data_wwPDB_remediated_restraints_file_for_PDB_entry_2ab9

# This wwPDB archive file contains, for PDB entry 2ab9:
#
# - 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_2ab9
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 2ab9'
   _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 2ab9'
   _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   2ab9   'Master copy'   rr_2ab9    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_2ab9
   _Assembly.ID                    1
   _Assembly.Name                  2ab9
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Metal_ions            0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'all free'
   _Assembly.Molecular_mass        3365.8144

   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   'pro SFTI 1'   1   $pro_SFTI_1   A   .   no   .   .   .   .   .   .   rr_2ab9   1    

   stop_

save_

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

save_pro_SFTI_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     pro_SFTI_1
   _Entity.Entry_ID                         rr_2ab9
   _Entity.ID                               1
   _Entity.Name                             pro_SFTI_1
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code    
;
GYKTSISTITIEDNGRCTKS
IPPICFPDGRP
;
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Number_of_monomers               31
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'all free'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   3365.8144

   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    .   GLY   .   rr_2ab9   1    
     2    .   TYR   .   rr_2ab9   1    
     3    .   LYS   .   rr_2ab9   1    
     4    .   THR   .   rr_2ab9   1    
     5    .   SER   .   rr_2ab9   1    
     6    .   ILE   .   rr_2ab9   1    
     7    .   SER   .   rr_2ab9   1    
     8    .   THR   .   rr_2ab9   1    
     9    .   ILE   .   rr_2ab9   1    
     10   .   THR   .   rr_2ab9   1    
     11   .   ILE   .   rr_2ab9   1    
     12   .   GLU   .   rr_2ab9   1    
     13   .   ASP   .   rr_2ab9   1    
     14   .   ASN   .   rr_2ab9   1    
     15   .   GLY   .   rr_2ab9   1    
     16   .   ARG   .   rr_2ab9   1    
     17   .   CYS   .   rr_2ab9   1    
     18   .   THR   .   rr_2ab9   1    
     19   .   LYS   .   rr_2ab9   1    
     20   .   SER   .   rr_2ab9   1    
     21   .   ILE   .   rr_2ab9   1    
     22   .   PRO   .   rr_2ab9   1    
     23   .   PRO   .   rr_2ab9   1    
     24   .   ILE   .   rr_2ab9   1    
     25   .   CYS   .   rr_2ab9   1    
     26   .   PHE   .   rr_2ab9   1    
     27   .   PRO   .   rr_2ab9   1    
     28   .   ASP   .   rr_2ab9   1    
     29   .   GLY   .   rr_2ab9   1    
     30   .   ARG   .   rr_2ab9   1    
     31   .   PRO   .   rr_2ab9   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

     .   GLY   1    1    rr_2ab9   1    
     .   TYR   2    2    rr_2ab9   1    
     .   LYS   3    3    rr_2ab9   1    
     .   THR   4    4    rr_2ab9   1    
     .   SER   5    5    rr_2ab9   1    
     .   ILE   6    6    rr_2ab9   1    
     .   SER   7    7    rr_2ab9   1    
     .   THR   8    8    rr_2ab9   1    
     .   ILE   9    9    rr_2ab9   1    
     .   THR   10   10   rr_2ab9   1    
     .   ILE   11   11   rr_2ab9   1    
     .   GLU   12   12   rr_2ab9   1    
     .   ASP   13   13   rr_2ab9   1    
     .   ASN   14   14   rr_2ab9   1    
     .   GLY   15   15   rr_2ab9   1    
     .   ARG   16   16   rr_2ab9   1    
     .   CYS   17   17   rr_2ab9   1    
     .   THR   18   18   rr_2ab9   1    
     .   LYS   19   19   rr_2ab9   1    
     .   SER   20   20   rr_2ab9   1    
     .   ILE   21   21   rr_2ab9   1    
     .   PRO   22   22   rr_2ab9   1    
     .   PRO   23   23   rr_2ab9   1    
     .   ILE   24   24   rr_2ab9   1    
     .   CYS   25   25   rr_2ab9   1    
     .   PHE   26   26   rr_2ab9   1    
     .   PRO   27   27   rr_2ab9   1    
     .   ASP   28   28   rr_2ab9   1    
     .   GLY   29   29   rr_2ab9   1    
     .   ARG   30   30   rr_2ab9   1    
     .   PRO   31   31   rr_2ab9   1    

   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_2ab9
   _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  20

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_2ab9
   _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   2ab9.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0     rr_2ab9   1    
     1   2ab9.mr   .   .   XPLOR/CNS     2   'dihedral angle'         'Not applicable'   'Not applicable'   10    rr_2ab9   1    
     1   2ab9.mr   .   .   XPLOR/CNS     3   distance                 'hydrogen bond'    simple             6     rr_2ab9   1    
     1   2ab9.mr   .   .   XPLOR/CNS     4   distance                 NOE                simple             113   rr_2ab9   1    
     1   2ab9.mr   .   .   'MR format'   5   'nomenclature mapping'   'Not applicable'   'Not applicable'   0     rr_2ab9   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_4
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_4
   _Gen_dist_constraint_list.Entry_ID            rr_2ab9
   _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            4

