data_1M24
# 
_entry.id   1M24 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.389 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   1M24         pdb_00001m24 10.2210/pdb1m24/pdb 
RCSB  RCSB016502   ?            ?                   
WWPDB D_1000016502 ?            ?                   
# 
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 2002-11-06 
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 2012-09-05 
6 'Structure model' 1 5 2012-12-12 
7 'Structure model' 1 6 2017-10-11 
8 'Structure model' 2 0 2023-11-15 
9 'Structure model' 2 1 2024-04-03 
# 
_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         ? 
_pdbx_audit_revision_details.details             ? 
# 
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' 'Derived calculations'      
9  6 'Structure model' Other                       
10 7 'Structure model' 'Refinement description'    
11 8 'Structure model' 'Atomic model'              
12 8 'Structure model' 'Data collection'           
13 8 'Structure model' 'Database references'       
14 8 'Structure model' 'Derived calculations'      
15 9 'Structure model' 'Refinement description'    
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 7 'Structure model' software                      
2 8 'Structure model' atom_site                     
3 8 'Structure model' chem_comp_atom                
4 8 'Structure model' chem_comp_bond                
5 8 'Structure model' database_2                    
6 8 'Structure model' struct_conn                   
7 8 'Structure model' struct_site                   
8 9 'Structure model' pdbx_initial_refinement_model 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 8 'Structure model' '_atom_site.auth_atom_id'             
2 8 'Structure model' '_atom_site.label_atom_id'            
3 8 'Structure model' '_database_2.pdbx_DOI'                
4 8 'Structure model' '_database_2.pdbx_database_accession' 
5 8 'Structure model' '_struct_conn.pdbx_leaving_atom_flag' 
6 8 'Structure model' '_struct_site.pdbx_auth_asym_id'      
7 8 'Structure model' '_struct_site.pdbx_auth_comp_id'      
8 8 'Structure model' '_struct_site.pdbx_auth_seq_id'       
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.entry_id                        1M24 
_pdbx_database_status.recvd_initial_deposition_date   2002-06-21 
_pdbx_database_status.deposit_site                    RCSB 
_pdbx_database_status.process_site                    PDBJ 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.SG_entry                        . 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
_pdbx_database_status.status_code_nmr_data            ? 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.content_type 
_pdbx_database_related.details 
PDB 1R9U unspecified 'SOLUTION STRUCTURE OF THE PEPTAIBOL ZERVAMICIN IIB IN METHANO'             
PDB 1DLZ unspecified 'SOLUTION STRUCTURE OF THE PEPTIABOL ZERVAMICIN IIB'                        
PDB 1IH9 unspecified 'SOLUTION STRUCTURE OF THE PEPTAIBOL ZERVAMICIN IIB BOUND TO DPC MICELLES'  
PDB 1GQ0 unspecified 'SOLUTION STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I'                         
PDB 1JOH unspecified 'CRYSTAL STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I'                          
PDB 1AMT unspecified 'CRYSTAL STRUCTURE OF THE PEPTAIBOL ALAMETHICIN'                            
PDB 1EE7 unspecified 'SOLUTION STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC MICELLES' 
PDB 1OB7 unspecified 'CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL C'                            
PDB 1OB6 unspecified 'CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL B'                            
PDB 1OB4 unspecified 'CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL A'                            
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Chugh, J.K.'   1 
'Brueckner, H.' 2 
'Wallace, B.A.' 3 
# 
_citation.id                        primary 
_citation.title                     
'Model for a Helical Bundle Channel Based on the High-Resolution Crystal Structure of Trichotoxin_A50E' 
_citation.journal_abbrev            Biochemistry 
_citation.journal_volume            41 
_citation.page_first                12934 
_citation.page_last                 ? 
_citation.year                      2002 
_citation.journal_id_ASTM           BICHAW 
_citation.country                   US 
_citation.journal_id_ISSN           0006-2960 
_citation.journal_id_CSD            0033 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   12390019 
_citation.pdbx_database_id_DOI      10.1021/BI026150Z 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Chugh, J.K.'   1 ? 
primary 'Brueckner, H.' 2 ? 
primary 'Wallace, B.A.' 3 ? 
# 
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 TRICHOTOXIN_A50E 1674.039 2 ? ? ? ? 
2 non-polymer syn ACETONITRILE     41.052   2 ? ? ? ? 
3 water       nat water            18.015   5 ? ? ? ? 
# 
_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       '(ACE)(AIB)G(AIB)L(AIB)Q(AIB)(AIB)(AIB)AA(AIB)PL(AIB)(AIB)Q(VOL)' 
_entity_poly.pdbx_seq_one_letter_code_can   XAGALAQAAAAAAPLAAQX 
_entity_poly.pdbx_strand_id                 A,B 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 ACETONITRILE CCN 
3 water        HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  AIB n 
1 3  GLY n 
1 4  AIB n 
1 5  LEU n 
1 6  AIB n 
1 7  GLN n 
1 8  AIB n 
1 9  AIB n 
1 10 AIB n 
1 11 ALA n 
1 12 ALA n 
1 13 AIB n 
1 14 PRO n 
1 15 LEU n 
1 16 AIB n 
1 17 AIB n 
1 18 GLN n 
1 19 VOL 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   'TRICHODERMA VIRIDE' 
_entity_src_nat.pdbx_ncbi_taxonomy_id      5547 
_entity_src_nat.genus                      ? 
_entity_src_nat.species                    ? 
_entity_src_nat.strain                     'NRRL 5242' 
_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                    ? 
# 
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 
ACE non-polymer         . 'ACETYL GROUP'               ? 'C2 H4 O'      44.053  
AIB 'L-peptide linking' n 'ALPHA-AMINOISOBUTYRIC ACID' ? 'C4 H9 N O2'   103.120 
ALA 'L-peptide linking' y ALANINE                      ? 'C3 H7 N O2'   89.093  
CCN non-polymer         . ACETONITRILE                 ? 'C2 H3 N'      41.052  
GLN 'L-peptide linking' y GLUTAMINE                    ? 'C5 H10 N2 O3' 146.144 
GLY 'peptide linking'   y GLYCINE                      ? 'C2 H5 N O2'   75.067  
HOH non-polymer         . WATER                        ? 'H2 O'         18.015  
LEU 'L-peptide linking' y LEUCINE                      ? 'C6 H13 N O2'  131.173 
PRO 'L-peptide linking' y PROLINE                      ? 'C5 H9 N O2'   115.130 
VOL 'L-peptide linking' . L-VALINOL                    ? 'C5 H13 N O'   103.163 
# 
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  ACE 1  0  0  ACE ACE A . n 
A 1 2  AIB 2  1  1  AIB AIB A . n 
A 1 3  GLY 3  2  2  GLY GLY A . n 
A 1 4  AIB 4  3  3  AIB AIB A . n 
A 1 5  LEU 5  4  4  LEU LEU A . n 
A 1 6  AIB 6  5  5  AIB AIB A . n 
A 1 7  GLN 7  6  6  GLN GLN A . n 
A 1 8  AIB 8  7  7  AIB AIB A . n 
A 1 9  AIB 9  8  8  AIB AIB A . n 
A 1 10 AIB 10 9  9  AIB AIB A . n 
A 1 11 ALA 11 10 10 ALA ALA A . n 
A 1 12 ALA 12 11 11 ALA ALA A . n 
A 1 13 AIB 13 12 12 AIB AIB A . n 
A 1 14 PRO 14 13 13 PRO PRO A . n 
A 1 15 LEU 15 14 14 LEU LEU A . n 
A 1 16 AIB 16 15 15 AIB AIB A . n 
A 1 17 AIB 17 16 16 AIB AIB A . n 
A 1 18 GLN 18 17 17 GLN GLN A . n 
A 1 19 VOL 19 18 18 VOL VOL A . n 
B 1 1  ACE 1  0  0  ACE ACE B . n 
B 1 2  AIB 2  1  1  AIB AIB B . n 
B 1 3  GLY 3  2  2  GLY GLY B . n 
B 1 4  AIB 4  3  3  AIB AIB B . n 
B 1 5  LEU 5  4  4  LEU LEU B . n 
B 1 6  AIB 6  5  5  AIB AIB B . n 
B 1 7  GLN 7  6  6  GLN GLN B . n 
B 1 8  AIB 8  7  7  AIB AIB B . n 
B 1 9  AIB 9  8  8  AIB AIB B . n 
B 1 10 AIB 10 9  9  AIB AIB B . n 
B 1 11 ALA 11 10 10 ALA ALA B . n 
B 1 12 ALA 12 11 11 ALA ALA B . n 
B 1 13 AIB 13 12 12 AIB AIB B . n 
B 1 14 PRO 14 13 13 PRO PRO B . n 
B 1 15 LEU 15 14 14 LEU LEU B . n 
B 1 16 AIB 16 15 15 AIB AIB B . n 
B 1 17 AIB 17 16 16 AIB AIB B . n 
B 1 18 GLN 18 17 17 GLN GLN B . n 
B 1 19 VOL 19 18 18 VOL VOL B . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 2 CCN 1 19   19   CCN CCN A . 
D 2 CCN 1 19   19   CCN CCN B . 
E 3 HOH 1 2001 2001 HOH HOH A . 
E 3 HOH 2 2002 2002 HOH HOH A . 
F 3 HOH 1 2001 2001 HOH HOH B . 
F 3 HOH 2 2002 2002 HOH HOH B . 
F 3 HOH 3 2003 2003 HOH HOH B . 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
MOLREP    phasing          .                   ? 1 
ARP/wARP  'model building' .                   ? 2 
SHELXL-97 refinement       .                   ? 3 
SMART     'data reduction' 'V. 5.054 (BRUKER)' ? 4 
# 
_cell.entry_id           1M24 
_cell.length_a           9.490 
_cell.length_b           16.850 
_cell.length_c           31.680 
_cell.angle_alpha        95.77 
_cell.angle_beta         98.07 
_cell.angle_gamma        99.45 
_cell.Z_PDB              2 
_cell.pdbx_unique_axis   ? 
_cell.length_a_esd       ? 
_cell.length_b_esd       ? 
_cell.length_c_esd       ? 
_cell.angle_alpha_esd    ? 
_cell.angle_beta_esd     ? 
_cell.angle_gamma_esd    ? 
# 
_symmetry.entry_id                         1M24 
_symmetry.space_group_name_H-M             'P 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                1 
_symmetry.space_group_name_Hall            ? 
# 
_exptl.entry_id          1M24 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      1.30 
_exptl_crystal.density_percent_sol   8.28 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          ? 
_exptl_crystal_grow.temp            ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.pdbx_details    'METHANOL:ACETONITRILE 1:10, EVAPORATION, RECRYSTALLIZATION, TEMPERATURE 268K' 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           150 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               CCD 
_diffrn_detector.type                   'ADSC QUANTUM 4' 
_diffrn_detector.pdbx_collection_date   2001-04-24 
_diffrn_detector.details                ? 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.monochromator                    'SILICON 111' 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.6883 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        SRS 
_diffrn_source.pdbx_synchrotron_site       SRS 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_wavelength             0.6883 
_diffrn_source.pdbx_wavelength_list        ? 
# 
_reflns.pdbx_diffrn_id               1 
_reflns.pdbx_ordinal                 1 
_reflns.entry_id                     1M24 
_reflns.observed_criterion_sigma_I   0.000 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             10.000 
_reflns.d_resolution_high            0.900 
_reflns.number_obs                   13427 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         99.7 
_reflns.pdbx_Rmerge_I_obs            0.05140 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        15.0300 
_reflns.B_iso_Wilson_estimate        ? 
_reflns.pdbx_redundancy              2.790 
_reflns.R_free_details               ? 
_reflns.limit_h_max                  ? 
_reflns.limit_h_min                  ? 
_reflns.limit_k_max                  ? 
_reflns.limit_k_min                  ? 
_reflns.limit_l_max                  ? 
_reflns.limit_l_min                  ? 
_reflns.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.pdbx_chi_squared             ? 
_reflns.pdbx_scaling_rejects         ? 
# 
_reflns_shell.pdbx_diffrn_id         1 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.d_res_high             0.90 
_reflns_shell.d_res_low              0.95 
_reflns_shell.percent_possible_all   99.9 
_reflns_shell.Rmerge_I_obs           0.26140 
_reflns_shell.pdbx_Rsym_value        ? 
_reflns_shell.meanI_over_sigI_obs    2.360 
_reflns_shell.pdbx_redundancy        2.18 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.number_unique_all      ? 
_reflns_shell.number_measured_all    ? 
_reflns_shell.number_measured_obs    ? 
_reflns_shell.number_unique_obs      ? 
_reflns_shell.pdbx_chi_squared       ? 
# 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.entry_id                                 1M24 
_refine.pdbx_diffrn_id                           1 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.ls_number_reflns_obs                     ? 
_refine.ls_number_reflns_all                     13427 
_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                             10.00 
_refine.ls_d_res_high                            0.90 
_refine.ls_percent_reflns_obs                    99.7 
_refine.ls_R_factor_obs                          0.075 
_refine.ls_R_factor_all                          0.076 
_refine.ls_R_factor_R_work                       ? 
_refine.ls_R_factor_R_free                       0.092 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_percent_reflns_R_free                 5.100 
_refine.ls_number_reflns_R_free                  688 
_refine.ls_number_parameters                     2244 
_refine.ls_number_restraints                     2814 
_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               THROUGHOUT 
_refine.details                                  'USED WEIGHTED FULL MATRIX LEAST SQUARES PROCEDURE, NO RESTRAINTS USED' 
_refine.pdbx_starting_model                      'MODEL OF HELICAL PEPTIDE, RESIDUES 1-13.' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_stereochemistry_target_values       'ENGH & HUBER' 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_R_Free_selection_details            RANDOM 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.overall_SU_ML                            ? 
_refine.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.ls_redundancy_reflns_obs                 ? 
_refine.B_iso_min                                ? 
_refine.B_iso_max                                ? 
_refine.overall_SU_R_free                        ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
# 
_refine_analyze.pdbx_refine_id                  'X-RAY DIFFRACTION' 
_refine_analyze.entry_id                        1M24 
_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          278.00 
_refine_analyze.occupancy_sum_non_hydrogen      249.00 
_refine_analyze.pdbx_Luzzati_d_res_high_obs     ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        238 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         6 
_refine_hist.number_atoms_solvent             5 
_refine_hist.number_atoms_total               249 
_refine_hist.d_res_high                       0.90 
_refine_hist.d_res_low                        10.00 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.pdbx_restraint_function 
s_bond_d               0.026 ? ? ? 'X-RAY DIFFRACTION' ? 
s_angle_d              0.026 ? ? ? 'X-RAY DIFFRACTION' ? 
s_similar_dist         0.000 ? ? ? 'X-RAY DIFFRACTION' ? 
s_from_restr_planes    0.026 ? ? ? 'X-RAY DIFFRACTION' ? 
s_zero_chiral_vol      0.101 ? ? ? 'X-RAY DIFFRACTION' ? 
s_non_zero_chiral_vol  1.186 ? ? ? '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    0.030 ? ? ? 'X-RAY DIFFRACTION' ? 
s_approx_iso_adps      0.091 ? ? ? 'X-RAY DIFFRACTION' ? 
