data_wwPDB_remediated_restraints_file_for_PDB_entry_2ruo

# This wwPDB archive file contains, for PDB entry 2ruo:
#
# - 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_2ruo
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 2ruo'
   _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 2ruo'
   _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   2ruo   'Master copy'   rr_2ruo    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_2ruo
   _Assembly.ID                    1
   _Assembly.Name                  2ruo
   _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        1815.176

   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   'UNP residues 873 888 of Spike glycoprotein'   1   $UNP_residues_873_888_of_Spike_glycoprotein   A   .   no   .   .   .   .   .   .   rr_2ruo   1    

   stop_

save_

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

save_UNP_residues_873_888_of_Spike_glycoprotein
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     UNP_residues_873_888_of_Spike_glycoprotein
   _Entity.Entry_ID                         rr_2ruo
   _Entity.ID                               1
   _Entity.Name                             UNP_residues_873_888_of_Spike_glycoprotein
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code      GAALQIPFAMQMAYRF
   _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               16
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   1815.176

   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_2ruo   1    
     2    .   ALA   .   rr_2ruo   1    
     3    .   ALA   .   rr_2ruo   1    
     4    .   LEU   .   rr_2ruo   1    
     5    .   GLN   .   rr_2ruo   1    
     6    .   ILE   .   rr_2ruo   1    
     7    .   PRO   .   rr_2ruo   1    
     8    .   PHE   .   rr_2ruo   1    
     9    .   ALA   .   rr_2ruo   1    
     10   .   MET   .   rr_2ruo   1    
     11   .   GLN   .   rr_2ruo   1    
     12   .   MET   .   rr_2ruo   1    
     13   .   ALA   .   rr_2ruo   1    
     14   .   TYR   .   rr_2ruo   1    
     15   .   ARG   .   rr_2ruo   1    
     16   .   PHE   .   rr_2ruo   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_2ruo   1    
     .   ALA   2    2    rr_2ruo   1    
     .   ALA   3    3    rr_2ruo   1    
     .   LEU   4    4    rr_2ruo   1    
     .   GLN   5    5    rr_2ruo   1    
     .   ILE   6    6    rr_2ruo   1    
     .   PRO   7    7    rr_2ruo   1    
     .   PHE   8    8    rr_2ruo   1    
     .   ALA   9    9    rr_2ruo   1    
     .   MET   10   10   rr_2ruo   1    
     .   GLN   11   11   rr_2ruo   1    
     .   MET   12   12   rr_2ruo   1    
     .   ALA   13   13   rr_2ruo   1    
     .   TYR   14   14   rr_2ruo   1    
     .   ARG   15   15   rr_2ruo   1    
     .   PHE   16   16   rr_2ruo   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_2ruo
   _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_2ruo
   _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   2ruo.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0     rr_2ruo   1    
     1   2ruo.mr   .   .   DYANA/DIANA   2   distance                 NOE                simple             143   rr_2ruo   1    
     1   2ruo.mr   .   .   DYANA/DIANA   3   distance                 'hydrogen bond'    simple             5     rr_2ruo   1    
     1   2ruo.mr   .   .   'MR format'   4   'nomenclature mapping'   'Not applicable'   'Not applicable'   0     rr_2ruo   1    

   stop_

save_

save_DYANA/DIANA_distance_constraints_2
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        DYANA/DIANA_distance_constraints_2
   _Gen_dist_constraint_list.Entry_ID            rr_2ruo
   _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            2