   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_2ab9   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    TYR   HA    H   .   .   .   1   1   3    3    LYS   H      H   .   .   .   .   .   2.130   1.800   2.460   .   .   .   .   .   A   .   2    TYR   HA    .   .   A   .   3    LYS   H      .   .   .   2    .   HA     .   .   .   .   .   3    .   HN     .   .   rr_2ab9   1    
     2     1   .    .   1   1   3    3    LYS   H     H   .   .   .   1   1   2    2    TYR   HB2    H   .   .   .   .   .   3.500   2.425   4.575   .   .   .   .   .   A   .   3    LYS   H     .   .   A   .   2    TYR   HB2    .   .   .   3    .   HN     .   .   .   .   .   2    .   HB2    .   .   rr_2ab9   1    
     3     1   .    .   1   1   3    3    LYS   HG2   H   .   .   .   1   1   4    4    THR   H      H   .   .   .   .   .   3.650   1.800   5.500   .   .   .   .   .   A   .   3    LYS   HG2   .   .   A   .   4    THR   H      .   .   .   3    .   HG2    .   .   .   .   .   4    .   HN     .   .   rr_2ab9   1    
     4     1   .    .   1   1   4    4    THR   H     H   .   .   .   1   1   3    3    LYS   HG3    H   .   .   .   .   .   3.650   1.800   5.500   .   .   .   .   .   A   .   4    THR   H     .   .   A   .   3    LYS   HG3    .   .   .   4    .   HN     .   .   .   .   .   3    .   HG1    .   .   rr_2ab9   1    
     5     1   .    .   1   1   4    4    THR   H     H   .   .   .   1   1   3    3    LYS   HA     H   .   .   .   .   .   2.500   2.200   2.800   .   .   .   .   .   A   .   4    THR   H     .   .   A   .   3    LYS   HA     .   .   .   4    .   HN     .   .   .   .   .   3    .   HA     .   .   rr_2ab9   1    
     6     1   .    .   1   1   4    4    THR   HA    H   .   .   .   1   1   5    5    SER   H      H   .   .   .   .   .   3.100   2.800   3.400   .   .   .   .   .   A   .   4    THR   HA    .   .   A   .   5    SER   H      .   .   .   4    .   HA     .   .   .   .   .   5    .   HN     .   .   rr_2ab9   1    
     7     1   .    .   1   1   4    4    THR   H     H   .   .   .   1   1   5    5    SER   H      H   .   .   .   .   .   2.380   1.800   2.960   .   .   .   .   .   A   .   4    THR   H     .   .   A   .   5    SER   H      .   .   .   4    .   HN     .   .   .   .   .   5    .   HN     .   .   rr_2ab9   1    
     8     1   .    .   1   1   5    5    SER   H     H   .   .   .   1   1   4    4    THR   MG     H   .   .   .   .   .   3.495   1.800   5.190   .   .   .   .   .   A   .   5    SER   H     .   .   A   .   4    THR   MG     .   .   .   5    .   HN     .   .   .   .   .   4    .   HG2#   .   .   rr_2ab9   1    
     9     1   .    .   1   1   5    5    SER   H     H   .   .   .   1   1   4    4    THR   HB     H   .   .   .   .   .   2.425   1.800   3.050   .   .   .   .   .   A   .   5    SER   H     .   .   A   .   4    THR   HB     .   .   .   5    .   HN     .   .   .   .   .   4    .   HB     .   .   rr_2ab9   1    
     10    1   .    .   1   1   5    5    SER   HA    H   .   .   .   1   1   6    6    ILE   H      H   .   .   .   .   .   2.400   1.400   3.400   .   .   .   .   .   A   .   5    SER   HA    .   .   A   .   6    ILE   H      .   .   .   5    .   HA     .   .   .   .   .   6    .   HN     .   .   rr_2ab9   1    
     11    1   OR   .   1   1   6    6    ILE   H     H   .   .   .   1   1   5    5    SER   HB2    H   .   .   .   .   .   2.925   1.800   4.050   .   .   .   .   .   A   .   6    ILE   H     .   .   A   .   5    SER   HB2    .   .   .   6    .   HN     .   .   .   .   .   5    .   HB#    .   .   rr_2ab9   1    
     11    2   OR   .   1   1   6    6    ILE   H     H   .   .   .   1   1   5    5    SER   HB3    H   .   .   .   .   .   2.925   1.800   4.050   .   .   .   .   .   A   .   6    ILE   H     .   .   A   .   5    SER   HB3    .   .   .   6    .   HN     .   .   .   .   .   5    .   HB#    .   .   rr_2ab9   1    
     12    1   OR   .   1   1   6    6    ILE   MD    H   .   .   .   1   1   5    5    SER   HB2    H   .   .   .   .   .   4.600   1.800   7.400   .   .   .   .   .   A   .   6    ILE   MD    .   .   A   .   5    SER   HB2    .   .   .   6    .   HD1#   .   .   .   .   .   5    .   HB#    .   .   rr_2ab9   1    
     12    2   OR   .   1   1   5    5    SER   HB3   H   .   .   .   1   1   6    6    ILE   MD     H   .   .   .   .   .   4.600   1.800   7.400   .   .   .   .   .   A   .   5    SER   HB3   .   .   A   .   6    ILE   MD     .   .   .   5    .   HB#    .   .   .   .   .   6    .   HD1#   .   .   rr_2ab9   1    
     13    1   OR   .   1   1   6    6    ILE   MG    H   .   .   .   1   1   5    5    SER   HB2    H   .   .   .   .   .   4.430   1.800   7.060   .   .   .   .   .   A   .   6    ILE   MG    .   .   A   .   5    SER   HB2    .   .   .   6    .   HG2#   .   .   .   .   .   5    .   HB#    .   .   rr_2ab9   1    
     13    2   OR   .   1   1   5    5    SER   HB3   H   .   .   .   1   1   6    6    ILE   MG     H   .   .   .   .   .   4.430   1.800   7.060   .   .   .   .   .   A   .   5    SER   HB3   .   .   A   .   6    ILE   MG     .   .   .   5    .   HB#    .   .   .   .   .   6    .   HG2#   .   .   rr_2ab9   1    
     14    1   .    .   1   1   6    6    ILE   HA    H   .   .   .   1   1   7    7    SER   H      H   .   .   .   .   .   2.500   2.200   2.800   .   .   .   .   .   A   .   6    ILE   HA    .   .   A   .   7    SER   H      .   .   .   6    .   HA     .   .   .   .   .   7    .   HN     .   .   rr_2ab9   1    
     15    1   OR   .   1   1   7    7    SER   H     H   .   .   .   1   1   6    6    ILE   HG12   H   .   .   .   .   .   3.840   1.800   5.880   .   .   .   .   .   A   .   7    SER   H     .   .   A   .   6    ILE   HG12   .   .   .   7    .   HN     .   .   .   .   .   6    .   HG1#   .   .   rr_2ab9   1    
     15    2   OR   .   1   1   7    7    SER   H     H   .   .   .   1   1   6    6    ILE   HG13   H   .   .   .   .   .   3.840   1.800   5.880   .   .   .   .   .   A   .   7    SER   H     .   .   A   .   6    ILE   HG13   .   .   .   7    .   HN     .   .   .   .   .   6    .   HG1#   .   .   rr_2ab9   1    
     16    1   .    .   1   1   6    6    ILE   MG    H   .   .   .   1   1   7    7    SER   H      H   .   .   .   .   .   3.185   1.800   4.570   .   .   .   .   .   A   .   6    ILE   MG    .   .   A   .   7    SER   H      .   .   .   6    .   HG2#   .   .   .   .   .   7    .   HN     .   .   rr_2ab9   1    
     17    1   .    .   1   1   6    6    ILE   H     H   .   .   .   1   1   7    7    SER   H      H   .   .   .   .   .   4.500   4.200   4.800   .   .   .   .   .   A   .   6    ILE   H     .   .   A   .   7    SER   H      .   .   .   6    .   HN     .   .   .   .   .   7    .   HN     .   .   rr_2ab9   1    
     18    1   .    .   1   1   7    7    SER   HA    H   .   .   .   1   1   8    8    THR   H      H   .   .   .   .   .   2.400   2.100   2.700   .   .   .   .   .   A   .   7    SER   HA    .   .   A   .   8    THR   H      .   .   .   7    .   HA     .   .   .   .   .   8    .   HN     .   .   rr_2ab9   1    
     19    1   .    .   1   1   8    8    THR   HA    H   .   .   .   1   1   9    9    ILE   H      H   .   .   .   .   .   2.115   1.800   2.430   .   .   .   .   .   A   .   8    THR   HA    .   .   A   .   9    ILE   H      .   .   .   8    .   HA     .   .   .   .   .   9    .   HN     .   .   rr_2ab9   1    
     20    1   OR   .   1   1   8    8    THR   H     H   .   .   .   1   1   9    9    ILE   HG12   H   .   .   .   .   .   4.075   1.800   6.350   .   .   .   .   .   A   .   8    THR   H     .   .   A   .   9    ILE   HG12   .   .   .   8    .   HN     .   .   .   .   .   9    .   HG1#   .   .   rr_2ab9   1    
     20    2   OR   .   1   1   8    8    THR   H     H   .   .   .   1   1   9    9    ILE   HG13   H   .   .   .   .   .   4.075   1.800   6.350   .   .   .   .   .   A   .   8    THR   H     .   .   A   .   9    ILE   HG13   .   .   .   8    .   HN     .   .   .   .   .   9    .   HG1#   .   .   rr_2ab9   1    
     21    1   .    .   1   1   9    9    ILE   HA    H   .   .   .   1   1   10   10   THR   H      H   .   .   .   .   .   3.115   2.800   3.430   .   .   .   .   .   A   .   9    ILE   HA    .   .   A   .   10   THR   H      .   .   .   9    .   HA     .   .   .   .   .   10   .   HN     .   .   rr_2ab9   1    
     22    1   .    .   1   1   10   10   THR   H     H   .   .   .   1   1   9    9    ILE   HB     H   .   .   .   .   .   2.365   1.800   2.930   .   .   .   .   .   A   .   10   THR   H     .   .   A   .   9    ILE   HB     .   .   .   10   .   HN     .   .   .   .   .   9    .   HB     .   .   rr_2ab9   1    