# 
_pdbx_refine.pdbx_refine_id                              'X-RAY DIFFRACTION' 
_pdbx_refine.entry_id                                    1M24 
_pdbx_refine.R_factor_all_no_cutoff                      0.076 
_pdbx_refine.R_factor_obs_no_cutoff                      0.075 
_pdbx_refine.free_R_factor_no_cutoff                     0.092 
_pdbx_refine.free_R_error_no_cutoff                      ? 
_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff     5.100 
_pdbx_refine.free_R_val_test_set_ct_no_cutoff            688 
_pdbx_refine.R_factor_all_4sig_cutoff                    0.057 
_pdbx_refine.R_factor_obs_4sig_cutoff                    0.056 
_pdbx_refine.free_R_factor_4sig_cutoff                   0.072 
_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff   5.000 
_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff          508 
_pdbx_refine.number_reflns_obs_4sig_cutoff               10153 
# 
_database_PDB_matrix.entry_id          1M24 
_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 
# 
_struct.entry_id                  1M24 
_struct.title                     'Trichotoxin_A50E, An Ion Channel-Forming Polypeptide' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1M24 
_struct_keywords.pdbx_keywords   ANTIBIOTIC 
_struct_keywords.text            'TRICHOTOXIN, PEPTAIBOL, ANTIBACTERIAL, ANTIFUNGAL, ANTIBIOTIC' 
# 
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 2 ? 
D N N 2 ? 
E N N 3 ? 
F N N 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    NOR 
_struct_ref.db_code                    NOR01101 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           ? 
_struct_ref.pdbx_db_accession          NOR01101 
_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 1M24 A 1 ? 19 ? NOR01101 0 ? 18 ? 0 18 
2 1 1M24 B 1 ? 19 ? NOR01101 0 ? 18 ? 0 18 
# 
loop_
_pdbx_struct_assembly.id 
_pdbx_struct_assembly.details 
_pdbx_struct_assembly.method_details 
_pdbx_struct_assembly.oligomeric_details 
_pdbx_struct_assembly.oligomeric_count 
1 author_defined_assembly   ?    dimeric 2 
2 software_defined_assembly PISA dimeric 2 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
2 'ABSA (A^2)' 820  ? 
2 MORE         -7   ? 
2 'SSA (A^2)'  3660 ? 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,B,C,D,E,F 
2 1 A,C,E       
2 2 B,D,F       
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z     1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 0.0000000000  0.0000000000 0.0000000000 1.0000000000 0.0000000000 
2 'crystal symmetry operation' 1_665 x+1,y+1,z 1.0000000000 0.0000000000 0.0000000000 6.7234516353 0.0000000000 1.0000000000 
0.0000000000 16.6213329834 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 1 AIB A 2 ? GLN A 18 ? AIB A 1 GLN A 17 1 ? 17 
HELX_P HELX_P2 2 AIB B 2 ? GLN B 18 ? AIB B 1 GLN B 17 1 ? 17 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_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 
_struct_conn.pdbx_role 
covale1  covale both ? A ACE 1  C ? ? ? 1_555 A AIB 2  N ? ? A ACE 0  A AIB 1  1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale2  covale both ? A AIB 2  C ? ? ? 1_555 A GLY 3  N ? ? A AIB 1  A GLY 2  1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale3  covale both ? A GLY 3  C ? ? ? 1_555 A AIB 4  N ? ? A GLY 2  A AIB 3  1_555 ? ? ? ? ? ? ? 1.316 ? ? 
covale4  covale both ? A AIB 4  C ? ? ? 1_555 A LEU 5  N ? ? A AIB 3  A LEU 4  1_555 ? ? ? ? ? ? ? 1.353 ? ? 
covale5  covale both ? A LEU 5  C ? ? ? 1_555 A AIB 6  N ? ? A LEU 4  A AIB 5  1_555 ? ? ? ? ? ? ? 1.339 ? ? 
covale6  covale both ? A AIB 6  C ? ? ? 1_555 A GLN 7  N ? ? A AIB 5  A GLN 6  1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale7  covale both ? A GLN 7  C ? ? ? 1_555 A AIB 8  N ? ? A GLN 6  A AIB 7  1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale8  covale both ? A AIB 8  C ? ? ? 1_555 A AIB 9  N ? ? A AIB 7  A AIB 8  1_555 ? ? ? ? ? ? ? 1.337 ? ? 
covale9  covale both ? A AIB 9  C ? ? ? 1_555 A AIB 10 N ? ? A AIB 8  A AIB 9  1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale10 covale both ? A AIB 10 C ? ? ? 1_555 A ALA 11 N ? ? A AIB 9  A ALA 10 1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale11 covale both ? A ALA 12 C ? ? ? 1_555 A AIB 13 N ? ? A ALA 11 A AIB 12 1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale12 covale both ? A AIB 13 C ? ? ? 1_555 A PRO 14 N ? ? A AIB 12 A PRO 13 1_555 ? ? ? ? ? ? ? 1.347 ? ? 
covale13 covale both ? A LEU 15 C ? ? ? 1_555 A AIB 16 N ? ? A LEU 14 A AIB 15 1_555 ? ? ? ? ? ? ? 1.341 ? ? 
covale14 covale both ? A AIB 16 C ? ? ? 1_555 A AIB 17 N ? ? A AIB 15 A AIB 16 1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale15 covale both ? A AIB 17 C ? ? ? 1_555 A GLN 18 N ? ? A AIB 16 A GLN 17 1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale16 covale both ? A GLN 18 C ? ? ? 1_555 A VOL 19 N ? ? A GLN 17 A VOL 18 1_555 ? ? ? ? ? ? ? 1.307 ? ? 
covale17 covale both ? B ACE 1  C ? ? ? 1_555 B AIB 2  N ? ? B ACE 0  B AIB 1  1_555 ? ? ? ? ? ? ? 1.268 ? ? 
covale18 covale both ? B AIB 2  C ? ? ? 1_555 B GLY 3  N ? ? B AIB 1  B GLY 2  1_555 ? ? ? ? ? ? ? 1.323 ? ? 
covale19 covale both ? B GLY 3  C ? ? ? 1_555 B AIB 4  N ? ? B GLY 2  B AIB 3  1_555 ? ? ? ? ? ? ? 1.318 ? ? 
covale20 covale both ? B AIB 4  C ? ? ? 1_555 B LEU 5  N ? ? B AIB 3  B LEU 4  1_555 ? ? ? ? ? ? ? 1.338 ? ? 
covale21 covale both ? B LEU 5  C ? ? ? 1_555 B AIB 6  N ? ? B LEU 4  B AIB 5  1_555 ? ? ? ? ? ? ? 1.305 ? ? 
covale22 covale both ? B AIB 6  C ? ? ? 1_555 B GLN 7  N ? ? B AIB 5  B GLN 6  1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale23 covale both ? B GLN 7  C ? ? ? 1_555 B AIB 8  N ? ? B GLN 6  B AIB 7  1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale24 covale both ? B AIB 8  C ? ? ? 1_555 B AIB 9  N ? ? B AIB 7  B AIB 8  1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale25 covale both ? B AIB 9  C ? ? ? 1_555 B AIB 10 N ? ? B AIB 8  B AIB 9  1_555 ? ? ? ? ? ? ? 1.309 ? ? 
covale26 covale both ? B AIB 10 C ? ? ? 1_555 B ALA 11 N ? ? B AIB 9  B ALA 10 1_555 ? ? ? ? ? ? ? 1.321 ? ? 
covale27 covale both ? B ALA 12 C ? ? ? 1_555 B AIB 13 N ? ? B ALA 11 B AIB 12 1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale28 covale both ? B AIB 13 C ? ? ? 1_555 B PRO 14 N ? ? B AIB 12 B PRO 13 1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale29 covale both ? B LEU 15 C ? ? ? 1_555 B AIB 16 N ? ? B LEU 14 B AIB 15 1_555 ? ? ? ? ? ? ? 1.337 ? ? 
covale30 covale both ? B AIB 16 C ? ? ? 1_555 B AIB 17 N ? ? B AIB 15 B AIB 16 1_555 ? ? ? ? ? ? ? 1.319 ? ? 
covale31 covale both ? B AIB 17 C ? ? ? 1_555 B GLN 18 N ? ? B AIB 16 B GLN 17 1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale32 covale both ? B GLN 18 C ? ? ? 1_555 B VOL 19 N ? ? B GLN 17 B VOL 18 1_555 ? ? ? ? ? ? ? 1.317 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
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 A CCN 19 ? 9  'BINDING SITE FOR RESIDUE CCN A 19'            
AC2 Software B CCN 19 ? 8  'BINDING SITE FOR RESIDUE CCN B 19'            
AC3 Software ? ?   ?  ? 30 'BINDING SITE FOR CHAIN A OF TRICHOTOXIN_A50E' 
AC4 Software ? ?   ?  ? 32 'BINDING SITE FOR CHAIN B OF TRICHOTOXIN_A50E' 
# 
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 9  GLN A 7  ? GLN A 6    . ? 1_555 ? 
2  AC1 9  ACE B 1  ? ACE B 0    . ? 1_656 ? 
3  AC1 9  AIB B 2  ? AIB B 1    . ? 1_556 ? 
4  AC1 9  LEU B 15 ? LEU B 14   . ? 1_555 ? 
5  AC1 9  AIB B 16 ? AIB B 15   . ? 1_455 ? 
6  AC1 9  AIB B 17 ? AIB B 16   . ? 1_455 ? 
7  AC1 9  GLN B 18 ? GLN B 17   . ? 1_555 ? 
8  AC1 9  VOL B 19 ? VOL B 18   . ? 1_455 ? 
9  AC1 9  VOL B 19 ? VOL B 18   . ? 1_555 ? 
10 AC2 8  AIB A 2  ? AIB A 1    . ? 1_454 ? 
11 AC2 8  GLY A 3  ? GLY A 2    . ? 1_454 ? 
12 AC2 8  GLN A 18 ? GLN A 17   . ? 1_555 ? 
13 AC2 8  GLN A 18 ? GLN A 17   . ? 1_455 ? 
14 AC2 8  HOH E .  ? HOH A 2002 . ? 1_455 ? 
15 AC2 8  AIB B 6  ? AIB B 5    . ? 1_555 ? 
16 AC2 8  GLN B 7  ? GLN B 6    . ? 1_555 ? 
17 AC2 8  GLN B 7  ? GLN B 6    . ? 1_655 ? 
18 AC3 30 CCN C .  ? CCN A 19   . ? 1_555 ? 
19 AC3 30 HOH E .  ? HOH A 2001 . ? 1_555 ? 
20 AC3 30 HOH E .  ? HOH A 2001 . ? 1_655 ? 
21 AC3 30 HOH E .  ? HOH A 2002 . ? 1_455 ? 
22 AC3 30 HOH E .  ? HOH A 2002 . ? 1_555 ? 
23 AC3 30 ACE B 1  ? ACE B 0    . ? 1_656 ? 
24 AC3 30 AIB B 2  ? AIB B 1    . ? 1_656 ? 
25 AC3 30 AIB B 2  ? AIB B 1    . ? 1_666 ? 
26 AC3 30 GLY B 3  ? GLY B 2    . ? 1_656 ? 
27 AC3 30 AIB B 4  ? AIB B 3    . ? 1_656 ? 
28 AC3 30 LEU B 5  ? LEU B 4    . ? 1_766 ? 
29 AC3 30 GLN B 7  ? GLN B 6    . ? 1_656 ? 
30 AC3 30 GLN B 7  ? GLN B 6    . ? 1_755 ? 
31 AC3 30 GLN B 7  ? GLN B 6    . ? 1_655 ? 
32 AC3 30 AIB B 10 ? AIB B 9    . ? 1_655 ? 
33 AC3 30 ALA B 11 ? ALA B 10   . ? 1_655 ? 
34 AC3 30 ALA B 12 ? ALA B 11   . ? 1_665 ? 
35 AC3 30 AIB B 13 ? AIB B 12   . ? 1_555 ? 
36 AC3 30 PRO B 14 ? PRO B 13   . ? 1_655 ? 
37 AC3 30 PRO B 14 ? PRO B 13   . ? 1_555 ? 
38 AC3 30 LEU B 15 ? LEU B 14   . ? 1_665 ? 
39 AC3 30 AIB B 16 ? AIB B 15   . ? 1_565 ? 
40 AC3 30 AIB B 17 ? AIB B 16   . ? 1_555 ? 
41 AC3 30 GLN B 18 ? GLN B 17   . ? 1_555 ? 
42 AC3 30 VOL B 19 ? VOL B 18   . ? 1_565 ? 
43 AC3 30 CCN D .  ? CCN B 19   . ? 1_555 ? 
44 AC3 30 CCN D .  ? CCN B 19   . ? 1_655 ? 
45 AC3 30 CCN D .  ? CCN B 19   . ? 1_656 ? 
46 AC3 30 HOH F .  ? HOH B 2003 . ? 1_555 ? 
47 AC3 30 HOH F .  ? HOH B 2003 . ? 1_655 ? 
48 AC4 32 ACE A 1  ? ACE A 0    . ? 1_454 ? 
49 AC4 32 AIB A 2  ? AIB A 1    . ? 1_344 ? 
50 AC4 32 GLY A 3  ? GLY A 2    . ? 1_454 ? 
51 AC4 32 AIB A 4  ? AIB A 3    . ? 1_454 ? 
52 AC4 32 LEU A 5  ? LEU A 4    . ? 1_444 ? 
53 AC4 32 GLN A 7  ? GLN A 6    . ? 1_454 ? 
54 AC4 32 GLN A 7  ? GLN A 6    . ? 1_555 ? 
55 AC4 32 AIB A 8  ? AIB A 7    . ? 1_545 ? 
56 AC4 32 AIB A 9  ? AIB A 8    . ? 1_545 ? 
57 AC4 32 AIB A 10 ? AIB A 9    . ? 1_555 ? 
58 AC4 32 ALA A 11 ? ALA A 10   . ? 1_555 ? 
59 AC4 32 ALA A 12 ? ALA A 11   . ? 1_445 ? 
60 AC4 32 ALA A 12 ? ALA A 11   . ? 1_545 ? 
61 AC4 32 AIB A 13 ? AIB A 12   . ? 1_455 ? 
62 AC4 32 PRO A 14 ? PRO A 13   . ? 1_455 ? 
63 AC4 32 PRO A 14 ? PRO A 13   . ? 1_555 ? 
64 AC4 32 LEU A 15 ? LEU A 14   . ? 1_445 ? 
65 AC4 32 LEU A 15 ? LEU A 14   . ? 1_545 ? 
66 AC4 32 AIB A 17 ? AIB A 16   . ? 1_455 ? 
67 AC4 32 GLN A 18 ? GLN A 17   . ? 1_455 ? 
68 AC4 32 VOL A 19 ? VOL A 18   . ? 1_355 ? 
69 AC4 32 CCN C .  ? CCN A 19   . ? 1_555 ? 
70 AC4 32 CCN C .  ? CCN A 19   . ? 1_655 ? 
71 AC4 32 CCN C .  ? CCN A 19   . ? 1_454 ? 
72 AC4 32 CCN C .  ? CCN A 19   . ? 1_554 ? 
73 AC4 32 CCN D .  ? CCN B 19   . ? 1_455 ? 
74 AC4 32 CCN D .  ? CCN B 19   . ? 1_555 ? 
75 AC4 32 HOH F .  ? HOH B 2001 . ? 1_655 ? 
76 AC4 32 HOH F .  ? HOH B 2001 . ? 1_555 ? 
77 AC4 32 HOH F .  ? HOH B 2002 . ? 1_555 ? 
78 AC4 32 HOH F .  ? HOH B 2002 . ? 1_454 ? 
79 AC4 32 HOH F .  ? HOH B 2003 . ? 1_555 ? 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   HH 
_pdbx_validate_close_contact.auth_asym_id_1   A 
_pdbx_validate_close_contact.auth_comp_id_1   VOL 
_pdbx_validate_close_contact.auth_seq_id_1    18 
_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   HOH 
_pdbx_validate_close_contact.auth_seq_id_2    2002 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             1.55 
# 
_pdbx_validate_symm_contact.id                1 
_pdbx_validate_symm_contact.PDB_model_num     1 
_pdbx_validate_symm_contact.auth_atom_id_1    HH2 
_pdbx_validate_symm_contact.auth_asym_id_1    B 
_pdbx_validate_symm_contact.auth_comp_id_1    VOL 
_pdbx_validate_symm_contact.auth_seq_id_1     18 
_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
_pdbx_validate_symm_contact.label_alt_id_1    ? 