   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_2ruo   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   1    1    GLY   H1     H   .   .   .   1   1   1    1    GLY   HA2    H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   1    GLY   H1     .   .   A   .   1    GLY   HA2    .   .   .   1    GLY   H      .   .   .   .   .   1    GLY   HA2    .   .   rr_2ruo   1    
     2     1   .    .   1   1   1    1    GLY   H1     H   .   .   .   1   1   1    1    GLY   HA3    H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   1    GLY   H1     .   .   A   .   1    GLY   HA3    .   .   .   1    GLY   H      .   .   .   .   .   1    GLY   HA3    .   .   rr_2ruo   1    
     3     1   .    .   1   1   2    2    ALA   HA     H   .   .   .   1   1   2    2    ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   2    ALA   HA     .   .   A   .   2    ALA   H      .   .   .   2    ALA   HA     .   .   .   .   .   2    ALA   H      .   .   rr_2ruo   1    
     4     1   .    .   1   1   2    2    ALA   H      H   .   .   .   1   1   2    2    ALA   MB     H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   2    ALA   H      .   .   A   .   2    ALA   MB     .   .   .   2    ALA   H      .   .   .   .   .   2    ALA   HB     .   .   rr_2ruo   1    
     5     1   .    .   1   1   3    3    ALA   HA     H   .   .   .   1   1   3    3    ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   3    ALA   HA     .   .   A   .   3    ALA   H      .   .   .   3    ALA   HA     .   .   .   .   .   3    ALA   H      .   .   rr_2ruo   1    
     6     1   .    .   1   1   3    3    ALA   H      H   .   .   .   1   1   3    3    ALA   MB     H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   3    ALA   H      .   .   A   .   3    ALA   MB     .   .   .   3    ALA   H      .   .   .   .   .   3    ALA   HB     .   .   rr_2ruo   1    
     7     1   .    .   1   1   4    4    LEU   HA     H   .   .   .   1   1   4    4    LEU   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   4    LEU   HA     .   .   A   .   4    LEU   H      .   .   .   4    LEU   HA     .   .   .   .   .   4    LEU   H      .   .   rr_2ruo   1    
     8     1   OR   .   1   1   4    4    LEU   H      H   .   .   .   1   1   4    4    LEU   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   4    LEU   H      .   .   A   .   4    LEU   HB2    .   .   .   4    LEU   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     8     2   OR   .   1   1   4    4    LEU   H      H   .   .   .   1   1   4    4    LEU   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   4    LEU   H      .   .   A   .   4    LEU   HB3    .   .   .   4    LEU   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     9     1   .    .   1   1   4    4    LEU   H      H   .   .   .   1   1   4    4    LEU   HG     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   4    LEU   H      .   .   A   .   4    LEU   HG     .   .   .   4    LEU   H      .   .   .   .   .   4    LEU   HG     .   .   rr_2ruo   1    
     10    1   .    .   1   1   4    4    LEU   H      H   .   .   .   1   1   4    4    LEU   MD1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   4    LEU   H      .   .   A   .   4    LEU   MD1    .   .   .   4    LEU   H      .   .   .   .   .   4    LEU   HD1    .   .   rr_2ruo   1    
     11    1   .    .   1   1   5    5    GLN   HA     H   .   .   .   1   1   5    5    GLN   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   5    GLN   HA     .   .   A   .   5    GLN   H      .   .   .   5    GLN   HA     .   .   .   .   .   5    GLN   H      .   .   rr_2ruo   1    
     12    1   .    .   1   1   5    5    GLN   H      H   .   .   .   1   1   5    5    GLN   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   5    GLN   H      .   .   A   .   5    GLN   HB2    .   .   .   5    GLN   H      .   .   .   .   .   5    GLN   HB2    .   .   rr_2ruo   1    
     13    1   .    .   1   1   5    5    GLN   H      H   .   .   .   1   1   5    5    GLN   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   5    GLN   H      .   .   A   .   5    GLN   HB3    .   .   .   5    GLN   H      .   .   .   .   .   5    GLN   HB3    .   .   rr_2ruo   1    
     14    1   OR   .   1   1   5    5    GLN   H      H   .   .   .   1   1   5    5    GLN   HG3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   5    GLN   H      .   .   A   .   5    GLN   HG3    .   .   .   5    GLN   H      .   .   .   .   .   5    GLN   QG     .   .   rr_2ruo   1    
     14    2   OR   .   1   1   5    5    GLN   H      H   .   .   .   1   1   5    5    GLN   HG2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   5    GLN   H      .   .   A   .   5    GLN   HG2    .   .   .   5    GLN   H      .   .   .   .   .   5    GLN   QG     .   .   rr_2ruo   1    
     15    1   .    .   1   1   6    6    ILE   HA     H   .   .   .   1   1   6    6    ILE   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   6    ILE   HA     .   .   A   .   6    ILE   H      .   .   .   6    ILE   HA     .   .   .   .   .   6    ILE   H      .   .   rr_2ruo   1    
     16    1   .    .   1   1   6    6    ILE   H      H   .   .   .   1   1   6    6    ILE   HB     H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   6    ILE   HB     .   .   .   6    ILE   H      .   .   .   .   .   6    ILE   HB     .   .   rr_2ruo   1    
     17    1   .    .   1   1   6    6    ILE   H      H   .   .   .   1   1   6    6    ILE   MD     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   6    ILE   MD     .   .   .   6    ILE   H      .   .   .   .   .   6    ILE   QD1    .   .   rr_2ruo   1    
     18    1   OR   .   1   1   6    6    ILE   H      H   .   .   .   1   1   6    6    ILE   HG12   H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   6    ILE   HG12   .   .   .   6    ILE   H      .   .   .   .   .   6    ILE   QG1    .   .   rr_2ruo   1    
     18    2   OR   .   1   1   6    6    ILE   H      H   .   .   .   1   1   6    6    ILE   HG13   H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   6    ILE   HG13   .   .   .   6    ILE   H      .   .   .   .   .   6    ILE   QG1    .   .   rr_2ruo   1    
     19    1   .    .   1   1   6    6    ILE   H      H   .   .   .   1   1   6    6    ILE   MG     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   6    ILE   MG     .   .   .   6    ILE   H      .   .   .   .   .   6    ILE   QG2    .   .   rr_2ruo   1    
     20    1   .    .   1   1   7    7    PRO   HB2    H   .   .   .   1   1   7    7    PRO   HA     H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   7    PRO   HB2    .   .   A   .   7    PRO   HA     .   .   .   7    PRO   HB2    .   .   .   .   .   7    PRO   HA     .   .   rr_2ruo   1    
     21    1   .    .   1   1   7    7    PRO   HA     H   .   .   .   1   1   7    7    PRO   HB3    H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   7    PRO   HA     .   .   A   .   7    PRO   HB3    .   .   .   7    PRO   HA     .   .   .   .   .   7    PRO   HB3    .   .   rr_2ruo   1    
     22    1   .    .   1   1   7    7    PRO   HA     H   .   .   .   1   1   7    7    PRO   HG2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   7    PRO   HA     .   .   A   .   7    PRO   HG2    .   .   .   7    PRO   HA     .   .   .   .   .   7    PRO   HG2    .   .   rr_2ruo   1    