     23    1   .    .   1   1   9    9    ILE   H     H   .   .   .   1   1   10   10   THR   H      H   .   .   .   .   .   3.000   2.405   3.595   .   .   .   .   .   A   .   9    ILE   H     .   .   A   .   10   THR   H      .   .   .   9    .   HN     .   .   .   .   .   10   .   HN     .   .   rr_2ab9   1    
     24    1   .    .   1   1   10   10   THR   HA    H   .   .   .   1   1   11   11   ILE   H      H   .   .   .   .   .   3.500   3.140   3.860   .   .   .   .   .   A   .   10   THR   HA    .   .   A   .   11   ILE   H      .   .   .   10   .   HA     .   .   .   .   .   11   .   HN     .   .   rr_2ab9   1    
     25    1   OR   .   1   1   10   10   THR   HB    H   .   .   .   1   1   11   11   ILE   HG12   H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   10   THR   HB    .   .   A   .   11   ILE   HG12   .   .   .   10   .   HB     .   .   .   .   .   11   .   HG1#   .   .   rr_2ab9   1    
     25    2   OR   .   1   1   10   10   THR   HB    H   .   .   .   1   1   11   11   ILE   HG13   H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   10   THR   HB    .   .   A   .   11   ILE   HG13   .   .   .   10   .   HB     .   .   .   .   .   11   .   HG1#   .   .   rr_2ab9   1    
     26    1   .    .   1   1   11   11   ILE   HA    H   .   .   .   1   1   12   12   GLU   H      H   .   .   .   .   .   2.100   1.800   2.400   .   .   .   .   .   A   .   11   ILE   HA    .   .   A   .   12   GLU   H      .   .   .   11   .   HA     .   .   .   .   .   12   .   HN     .   .   rr_2ab9   1    
     27    1   .    .   1   1   12   12   GLU   H     H   .   .   .   1   1   11   11   ILE   HB     H   .   .   .   .   .   2.335   1.800   2.870   .   .   .   .   .   A   .   12   GLU   H     .   .   A   .   11   ILE   HB     .   .   .   12   .   HN     .   .   .   .   .   11   .   HB     .   .   rr_2ab9   1    
     28    1   .    .   1   1   12   12   GLU   H     H   .   .   .   1   1   11   11   ILE   MG     H   .   .   .   .   .   3.340   1.800   4.880   .   .   .   .   .   A   .   12   GLU   H     .   .   A   .   11   ILE   MG     .   .   .   12   .   HN     .   .   .   .   .   11   .   HG2#   .   .   rr_2ab9   1    
     29    1   .    .   1   1   12   12   GLU   H     H   .   .   .   1   1   11   11   ILE   MD     H   .   .   .   .   .   3.110   1.800   4.420   .   .   .   .   .   A   .   12   GLU   H     .   .   A   .   11   ILE   MD     .   .   .   12   .   HN     .   .   .   .   .   11   .   HD1#   .   .   rr_2ab9   1    
     30    1   .    .   1   1   12   12   GLU   HA    H   .   .   .   1   1   13   13   ASP   H      H   .   .   .   .   .   2.490   2.190   2.790   .   .   .   .   .   A   .   12   GLU   HA    .   .   A   .   13   ASP   H      .   .   .   12   .   HA     .   .   .   .   .   13   .   HN     .   .   rr_2ab9   1    
     31    1   .    .   1   1   13   13   ASP   H     H   .   .   .   1   1   12   12   GLU   HB2    H   .   .   .   .   .   3.640   2.800   4.480   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   12   GLU   HB2    .   .   .   13   .   HN     .   .   .   .   .   12   .   HB2    .   .   rr_2ab9   1    
     32    1   .    .   1   1   13   13   ASP   H     H   .   .   .   1   1   12   12   GLU   HB3    H   .   .   .   .   .   3.705   2.800   4.610   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   12   GLU   HB3    .   .   .   13   .   HN     .   .   .   .   .   12   .   HB1    .   .   rr_2ab9   1    
     33    1   OR   .   1   1   13   13   ASP   H     H   .   .   .   1   1   12   12   GLU   HG2    H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   12   GLU   HG2    .   .   .   13   .   HN     .   .   .   .   .   12   .   HG#    .   .   rr_2ab9   1    
     33    2   OR   .   1   1   13   13   ASP   H     H   .   .   .   1   1   12   12   GLU   HG3    H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   12   GLU   HG3    .   .   .   13   .   HN     .   .   .   .   .   12   .   HG#    .   .   rr_2ab9   1    
     34    1   .    .   1   1   13   13   ASP   HA    H   .   .   .   1   1   14   14   ASN   H      H   .   .   .   .   .   2.535   2.000   3.070   .   .   .   .   .   A   .   13   ASP   HA    .   .   A   .   14   ASN   H      .   .   .   13   .   HA     .   .   .   .   .   14   .   HN     .   .   rr_2ab9   1    
     35    1   .    .   1   1   13   13   ASP   H     H   .   .   .   1   1   14   14   ASN   H      H   .   .   .   .   .   4.000   3.435   4.565   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   14   ASN   H      .   .   .   13   .   HN     .   .   .   .   .   14   .   HN     .   .   rr_2ab9   1    
     36    1   .    .   1   1   14   14   ASN   HA    H   .   .   .   1   1   15   15   GLY   H      H   .   .   .   .   .   2.610   1.800   3.420   .   .   .   .   .   A   .   14   ASN   HA    .   .   A   .   15   GLY   H      .   .   .   14   .   HA     .   .   .   .   .   15   .   HN     .   .   rr_2ab9   1    
     37    1   OR   .   1   1   16   16   ARG   H     H   .   .   .   1   1   15   15   GLY   HA2    H   .   .   .   .   .   2.610   1.800   3.420   .   .   .   .   .   A   .   16   ARG   H     .   .   A   .   15   GLY   HA2    .   .   .   16   .   HN     .   .   .   .   .   15   .   HA#    .   .   rr_2ab9   1    
     37    2   OR   .   1   1   15   15   GLY   HA3   H   .   .   .   1   1   16   16   ARG   H      H   .   .   .   .   .   2.610   1.800   3.420   .   .   .   .   .   A   .   15   GLY   HA3   .   .   A   .   16   ARG   H      .   .   .   15   .   HA#    .   .   .   .   .   16   .   HN     .   .   rr_2ab9   1    
     38    1   .    .   1   1   16   16   ARG   HG3   H   .   .   .   1   1   17   17   CYS   H      H   .   .   .   .   .   3.650   1.800   5.500   .   .   .   .   .   A   .   16   ARG   HG3   .   .   A   .   17   CYS   H      .   .   .   16   .   HG1    .   .   .   .   .   17   .   HN     .   .   rr_2ab9   1    
     39    1   .    .   1   1   17   17   CYS   H     H   .   .   .   1   1   16   16   ARG   HB2    H   .   .   .   .   .   3.550   2.600   4.500   .   .   .   .   .   A   .   17   CYS   H     .   .   A   .   16   ARG   HB2    .   .   .   17   .   HN     .   .   .   .   .   16   .   HB2    .   .   rr_2ab9   1    
     40    1   .    .   1   1   17   17   CYS   H     H   .   .   .   1   1   16   16   ARG   HA     H   .   .   .   .   .   2.300   1.830   2.770   .   .   .   .   .   A   .   17   CYS   H     .   .   A   .   16   ARG   HA     .   .   .   17   .   HN     .   .   .   .   .   16   .   HA     .   .   rr_2ab9   1    
     41    1   .    .   1   1   17   17   CYS   HA    H   .   .   .   1   1   18   18   THR   H      H   .   .   .   .   .   2.240   1.770   2.710   .   .   .   .   .   A   .   17   CYS   HA    .   .   A   .   18   THR   H      .   .   .   17   .   HA     .   .   .   .   .   18   .   HN     .   .   rr_2ab9   1    
     42    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   17   17   CYS   HB2    H   .   .   .   .   .   3.045   1.800   4.290   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   17   CYS   HB2    .   .   .   18   .   HN     .   .   .   .   .   17   .   HB2    .   .   rr_2ab9   1    
     43    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   17   17   CYS   HB3    H   .   .   .   .   .   2.225   1.400   3.050   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   17   CYS   HB3    .   .   .   18   .   HN     .   .   .   .   .   17   .   HB1    .   .   rr_2ab9   1    
     44    1   OR   .   1   1   17   17   CYS   HB3   H   .   .   .   1   1   23   23   PRO   HB2    H   .   .   .   .   .   3.000   0.710   5.290   .   .   .   .   .   A   .   17   CYS   HB3   .   .   A   .   23   PRO   HB2    .   .   .   17   .   HB1    .   .   .   .   .   23   .   HB#    .   .   rr_2ab9   1    
     44    2   OR   .   1   1   17   17   CYS   HB3   H   .   .   .   1   1   23   23   PRO   HB3    H   .   .   .   .   .   3.000   0.710   5.290   .   .   .   .   .   A   .   17   CYS   HB3   .   .   A   .   23   PRO   HB3    .   .   .   17   .   HB1    .   .   .   .   .   23   .   HB#    .   .   rr_2ab9   1    
     45    1   .    .   1   1   17   17   CYS   HA    H   .   .   .   1   1   24   24   ILE   H      H   .   .   .   .   .   4.090   2.800   5.380   .   .   .   .   .   A   .   17   CYS   HA    .   .   A   .   24   ILE   H      .   .   .   17   .   HA     .   .   .   .   .   24   .   HN     .   .   rr_2ab9   1    
     46    1   .    .   1   1   17   17   CYS   HB3   H   .   .   .   1   1   24   24   ILE   H      H   .   .   .   .   .   3.650   1.800   5.500   .   .   .   .   .   A   .   17   CYS   HB3   .   .   A   .   24   ILE   H      .   .   .   17   .   HB1    .   .   .   .   .   24   .   HN     .   .   rr_2ab9   1    