_pdbx_validate_symm_contact.site_symmetry_1   1_555 
_pdbx_validate_symm_contact.auth_atom_id_2    H22 
_pdbx_validate_symm_contact.auth_asym_id_2    A 
_pdbx_validate_symm_contact.auth_comp_id_2    CCN 
_pdbx_validate_symm_contact.auth_seq_id_2     19 
_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
_pdbx_validate_symm_contact.label_alt_id_2    ? 
_pdbx_validate_symm_contact.site_symmetry_2   1_655 
_pdbx_validate_symm_contact.dist              1.35 
# 
_pdbx_molecule_features.prd_id    PRD_000160 
_pdbx_molecule_features.name      'TRICHOTOXIN A50E' 
_pdbx_molecule_features.type      Peptaibol 
_pdbx_molecule_features.class     Antibiotic 
_pdbx_molecule_features.details   
;TRICHOTOXIN_A50E IS AN OCTADECAMERIC HELICAL PEPTIDE.
 THE N-TERM IS ACETYLATED (RESIDUE 0)
;
# 
loop_
_pdbx_molecule.instance_id 
_pdbx_molecule.prd_id 
_pdbx_molecule.asym_id 
1 PRD_000160 A 
2 PRD_000160 B 
# 
_pdbx_entry_details.entry_id                 1M24 
_pdbx_entry_details.compound_details         
;TRICHOTOXIN_A50E IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL
 FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES.
 HERE, TRICHOTOXIN_A50E IS REPRESENTED BY THE SEQUENCE (SEQRES)
;
_pdbx_entry_details.source_details           ? 
_pdbx_entry_details.nonpolymer_details       ? 
_pdbx_entry_details.sequence_details         ? 
_pdbx_entry_details.has_ligand_of_interest   ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
ACE C    C N N 1   
ACE O    O N N 2   
ACE CH3  C N N 3   
ACE H    H N N 4   
ACE H1   H N N 5   
ACE H2   H N N 6   
ACE H3   H N N 7   
AIB N    N N N 8   
AIB CA   C N N 9   
AIB C    C N N 10  
AIB O    O N N 11  
AIB OXT  O N N 12  
AIB CB1  C N N 13  
AIB CB2  C N N 14  
AIB H    H N N 15  
AIB H2   H N N 16  
AIB HXT  H N N 17  
AIB HB11 H N N 18  
AIB HB12 H N N 19  
AIB HB13 H N N 20  
AIB HB21 H N N 21  
AIB HB22 H N N 22  
AIB HB23 H N N 23  
ALA N    N N N 24  
ALA CA   C N S 25  
ALA C    C N N 26  
ALA O    O N N 27  
ALA CB   C N N 28  
ALA OXT  O N N 29  
ALA H    H N N 30  
ALA H2   H N N 31  
ALA HA   H N N 32  
ALA HB1  H N N 33  
ALA HB2  H N N 34  
ALA HB3  H N N 35  
ALA HXT  H N N 36  
CCN N    N N N 37  
CCN C1   C N N 38  
CCN C2   C N N 39  
CCN H21  H N N 40  
CCN H22  H N N 41  
CCN H23  H N N 42  
GLN N    N N N 43  
GLN CA   C N S 44  
GLN C    C N N 45  
GLN O    O N N 46  
GLN CB   C N N 47  
GLN CG   C N N 48  
GLN CD   C N N 49  
GLN OE1  O N N 50  
GLN NE2  N N N 51  
GLN OXT  O N N 52  
GLN H    H N N 53  
GLN H2   H N N 54  
GLN HA   H N N 55  
GLN HB2  H N N 56  
GLN HB3  H N N 57  
GLN HG2  H N N 58  
GLN HG3  H N N 59  
GLN HE21 H N N 60  
GLN HE22 H N N 61  
GLN HXT  H N N 62  
GLY N    N N N 63  
GLY CA   C N N 64  
GLY C    C N N 65  
GLY O    O N N 66  
GLY OXT  O N N 67  
GLY H    H N N 68  
GLY H2   H N N 69  
GLY HA2  H N N 70  
GLY HA3  H N N 71  
GLY HXT  H N N 72  
HOH O    O N N 73  
HOH H1   H N N 74  
HOH H2   H N N 75  
LEU N    N N N 76  
LEU CA   C N S 77  
LEU C    C N N 78  
LEU O    O N N 79  
LEU CB   C N N 80  
LEU CG   C N N 81  
LEU CD1  C N N 82  
LEU CD2  C N N 83  
LEU OXT  O N N 84  
LEU H    H N N 85  
LEU H2   H N N 86  
LEU HA   H N N 87  
LEU HB2  H N N 88  
LEU HB3  H N N 89  
LEU HG   H N N 90  
LEU HD11 H N N 91  
LEU HD12 H N N 92  
LEU HD13 H N N 93  
LEU HD21 H N N 94  
LEU HD22 H N N 95  
LEU HD23 H N N 96  
LEU HXT  H N N 97  
PRO N    N N N 98  
PRO CA   C N S 99  
PRO C    C N N 100 
PRO O    O N N 101 
PRO CB   C N N 102 
PRO CG   C N N 103 
PRO CD   C N N 104 
PRO OXT  O N N 105 
PRO H    H N N 106 
PRO HA   H N N 107 
PRO HB2  H N N 108 
PRO HB3  H N N 109 
PRO HG2  H N N 110 
PRO HG3  H N N 111 
PRO HD2  H N N 112 
PRO HD3  H N N 113 
PRO HXT  H N N 114 
VOL N    N N N 115 
VOL CA   C N S 116 
VOL CB   C N N 117 
VOL CG1  C N N 118 
VOL CG2  C N N 119 
VOL C    C N N 120 
VOL O    O N N 121 
VOL H    H N N 122 
VOL H2   H N N 123 
VOL HA   H N N 124 
VOL HB   H N N 125 
VOL HG1  H N N 126 
VOL HG2  H N N 127 
VOL HG3  H N N 128 
VOL H21  H N N 129 
VOL H22  H N N 130 
VOL H23  H N N 131 
VOL HH1  H N N 132 
VOL HH2  H N N 133 
VOL HH   H N N 134 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ACE C   O    doub N N 1   
ACE C   CH3  sing N N 2   
ACE C   H    sing N N 3   
ACE CH3 H1   sing N N 4   
ACE CH3 H2   sing N N 5   
ACE CH3 H3   sing N N 6   
AIB N   CA   sing N N 7   
AIB N   H    sing N N 8   
AIB N   H2   sing N N 9   
AIB CA  C    sing N N 10  
AIB CA  CB1  sing N N 11  
AIB CA  CB2  sing N N 12  
AIB C   O    doub N N 13  
AIB C   OXT  sing N N 14  
AIB OXT HXT  sing N N 15  
AIB CB1 HB11 sing N N 16  
AIB CB1 HB12 sing N N 17  
AIB CB1 HB13 sing N N 18  
AIB CB2 HB21 sing N N 19  
AIB CB2 HB22 sing N N 20  
AIB CB2 HB23 sing N N 21  
ALA N   CA   sing N N 22  
ALA N   H    sing N N 23  
ALA N   H2   sing N N 24  
ALA CA  C    sing N N 25  
ALA CA  CB   sing N N 26  
ALA CA  HA   sing N N 27  
ALA C   O    doub N N 28  
ALA C   OXT  sing N N 29  
ALA CB  HB1  sing N N 30  
ALA CB  HB2  sing N N 31  
ALA CB  HB3  sing N N 32  
ALA OXT HXT  sing N N 33  
CCN N   C1   trip N N 34  
CCN C1  C2   sing N N 35  
CCN C2  H21  sing N N 36  
CCN C2  H22  sing N N 37  
CCN C2  H23  sing N N 38  
GLN N   CA   sing N N 39  
GLN N   H    sing N N 40  
GLN N   H2   sing N N 41  
GLN CA  C    sing N N 42  
GLN CA  CB   sing N N 43  
GLN CA  HA   sing N N 44  
GLN C   O    doub N N 45  
GLN C   OXT  sing N N 46  
GLN CB  CG   sing N N 47  
GLN CB  HB2  sing N N 48  
GLN CB  HB3  sing N N 49  
GLN CG  CD   sing N N 50  
GLN CG  HG2  sing N N 51  
GLN CG  HG3  sing N N 52  
GLN CD  OE1  doub N N 53  
GLN CD  NE2  sing N N 54  
GLN NE2 HE21 sing N N 55  
GLN NE2 HE22 sing N N 56  
GLN OXT HXT  sing N N 57  
GLY N   CA   sing N N 58  
GLY N   H    sing N N 59  
GLY N   H2   sing N N 60  
GLY CA  C    sing N N 61  
GLY CA  HA2  sing N N 62  
GLY CA  HA3  sing N N 63  
GLY C   O    doub N N 64  
GLY C   OXT  sing N N 65  
GLY OXT HXT  sing N N 66  
HOH O   H1   sing N N 67  
HOH O   H2   sing N N 68  
LEU N   CA   sing N N 69  
LEU N   H    sing N N 70  
LEU N   H2   sing N N 71  
LEU CA  C    sing N N 72  
LEU CA  CB   sing N N 73  
LEU CA  HA   sing N N 74  
LEU C   O    doub N N 75  
LEU C   OXT  sing N N 76  
LEU CB  CG   sing N N 77  
LEU CB  HB2  sing N N 78  
LEU CB  HB3  sing N N 79  
LEU CG  CD1  sing N N 80  
LEU CG  CD2  sing N N 81  
LEU CG  HG   sing N N 82  
LEU CD1 HD11 sing N N 83  
LEU CD1 HD12 sing N N 84  
LEU CD1 HD13 sing N N 85  
LEU CD2 HD21 sing N N 86  
LEU CD2 HD22 sing N N 87  
LEU CD2 HD23 sing N N 88  
LEU OXT HXT  sing N N 89  
PRO N   CA   sing N N 90  
PRO N   CD   sing N N 91  
PRO N   H    sing N N 92  
PRO CA  C    sing N N 93  
PRO CA  CB   sing N N 94  
PRO CA  HA   sing N N 95  
PRO C   O    doub N N 96  
PRO C   OXT  sing N N 97  
PRO CB  CG   sing N N 98  
PRO CB  HB2  sing N N 99  
PRO CB  HB3  sing N N 100 
PRO CG  CD   sing N N 101 
PRO CG  HG2  sing N N 102 
PRO CG  HG3  sing N N 103 
PRO CD  HD2  sing N N 104 
PRO CD  HD3  sing N N 105 
PRO OXT HXT  sing N N 106 
VOL N   CA   sing N N 107 
VOL N   H    sing N N 108 
VOL N   H2   sing N N 109 
VOL CA  CB   sing N N 110 
VOL CA  C    sing N N 111 
VOL CA  HA   sing N N 112 
VOL CB  CG1  sing N N 113 
VOL CB  CG2  sing N N 114 
VOL CB  HB   sing N N 115 
VOL CG1 HG1  sing N N 116 
VOL CG1 HG2  sing N N 117 
VOL CG1 HG3  sing N N 118 
VOL CG2 H21  sing N N 119 
VOL CG2 H22  sing N N 120 
VOL CG2 H23  sing N N 121 
VOL C   O    sing N N 122 
VOL C   HH1  sing N N 123 
VOL C   HH2  sing N N 124 
VOL O   HH   sing N N 125 
# 
_pdbx_initial_refinement_model.accession_code   ? 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             other 
_pdbx_initial_refinement_model.source_name      ? 
_pdbx_initial_refinement_model.details          'MODEL OF HELICAL PEPTIDE, RESIDUES 1-13.' 