     23    1   .    .   1   1   7    7    PRO   HA     H   .   .   .   1   1   7    7    PRO   HG3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   7    PRO   HA     .   .   A   .   7    PRO   HG3    .   .   .   7    PRO   HA     .   .   .   .   .   7    PRO   HG3    .   .   rr_2ruo   1    
     24    1   OR   .   1   1   7    7    PRO   HA     H   .   .   .   1   1   7    7    PRO   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   7    PRO   HA     .   .   A   .   7    PRO   HD2    .   .   .   7    PRO   HA     .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     24    2   OR   .   1   1   7    7    PRO   HA     H   .   .   .   1   1   7    7    PRO   HD3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   7    PRO   HA     .   .   A   .   7    PRO   HD3    .   .   .   7    PRO   HA     .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     25    1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   8    8    PHE   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   8    PHE   H      .   .   .   8    PHE   HA     .   .   .   .   .   8    PHE   H      .   .   rr_2ruo   1    
     26    1   .    .   1   1   8    8    PHE   H      H   .   .   .   1   1   8    8    PHE   HD1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   H      .   .   A   .   8    PHE   HD1    .   .   .   8    PHE   H      .   .   .   .   .   8    PHE   HD1    .   .   rr_2ruo   1    
     27    1   .    .   1   1   8    8    PHE   H      H   .   .   .   1   1   8    8    PHE   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   H      .   .   A   .   8    PHE   HD2    .   .   .   8    PHE   H      .   .   .   .   .   8    PHE   HD2    .   .   rr_2ruo   1    
     28    1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   8    8    PHE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   8    PHE   H      .   .   .   8    PHE   HA     .   .   .   .   .   8    PHE   H      .   .   rr_2ruo   1    
     29    1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   8    8    PHE   HD1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   8    PHE   HD1    .   .   .   8    PHE   HA     .   .   .   .   .   8    PHE   HD1    .   .   rr_2ruo   1    
     30    1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   8    8    PHE   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   8    PHE   HD2    .   .   .   8    PHE   HA     .   .   .   .   .   8    PHE   HD2    .   .   rr_2ruo   1    
     31    1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   8    8    PHE   QE     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   8    PHE   QE     .   .   .   8    PHE   HA     .   .   .   .   .   8    PHE   QE     .   .   rr_2ruo   1    
     32    1   .    .   1   1   8    8    PHE   H      H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   H      .   .   A   .   8    PHE   HB2    .   .   .   8    PHE   H      .   .   .   .   .   8    PHE   QB2    .   .   rr_2ruo   1    
     33    1   .    .   1   1   8    8    PHE   HD1    H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   HD1    .   .   A   .   8    PHE   HB2    .   .   .   8    PHE   HD1    .   .   .   .   .   8    PHE   QB2    .   .   rr_2ruo   1    
     34    1   .    .   1   1   8    8    PHE   HD2    H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   HD2    .   .   A   .   8    PHE   HB2    .   .   .   8    PHE   HD2    .   .   .   .   .   8    PHE   QB2    .   .   rr_2ruo   1    
     35    1   .    .   1   1   8    8    PHE   QE     H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   QE     .   .   A   .   8    PHE   HB2    .   .   .   8    PHE   QE     .   .   .   .   .   8    PHE   QB2    .   .   rr_2ruo   1    
     36    1   .    .   1   1   8    8    PHE   H      H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   H      .   .   A   .   8    PHE   HB3    .   .   .   8    PHE   H      .   .   .   .   .   8    PHE   QB3    .   .   rr_2ruo   1    
     37    1   .    .   1   1   8    8    PHE   HD1    H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   HD1    .   .   A   .   8    PHE   HB3    .   .   .   8    PHE   HD1    .   .   .   .   .   8    PHE   QB3    .   .   rr_2ruo   1    
     38    1   .    .   1   1   8    8    PHE   HD2    H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HD2    .   .   A   .   8    PHE   HB3    .   .   .   8    PHE   HD2    .   .   .   .   .   8    PHE   QB3    .   .   rr_2ruo   1    
     39    1   .    .   1   1   8    8    PHE   QE     H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   5.2   .   .   .   .   .   A   .   8    PHE   QE     .   .   A   .   8    PHE   HB3    .   .   .   8    PHE   QE     .   .   .   .   .   8    PHE   QB3    .   .   rr_2ruo   1    
     40    1   .    .   1   1   9    9    ALA   HA     H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   9    ALA   HA     .   .   A   .   9    ALA   H      .   .   .   9    ALA   HA     .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     41    1   .    .   1   1   10   10   MET   HA     H   .   .   .   1   1   10   10   MET   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   10   MET   HA     .   .   A   .   10   MET   H      .   .   .   10   MET   HA     .   .   .   .   .   10   MET   H      .   .   rr_2ruo   1    
     42    1   .    .   1   1   11   11   GLN   HA     H   .   .   .   1   1   11   11   GLN   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   11   GLN   HA     .   .   A   .   11   GLN   H      .   .   .   11   GLN   HA     .   .   .   .   .   11   GLN   H      .   .   rr_2ruo   1    
     43    1   .    .   1   1   12   12   MET   HA     H   .   .   .   1   1   12   12   MET   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   12   MET   HA     .   .   A   .   12   MET   H      .   .   .   12   MET   HA     .   .   .   .   .   12   MET   H      .   .   rr_2ruo   1    
     44    1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   13   13   ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   13   ALA   H      .   .   .   13   ALA   HA     .   .   .   .   .   13   ALA   H      .   .   rr_2ruo   1    
     45    1   .    .   1   1   13   13   ALA   H      H   .   .   .   1   1   13   13   ALA   MB     H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   13   ALA   H      .   .   A   .   13   ALA   MB     .   .   .   13   ALA   H      .   .   .   .   .   13   ALA   HB     .   .   rr_2ruo   1    
     46    1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   HD1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   HD1    .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   HD1    .   .   rr_2ruo   1    
     47    1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   HD2    .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   HD2    .   .   rr_2ruo   1    
     48    1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   QE     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   QE     .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   QE     .   .   rr_2ruo   1    
     49    1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   HA     H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   HA     .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   HA     .   .   rr_2ruo   1    
     50    1   .    .   1   1   14   14   TYR   HD1    H   .   .   .   1   1   14   14   TYR   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HD1    .   .   A   .   14   TYR   HA     .   .   .   14   TYR   HD1    .   .   .   .   .   14   TYR   HA     .   .   rr_2ruo   1    
