data_wwPDB_remediated_restraints_file_for_PDB_entry_1bnx

# This wwPDB archive file contains, for PDB entry 1bnx:
#
# - Sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the NMR restraints share the same atom names as in the coordinate 
# file, and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in
# collaboration with the PDBe (formerly MSD) group at the European
# Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud
# University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister, 
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for 
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389-396.

#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           rr_1bnx
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 1bnx'
   _Entry.Version_type                 original
   _Entry.NMR_STAR_version             3.1.0.8
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.Details                      'Contains the remediated restraint lists and coordinates for PDB entry 1bnx'
   _Entry.PDB_coordinate_file_version  3.20

   loop_
      _Related_entries.Database_name
      _Related_entries.Database_accession_code
      _Related_entries.Relationship
      _Related_entries.Entry_ID

     PDB   1bnx   'Master copy'   rr_1bnx    

   stop_

save_

#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_1bnx
   _Assembly.ID                    1
   _Assembly.Name                  1bnx
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Metal_ions            0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not present'
   _Assembly.Molecular_mass        3755.314

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   'PROTEIN BAND 3'   1   $PROTEIN__BAND_3_   A   .   no   .   .   .   .   .   .   rr_1bnx   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_PROTEIN__BAND_3_
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     PROTEIN__BAND_3_
   _Entity.Entry_ID                         rr_1bnx
   _Entity.ID                               1
   _Entity.Name                             PROTEIN__BAND_3_
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code    
;
XRYPYYLSDITDVIFIYFAA
LSPAITFGGLLGEK
;
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     yes
   _Entity.Nstd_chirality                   yes
   _Entity.Nstd_linkage                     yes
   _Entity.Number_of_monomers               34
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   3755.314

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1    .   ACE   .   rr_1bnx   1    
     2    .   ARG   .   rr_1bnx   1    
     3    .   TYR   .   rr_1bnx   1    
     4    .   PRO   .   rr_1bnx   1    
     5    .   TYR   .   rr_1bnx   1    
     6    .   TYR   .   rr_1bnx   1    
     7    .   LEU   .   rr_1bnx   1    
     8    .   SER   .   rr_1bnx   1    
     9    .   ASP   .   rr_1bnx   1    
     10   .   ILE   .   rr_1bnx   1    
     11   .   THR   .   rr_1bnx   1    
     12   .   ASP   .   rr_1bnx   1    
     13   .   VAL   .   rr_1bnx   1    
     14   .   ILE   .   rr_1bnx   1    
     15   .   PHE   .   rr_1bnx   1    
     16   .   ILE   .   rr_1bnx   1    
     17   .   TYR   .   rr_1bnx   1    
     18   .   PHE   .   rr_1bnx   1    
     19   .   ALA   .   rr_1bnx   1    
     20   .   ALA   .   rr_1bnx   1    
     21   .   LEU   .   rr_1bnx   1    
     22   .   SER   .   rr_1bnx   1    
     23   .   PRO   .   rr_1bnx   1    
     24   .   ALA   .   rr_1bnx   1    
     25   .   ILE   .   rr_1bnx   1    
     26   .   THR   .   rr_1bnx   1    
     27   .   PHE   .   rr_1bnx   1    
     28   .   GLY   .   rr_1bnx   1    
     29   .   GLY   .   rr_1bnx   1    
     30   .   LEU   .   rr_1bnx   1    
     31   .   LEU   .   rr_1bnx   1    
     32   .   GLY   .   rr_1bnx   1    
     33   .   GLU   .   rr_1bnx   1    
     34   .   LYS   .   rr_1bnx   1    

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

     .   ACE   1    1    rr_1bnx   1    
     .   ARG   2    2    rr_1bnx   1    
     .   TYR   3    3    rr_1bnx   1    
     .   PRO   4    4    rr_1bnx   1    
     .   TYR   5    5    rr_1bnx   1    
     .   TYR   6    6    rr_1bnx   1    
     .   LEU   7    7    rr_1bnx   1    
     .   SER   8    8    rr_1bnx   1    
     .   ASP   9    9    rr_1bnx   1    
     .   ILE   10   10   rr_1bnx   1    
     .   THR   11   11   rr_1bnx   1    
     .   ASP   12   12   rr_1bnx   1    
     .   VAL   13   13   rr_1bnx   1    
     .   ILE   14   14   rr_1bnx   1    
     .   PHE   15   15   rr_1bnx   1    
     .   ILE   16   16   rr_1bnx   1    
     .   TYR   17   17   rr_1bnx   1    
     .   PHE   18   18   rr_1bnx   1    
     .   ALA   19   19   rr_1bnx   1    
     .   ALA   20   20   rr_1bnx   1    
     .   LEU   21   21   rr_1bnx   1    
     .   SER   22   22   rr_1bnx   1    
     .   PRO   23   23   rr_1bnx   1    
     .   ALA   24   24   rr_1bnx   1    
     .   ILE   25   25   rr_1bnx   1    
     .   THR   26   26   rr_1bnx   1    
     .   PHE   27   27   rr_1bnx   1    
     .   GLY   28   28   rr_1bnx   1    
     .   GLY   29   29   rr_1bnx   1    
     .   LEU   30   30   rr_1bnx   1    
     .   LEU   31   31   rr_1bnx   1    
     .   GLY   32   32   rr_1bnx   1    
     .   GLU   33   33   rr_1bnx   1    
     .   LYS   34   34   rr_1bnx   1    

   stop_

save_

    #################################
    #  Polymer residues and ligands #
    #################################

save_chem_comp_ACE
   _Chem_comp.Sf_category     chem_comp
   _Chem_comp.Sf_framecode    chem_comp_ACE
   _Chem_comp.Entry_ID        rr_1bnx
   _Chem_comp.ID              ACE
   _Chem_comp.Name            'ACETYL GROUP'
   _Chem_comp.Type            non-polymer
   _Chem_comp.PDB_code        ACE
   _Chem_comp.Formal_charge   0
   _Chem_comp.Paramagnetic    no
   _Chem_comp.Aromatic        no
   _Chem_comp.Formula         'C2 H3 O'
   _Chem_comp.Formula_weight  43.0451

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     acetaldehyde   name   rr_1bnx   ACE    

   stop_

save_


##############################
#  Structure determinations  #
##############################

    ##########################
    #  Conformer statistics  #
    ##########################

save_conformer_statistics
   _Conformer_stat_list.Sf_category                    conformer_statistics
   _Conformer_stat_list.Sf_framecode                   conformer_statistics
   _Conformer_stat_list.Entry_ID                       rr_1bnx
   _Conformer_stat_list.ID                             1
   _Conformer_stat_list.Conf_family_coord_set_ID       1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num  21

save_

###########################
#  Constraint Statistics  #
###########################

save_constraint_statistics
   _Constraint_stat_list.Sf_framecode  constraint_statistics
   _Constraint_stat_list.Sf_category   constraint_statistics
   _Constraint_stat_list.Entry_ID      rr_1bnx
   _Constraint_stat_list.ID            1

   loop_
      _Constraint_file.ID
      _Constraint_file.Constraint_filename
      _Constraint_file.Software_ID
      _Constraint_file.Software_label
      _Constraint_file.Software_name
      _Constraint_file.Block_ID
      _Constraint_file.Constraint_type
      _Constraint_file.Constraint_subtype
      _Constraint_file.Constraint_subsubtype
      _Constraint_file.Constraint_number
      _Constraint_file.Entry_ID
      _Constraint_file.Constraint_stat_list_ID

     1   1bnx.mr   .   .   'MR format'   1    comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           2    comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   XPLOR/CNS     3    'dihedral angle'         'Not applicable'   'Not applicable'   26    rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           4    comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   XPLOR/CNS     5    distance                 NOE                simple             67    rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           6    comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   XPLOR/CNS     7    distance                 NOE                simple             30    rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           8    comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   XPLOR/CNS     9    distance                 NOE                simple             112   rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           10   comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   XPLOR/CNS     11   distance                 'hydrogen bond'    simple             20    rr_1bnx   1    
     1   1bnx.mr   .   .   n/a           12   comment                  'Not applicable'   'Not applicable'   0     rr_1bnx   1    
     1   1bnx.mr   .   .   'MR format'   13   'nomenclature mapping'   'Not applicable'   'Not applicable'   0     rr_1bnx   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_5
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_5
   _Gen_dist_constraint_list.Entry_ID            rr_1bnx
   _Gen_dist_constraint_list.ID                  1
   _Gen_dist_constraint_list.Constraint_type     NOE
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            5

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_1bnx   1    

   stop_

   loop_
      _Gen_dist_constraint.ID
      _Gen_dist_constraint.Member_ID
      _Gen_dist_constraint.Member_logic_code
      _Gen_dist_constraint.Assembly_atom_ID_1
      _Gen_dist_constraint.Entity_assembly_ID_1
      _Gen_dist_constraint.Entity_ID_1
      _Gen_dist_constraint.Comp_index_ID_1
      _Gen_dist_constraint.Seq_ID_1
      _Gen_dist_constraint.Comp_ID_1
      _Gen_dist_constraint.Atom_ID_1
      _Gen_dist_constraint.Atom_type_1
      _Gen_dist_constraint.Atom_isotope_number_1
      _Gen_dist_constraint.Resonance_ID_1
      _Gen_dist_constraint.Assembly_atom_ID_2
      _Gen_dist_constraint.Entity_assembly_ID_2
      _Gen_dist_constraint.Entity_ID_2
      _Gen_dist_constraint.Comp_index_ID_2
      _Gen_dist_constraint.Seq_ID_2
      _Gen_dist_constraint.Comp_ID_2
      _Gen_dist_constraint.Atom_ID_2
      _Gen_dist_constraint.Atom_type_2
      _Gen_dist_constraint.Atom_isotope_number_2
      _Gen_dist_constraint.Resonance_ID_2
      _Gen_dist_constraint.Intensity_val
      _Gen_dist_constraint.Intensity_lower_val_err
      _Gen_dist_constraint.Intensity_upper_val_err
      _Gen_dist_constraint.Distance_val
      _Gen_dist_constraint.Distance_lower_bound_val
      _Gen_dist_constraint.Distance_upper_bound_val
      _Gen_dist_constraint.Contribution_fractional_val
      _Gen_dist_constraint.Spectral_peak_ID
      _Gen_dist_constraint.Spectral_peak_list_ID
      _Gen_dist_constraint.PDB_record_ID_1
      _Gen_dist_constraint.PDB_model_num_1
      _Gen_dist_constraint.PDB_strand_ID_1
      _Gen_dist_constraint.PDB_ins_code_1
      _Gen_dist_constraint.PDB_residue_no_1
      _Gen_dist_constraint.PDB_residue_name_1
      _Gen_dist_constraint.PDB_atom_name_1
      _Gen_dist_constraint.PDB_record_ID_2
      _Gen_dist_constraint.PDB_model_num_2
      _Gen_dist_constraint.PDB_strand_ID_2
      _Gen_dist_constraint.PDB_ins_code_2
      _Gen_dist_constraint.PDB_residue_no_2
      _Gen_dist_constraint.PDB_residue_name_2
      _Gen_dist_constraint.PDB_atom_name_2
      _Gen_dist_constraint.Auth_entity_assembly_ID_1
      _Gen_dist_constraint.Auth_asym_ID_1
      _Gen_dist_constraint.Auth_chain_ID_1
      _Gen_dist_constraint.Auth_seq_ID_1
      _Gen_dist_constraint.Auth_comp_ID_1
      _Gen_dist_constraint.Auth_atom_ID_1
      _Gen_dist_constraint.Auth_alt_ID_1
      _Gen_dist_constraint.Auth_atom_name_1
      _Gen_dist_constraint.Auth_entity_assembly_ID_2
      _Gen_dist_constraint.Auth_asym_ID_2
      _Gen_dist_constraint.Auth_chain_ID_2
      _Gen_dist_constraint.Auth_seq_ID_2
      _Gen_dist_constraint.Auth_comp_ID_2
      _Gen_dist_constraint.Auth_atom_ID_2
      _Gen_dist_constraint.Auth_alt_ID_2
      _Gen_dist_constraint.Auth_atom_name_2
      _Gen_dist_constraint.Entry_ID
      _Gen_dist_constraint.Gen_dist_constraint_list_ID