     47    1   .    .   1   1   17   17   CYS   HA    H   .   .   .   1   1   25   25   CYS   HA     H   .   .   .   .   .   2.500   1.735   3.265   .   .   .   .   .   A   .   17   CYS   HA    .   .   A   .   25   CYS   HA     .   .   .   17   .   HA     .   .   .   .   .   25   .   HA     .   .   rr_2ab9   1    
     48    1   .    .   1   1   17   17   CYS   HB2   H   .   .   .   1   1   25   25   CYS   HA     H   .   .   .   .   .   4.300   4.000   4.600   .   .   .   .   .   A   .   17   CYS   HB2   .   .   A   .   25   CYS   HA     .   .   .   17   .   HB2    .   .   .   .   .   25   .   HA     .   .   rr_2ab9   1    
     49    1   .    .   1   1   17   17   CYS   HA    H   .   .   .   1   1   26   26   PHE   H      H   .   .   .   .   .   3.000   1.800   4.200   .   .   .   .   .   A   .   17   CYS   HA    .   .   A   .   26   PHE   H      .   .   .   17   .   HA     .   .   .   .   .   26   .   HN     .   .   rr_2ab9   1    
     50    1   .    .   1   1   18   18   THR   HA    H   .   .   .   1   1   19   19   LYS   H      H   .   .   .   .   .   2.130   1.800   2.460   .   .   .   .   .   A   .   18   THR   HA    .   .   A   .   19   LYS   H      .   .   .   18   .   HA     .   .   .   .   .   19   .   HN     .   .   rr_2ab9   1    
     51    1   .    .   1   1   19   19   LYS   H     H   .   .   .   1   1   18   18   THR   HB     H   .   .   .   .   .   2.380   2.000   2.760   .   .   .   .   .   A   .   19   LYS   H     .   .   A   .   18   THR   HB     .   .   .   19   .   HN     .   .   .   .   .   18   .   HB     .   .   rr_2ab9   1    
     52    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   19   19   LYS   H      H   .   .   .   .   .   4.625   3.800   5.450   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   19   LYS   H      .   .   .   18   .   HN     .   .   .   .   .   19   .   HN     .   .   rr_2ab9   1    
     53    1   .    .   1   1   18   18   THR   HB    H   .   .   .   1   1   20   20   SER   H      H   .   .   .   .   .   2.535   1.800   3.270   .   .   .   .   .   A   .   18   THR   HB    .   .   A   .   20   SER   H      .   .   .   18   .   HB     .   .   .   .   .   20   .   HN     .   .   rr_2ab9   1    
     54    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   23   23   PRO   HA     H   .   .   .   .   .   3.500   2.345   4.655   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   23   PRO   HA     .   .   .   18   .   HN     .   .   .   .   .   23   .   HA     .   .   rr_2ab9   1    
     55    1   OR   .   1   1   18   18   THR   H     H   .   .   .   1   1   23   23   PRO   HB2    H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   23   PRO   HB2    .   .   .   18   .   HN     .   .   .   .   .   23   .   HB#    .   .   rr_2ab9   1    
     55    2   OR   .   1   1   18   18   THR   H     H   .   .   .   1   1   23   23   PRO   HB3    H   .   .   .   .   .   4.090   1.800   6.380   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   23   PRO   HB3    .   .   .   18   .   HN     .   .   .   .   .   23   .   HB#    .   .   rr_2ab9   1    
     56    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   24   24   ILE   H      H   .   .   .   .   .   2.820   2.100   3.540   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   24   ILE   H      .   .   .   18   .   HN     .   .   .   .   .   24   .   HN     .   .   rr_2ab9   1    
     57    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   24   24   ILE   MG     H   .   .   .   .   .   6.565   4.200   8.930   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   24   ILE   MG     .   .   .   18   .   HN     .   .   .   .   .   24   .   HG2#   .   .   rr_2ab9   1    
     58    1   .    .   1   1   18   18   THR   H     H   .   .   .   1   1   25   25   CYS   HA     H   .   .   .   .   .   2.905   1.800   4.010   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   25   CYS   HA     .   .   .   18   .   HN     .   .   .   .   .   25   .   HA     .   .   rr_2ab9   1    
     59    1   .    .   1   1   20   20   SER   H     H   .   .   .   1   1   19   19   LYS   HA     H   .   .   .   .   .   2.270   1.800   2.740   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   19   LYS   HA     .   .   .   20   .   HN     .   .   .   .   .   19   .   HA     .   .   rr_2ab9   1    
     60    1   .    .   1   1   19   19   LYS   H     H   .   .   .   1   1   20   20   SER   H      H   .   .   .   .   .   2.810   2.200   3.420   .   .   .   .   .   A   .   19   LYS   H     .   .   A   .   20   SER   H      .   .   .   19   .   HN     .   .   .   .   .   20   .   HN     .   .   rr_2ab9   1    
     61    1   OR   .   1   1   20   20   SER   H     H   .   .   .   1   1   19   19   LYS   HB2    H   .   .   .   .   .   4.145   2.400   5.890   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   19   LYS   HB2    .   .   .   20   .   HN     .   .   .   .   .   19   .   HB#    .   .   rr_2ab9   1    
     61    2   OR   .   1   1   20   20   SER   H     H   .   .   .   1   1   19   19   LYS   HB3    H   .   .   .   .   .   4.145   2.400   5.890   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   19   LYS   HB3    .   .   .   20   .   HN     .   .   .   .   .   19   .   HB#    .   .   rr_2ab9   1    
     62    1   OR   .   1   1   20   20   SER   H     H   .   .   .   1   1   19   19   LYS   HD2    H   .   .   .   .   .   4.090   3.480   4.700   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   19   LYS   HD2    .   .   .   20   .   HN     .   .   .   .   .   19   .   HD#    .   .   rr_2ab9   1    
     62    2   OR   .   1   1   20   20   SER   H     H   .   .   .   1   1   19   19   LYS   HD3    H   .   .   .   .   .   4.090   3.480   4.700   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   19   LYS   HD3    .   .   .   20   .   HN     .   .   .   .   .   19   .   HD#    .   .   rr_2ab9   1    
     63    1   .    .   1   1   20   20   SER   HB3   H   .   .   .   1   1   21   21   ILE   H      H   .   .   .   .   .   2.410   1.800   3.020   .   .   .   .   .   A   .   20   SER   HB3   .   .   A   .   21   ILE   H      .   .   .   20   .   HB1    .   .   .   .   .   21   .   HN     .   .   rr_2ab9   1    
     64    1   .    .   1   1   21   21   ILE   H     H   .   .   .   1   1   20   20   SER   HB2    H   .   .   .   .   .   2.610   2.000   3.220   .   .   .   .   .   A   .   21   ILE   H     .   .   A   .   20   SER   HB2    .   .   .   21   .   HN     .   .   .   .   .   20   .   HB2    .   .   rr_2ab9   1    
     65    1   .    .   1   1   20   20   SER   H     H   .   .   .   1   1   21   21   ILE   H      H   .   .   .   .   .   3.570   2.400   4.740   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   21   ILE   H      .   .   .   20   .   HN     .   .   .   .   .   21   .   HN     .   .   rr_2ab9   1    
     66    1   .    .   1   1   21   21   ILE   H     H   .   .   .   1   1   20   20   SER   HA     H   .   .   .   .   .   2.195   1.800   2.590   .   .   .   .   .   A   .   21   ILE   H     .   .   A   .   20   SER   HA     .   .   .   21   .   HN     .   .   .   .   .   20   .   HA     .   .   rr_2ab9   1    
     67    1   .    .   1   1   20   20   SER   H     H   .   .   .   1   1   23   23   PRO   HA     H   .   .   .   .   .   2.535   1.800   3.270   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   23   PRO   HA     .   .   .   20   .   HN     .   .   .   .   .   23   .   HA     .   .   rr_2ab9   1    
     68    1   .    .   1   1   20   20   SER   H     H   .   .   .   1   1   23   23   PRO   HG3    H   .   .   .   .   .   0.000   0.000   4.000   .   .   .   .   .   A   .   20   SER   H     .   .   A   .   23   PRO   HG3    .   .   .   20   .   HN     .   .   .   .   .   23   .   HG1    .   .   rr_2ab9   1    
     69    1   .    .   1   1   24   24   ILE   H     H   .   .   .   1   1   20   20   SER   H      H   .   .   .   .   .   4.000   2.925   5.075   .   .   .   .   .   A   .   24   ILE   H     .   .   A   .   20   SER   H      .   .   .   24   .   HN     .   .   .   .   .   20   .   HN     .   .   rr_2ab9   1    
     70    1   .    .   1   1   21   21   ILE   HA    H   .   .   .   1   1   22   22   PRO   HA     H   .   .   .   .   .   2.000   1.700   2.300   .   .   .   .   .   A   .   21   ILE   HA    .   .   A   .   22   PRO   HA     .   .   .   21   .   HA     .   .   .   .   .   22   .   HA     .   .   rr_2ab9   1    
     71    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   21   21   ILE   HB     H   .   .   .   .   .   3.280   1.800   4.760   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   21   ILE   HB     .   .   .   22   .   HA     .   .   .   .   .   21   .   HB     .   .   rr_2ab9   1    