     51    1   .    .   1   1   14   14   TYR   HD2    H   .   .   .   1   1   14   14   TYR   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HD2    .   .   A   .   14   TYR   HA     .   .   .   14   TYR   HD2    .   .   .   .   .   14   TYR   HA     .   .   rr_2ruo   1    
     52    1   OR   .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   HB2    .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     52    2   OR   .   1   1   14   14   TYR   H      H   .   .   .   1   1   14   14   TYR   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   14   TYR   HB3    .   .   .   14   TYR   H      .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     53    1   OR   .   1   1   14   14   TYR   HD1    H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   HD1    .   .   A   .   14   TYR   HB2    .   .   .   14   TYR   HD1    .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     53    2   OR   .   1   1   14   14   TYR   HD1    H   .   .   .   1   1   14   14   TYR   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   HD1    .   .   A   .   14   TYR   HB3    .   .   .   14   TYR   HD1    .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     54    1   OR   .   1   1   14   14   TYR   HD2    H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   HD2    .   .   A   .   14   TYR   HB2    .   .   .   14   TYR   HD2    .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     54    2   OR   .   1   1   14   14   TYR   HD2    H   .   .   .   1   1   14   14   TYR   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   HD2    .   .   A   .   14   TYR   HB3    .   .   .   14   TYR   HD2    .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     55    1   OR   .   1   1   14   14   TYR   QE     H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   QE     .   .   A   .   14   TYR   HB2    .   .   .   14   TYR   QE     .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     55    2   OR   .   1   1   14   14   TYR   QE     H   .   .   .   1   1   14   14   TYR   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   QE     .   .   A   .   14   TYR   HB3    .   .   .   14   TYR   QE     .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     56    1   .    .   1   1   15   15   ARG   HA     H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   15   ARG   HA     .   .   A   .   15   ARG   H      .   .   .   15   ARG   HA     .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     57    1   .    .   1   1   15   15   ARG   HA     H   .   .   .   1   1   15   15   ARG   HE     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   15   ARG   HA     .   .   A   .   15   ARG   HE     .   .   .   15   ARG   HA     .   .   .   .   .   15   ARG   HE     .   .   rr_2ruo   1    
     58    1   .    .   1   1   15   15   ARG   H      H   .   .   .   1   1   15   15   ARG   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   15   ARG   HB2    .   .   .   15   ARG   H      .   .   .   .   .   15   ARG   HB2    .   .   rr_2ruo   1    
     59    1   .    .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HB2    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   HB2    .   .   rr_2ruo   1    
     60    1   .    .   1   1   15   15   ARG   H      H   .   .   .   1   1   15   15   ARG   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   15   ARG   HB3    .   .   .   15   ARG   H      .   .   .   .   .   15   ARG   HB3    .   .   rr_2ruo   1    
     61    1   .    .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HB3    H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HB3    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   HB3    .   .   rr_2ruo   1    
     62    1   .    .   1   1   15   15   ARG   H      H   .   .   .   1   1   15   15   ARG   HG2    H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   15   ARG   HG2    .   .   .   15   ARG   H      .   .   .   .   .   15   ARG   HG2    .   .   rr_2ruo   1    
     63    1   .    .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HG2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HG2    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   HG2    .   .   rr_2ruo   1    
     64    1   .    .   1   1   15   15   ARG   H      H   .   .   .   1   1   15   15   ARG   HG3    H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   15   ARG   HG3    .   .   .   15   ARG   H      .   .   .   .   .   15   ARG   HG3    .   .   rr_2ruo   1    
     65    1   .    .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HG3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HG3    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   HG3    .   .   rr_2ruo   1    
     66    1   OR   .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HD2    H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HD2    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   QD     .   .   rr_2ruo   1    
     66    2   OR   .   1   1   15   15   ARG   HE     H   .   .   .   1   1   15   15   ARG   HD3    H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   15   ARG   HE     .   .   A   .   15   ARG   HD3    .   .   .   15   ARG   HE     .   .   .   .   .   15   ARG   QD     .   .   rr_2ruo   1    
     67    1   .    .   1   1   16   16   PHE   H      H   .   .   .   1   1   16   16   PHE   HD1    H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   16   PHE   H      .   .   A   .   16   PHE   HD1    .   .   .   16   PHE   H      .   .   .   .   .   16   PHE   HD1    .   .   rr_2ruo   1    
     68    1   .    .   1   1   16   16   PHE   H      H   .   .   .   1   1   16   16   PHE   HD2    H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   16   PHE   H      .   .   A   .   16   PHE   HD2    .   .   .   16   PHE   H      .   .   .   .   .   16   PHE   HD2    .   .   rr_2ruo   1    
     69    1   .    .   1   1   16   16   PHE   H      H   .   .   .   1   1   16   16   PHE   HA     H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   16   PHE   H      .   .   A   .   16   PHE   HA     .   .   .   16   PHE   H      .   .   .   .   .   16   PHE   HA     .   .   rr_2ruo   1    
     70    1   .    .   1   1   16   16   PHE   HD1    H   .   .   .   1   1   16   16   PHE   HA     H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   16   PHE   HD1    .   .   A   .   16   PHE   HA     .   .   .   16   PHE   HD1    .   .   .   .   .   16   PHE   HA     .   .   rr_2ruo   1    
     71    1   .    .   1   1   16   16   PHE   HD2    H   .   .   .   1   1   16   16   PHE   HA     H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   16   PHE   HD2    .   .   A   .   16   PHE   HA     .   .   .   16   PHE   HD2    .   .   .   .   .   16   PHE   HA     .   .   rr_2ruo   1    
     72    1   .    .   1   1   16   16   PHE   H      H   .   .   .   1   1   16   16   PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   H      .   .   A   .   16   PHE   HB2    .   .   .   16   PHE   H      .   .   .   .   .   16   PHE   QB2    .   .   rr_2ruo   1    
     73    1   .    .   1   1   16   16   PHE   HD1    H   .   .   .   1   1   16   16   PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   HD1    .   .   A   .   16   PHE   HB2    .   .   .   16   PHE   HD1    .   .   .   .   .   16   PHE   QB2    .   .   rr_2ruo   1    
     74    1   .    .   1   1   16   16   PHE   HD2    H   .   .   .   1   1   16   16   PHE   HB2    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   HD2    .   .   A   .   16   PHE   HB2    .   .   .   16   PHE   HD2    .   .   .   .   .   16   PHE   QB2    .   .   rr_2ruo   1    