     1    1   .    .   1   1   2    2    ARG   H     H   .   .   .   1   1   3    3    TYR   H     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   2    ARG   H     .   .   A   .   3    TYR   H     .   .   .   2    .   HN    .   .   .   .   .   3    .   HN    .   .   rr_1bnx   1    
     2    1   .    .   1   1   5    5    TYR   H     H   .   .   .   1   1   6    6    TYR   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   5    TYR   H     .   .   A   .   6    TYR   H     .   .   .   5    .   HN    .   .   .   .   .   6    .   HN    .   .   rr_1bnx   1    
     3    1   .    .   1   1   6    6    TYR   H     H   .   .   .   1   1   7    7    LEU   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   6    TYR   H     .   .   A   .   7    LEU   H     .   .   .   6    .   HN    .   .   .   .   .   7    .   HN    .   .   rr_1bnx   1    
     4    1   .    .   1   1   10   10   ILE   H     H   .   .   .   1   1   11   11   THR   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   10   ILE   H     .   .   A   .   11   THR   H     .   .   .   10   .   HN    .   .   .   .   .   11   .   HN    .   .   rr_1bnx   1    
     5    1   .    .   1   1   11   11   THR   H     H   .   .   .   1   1   12   12   ASP   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   11   THR   H     .   .   A   .   12   ASP   H     .   .   .   11   .   HN    .   .   .   .   .   12   .   HN    .   .   rr_1bnx   1    
     6    1   .    .   1   1   12   12   ASP   H     H   .   .   .   1   1   13   13   VAL   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   12   ASP   H     .   .   A   .   13   VAL   H     .   .   .   12   .   HN    .   .   .   .   .   13   .   HN    .   .   rr_1bnx   1    
     7    1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   14   14   ILE   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   14   ILE   H     .   .   .   13   .   HN    .   .   .   .   .   14   .   HN    .   .   rr_1bnx   1    
     8    1   .    .   1   1   14   14   ILE   H     H   .   .   .   1   1   15   15   PHE   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   H     .   .   A   .   15   PHE   H     .   .   .   14   .   HN    .   .   .   .   .   15   .   HN    .   .   rr_1bnx   1    
     9    1   .    .   1   1   17   17   TYR   H     H   .   .   .   1   1   18   18   PHE   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   17   TYR   H     .   .   A   .   18   PHE   H     .   .   .   17   .   HN    .   .   .   .   .   18   .   HN    .   .   rr_1bnx   1    
     10   1   .    .   1   1   18   18   PHE   H     H   .   .   .   1   1   19   19   ALA   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   H     .   .   A   .   19   ALA   H     .   .   .   18   .   HN    .   .   .   .   .   19   .   HN    .   .   rr_1bnx   1    
     11   1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   20   20   ALA   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   20   ALA   H     .   .   .   19   .   HN    .   .   .   .   .   20   .   HN    .   .   rr_1bnx   1    
     12   1   .    .   1   1   20   20   ALA   H     H   .   .   .   1   1   21   21   LEU   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   20   ALA   H     .   .   A   .   21   LEU   H     .   .   .   20   .   HN    .   .   .   .   .   21   .   HN    .   .   rr_1bnx   1    
     13   1   .    .   1   1   21   21   LEU   H     H   .   .   .   1   1   22   22   SER   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   21   LEU   H     .   .   A   .   22   SER   H     .   .   .   21   .   HN    .   .   .   .   .   22   .   HN    .   .   rr_1bnx   1    
     14   1   .    .   1   1   24   24   ALA   H     H   .   .   .   1   1   25   25   ILE   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   24   ALA   H     .   .   A   .   25   ILE   H     .   .   .   24   .   HN    .   .   .   .   .   25   .   HN    .   .   rr_1bnx   1    
     15   1   .    .   1   1   25   25   ILE   H     H   .   .   .   1   1   26   26   THR   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   25   ILE   H     .   .   A   .   26   THR   H     .   .   .   25   .   HN    .   .   .   .   .   26   .   HN    .   .   rr_1bnx   1    
     16   1   .    .   1   1   26   26   THR   H     H   .   .   .   1   1   27   27   PHE   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   26   THR   H     .   .   A   .   27   PHE   H     .   .   .   26   .   HN    .   .   .   .   .   27   .   HN    .   .   rr_1bnx   1    
     17   1   .    .   1   1   29   29   GLY   H     H   .   .   .   1   1   30   30   LEU   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   29   GLY   H     .   .   A   .   30   LEU   H     .   .   .   29   .   HN    .   .   .   .   .   30   .   HN    .   .   rr_1bnx   1    
     18   1   .    .   1   1   31   31   LEU   H     H   .   .   .   1   1   32   32   GLY   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   31   LEU   H     .   .   A   .   32   GLY   H     .   .   .   31   .   HN    .   .   .   .   .   32   .   HN    .   .   rr_1bnx   1    
     19   1   .    .   1   1   33   33   GLU   H     H   .   .   .   1   1   34   34   LYS   H     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   33   GLU   H     .   .   A   .   34   LYS   H     .   .   .   33   .   HN    .   .   .   .   .   34   .   HN    .   .   rr_1bnx   1    
     20   1   .    .   1   1   3    3    TYR   H     H   .   .   .   1   1   2    2    ARG   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H     .   .   A   .   2    ARG   HA    .   .   .   3    .   HN    .   .   .   .   .   2    .   HA    .   .   rr_1bnx   1    
     21   1   .    .   1   1   5    5    TYR   H     H   .   .   .   1   1   4    4    PRO   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   5    TYR   H     .   .   A   .   4    PRO   HA    .   .   .   5    .   HN    .   .   .   .   .   4    .   HA    .   .   rr_1bnx   1    
     22   1   .    .   1   1   6    6    TYR   H     H   .   .   .   1   1   5    5    TYR   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   6    TYR   H     .   .   A   .   5    TYR   HA    .   .   .   6    .   HN    .   .   .   .   .   5    .   HA    .   .   rr_1bnx   1    
     23   1   .    .   1   1   7    7    LEU   H     H   .   .   .   1   1   6    6    TYR   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   7    LEU   H     .   .   A   .   6    TYR   HA    .   .   .   7    .   HN    .   .   .   .   .   6    .   HA    .   .   rr_1bnx   1    
     24   1   .    .   1   1   8    8    SER   HA    H   .   .   .   1   1   9    9    ASP   H     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   8    SER   HA    .   .   A   .   9    ASP   H     .   .   .   8    .   HA    .   .   .   .   .   9    .   HN    .   .   rr_1bnx   1    
     25   1   .    .   1   1   10   10   ILE   H     H   .   .   .   1   1   9    9    ASP   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H     .   .   A   .   9    ASP   HA    .   .   .   10   .   HN    .   .   .   .   .   9    .   HA    .   .   rr_1bnx   1    
     26   1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   12   12   ASP   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   12   ASP   HA    .   .   .   13   .   HN    .   .   .   .   .   12   .   HA    .   .   rr_1bnx   1    
     27   1   .    .   1   1   15   15   PHE   H     H   .   .   .   1   1   14   14   ILE   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   15   PHE   H     .   .   A   .   14   ILE   HA    .   .   .   15   .   HN    .   .   .   .   .   14   .   HA    .   .   rr_1bnx   1    
     28   1   .    .   1   1   17   17   TYR   H     H   .   .   .   1   1   16   16   ILE   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   17   TYR   H     .   .   A   .   16   ILE   HA    .   .   .   17   .   HN    .   .   .   .   .   16   .   HA    .   .   rr_1bnx   1    
     29   1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   18   18   PHE   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   18   PHE   HA    .   .   .   19   .   HN    .   .   .   .   .   18   .   HA    .   .   rr_1bnx   1    
     30   1   .    .   1   1   20   20   ALA   H     H   .   .   .   1   1   19   19   ALA   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   20   ALA   H     .   .   A   .   19   ALA   HA    .   .   .   20   .   HN    .   .   .   .   .   19   .   HA    .   .   rr_1bnx   1    
     31   1   .    .   1   1   21   21   LEU   H     H   .   .   .   1   1   20   20   ALA   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   21   LEU   H     .   .   A   .   20   ALA   HA    .   .   .   21   .   HN    .   .   .   .   .   20   .   HA    .   .   rr_1bnx   1    
     32   1   .    .   1   1   22   22   SER   H     H   .   .   .   1   1   21   21   LEU   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   22   SER   H     .   .   A   .   21   LEU   HA    .   .   .   22   .   HN    .   .   .   .   .   21   .   HA    .   .   rr_1bnx   1    
     33   1   .    .   1   1   26   26   THR   H     H   .   .   .   1   1   25   25   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   26   THR   H     .   .   A   .   25   ILE   HA    .   .   .   26   .   HN    .   .   .   .   .   25   .   HA    .   .   rr_1bnx   1    
     34   1   .    .   1   1   33   33   GLU   H     H   .   .   .   1   1   32   32   GLY   HA3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   33   GLU   H     .   .   A   .   32   GLY   HA3   .   .   .   33   .   HN    .   .   .   .   .   32   .   HA1   .   .   rr_1bnx   1    
     35   1   .    .   1   1   33   33   GLU   H     H   .   .   .   1   1   32   32   GLY   HA2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   33   GLU   H     .   .   A   .   32   GLY   HA2   .   .   .   33   .   HN    .   .   .   .   .   32   .   HA2   .   .   rr_1bnx   1    
     36   1   .    .   1   1   34   34   LYS   H     H   .   .   .   1   1   33   33   GLU   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   34   LYS   H     .   .   A   .   33   GLU   HA    .   .   .   34   .   HN    .   .   .   .   .   33   .   HA    .   .   rr_1bnx   1    
     37   1   OR   .   1   1   3    3    TYR   H     H   .   .   .   1   1   2    2    ARG   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H     .   .   A   .   2    ARG   HB2   .   .   .   3    .   HN    .   .   .   .   .   2    .   HB*   .   .   rr_1bnx   1    
     37   2   OR   .   1   1   3    3    TYR   H     H   .   .   .   1   1   2    2    ARG   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H     .   .   A   .   2    ARG   HB3   .   .   .   3    .   HN    .   .   .   .   .   2    .   HB*   .   .   rr_1bnx   1    
     38   1   .    .   1   1   5    5    TYR   H     H   .   .   .   1   1   4    4    PRO   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   5    TYR   H     .   .   A   .   4    PRO   HB3   .   .   .   5    .   HN    .   .   .   .   .   4    .   HB1   .   .   rr_1bnx   1    
     39   1   OR   .   1   1   6    6    TYR   H     H   .   .   .   1   1   5    5    TYR   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   6    TYR   H     .   .   A   .   5    TYR   HB3   .   .   .   6    .   HN    .   .   .   .   .   5    .   HB*   .   .   rr_1bnx   1    
     39   2   OR   .   1   1   6    6    TYR   H     H   .   .   .   1   1   5    5    TYR   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   6    TYR   H     .   .   A   .   5    TYR   HB2   .   .   .   6    .   HN    .   .   .   .   .   5    .   HB*   .   .   rr_1bnx   1    
     40   1   OR   .   1   1   7    7    LEU   H     H   .   .   .   1   1   6    6    TYR   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   7    LEU   H     .   .   A   .   6    TYR   HB3   .   .   .   7    .   HN    .   .   .   .   .   6    .   HB*   .   .   rr_1bnx   1    
     40   2   OR   .   1   1   7    7    LEU   H     H   .   .   .   1   1   6    6    TYR   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   7    LEU   H     .   .   A   .   6    TYR   HB2   .   .   .   7    .   HN    .   .   .   .   .   6    .   HB*   .   .   rr_1bnx   1    
     41   1   OR   .   1   1   8    8    SER   H     H   .   .   .   1   1   7    7    LEU   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   8    SER   H     .   .   A   .   7    LEU   HB2   .   .   .   8    .   HN    .   .   .   .   .   7    .   HB*   .   .   rr_1bnx   1    
     41   2   OR   .   1   1   7    7    LEU   HB3   H   .   .   .   1   1   8    8    SER   H     H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   7    LEU   HB3   .   .   A   .   8    SER   H     .   .   .   7    .   HB*   .   .   .   .   .   8    .   HN    .   .   rr_1bnx   1    
     42   1   OR   .   1   1   9    9    ASP   H     H   .   .   .   1   1   8    8    SER   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   9    ASP   H     .   .   A   .   8    SER   HB2   .   .   .   9    .   HN    .   .   .   .   .   8    .   HB*   .   .   rr_1bnx   1    
     42   2   OR   .   1   1   9    9    ASP   H     H   .   .   .   1   1   8    8    SER   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   9    ASP   H     .   .   A   .   8    SER   HB3   .   .   .   9    .   HN    .   .   .   .   .   8    .   HB*   .   .   rr_1bnx   1    
     43   1   OR   .   1   1   10   10   ILE   H     H   .   .   .   1   1   9    9    ASP   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H     .   .   A   .   9    ASP   HB2   .   .   .   10   .   HN    .   .   .   .   .   9    .   HB*   .   .   rr_1bnx   1    
     43   2   OR   .   1   1   10   10   ILE   H     H   .   .   .   1   1   9    9    ASP   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H     .   .   A   .   9    ASP   HB3   .   .   .   10   .   HN    .   .   .   .   .   9    .   HB*   .   .   rr_1bnx   1    
     44   1   .    .   1   1   11   11   THR   H     H   .   .   .   1   1   10   10   ILE   HB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   11   THR   H     .   .   A   .   10   ILE   HB    .   .   .   11   .   HN    .   .   .   .   .   10   .   HB    .   .   rr_1bnx   1    
     45   1   .    .   1   1   12   12   ASP   H     H   .   .   .   1   1   11   11   THR   HB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   12   ASP   H     .   .   A   .   11   THR   HB    .   .   .   12   .   HN    .   .   .   .   .   11   .   HB    .   .   rr_1bnx   1    
     46   1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   12   12   ASP   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   12   ASP   HB2   .   .   .   13   .   HN    .   .   .   .   .   12   .   HB2   .   .   rr_1bnx   1    
     47   1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   12   12   ASP   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   12   ASP   HB3   .   .   .   13   .   HN    .   .   .   .   .   12   .   HB1   .   .   rr_1bnx   1    
     48   1   .    .   1   1   14   14   ILE   H     H   .   .   .   1   1   13   13   VAL   HB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   14   ILE   H     .   .   A   .   13   VAL   HB    .   .   .   14   .   HN    .   .   .   .   .   13   .   HB    .   .   rr_1bnx   1    
     49   1   .    .   1   1   15   15   PHE   H     H   .   .   .   1   1   14   14   ILE   HB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   15   PHE   H     .   .   A   .   14   ILE   HB    .   .   .   15   .   HN    .   .   .   .   .   14   .   HB    .   .   rr_1bnx   1    
     50   1   OR   .   1   1   16   16   ILE   H     H   .   .   .   1   1   15   15   PHE   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   16   ILE   H     .   .   A   .   15   PHE   HB3   .   .   .   16   .   HN    .   .   .   .   .   15   .   HB*   .   .   rr_1bnx   1    
     50   2   OR   .   1   1   15   15   PHE   HB2   H   .   .   .   1   1   16   16   ILE   H     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   15   PHE   HB2   .   .   A   .   16   ILE   H     .   .   .   15   .   HB*   .   .   .   .   .   16   .   HN    .   .   rr_1bnx   1    
     51   1   .    .   1   1   17   17   TYR   H     H   .   .   .   1   1   16   16   ILE   HB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   17   TYR   H     .   .   A   .   16   ILE   HB    .   .   .   17   .   HN    .   .   .   .   .   16   .   HB    .   .   rr_1bnx   1    
     52   1   OR   .   1   1   18   18   PHE   H     H   .   .   .   1   1   17   17   TYR   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   18   PHE   H     .   .   A   .   17   TYR   HB2   .   .   .   18   .   HN    .   .   .   .   .   17   .   HB*   .   .   rr_1bnx   1    
     52   2   OR   .   1   1   18   18   PHE   H     H   .   .   .   1   1   17   17   TYR   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   18   PHE   H     .   .   A   .   17   TYR   HB3   .   .   .   18   .   HN    .   .   .   .   .   17   .   HB*   .   .   rr_1bnx   1    
     53   1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   18   18   PHE   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   18   PHE   HB3   .   .   .   19   .   HN    .   .   .   .   .   18   .   HB1   .   .   rr_1bnx   1    
     54   1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   18   18   PHE   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   18   PHE   HB2   .   .   .   19   .   HN    .   .   .   .   .   18   .   HB2   .   .   rr_1bnx   1    
     55   1   .    .   1   1   20   20   ALA   H     H   .   .   .   1   1   19   19   ALA   MB    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   20   ALA   H     .   .   A   .   19   ALA   MB    .   .   .   20   .   HN    .   .   .   .   .   19   .   HB*   .   .   rr_1bnx   1    
     56   1   .    .   1   1   21   21   LEU   H     H   .   .   .   1   1   20   20   ALA   MB    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   21   LEU   H     .   .   A   .   20   ALA   MB    .   .   .   21   .   HN    .   .   .   .   .   20   .   HB*   .   .   rr_1bnx   1    
     57   1   OR   .   1   1   22   22   SER   H     H   .   .   .   1   1   21   21   LEU   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   22   SER   H     .   .   A   .   21   LEU   HB2   .   .   .   22   .   HN    .   .   .   .   .   21   .   HB*   .   .   rr_1bnx   1    
     57   2   OR   .   1   1   22   22   SER   H     H   .   .   .   1   1   21   21   LEU   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   22   SER   H     .   .   A   .   21   LEU   HB3   .   .   .   22   .   HN    .   .   .   .   .   21   .   HB*   .   .   rr_1bnx   1    
     58   1   .    .   1   1   24   24   ALA   H     H   .   .   .   1   1   23   23   PRO   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   24   ALA   H     .   .   A   .   23   PRO   HB3   .   .   .   24   .   HN    .   .   .   .   .   23   .   HB1   .   .   rr_1bnx   1    
     59   1   .    .   1   1   25   25   ILE   H     H   .   .   .   1   1   24   24   ALA   MB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   25   ILE   H     .   .   A   .   24   ALA   MB    .   .   .   25   .   HN    .   .   .   .   .   24   .   HB*   .   .   rr_1bnx   1    
     60   1   .    .   1   1   26   26   THR   H     H   .   .   .   1   1   25   25   ILE   HB    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   26   THR   H     .   .   A   .   25   ILE   HB    .   .   .   26   .   HN    .   .   .   .   .   25   .   HB    .   .   rr_1bnx   1    
     61   1   .    .   1   1   27   27   PHE   H     H   .   .   .   1   1   26   26   THR   HB    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   27   PHE   H     .   .   A   .   26   THR   HB    .   .   .   27   .   HN    .   .   .   .   .   26   .   HB    .   .   rr_1bnx   1    
     62   1   OR   .   1   1   32   32   GLY   H     H   .   .   .   1   1   31   31   LEU   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   32   GLY   H     .   .   A   .   31   LEU   HB2   .   .   .   32   .   HN    .   .   .   .   .   31   .   HB*   .   .   rr_1bnx   1    
     62   2   OR   .   1   1   32   32   GLY   H     H   .   .   .   1   1   31   31   LEU   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   32   GLY   H     .   .   A   .   31   LEU   HB3   .   .   .   32   .   HN    .   .   .   .   .   31   .   HB*   .   .   rr_1bnx   1    
     63   1   OR   .   1   1   34   34   LYS   H     H   .   .   .   1   1   33   33   GLU   HB2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H     .   .   A   .   33   GLU   HB2   .   .   .   34   .   HN    .   .   .   .   .   33   .   HB*   .   .   rr_1bnx   1    
     63   2   OR   .   1   1   34   34   LYS   H     H   .   .   .   1   1   33   33   GLU   HB3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H     .   .   A   .   33   GLU   HB3   .   .   .   34   .   HN    .   .   .   .   .   33   .   HB*   .   .   rr_1bnx   1    
     64   1   OR   .   1   1   3    3    TYR   HA    H   .   .   .   1   1   4    4    PRO   HD3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   3    TYR   HA    .   .   A   .   4    PRO   HD3   .   .   .   3    .   HA    .   .   .   .   .   4    .   HD*   .   .   rr_1bnx   1    
     64   2   OR   .   1   1   3    3    TYR   HA    H   .   .   .   1   1   4    4    PRO   HD2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   3    TYR   HA    .   .   A   .   4    PRO   HD2   .   .   .   3    .   HA    .   .   .   .   .   4    .   HD*   .   .   rr_1bnx   1    
     65   1   OR   .   1   1   3    3    TYR   H     H   .   .   .   1   1   4    4    PRO   HD3   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H     .   .   A   .   4    PRO   HD3   .   .   .   3    .   HN    .   .   .   .   .   4    .   HD*   .   .   rr_1bnx   1    
     65   2   OR   .   1   1   3    3    TYR   H     H   .   .   .   1   1   4    4    PRO   HD2   H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H     .   .   A   .   4    PRO   HD2   .   .   .   3    .   HN    .   .   .   .   .   4    .   HD*   .   .   rr_1bnx   1    

   stop_

   loop_
      _Gen_dist_constraint_comment_org.ID
      _Gen_dist_constraint_comment_org.Comment_text
      _Gen_dist_constraint_comment_org.Comment_begin_line
      _Gen_dist_constraint_comment_org.Comment_begin_column
      _Gen_dist_constraint_comment_org.Comment_end_line
      _Gen_dist_constraint_comment_org.Comment_end_column
      _Gen_dist_constraint_comment_org.Entry_ID
      _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID

     1   
;
/mtgraf/usr/people/chambers/xplor31/xplor31/ovd1r/refshx_noe.tbl
HN(i)-HN(i+1)
;
1    1   2    81   rr_1bnx   1    
     2   HA(i)-HN(i+1)                                                                     22   1   22   81   rr_1bnx   1    
     3   HB(i)-HN(i+1)                                                                     40   1   40   81   rr_1bnx   1    
     4   'misc pro'                                                                        68   1   68   81   rr_1bnx   1    

   stop_

   loop_
      _Gen_dist_constraint_conv_err.ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
      _Gen_dist_constraint_conv_err.Parse_file_constraint_ID
      _Gen_dist_constraint_conv_err.Conv_error_type
      _Gen_dist_constraint_conv_err.Conv_error_note
      _Gen_dist_constraint_conv_err.Entry_ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID

     1   5   66   1   "Not handling restraint 66, item 1, resonance(s) ' .24.HD*' (nmrStar names) not linked"                             rr_1bnx   1    
     2   5   67   1   "Not handling restraint 67, item 1, resonance(s) ' .24.HD*' (nmrStar names),' .23.HN' (nmrStar names) not linked"   rr_1bnx   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_7
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_7
   _Gen_dist_constraint_list.Entry_ID            rr_1bnx
   _Gen_dist_constraint_list.ID                  2
   _Gen_dist_constraint_list.Constraint_type     NOE
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            7

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_1bnx   2    

   stop_

   loop_
      _Gen_dist_constraint.ID
      _Gen_dist_constraint.Member_ID
      _Gen_dist_constraint.Member_logic_code
      _Gen_dist_constraint.Assembly_atom_ID_1
      _Gen_dist_constraint.Entity_assembly_ID_1
      _Gen_dist_constraint.Entity_ID_1
      _Gen_dist_constraint.Comp_index_ID_1
      _Gen_dist_constraint.Seq_ID_1
      _Gen_dist_constraint.Comp_ID_1
      _Gen_dist_constraint.Atom_ID_1
      _Gen_dist_constraint.Atom_type_1
      _Gen_dist_constraint.Atom_isotope_number_1
      _Gen_dist_constraint.Resonance_ID_1
      _Gen_dist_constraint.Assembly_atom_ID_2
      _Gen_dist_constraint.Entity_assembly_ID_2
      _Gen_dist_constraint.Entity_ID_2
      _Gen_dist_constraint.Comp_index_ID_2
      _Gen_dist_constraint.Seq_ID_2
      _Gen_dist_constraint.Comp_ID_2
      _Gen_dist_constraint.Atom_ID_2
      _Gen_dist_constraint.Atom_type_2
      _Gen_dist_constraint.Atom_isotope_number_2
      _Gen_dist_constraint.Resonance_ID_2
      _Gen_dist_constraint.Intensity_val
      _Gen_dist_constraint.Intensity_lower_val_err
      _Gen_dist_constraint.Intensity_upper_val_err
      _Gen_dist_constraint.Distance_val
      _Gen_dist_constraint.Distance_lower_bound_val
      _Gen_dist_constraint.Distance_upper_bound_val
      _Gen_dist_constraint.Contribution_fractional_val
      _Gen_dist_constraint.Spectral_peak_ID
      _Gen_dist_constraint.Spectral_peak_list_ID
      _Gen_dist_constraint.PDB_record_ID_1
      _Gen_dist_constraint.PDB_model_num_1
      _Gen_dist_constraint.PDB_strand_ID_1
      _Gen_dist_constraint.PDB_ins_code_1
      _Gen_dist_constraint.PDB_residue_no_1
      _Gen_dist_constraint.PDB_residue_name_1
      _Gen_dist_constraint.PDB_atom_name_1
      _Gen_dist_constraint.PDB_record_ID_2
      _Gen_dist_constraint.PDB_model_num_2
      _Gen_dist_constraint.PDB_strand_ID_2
      _Gen_dist_constraint.PDB_ins_code_2
      _Gen_dist_constraint.PDB_residue_no_2
      _Gen_dist_constraint.PDB_residue_name_2
      _Gen_dist_constraint.PDB_atom_name_2
      _Gen_dist_constraint.Auth_entity_assembly_ID_1
      _Gen_dist_constraint.Auth_asym_ID_1
      _Gen_dist_constraint.Auth_chain_ID_1
      _Gen_dist_constraint.Auth_seq_ID_1
      _Gen_dist_constraint.Auth_comp_ID_1
      _Gen_dist_constraint.Auth_atom_ID_1
      _Gen_dist_constraint.Auth_alt_ID_1
      _Gen_dist_constraint.Auth_atom_name_1
      _Gen_dist_constraint.Auth_entity_assembly_ID_2
      _Gen_dist_constraint.Auth_asym_ID_2
      _Gen_dist_constraint.Auth_chain_ID_2
      _Gen_dist_constraint.Auth_seq_ID_2
      _Gen_dist_constraint.Auth_comp_ID_2
      _Gen_dist_constraint.Auth_atom_ID_2
      _Gen_dist_constraint.Auth_alt_ID_2
      _Gen_dist_constraint.Auth_atom_name_2
      _Gen_dist_constraint.Entry_ID
      _Gen_dist_constraint.Gen_dist_constraint_list_ID

     1    1   .    .   1   1   6    6    TYR   H     H   .   .   .   1   1   3    3    TYR   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   6    TYR   H     .   .   A   .   3    TYR   HA    .   .   .   6    .   HN    .   .   .   .   .   3    .   HA    .   .   rr_1bnx   2    
     2    1   .    .   1   1   6    6    TYR   HA    H   .   .   .   1   1   9    9    ASP   H     H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   6    TYR   HA    .   .   A   .   9    ASP   H     .   .   .   6    .   HA    .   .   .   .   .   9    .   HN    .   .   rr_1bnx   2    
     3    1   .    .   1   1   10   10   ILE   H     H   .   .   .   1   1   7    7    LEU   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H     .   .   A   .   7    LEU   HA    .   .   .   10   .   HN    .   .   .   .   .   7    .   HA    .   .   rr_1bnx   2    
     4    1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   10   10   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   10   ILE   HA    .   .   .   13   .   HN    .   .   .   .   .   10   .   HA    .   .   rr_1bnx   2    
     5    1   .    .   1   1   15   15   PHE   H     H   .   .   .   1   1   12   12   ASP   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   15   PHE   H     .   .   A   .   12   ASP   HA    .   .   .   15   .   HN    .   .   .   .   .   12   .   HA    .   .   rr_1bnx   2    
     6    1   .    .   1   1   17   17   TYR   H     H   .   .   .   1   1   14   14   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   17   TYR   H     .   .   A   .   14   ILE   HA    .   .   .   17   .   HN    .   .   .   .   .   14   .   HA    .   .   rr_1bnx   2    
     7    1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   16   16   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   16   ILE   HA    .   .   .   19   .   HN    .   .   .   .   .   16   .   HA    .   .   rr_1bnx   2    
     8    1   .    .   1   1   21   21   LEU   H     H   .   .   .   1   1   18   18   PHE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   21   LEU   H     .   .   A   .   18   PHE   HA    .   .   .   21   .   HN    .   .   .   .   .   18   .   HA    .   .   rr_1bnx   2    
     9    1   .    .   1   1   24   24   ALA   H     H   .   .   .   1   1   21   21   LEU   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   24   ALA   H     .   .   A   .   21   LEU   HA    .   .   .   24   .   HN    .   .   .   .   .   21   .   HA    .   .   rr_1bnx   2    
     10   1   .    .   1   1   12   12   ASP   H     H   .   .   .   1   1   8    8    SER   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   12   ASP   H     .   .   A   .   8    SER   HA    .   .   .   12   .   HN    .   .   .   .   .   8    .   HA    .   .   rr_1bnx   2    
     11   1   .    .   1   1   13   13   VAL   H     H   .   .   .   1   1   9    9    ASP   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   H     .   .   A   .   9    ASP   HA    .   .   .   13   .   HN    .   .   .   .   .   9    .   HA    .   .   rr_1bnx   2    
     12   1   .    .   1   1   17   17   TYR   H     H   .   .   .   1   1   13   13   VAL   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   17   TYR   H     .   .   A   .   13   VAL   HA    .   .   .   17   .   HN    .   .   .   .   .   13   .   HA    .   .   rr_1bnx   2    
     13   1   .    .   1   1   18   18   PHE   H     H   .   .   .   1   1   14   14   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   18   PHE   H     .   .   A   .   14   ILE   HA    .   .   .   18   .   HN    .   .   .   .   .   14   .   HA    .   .   rr_1bnx   2    
     14   1   .    .   1   1   19   19   ALA   H     H   .   .   .   1   1   15   15   PHE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   19   ALA   H     .   .   A   .   15   PHE   HA    .   .   .   19   .   HN    .   .   .   .   .   15   .   HA    .   .   rr_1bnx   2    
     15   1   .    .   1   1   20   20   ALA   H     H   .   .   .   1   1   16   16   ILE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   20   ALA   H     .   .   A   .   16   ILE   HA    .   .   .   20   .   HN    .   .   .   .   .   16   .   HA    .   .   rr_1bnx   2    
     16   1   .    .   1   1   22   22   SER   H     H   .   .   .   1   1   18   18   PHE   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   22   SER   H     .   .   A   .   18   PHE   HA    .   .   .   22   .   HN    .   .   .   .   .   18   .   HA    .   .   rr_1bnx   2    
     17   1   OR   .   1   1   3    3    TYR   HA    H   .   .   .   1   1   6    6    TYR   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   3    TYR   HA    .   .   A   .   6    TYR   HB3   .   .   .   3    .   HA    .   .   .   .   .   6    .   HB*   .   .   rr_1bnx   2    
     17   2   OR   .   1   1   6    6    TYR   HB2   H   .   .   .   1   1   3    3    TYR   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   6    TYR   HB2   .   .   A   .   3    TYR   HA    .   .   .   6    .   HB*   .   .   .   .   .   3    .   HA    .   .   rr_1bnx   2    
     18   1   OR   .   1   1   6    6    TYR   HA    H   .   .   .   1   1   9    9    ASP   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   6    TYR   HA    .   .   A   .   9    ASP   HB2   .   .   .   6    .   HA    .   .   .   .   .   9    .   HB*   .   .   rr_1bnx   2    
     18   2   OR   .   1   1   6    6    TYR   HA    H   .   .   .   1   1   9    9    ASP   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   6    TYR   HA    .   .   A   .   9    ASP   HB3   .   .   .   6    .   HA    .   .   .   .   .   9    .   HB*   .   .   rr_1bnx   2    
     19   1   .    .   1   1   10   10   ILE   HB    H   .   .   .   1   1   7    7    LEU   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   10   ILE   HB    .   .   A   .   7    LEU   HA    .   .   .   10   .   HB    .   .   .   .   .   7    .   HA    .   .   rr_1bnx   2    
     20   1   .    .   1   1   13   13   VAL   HB    H   .   .   .   1   1   10   10   ILE   HA    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   13   VAL   HB    .   .   A   .   10   ILE   HA    .   .   .   13   .   HB    .   .   .   .   .   10   .   HA    .   .   rr_1bnx   2    
     21   1   .    .   1   1   14   14   ILE   HB    H   .   .   .   1   1   11   11   THR   HA    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   HB    .   .   A   .   11   THR   HA    .   .   .   14   .   HB    .   .   .   .   .   11   .   HA    .   .   rr_1bnx   2    
     22   1   OR   .   1   1   12   12   ASP   HA    H   .   .   .   1   1   15   15   PHE   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   12   ASP   HA    .   .   A   .   15   PHE   HB3   .   .   .   12   .   HA    .   .   .   .   .   15   .   HB*   .   .   rr_1bnx   2    
     22   2   OR   .   1   1   12   12   ASP   HA    H   .   .   .   1   1   15   15   PHE   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   12   ASP   HA    .   .   A   .   15   PHE   HB2   .   .   .   12   .   HA    .   .   .   .   .   15   .   HB*   .   .   rr_1bnx   2    
     23   1   OR   .   1   1   14   14   ILE   HA    H   .   .   .   1   1   17   17   TYR   HB2   H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   HA    .   .   A   .   17   TYR   HB2   .   .   .   14   .   HA    .   .   .   .   .   17   .   HB*   .   .   rr_1bnx   2    
     23   2   OR   .   1   1   14   14   ILE   HA    H   .   .   .   1   1   17   17   TYR   HB3   H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   HA    .   .   A   .   17   TYR   HB3   .   .   .   14   .   HA    .   .   .   .   .   17   .   HB*   .   .   rr_1bnx   2    
     24   1   .    .   1   1   16   16   ILE   HA    H   .   .   .   1   1   19   19   ALA   MB    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   16   ILE   HA    .   .   A   .   19   ALA   MB    .   .   .   16   .   HA    .   .   .   .   .   19   .   HB*   .   .   rr_1bnx   2    
     25   1   .    .   1   1   20   20   ALA   MB    H   .   .   .   1   1   17   17   TYR   HA    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   20   ALA   MB    .   .   A   .   17   TYR   HA    .   .   .   20   .   HB*   .   .   .   .   .   17   .   HA    .   .   rr_1bnx   2    
     26   1   OR   .   1   1   18   18   PHE   HA    H   .   .   .   1   1   21   21   LEU   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   18   PHE   HA    .   .   A   .   21   LEU   HB2   .   .   .   18   .   HA    .   .   .   .   .   21   .   HB*   .   .   rr_1bnx   2    
     26   2   OR   .   1   1   18   18   PHE   HA    H   .   .   .   1   1   21   21   LEU   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   18   PHE   HA    .   .   A   .   21   LEU   HB3   .   .   .   18   .   HA    .   .   .   .   .   21   .   HB*   .   .   rr_1bnx   2    
     27   1   .    .   1   1   21   21   LEU   HA    H   .   .   .   1   1   24   24   ALA   MB    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   21   LEU   HA    .   .   A   .   24   ALA   MB    .   .   .   21   .   HA    .   .   .   .   .   24   .   HB*   .   .   rr_1bnx   2    
     28   1   .    .   1   1   25   25   ILE   HB    H   .   .   .   1   1   22   22   SER   HA    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   25   ILE   HB    .   .   A   .   22   SER   HA    .   .   .   25   .   HB    .   .   .   .   .   22   .   HA    .   .   rr_1bnx   2    
     29   1   OR   .   1   1   24   24   ALA   HA    H   .   .   .   1   1   27   27   PHE   HB2   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   24   ALA   HA    .   .   A   .   27   PHE   HB2   .   .   .   24   .   HA    .   .   .   .   .   27   .   HB*   .   .   rr_1bnx   2    
     29   2   OR   .   1   1   24   24   ALA   HA    H   .   .   .   1   1   27   27   PHE   HB3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   24   ALA   HA    .   .   A   .   27   PHE   HB3   .   .   .   24   .   HA    .   .   .   .   .   27   .   HB*   .   .   rr_1bnx   2    
     30   1   OR   .   1   1   3    3    TYR   QD    H   .   .   .   1   1   4    4    PRO   HD3   H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   3    TYR   QD    .   .   A   .   4    PRO   HD3   .   .   .   3    .   HD*   .   .   .   .   .   4    .   HD*   .   .   rr_1bnx   2    
     30   2   OR   .   1   1   4    4    PRO   HD2   H   .   .   .   1   1   3    3    TYR   QD    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   4    PRO   HD2   .   .   A   .   3    TYR   QD    .   .   .   4    .   HD*   .   .   .   .   .   3    .   HD*   .   .   rr_1bnx   2    

   stop_

   loop_
      _Gen_dist_constraint_comment_org.ID
      _Gen_dist_constraint_comment_org.Comment_text
      _Gen_dist_constraint_comment_org.Comment_begin_line
      _Gen_dist_constraint_comment_org.Comment_begin_column
      _Gen_dist_constraint_comment_org.Comment_end_line
      _Gen_dist_constraint_comment_org.Comment_end_column
      _Gen_dist_constraint_comment_org.Entry_ID
      _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID

     1   HA(i)-HN(i+3)   1    1   1    81   rr_1bnx   2    
     2   HA(i)-HN(i+4)   11   1   11   81   rr_1bnx   2    
     3   HA(i)-HB(i+3)   19   1   19   81   rr_1bnx   2    
     4   misc.           33   1   33   81   rr_1bnx   2    

   stop_

save_

save_CNS/XPLOR_distance_constraints_9
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_9
   _Gen_dist_constraint_list.Entry_ID            rr_1bnx
   _Gen_dist_constraint_list.ID                  3
   _Gen_dist_constraint_list.Constraint_type     NOE
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            9

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_1bnx   3    

   stop_

   loop_
      _Gen_dist_constraint.ID
      _Gen_dist_constraint.Member_ID
      _Gen_dist_constraint.Member_logic_code
      _Gen_dist_constraint.Assembly_atom_ID_1
      _Gen_dist_constraint.Entity_assembly_ID_1
      _Gen_dist_constraint.Entity_ID_1
      _Gen_dist_constraint.Comp_index_ID_1
      _Gen_dist_constraint.Seq_ID_1
      _Gen_dist_constraint.Comp_ID_1
      _Gen_dist_constraint.Atom_ID_1
      _Gen_dist_constraint.Atom_type_1
      _Gen_dist_constraint.Atom_isotope_number_1
      _Gen_dist_constraint.Resonance_ID_1
      _Gen_dist_constraint.Assembly_atom_ID_2
      _Gen_dist_constraint.Entity_assembly_ID_2
      _Gen_dist_constraint.Entity_ID_2
      _Gen_dist_constraint.Comp_index_ID_2
      _Gen_dist_constraint.Seq_ID_2
      _Gen_dist_constraint.Comp_ID_2
      _Gen_dist_constraint.Atom_ID_2
      _Gen_dist_constraint.Atom_type_2
      _Gen_dist_constraint.Atom_isotope_number_2
      _Gen_dist_constraint.Resonance_ID_2
      _Gen_dist_constraint.Intensity_val
      _Gen_dist_constraint.Intensity_lower_val_err
      _Gen_dist_constraint.Intensity_upper_val_err
      _Gen_dist_constraint.Distance_val
      _Gen_dist_constraint.Distance_lower_bound_val
      _Gen_dist_constraint.Distance_upper_bound_val
      _Gen_dist_constraint.Contribution_fractional_val
      _Gen_dist_constraint.Spectral_peak_ID
      _Gen_dist_constraint.Spectral_peak_list_ID
      _Gen_dist_constraint.PDB_record_ID_1
      _Gen_dist_constraint.PDB_model_num_1
      _Gen_dist_constraint.PDB_strand_ID_1
      _Gen_dist_constraint.PDB_ins_code_1
      _Gen_dist_constraint.PDB_residue_no_1
      _Gen_dist_constraint.PDB_residue_name_1
      _Gen_dist_constraint.PDB_atom_name_1
      _Gen_dist_constraint.PDB_record_ID_2
      _Gen_dist_constraint.PDB_model_num_2
      _Gen_dist_constraint.PDB_strand_ID_2
      _Gen_dist_constraint.PDB_ins_code_2
      _Gen_dist_constraint.PDB_residue_no_2
      _Gen_dist_constraint.PDB_residue_name_2
      _Gen_dist_constraint.PDB_atom_name_2
      _Gen_dist_constraint.Auth_entity_assembly_ID_1
      _Gen_dist_constraint.Auth_asym_ID_1
      _Gen_dist_constraint.Auth_chain_ID_1
      _Gen_dist_constraint.Auth_seq_ID_1
      _Gen_dist_constraint.Auth_comp_ID_1
      _Gen_dist_constraint.Auth_atom_ID_1
      _Gen_dist_constraint.Auth_alt_ID_1
      _Gen_dist_constraint.Auth_atom_name_1
      _Gen_dist_constraint.Auth_entity_assembly_ID_2
      _Gen_dist_constraint.Auth_asym_ID_2
      _Gen_dist_constraint.Auth_chain_ID_2
      _Gen_dist_constraint.Auth_seq_ID_2
      _Gen_dist_constraint.Auth_comp_ID_2
      _Gen_dist_constraint.Auth_atom_ID_2
      _Gen_dist_constraint.Auth_alt_ID_2
      _Gen_dist_constraint.Auth_atom_name_2
      _Gen_dist_constraint.Entry_ID
      _Gen_dist_constraint.Gen_dist_constraint_list_ID