# 
_atom_sites.entry_id                    1M24 
_atom_sites.fract_transf_matrix[1][1]   0.105374 
_atom_sites.fract_transf_matrix[1][2]   0.017539 
_atom_sites.fract_transf_matrix[1][3]   0.017299 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.060164 
_atom_sites.fract_transf_matrix[2][3]   0.007675 
_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]   0.032140 
_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 
HETATM 1   C C    . ACE A 1 1  ? 3.466  5.475  29.446  1.00 4.46  ? 0    ACE A C    1 
HETATM 2   O O    . ACE A 1 1  ? 3.268  5.775  28.243  1.00 4.96  ? 0    ACE A O    1 
HETATM 3   C CH3  . ACE A 1 1  ? 2.332  5.601  30.465  1.00 6.06  ? 0    ACE A CH3  1 
HETATM 4   H H1   . ACE A 1 1  ? 2.650  5.338  31.332  1.00 9.09  ? 0    ACE A H1   1 
HETATM 5   H H2   . ACE A 1 1  ? 1.604  5.031  30.206  1.00 9.09  ? 0    ACE A H2   1 
HETATM 6   H H3   . ACE A 1 1  ? 2.029  6.511  30.498  1.00 9.09  ? 0    ACE A H3   1 
HETATM 7   N N    . AIB A 1 2  ? 4.656  5.074  29.882  1.00 4.47  ? 1    AIB A N    1 
HETATM 8   C CA   . AIB A 1 2  ? 5.822  5.023  29.012  1.00 4.39  ? 1    AIB A CA   1 
HETATM 9   C C    . AIB A 1 2  ? 5.510  4.135  27.812  1.00 3.57  ? 1    AIB A C    1 
HETATM 10  O O    . AIB A 1 2  ? 5.843  4.454  26.664  1.00 4.42  ? 1    AIB A O    1 
HETATM 11  C CB1  . AIB A 1 2  ? 6.960  4.359  29.800  1.00 5.74  ? 1    AIB A CB1  1 
HETATM 12  C CB2  . AIB A 1 2  ? 6.267  6.403  28.580  1.00 6.42  ? 1    AIB A CB2  1 
HETATM 13  H H    . AIB A 1 2  ? 4.739  4.836  30.704  1.00 5.36  ? 1    AIB A H    1 
HETATM 14  H HB11 . AIB A 1 2  ? 7.171  4.894  30.569  1.00 8.61  ? 1    AIB A HB11 1 
HETATM 15  H HB12 . AIB A 1 2  ? 7.736  4.284  29.239  1.00 8.61  ? 1    AIB A HB12 1 
HETATM 16  H HB13 . AIB A 1 2  ? 6.685  3.485  30.084  1.00 8.61  ? 1    AIB A HB13 1 
HETATM 17  H HB21 . AIB A 1 2  ? 5.559  6.829  28.090  1.00 9.63  ? 1    AIB A HB21 1 
HETATM 18  H HB22 . AIB A 1 2  ? 7.043  6.328  28.020  1.00 9.63  ? 1    AIB A HB22 1 
HETATM 19  H HB23 . AIB A 1 2  ? 6.480  6.928  29.355  1.00 9.63  ? 1    AIB A HB23 1 
ATOM   20  N N    . GLY A 1 3  ? 4.933  2.965  28.039  1.00 3.74  ? 2    GLY A N    1 
ATOM   21  C CA   . GLY A 1 3  ? 4.701  2.016  26.976  1.00 3.54  ? 2    GLY A CA   1 
ATOM   22  C C    . GLY A 1 3  ? 3.609  2.486  26.018  1.00 3.25  ? 2    GLY A C    1 
ATOM   23  O O    . GLY A 1 3  ? 3.752  2.319  24.788  1.00 3.60  ? 2    GLY A O    1 
ATOM   24  H H    . GLY A 1 3  ? 4.690  2.765  28.840  1.00 4.49  ? 2    GLY A H    1 
ATOM   25  H HA2  . GLY A 1 3  ? 5.524  1.884  26.481  1.00 4.24  ? 2    GLY A HA2  1 
ATOM   26  H HA3  . GLY A 1 3  ? 4.443  1.163  27.360  1.00 4.24  ? 2    GLY A HA3  1 
HETATM 27  N N    . AIB A 1 4  ? 2.551  3.073  26.536  1.00 3.38  ? 3    AIB A N    1 
HETATM 28  C CA   . AIB A 1 4  ? 1.477  3.658  25.710  1.00 3.54  ? 3    AIB A CA   1 
HETATM 29  C C    . AIB A 1 4  ? 2.094  4.632  24.736  1.00 3.18  ? 3    AIB A C    1 
HETATM 30  O O    . AIB A 1 4  ? 1.789  4.663  23.531  1.00 3.74  ? 3    AIB A O    1 
HETATM 31  C CB1  . AIB A 1 4  ? 0.517  4.407  26.620  1.00 4.18  ? 3    AIB A CB1  1 
HETATM 32  C CB2  . AIB A 1 4  ? 0.719  2.542  24.984  1.00 4.10  ? 3    AIB A CB2  1 
HETATM 33  H H    . AIB A 1 4  ? 2.483  3.118  27.392  1.00 4.05  ? 3    AIB A H    1 
HETATM 34  H HB11 . AIB A 1 4  ? 0.120  3.793  27.241  1.00 6.27  ? 3    AIB A HB11 1 
HETATM 35  H HB12 . AIB A 1 4  ? -0.171 4.817  26.091  1.00 6.27  ? 3    AIB A HB12 1 
HETATM 36  H HB13 . AIB A 1 4  ? 0.996  5.085  27.102  1.00 6.27  ? 3    AIB A HB13 1 
HETATM 37  H HB21 . AIB A 1 4  ? 0.336  1.943  25.629  1.00 6.15  ? 3    AIB A HB21 1 
HETATM 38  H HB22 . AIB A 1 4  ? 1.325  2.059  24.418  1.00 6.15  ? 3    AIB A HB22 1 
HETATM 39  H HB23 . AIB A 1 4  ? 0.019  2.926  24.449  1.00 6.15  ? 3    AIB A HB23 1 
ATOM   40  N N    . LEU A 1 5  ? 2.983  5.513  25.250  1.00 3.24  ? 4    LEU A N    1 
ATOM   41  C CA   . LEU A 1 5  ? 3.605  6.536  24.416  1.00 3.51  ? 4    LEU A CA   1 
ATOM   42  C C    . LEU A 1 5  ? 4.519  5.899  23.391  1.00 2.96  ? 4    LEU A C    1 
ATOM   43  O O    . LEU A 1 5  ? 4.486  6.261  22.196  1.00 3.51  ? 4    LEU A O    1 
ATOM   44  C CB   . LEU A 1 5  ? 4.312  7.535  25.319  1.00 3.82  ? 4    LEU A CB   1 
ATOM   45  C CG   . LEU A 1 5  ? 4.594  8.899  24.682  1.00 4.76  ? 4    LEU A CG   1 
ATOM   46  C CD1  . LEU A 1 5  ? 4.924  9.913  25.777  1.00 6.10  ? 4    LEU A CD1  1 
ATOM   47  C CD2  . LEU A 1 5  ? 5.706  8.891  23.662  1.00 6.25  ? 4    LEU A CD2  1 
ATOM   48  H H    . LEU A 1 5  ? 3.186  5.469  26.084  1.00 3.89  ? 4    LEU A H    1 
ATOM   49  H HA   . LEU A 1 5  ? 2.894  7.010  23.937  1.00 4.21  ? 4    LEU A HA   1 
ATOM   50  H HB2  . LEU A 1 5  ? 3.770  7.671  26.111  1.00 4.58  ? 4    LEU A HB2  1 
ATOM   51  H HB3  . LEU A 1 5  ? 5.155  7.148  25.605  1.00 4.58  ? 4    LEU A HB3  1 
ATOM   52  H HG   . LEU A 1 5  ? 3.776  9.196  24.233  1.00 5.71  ? 4    LEU A HG   1 
ATOM   53  H HD11 . LEU A 1 5  ? 4.217  9.923  26.427  1.00 9.15  ? 4    LEU A HD11 1 
ATOM   54  H HD12 . LEU A 1 5  ? 5.748  9.666  26.203  1.00 9.15  ? 4    LEU A HD12 1 
ATOM   55  H HD13 . LEU A 1 5  ? 5.013  10.786 25.388  1.00 9.15  ? 4    LEU A HD13 1 
ATOM   56  H HD21 . LEU A 1 5  ? 5.499  8.261  22.968  1.00 9.38  ? 4    LEU A HD21 1 
ATOM   57  H HD22 . LEU A 1 5  ? 5.797  9.768  23.281  1.00 9.38  ? 4    LEU A HD22 1 
ATOM   58  H HD23 . LEU A 1 5  ? 6.529  8.640  24.088  1.00 9.38  ? 4    LEU A HD23 1 
HETATM 59  N N    . AIB A 1 6  ? 5.349  4.937  23.815  1.00 3.06  ? 5    AIB A N    1 
HETATM 60  C CA   . AIB A 1 6  ? 6.243  4.214  22.904  1.00 3.45  ? 5    AIB A CA   1 
HETATM 61  C C    . AIB A 1 6  ? 5.425  3.730  21.700  1.00 3.14  ? 5    AIB A C    1 
HETATM 62  O O    . AIB A 1 6  ? 5.860  3.802  20.542  1.00 3.81  ? 5    AIB A O    1 
HETATM 63  C CB1  . AIB A 1 6  ? 6.770  2.977  23.637  1.00 3.93  ? 5    AIB A CB1  1 
HETATM 64  C CB2  . AIB A 1 6  ? 7.393  5.119  22.470  1.00 4.83  ? 5    AIB A CB2  1 
HETATM 65  H H    . AIB A 1 6  ? 5.357  4.736  24.651  1.00 3.67  ? 5    AIB A H    1 
HETATM 66  H HB11 . AIB A 1 6  ? 7.286  3.251  24.398  1.00 5.90  ? 5    AIB A HB11 1 
HETATM 67  H HB12 . AIB A 1 6  ? 7.324  2.464  23.043  1.00 5.90  ? 5    AIB A HB12 1 
HETATM 68  H HB13 . AIB A 1 6  ? 6.031  2.438  23.929  1.00 5.90  ? 5    AIB A HB13 1 
HETATM 69  H HB21 . AIB A 1 6  ? 7.884  5.405  23.244  1.00 7.25  ? 5    AIB A HB21 1 
HETATM 70  H HB22 . AIB A 1 6  ? 7.041  5.886  22.012  1.00 7.25  ? 5    AIB A HB22 1 
HETATM 71  H HB23 . AIB A 1 6  ? 7.977  4.634  21.882  1.00 7.25  ? 5    AIB A HB23 1 
ATOM   72  N N    . GLN A 1 7  ? 4.273  3.142  21.981  1.00 2.97  ? 6    GLN A N    1 
ATOM   73  C CA   . GLN A 1 7  ? 3.444  2.504  20.950  1.00 3.11  ? 6    GLN A CA   1 
ATOM   74  C C    . GLN A 1 7  ? 2.785  3.522  20.029  1.00 2.69  ? 6    GLN A C    1 
ATOM   75  O O    . GLN A 1 7  ? 2.741  3.298  18.811  1.00 2.79  ? 6    GLN A O    1 
ATOM   76  C CB   . GLN A 1 7  ? 2.465  1.586  21.610  1.00 3.88  ? 6    GLN A CB   1 
ATOM   77  C CG   . GLN A 1 7  ? 1.710  0.733  20.597  1.00 5.41  ? 6    GLN A CG   1 
ATOM   78  C CD   . GLN A 1 7  ? 1.097  -0.491 21.213  1.00 6.93  ? 6    GLN A CD   1 
ATOM   79  O OE1  . GLN A 1 7  ? 1.657  -1.201 22.018  1.00 8.65  ? 6    GLN A OE1  1 
ATOM   80  N NE2  . GLN A 1 7  ? -0.082 -0.791 20.710  1.00 19.71 ? 6    GLN A NE2  1 
ATOM   81  H H    . GLN A 1 7  ? 4.000  3.134  22.796  1.00 3.56  ? 6    GLN A H    1 
ATOM   82  H HA   . GLN A 1 7  ? 4.037  1.952  20.399  1.00 3.73  ? 6    GLN A HA   1 
ATOM   83  H HB2  . GLN A 1 7  ? 2.938  1.005  22.227  1.00 4.66  ? 6    GLN A HB2  1 
ATOM   84  H HB3  . GLN A 1 7  ? 1.830  2.111  22.122  1.00 4.66  ? 6    GLN A HB3  1 
ATOM   85  H HG2  . GLN A 1 7  ? 1.010  1.268  20.192  1.00 6.49  ? 6    GLN A HG2  1 
ATOM   86  H HG3  . GLN A 1 7  ? 2.321  0.462  19.894  1.00 6.49  ? 6    GLN A HG3  1 
ATOM   87  H HE21 . GLN A 1 7  ? -0.453 -0.264 20.140  1.00 23.65 ? 6    GLN A HE21 1 
ATOM   88  H HE22 . GLN A 1 7  ? -0.482 -1.513 20.952  1.00 23.65 ? 6    GLN A HE22 1 
HETATM 89  N N    . AIB A 1 8  ? 2.248  4.597  20.603  1.00 2.80  ? 7    AIB A N    1 
HETATM 90  C CA   . AIB A 1 8  ? 1.642  5.684  19.805  1.00 3.06  ? 7    AIB A CA   1 
HETATM 91  C C    . AIB A 1 8  ? 2.689  6.163  18.780  1.00 2.93  ? 7    AIB A C    1 
HETATM 92  O O    . AIB A 1 8  ? 2.408  6.283  17.590  1.00 3.53  ? 7    AIB A O    1 
HETATM 93  C CB1  . AIB A 1 8  ? 1.319  6.835  20.776  1.00 4.38  ? 7    AIB A CB1  1 
HETATM 94  C CB2  . AIB A 1 8  ? 0.383  5.201  19.117  1.00 3.85  ? 7    AIB A CB2  1 
HETATM 95  H H    . AIB A 1 8  ? 2.253  4.661  21.460  1.00 3.35  ? 7    AIB A H    1 
HETATM 96  H HB11 . AIB A 1 8  ? 2.128  7.137  21.194  1.00 6.57  ? 7    AIB A HB11 1 
HETATM 97  H HB12 . AIB A 1 8  ? 0.708  6.524  21.448  1.00 6.57  ? 7    AIB A HB12 1 
HETATM 98  H HB13 . AIB A 1 8  ? 0.919  7.560  20.290  1.00 6.57  ? 7    AIB A HB13 1 
HETATM 99  H HB21 . AIB A 1 8  ? -0.251 4.912  19.778  1.00 5.78  ? 7    AIB A HB21 1 
HETATM 100 H HB22 . AIB A 1 8  ? 0.597  4.467  18.536  1.00 5.78  ? 7    AIB A HB22 1 
HETATM 101 H HB23 . AIB A 1 8  ? 0.004  5.917  18.602  1.00 5.78  ? 7    AIB A HB23 1 