     75    1   .    .   1   1   16   16   PHE   HB2    H   .   .   .   1   1   16   16   PHE   HE1    H   .   .   .   .   .   .   .   5.2   .   .   .   .   .   A   .   16   PHE   HB2    .   .   A   .   16   PHE   HE1    .   .   .   16   PHE   QB2    .   .   .   .   .   16   PHE   QE1    .   .   rr_2ruo   1    
     76    1   .    .   1   1   16   16   PHE   HB2    H   .   .   .   1   1   16   16   PHE   HE2    H   .   .   .   .   .   .   .   5.2   .   .   .   .   .   A   .   16   PHE   HB2    .   .   A   .   16   PHE   HE2    .   .   .   16   PHE   QB2    .   .   .   .   .   16   PHE   QE2    .   .   rr_2ruo   1    
     77    1   .    .   1   1   16   16   PHE   H      H   .   .   .   1   1   16   16   PHE   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   H      .   .   A   .   16   PHE   HB3    .   .   .   16   PHE   H      .   .   .   .   .   16   PHE   QB3    .   .   rr_2ruo   1    
     78    1   .    .   1   1   16   16   PHE   HD1    H   .   .   .   1   1   16   16   PHE   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   HD1    .   .   A   .   16   PHE   HB3    .   .   .   16   PHE   HD1    .   .   .   .   .   16   PHE   QB3    .   .   rr_2ruo   1    
     79    1   .    .   1   1   16   16   PHE   HD2    H   .   .   .   1   1   16   16   PHE   HB3    H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   16   PHE   HD2    .   .   A   .   16   PHE   HB3    .   .   .   16   PHE   HD2    .   .   .   .   .   16   PHE   QB3    .   .   rr_2ruo   1    
     80    1   .    .   1   1   16   16   PHE   HB3    H   .   .   .   1   1   16   16   PHE   HE1    H   .   .   .   .   .   .   .   5.2   .   .   .   .   .   A   .   16   PHE   HB3    .   .   A   .   16   PHE   HE1    .   .   .   16   PHE   QB3    .   .   .   .   .   16   PHE   QE1    .   .   rr_2ruo   1    
     81    1   .    .   1   1   16   16   PHE   HB3    H   .   .   .   1   1   16   16   PHE   HE2    H   .   .   .   .   .   .   .   5.2   .   .   .   .   .   A   .   16   PHE   HB3    .   .   A   .   16   PHE   HE2    .   .   .   16   PHE   QB3    .   .   .   .   .   16   PHE   QE2    .   .   rr_2ruo   1    
     82    1   .    .   1   1   2    2    ALA   H      H   .   .   .   1   1   3    3    ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   2    ALA   H      .   .   A   .   3    ALA   H      .   .   .   2    ALA   H      .   .   .   .   .   3    ALA   H      .   .   rr_2ruo   1    
     83    1   .    .   1   1   3    3    ALA   H      H   .   .   .   1   1   4    4    LEU   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   3    ALA   H      .   .   A   .   4    LEU   H      .   .   .   3    ALA   H      .   .   .   .   .   4    LEU   H      .   .   rr_2ruo   1    
     84    1   .    .   1   1   4    4    LEU   H      H   .   .   .   1   1   5    5    GLN   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   4    LEU   H      .   .   A   .   5    GLN   H      .   .   .   4    LEU   H      .   .   .   .   .   5    GLN   H      .   .   rr_2ruo   1    
     85    1   .    .   1   1   8    8    PHE   H      H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   8    PHE   H      .   .   A   .   9    ALA   H      .   .   .   8    PHE   H      .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     86    1   .    .   1   1   9    9    ALA   H      H   .   .   .   1   1   10   10   MET   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   9    ALA   H      .   .   A   .   10   MET   H      .   .   .   9    ALA   H      .   .   .   .   .   10   MET   H      .   .   rr_2ruo   1    
     87    1   .    .   1   1   13   13   ALA   H      H   .   .   .   1   1   14   14   TYR   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   13   ALA   H      .   .   A   .   14   TYR   H      .   .   .   13   ALA   H      .   .   .   .   .   14   TYR   H      .   .   rr_2ruo   1    
     88    1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   15   ARG   H      .   .   .   14   TYR   H      .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     89    1   .    .   1   1   15   15   ARG   H      H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   16   PHE   H      .   .   .   15   ARG   H      .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     90    1   .    .   1   1   2    2    ALA   HA     H   .   .   .   1   1   3    3    ALA   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   2    ALA   HA     .   .   A   .   3    ALA   H      .   .   .   2    ALA   HA     .   .   .   .   .   3    ALA   H      .   .   rr_2ruo   1    
     91    1   .    .   1   1   3    3    ALA   HA     H   .   .   .   1   1   4    4    LEU   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   3    ALA   HA     .   .   A   .   4    LEU   H      .   .   .   3    ALA   HA     .   .   .   .   .   4    LEU   H      .   .   rr_2ruo   1    
     92    1   .    .   1   1   3    3    ALA   MB     H   .   .   .   1   1   4    4    LEU   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   3    ALA   MB     .   .   A   .   4    LEU   H      .   .   .   3    ALA   HB     .   .   .   .   .   4    LEU   H      .   .   rr_2ruo   1    
     93    1   .    .   1   1   4    4    LEU   HA     H   .   .   .   1   1   5    5    GLN   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   4    LEU   HA     .   .   A   .   5    GLN   H      .   .   .   4    LEU   HA     .   .   .   .   .   5    GLN   H      .   .   rr_2ruo   1    
     94    1   .    .   1   1   4    4    LEU   HG     H   .   .   .   1   1   5    5    GLN   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   4    LEU   HG     .   .   A   .   5    GLN   H      .   .   .   4    LEU   HG     .   .   .   .   .   5    GLN   H      .   .   rr_2ruo   1    
     95    1   OR   .   1   1   5    5    GLN   H      H   .   .   .   1   1   4    4    LEU   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   5    GLN   H      .   .   A   .   4    LEU   HB2    .   .   .   5    GLN   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     95    2   OR   .   1   1   4    4    LEU   HB3    H   .   .   .   1   1   5    5    GLN   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   4    LEU   HB3    .   .   A   .   5    GLN   H      .   .   .   4    LEU   QB     .   .   .   .   .   5    GLN   H      .   .   rr_2ruo   1    
     96    1   .    .   1   1   5    5    GLN   HA     H   .   .   .   1   1   6    6    ILE   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   5    GLN   HA     .   .   A   .   6    ILE   H      .   .   .   5    GLN   HA     .   .   .   .   .   6    ILE   H      .   .   rr_2ruo   1    
     97    1   .    .   1   1   6    6    ILE   MG     H   .   .   .   1   1   7    7    PRO   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   MG     .   .   A   .   7    PRO   HA     .   .   .   6    ILE   QG2    .   .   .   .   .   7    PRO   HA     .   .   rr_2ruo   1    
     98    1   .    .   1   1   6    6    ILE   MG     H   .   .   .   1   1   7    7    PRO   HG2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   MG     .   .   A   .   7    PRO   HG2    .   .   .   6    ILE   QG2    .   .   .   .   .   7    PRO   HG2    .   .   rr_2ruo   1    