     1     1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   2    2    ARG   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   2    ARG   HA     .   .   .   2    .   HN     .   .   .   .   .   2    .   HA     .   .   rr_1bnx   3    
     2     1   .    .   1   1   3    3    TYR   H      H   .   .   .   1   1   3    3    TYR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   3    TYR   H      .   .   A   .   3    TYR   HA     .   .   .   3    .   HN     .   .   .   .   .   3    .   HA     .   .   rr_1bnx   3    
     3     1   .    .   1   1   5    5    TYR   H      H   .   .   .   1   1   5    5    TYR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   5    TYR   H      .   .   A   .   5    TYR   HA     .   .   .   5    .   HN     .   .   .   .   .   5    .   HA     .   .   rr_1bnx   3    
     4     1   .    .   1   1   6    6    TYR   H      H   .   .   .   1   1   6    6    TYR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   6    TYR   H      .   .   A   .   6    TYR   HA     .   .   .   6    .   HN     .   .   .   .   .   6    .   HA     .   .   rr_1bnx   3    
     5     1   .    .   1   1   7    7    LEU   H      H   .   .   .   1   1   7    7    LEU   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   7    LEU   H      .   .   A   .   7    LEU   HA     .   .   .   7    .   HN     .   .   .   .   .   7    .   HA     .   .   rr_1bnx   3    
     6     1   .    .   1   1   8    8    SER   HA     H   .   .   .   1   1   8    8    SER   H      H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   8    SER   HA     .   .   A   .   8    SER   H      .   .   .   8    .   HA     .   .   .   .   .   8    .   HN     .   .   rr_1bnx   3    
     7     1   .    .   1   1   9    9    ASP   H      H   .   .   .   1   1   9    9    ASP   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   9    ASP   H      .   .   A   .   9    ASP   HA     .   .   .   9    .   HN     .   .   .   .   .   9    .   HA     .   .   rr_1bnx   3    
     8     1   .    .   1   1   10   10   ILE   H      H   .   .   .   1   1   10   10   ILE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   10   ILE   H      .   .   A   .   10   ILE   HA     .   .   .   10   .   HN     .   .   .   .   .   10   .   HA     .   .   rr_1bnx   3    
     9     1   .    .   1   1   11   11   THR   H      H   .   .   .   1   1   11   11   THR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   11   THR   H      .   .   A   .   11   THR   HA     .   .   .   11   .   HN     .   .   .   .   .   11   .   HA     .   .   rr_1bnx   3    
     10    1   .    .   1   1   12   12   ASP   H      H   .   .   .   1   1   12   12   ASP   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   12   ASP   H      .   .   A   .   12   ASP   HA     .   .   .   12   .   HN     .   .   .   .   .   12   .   HA     .   .   rr_1bnx   3    
     11    1   .    .   1   1   13   13   VAL   H      H   .   .   .   1   1   13   13   VAL   HA     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   13   VAL   H      .   .   A   .   13   VAL   HA     .   .   .   13   .   HN     .   .   .   .   .   13   .   HA     .   .   rr_1bnx   3    
     12    1   .    .   1   1   14   14   ILE   H      H   .   .   .   1   1   14   14   ILE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   H      .   .   A   .   14   ILE   HA     .   .   .   14   .   HN     .   .   .   .   .   14   .   HA     .   .   rr_1bnx   3    
     13    1   .    .   1   1   15   15   PHE   H      H   .   .   .   1   1   15   15   PHE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   15   PHE   H      .   .   A   .   15   PHE   HA     .   .   .   15   .   HN     .   .   .   .   .   15   .   HA     .   .   rr_1bnx   3    
     14    1   .    .   1   1   16   16   ILE   HA     H   .   .   .   1   1   16   16   ILE   H      H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   16   ILE   HA     .   .   A   .   16   ILE   H      .   .   .   16   .   HA     .   .   .   .   .   16   .   HN     .   .   rr_1bnx   3    
     15    1   .    .   1   1   17   17   TYR   H      H   .   .   .   1   1   17   17   TYR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   17   TYR   H      .   .   A   .   17   TYR   HA     .   .   .   17   .   HN     .   .   .   .   .   17   .   HA     .   .   rr_1bnx   3    
     16    1   .    .   1   1   18   18   PHE   H      H   .   .   .   1   1   18   18   PHE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   H      .   .   A   .   18   PHE   HA     .   .   .   18   .   HN     .   .   .   .   .   18   .   HA     .   .   rr_1bnx   3    
     17    1   .    .   1   1   19   19   ALA   H      H   .   .   .   1   1   19   19   ALA   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   19   ALA   H      .   .   A   .   19   ALA   HA     .   .   .   19   .   HN     .   .   .   .   .   19   .   HA     .   .   rr_1bnx   3    
     18    1   .    .   1   1   20   20   ALA   H      H   .   .   .   1   1   20   20   ALA   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   20   ALA   H      .   .   A   .   20   ALA   HA     .   .   .   20   .   HN     .   .   .   .   .   20   .   HA     .   .   rr_1bnx   3    
     19    1   .    .   1   1   21   21   LEU   H      H   .   .   .   1   1   21   21   LEU   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   21   LEU   H      .   .   A   .   21   LEU   HA     .   .   .   21   .   HN     .   .   .   .   .   21   .   HA     .   .   rr_1bnx   3    
     20    1   .    .   1   1   22   22   SER   H      H   .   .   .   1   1   22   22   SER   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   22   SER   H      .   .   A   .   22   SER   HA     .   .   .   22   .   HN     .   .   .   .   .   22   .   HA     .   .   rr_1bnx   3    
     21    1   .    .   1   1   24   24   ALA   H      H   .   .   .   1   1   24   24   ALA   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   24   ALA   H      .   .   A   .   24   ALA   HA     .   .   .   24   .   HN     .   .   .   .   .   24   .   HA     .   .   rr_1bnx   3    
     22    1   .    .   1   1   25   25   ILE   H      H   .   .   .   1   1   25   25   ILE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   25   ILE   H      .   .   A   .   25   ILE   HA     .   .   .   25   .   HN     .   .   .   .   .   25   .   HA     .   .   rr_1bnx   3    
     23    1   .    .   1   1   26   26   THR   H      H   .   .   .   1   1   26   26   THR   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   26   THR   H      .   .   A   .   26   THR   HA     .   .   .   26   .   HN     .   .   .   .   .   26   .   HA     .   .   rr_1bnx   3    
     24    1   .    .   1   1   27   27   PHE   H      H   .   .   .   1   1   27   27   PHE   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   27   PHE   H      .   .   A   .   27   PHE   HA     .   .   .   27   .   HN     .   .   .   .   .   27   .   HA     .   .   rr_1bnx   3    
     25    1   .    .   1   1   28   28   GLY   H      H   .   .   .   1   1   28   28   GLY   HA3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   28   GLY   H      .   .   A   .   28   GLY   HA3    .   .   .   28   .   HN     .   .   .   .   .   28   .   HA1    .   .   rr_1bnx   3    
     26    1   .    .   1   1   28   28   GLY   H      H   .   .   .   1   1   28   28   GLY   HA2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   28   GLY   H      .   .   A   .   28   GLY   HA2    .   .   .   28   .   HN     .   .   .   .   .   28   .   HA2    .   .   rr_1bnx   3    
     27    1   .    .   1   1   29   29   GLY   H      H   .   .   .   1   1   29   29   GLY   HA3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   29   GLY   H      .   .   A   .   29   GLY   HA3    .   .   .   29   .   HN     .   .   .   .   .   29   .   HA1    .   .   rr_1bnx   3    
     28    1   .    .   1   1   29   29   GLY   H      H   .   .   .   1   1   29   29   GLY   HA2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   29   GLY   H      .   .   A   .   29   GLY   HA2    .   .   .   29   .   HN     .   .   .   .   .   29   .   HA2    .   .   rr_1bnx   3    
     29    1   .    .   1   1   30   30   LEU   H      H   .   .   .   1   1   30   30   LEU   HA     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   30   LEU   H      .   .   A   .   30   LEU   HA     .   .   .   30   .   HN     .   .   .   .   .   30   .   HA     .   .   rr_1bnx   3    
     30    1   .    .   1   1   31   31   LEU   H      H   .   .   .   1   1   31   31   LEU   HA     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   31   LEU   H      .   .   A   .   31   LEU   HA     .   .   .   31   .   HN     .   .   .   .   .   31   .   HA     .   .   rr_1bnx   3    
     31    1   .    .   1   1   33   33   GLU   H      H   .   .   .   1   1   33   33   GLU   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   33   GLU   H      .   .   A   .   33   GLU   HA     .   .   .   33   .   HN     .   .   .   .   .   33   .   HA     .   .   rr_1bnx   3    
     32    1   .    .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HA     .   .   .   34   .   HN     .   .   .   .   .   34   .   HA     .   .   rr_1bnx   3    
     33    1   OR   .   1   1   3    3    TYR   H      H   .   .   .   1   1   3    3    TYR   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H      .   .   A   .   3    TYR   HB2    .   .   .   3    .   HN     .   .   .   .   .   3    .   HB*    .   .   rr_1bnx   3    
     33    2   OR   .   1   1   3    3    TYR   H      H   .   .   .   1   1   3    3    TYR   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   3    TYR   H      .   .   A   .   3    TYR   HB3    .   .   .   3    .   HN     .   .   .   .   .   3    .   HB*    .   .   rr_1bnx   3    
     34    1   .    .   1   1   5    5    TYR   H      H   .   .   .   1   1   5    5    TYR   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   5    TYR   H      .   .   A   .   5    TYR   HB3    .   .   .   5    .   HN     .   .   .   .   .   5    .   HB1    .   .   rr_1bnx   3    
     35    1   .    .   1   1   5    5    TYR   H      H   .   .   .   1   1   5    5    TYR   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   5    TYR   H      .   .   A   .   5    TYR   HB2    .   .   .   5    .   HN     .   .   .   .   .   5    .   HB2    .   .   rr_1bnx   3    
     36    1   .    .   1   1   6    6    TYR   H      H   .   .   .   1   1   6    6    TYR   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   6    TYR   H      .   .   A   .   6    TYR   HB3    .   .   .   6    .   HN     .   .   .   .   .   6    .   HB1    .   .   rr_1bnx   3    
     37    1   .    .   1   1   6    6    TYR   H      H   .   .   .   1   1   6    6    TYR   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   6    TYR   H      .   .   A   .   6    TYR   HB2    .   .   .   6    .   HN     .   .   .   .   .   6    .   HB2    .   .   rr_1bnx   3    
     38    1   .    .   1   1   10   10   ILE   H      H   .   .   .   1   1   10   10   ILE   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   10   ILE   H      .   .   A   .   10   ILE   HB     .   .   .   10   .   HN     .   .   .   .   .   10   .   HB     .   .   rr_1bnx   3    
     39    1   .    .   1   1   11   11   THR   H      H   .   .   .   1   1   11   11   THR   HB     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   11   THR   H      .   .   A   .   11   THR   HB     .   .   .   11   .   HN     .   .   .   .   .   11   .   HB     .   .   rr_1bnx   3    
     40    1   .    .   1   1   12   12   ASP   H      H   .   .   .   1   1   12   12   ASP   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   12   ASP   H      .   .   A   .   12   ASP   HB3    .   .   .   12   .   HN     .   .   .   .   .   12   .   HB1    .   .   rr_1bnx   3    
     41    1   .    .   1   1   12   12   ASP   H      H   .   .   .   1   1   12   12   ASP   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   12   ASP   H      .   .   A   .   12   ASP   HB2    .   .   .   12   .   HN     .   .   .   .   .   12   .   HB2    .   .   rr_1bnx   3    
     42    1   .    .   1   1   13   13   VAL   H      H   .   .   .   1   1   13   13   VAL   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   13   VAL   H      .   .   A   .   13   VAL   HB     .   .   .   13   .   HN     .   .   .   .   .   13   .   HB     .   .   rr_1bnx   3    
     43    1   .    .   1   1   14   14   ILE   H      H   .   .   .   1   1   14   14   ILE   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   14   ILE   H      .   .   A   .   14   ILE   HB     .   .   .   14   .   HN     .   .   .   .   .   14   .   HB     .   .   rr_1bnx   3    
     44    1   .    .   1   1   15   15   PHE   H      H   .   .   .   1   1   15   15   PHE   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   15   PHE   H      .   .   A   .   15   PHE   HB3    .   .   .   15   .   HN     .   .   .   .   .   15   .   HB1    .   .   rr_1bnx   3    
     45    1   .    .   1   1   15   15   PHE   H      H   .   .   .   1   1   15   15   PHE   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   15   PHE   H      .   .   A   .   15   PHE   HB2    .   .   .   15   .   HN     .   .   .   .   .   15   .   HB2    .   .   rr_1bnx   3    
     46    1   .    .   1   1   16   16   ILE   H      H   .   .   .   1   1   16   16   ILE   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   16   ILE   H      .   .   A   .   16   ILE   HB     .   .   .   16   .   HN     .   .   .   .   .   16   .   HB     .   .   rr_1bnx   3    
     47    1   OR   .   1   1   17   17   TYR   H      H   .   .   .   1   1   17   17   TYR   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   17   TYR   H      .   .   A   .   17   TYR   HB2    .   .   .   17   .   HN     .   .   .   .   .   17   .   HB*    .   .   rr_1bnx   3    
     47    2   OR   .   1   1   17   17   TYR   H      H   .   .   .   1   1   17   17   TYR   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   17   TYR   H      .   .   A   .   17   TYR   HB3    .   .   .   17   .   HN     .   .   .   .   .   17   .   HB*    .   .   rr_1bnx   3    
     48    1   OR   .   1   1   18   18   PHE   H      H   .   .   .   1   1   18   18   PHE   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   H      .   .   A   .   18   PHE   HB3    .   .   .   18   .   HN     .   .   .   .   .   18   .   HB*    .   .   rr_1bnx   3    
     48    2   OR   .   1   1   18   18   PHE   H      H   .   .   .   1   1   18   18   PHE   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   H      .   .   A   .   18   PHE   HB2    .   .   .   18   .   HN     .   .   .   .   .   18   .   HB*    .   .   rr_1bnx   3    
     49    1   .    .   1   1   19   19   ALA   H      H   .   .   .   1   1   19   19   ALA   MB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   19   ALA   H      .   .   A   .   19   ALA   MB     .   .   .   19   .   HN     .   .   .   .   .   19   .   HB*    .   .   rr_1bnx   3    
     50    1   .    .   1   1   20   20   ALA   H      H   .   .   .   1   1   20   20   ALA   MB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   20   ALA   H      .   .   A   .   20   ALA   MB     .   .   .   20   .   HN     .   .   .   .   .   20   .   HB*    .   .   rr_1bnx   3    
     51    1   OR   .   1   1   21   21   LEU   H      H   .   .   .   1   1   21   21   LEU   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   21   LEU   H      .   .   A   .   21   LEU   HB2    .   .   .   21   .   HN     .   .   .   .   .   21   .   HB*    .   .   rr_1bnx   3    
     51    2   OR   .   1   1   21   21   LEU   H      H   .   .   .   1   1   21   21   LEU   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   21   LEU   H      .   .   A   .   21   LEU   HB3    .   .   .   21   .   HN     .   .   .   .   .   21   .   HB*    .   .   rr_1bnx   3    
     52    1   OR   .   1   1   22   22   SER   H      H   .   .   .   1   1   22   22   SER   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   22   SER   H      .   .   A   .   22   SER   HB2    .   .   .   22   .   HN     .   .   .   .   .   22   .   HB*    .   .   rr_1bnx   3    
     52    2   OR   .   1   1   22   22   SER   H      H   .   .   .   1   1   22   22   SER   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   22   SER   H      .   .   A   .   22   SER   HB3    .   .   .   22   .   HN     .   .   .   .   .   22   .   HB*    .   .   rr_1bnx   3    
     53    1   .    .   1   1   24   24   ALA   H      H   .   .   .   1   1   24   24   ALA   MB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   24   ALA   H      .   .   A   .   24   ALA   MB     .   .   .   24   .   HN     .   .   .   .   .   24   .   HB*    .   .   rr_1bnx   3    
     54    1   .    .   1   1   25   25   ILE   H      H   .   .   .   1   1   25   25   ILE   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   25   ILE   H      .   .   A   .   25   ILE   HB     .   .   .   25   .   HN     .   .   .   .   .   25   .   HB     .   .   rr_1bnx   3    
     55    1   .    .   1   1   26   26   THR   H      H   .   .   .   1   1   26   26   THR   HB     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   26   THR   H      .   .   A   .   26   THR   HB     .   .   .   26   .   HN     .   .   .   .   .   26   .   HB     .   .   rr_1bnx   3    
     56    1   OR   .   1   1   27   27   PHE   H      H   .   .   .   1   1   27   27   PHE   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   27   PHE   H      .   .   A   .   27   PHE   HB2    .   .   .   27   .   HN     .   .   .   .   .   27   .   HB*    .   .   rr_1bnx   3    
     56    2   OR   .   1   1   27   27   PHE   H      H   .   .   .   1   1   27   27   PHE   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   27   PHE   H      .   .   A   .   27   PHE   HB3    .   .   .   27   .   HN     .   .   .   .   .   27   .   HB*    .   .   rr_1bnx   3    
     57    1   OR   .   1   1   33   33   GLU   H      H   .   .   .   1   1   33   33   GLU   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   33   GLU   H      .   .   A   .   33   GLU   HB2    .   .   .   33   .   HN     .   .   .   .   .   33   .   HB*    .   .   rr_1bnx   3    
     57    2   OR   .   1   1   33   33   GLU   H      H   .   .   .   1   1   33   33   GLU   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   33   GLU   H      .   .   A   .   33   GLU   HB3    .   .   .   33   .   HN     .   .   .   .   .   33   .   HB*    .   .   rr_1bnx   3    
     58    1   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HB2    .   .   .   34   .   HN     .   .   .   .   .   34   .   HB*    .   .   rr_1bnx   3    
     58    2   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HB3    .   .   .   34   .   HN     .   .   .   .   .   34   .   HB*    .   .   rr_1bnx   3    
     59    1   .    .   1   1   11   11   THR   HB     H   .   .   .   1   1   11   11   THR   HA     H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   11   THR   HB     .   .   A   .   11   THR   HA     .   .   .   11   .   HB     .   .   .   .   .   11   .   HA     .   .   rr_1bnx   3    
     60    1   OR   .   1   1   18   18   PHE   HA     H   .   .   .   1   1   18   18   PHE   HB3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   HA     .   .   A   .   18   PHE   HB3    .   .   .   18   .   HA     .   .   .   .   .   18   .   HB*    .   .   rr_1bnx   3    
     60    2   OR   .   1   1   18   18   PHE   HA     H   .   .   .   1   1   18   18   PHE   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   18   PHE   HA     .   .   A   .   18   PHE   HB2    .   .   .   18   .   HA     .   .   .   .   .   18   .   HB*    .   .   rr_1bnx   3    
     61    1   .    .   1   1   13   13   VAL   HB     H   .   .   .   1   1   13   13   VAL   HA     H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   13   VAL   HB     .   .   A   .   13   VAL   HA     .   .   .   13   .   HB     .   .   .   .   .   13   .   HA     .   .   rr_1bnx   3    
     62    1   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HG2    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HG2    .   .   .   34   .   HN     .   .   .   .   .   34   .   HG*    .   .   rr_1bnx   3    
     62    2   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HG3    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HG3    .   .   .   34   .   HN     .   .   .   .   .   34   .   HG*    .   .   rr_1bnx   3    
     63    1   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HB2    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HB2    .   .   .   34   .   HN     .   .   .   .   .   34   .   HB*    .   .   rr_1bnx   3    
     63    2   OR   .   1   1   34   34   LYS   H      H   .   .   .   1   1   34   34   LYS   HB3    H   .   .   .   .   .   3.0   0.0   3.5   .   .   .   .   .   A   .   34   LYS   H      .   .   A   .   34   LYS   HB3    .   .   .   34   .   HN     .   .   .   .   .   34   .   HB*    .   .   rr_1bnx   3    
     64    1   .    .   1   1   13   13   VAL   HA     H   .   .   .   1   1   13   13   VAL   MG1    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   HA     .   .   A   .   13   VAL   MG1    .   .   .   13   .   HA     .   .   .   .   .   13   .   HG1*   .   .   rr_1bnx   3    
     65    1   .    .   1   1   13   13   VAL   HA     H   .   .   .   1   1   13   13   VAL   MG2    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   HA     .   .   A   .   13   VAL   MG2    .   .   .   13   .   HA     .   .   .   .   .   13   .   HG2*   .   .   rr_1bnx   3    
     66    1   .    .   1   1   13   13   VAL   H      H   .   .   .   1   1   13   13   VAL   MG1    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   H      .   .   A   .   13   VAL   MG1    .   .   .   13   .   HN     .   .   .   .   .   13   .   HG1*   .   .   rr_1bnx   3    
     67    1   .    .   1   1   13   13   VAL   H      H   .   .   .   1   1   13   13   VAL   MG2    H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   13   VAL   H      .   .   A   .   13   VAL   MG2    .   .   .   13   .   HN     .   .   .   .   .   13   .   HG2*   .   .   rr_1bnx   3    
     68    1   .    .   1   1   13   13   VAL   HB     H   .   .   .   1   1   13   13   VAL   MG1    H   .   .   .   .   .   2.5   0.0   3.5   .   .   .   .   .   A   .   13   VAL   HB     .   .   A   .   13   VAL   MG1    .   .   .   13   .   HB     .   .   .   .   .   13   .   HG1*   .   .   rr_1bnx   3    
     69    1   .    .   1   1   13   13   VAL   HB     H   .   .   .   1   1   13   13   VAL   MG2    H   .   .   .   .   .   2.5   0.0   3.5   .   .   .   .   .   A   .   13   VAL   HB     .   .   A   .   13   VAL   MG2    .   .   .   13   .   HB     .   .   .   .   .   13   .   HG2*   .   .   rr_1bnx   3    
     70    1   .    .   1   1   13   13   VAL   MG1    H   .   .   .   1   1   13   13   VAL   MG2    H   .   .   .   .   .   2.5   0.0   3.5   .   .   .   .   .   A   .   13   VAL   MG1    .   .   A   .   13   VAL   MG2    .   .   .   13   .   HG1*   .   .   .   .   .   13   .   HG2*   .   .   rr_1bnx   3    
     71    1   OR   .   1   1   7    7    LEU   H      H   .   .   .   1   1   7    7    LEU   MD1    H   .   .   .   .   .   4.0   0.0   6.0   .   .   .   .   .   A   .   7    LEU   H      .   .   A   .   7    LEU   MD1    .   .   .   7    .   HN     .   .   .   .   .   7    .   HD*    .   .   rr_1bnx   3    
     71    2   OR   .   1   1   7    7    LEU   H      H   .   .   .   1   1   7    7    LEU   MD2    H   .   .   .   .   .   4.0   0.0   6.0   .   .   .   .   .   A   .   7    LEU   H      .   .   A   .   7    LEU   MD2    .   .   .   7    .   HN     .   .   .   .   .   7    .   HD*    .   .   rr_1bnx   3    
     72    1   OR   .   1   1   7    7    LEU   HA     H   .   .   .   1   1   7    7    LEU   MD1    H   .   .   .   .   .   4.0   0.0   6.0   .   .   .   .   .   A   .   7    LEU   HA     .   .   A   .   7    LEU   MD1    .   .   .   7    .   HA     .   .   .   .   .   7    .   HD*    .   .   rr_1bnx   3    
     72    2   OR   .   1   1   7    7    LEU   HA     H   .   .   .   1   1   7    7    LEU   MD2    H   .   .   .   .   .   4.0   0.0   6.0   .   .   .   .   .   A   .   7    LEU   HA     .   .   A   .   7    LEU   MD2    .   .   .   7    .   HA     .   .   .   .   .   7    .   HD*    .   .   rr_1bnx   3    
     73    1   .    .   1   1   7    7    LEU   HG     H   .   .   .   1   1   7    7    LEU   MD1    H   .   .   .   .   .   2.5   0.0   4.0   .   .   .   .   .   A   .   7    LEU   HG     .   .   A   .   7    LEU   MD1    .   .   .   7    .   HG     .   .   .   .   .   7    .   HD1*   .   .   rr_1bnx   3    
     74    1   .    .   1   1   7    7    LEU   MD2    H   .   .   .   1   1   7    7    LEU   HG     H   .   .   .   .   .   2.5   0.0   4.0   .   .   .   .   .   A   .   7    LEU   MD2    .   .   A   .   7    LEU   HG     .   .   .   7    .   HD2*   .   .   .   .   .   7    .   HG     .   .   rr_1bnx   3    
     75    1   .    .   1   1   21   21   LEU   H      H   .   .   .   1   1   21   21   LEU   HG     H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   21   LEU   H      .   .   A   .   21   LEU   HG     .   .   .   21   .   HN     .   .   .   .   .   21   .   HG     .   .   rr_1bnx   3    
     76    1   .    .   1   1   21   21   LEU   HA     H   .   .   .   1   1   21   21   LEU   HG     H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   21   LEU   HA     .   .   A   .   21   LEU   HG     .   .   .   21   .   HA     .   .   .   .   .   21   .   HG     .   .   rr_1bnx   3    
     77    1   .    .   1   1   21   21   LEU   HB3    H   .   .   .   1   1   21   21   LEU   HB2    H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   21   LEU   HB3    .   .   A   .   21   LEU   HB2    .   .   .   21   .   HB1    .   .   .   .   .   21   .   HB2    .   .   rr_1bnx   3    
     78    1   OR   .   1   1   21   21   LEU   HG     H   .   .   .   1   1   21   21   LEU   HB2    H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   21   LEU   HG     .   .   A   .   21   LEU   HB2    .   .   .   21   .   HG     .   .   .   .   .   21   .   HB*    .   .   rr_1bnx   3    
     78    2   OR   .   1   1   21   21   LEU   HB3    H   .   .   .   1   1   21   21   LEU   HG     H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   21   LEU   HB3    .   .   A   .   21   LEU   HG     .   .   .   21   .   HB*    .   .   .   .   .   21   .   HG     .   .   rr_1bnx   3    
     79    1   .    .   1   1   30   30   LEU   HG     H   .   .   .   1   1   30   30   LEU   MD2    H   .   .   .   .   .   2.5   0.0   4.0   .   .   .   .   .   A   .   30   LEU   HG     .   .   A   .   30   LEU   MD2    .   .   .   30   .   HG     .   .   .   .   .   30   .   HD2*   .   .   rr_1bnx   3    
     80    1   .    .   1   1   30   30   LEU   HG     H   .   .   .   1   1   30   30   LEU   MD1    H   .   .   .   .   .   2.5   0.0   4.0   .   .   .   .   .   A   .   30   LEU   HG     .   .   A   .   30   LEU   MD1    .   .   .   30   .   HG     .   .   .   .   .   30   .   HD1*   .   .   rr_1bnx   3    
     81    1   .    .   1   1   31   31   LEU   HG     H   .   .   .   1   1   31   31   LEU   MD1    H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   31   LEU   HG     .   .   A   .   31   LEU   MD1    .   .   .   31   .   HG     .   .   .   .   .   31   .   HD1*   .   .   rr_1bnx   3    
     82    1   .    .   1   1   31   31   LEU   HG     H   .   .   .   1   1   31   31   LEU   MD2    H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   31   LEU   HG     .   .   A   .   31   LEU   MD2    .   .   .   31   .   HG     .   .   .   .   .   31   .   HD2*   .   .   rr_1bnx   3    
     83    1   OR   .   1   1   10   10   ILE   H      H   .   .   .   1   1   10   10   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H      .   .   A   .   10   ILE   HG13   .   .   .   10   .   HN     .   .   .   .   .   10   .   HG1*   .   .   rr_1bnx   3    
     83    2   OR   .   1   1   10   10   ILE   H      H   .   .   .   1   1   10   10   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H      .   .   A   .   10   ILE   HG12   .   .   .   10   .   HN     .   .   .   .   .   10   .   HG1*   .   .   rr_1bnx   3    
     84    1   .    .   1   1   10   10   ILE   H      H   .   .   .   1   1   10   10   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   10   ILE   H      .   .   A   .   10   ILE   MG     .   .   .   10   .   HN     .   .   .   .   .   10   .   HG2*   .   .   rr_1bnx   3    
     85    1   OR   .   1   1   10   10   ILE   HA     H   .   .   .   1   1   10   10   ILE   HG13   H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   10   ILE   HA     .   .   A   .   10   ILE   HG13   .   .   .   10   .   HA     .   .   .   .   .   10   .   HG1*   .   .   rr_1bnx   3    
     85    2   OR   .   1   1   10   10   ILE   HA     H   .   .   .   1   1   10   10   ILE   HG12   H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   10   ILE   HA     .   .   A   .   10   ILE   HG12   .   .   .   10   .   HA     .   .   .   .   .   10   .   HG1*   .   .   rr_1bnx   3    
     86    1   .    .   1   1   10   10   ILE   HA     H   .   .   .   1   1   10   10   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   10   ILE   HA     .   .   A   .   10   ILE   MG     .   .   .   10   .   HA     .   .   .   .   .   10   .   HG2*   .   .   rr_1bnx   3    
     87    1   .    .   1   1   10   10   ILE   HG12   H   .   .   .   1   1   10   10   ILE   HG13   H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   10   ILE   HG12   .   .   A   .   10   ILE   HG13   .   .   .   10   .   HG12   .   .   .   .   .   10   .   HG11   .   .   rr_1bnx   3    
     88    1   OR   .   1   1   14   14   ILE   H      H   .   .   .   1   1   14   14   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   H      .   .   A   .   14   ILE   HG13   .   .   .   14   .   HN     .   .   .   .   .   14   .   HG1*   .   .   rr_1bnx   3    
     88    2   OR   .   1   1   14   14   ILE   H      H   .   .   .   1   1   14   14   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   H      .   .   A   .   14   ILE   HG12   .   .   .   14   .   HN     .   .   .   .   .   14   .   HG1*   .   .   rr_1bnx   3    
     89    1   .    .   1   1   14   14   ILE   H      H   .   .   .   1   1   14   14   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   H      .   .   A   .   14   ILE   MG     .   .   .   14   .   HN     .   .   .   .   .   14   .   HG2*   .   .   rr_1bnx   3    
     90    1   OR   .   1   1   14   14   ILE   HA     H   .   .   .   1   1   14   14   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   HA     .   .   A   .   14   ILE   HG13   .   .   .   14   .   HA     .   .   .   .   .   14   .   HG1*   .   .   rr_1bnx   3    
     90    2   OR   .   1   1   14   14   ILE   HA     H   .   .   .   1   1   14   14   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   HA     .   .   A   .   14   ILE   HG12   .   .   .   14   .   HA     .   .   .   .   .   14   .   HG1*   .   .   rr_1bnx   3    
     91    1   .    .   1   1   14   14   ILE   HA     H   .   .   .   1   1   14   14   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   14   ILE   HA     .   .   A   .   14   ILE   MG     .   .   .   14   .   HA     .   .   .   .   .   14   .   HG2*   .   .   rr_1bnx   3    
     92    1   .    .   1   1   14   14   ILE   HG12   H   .   .   .   1   1   14   14   ILE   HG13   H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   14   ILE   HG12   .   .   A   .   14   ILE   HG13   .   .   .   14   .   HG12   .   .   .   .   .   14   .   HG11   .   .   rr_1bnx   3    
     93    1   OR   .   1   1   16   16   ILE   H      H   .   .   .   1   1   16   16   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   H      .   .   A   .   16   ILE   HG13   .   .   .   16   .   HN     .   .   .   .   .   16   .   HG1*   .   .   rr_1bnx   3    
     93    2   OR   .   1   1   16   16   ILE   H      H   .   .   .   1   1   16   16   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   H      .   .   A   .   16   ILE   HG12   .   .   .   16   .   HN     .   .   .   .   .   16   .   HG1*   .   .   rr_1bnx   3    
     94    1   .    .   1   1   16   16   ILE   H      H   .   .   .   1   1   16   16   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   H      .   .   A   .   16   ILE   MG     .   .   .   16   .   HN     .   .   .   .   .   16   .   HG2*   .   .   rr_1bnx   3    
     95    1   OR   .   1   1   16   16   ILE   HA     H   .   .   .   1   1   16   16   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   HA     .   .   A   .   16   ILE   HG13   .   .   .   16   .   HA     .   .   .   .   .   16   .   HG1*   .   .   rr_1bnx   3    
     95    2   OR   .   1   1   16   16   ILE   HA     H   .   .   .   1   1   16   16   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   HA     .   .   A   .   16   ILE   HG12   .   .   .   16   .   HA     .   .   .   .   .   16   .   HG1*   .   .   rr_1bnx   3    
     96    1   .    .   1   1   16   16   ILE   HA     H   .   .   .   1   1   16   16   ILE   MG     H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   16   ILE   HA     .   .   A   .   16   ILE   MG     .   .   .   16   .   HA     .   .   .   .   .   16   .   HG2*   .   .   rr_1bnx   3    
     97    1   .    .   1   1   16   16   ILE   HG12   H   .   .   .   1   1   16   16   ILE   HG13   H   .   .   .   .   .   2.5   0.0   3.0   .   .   .   .   .   A   .   16   ILE   HG12   .   .   A   .   16   ILE   HG13   .   .   .   16   .   HG12   .   .   .   .   .   16   .   HG11   .   .   rr_1bnx   3    
     98    1   OR   .   1   1   25   25   ILE   H      H   .   .   .   1   1   25   25   ILE   HG12   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   25   ILE   H      .   .   A   .   25   ILE   HG12   .   .   .   25   .   HN     .   .   .   .   .   25   .   HG1*   .   .   rr_1bnx   3    
     98    2   OR   .   1   1   25   25   ILE   H      H   .   .   .   1   1   25   25   ILE   HG13   H   .   .   .   .   .   3.5   0.0   5.0   .   .   .   .   .   A   .   25   ILE   H      .   .   A   .   25   ILE   HG13   .   .   .   25   .   HN     .   .   .   .   .   25   .   HG1*   .   .   rr_1bnx   3    
     99    1   .    .   1   1   4    4    PRO   HB3    H   .   .   .   1   1   4    4    PRO   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   4    PRO   HB3    .   .   A   .   4    PRO   HB2    .   .   .   4    .   HB1    .   .   .   .   .   4    .   HB2    .   .   rr_1bnx   3    
     100   1   .    .   1   1   4    4    PRO   HD2    H   .   .   .   1   1   4    4    PRO   HD3    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   4    PRO   HD2    .   .   A   .   4    PRO   HD3    .   .   .   4    .   HD2    .   .   .   .   .   4    .   HD1    .   .   rr_1bnx   3    
     101   1   .    .   1   1   23   23   PRO   HB3    H   .   .   .   1   1   23   23   PRO   HB2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   23   PRO   HB3    .   .   A   .   23   PRO   HB2    .   .   .   23   .   HB1    .   .   .   .   .   23   .   HB2    .   .   rr_1bnx   3    
     102   1   .    .   1   1   23   23   PRO   HD3    H   .   .   .   1   1   23   23   PRO   HD2    H   .   .   .   .   .   2.5   0.0   2.9   .   .   .   .   .   A   .   23   PRO   HD3    .   .   A   .   23   PRO   HD2    .   .   .   23   .   HD1    .   .   .   .   .   23   .   HD2    .   .   rr_1bnx   3    
     103   1   OR   .   1   1   3    3    TYR   QD     H   .   .   .   1   1   3    3    TYR   HB2    H   .   .   .   .   .   3.5   0.0   4.0   .   .   .   .   .   A   .   3    TYR   QD     .   .   A   .   3    TYR   HB2    .   .   .   3    .   HD*    .   .   .   .   .   3    .   HB*    .   .   rr_1bnx   3    
     103   2   OR   .   1   1   3    3    TYR   QD     H   .   .   .   1   1   3    3    TYR   HB3    H   .   .   .   .   .   3.5   0.0   4.0   .   .   .   .   .   A   .   3    TYR   QD     .   .   A   .   3    TYR   HB3    .   .   .   3    .   HD*    .   .   .   .   .   3    .   HB*    .   .   rr_1bnx   3    
     104   1   OR   .   1   1   5    5    TYR   QD     H   .   .   .   1   1   5    5    TYR   HB3    H   .   .   .   .   .   3.5   0.0   4.0   .   .   .   .   .   A   .   5    TYR   QD     .   .   A   .   5    TYR   HB3    .   .   .   5    .   HD*    .   .   .   .   .   5    .   HB*    .   .   rr_1bnx   3    
     104   2   OR   .   1   1   5    5    TYR   HB2    H   .   .   .   1   1   5    5    TYR   QD     H   .   .   .   .   .   3.5   0.0   4.0   .   .   .   .   .   A   .   5    TYR   HB2    .   .   A   .   5    TYR   QD     .   .   .   5    .   HB*    .   .   .   .   .   5    .   HD*    .   .   rr_1bnx   3    
     105   1   .    .   1   1   6    6    TYR   HA     H   .   .   .   1   1   6    6    TYR   QD     H   .   .   .   .   .   3.5   0.0   4.0   .   .   .   .   .   A   .   6    TYR   HA     .   .   A   .   6    TYR   QD     .   .   .   6    .   HA     .   .   .   .   .   6    .   HD*    .   .   rr_1bnx   3    
     106   1   .    .   1   1   5    5    TYR   HA     H   .   .   .   1   1   5    5    TYR   QD     H   .   .   .   .   .   4.0   0.0   5.0   .   .   .   .   .   A   .   5    TYR   HA     .   .   A   .   5    TYR   QD     .   .   .   5    .   HA     .   .   .   .   .   5    .   HD*    .   .   rr_1bnx   3    
     107   1   .    .   1   1   28   28   GLY   HA3    H   .   .   .   1   1   28   28   GLY   HA2    H   .   .   .   .   .   1.8   0.0   2.0   .   .   .   .   .   A   .   28   GLY   HA3    .   .   A   .   28   GLY   HA2    .   .   .   28   .   HA1    .   .   .   .   .   28   .   HA2    .   .   rr_1bnx   3    
     108   1   .    .   1   1   29   29   GLY   HA3    H   .   .   .   1   1   29   29   GLY   HA2    H   .   .   .   .   .   1.8   0.0   2.0   .   .   .   .   .   A   .   29   GLY   HA3    .   .   A   .   29   GLY   HA2    .   .   .   29   .   HA1    .   .   .   .   .   29   .   HA2    .   .   rr_1bnx   3    
     109   1   .    .   1   1   32   32   GLY   HA3    H   .   .   .   1   1   32   32   GLY   HA2    H   .   .   .   .   .   1.8   0.0   2.0   .   .   .   .   .   A   .   32   GLY   HA3    .   .   A   .   32   GLY   HA2    .   .   .   32   .   HA1    .   .   .   .   .   32   .   HA2    .   .   rr_1bnx   3    
     110   1   .    .   1   1   11   11   THR   H      H   .   .   .   1   1   11   11   THR   MG     H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   11   THR   H      .   .   A   .   11   THR   MG     .   .   .   11   .   HN     .   .   .   .   .   11   .   HG2*   .   .   rr_1bnx   3    
     111   1   .    .   1   1   26   26   THR   H      H   .   .   .   1   1   26   26   THR   MG     H   .   .   .   .   .   3.5   0.0   4.5   .   .   .   .   .   A   .   26   THR   H      .   .   A   .   26   THR   MG     .   .   .   26   .   HN     .   .   .   .   .   26   .   HG2*   .   .   rr_1bnx   3    