     72    1   .    .   1   1   21   21   ILE   H     H   .   .   .   1   1   22   22   PRO   HA     H   .   .   .   .   .   4.500   3.330   5.670   .   .   .   .   .   A   .   21   ILE   H     .   .   A   .   22   PRO   HA     .   .   .   21   .   HN     .   .   .   .   .   22   .   HA     .   .   rr_2ab9   1    
     73    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   21   21   ILE   MD     H   .   .   .   .   .   2.770   1.800   3.740   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   21   ILE   MD     .   .   .   22   .   HA     .   .   .   .   .   21   .   HD1#   .   .   rr_2ab9   1    
     74    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   21   21   ILE   MG     H   .   .   .   .   .   2.800   1.300   4.300   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   21   ILE   MG     .   .   .   22   .   HA     .   .   .   .   .   21   .   HG2#   .   .   rr_2ab9   1    
     75    1   .    .   1   1   21   21   ILE   HA    H   .   .   .   1   1   23   23   PRO   HD3    H   .   .   .   .   .   2.000   1.700   2.300   .   .   .   .   .   A   .   21   ILE   HA    .   .   A   .   23   PRO   HD3    .   .   .   21   .   HA     .   .   .   .   .   23   .   HD1    .   .   rr_2ab9   1    
     76    1   .    .   1   1   21   21   ILE   HA    H   .   .   .   1   1   23   23   PRO   HD2    H   .   .   .   .   .   4.920   3.800   6.040   .   .   .   .   .   A   .   21   ILE   HA    .   .   A   .   23   PRO   HD2    .   .   .   21   .   HA     .   .   .   .   .   23   .   HD2    .   .   rr_2ab9   1    
     77    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   23   23   PRO   HD2    H   .   .   .   .   .   2.630   2.300   2.960   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   23   PRO   HD2    .   .   .   22   .   HA     .   .   .   .   .   23   .   HD2    .   .   rr_2ab9   1    
     78    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   23   23   PRO   HD3    H   .   .   .   .   .   1.815   0.800   2.830   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   23   PRO   HD3    .   .   .   22   .   HA     .   .   .   .   .   23   .   HD1    .   .   rr_2ab9   1    
     79    1   .    .   1   1   23   23   PRO   HG3   H   .   .   .   1   1   22   22   PRO   HA     H   .   .   .   .   .   3.800   2.300   5.300   .   .   .   .   .   A   .   23   PRO   HG3   .   .   A   .   22   PRO   HA     .   .   .   23   .   HG1    .   .   .   .   .   22   .   HA     .   .   rr_2ab9   1    
     80    1   .    .   1   1   22   22   PRO   HA    H   .   .   .   1   1   23   23   PRO   HG2    H   .   .   .   .   .   3.800   2.300   5.300   .   .   .   .   .   A   .   22   PRO   HA    .   .   A   .   23   PRO   HG2    .   .   .   22   .   HA     .   .   .   .   .   23   .   HG2    .   .   rr_2ab9   1    
     81    1   .    .   1   1   22   22   PRO   HD3   H   .   .   .   1   1   30   30   ARG   HB3    H   .   .   .   .   .   3.875   1.800   5.950   .   .   .   .   .   A   .   22   PRO   HD3   .   .   A   .   30   ARG   HB3    .   .   .   22   .   HD1    .   .   .   .   .   30   .   HB1    .   .   rr_2ab9   1    
     82    1   .    .   1   1   22   22   PRO   HD3   H   .   .   .   1   1   30   30   ARG   HB2    H   .   .   .   .   .   3.875   1.800   5.950   .   .   .   .   .   A   .   22   PRO   HD3   .   .   A   .   30   ARG   HB2    .   .   .   22   .   HD1    .   .   .   .   .   30   .   HB2    .   .   rr_2ab9   1    
     83    1   .    .   1   1   30   30   ARG   HB2   H   .   .   .   1   1   22   22   PRO   HD2    H   .   .   .   .   .   3.875   1.800   5.950   .   .   .   .   .   A   .   30   ARG   HB2   .   .   A   .   22   PRO   HD2    .   .   .   30   .   HB2    .   .   .   .   .   22   .   HD2    .   .   rr_2ab9   1    
     84    1   .    .   1   1   30   30   ARG   HB3   H   .   .   .   1   1   22   22   PRO   HD2    H   .   .   .   .   .   3.875   1.800   5.950   .   .   .   .   .   A   .   30   ARG   HB3   .   .   A   .   22   PRO   HD2    .   .   .   30   .   HB1    .   .   .   .   .   22   .   HD2    .   .   rr_2ab9   1    
     85    1   .    .   1   1   24   24   ILE   H     H   .   .   .   1   1   23   23   PRO   HA     H   .   .   .   .   .   2.190   1.890   2.490   .   .   .   .   .   A   .   24   ILE   H     .   .   A   .   23   PRO   HA     .   .   .   24   .   HN     .   .   .   .   .   23   .   HA     .   .   rr_2ab9   1    
     86    1   .    .   1   1   24   24   ILE   H     H   .   .   .   1   1   23   23   PRO   HG3    H   .   .   .   .   .   3.870   1.800   5.940   .   .   .   .   .   A   .   24   ILE   H     .   .   A   .   23   PRO   HG3    .   .   .   24   .   HN     .   .   .   .   .   23   .   HG1    .   .   rr_2ab9   1    
     87    1   .    .   1   1   24   24   ILE   HA    H   .   .   .   1   1   25   25   CYS   H      H   .   .   .   .   .   2.100   1.800   2.400   .   .   .   .   .   A   .   24   ILE   HA    .   .   A   .   25   CYS   H      .   .   .   24   .   HA     .   .   .   .   .   25   .   HN     .   .   rr_2ab9   1    
     88    1   .    .   1   1   25   25   CYS   H     H   .   .   .   1   1   24   24   ILE   HB     H   .   .   .   .   .   2.750   1.800   3.700   .   .   .   .   .   A   .   25   CYS   H     .   .   A   .   24   ILE   HB     .   .   .   25   .   HN     .   .   .   .   .   24   .   HB     .   .   rr_2ab9   1    
     89    1   .    .   1   1   25   25   CYS   H     H   .   .   .   1   1   24   24   ILE   MD     H   .   .   .   .   .   4.165   1.800   6.530   .   .   .   .   .   A   .   25   CYS   H     .   .   A   .   24   ILE   MD     .   .   .   25   .   HN     .   .   .   .   .   24   .   HD1#   .   .   rr_2ab9   1    
     90    1   .    .   1   1   24   24   ILE   MG    H   .   .   .   1   1   25   25   CYS   H      H   .   .   .   .   .   3.265   1.800   4.730   .   .   .   .   .   A   .   24   ILE   MG    .   .   A   .   25   CYS   H      .   .   .   24   .   HG2#   .   .   .   .   .   25   .   HN     .   .   rr_2ab9   1    
     91    1   .    .   1   1   24   24   ILE   HB    H   .   .   .   1   1   26   26   PHE   QD     H   .   .   .   .   .   4.245   1.800   6.690   .   .   .   .   .   A   .   24   ILE   HB    .   .   A   .   26   PHE   QD     .   .   .   24   .   HB     .   .   .   .   .   26   .   HD#    .   .   rr_2ab9   1    
     92    1   .    .   1   1   24   24   ILE   MD    H   .   .   .   1   1   26   26   PHE   QD     H   .   .   .   .   .   5.225   1.800   8.650   .   .   .   .   .   A   .   24   ILE   MD    .   .   A   .   26   PHE   QD     .   .   .   24   .   HD1#   .   .   .   .   .   26   .   HD#    .   .   rr_2ab9   1    
     93    1   .    .   1   1   24   24   ILE   MD    H   .   .   .   1   1   26   26   PHE   QE     H   .   .   .   .   .   5.225   1.800   8.650   .   .   .   .   .   A   .   24   ILE   MD    .   .   A   .   26   PHE   QE     .   .   .   24   .   HD1#   .   .   .   .   .   26   .   HE#    .   .   rr_2ab9   1    
     94    1   .    .   1   1   24   24   ILE   MG    H   .   .   .   1   1   26   26   PHE   QD     H   .   .   .   .   .   4.730   1.800   7.660   .   .   .   .   .   A   .   24   ILE   MG    .   .   A   .   26   PHE   QD     .   .   .   24   .   HG22   .   .   .   .   .   26   .   HD#    .   .   rr_2ab9   1    
     95    1   .    .   1   1   24   24   ILE   MG    H   .   .   .   1   1   26   26   PHE   QE     H   .   .   .   .   .   4.225   0.800   7.650   .   .   .   .   .   A   .   24   ILE   MG    .   .   A   .   26   PHE   QE     .   .   .   24   .   HG22   .   .   .   .   .   26   .   HE#    .   .   rr_2ab9   1    
     96    1   OR   .   1   1   26   26   PHE   QD    H   .   .   .   1   1   24   24   ILE   HG12   H   .   .   .   .   .   3.375   0.800   5.950   .   .   .   .   .   A   .   26   PHE   QD    .   .   A   .   24   ILE   HG12   .   .   .   26   .   HD#    .   .   .   .   .   24   .   HG1#   .   .   rr_2ab9   1    
     96    2   OR   .   1   1   26   26   PHE   QD    H   .   .   .   1   1   24   24   ILE   HG13   H   .   .   .   .   .   3.375   0.800   5.950   .   .   .   .   .   A   .   26   PHE   QD    .   .   A   .   24   ILE   HG13   .   .   .   26   .   HD#    .   .   .   .   .   24   .   HG1#   .   .   rr_2ab9   1    
     97    1   OR   .   1   1   26   26   PHE   QE    H   .   .   .   1   1   24   24   ILE   HG12   H   .   .   .   .   .   4.150   0.800   7.500   .   .   .   .   .   A   .   26   PHE   QE    .   .   A   .   24   ILE   HG12   .   .   .   26   .   HE#    .   .   .   .   .   24   .   HG1#   .   .   rr_2ab9   1    
     97    2   OR   .   1   1   26   26   PHE   QE    H   .   .   .   1   1   24   24   ILE   HG13   H   .   .   .   .   .   4.150   0.800   7.500   .   .   .   .   .   A   .   26   PHE   QE    .   .   A   .   24   ILE   HG13   .   .   .   26   .   HE#    .   .   .   .   .   24   .   HG1#   .   .   rr_2ab9   1    