     99    1   OR   .   1   1   6    6    ILE   MG     H   .   .   .   1   1   7    7    PRO   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   MG     .   .   A   .   7    PRO   HD2    .   .   .   6    ILE   QG2    .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     99    2   OR   .   1   1   6    6    ILE   MG     H   .   .   .   1   1   7    7    PRO   HD3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   MG     .   .   A   .   7    PRO   HD3    .   .   .   6    ILE   QG2    .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     100   1   .    .   1   1   6    6    ILE   H      H   .   .   .   1   1   7    7    PRO   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   7    PRO   HA     .   .   .   6    ILE   H      .   .   .   .   .   7    PRO   HA     .   .   rr_2ruo   1    
     101   1   .    .   1   1   7    7    PRO   HB3    H   .   .   .   1   1   8    8    PHE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   7    PRO   HB3    .   .   A   .   8    PHE   H      .   .   .   7    PRO   HB3    .   .   .   .   .   8    PHE   H      .   .   rr_2ruo   1    
     102   1   OR   .   1   1   6    6    ILE   H      H   .   .   .   1   1   7    7    PRO   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   7    PRO   HD2    .   .   .   6    ILE   H      .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     102   2   OR   .   1   1   6    6    ILE   H      H   .   .   .   1   1   7    7    PRO   HD3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   7    PRO   HD3    .   .   .   6    ILE   H      .   .   .   .   .   7    PRO   QD     .   .   rr_2ruo   1    
     103   1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   9    ALA   H      .   .   .   8    PHE   HA     .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     104   1   .    .   1   1   9    9    ALA   H      H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   9    ALA   H      .   .   A   .   8    PHE   HB2    .   .   .   9    ALA   H      .   .   .   .   .   8    PHE   QB2    .   .   rr_2ruo   1    
     105   1   .    .   1   1   9    9    ALA   H      H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   9    ALA   H      .   .   A   .   8    PHE   HB3    .   .   .   9    ALA   H      .   .   .   .   .   8    PHE   QB3    .   .   rr_2ruo   1    
     106   1   .    .   1   1   8    8    PHE   HD1    H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HD1    .   .   A   .   9    ALA   H      .   .   .   8    PHE   HD1    .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     107   1   .    .   1   1   8    8    PHE   HD2    H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   8    PHE   HD2    .   .   A   .   9    ALA   H      .   .   .   8    PHE   HD2    .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     108   1   .    .   1   1   11   11   GLN   HA     H   .   .   .   1   1   12   12   MET   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   11   GLN   HA     .   .   A   .   12   MET   H      .   .   .   11   GLN   HA     .   .   .   .   .   12   MET   H      .   .   rr_2ruo   1    
     109   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   14   14   TYR   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   14   TYR   H      .   .   .   13   ALA   HA     .   .   .   .   .   14   TYR   H      .   .   rr_2ruo   1    
     110   1   .    .   1   1   13   13   ALA   MB     H   .   .   .   1   1   14   14   TYR   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   MB     .   .   A   .   14   TYR   H      .   .   .   13   ALA   HB     .   .   .   .   .   14   TYR   H      .   .   rr_2ruo   1    
     111   1   .    .   1   1   14   14   TYR   HA     H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   14   TYR   HA     .   .   A   .   15   ARG   H      .   .   .   14   TYR   HA     .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     112   1   OR   .   1   1   13   13   ALA   H      H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   H      .   .   A   .   14   TYR   HB2    .   .   .   13   ALA   H      .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     112   2   OR   .   1   1   13   13   ALA   H      H   .   .   .   1   1   14   14   TYR   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   H      .   .   A   .   14   TYR   HB3    .   .   .   13   ALA   H      .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     113   1   OR   .   1   1   15   15   ARG   H      H   .   .   .   1   1   14   14   TYR   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   15   ARG   H      .   .   A   .   14   TYR   HB2    .   .   .   15   ARG   H      .   .   .   .   .   14   TYR   QB     .   .   rr_2ruo   1    
     113   2   OR   .   1   1   14   14   TYR   HB3    H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HB3    .   .   A   .   15   ARG   H      .   .   .   14   TYR   QB     .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     114   1   .    .   1   1   15   15   ARG   HA     H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   15   ARG   HA     .   .   A   .   16   PHE   H      .   .   .   15   ARG   HA     .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     115   1   .    .   1   1   15   15   ARG   HB2    H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   15   ARG   HB2    .   .   A   .   16   PHE   H      .   .   .   15   ARG   HB2    .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     116   1   .    .   1   1   15   15   ARG   HB3    H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   15   ARG   HB3    .   .   A   .   16   PHE   H      .   .   .   15   ARG   HB3    .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     117   1   OR   .   1   1   3    3    ALA   H      H   .   .   .   1   1   4    4    LEU   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   3    ALA   H      .   .   A   .   4    LEU   HB2    .   .   .   3    ALA   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     117   2   OR   .   1   1   3    3    ALA   H      H   .   .   .   1   1   4    4    LEU   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   3    ALA   H      .   .   A   .   4    LEU   HB3    .   .   .   3    ALA   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     118   1   OR   .   1   1   6    6    ILE   H      H   .   .   .   1   1   4    4    LEU   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   H      .   .   A   .   4    LEU   HB2    .   .   .   6    ILE   H      .   .   .   .   .   4    LEU   QB     .   .   rr_2ruo   1    
     118   2   OR   .   1   1   4    4    LEU   HB3    H   .   .   .   1   1   6    6    ILE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   4    LEU   HB3    .   .   A   .   6    ILE   H      .   .   .   4    LEU   QB     .   .   .   .   .   6    ILE   H      .   .   rr_2ruo   1    
     119   1   OR   .   1   1   11   11   GLN   H      H   .   .   .   1   1   8    8    PHE   HB3    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   11   GLN   H      .   .   A   .   8    PHE   HB3    .   .   .   11   GLN   H      .   .   .   .   .   8    PHE   QB     .   .   rr_2ruo   1    
     119   2   OR   .   1   1   11   11   GLN   H      H   .   .   .   1   1   8    8    PHE   HB2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   11   GLN   H      .   .   A   .   8    PHE   HB2    .   .   .   11   GLN   H      .   .   .   .   .   8    PHE   QB     .   .   rr_2ruo   1    