   stop_

   loop_
      _Gen_dist_constraint_comment_org.ID
      _Gen_dist_constraint_comment_org.Comment_text
      _Gen_dist_constraint_comment_org.Comment_begin_line
      _Gen_dist_constraint_comment_org.Comment_begin_column
      _Gen_dist_constraint_comment_org.Comment_end_line
      _Gen_dist_constraint_comment_org.Comment_end_column
      _Gen_dist_constraint_comment_org.Entry_ID
      _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID

     1    HN(i)-HA(i)                                                                     1     1   1     81   rr_1bnx   3    
     2    
;
HN(i)-HB(i)
assign (resid 2 and name HN )(resid 2 and name HB1 ) 3.0 3.0 0.5
;
35    1   36    81   rr_1bnx   3    
     3    HA(i)-HB(i)                                                                     63    1   63    81   rr_1bnx   3    
     4    LYs                                                                             67    1   67    81   rr_1bnx   3    
     5    
;
assign (resid 34 and nameHE* )(resid 34 and name HZ* ) 3.0 3.0 0.5
Val
;
    70    1   71    81   rr_1bnx   3    
     6    Leu                                                                             79    1   79    81   rr_1bnx   3    
     7    ile                                                                             92    1   92    81   rr_1bnx   3    
     8    Pro                                                                             109   1   109   81   rr_1bnx   3    
     9    aromatics                                                                       114   1   114   81   rr_1bnx   3    
     10   glycine                                                                         119   1   119   81   rr_1bnx   3    
     11   threonines                                                                      123   1   123   81   rr_1bnx   3    
     12   'hydrogen bonds'                                                                126   1   126   81   rr_1bnx   3    

   stop_

   loop_
      _Gen_dist_constraint_conv_err.ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
      _Gen_dist_constraint_conv_err.Parse_file_constraint_ID
      _Gen_dist_constraint_conv_err.Conv_error_type
      _Gen_dist_constraint_conv_err.Conv_error_note
      _Gen_dist_constraint_conv_err.Entry_ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID

     1   9   31   1   "Not handling restraint 31, item 1, resonance(s) ' .32.HA' (nmrStar names) not linked"   rr_1bnx   3    

   stop_

save_

save_CNS/XPLOR_distance_constraints_11
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_11
   _Gen_dist_constraint_list.Entry_ID            rr_1bnx
   _Gen_dist_constraint_list.ID                  4
   _Gen_dist_constraint_list.Constraint_type     'hydrogen bond'
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            11

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_1bnx   4    

   stop_

   loop_
      _Gen_dist_constraint.ID
      _Gen_dist_constraint.Member_ID
      _Gen_dist_constraint.Member_logic_code
      _Gen_dist_constraint.Assembly_atom_ID_1
      _Gen_dist_constraint.Entity_assembly_ID_1
      _Gen_dist_constraint.Entity_ID_1
      _Gen_dist_constraint.Comp_index_ID_1
      _Gen_dist_constraint.Seq_ID_1
      _Gen_dist_constraint.Comp_ID_1
      _Gen_dist_constraint.Atom_ID_1
      _Gen_dist_constraint.Atom_type_1
      _Gen_dist_constraint.Atom_isotope_number_1
      _Gen_dist_constraint.Resonance_ID_1
      _Gen_dist_constraint.Assembly_atom_ID_2
      _Gen_dist_constraint.Entity_assembly_ID_2
      _Gen_dist_constraint.Entity_ID_2
      _Gen_dist_constraint.Comp_index_ID_2
      _Gen_dist_constraint.Seq_ID_2
      _Gen_dist_constraint.Comp_ID_2
      _Gen_dist_constraint.Atom_ID_2
      _Gen_dist_constraint.Atom_type_2
      _Gen_dist_constraint.Atom_isotope_number_2
      _Gen_dist_constraint.Resonance_ID_2
      _Gen_dist_constraint.Intensity_val
      _Gen_dist_constraint.Intensity_lower_val_err
      _Gen_dist_constraint.Intensity_upper_val_err
      _Gen_dist_constraint.Distance_val
      _Gen_dist_constraint.Distance_lower_bound_val
      _Gen_dist_constraint.Distance_upper_bound_val
      _Gen_dist_constraint.Contribution_fractional_val
      _Gen_dist_constraint.Spectral_peak_ID
      _Gen_dist_constraint.Spectral_peak_list_ID
      _Gen_dist_constraint.PDB_record_ID_1
      _Gen_dist_constraint.PDB_model_num_1
      _Gen_dist_constraint.PDB_strand_ID_1
      _Gen_dist_constraint.PDB_ins_code_1
      _Gen_dist_constraint.PDB_residue_no_1
      _Gen_dist_constraint.PDB_residue_name_1
      _Gen_dist_constraint.PDB_atom_name_1
      _Gen_dist_constraint.PDB_record_ID_2
      _Gen_dist_constraint.PDB_model_num_2
      _Gen_dist_constraint.PDB_strand_ID_2
      _Gen_dist_constraint.PDB_ins_code_2
      _Gen_dist_constraint.PDB_residue_no_2
      _Gen_dist_constraint.PDB_residue_name_2
      _Gen_dist_constraint.PDB_atom_name_2
      _Gen_dist_constraint.Auth_entity_assembly_ID_1
      _Gen_dist_constraint.Auth_asym_ID_1
      _Gen_dist_constraint.Auth_chain_ID_1
      _Gen_dist_constraint.Auth_seq_ID_1
      _Gen_dist_constraint.Auth_comp_ID_1
      _Gen_dist_constraint.Auth_atom_ID_1
      _Gen_dist_constraint.Auth_alt_ID_1
      _Gen_dist_constraint.Auth_atom_name_1
      _Gen_dist_constraint.Auth_entity_assembly_ID_2
      _Gen_dist_constraint.Auth_asym_ID_2
      _Gen_dist_constraint.Auth_chain_ID_2
      _Gen_dist_constraint.Auth_seq_ID_2
      _Gen_dist_constraint.Auth_comp_ID_2
      _Gen_dist_constraint.Auth_atom_ID_2
      _Gen_dist_constraint.Auth_alt_ID_2
      _Gen_dist_constraint.Auth_atom_name_2
      _Gen_dist_constraint.Entry_ID
      _Gen_dist_constraint.Gen_dist_constraint_list_ID