HETATM 102 N N    . AIB A 1 9  ? 3.889  6.488  19.271  1.00 3.00  ? 8    AIB A N    1 
HETATM 103 C CA   . AIB A 1 9  ? 4.990  6.981  18.418  1.00 3.19  ? 8    AIB A CA   1 
HETATM 104 C C    . AIB A 1 9  ? 5.268  5.930  17.327  1.00 2.64  ? 8    AIB A C    1 
HETATM 105 O O    . AIB A 1 9  ? 5.406  6.244  16.147  1.00 3.17  ? 8    AIB A O    1 
HETATM 106 C CB1  . AIB A 1 9  ? 6.237  7.099  19.292  1.00 4.47  ? 8    AIB A CB1  1 
HETATM 107 C CB2  . AIB A 1 9  ? 4.653  8.319  17.785  1.00 4.67  ? 8    AIB A CB2  1 
HETATM 108 H H    . AIB A 1 9  ? 4.025  6.408  20.116  1.00 3.60  ? 8    AIB A H    1 
HETATM 109 H HB11 . AIB A 1 9  ? 6.084  7.749  19.982  1.00 6.71  ? 8    AIB A HB11 1 
HETATM 110 H HB12 . AIB A 1 9  ? 6.982  7.375  18.752  1.00 6.71  ? 8    AIB A HB12 1 
HETATM 111 H HB13 . AIB A 1 9  ? 6.430  6.248  19.692  1.00 6.71  ? 8    AIB A HB13 1 
HETATM 112 H HB21 . AIB A 1 9  ? 4.475  8.963  18.474  1.00 7.00  ? 8    AIB A HB21 1 
HETATM 113 H HB22 . AIB A 1 9  ? 3.877  8.222  17.228  1.00 7.00  ? 8    AIB A HB22 1 
HETATM 114 H HB23 . AIB A 1 9  ? 5.394  8.617  17.252  1.00 7.00  ? 8    AIB A HB23 1 
HETATM 115 N N    . AIB A 1 10 ? 5.413  4.676  17.745  1.00 2.59  ? 9    AIB A N    1 
HETATM 116 C CA   . AIB A 1 10 ? 5.781  3.592  16.841  1.00 2.61  ? 9    AIB A CA   1 
HETATM 117 C C    . AIB A 1 10 ? 4.821  3.595  15.642  1.00 2.31  ? 9    AIB A C    1 
HETATM 118 O O    . AIB A 1 10 ? 5.232  3.442  14.479  1.00 2.62  ? 9    AIB A O    1 
HETATM 119 C CB1  . AIB A 1 10 ? 5.614  2.270  17.552  1.00 3.26  ? 9    AIB A CB1  1 
HETATM 120 C CB2  . AIB A 1 10 ? 7.238  3.752  16.396  1.00 3.67  ? 9    AIB A CB2  1 
HETATM 121 H H    . AIB A 1 10 ? 5.286  4.498  18.577  1.00 3.10  ? 9    AIB A H    1 
HETATM 122 H HB11 . AIB A 1 10 ? 6.205  2.236  18.308  1.00 4.89  ? 9    AIB A HB11 1 
HETATM 123 H HB12 . AIB A 1 10 ? 5.823  1.553  16.949  1.00 4.89  ? 9    AIB A HB12 1 
HETATM 124 H HB13 . AIB A 1 10 ? 4.706  2.180  17.852  1.00 4.89  ? 9    AIB A HB13 1 
HETATM 125 H HB21 . AIB A 1 10 ? 7.343  4.590  15.940  1.00 5.50  ? 9    AIB A HB21 1 
HETATM 126 H HB22 . AIB A 1 10 ? 7.472  3.034  15.803  1.00 5.50  ? 9    AIB A HB22 1 
HETATM 127 H HB23 . AIB A 1 10 ? 7.811  3.731  17.165  1.00 5.50  ? 9    AIB A HB23 1 
ATOM   128 N N    . ALA A 1 11 ? 3.531  3.733  15.931  1.00 2.25  ? 10   ALA A N    1 
ATOM   129 C CA   . ALA A 1 11 ? 2.505  3.600  14.917  1.00 2.40  ? 10   ALA A CA   1 
ATOM   130 C C    . ALA A 1 11 ? 2.646  4.596  13.773  1.00 2.26  ? 10   ALA A C    1 
ATOM   131 O O    . ALA A 1 11 ? 2.183  4.311  12.663  1.00 3.35  ? 10   ALA A O    1 
ATOM   132 C CB   . ALA A 1 11 ? 1.137  3.749  15.548  1.00 2.59  ? 10   ALA A CB   1 
ATOM   133 H H    . ALA A 1 11 ? 3.300  3.905  16.741  1.00 2.70  ? 10   ALA A H    1 
ATOM   134 H HA   . ALA A 1 11 ? 2.567  2.698  14.541  1.00 2.88  ? 10   ALA A HA   1 
ATOM   135 H HB1  . ALA A 1 11 ? 1.047  3.120  16.268  1.00 3.89  ? 10   ALA A HB1  1 
ATOM   136 H HB2  . ALA A 1 11 ? 1.037  4.641  15.888  1.00 3.89  ? 10   ALA A HB2  1 
ATOM   137 H HB3  . ALA A 1 11 ? 0.460  3.580  14.889  1.00 3.89  ? 10   ALA A HB3  1 
ATOM   138 N N    . ALA A 1 12 ? 3.212  5.766  14.062  1.00 2.35  ? 11   ALA A N    1 
ATOM   139 C CA   . ALA A 1 12 ? 3.403  6.807  13.077  1.00 2.76  ? 11   ALA A CA   1 
ATOM   140 C C    . ALA A 1 12 ? 4.696  6.680  12.283  1.00 2.40  ? 11   ALA A C    1 
ATOM   141 O O    . ALA A 1 12 ? 4.809  7.265  11.199  1.00 2.65  ? 11   ALA A O    1 
ATOM   142 C CB   . ALA A 1 12 ? 3.367  8.173  13.770  1.00 4.43  ? 11   ALA A CB   1 
ATOM   143 H H    . ALA A 1 12 ? 3.475  5.908  14.868  1.00 2.82  ? 11   ALA A H    1 
ATOM   144 H HA   . ALA A 1 12 ? 2.655  6.768  12.446  1.00 3.31  ? 11   ALA A HA   1 
ATOM   145 H HB1  . ALA A 1 12 ? 4.112  8.246  14.372  1.00 6.65  ? 11   ALA A HB1  1 
ATOM   146 H HB2  . ALA A 1 12 ? 3.419  8.868  13.110  1.00 6.65  ? 11   ALA A HB2  1 
ATOM   147 H HB3  . ALA A 1 12 ? 2.548  8.260  14.263  1.00 6.65  ? 11   ALA A HB3  1 
HETATM 148 N N    . AIB A 1 13 ? 5.686  5.983  12.827  1.00 2.46  ? 12   AIB A N    1 
HETATM 149 C CA   . AIB A 1 13 ? 7.012  5.903  12.210  1.00 2.65  ? 12   AIB A CA   1 
HETATM 150 C C    . AIB A 1 13 ? 6.946  5.524  10.722  1.00 2.13  ? 12   AIB A C    1 
HETATM 151 O O    . AIB A 1 13 ? 7.783  6.007  9.957   1.00 2.72  ? 12   AIB A O    1 
HETATM 152 C CB1  . AIB A 1 13 ? 7.837  4.827  12.930  1.00 3.56  ? 12   AIB A CB1  1 
HETATM 153 C CB2  . AIB A 1 13 ? 7.740  7.248  12.382  1.00 3.54  ? 12   AIB A CB2  1 
HETATM 154 H H    . AIB A 1 13 ? 5.545  5.565  13.566  1.00 2.95  ? 12   AIB A H    1 
HETATM 155 H HB11 . AIB A 1 13 ? 7.897  5.042  13.864  1.00 5.33  ? 12   AIB A HB11 1 
HETATM 156 H HB12 . AIB A 1 13 ? 8.719  4.794  12.553  1.00 5.33  ? 12   AIB A HB12 1 
HETATM 157 H HB13 . AIB A 1 13 ? 7.411  3.974  12.825  1.00 5.33  ? 12   AIB A HB13 1 
HETATM 158 H HB21 . AIB A 1 13 ? 7.776  7.476  13.314  1.00 5.31  ? 12   AIB A HB21 1 
HETATM 159 H HB22 . AIB A 1 13 ? 7.267  7.932  11.903  1.00 5.31  ? 12   AIB A HB22 1 
HETATM 160 H HB23 . AIB A 1 13 ? 8.633  7.175  12.036  1.00 5.31  ? 12   AIB A HB23 1 
ATOM   161 N N    . PRO A 1 14 ? 6.028  4.641  10.284  1.00 2.16  ? 13   PRO A N    1 
ATOM   162 C CA   . PRO A 1 14 ? 6.019  4.313  8.862   1.00 2.29  ? 13   PRO A CA   1 
ATOM   163 C C    . PRO A 1 14 ? 5.829  5.479  7.910   1.00 1.95  ? 13   PRO A C    1 
ATOM   164 O O    . PRO A 1 14 ? 6.184  5.350  6.746   1.00 2.66  ? 13   PRO A O    1 
ATOM   165 C CB   . PRO A 1 14 ? 4.898  3.301  8.724   1.00 3.13  ? 13   PRO A CB   1 
ATOM   166 C CG   . PRO A 1 14 ? 4.835  2.643  10.089  1.00 3.36  ? 13   PRO A CG   1 
ATOM   167 C CD   . PRO A 1 14 ? 5.056  3.819  11.034  1.00 2.88  ? 13   PRO A CD   1 
ATOM   168 H HA   . PRO A 1 14 ? 6.865  3.869  8.642   1.00 2.75  ? 13   PRO A HA   1 
ATOM   169 H HB2  . PRO A 1 14 ? 4.059  3.739  8.510   1.00 3.75  ? 13   PRO A HB2  1 
ATOM   170 H HB3  . PRO A 1 14 ? 5.100  2.650  8.033   1.00 3.75  ? 13   PRO A HB3  1 
ATOM   171 H HG2  . PRO A 1 14 ? 3.971  2.228  10.239  1.00 4.03  ? 13   PRO A HG2  1 
ATOM   172 H HG3  . PRO A 1 14 ? 5.531  1.975  10.190  1.00 4.03  ? 13   PRO A HG3  1 
ATOM   173 H HD2  . PRO A 1 14 ? 4.231  4.304  11.193  1.00 3.46  ? 13   PRO A HD2  1 
ATOM   174 H HD3  . PRO A 1 14 ? 5.423  3.526  11.883  1.00 3.46  ? 13   PRO A HD3  1 
ATOM   175 N N    . LEU A 1 15 ? 5.234  6.586  8.374   1.00 2.15  ? 14   LEU A N    1 
ATOM   176 C CA   . LEU A 1 15 ? 5.143  7.750  7.481   1.00 2.06  ? 14   LEU A CA   1 
ATOM   177 C C    . LEU A 1 15 ? 6.538  8.278  7.162   1.00 2.15  ? 14   LEU A C    1 
ATOM   178 O O    . LEU A 1 15 ? 6.909  8.458  6.001   1.00 2.82  ? 14   LEU A O    1 
ATOM   179 C CB   . LEU A 1 15 ? 4.260  8.820  8.099   1.00 2.47  ? 14   LEU A CB   1 
ATOM   180 C CG   . LEU A 1 15 ? 4.275  10.145 7.357   1.00 2.69  ? 14   LEU A CG   1 
ATOM   181 C CD1  . LEU A 1 15 ? 3.887  9.997  5.908   1.00 3.46  ? 14   LEU A CD1  1 
ATOM   182 C CD2  . LEU A 1 15 ? 3.352  11.125 8.070   1.00 4.01  ? 14   LEU A CD2  1 
ATOM   183 H H    . LEU A 1 15 ? 4.915  6.614  9.172   1.00 2.58  ? 14   LEU A H    1 
ATOM   184 H HA   . LEU A 1 15 ? 4.729  7.459  6.642   1.00 2.48  ? 14   LEU A HA   1 
ATOM   185 H HB2  . LEU A 1 15 ? 3.348  8.491  8.129   1.00 2.97  ? 14   LEU A HB2  1 
ATOM   186 H HB3  . LEU A 1 15 ? 4.548  8.972  9.012   1.00 2.97  ? 14   LEU A HB3  1 
ATOM   187 H HG   . LEU A 1 15 ? 5.186  10.504 7.392   1.00 3.23  ? 14   LEU A HG   1 
ATOM   188 H HD11 . LEU A 1 15 ? 2.999  9.636  5.850   1.00 5.19  ? 14   LEU A HD11 1 
ATOM   189 H HD12 . LEU A 1 15 ? 3.911  10.857 5.481   1.00 5.19  ? 14   LEU A HD12 1 
ATOM   190 H HD13 . LEU A 1 15 ? 4.502  9.405  5.471   1.00 5.19  ? 14   LEU A HD13 1 
ATOM   191 H HD21 . LEU A 1 15 ? 3.658  11.256 8.970   1.00 6.01  ? 14   LEU A HD21 1 
ATOM   192 H HD22 . LEU A 1 15 ? 3.357  11.965 7.605   1.00 6.01  ? 14   LEU A HD22 1 
ATOM   193 H HD23 . LEU A 1 15 ? 2.459  10.772 8.083   1.00 6.01  ? 14   LEU A HD23 1 
HETATM 194 N N    . AIB A 1 16 ? 7.312  8.570  8.218   1.00 2.41  ? 15   AIB A N    1 
HETATM 195 C CA   . AIB A 1 16 ? 8.675  9.099  8.040   1.00 2.50  ? 15   AIB A CA   1 
HETATM 196 C C    . AIB A 1 16 ? 9.473  8.161  7.153   1.00 2.21  ? 15   AIB A C    1 
HETATM 197 O O    . AIB A 1 16 ? 10.257 8.581  6.291   1.00 2.97  ? 15   AIB A O    1 
HETATM 198 C CB1  . AIB A 1 16 ? 9.341  9.108  9.441   1.00 3.61  ? 15   AIB A CB1  1 
HETATM 199 C CB2  . AIB A 1 16 ? 8.625  10.514 7.472   1.00 3.74  ? 15   AIB A CB2  1 
HETATM 200 H H    . AIB A 1 16 ? 7.008  8.446  9.012   1.00 2.89  ? 15   AIB A H    1 
HETATM 201 H HB11 . AIB A 1 16 ? 8.848  9.689  10.026  1.00 5.41  ? 15   AIB A HB11 1 
HETATM 202 H HB12 . AIB A 1 16 ? 10.244 9.423  9.364   1.00 5.41  ? 15   AIB A HB12 1 
HETATM 203 H HB13 . AIB A 1 16 ? 9.341  8.218  9.801   1.00 5.41  ? 15   AIB A HB13 1 
HETATM 204 H HB21 . AIB A 1 16 ? 8.116  11.077 8.060   1.00 5.61  ? 15   AIB A HB21 1 
HETATM 205 H HB22 . AIB A 1 16 ? 8.210  10.497 6.606   1.00 5.61  ? 15   AIB A HB22 1 
HETATM 206 H HB23 . AIB A 1 16 ? 9.517  10.859 7.392   1.00 5.61  ? 15   AIB A HB23 1 
HETATM 207 N N    . AIB A 1 17 ? 9.307  6.856  7.376   1.00 1.94  ? 16   AIB A N    1 
HETATM 208 C CA   . AIB A 1 17 ? 10.083 5.799  6.708   1.00 2.35  ? 16   AIB A CA   1 