     120   1   .    .   1   1   14   14   TYR   H      H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   14   TYR   H      .   .   A   .   16   PHE   H      .   .   .   14   TYR   H      .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     121   1   .    .   1   1   13   13   ALA   H      H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   13   ALA   H      .   .   A   .   15   ARG   H      .   .   .   13   ALA   H      .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     122   1   .    .   1   1   14   14   TYR   HA     H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   14   TYR   HA     .   .   A   .   16   PHE   H      .   .   .   14   TYR   HA     .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     123   1   .    .   1   1   12   12   MET   HA     H   .   .   .   1   1   14   14   TYR   H      H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   12   MET   HA     .   .   A   .   14   TYR   H      .   .   .   12   MET   HA     .   .   .   .   .   14   TYR   H      .   .   rr_2ruo   1    
     124   1   .    .   1   1   14   14   TYR   HD1    H   .   .   .   1   1   15   15   ARG   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HD1    .   .   A   .   15   ARG   HA     .   .   .   14   TYR   HD1    .   .   .   .   .   15   ARG   HA     .   .   rr_2ruo   1    
     125   1   .    .   1   1   14   14   TYR   HD2    H   .   .   .   1   1   15   15   ARG   HA     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HD2    .   .   A   .   15   ARG   HA     .   .   .   14   TYR   HD2    .   .   .   .   .   15   ARG   HA     .   .   rr_2ruo   1    
     126   1   .    .   1   1   12   12   MET   HA     H   .   .   .   1   1   14   14   TYR   QE     H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   12   MET   HA     .   .   A   .   14   TYR   QE     .   .   .   12   MET   HA     .   .   .   .   .   14   TYR   QE     .   .   rr_2ruo   1    
     127   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   16   16   PHE   HD1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   16   PHE   HD1    .   .   .   13   ALA   HA     .   .   .   .   .   16   PHE   HD1    .   .   rr_2ruo   1    
     128   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   16   16   PHE   HD2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   16   PHE   HD2    .   .   .   13   ALA   HA     .   .   .   .   .   16   PHE   HD2    .   .   rr_2ruo   1    
     129   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   16   16   PHE   HE1    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   16   PHE   HE1    .   .   .   13   ALA   HA     .   .   .   .   .   16   PHE   HE1    .   .   rr_2ruo   1    
     130   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   16   16   PHE   HE2    H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   16   PHE   HE2    .   .   .   13   ALA   HA     .   .   .   .   .   16   PHE   HE2    .   .   rr_2ruo   1    
     131   1   .    .   1   1   14   14   TYR   HD1    H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   14   TYR   HD1    .   .   A   .   16   PHE   H      .   .   .   14   TYR   HD1    .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     132   1   .    .   1   1   6    6    ILE   MG     H   .   .   .   1   1   9    9    ALA   H      H   .   .   .   .   .   .   .   5.0   .   .   .   .   .   A   .   6    ILE   MG     .   .   A   .   9    ALA   H      .   .   .   6    ILE   QG2    .   .   .   .   .   9    ALA   H      .   .   rr_2ruo   1    
     133   1   .    .   1   1   13   13   ALA   HA     H   .   .   .   1   1   16   16   PHE   H      H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   13   ALA   HA     .   .   A   .   16   PHE   H      .   .   .   13   ALA   HA     .   .   .   .   .   16   PHE   H      .   .   rr_2ruo   1    
     134   1   .    .   1   1   10   10   MET   HA     H   .   .   .   1   1   14   14   TYR   H      H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   10   MET   HA     .   .   A   .   14   TYR   H      .   .   .   10   MET   HA     .   .   .   .   .   14   TYR   H      .   .   rr_2ruo   1    
     135   1   .    .   1   1   11   11   GLN   HA     H   .   .   .   1   1   15   15   ARG   H      H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   11   GLN   HA     .   .   A   .   15   ARG   H      .   .   .   11   GLN   HA     .   .   .   .   .   15   ARG   H      .   .   rr_2ruo   1    
     136   1   .    .   1   1   8    8    PHE   HA     H   .   .   .   1   1   12   12   MET   H      H   .   .   .   .   .   .   .   4.5   .   .   .   .   .   A   .   8    PHE   HA     .   .   A   .   12   MET   H      .   .   .   8    PHE   HA     .   .   .   .   .   12   MET   H      .   .   rr_2ruo   1    
     137   1   .    .   1   1   5    5    GLN   HG2    H   .   .   .   1   1   5    5    GLN   HE21   H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   5    GLN   HG2    .   .   A   .   5    GLN   HE21   .   .   .   5    GLN   QG2    .   .   .   .   .   5    GLN   QE21   .   .   rr_2ruo   1    
     138   1   .    .   1   1   5    5    GLN   HG2    H   .   .   .   1   1   5    5    GLN   HE22   H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   5    GLN   HG2    .   .   A   .   5    GLN   HE22   .   .   .   5    GLN   QG2    .   .   .   .   .   5    GLN   QE22   .   .   rr_2ruo   1    
     139   1   .    .   1   1   5    5    GLN   HE21   H   .   .   .   1   1   5    5    GLN   HE22   H   .   .   .   .   .   .   .   2.5   .   .   .   .   .   A   .   5    GLN   HE21   .   .   A   .   5    GLN   HE22   .   .   .   5    GLN   QE21   .   .   .   .   .   5    GLN   QE22   .   .   rr_2ruo   1    
     140   1   .    .   1   1   11   11   GLN   HG2    H   .   .   .   1   1   11   11   GLN   HE21   H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   11   GLN   HG2    .   .   A   .   11   GLN   HE21   .   .   .   11   GLN   QG2    .   .   .   .   .   11   GLN   QE21   .   .   rr_2ruo   1    
     141   1   .    .   1   1   11   11   GLN   HG2    H   .   .   .   1   1   11   11   GLN   HE22   H   .   .   .   .   .   .   .   3.5   .   .   .   .   .   A   .   11   GLN   HG2    .   .   A   .   11   GLN   HE22   .   .   .   11   GLN   QG2    .   .   .   .   .   11   GLN   QE22   .   .   rr_2ruo   1    
     142   1   .    .   1   1   11   11   GLN   HE22   H   .   .   .   1   1   12   12   MET   HG3    H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   11   GLN   HE22   .   .   A   .   12   MET   HG3    .   .   .   11   GLN   QE22   .   .   .   .   .   12   MET   QG3    .   .   rr_2ruo   1    
     143   1   .    .   1   1   11   11   GLN   HE22   H   .   .   .   1   1   12   12   MET   HG3    H   .   .   .   .   .   .   .   4.0   .   .   .   .   .   A   .   11   GLN   HE22   .   .   A   .   12   MET   HG3    .   .   .   11   GLN   QE22   .   .   .   .   .   12   MET   QG3    .   .   rr_2ruo   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   '8 PHE HA 8 PHE HZ 5.0 2.0 almost impossible'   31    1   31    47   rr_2ruo   1    
     2   '14 TYR HA 14 TYR QE 5.0 2.0'                   53    1   53    29   rr_2ruo   1    
     3   '16 PHE H 16 PHE HE1 5.0 2.0'                   71    1   71    29   rr_2ruo   1    
     4   '16 PHE H 16 PHE HE2 4.5 2.0'                   72    1   72    29   rr_2ruo   1    
     5   '16 PHE HA 16 PHE HE2 5.0 2.0'                  76    1   76    30   rr_2ruo   1    
     6   Sequential                                      87    1   87    11   rr_2ruo   1    
     7   'medium range(2<=i<=5)'                         123   1   123   22   rr_2ruo   1    
     8   '12 MET HA 14 TYR HD1 5.0 2.0'                  131   1   131   30   rr_2ruo   1    
     9   '12 MET HA 14 TYR HD2 5.0 2.0'                  132   1   132   30   rr_2ruo   1    