     1    1   .   .   1   1   7    7    LEU   O   O   .   .   .   1   1   11   11   THR   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   7    LEU   O   .   .   A   .   11   THR   N   .   .   .   7    .   O    .   .   .   .   .   11   .   N   .   .   rr_1bnx   4    
     2    1   .   .   1   1   8    8    SER   O   O   .   .   .   1   1   12   12   ASP   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   8    SER   O   .   .   A   .   12   ASP   N   .   .   .   8    .   O    .   .   .   .   .   12   .   N   .   .   rr_1bnx   4    
     3    1   .   .   1   1   9    9    ASP   O   O   .   .   .   1   1   13   13   VAL   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   9    ASP   O   .   .   A   .   13   VAL   N   .   .   .   9    .   O    .   .   .   .   .   13   .   N   .   .   rr_1bnx   4    
     4    1   .   .   1   1   10   10   ILE   O   O   .   .   .   1   1   14   14   ILE   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   10   ILE   O   .   .   A   .   14   ILE   N   .   .   .   10   .   O    .   .   .   .   .   14   .   N   .   .   rr_1bnx   4    
     5    1   .   .   1   1   11   11   THR   O   O   .   .   .   1   1   15   15   PHE   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   11   THR   O   .   .   A   .   15   PHE   N   .   .   .   11   .   O    .   .   .   .   .   15   .   N   .   .   rr_1bnx   4    
     6    1   .   .   1   1   12   12   ASP   O   O   .   .   .   1   1   16   16   ILE   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   12   ASP   O   .   .   A   .   16   ILE   N   .   .   .   12   .   O    .   .   .   .   .   16   .   N   .   .   rr_1bnx   4    
     7    1   .   .   1   1   13   13   VAL   O   O   .   .   .   1   1   17   17   TYR   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   13   VAL   O   .   .   A   .   17   TYR   N   .   .   .   13   .   O    .   .   .   .   .   17   .   N   .   .   rr_1bnx   4    
     8    1   .   .   1   1   14   14   ILE   O   O   .   .   .   1   1   18   18   PHE   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   14   ILE   O   .   .   A   .   18   PHE   N   .   .   .   14   .   O    .   .   .   .   .   18   .   N   .   .   rr_1bnx   4    
     9    1   .   .   1   1   15   15   PHE   O   O   .   .   .   1   1   19   19   ALA   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   15   PHE   O   .   .   A   .   19   ALA   N   .   .   .   15   .   O    .   .   .   .   .   19   .   N   .   .   rr_1bnx   4    
     10   1   .   .   1   1   16   16   ILE   O   O   .   .   .   1   1   20   20   ALA   N   N   .   .   .   .   .   3.3   0.0   3.5   .   .   .   .   .   A   .   16   ILE   O   .   .   A   .   20   ALA   N   .   .   .   16   .   O    .   .   .   .   .   20   .   N   .   .   rr_1bnx   4    
     11   1   .   .   1   1   11   11   THR   H   H   .   .   .   1   1   7    7    LEU   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   11   THR   H   .   .   A   .   7    LEU   O   .   .   .   11   .   HN   .   .   .   .   .   7    .   O   .   .   rr_1bnx   4    
     12   1   .   .   1   1   12   12   ASP   H   H   .   .   .   1   1   8    8    SER   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   12   ASP   H   .   .   A   .   8    SER   O   .   .   .   12   .   HN   .   .   .   .   .   8    .   O   .   .   rr_1bnx   4    
     13   1   .   .   1   1   13   13   VAL   H   H   .   .   .   1   1   9    9    ASP   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   13   VAL   H   .   .   A   .   9    ASP   O   .   .   .   13   .   HN   .   .   .   .   .   9    .   O   .   .   rr_1bnx   4    
     14   1   .   .   1   1   14   14   ILE   H   H   .   .   .   1   1   10   10   ILE   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   14   ILE   H   .   .   A   .   10   ILE   O   .   .   .   14   .   HN   .   .   .   .   .   10   .   O   .   .   rr_1bnx   4    
     15   1   .   .   1   1   15   15   PHE   H   H   .   .   .   1   1   11   11   THR   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   15   PHE   H   .   .   A   .   11   THR   O   .   .   .   15   .   HN   .   .   .   .   .   11   .   O   .   .   rr_1bnx   4    
     16   1   .   .   1   1   16   16   ILE   H   H   .   .   .   1   1   12   12   ASP   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   16   ILE   H   .   .   A   .   12   ASP   O   .   .   .   16   .   HN   .   .   .   .   .   12   .   O   .   .   rr_1bnx   4    
     17   1   .   .   1   1   17   17   TYR   H   H   .   .   .   1   1   13   13   VAL   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   17   TYR   H   .   .   A   .   13   VAL   O   .   .   .   17   .   HN   .   .   .   .   .   13   .   O   .   .   rr_1bnx   4    
     18   1   .   .   1   1   18   18   PHE   H   H   .   .   .   1   1   14   14   ILE   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   18   PHE   H   .   .   A   .   14   ILE   O   .   .   .   18   .   HN   .   .   .   .   .   14   .   O   .   .   rr_1bnx   4    
     19   1   .   .   1   1   19   19   ALA   H   H   .   .   .   1   1   15   15   PHE   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   19   ALA   H   .   .   A   .   15   PHE   O   .   .   .   19   .   HN   .   .   .   .   .   15   .   O   .   .   rr_1bnx   4    
     20   1   .   .   1   1   20   20   ALA   H   H   .   .   .   1   1   16   16   ILE   O   O   .   .   .   .   .   2.3   0.0   2.5   .   .   .   .   .   A   .   20   ALA   H   .   .   A   .   16   ILE   O   .   .   .   20   .   HN   .   .   .   .   .   16   .   O   .   .   rr_1bnx   4    

   stop_

save_

save_CNS/XPLOR_dihedral_3
   _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode        CNS/XPLOR_dihedral_3
   _Torsion_angle_constraint_list.Entry_ID            rr_1bnx
   _Torsion_angle_constraint_list.ID                  1
   _Torsion_angle_constraint_list.Details             'Generated by Wattos'
   _Torsion_angle_constraint_list.Constraint_file_ID  1
   _Torsion_angle_constraint_list.Block_ID            3

   loop_
      _Torsion_angle_constraint_software.Software_ID
      _Torsion_angle_constraint_software.Software_label
      _Torsion_angle_constraint_software.Method_ID
      _Torsion_angle_constraint_software.Method_label
      _Torsion_angle_constraint_software.Entry_ID
      _Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID

     .   .   .   .   rr_1bnx   1    

   stop_

   loop_
      _Torsion_angle_constraint.ID
      _Torsion_angle_constraint.Torsion_angle_name
      _Torsion_angle_constraint.Assembly_atom_ID_1
      _Torsion_angle_constraint.Entity_assembly_ID_1
      _Torsion_angle_constraint.Entity_ID_1
      _Torsion_angle_constraint.Comp_index_ID_1
      _Torsion_angle_constraint.Seq_ID_1
      _Torsion_angle_constraint.Comp_ID_1
      _Torsion_angle_constraint.Atom_ID_1
      _Torsion_angle_constraint.Atom_type_1
      _Torsion_angle_constraint.Resonance_ID_1
      _Torsion_angle_constraint.Assembly_atom_ID_2
      _Torsion_angle_constraint.Entity_assembly_ID_2
      _Torsion_angle_constraint.Entity_ID_2
      _Torsion_angle_constraint.Comp_index_ID_2
      _Torsion_angle_constraint.Seq_ID_2
      _Torsion_angle_constraint.Comp_ID_2
      _Torsion_angle_constraint.Atom_ID_2
      _Torsion_angle_constraint.Atom_type_2
      _Torsion_angle_constraint.Resonance_ID_2
      _Torsion_angle_constraint.Assembly_atom_ID_3
      _Torsion_angle_constraint.Entity_assembly_ID_3
      _Torsion_angle_constraint.Entity_ID_3
      _Torsion_angle_constraint.Comp_index_ID_3
      _Torsion_angle_constraint.Seq_ID_3
      _Torsion_angle_constraint.Comp_ID_3
      _Torsion_angle_constraint.Atom_ID_3
      _Torsion_angle_constraint.Atom_type_3
      _Torsion_angle_constraint.Resonance_ID_3
      _Torsion_angle_constraint.Assembly_atom_ID_4
      _Torsion_angle_constraint.Entity_assembly_ID_4
      _Torsion_angle_constraint.Entity_ID_4
      _Torsion_angle_constraint.Comp_index_ID_4
      _Torsion_angle_constraint.Seq_ID_4
      _Torsion_angle_constraint.Comp_ID_4
      _Torsion_angle_constraint.Atom_ID_4
      _Torsion_angle_constraint.Atom_type_4
      _Torsion_angle_constraint.Resonance_ID_4
      _Torsion_angle_constraint.Angle_lower_bound_val
      _Torsion_angle_constraint.Angle_upper_bound_val
      _Torsion_angle_constraint.Source_experiment_ID
      _Torsion_angle_constraint.PDB_record_ID_1
      _Torsion_angle_constraint.PDB_model_num_1
      _Torsion_angle_constraint.PDB_strand_ID_1
      _Torsion_angle_constraint.PDB_ins_code_1
      _Torsion_angle_constraint.PDB_residue_no_1
      _Torsion_angle_constraint.PDB_residue_name_1
      _Torsion_angle_constraint.PDB_atom_name_1
      _Torsion_angle_constraint.PDB_record_ID_2
      _Torsion_angle_constraint.PDB_model_num_2
      _Torsion_angle_constraint.PDB_strand_ID_2
      _Torsion_angle_constraint.PDB_ins_code_2
      _Torsion_angle_constraint.PDB_residue_no_2
      _Torsion_angle_constraint.PDB_residue_name_2
      _Torsion_angle_constraint.PDB_atom_name_2
      _Torsion_angle_constraint.PDB_record_ID_3
      _Torsion_angle_constraint.PDB_model_num_3
      _Torsion_angle_constraint.PDB_strand_ID_3
      _Torsion_angle_constraint.PDB_ins_code_3
      _Torsion_angle_constraint.PDB_residue_no_3
      _Torsion_angle_constraint.PDB_residue_name_3
      _Torsion_angle_constraint.PDB_atom_name_3
      _Torsion_angle_constraint.PDB_record_ID_4
      _Torsion_angle_constraint.PDB_model_num_4
      _Torsion_angle_constraint.PDB_strand_ID_4
      _Torsion_angle_constraint.PDB_ins_code_4
      _Torsion_angle_constraint.PDB_residue_no_4
      _Torsion_angle_constraint.PDB_residue_name_4
      _Torsion_angle_constraint.PDB_atom_name_4
      _Torsion_angle_constraint.Auth_entity_assembly_ID_1
      _Torsion_angle_constraint.Auth_asym_ID_1
      _Torsion_angle_constraint.Auth_chain_ID_1
      _Torsion_angle_constraint.Auth_seq_ID_1
      _Torsion_angle_constraint.Auth_comp_ID_1
      _Torsion_angle_constraint.Auth_atom_ID_1
      _Torsion_angle_constraint.Auth_alt_ID_1
      _Torsion_angle_constraint.Auth_atom_name_1
      _Torsion_angle_constraint.Auth_entity_assembly_ID_2
      _Torsion_angle_constraint.Auth_asym_ID_2
      _Torsion_angle_constraint.Auth_chain_ID_2
      _Torsion_angle_constraint.Auth_seq_ID_2
      _Torsion_angle_constraint.Auth_comp_ID_2
      _Torsion_angle_constraint.Auth_atom_ID_2
      _Torsion_angle_constraint.Auth_alt_ID_2
      _Torsion_angle_constraint.Auth_atom_name_2
      _Torsion_angle_constraint.Auth_entity_assembly_ID_3
      _Torsion_angle_constraint.Auth_asym_ID_3
      _Torsion_angle_constraint.Auth_chain_ID_3
      _Torsion_angle_constraint.Auth_seq_ID_3
      _Torsion_angle_constraint.Auth_comp_ID_3
      _Torsion_angle_constraint.Auth_atom_ID_3
      _Torsion_angle_constraint.Auth_alt_ID_3
      _Torsion_angle_constraint.Auth_atom_name_3
      _Torsion_angle_constraint.Auth_entity_assembly_ID_4
      _Torsion_angle_constraint.Auth_asym_ID_4
      _Torsion_angle_constraint.Auth_chain_ID_4
      _Torsion_angle_constraint.Auth_seq_ID_4
      _Torsion_angle_constraint.Auth_comp_ID_4
      _Torsion_angle_constraint.Auth_atom_ID_4
      _Torsion_angle_constraint.Auth_alt_ID_4
      _Torsion_angle_constraint.Auth_atom_name_4
      _Torsion_angle_constraint.Entry_ID
      _Torsion_angle_constraint.Torsion_angle_constraint_list_ID