     98    1   .    .   1   1   25   25   CYS   HA    H   .   .   .   1   1   26   26   PHE   H      H   .   .   .   .   .   2.270   1.800   2.740   .   .   .   .   .   A   .   25   CYS   HA    .   .   A   .   26   PHE   H      .   .   .   25   .   HA     .   .   .   .   .   26   .   HN     .   .   rr_2ab9   1    
     99    1   OR   .   1   1   26   26   PHE   HA    H   .   .   .   1   1   27   27   PRO   HD2    H   .   .   .   .   .   2.485   0.800   4.170   .   .   .   .   .   A   .   26   PHE   HA    .   .   A   .   27   PRO   HD2    .   .   .   26   .   HA     .   .   .   .   .   27   .   HD#    .   .   rr_2ab9   1    
     99    2   OR   .   1   1   26   26   PHE   HA    H   .   .   .   1   1   27   27   PRO   HD3    H   .   .   .   .   .   2.485   0.800   4.170   .   .   .   .   .   A   .   26   PHE   HA    .   .   A   .   27   PRO   HD3    .   .   .   26   .   HA     .   .   .   .   .   27   .   HD#    .   .   rr_2ab9   1    
     100   1   OR   .   1   1   26   26   PHE   HB2   H   .   .   .   1   1   27   27   PRO   HD2    H   .   .   .   .   .   2.795   0.800   4.790   .   .   .   .   .   A   .   26   PHE   HB2   .   .   A   .   27   PRO   HD2    .   .   .   26   .   HB2    .   .   .   .   .   27   .   HD#    .   .   rr_2ab9   1    
     100   2   OR   .   1   1   27   27   PRO   HD3   H   .   .   .   1   1   26   26   PHE   HB2    H   .   .   .   .   .   2.795   0.800   4.790   .   .   .   .   .   A   .   27   PRO   HD3   .   .   A   .   26   PHE   HB2    .   .   .   27   .   HD#    .   .   .   .   .   26   .   HB2    .   .   rr_2ab9   1    
     101   1   OR   .   1   1   26   26   PHE   HB3   H   .   .   .   1   1   27   27   PRO   HD2    H   .   .   .   .   .   2.980   0.800   5.160   .   .   .   .   .   A   .   26   PHE   HB3   .   .   A   .   27   PRO   HD2    .   .   .   26   .   HB1    .   .   .   .   .   27   .   HD#    .   .   rr_2ab9   1    
     101   2   OR   .   1   1   27   27   PRO   HD3   H   .   .   .   1   1   26   26   PHE   HB3    H   .   .   .   .   .   2.980   0.800   5.160   .   .   .   .   .   A   .   27   PRO   HD3   .   .   A   .   26   PHE   HB3    .   .   .   27   .   HD#    .   .   .   .   .   26   .   HB1    .   .   rr_2ab9   1    
     102   1   .    .   1   1   27   27   PRO   HA    H   .   .   .   1   1   28   28   ASP   H      H   .   .   .   .   .   2.000   1.560   2.440   .   .   .   .   .   A   .   27   PRO   HA    .   .   A   .   28   ASP   H      .   .   .   27   .   HA     .   .   .   .   .   28   .   HN     .   .   rr_2ab9   1    
     103   1   .    .   1   1   28   28   ASP   H     H   .   .   .   1   1   27   27   PRO   HB3    H   .   .   .   .   .   3.315   1.800   4.830   .   .   .   .   .   A   .   28   ASP   H     .   .   A   .   27   PRO   HB3    .   .   .   28   .   HN     .   .   .   .   .   27   .   HB1    .   .   rr_2ab9   1    
     104   1   .    .   1   1   28   28   ASP   H     H   .   .   .   1   1   27   27   PRO   HB2    H   .   .   .   .   .   3.315   1.800   4.830   .   .   .   .   .   A   .   28   ASP   H     .   .   A   .   27   PRO   HB2    .   .   .   28   .   HN     .   .   .   .   .   27   .   HB2    .   .   rr_2ab9   1    
     105   1   OR   .   1   1   28   28   ASP   H     H   .   .   .   1   1   27   27   PRO   HG2    H   .   .   .   .   .   3.315   1.800   4.830   .   .   .   .   .   A   .   28   ASP   H     .   .   A   .   27   PRO   HG2    .   .   .   28   .   HN     .   .   .   .   .   27   .   HG#    .   .   rr_2ab9   1    
     105   2   OR   .   1   1   28   28   ASP   H     H   .   .   .   1   1   27   27   PRO   HG3    H   .   .   .   .   .   3.315   1.800   4.830   .   .   .   .   .   A   .   28   ASP   H     .   .   A   .   27   PRO   HG3    .   .   .   28   .   HN     .   .   .   .   .   27   .   HG#    .   .   rr_2ab9   1    
     106   1   .    .   1   1   28   28   ASP   HA    H   .   .   .   1   1   29   29   GLY   H      H   .   .   .   .   .   2.410   1.800   3.020   .   .   .   .   .   A   .   28   ASP   HA    .   .   A   .   29   GLY   H      .   .   .   28   .   HA     .   .   .   .   .   29   .   HN     .   .   rr_2ab9   1    
     107   1   .    .   1   1   28   28   ASP   H     H   .   .   .   1   1   29   29   GLY   H      H   .   .   .   .   .   4.535   4.000   5.070   .   .   .   .   .   A   .   28   ASP   H     .   .   A   .   29   GLY   H      .   .   .   28   .   HN     .   .   .   .   .   29   .   HN     .   .   rr_2ab9   1    
     108   1   .    .   1   1   29   29   GLY   HA3   H   .   .   .   1   1   30   30   ARG   H      H   .   .   .   .   .   2.640   1.800   3.480   .   .   .   .   .   A   .   29   GLY   HA3   .   .   A   .   30   ARG   H      .   .   .   29   .   HA1    .   .   .   .   .   30   .   HN     .   .   rr_2ab9   1    
     109   1   .    .   1   1   30   30   ARG   H     H   .   .   .   1   1   29   29   GLY   HA2    H   .   .   .   .   .   2.640   1.800   3.480   .   .   .   .   .   A   .   30   ARG   H     .   .   A   .   29   GLY   HA2    .   .   .   30   .   HN     .   .   .   .   .   29   .   HA2    .   .   rr_2ab9   1    
     110   1   .    .   1   1   29   29   GLY   H     H   .   .   .   1   1   30   30   ARG   H      H   .   .   .   .   .   3.140   1.800   4.480   .   .   .   .   .   A   .   29   GLY   H     .   .   A   .   30   ARG   H      .   .   .   29   .   HN     .   .   .   .   .   30   .   HN     .   .   rr_2ab9   1    
     111   1   .    .   1   1   29   29   GLY   HA3   H   .   .   .   1   1   30   30   ARG   HA     H   .   .   .   .   .   3.245   1.800   4.690   .   .   .   .   .   A   .   29   GLY   HA3   .   .   A   .   30   ARG   HA     .   .   .   29   .   HA1    .   .   .   .   .   30   .   HA     .   .   rr_2ab9   1    
     112   1   .    .   1   1   30   30   ARG   HA    H   .   .   .   1   1   31   31   PRO   HD2    H   .   .   .   .   .   3.815   2.800   4.830   .   .   .   .   .   A   .   30   ARG   HA    .   .   A   .   31   PRO   HD2    .   .   .   30   .   HA     .   .   .   .   .   31   .   HD2    .   .   rr_2ab9   1    
     113   1   .    .   1   1   30   30   ARG   HA    H   .   .   .   1   1   31   31   PRO   HD3    H   .   .   .   .   .   2.815   1.800   3.830   .   .   .   .   .   A   .   30   ARG   HA    .   .   A   .   31   PRO   HD3    .   .   .   30   .   HA     .   .   .   .   .   31   .   HD1    .   .   rr_2ab9   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    
;
!NOES
! TYR 2
;
2     1   3     9    rr_2ab9   1    
     2    '! LYS 3'        7     1   7     9    rr_2ab9   1    
     3    '! THR 4'        12    1   12    9    rr_2ab9   1    
     4    '! SER 5'        18    1   18    9    rr_2ab9   1    
     5    '! ILE 6'        25    1   25    9    rr_2ab9   1    
     6    '! SER 7'        32    1   32    9    rr_2ab9   1    
     7    '! THR 8'        36    1   36    9    rr_2ab9   1    
     8    '! ILE 9'        41    1   41    9    rr_2ab9   1    
     9    '! THR 10'       47    1   47    10   rr_2ab9   1    
     10   '! ILE 11'       52    1   52    10   rr_2ab9   1    
     11   '! GLU 12'       58    1   58    10   rr_2ab9   1    
     12   '! ASP 13'       65    1   65    10   rr_2ab9   1    
     13   '! ASN 14'       70    1   70    10   rr_2ab9   1    
     14   '! GLY 15'       73    1   73    10   rr_2ab9   1    
     15   '! ARG 16'       76    1   76    10   rr_2ab9   1    
     16   '! CYS 17'       81    1   81    10   rr_2ab9   1    
     17   '! THR 18'       97    1   97    10   rr_2ab9   1    
     18   '! LYS 19'       113   1   113   10   rr_2ab9   1    
     19   '! SER 20'       120   1   120   10   rr_2ab9   1    
     20   '! ILE 21'       132   1   132   10   rr_2ab9   1    
     21   '! PRO 22'       142   1   142   10   rr_2ab9   1    
     22   '! PRO 23'       154   1   154   10   rr_2ab9   1    
     23   '! ILE 24'       159   1   159   10   rr_2ab9   1    
     24   '! CYS 25'       174   1   174   10   rr_2ab9   1    
     25   '! PHE 26'       178   1   178   10   rr_2ab9   1    
     26   '! PRO 27'       184   1   184   10   rr_2ab9   1    
     27   '! ASP 28'       190   1   190   10   rr_2ab9   1    
     28   '! GLY 29'       195   1   195   10   rr_2ab9   1    
     29   '! ARG 30'       202   1   202   10   rr_2ab9   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_3
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_3
   _Gen_dist_constraint_list.Entry_ID            rr_2ab9
   _Gen_dist_constraint_list.ID                  1
   _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            3