HETATM 209 C C    . AIB A 1 17 ? 9.939  5.907  5.183   1.00 2.33  ? 16   AIB A C    1 
HETATM 210 O O    . AIB A 1 17 ? 10.836 5.553  4.440   1.00 3.18  ? 16   AIB A O    1 
HETATM 211 C CB1  . AIB A 1 17 ? 9.492  4.457  7.106   1.00 2.87  ? 16   AIB A CB1  1 
HETATM 212 C CB2  . AIB A 1 17 ? 11.551 5.890  7.113   1.00 3.11  ? 16   AIB A CB2  1 
HETATM 213 H H    . AIB A 1 17 ? 8.708  6.618  7.946   1.00 2.33  ? 16   AIB A H    1 
HETATM 214 H HB11 . AIB A 1 17 ? 8.568  4.425  6.848   1.00 4.31  ? 16   AIB A HB11 1 
HETATM 215 H HB12 . AIB A 1 17 ? 9.563  4.346  8.057   1.00 4.31  ? 16   AIB A HB12 1 
HETATM 216 H HB13 . AIB A 1 17 ? 9.972  3.753  6.665   1.00 4.31  ? 16   AIB A HB13 1 
HETATM 217 H HB21 . AIB A 1 17 ? 11.903 6.745  6.853   1.00 4.67  ? 16   AIB A HB21 1 
HETATM 218 H HB22 . AIB A 1 17 ? 12.047 5.194  6.677   1.00 4.67  ? 16   AIB A HB22 1 
HETATM 219 H HB23 . AIB A 1 17 ? 11.628 5.789  8.065   1.00 4.67  ? 16   AIB A HB23 1 
ATOM   220 N N    . GLN A 1 18 ? 8.775  6.360  4.719   1.00 2.58  ? 17   GLN A N    1 
ATOM   221 C CA   . GLN A 1 18 ? 8.456  6.403  3.298   1.00 3.03  ? 17   GLN A CA   1 
ATOM   222 C C    . GLN A 1 18 ? 9.072  7.597  2.576   1.00 3.73  ? 17   GLN A C    1 
ATOM   223 O O    . GLN A 1 18 ? 8.858  7.704  1.353   1.00 5.50  ? 17   GLN A O    1 
ATOM   224 C CB   . GLN A 1 18 ? 6.937  6.336  3.119   1.00 3.15  ? 17   GLN A CB   1 
ATOM   225 C CG   . GLN A 1 18 ? 6.400  4.963  3.448   1.00 3.23  ? 17   GLN A CG   1 
ATOM   226 C CD   . GLN A 1 18 ? 4.911  4.959  3.385   1.00 3.97  ? 17   GLN A CD   1 
ATOM   227 O OE1  . GLN A 1 18 ? 4.223  5.059  4.501   1.00 5.41  ? 17   GLN A OE1  1 
ATOM   228 N NE2  . GLN A 1 18 ? 4.325  4.898  2.266   1.00 5.05  ? 17   GLN A NE2  1 
ATOM   229 H H    . GLN A 1 18 ? 8.187  6.638  5.281   1.00 3.10  ? 17   GLN A H    1 
ATOM   230 H HA   . GLN A 1 18 ? 8.831  5.594  2.892   1.00 3.64  ? 17   GLN A HA   1 
ATOM   231 H HB2  . GLN A 1 18 ? 6.516  6.992  3.697   1.00 3.78  ? 17   GLN A HB2  1 
ATOM   232 H HB3  . GLN A 1 18 ? 6.711  6.558  2.202   1.00 3.78  ? 17   GLN A HB3  1 
ATOM   233 H HG2  . GLN A 1 18 ? 6.754  4.316  2.817   1.00 3.87  ? 17   GLN A HG2  1 
ATOM   234 H HG3  . GLN A 1 18 ? 6.689  4.705  4.337   1.00 3.87  ? 17   GLN A HG3  1 
ATOM   235 H HE21 . GLN A 1 18 ? 4.786  4.833  1.542   1.00 6.06  ? 17   GLN A HE21 1 
ATOM   236 H HE22 . GLN A 1 18 ? 3.466  4.921  2.228   1.00 6.06  ? 17   GLN A HE22 1 
HETATM 237 N N    . VOL A 1 19 ? 9.817  8.445  3.235   1.00 4.24  ? 18   VOL A N    1 
HETATM 238 C CA   . VOL A 1 19 ? 10.698 9.460  2.757   1.00 5.22  ? 18   VOL A CA   1 
HETATM 239 C CB   . VOL A 1 19 ? 10.418 10.769 3.317   1.00 7.10  ? 18   VOL A CB   1 
HETATM 240 C CG1  . VOL A 1 19 ? 11.211 11.932 2.739   1.00 13.45 ? 18   VOL A CG1  1 
HETATM 241 C CG2  . VOL A 1 19 ? 8.947  11.146 3.384   1.00 9.44  ? 18   VOL A CG2  1 
HETATM 242 C C    . VOL A 1 19 ? 12.073 9.008  2.495   1.00 7.68  ? 18   VOL A C    1 
HETATM 243 O O    . VOL A 1 19 ? 12.288 7.848  1.824   1.00 11.35 ? 18   VOL A O    1 
HETATM 244 H H    . VOL A 1 19 ? 9.767  8.382  4.091   1.00 5.09  ? 18   VOL A H    1 
HETATM 245 H HA   . VOL A 1 19 ? 10.366 9.576  1.842   1.00 6.27  ? 18   VOL A HA   1 
HETATM 246 H HB   . VOL A 1 19 ? 10.705 10.708 4.253   1.00 8.51  ? 18   VOL A HB   1 
HETATM 247 H HG1  . VOL A 1 19 ? 11.026 12.727 3.243   1.00 20.18 ? 18   VOL A HG1  1 
HETATM 248 H HG2  . VOL A 1 19 ? 10.958 12.067 1.823   1.00 20.18 ? 18   VOL A HG2  1 
HETATM 249 H HG3  . VOL A 1 19 ? 12.149 11.734 2.786   1.00 20.18 ? 18   VOL A HG3  1 
HETATM 250 H H21  . VOL A 1 19 ? 8.852  11.982 3.847   1.00 14.16 ? 18   VOL A H21  1 
HETATM 251 H H22  . VOL A 1 19 ? 8.462  10.464 3.854   1.00 14.16 ? 18   VOL A H22  1 
HETATM 252 H H23  . VOL A 1 19 ? 8.597  11.232 2.494   1.00 14.16 ? 18   VOL A H23  1 
HETATM 253 H HH1  . VOL A 1 19 ? 12.521 9.714  2.003   1.00 9.22  ? 18   VOL A HH1  1 
HETATM 254 H HH2  . VOL A 1 19 ? 12.521 8.934  3.352   1.00 9.22  ? 18   VOL A HH2  1 
HETATM 255 H HH   . VOL A 1 19 ? 11.847 7.248  2.168   1.00 17.02 ? 18   VOL A HH   1 
HETATM 256 C C    . ACE B 1 1  ? -2.121 -0.306 -9.164  1.00 6.88  ? 0    ACE B C    1 
HETATM 257 O O    . ACE B 1 1  ? -2.236 -0.570 -7.947  1.00 7.69  ? 0    ACE B O    1 
HETATM 258 C CH3  . ACE B 1 1  ? -3.377 -0.348 -10.058 1.00 8.81  ? 0    ACE B CH3  1 
HETATM 259 H H1   . ACE B 1 1  ? -3.137 -0.116 -10.958 1.00 13.22 ? 0    ACE B H1   1 
HETATM 260 H H2   . ACE B 1 1  ? -4.026 0.279  -9.729  1.00 13.22 ? 0    ACE B H2   1 
HETATM 261 H H3   . ACE B 1 1  ? -3.751 -1.232 -10.045 1.00 13.22 ? 0    ACE B H3   1 
HETATM 262 N N    . AIB B 1 2  ? -1.019 -0.007 -9.716  1.00 6.40  ? 1    AIB B N    1 
HETATM 263 C CA   . AIB B 1 2  ? 0.239  -0.001 -8.996  1.00 5.87  ? 1    AIB B CA   1 
HETATM 264 C C    . AIB B 1 2  ? 0.076  0.904  -7.759  1.00 4.95  ? 1    AIB B C    1 
HETATM 265 O O    . AIB B 1 2  ? 0.403  0.503  -6.628  1.00 6.60  ? 1    AIB B O    1 
HETATM 266 C CB1  . AIB B 1 2  ? 1.305  0.614  -9.931  1.00 9.17  ? 1    AIB B CB1  1 
HETATM 267 C CB2  . AIB B 1 2  ? 0.670  -1.404 -8.604  1.00 7.52  ? 1    AIB B CB2  1 
HETATM 268 H H    . AIB B 1 2  ? -1.018 0.200  -10.550 1.00 7.68  ? 1    AIB B H    1 
HETATM 269 H HB11 . AIB B 1 2  ? 1.401  0.065  -10.713 1.00 13.75 ? 1    AIB B HB11 1 
HETATM 270 H HB12 . AIB B 1 2  ? 2.146  0.663  -9.470  1.00 13.75 ? 1    AIB B HB12 1 
HETATM 271 H HB13 . AIB B 1 2  ? 1.032  1.497  -10.192 1.00 13.75 ? 1    AIB B HB13 1 
HETATM 272 H HB21 . AIB B 1 2  ? 0.752  -1.946 -9.392  1.00 11.27 ? 1    AIB B HB21 1 
HETATM 273 H HB22 . AIB B 1 2  ? 0.015  -1.788 -8.017  1.00 11.27 ? 1    AIB B HB22 1 
HETATM 274 H HB23 . AIB B 1 2  ? 1.518  -1.364 -8.154  1.00 11.27 ? 1    AIB B HB23 1 
ATOM   275 N N    . GLY B 1 3  ? -0.379 2.131  -7.952  1.00 4.39  ? 2    GLY B N    1 
ATOM   276 C CA   . GLY B 1 3  ? -0.515 3.063  -6.852  1.00 4.35  ? 2    GLY B CA   1 
ATOM   277 C C    . GLY B 1 3  ? -1.602 2.663  -5.853  1.00 3.76  ? 2    GLY B C    1 
ATOM   278 O O    . GLY B 1 3  ? -1.395 2.795  -4.641  1.00 4.09  ? 2    GLY B O    1 
ATOM   279 H H    . GLY B 1 3  ? -0.598 2.380  -8.745  1.00 5.26  ? 2    GLY B H    1 
ATOM   280 H HA2  . GLY B 1 3  ? 0.333  3.126  -6.385  1.00 5.22  ? 2    GLY B HA2  1 
ATOM   281 H HA3  . GLY B 1 3  ? -0.722 3.942  -7.207  1.00 5.22  ? 2    GLY B HA3  1 
HETATM 282 N N    . AIB B 1 4  ? -2.717 2.165  -6.349  1.00 3.90  ? 3    AIB B N    1 
HETATM 283 C CA   . AIB B 1 4  ? -3.815 1.705  -5.508  1.00 3.71  ? 3    AIB B CA   1 
HETATM 284 C C    . AIB B 1 4  ? -3.263 0.667  -4.518  1.00 3.47  ? 3    AIB B C    1 
HETATM 285 O O    . AIB B 1 4  ? -3.566 0.685  -3.324  1.00 3.93  ? 3    AIB B O    1 
HETATM 286 C CB1  . AIB B 1 4  ? -4.844 0.998  -6.386  1.00 4.70  ? 3    AIB B CB1  1 
HETATM 287 C CB2  . AIB B 1 4  ? -4.447 2.869  -4.759  1.00 4.76  ? 3    AIB B CB2  1 
HETATM 288 H H    . AIB B 1 4  ? -2.800 2.109  -7.203  1.00 4.68  ? 3    AIB B H    1 
HETATM 289 H HB11 . AIB B 1 4  ? -4.424 0.269  -6.848  1.00 7.05  ? 3    AIB B HB11 1 
HETATM 290 H HB12 . AIB B 1 4  ? -5.199 1.620  -7.026  1.00 7.05  ? 3    AIB B HB12 1 
HETATM 291 H HB13 . AIB B 1 4  ? -5.556 0.662  -5.837  1.00 7.05  ? 3    AIB B HB13 1 
HETATM 292 H HB21 . AIB B 1 4  ? -4.793 3.504  -5.389  1.00 7.14  ? 3    AIB B HB21 1 
HETATM 293 H HB22 . AIB B 1 4  ? -3.784 3.293  -4.209  1.00 7.14  ? 3    AIB B HB22 1 
HETATM 294 H HB23 . AIB B 1 4  ? -5.161 2.544  -4.206  1.00 7.14  ? 3    AIB B HB23 1 
ATOM   295 N N    . LEU B 1 5  ? -2.494 -0.297 -5.037  1.00 3.50  ? 4    LEU B N    1 
ATOM   296 C CA   . LEU B 1 5  ? -1.970 -1.382 -4.201  1.00 3.67  ? 4    LEU B CA   1 
ATOM   297 C C    . LEU B 1 5  ? -0.890 -0.857 -3.256  1.00 3.59  ? 4    LEU B C    1 
ATOM   298 O O    . LEU B 1 5  ? -0.855 -1.295 -2.084  1.00 4.31  ? 4    LEU B O    1 
ATOM   299 C CB   . LEU B 1 5  ? -1.444 -2.514 -5.055  1.00 3.98  ? 4    LEU B CB   1 
ATOM   300 C CG   . LEU B 1 5  ? -2.536 -3.382 -5.644  1.00 4.37  ? 4    LEU B CG   1 
ATOM   301 C CD1  . LEU B 1 5  ? -1.946 -4.287 -6.752  1.00 7.48  ? 4    LEU B CD1  1 
ATOM   302 C CD2  . LEU B 1 5  ? -3.204 -4.256 -4.619  1.00 6.31  ? 4    LEU B CD2  1 
ATOM   303 H H    . LEU B 1 5  ? -2.305 -0.281 -5.876  1.00 4.21  ? 4    LEU B H    1 
ATOM   304 H HA   . LEU B 1 5  ? -2.707 -1.729 -3.657  1.00 4.40  ? 4    LEU B HA   1 
ATOM   305 H HB2  . LEU B 1 5  ? -0.915 -2.142 -5.778  1.00 4.78  ? 4    LEU B HB2  1 
ATOM   306 H HB3  . LEU B 1 5  ? -0.859 -3.069 -4.515  1.00 4.78  ? 4    LEU B HB3  1 
ATOM   307 H HG   . LEU B 1 5  ? -3.214 -2.799 -6.046  1.00 5.24  ? 4    LEU B HG   1 
ATOM   308 H HD11 . LEU B 1 5  ? -1.272 -4.857 -6.374  1.00 11.21 ? 4    LEU B HD11 1 
ATOM   309 H HD12 . LEU B 1 5  ? -2.645 -4.825 -7.131  1.00 11.21 ? 4    LEU B HD12 1 
ATOM   310 H HD13 . LEU B 1 5  ? -1.555 -3.740 -7.437  1.00 11.21 ? 4    LEU B HD13 1 
ATOM   311 H HD21 . LEU B 1 5  ? -3.595 -3.706 -3.936  1.00 9.47  ? 4    LEU B HD21 1 
ATOM   312 H HD22 . LEU B 1 5  ? -3.891 -4.777 -5.042  1.00 9.47  ? 4    LEU B HD22 1 
ATOM   313 H HD23 . LEU B 1 5  ? -2.554 -4.842 -4.225  1.00 9.47  ? 4    LEU B HD23 1 
HETATM 314 N N    . AIB B 1 6  ? -0.022 0.013  -3.695  1.00 3.77  ? 5    AIB B N    1 