   stop_

save_

save_DYANA/DIANA_distance_constraints_3
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        DYANA/DIANA_distance_constraints_3
   _Gen_dist_constraint_list.Entry_ID            rr_2ruo
   _Gen_dist_constraint_list.ID                  2
   _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_2ruo   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   10   10   MET   H   H   .   .   .   1   1   6    6    ILE   O   O   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   10   MET   H   .   .   A   .   6    ILE   O   .   .   .   10   MET   H   .   .   .   .   .   6    ILE   O   .   .   rr_2ruo   2    
     2   1   .   .   1   1   12   12   MET   H   H   .   .   .   1   1   8    8    PHE   O   O   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   12   MET   H   .   .   A   .   8    PHE   O   .   .   .   12   MET   H   .   .   .   .   .   8    PHE   O   .   .   rr_2ruo   2    
     3   1   .   .   1   1   13   13   ALA   H   H   .   .   .   1   1   9    9    ALA   O   O   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   13   ALA   H   .   .   A   .   9    ALA   O   .   .   .   13   ALA   H   .   .   .   .   .   9    ALA   O   .   .   rr_2ruo   2    
     4   1   .   .   1   1   15   15   ARG   H   H   .   .   .   1   1   11   11   GLN   O   O   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   15   ARG   H   .   .   A   .   11   GLN   O   .   .   .   15   ARG   H   .   .   .   .   .   11   GLN   O   .   .   rr_2ruo   2    
     5   1   .   .   1   1   16   16   PHE   H   H   .   .   .   1   1   12   12   MET   O   O   .   .   .   .   .   .   .   3.0   .   .   .   .   .   A   .   16   PHE   H   .   .   A   .   12   MET   O   .   .   .   16   PHE   H   .   .   .   .   .   12   MET   O   .   .   rr_2ruo   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   '4 LEU O 8 PHE H 3.0 2.0'     1   1   1   27   rr_2ruo   2    
     2   '5 GLN O 9 ALA H 3.0 2.0'     2   1   2   27   rr_2ruo   2    
     3   '10 MET O 14 TYR H 3.0 2.0'   6   1   6   27   rr_2ruo   2    

   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_2ruo
   _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 VIRAL PROTEIN 06-NOV-14 2RUO *TITLE SOLUTION STRUCTURE OF INTERNAL FUSION PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: UNP RESIDUES 873-888 OF SPIKE GLYCOPROTEIN; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; *SOURCE 4 ORGANISM_COMMON: SARS-COV; *SOURCE 5 ORGANISM_TAXID: 227859; *SOURCE 6 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS SARS-COV, INTERNAL FUSION PEPTIDE, VIRAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR M.MAHAJAN, S.BHATTACHARJYA *REVDAT 1 26-NOV-14 2RUO 0'

save_