   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_2ab9   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   18   18   THR   N     N   .   .   .   1   1   24   24   ILE   O     O   .   .   .   .   .   2.400   1.8   3.00   .   .   .   .   .   A   .   18   THR   N     .   .   A   .   24   ILE   O     .   .   .   18   .   N     .   .   .   .   .   24   .   O     .   .   rr_2ab9   2    
     2   1   .   .   1   1   18   18   THR   H     H   .   .   .   1   1   24   24   ILE   O     O   .   .   .   .   .   1.900   1.8   2.30   .   .   .   .   .   A   .   18   THR   H     .   .   A   .   24   ILE   O     .   .   .   18   .   HN    .   .   .   .   .   24   .   O     .   .   rr_2ab9   2    
     3   1   .   .   1   1   26   26   PHE   N     N   .   .   .   1   1   16   16   ARG   O     O   .   .   .   .   .   2.400   1.8   3.00   .   .   .   .   .   A   .   26   PHE   N     .   .   A   .   16   ARG   O     .   .   .   26   .   N     .   .   .   .   .   16   .   O     .   .   rr_2ab9   2    
     4   1   .   .   1   1   26   26   PHE   H     H   .   .   .   1   1   16   16   ARG   O     O   .   .   .   .   .   1.900   1.8   2.30   .   .   .   .   .   A   .   26   PHE   H     .   .   A   .   16   ARG   O     .   .   .   26   .   HN    .   .   .   .   .   16   .   O     .   .   rr_2ab9   2    
     5   1   .   .   1   1   1    1    GLY   HA2   H   .   .   .   1   1   2    2    TYR   H     H   .   .   .   .   .   2.565   1.8   3.33   .   .   .   .   .   A   .   1    GLY   HA2   .   .   A   .   2    TYR   H     .   .   .   1    .   HA2   .   .   .   .   .   2    .   HN    .   .   rr_2ab9   2    
     6   1   .   .   1   1   2    2    TYR   H     H   .   .   .   1   1   1    1    GLY   HA3   H   .   .   .   .   .   2.565   1.8   3.33   .   .   .   .   .   A   .   2    TYR   H     .   .   A   .   1    GLY   HA3   .   .   .   2    .   HN    .   .   .   .   .   1    .   HA1   .   .   rr_2ab9   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   !HBONDS     1   1    1   9    rr_2ab9   2    
     2   '! GLY 1'   5   77   5   85   rr_2ab9   2    