HETATM 315 C CA   . AIB B 1 6  ? 0.989  0.648  -2.835  1.00 3.87  ? 5    AIB B CA   1 
HETATM 316 C C    . AIB B 1 6  ? 0.265  1.220  -1.611  1.00 3.38  ? 5    AIB B C    1 
HETATM 317 O O    . AIB B 1 6  ? 0.719  1.077  -0.461  1.00 4.01  ? 5    AIB B O    1 
HETATM 318 C CB1  . AIB B 1 6  ? 1.611  1.824  -3.592  1.00 5.11  ? 5    AIB B CB1  1 
HETATM 319 C CB2  . AIB B 1 6  ? 2.057  -0.342 -2.417  1.00 5.70  ? 5    AIB B CB2  1 
HETATM 320 H H    . AIB B 1 6  ? -0.042 0.226  -4.528  1.00 4.52  ? 5    AIB B H    1 
HETATM 321 H HB11 . AIB B 1 6  ? 0.921  2.438  -3.851  1.00 7.66  ? 5    AIB B HB11 1 
HETATM 322 H HB12 . AIB B 1 6  ? 2.061  1.498  -4.375  1.00 7.66  ? 5    AIB B HB12 1 
HETATM 323 H HB13 . AIB B 1 6  ? 2.242  2.272  -3.024  1.00 7.66  ? 5    AIB B HB13 1 
HETATM 324 H HB21 . AIB B 1 6  ? 2.495  -0.689 -3.198  1.00 8.54  ? 5    AIB B HB21 1 
HETATM 325 H HB22 . AIB B 1 6  ? 1.652  -1.063 -1.930  1.00 8.54  ? 5    AIB B HB22 1 
HETATM 326 H HB23 . AIB B 1 6  ? 2.701  0.099  -1.859  1.00 8.54  ? 5    AIB B HB23 1 
ATOM   327 N N    . GLN B 1 7  ? -0.829 1.924  -1.855  1.00 3.50  ? 6    GLN B N    1 
ATOM   328 C CA   . GLN B 1 7  ? -1.517 2.627  -0.777  1.00 3.19  ? 6    GLN B CA   1 
ATOM   329 C C    . GLN B 1 7  ? -2.271 1.684  0.151   1.00 2.97  ? 6    GLN B C    1 
ATOM   330 O O    . GLN B 1 7  ? -2.260 1.878  1.368   1.00 3.09  ? 6    GLN B O    1 
ATOM   331 C CB   . GLN B 1 7  ? -2.394 3.720  -1.347  1.00 3.57  ? 6    GLN B CB   1 
ATOM   332 C CG   . GLN B 1 7  ? -2.888 4.674  -0.288  1.00 4.67  ? 6    GLN B CG   1 
ATOM   333 C CD   . GLN B 1 7  ? -3.536 5.910  -0.813  1.00 4.65  ? 6    GLN B CD   1 
ATOM   334 O OE1  . GLN B 1 7  ? -3.096 6.476  -1.821  1.00 6.45  ? 6    GLN B OE1  1 
ATOM   335 N NE2  . GLN B 1 7  ? -4.546 6.384  -0.138  1.00 5.02  ? 6    GLN B NE2  1 
ATOM   336 H H    . GLN B 1 7  ? -1.138 1.968  -2.656  1.00 4.21  ? 6    GLN B H    1 
ATOM   337 H HA   . GLN B 1 7  ? -0.828 3.067  -0.238  1.00 3.83  ? 6    GLN B HA   1 
ATOM   338 H HB2  . GLN B 1 7  ? -1.891 4.216  -2.012  1.00 4.28  ? 6    GLN B HB2  1 
ATOM   339 H HB3  . GLN B 1 7  ? -3.156 3.316  -1.792  1.00 4.28  ? 6    GLN B HB3  1 
ATOM   340 H HG2  . GLN B 1 7  ? -3.524 4.207  0.276   1.00 5.61  ? 6    GLN B HG2  1 
ATOM   341 H HG3  . GLN B 1 7  ? -2.137 4.932  0.270   1.00 5.61  ? 6    GLN B HG3  1 
ATOM   342 H HE21 . GLN B 1 7  ? -4.830 5.968  0.559   1.00 6.02  ? 6    GLN B HE21 1 
ATOM   343 H HE22 . GLN B 1 7  ? -4.928 7.112  -0.389  1.00 6.02  ? 6    GLN B HE22 1 
HETATM 344 N N    . AIB B 1 8  ? -2.897 0.654  -0.412  1.00 3.06  ? 7    AIB B N    1 
HETATM 345 C CA   . AIB B 1 8  ? -3.560 -0.395 0.378   1.00 3.09  ? 7    AIB B CA   1 
HETATM 346 C C    . AIB B 1 8  ? -2.527 -0.949 1.389   1.00 3.22  ? 7    AIB B C    1 
HETATM 347 O O    . AIB B 1 8  ? -2.772 -1.015 2.589   1.00 3.82  ? 7    AIB B O    1 
HETATM 348 C CB1  . AIB B 1 8  ? -3.988 -1.514 -0.585  1.00 4.13  ? 7    AIB B CB1  1 
HETATM 349 C CB2  . AIB B 1 8  ? -4.765 0.153  1.094   1.00 4.13  ? 7    AIB B CB2  1 
HETATM 350 H H    . AIB B 1 8  ? -2.914 0.600  -1.270  1.00 3.68  ? 7    AIB B H    1 
HETATM 351 H HB11 . AIB B 1 8  ? -3.215 -1.866 -1.031  1.00 6.20  ? 7    AIB B HB11 1 
HETATM 352 H HB12 . AIB B 1 8  ? -4.599 -1.160 -1.235  1.00 6.20  ? 7    AIB B HB12 1 
HETATM 353 H HB13 . AIB B 1 8  ? -4.419 -2.215 -0.090  1.00 6.20  ? 7    AIB B HB13 1 
HETATM 354 H HB21 . AIB B 1 8  ? -5.393 0.491  0.451   1.00 6.19  ? 7    AIB B HB21 1 
HETATM 355 H HB22 . AIB B 1 8  ? -4.494 0.864  1.680   1.00 6.19  ? 7    AIB B HB22 1 
HETATM 356 H HB23 . AIB B 1 8  ? -5.178 -0.545 1.607   1.00 6.19  ? 7    AIB B HB23 1 
HETATM 357 N N    . AIB B 1 9  ? -1.367 -1.347 0.864   1.00 3.32  ? 8    AIB B N    1 
HETATM 358 C CA   . AIB B 1 9  ? -0.305 -1.957 1.687   1.00 3.85  ? 8    AIB B CA   1 
HETATM 359 C C    . AIB B 1 9  ? 0.116  -0.960 2.775   1.00 3.31  ? 8    AIB B C    1 
HETATM 360 O O    . AIB B 1 9  ? 0.270  -1.330 3.953   1.00 3.87  ? 8    AIB B O    1 
HETATM 361 C CB1  . AIB B 1 9  ? 0.896  -2.223 0.789   1.00 4.72  ? 8    AIB B CB1  1 
HETATM 362 C CB2  . AIB B 1 9  ? -0.812 -3.273 2.298   1.00 5.05  ? 8    AIB B CB2  1 
HETATM 363 H H    . AIB B 1 9  ? -1.234 -1.244 0.020   1.00 3.98  ? 8    AIB B H    1 
HETATM 364 H HB11 . AIB B 1 9  ? 1.208  -1.394 0.417   1.00 7.07  ? 8    AIB B HB11 1 
HETATM 365 H HB12 . AIB B 1 9  ? 0.640  -2.815 0.078   1.00 7.07  ? 8    AIB B HB12 1 
HETATM 366 H HB13 . AIB B 1 9  ? 1.598  -2.627 1.305   1.00 7.07  ? 8    AIB B HB13 1 
HETATM 367 H HB21 . AIB B 1 9  ? -1.569 -3.094 2.860   1.00 7.58  ? 8    AIB B HB21 1 
HETATM 368 H HB22 . AIB B 1 9  ? -0.113 -3.673 2.821   1.00 7.58  ? 8    AIB B HB22 1 
HETATM 369 H HB23 . AIB B 1 9  ? -1.070 -3.874 1.595   1.00 7.58  ? 8    AIB B HB23 1 
HETATM 370 N N    . AIB B 1 10 ? 0.331  0.276  2.400   1.00 3.02  ? 9    AIB B N    1 
HETATM 371 C CA   . AIB B 1 10 ? 0.832  1.327  3.298   1.00 2.90  ? 9    AIB B CA   1 
HETATM 372 C C    . AIB B 1 10 ? -0.096 1.391  4.525   1.00 2.42  ? 9    AIB B C    1 
HETATM 373 O O    . AIB B 1 10 ? 0.373  1.569  5.656   1.00 2.67  ? 9    AIB B O    1 
HETATM 374 C CB1  . AIB B 1 10 ? 0.768  2.664  2.596   1.00 3.84  ? 9    AIB B CB1  1 
HETATM 375 C CB2  . AIB B 1 10 ? 2.267  1.042  3.731   1.00 4.36  ? 9    AIB B CB2  1 
HETATM 376 H H    . AIB B 1 10 ? 0.170  0.486  1.582   1.00 3.62  ? 9    AIB B H    1 
HETATM 377 H HB11 . AIB B 1 10 ? 1.341  2.649  1.825   1.00 5.77  ? 9    AIB B HB11 1 
HETATM 378 H HB12 . AIB B 1 10 ? 1.058  3.355  3.196   1.00 5.77  ? 9    AIB B HB12 1 
HETATM 379 H HB13 . AIB B 1 10 ? -0.135 2.838  2.319   1.00 5.77  ? 9    AIB B HB13 1 
HETATM 380 H HB21 . AIB B 1 10 ? 2.832  0.999  2.956   1.00 6.55  ? 9    AIB B HB21 1 
HETATM 381 H HB22 . AIB B 1 10 ? 2.300  0.203  4.197   1.00 6.55  ? 9    AIB B HB22 1 
HETATM 382 H HB23 . AIB B 1 10 ? 2.572  1.743  4.311   1.00 6.55  ? 9    AIB B HB23 1 
ATOM   383 N N    . ALA B 1 11 ? -1.394 1.296  4.301   1.00 2.63  ? 10   ALA B N    1 
ATOM   384 C CA   . ALA B 1 11 ? -2.358 1.441  5.373   1.00 2.72  ? 10   ALA B CA   1 
ATOM   385 C C    . ALA B 1 11 ? -2.181 0.403  6.487   1.00 2.70  ? 10   ALA B C    1 
ATOM   386 O O    . ALA B 1 11 ? -2.645 0.629  7.598   1.00 3.78  ? 10   ALA B O    1 
ATOM   387 C CB   . ALA B 1 11 ? -3.763 1.360  4.806   1.00 3.40  ? 10   ALA B CB   1 
ATOM   388 H H    . ALA B 1 11 ? -1.673 1.145  3.502   1.00 3.16  ? 10   ALA B H    1 
ATOM   389 H HA   . ALA B 1 11 ? -2.241 2.331  5.767   1.00 3.27  ? 10   ALA B HA   1 
ATOM   390 H HB1  . ALA B 1 11 ? -3.912 0.483  4.445   1.00 5.10  ? 10   ALA B HB1  1 
ATOM   391 H HB2  . ALA B 1 11 ? -4.400 1.533  5.503   1.00 5.10  ? 10   ALA B HB2  1 
ATOM   392 H HB3  . ALA B 1 11 ? -3.865 2.013  4.110   1.00 5.10  ? 10   ALA B HB3  1 
ATOM   393 N N    . ALA B 1 12 ? -1.563 -0.747 6.155   1.00 2.64  ? 11   ALA B N    1 
ATOM   394 C CA   . ALA B 1 12 ? -1.283 -1.787 7.123   1.00 3.24  ? 11   ALA B CA   1 
ATOM   395 C C    . ALA B 1 12 ? -0.046 -1.550 7.973   1.00 2.63  ? 11   ALA B C    1 
ATOM   396 O O    . ALA B 1 12 ? 0.118  -2.195 9.004   1.00 3.25  ? 11   ALA B O    1 
ATOM   397 C CB   . ALA B 1 12 ? -1.100 -3.117 6.385   1.00 4.44  ? 11   ALA B CB   1 
ATOM   398 H H    . ALA B 1 12 ? -1.326 -0.868 5.337   1.00 3.16  ? 11   ALA B H    1 
ATOM   399 H HA   . ALA B 1 12 ? -2.056 -1.869 7.720   1.00 3.88  ? 11   ALA B HA   1 
ATOM   400 H HB1  . ALA B 1 12 ? -0.322 -3.068 5.824   1.00 6.66  ? 11   ALA B HB1  1 
ATOM   401 H HB2  . ALA B 1 12 ? -0.989 -3.825 7.023   1.00 6.66  ? 11   ALA B HB2  1 
ATOM   402 H HB3  . ALA B 1 12 ? -1.873 -3.292 5.844   1.00 6.66  ? 11   ALA B HB3  1 
HETATM 403 N N    . AIB B 1 13 ? 0.840  -0.679 7.509   1.00 2.72  ? 12   AIB B N    1 
HETATM 404 C CA   . AIB B 1 13 ? 2.180  -0.557 8.099   1.00 2.88  ? 12   AIB B CA   1 
HETATM 405 C C    . AIB B 1 13 ? 2.079  -0.285 9.629   1.00 2.28  ? 12   AIB B C    1 
HETATM 406 O O    . AIB B 1 13 ? 2.944  -0.777 10.373  1.00 2.80  ? 12   AIB B O    1 
HETATM 407 C CB1  . AIB B 1 13 ? 2.895  0.642  7.485   1.00 4.02  ? 12   AIB B CB1  1 
HETATM 408 C CB2  . AIB B 1 13 ? 2.970  -1.840 7.863   1.00 4.32  ? 12   AIB B CB2  1 
HETATM 409 H H    . AIB B 1 13 ? 0.626  -0.174 6.847   1.00 3.26  ? 12   AIB B H    1 
HETATM 410 H HB11 . AIB B 1 13 ? 2.379  1.437  7.640   1.00 6.04  ? 12   AIB B HB11 1 
HETATM 411 H HB12 . AIB B 1 13 ? 2.995  0.506  6.540   1.00 6.04  ? 12   AIB B HB12 1 
HETATM 412 H HB13 . AIB B 1 13 ? 3.761  0.739  7.887   1.00 6.04  ? 12   AIB B HB13 1 
HETATM 413 H HB21 . AIB B 1 13 ? 2.499  -2.582 8.249   1.00 6.47  ? 12   AIB B HB21 1 
HETATM 414 H HB22 . AIB B 1 13 ? 3.835  -1.763 8.273   1.00 6.47  ? 12   AIB B HB22 1 
HETATM 415 H HB23 . AIB B 1 13 ? 3.075  -1.983 6.920   1.00 6.47  ? 12   AIB B HB23 1 
ATOM   416 N N    . PRO B 1 14 ? 1.130  0.507  10.123  1.00 2.31  ? 13   PRO B N    1 
ATOM   417 C CA   . PRO B 1 14 ? 1.127  0.778  11.586  1.00 2.41  ? 13   PRO B CA   1 
ATOM   418 C C    . PRO B 1 14 ? 0.937  -0.450 12.433  1.00 2.01  ? 13   PRO B C    1 
ATOM   419 O O    . PRO B 1 14 ? 1.296  -0.416 13.629  1.00 2.59  ? 13   PRO B O    1 
ATOM   420 C CB   . PRO B 1 14 ? -0.038 1.752  11.763  1.00 3.20  ? 13   PRO B CB   1 
ATOM   421 C CG   . PRO B 1 14 ? -0.114 2.459  10.429  1.00 3.50  ? 13   PRO B CG   1 