     1    .   .   1   1   4    4    PRO   C   C   .   .   1   1   5    5    TYR   N   N   .   .   1   1   5    5    TYR   CA   C   .   .   1   1   5    5    TYR   C   C   .   -90.0    -30.0   .   .   .   A   .   4    PRO   C   .   .   A   .   5    TYR   N   .   .   A   .   5    TYR   CA   .   .   A   .   5    TYR   C   .   .   .   4    .   C   .   .   .   .   .   5    .   N   .   .   .   .   .   5    .   CA   .   .   .   .   .   5    .   C   .   .   rr_1bnx   1    
     2    .   .   1   1   5    5    TYR   C   C   .   .   1   1   6    6    TYR   N   N   .   .   1   1   6    6    TYR   CA   C   .   .   1   1   6    6    TYR   C   C   .   -90.0    -30.0   .   .   .   A   .   5    TYR   C   .   .   A   .   6    TYR   N   .   .   A   .   6    TYR   CA   .   .   A   .   6    TYR   C   .   .   .   5    .   C   .   .   .   .   .   6    .   N   .   .   .   .   .   6    .   CA   .   .   .   .   .   6    .   C   .   .   rr_1bnx   1    
     3    .   .   1   1   6    6    TYR   C   C   .   .   1   1   7    7    LEU   N   N   .   .   1   1   7    7    LEU   CA   C   .   .   1   1   7    7    LEU   C   C   .   -90.0    -30.0   .   .   .   A   .   6    TYR   C   .   .   A   .   7    LEU   N   .   .   A   .   7    LEU   CA   .   .   A   .   7    LEU   C   .   .   .   6    .   C   .   .   .   .   .   7    .   N   .   .   .   .   .   7    .   CA   .   .   .   .   .   7    .   C   .   .   rr_1bnx   1    
     4    .   .   1   1   7    7    LEU   C   C   .   .   1   1   8    8    SER   N   N   .   .   1   1   8    8    SER   CA   C   .   .   1   1   8    8    SER   C   C   .   -90.0    -30.0   .   .   .   A   .   7    LEU   C   .   .   A   .   8    SER   N   .   .   A   .   8    SER   CA   .   .   A   .   8    SER   C   .   .   .   7    .   C   .   .   .   .   .   8    .   N   .   .   .   .   .   8    .   CA   .   .   .   .   .   8    .   C   .   .   rr_1bnx   1    
     5    .   .   1   1   8    8    SER   C   C   .   .   1   1   9    9    ASP   N   N   .   .   1   1   9    9    ASP   CA   C   .   .   1   1   9    9    ASP   C   C   .   -90.0    -30.0   .   .   .   A   .   8    SER   C   .   .   A   .   9    ASP   N   .   .   A   .   9    ASP   CA   .   .   A   .   9    ASP   C   .   .   .   8    .   C   .   .   .   .   .   9    .   N   .   .   .   .   .   9    .   CA   .   .   .   .   .   9    .   C   .   .   rr_1bnx   1    
     6    .   .   1   1   9    9    ASP   C   C   .   .   1   1   10   10   ILE   N   N   .   .   1   1   10   10   ILE   CA   C   .   .   1   1   10   10   ILE   C   C   .   -105.0   -35.0   .   .   .   A   .   9    ASP   C   .   .   A   .   10   ILE   N   .   .   A   .   10   ILE   CA   .   .   A   .   10   ILE   C   .   .   .   9    .   C   .   .   .   .   .   10   .   N   .   .   .   .   .   10   .   CA   .   .   .   .   .   10   .   C   .   .   rr_1bnx   1    
     7    .   .   1   1   10   10   ILE   C   C   .   .   1   1   11   11   THR   N   N   .   .   1   1   11   11   THR   CA   C   .   .   1   1   11   11   THR   C   C   .   -90.0    -30.0   .   .   .   A   .   10   ILE   C   .   .   A   .   11   THR   N   .   .   A   .   11   THR   CA   .   .   A   .   11   THR   C   .   .   .   10   .   C   .   .   .   .   .   11   .   N   .   .   .   .   .   11   .   CA   .   .   .   .   .   11   .   C   .   .   rr_1bnx   1    
     8    .   .   1   1   11   11   THR   C   C   .   .   1   1   12   12   ASP   N   N   .   .   1   1   12   12   ASP   CA   C   .   .   1   1   12   12   ASP   C   C   .   -90.0    -30.0   .   .   .   A   .   11   THR   C   .   .   A   .   12   ASP   N   .   .   A   .   12   ASP   CA   .   .   A   .   12   ASP   C   .   .   .   11   .   C   .   .   .   .   .   12   .   N   .   .   .   .   .   12   .   CA   .   .   .   .   .   12   .   C   .   .   rr_1bnx   1    
     9    .   .   1   1   12   12   ASP   C   C   .   .   1   1   13   13   VAL   N   N   .   .   1   1   13   13   VAL   CA   C   .   .   1   1   13   13   VAL   C   C   .   -90.0    -30.0   .   .   .   A   .   12   ASP   C   .   .   A   .   13   VAL   N   .   .   A   .   13   VAL   CA   .   .   A   .   13   VAL   C   .   .   .   12   .   C   .   .   .   .   .   13   .   N   .   .   .   .   .   13   .   CA   .   .   .   .   .   13   .   C   .   .   rr_1bnx   1    
     10   .   .   1   1   13   13   VAL   C   C   .   .   1   1   14   14   ILE   N   N   .   .   1   1   14   14   ILE   CA   C   .   .   1   1   14   14   ILE   C   C   .   -90.0    -30.0   .   .   .   A   .   13   VAL   C   .   .   A   .   14   ILE   N   .   .   A   .   14   ILE   CA   .   .   A   .   14   ILE   C   .   .   .   13   .   C   .   .   .   .   .   14   .   N   .   .   .   .   .   14   .   CA   .   .   .   .   .   14   .   C   .   .   rr_1bnx   1    
     11   .   .   1   1   14   14   ILE   C   C   .   .   1   1   15   15   PHE   N   N   .   .   1   1   15   15   PHE   CA   C   .   .   1   1   15   15   PHE   C   C   .   -90.0    -30.0   .   .   .   A   .   14   ILE   C   .   .   A   .   15   PHE   N   .   .   A   .   15   PHE   CA   .   .   A   .   15   PHE   C   .   .   .   14   .   C   .   .   .   .   .   15   .   N   .   .   .   .   .   15   .   CA   .   .   .   .   .   15   .   C   .   .   rr_1bnx   1    
     12   .   .   1   1   15   15   PHE   C   C   .   .   1   1   16   16   ILE   N   N   .   .   1   1   16   16   ILE   CA   C   .   .   1   1   16   16   ILE   C   C   .   -90.0    -30.0   .   .   .   A   .   15   PHE   C   .   .   A   .   16   ILE   N   .   .   A   .   16   ILE   CA   .   .   A   .   16   ILE   C   .   .   .   15   .   C   .   .   .   .   .   16   .   N   .   .   .   .   .   16   .   CA   .   .   .   .   .   16   .   C   .   .   rr_1bnx   1    
     13   .   .   1   1   16   16   ILE   C   C   .   .   1   1   17   17   TYR   N   N   .   .   1   1   17   17   TYR   CA   C   .   .   1   1   17   17   TYR   C   C   .   -90.0    -30.0   .   .   .   A   .   16   ILE   C   .   .   A   .   17   TYR   N   .   .   A   .   17   TYR   CA   .   .   A   .   17   TYR   C   .   .   .   16   .   C   .   .   .   .   .   17   .   N   .   .   .   .   .   17   .   CA   .   .   .   .   .   17   .   C   .   .   rr_1bnx   1    
     14   .   .   1   1   17   17   TYR   C   C   .   .   1   1   18   18   PHE   N   N   .   .   1   1   18   18   PHE   CA   C   .   .   1   1   18   18   PHE   C   C   .   -90.0    -30.0   .   .   .   A   .   17   TYR   C   .   .   A   .   18   PHE   N   .   .   A   .   18   PHE   CA   .   .   A   .   18   PHE   C   .   .   .   17   .   C   .   .   .   .   .   18   .   N   .   .   .   .   .   18   .   CA   .   .   .   .   .   18   .   C   .   .   rr_1bnx   1    
     15   .   .   1   1   18   18   PHE   C   C   .   .   1   1   19   19   ALA   N   N   .   .   1   1   19   19   ALA   CA   C   .   .   1   1   19   19   ALA   C   C   .   -90.0    -30.0   .   .   .   A   .   18   PHE   C   .   .   A   .   19   ALA   N   .   .   A   .   19   ALA   CA   .   .   A   .   19   ALA   C   .   .   .   18   .   C   .   .   .   .   .   19   .   N   .   .   .   .   .   19   .   CA   .   .   .   .   .   19   .   C   .   .   rr_1bnx   1    
     16   .   .   1   1   19   19   ALA   C   C   .   .   1   1   20   20   ALA   N   N   .   .   1   1   20   20   ALA   CA   C   .   .   1   1   20   20   ALA   C   C   .   -90.0    -30.0   .   .   .   A   .   19   ALA   C   .   .   A   .   20   ALA   N   .   .   A   .   20   ALA   CA   .   .   A   .   20   ALA   C   .   .   .   19   .   C   .   .   .   .   .   20   .   N   .   .   .   .   .   20   .   CA   .   .   .   .   .   20   .   C   .   .   rr_1bnx   1    
     17   .   .   1   1   20   20   ALA   C   C   .   .   1   1   21   21   LEU   N   N   .   .   1   1   21   21   LEU   CA   C   .   .   1   1   21   21   LEU   C   C   .   -105.0   -35.0   .   .   .   A   .   20   ALA   C   .   .   A   .   21   LEU   N   .   .   A   .   21   LEU   CA   .   .   A   .   21   LEU   C   .   .   .   20   .   C   .   .   .   .   .   21   .   N   .   .   .   .   .   21   .   CA   .   .   .   .   .   21   .   C   .   .   rr_1bnx   1    
     18   .   .   1   1   21   21   LEU   C   C   .   .   1   1   22   22   SER   N   N   .   .   1   1   22   22   SER   CA   C   .   .   1   1   22   22   SER   C   C   .   -90.0    -30.0   .   .   .   A   .   21   LEU   C   .   .   A   .   22   SER   N   .   .   A   .   22   SER   CA   .   .   A   .   22   SER   C   .   .   .   21   .   C   .   .   .   .   .   22   .   N   .   .   .   .   .   22   .   CA   .   .   .   .   .   22   .   C   .   .   rr_1bnx   1    
     19   .   .   1   1   23   23   PRO   C   C   .   .   1   1   24   24   ALA   N   N   .   .   1   1   24   24   ALA   CA   C   .   .   1   1   24   24   ALA   C   C   .   -90.0    -30.0   .   .   .   A   .   23   PRO   C   .   .   A   .   24   ALA   N   .   .   A   .   24   ALA   CA   .   .   A   .   24   ALA   C   .   .   .   23   .   C   .   .   .   .   .   24   .   N   .   .   .   .   .   24   .   CA   .   .   .   .   .   24   .   C   .   .   rr_1bnx   1    
     20   .   .   1   1   24   24   ALA   C   C   .   .   1   1   25   25   ILE   N   N   .   .   1   1   25   25   ILE   CA   C   .   .   1   1   25   25   ILE   C   C   .   -90.0    -30.0   .   .   .   A   .   24   ALA   C   .   .   A   .   25   ILE   N   .   .   A   .   25   ILE   CA   .   .   A   .   25   ILE   C   .   .   .   24   .   C   .   .   .   .   .   25   .   N   .   .   .   .   .   25   .   CA   .   .   .   .   .   25   .   C   .   .   rr_1bnx   1    
     21   .   .   1   1   25   25   ILE   C   C   .   .   1   1   26   26   THR   N   N   .   .   1   1   26   26   THR   CA   C   .   .   1   1   26   26   THR   C   C   .   -90.0    -30.0   .   .   .   A   .   25   ILE   C   .   .   A   .   26   THR   N   .   .   A   .   26   THR   CA   .   .   A   .   26   THR   C   .   .   .   25   .   C   .   .   .   .   .   26   .   N   .   .   .   .   .   26   .   CA   .   .   .   .   .   26   .   C   .   .   rr_1bnx   1    
     22   .   .   1   1   26   26   THR   C   C   .   .   1   1   27   27   PHE   N   N   .   .   1   1   27   27   PHE   CA   C   .   .   1   1   27   27   PHE   C   C   .   -90.0    -30.0   .   .   .   A   .   26   THR   C   .   .   A   .   27   PHE   N   .   .   A   .   27   PHE   CA   .   .   A   .   27   PHE   C   .   .   .   26   .   C   .   .   .   .   .   27   .   N   .   .   .   .   .   27   .   CA   .   .   .   .   .   27   .   C   .   .   rr_1bnx   1    
     23   .   .   1   1   29   29   GLY   C   C   .   .   1   1   30   30   LEU   N   N   .   .   1   1   30   30   LEU   CA   C   .   .   1   1   30   30   LEU   C   C   .   -90.0    -30.0   .   .   .   A   .   29   GLY   C   .   .   A   .   30   LEU   N   .   .   A   .   30   LEU   CA   .   .   A   .   30   LEU   C   .   .   .   29   .   C   .   .   .   .   .   30   .   N   .   .   .   .   .   30   .   CA   .   .   .   .   .   30   .   C   .   .   rr_1bnx   1    
     24   .   .   1   1   30   30   LEU   C   C   .   .   1   1   31   31   LEU   N   N   .   .   1   1   31   31   LEU   CA   C   .   .   1   1   31   31   LEU   C   C   .   -90.0    -30.0   .   .   .   A   .   30   LEU   C   .   .   A   .   31   LEU   N   .   .   A   .   31   LEU   CA   .   .   A   .   31   LEU   C   .   .   .   30   .   C   .   .   .   .   .   31   .   N   .   .   .   .   .   31   .   CA   .   .   .   .   .   31   .   C   .   .   rr_1bnx   1    
     25   .   .   1   1   32   32   GLY   C   C   .   .   1   1   33   33   GLU   N   N   .   .   1   1   33   33   GLU   CA   C   .   .   1   1   33   33   GLU   C   C   .   -90.0    -30.0   .   .   .   A   .   32   GLY   C   .   .   A   .   33   GLU   N   .   .   A   .   33   GLU   CA   .   .   A   .   33   GLU   C   .   .   .   32   .   C   .   .   .   .   .   33   .   N   .   .   .   .   .   33   .   CA   .   .   .   .   .   33   .   C   .   .   rr_1bnx   1    
     26   .   .   1   1   33   33   GLU   C   C   .   .   1   1   34   34   LYS   N   N   .   .   1   1   34   34   LYS   CA   C   .   .   1   1   34   34   LYS   C   C   .   -160.0   -80.0   .   .   .   A   .   33   GLU   C   .   .   A   .   34   LYS   N   .   .   A   .   34   LYS   CA   .   .   A   .   34   LYS   C   .   .   .   33   .   C   .   .   .   .   .   34   .   N   .   .   .   .   .   34   .   CA   .   .   .   .   .   34   .   C   .   .   rr_1bnx   1    

   stop_

   loop_
      _TA_constraint_comment_org.ID
      _TA_constraint_comment_org.Comment_text
      _TA_constraint_comment_org.Comment_begin_line
      _TA_constraint_comment_org.Comment_begin_column
      _TA_constraint_comment_org.Comment_end_line
      _TA_constraint_comment_org.Comment_end_column
      _TA_constraint_comment_org.Entry_ID
      _TA_constraint_comment_org.Torsion_angle_constraint_list_ID

     1   
;
/mtgraf/usr/people/chambers/xplor31/xplor31/ovd1r/refineIII/ovd1r_dihe_ref3.tbl
phi restraints
assign (resid 1 and name c ) (resid 2 and name n )
(resid 2 and name ca) (resid 2 and name c ) 1.0 -70.0 35.0 2
assign (resid 2 and name c ) (resid 3 and name n )
(resid 3 and name ca) (resid 3 and name c ) 1.0 -60.0 35.0 2
;
1   1   6   81   rr_1bnx   1    

   stop_

save_

save_MR_file_comment_1
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_1
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  1
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            1
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             '*HEADER ELECTRON TRANSPORT 30-JUL-98 1BNX *TITLE STRUCTURAL STUDIES ON THE EFFECTS OF THE DELETION IN THE *TITLE 2 RED CELL ANION EXCHANGER (BAND3, AE1) ASSOCIATED WITH SOUTH *TITLE 3 EAST ASIAN OVALOCYTOSIS. *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: BAND 3; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: C-TERMINAL CYTOPLASM/FIRST MEMBRANE SPAN; *COMPND 5 SYNONYM: SAO, ANION EXCHANGE PROTEIN 1; *COMPND 6 ENGINEERED: YES; *COMPND 7 MUTATION: YES; *COMPND 8 OTHER_DETAILS: PEPTIDE CORRESPONDS TO THE SECTION R-389 -K- *COMPND 9 430 IN THE SAO MUTANT OF HUMAN BAND 3. *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHESIZED USING FMOC PEPTIDE STRATEGY. *KEYWDS HUMAN ERYTHROCYTE ANION TRANSPORTER, TRANSMEMBRANE, *KEYWDS 2 SYNTHETIC PEPTIDE, NMR *EXPDTA NMR, 21 STRUCTURES *AUTHOR E.J.CHAMBERS, G.B.BLOOMBERG, S.M.RING, M.J.A.TANNER *REVDAT 2 22-DEC-99 1BNX 4 HEADER COMPND REMARK JRNL *REVDAT 2 2 4 ATOM SOURCE SEQRES *REVDAT 1 05-AUG-98 1BNX 0'

save_

save_MR_file_comment_4
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_4
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  3
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            4
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'end set message=on echo=on end set message=off echo=off end clas seq'

save_

save_MR_file_comment_2
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_2
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  2
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            2
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'set message=off echo=off end restraints dihedral reset'

save_

save_MR_file_comment_8
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_8
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  5
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            8
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'clas intra'

save_

save_MR_file_comment_6
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_6
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  4
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            6
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'clas short'

save_

save_MR_file_comment_12
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_12
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  7
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            12
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'set message=on echo=on end'

save_

save_MR_file_comment_10
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_10
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_1bnx
   _Org_constr_file_comment.ID                  6
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            10
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             'clas hbon'

save_