   stop_

save_

save_CNS/XPLOR_dihedral_2
   _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode        CNS/XPLOR_dihedral_2
   _Torsion_angle_constraint_list.Entry_ID            rr_2ab9
   _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            2

   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_2ab9   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   1    1    GLY   C   C   .   .   1   1   2    2    TYR   N    N   .   .   1   1   2    2    TYR   CA   C   .   .   1   1   2    2    TYR   C    C   .   -180.0   -20.0   .   .   .   A   .   1    GLY   C   .   .   A   .   2    TYR   N    .   .   A   .   2    TYR   CA   .   .   A   .   2    TYR   C    .   .   .   1    .   C   .   .   .   .   .   2    .   N    .   .   .   .   .   2    .   CA   .   .   .   .   .   2    .   C    .   .   rr_2ab9   1    
     2    .   .   1   1   23   23   PRO   C   C   .   .   1   1   24   24   ILE   N    N   .   .   1   1   24   24   ILE   CA   C   .   .   1   1   24   24   ILE   C    C   .   -150.0   -90.0   .   .   .   A   .   23   PRO   C   .   .   A   .   24   ILE   N    .   .   A   .   24   ILE   CA   .   .   A   .   24   ILE   C    .   .   .   23   .   C   .   .   .   .   .   24   .   N    .   .   .   .   .   24   .   CA   .   .   .   .   .   24   .   C    .   .   rr_2ab9   1    
     3    .   .   1   1   17   17   CYS   N   N   .   .   1   1   17   17   CYS   CA   C   .   .   1   1   17   17   CYS   CB   C   .   .   1   1   17   17   CYS   SG   S   .   -90.0    -30.0   .   .   .   A   .   17   CYS   N   .   .   A   .   17   CYS   CA   .   .   A   .   17   CYS   CB   .   .   A   .   17   CYS   SG   .   .   .   17   .   N   .   .   .   .   .   17   .   CA   .   .   .   .   .   17   .   CB   .   .   .   .   .   17   .   SG   .   .   rr_2ab9   1    
     4    .   .   1   1   26   26   PHE   N   N   .   .   1   1   26   26   PHE   CA   C   .   .   1   1   26   26   PHE   CB   C   .   .   1   1   26   26   PHE   CG   C   .   150.0    210.0   .   .   .   A   .   26   PHE   N   .   .   A   .   26   PHE   CA   .   .   A   .   26   PHE   CB   .   .   A   .   26   PHE   CG   .   .   .   26   .   N   .   .   .   .   .   26   .   CA   .   .   .   .   .   26   .   CB   .   .   .   .   .   26   .   CG   .   .   rr_2ab9   1    
     5    .   .   1   1   12   12   GLU   N   N   .   .   1   1   12   12   GLU   CA   C   .   .   1   1   12   12   GLU   CB   C   .   .   1   1   12   12   GLU   CG   C   .   150.0    210.0   .   .   .   A   .   12   GLU   N   .   .   A   .   12   GLU   CA   .   .   A   .   12   GLU   CB   .   .   A   .   12   GLU   CG   .   .   .   12   .   N   .   .   .   .   .   12   .   CA   .   .   .   .   .   12   .   CB   .   .   .   .   .   12   .   CG   .   .   rr_2ab9   1    
     6    .   .   1   1   10   10   THR   C   C   .   .   1   1   11   11   ILE   N    N   .   .   1   1   11   11   ILE   CA   C   .   .   1   1   11   11   ILE   C    C   .   -180.0   -20.0   .   .   .   A   .   10   THR   C   .   .   A   .   11   ILE   N    .   .   A   .   11   ILE   CA   .   .   A   .   11   ILE   C    .   .   .   10   .   C   .   .   .   .   .   11   .   N    .   .   .   .   .   11   .   CA   .   .   .   .   .   11   .   C    .   .   rr_2ab9   1    
     7    .   .   1   1   11   11   ILE   C   C   .   .   1   1   12   12   GLU   N    N   .   .   1   1   12   12   GLU   CA   C   .   .   1   1   12   12   GLU   C    C   .   -180.0   -20.0   .   .   .   A   .   11   ILE   C   .   .   A   .   12   GLU   N    .   .   A   .   12   GLU   CA   .   .   A   .   12   GLU   C    .   .   .   11   .   C   .   .   .   .   .   12   .   N    .   .   .   .   .   12   .   CA   .   .   .   .   .   12   .   C    .   .   rr_2ab9   1    
     8    .   .   1   1   27   27   PRO   C   C   .   .   1   1   28   28   ASP   N    N   .   .   1   1   28   28   ASP   CA   C   .   .   1   1   28   28   ASP   C    C   .   -180.0   -20.0   .   .   .   A   .   27   PRO   C   .   .   A   .   28   ASP   N    .   .   A   .   28   ASP   CA   .   .   A   .   28   ASP   C    .   .   .   27   .   C   .   .   .   .   .   28   .   N    .   .   .   .   .   28   .   CA   .   .   .   .   .   28   .   C    .   .   rr_2ab9   1    
     9    .   .   1   1   12   12   GLU   C   C   .   .   1   1   13   13   ASP   N    N   .   .   1   1   13   13   ASP   CA   C   .   .   1   1   13   13   ASP   C    C   .   -180.0   -20.0   .   .   .   A   .   12   GLU   C   .   .   A   .   13   ASP   N    .   .   A   .   13   ASP   CA   .   .   A   .   13   ASP   C    .   .   .   12   .   C   .   .   .   .   .   13   .   N    .   .   .   .   .   13   .   CA   .   .   .   .   .   13   .   C    .   .   rr_2ab9   1    
     10   .   .   1   1   18   18   THR   C   C   .   .   1   1   19   19   LYS   N    N   .   .   1   1   19   19   LYS   CA   C   .   .   1   1   19   19   LYS   C    C   .   -180.0   -20.0   .   .   .   A   .   18   THR   C   .   .   A   .   19   LYS   N    .   .   A   .   19   LYS   CA   .   .   A   .   19   LYS   C    .   .   .   18   .   C   .   .   .   .   .   19   .   N    .   .   .   .   .   19   .   CA   .   .   .   .   .   19   .   C    .   .   rr_2ab9   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    'TYR2 - PHI angle'        2    1   2    19   rr_2ab9   1    
     2    '! ILE24 - PHI angle'     5    1   5    21   rr_2ab9   1    
     3    '! CYSS17 - CHI1 angle'   8    1   8    23   rr_2ab9   1    
     4    '! PHE26 - CHI1 angle'    11   1   11   22   rr_2ab9   1    
     5    '! GLU12 - CHI1 angle'    14   1   14   22   rr_2ab9   1    
     6    '! ILE11 - PHI angle'     17   1   17   21   rr_2ab9   1    
     7    '! GLU12 - PHI angle'     20   1   20   21   rr_2ab9   1    
     8    '! ASP28 - PHI angle'     23   1   23   21   rr_2ab9   1    
     9    '! ASP13 - PHI angle'     26   1   26   21   rr_2ab9   1    
     10   '! LYS19 - PHI angle'     29   1   29   21   rr_2ab9   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_2ab9
   _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 HYDROLASE INHIBITOR 15-JUL-05 2AB9 *TITLE DISCOVERY, STRUCTURAL DETERMINATION AND PROCESSING OF THE *TITLE 2 PRECURSOR PROTEIN THAT PRODUCES THE CYCLIC TRYPSIN *TITLE 3 INHIBITOR SFTI-1 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PRO-SFTI-1; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HELIANTHUS ANNUS; *SOURCE 3 ORGANISM_COMMON: COMMON SUNFLOWER; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 6 EXPRESSION_SYSTEM_STRAIN: ER2566; *SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PTWIN1 *KEYWDS PROTEIN, BETA-SHEET, RANDOM COIL *EXPDTA NMR, 20 STRUCTURES *AUTHOR J.P.MULVENNA, F.M.FOLEY, D.J.CRAIK *REVDAT 1 26-JUL-05 2AB9 0'

save_