ATOM   422 C CD   . PRO B 1 14 ? 0.112  1.328  9.442   1.00 3.11  ? 13   PRO B CD   1 
ATOM   423 H HA   . PRO B 1 14 ? 1.965  1.222  11.837  1.00 2.90  ? 13   PRO B HA   1 
ATOM   424 H HB2  . PRO B 1 14 ? -0.862 1.279  11.955  1.00 3.84  ? 13   PRO B HB2  1 
ATOM   425 H HB3  . PRO B 1 14 ? 0.140  2.381  12.481  1.00 3.84  ? 13   PRO B HB3  1 
ATOM   426 H HG2  . PRO B 1 14 ? -0.983 2.870  10.298  1.00 4.20  ? 13   PRO B HG2  1 
ATOM   427 H HG3  . PRO B 1 14 ? 0.574  3.137  10.350  1.00 4.20  ? 13   PRO B HG3  1 
ATOM   428 H HD2  . PRO B 1 14 ? -0.703 0.824  9.292   1.00 3.73  ? 13   PRO B HD2  1 
ATOM   429 H HD3  . PRO B 1 14 ? 0.441  1.662  8.593   1.00 3.73  ? 13   PRO B HD3  1 
ATOM   430 N N    . LEU B 1 15 ? 0.368  -1.531 11.901  1.00 2.03  ? 14   LEU B N    1 
ATOM   431 C CA   . LEU B 1 15 ? 0.270  -2.780 12.642  1.00 2.33  ? 14   LEU B CA   1 
ATOM   432 C C    . LEU B 1 15 ? 1.670  -3.312 12.977  1.00 2.38  ? 14   LEU B C    1 
ATOM   433 O O    . LEU B 1 15 ? 2.008  -3.580 14.122  1.00 3.06  ? 14   LEU B O    1 
ATOM   434 C CB   . LEU B 1 15 ? -0.539 -3.798 11.847  1.00 2.77  ? 14   LEU B CB   1 
ATOM   435 C CG   . LEU B 1 15 ? -0.493 -5.217 12.349  1.00 3.50  ? 14   LEU B CG   1 
ATOM   436 C CD1  . LEU B 1 15 ? -1.052 -5.373 13.758  1.00 4.94  ? 14   LEU B CD1  1 
ATOM   437 C CD2  . LEU B 1 15 ? -1.247 -6.101 11.363  1.00 4.61  ? 14   LEU B CD2  1 
ATOM   438 H H    . LEU B 1 15 ? 0.051  -1.489 11.102  1.00 2.44  ? 14   LEU B H    1 
ATOM   439 H HA   . LEU B 1 15 ? -0.201 -2.603 13.483  1.00 2.79  ? 14   LEU B HA   1 
ATOM   440 H HB2  . LEU B 1 15 ? -1.465 -3.510 11.836  1.00 3.33  ? 14   LEU B HB2  1 
ATOM   441 H HB3  . LEU B 1 15 ? -0.222 -3.790 10.930  1.00 3.33  ? 14   LEU B HB3  1 
ATOM   442 H HG   . LEU B 1 15 ? 0.444  -5.505 12.361  1.00 4.20  ? 14   LEU B HG   1 
ATOM   443 H HD11 . LEU B 1 15 ? -1.970 -5.092 13.771  1.00 7.42  ? 14   LEU B HD11 1 
ATOM   444 H HD12 . LEU B 1 15 ? -0.997 -6.294 14.024  1.00 7.42  ? 14   LEU B HD12 1 
ATOM   445 H HD13 . LEU B 1 15 ? -0.543 -4.833 14.366  1.00 7.42  ? 14   LEU B HD13 1 
ATOM   446 H HD21 . LEU B 1 15 ? -0.880 -5.984 10.484  1.00 6.91  ? 14   LEU B HD21 1 
ATOM   447 H HD22 . LEU B 1 15 ? -1.161 -7.020 11.627  1.00 6.91  ? 14   LEU B HD22 1 
ATOM   448 H HD23 . LEU B 1 15 ? -2.175 -5.855 11.358  1.00 6.91  ? 14   LEU B HD23 1 
HETATM 449 N N    . AIB B 1 16 ? 2.470  -3.500 11.922  1.00 2.90  ? 15   AIB B N    1 
HETATM 450 C CA   . AIB B 1 16 ? 3.823  -4.002 12.073  1.00 2.89  ? 15   AIB B CA   1 
HETATM 451 C C    . AIB B 1 16 ? 4.596  -3.095 13.060  1.00 2.49  ? 15   AIB B C    1 
HETATM 452 O O    . AIB B 1 16 ? 5.337  -3.550 13.927  1.00 3.28  ? 15   AIB B O    1 
HETATM 453 C CB1  . AIB B 1 16 ? 4.522  -3.883 10.718  1.00 4.21  ? 15   AIB B CB1  1 
HETATM 454 C CB2  . AIB B 1 16 ? 3.829  -5.443 12.566  1.00 4.18  ? 15   AIB B CB2  1 
HETATM 455 H H    . AIB B 1 16 ? 2.176  -3.319 11.134  1.00 3.48  ? 15   AIB B H    1 
HETATM 456 H HB11 . AIB B 1 16 ? 4.505  -2.968 10.429  1.00 6.31  ? 15   AIB B HB11 1 
HETATM 457 H HB12 . AIB B 1 16 ? 4.066  -4.431 10.074  1.00 6.31  ? 15   AIB B HB12 1 
HETATM 458 H HB13 . AIB B 1 16 ? 5.432  -4.177 10.800  1.00 6.31  ? 15   AIB B HB13 1 
HETATM 459 H HB21 . AIB B 1 16 ? 3.386  -5.492 13.416  1.00 6.27  ? 15   AIB B HB21 1 
HETATM 460 H HB22 . AIB B 1 16 ? 4.736  -5.745 12.660  1.00 6.27  ? 15   AIB B HB22 1 
HETATM 461 H HB23 . AIB B 1 16 ? 3.371  -6.000 11.933  1.00 6.27  ? 15   AIB B HB23 1 
HETATM 462 N N    . AIB B 1 17 ? 4.442  -1.799 12.871  1.00 2.28  ? 16   AIB B N    1 
HETATM 463 C CA   . AIB B 1 17 ? 5.218  -0.788 13.603  1.00 2.37  ? 16   AIB B CA   1 
HETATM 464 C C    . AIB B 1 17 ? 5.000  -0.971 15.111  1.00 2.19  ? 16   AIB B C    1 
HETATM 465 O O    . AIB B 1 17 ? 5.919  -0.795 15.906  1.00 2.97  ? 16   AIB B O    1 
HETATM 466 C CB1  . AIB B 1 17 ? 4.688  0.593  13.211  1.00 3.17  ? 16   AIB B CB1  1 
HETATM 467 C CB2  . AIB B 1 17 ? 6.691  -0.890 13.250  1.00 3.43  ? 16   AIB B CB2  1 
HETATM 468 H H    . AIB B 1 17 ? 3.862  -1.534 12.295  1.00 2.73  ? 16   AIB B H    1 
HETATM 469 H HB11 . AIB B 1 17 ? 4.812  0.727  12.269  1.00 4.75  ? 16   AIB B HB11 1 
HETATM 470 H HB12 . AIB B 1 17 ? 5.167  1.269  13.696  1.00 4.75  ? 16   AIB B HB12 1 
HETATM 471 H HB13 . AIB B 1 17 ? 3.753  0.649  13.422  1.00 4.75  ? 16   AIB B HB13 1 
HETATM 472 H HB21 . AIB B 1 17 ? 6.803  -0.776 12.304  1.00 5.15  ? 16   AIB B HB21 1 
HETATM 473 H HB22 . AIB B 1 17 ? 7.023  -1.753 13.510  1.00 5.15  ? 16   AIB B HB22 1 
HETATM 474 H HB23 . AIB B 1 17 ? 7.180  -0.207 13.715  1.00 5.15  ? 16   AIB B HB23 1 
ATOM   475 N N    . GLN B 1 18 ? 3.753  -1.238 15.502  1.00 2.23  ? 17   GLN B N    1 
ATOM   476 C CA   . GLN B 1 18 ? 3.411  -1.336 16.916  1.00 2.55  ? 17   GLN B CA   1 
ATOM   477 C C    . GLN B 1 18 ? 3.745  -2.694 17.524  1.00 3.25  ? 17   GLN B C    1 
ATOM   478 O O    . GLN B 1 18 ? 4.036  -2.739 18.728  1.00 5.24  ? 17   GLN B O    1 
ATOM   479 C CB   . GLN B 1 18 ? 1.922  -1.105 17.119  1.00 2.45  ? 17   GLN B CB   1 
ATOM   480 C CG   . GLN B 1 18 ? 1.468  0.309  16.826  1.00 2.65  ? 17   GLN B CG   1 
ATOM   481 C CD   . GLN B 1 18 ? -0.026 0.379  16.964  1.00 3.08  ? 17   GLN B CD   1 
ATOM   482 O OE1  . GLN B 1 18 ? -0.727 0.097  15.857  1.00 5.26  ? 17   GLN B OE1  1 
ATOM   483 N NE2  . GLN B 1 18 ? -0.563 0.634  18.027  1.00 3.74  ? 17   GLN B NE2  1 
ATOM   484 H H    . GLN B 1 18 ? 3.140  -1.355 14.910  1.00 2.68  ? 17   GLN B H    1 
ATOM   485 H HA   . GLN B 1 18 ? 3.904  -0.645 17.405  1.00 3.06  ? 17   GLN B HA   1 
ATOM   486 H HB2  . GLN B 1 18 ? 1.432  -1.714 16.545  1.00 2.94  ? 17   GLN B HB2  1 
ATOM   487 H HB3  . GLN B 1 18 ? 1.696  -1.320 18.037  1.00 2.94  ? 17   GLN B HB3  1 
ATOM   488 H HG2  . GLN B 1 18 ? 1.886  0.926  17.447  1.00 3.18  ? 17   GLN B HG2  1 
ATOM   489 H HG3  . GLN B 1 18 ? 1.728  0.560  15.926  1.00 3.18  ? 17   GLN B HG3  1 
ATOM   490 H HE21 . GLN B 1 18 ? -0.084 0.811  18.719  1.00 4.49  ? 17   GLN B HE21 1 
ATOM   491 H HE22 . GLN B 1 18 ? -1.421 0.639  18.085  1.00 4.49  ? 17   GLN B HE22 1 
HETATM 492 N N    . VOL B 1 19 ? 3.607  -3.766 16.772  1.00 4.39  ? 18   VOL B N    1 
HETATM 493 C CA   . VOL B 1 19 ? 3.812  -5.142 17.125  1.00 6.04  ? 18   VOL B CA   1 
HETATM 494 C CB   . VOL B 1 19 ? 2.642  -6.010 16.840  1.00 11.39 ? 18   VOL B CB   1 
HETATM 495 C CG1  . VOL B 1 19 ? 2.862  -7.497 17.187  1.00 16.46 ? 18   VOL B CG1  1 
HETATM 496 C CG2  . VOL B 1 19 ? 1.264  -5.561 17.109  1.00 12.65 ? 18   VOL B CG2  1 
HETATM 497 C C    . VOL B 1 19 ? 5.125  -5.587 17.040  1.00 10.00 ? 18   VOL B C    1 
HETATM 498 O O    . VOL B 1 19 ? 5.441  -5.819 15.698  1.00 9.46  ? 18   VOL B O    1 
HETATM 499 H H    . VOL B 1 19 ? 3.362  -3.622 15.960  1.00 5.27  ? 18   VOL B H    1 
HETATM 500 H HA   . VOL B 1 19 ? 3.728  -5.073 18.099  1.00 7.25  ? 18   VOL B HA   1 
HETATM 501 H HB   . VOL B 1 19 ? 2.651  -6.035 15.861  1.00 13.67 ? 18   VOL B HB   1 
HETATM 502 H HG1  . VOL B 1 19 ? 3.758  -7.750 16.953  1.00 24.68 ? 18   VOL B HG1  1 
HETATM 503 H HG2  . VOL B 1 19 ? 2.238  -8.036 16.696  1.00 24.68 ? 18   VOL B HG2  1 
HETATM 504 H HG3  . VOL B 1 19 ? 2.728  -7.629 18.128  1.00 24.68 ? 18   VOL B HG3  1 
HETATM 505 H H21  . VOL B 1 19 ? 1.150  -4.665 16.783  1.00 18.97 ? 18   VOL B H21  1 
HETATM 506 H H22  . VOL B 1 19 ? 1.100  -5.581 18.055  1.00 18.97 ? 18   VOL B H22  1 
HETATM 507 H H23  . VOL B 1 19 ? 0.644  -6.144 16.665  1.00 18.97 ? 18   VOL B H23  1 
HETATM 508 H HH1  . VOL B 1 19 ? 5.230  -6.406 17.550  1.00 12.00 ? 18   VOL B HH1  1 
HETATM 509 H HH2  . VOL B 1 19 ? 5.725  -4.920 17.409  1.00 12.00 ? 18   VOL B HH2  1 
HETATM 510 H HH   . VOL B 1 19 ? 5.421  -5.111 15.286  1.00 14.19 ? 18   VOL B HH   1 
HETATM 511 N N    . CCN C 2 .  ? -1.123 -3.517 18.798  1.00 61.54 ? 19   CCN A N    1 
HETATM 512 C C1   . CCN C 2 .  ? -1.697 -2.879 17.827  1.00 66.55 ? 19   CCN A C1   1 
HETATM 513 C C2   . CCN C 2 .  ? -2.053 -3.611 16.639  1.00 62.07 ? 19   CCN A C2   1 
HETATM 514 H H21  . CCN C 2 .  ? -2.369 -3.000 15.969  1.00 93.11 ? 19   CCN A H21  1 
HETATM 515 H H22  . CCN C 2 .  ? -2.745 -4.242 16.848  1.00 93.11 ? 19   CCN A H22  1 
HETATM 516 H H23  . CCN C 2 .  ? -1.282 -4.078 16.309  1.00 93.11 ? 19   CCN A H23  1 
HETATM 517 N N    . CCN D 2 .  ? 2.307  3.949  -0.604  1.00 31.89 ? 19   CCN B N    1 
HETATM 518 C C1   . CCN D 2 .  ? 1.403  4.712  -1.201  1.00 46.02 ? 19   CCN B C1   1 
HETATM 519 C C2   . CCN D 2 .  ? 0.357  5.444  -0.468  1.00 28.84 ? 19   CCN B C2   1 
HETATM 520 H H21  . CCN D 2 .  ? -0.364 5.656  -1.065  1.00 43.26 ? 19   CCN B H21  1 
HETATM 521 H H22  . CCN D 2 .  ? 0.725  6.254  -0.109  1.00 43.26 ? 19   CCN B H22  1 
HETATM 522 H H23  . CCN D 2 .  ? 0.027  4.897  0.250   1.00 43.26 ? 19   CCN B H23  1 
HETATM 523 O O    . HOH E 3 .  ? 1.231  5.742  10.425  1.00 15.87 ? 2001 HOH A O    1 
HETATM 524 O O    . HOH E 3 .  ? 11.425 5.816  1.769   1.00 26.98 ? 2002 HOH A O    1 
HETATM 525 O O    . HOH F 3 .  ? -3.527 -0.705 9.881   1.00 12.64 ? 2001 HOH B O    1 
HETATM 526 O O    . HOH F 3 .  ? 4.753  -0.554 20.475  1.00 11.24 ? 2002 HOH B O    1 
HETATM 527 O O    . HOH F 3 .  ? -2.267 1.105  20.292  1.00 31.59 ? 2003 HOH B O    1 
# 
