data_wwPDB_remediated_restraints_file_for_PDB_entry_2jqc

# This wwPDB archive file contains, for PDB entry 2jqc:
#
# - 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_2jqc
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 2jqc'
   _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 2jqc'
   _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   2jqc   'Master copy'   rr_2jqc    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_2jqc
   _Assembly.ID                    1
   _Assembly.Name                  2jqc
   _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        1932.0565

   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   'L mr12'   1   $L_mr12   A   .   no   .   .   .   .   .   .   rr_2jqc   1    

   stop_

save_

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

save_L_mr12
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     L_mr12
   _Entity.Entry_ID                         rr_2jqc
   _Entity.ID                               1
   _Entity.Name                             L_mr12
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code      DWEYHAHPKXNSFWT
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     yes
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Number_of_monomers               15
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   1932.0565

   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    .   ASP   .   rr_2jqc   1    
     2    .   TRP   .   rr_2jqc   1    
     3    .   GLU   .   rr_2jqc   1    
     4    .   TYR   .   rr_2jqc   1    
     5    .   HIS   .   rr_2jqc   1    
     6    .   ALA   .   rr_2jqc   1    
     7    .   HIS   .   rr_2jqc   1    
     8    .   PRO   .   rr_2jqc   1    
     9    .   LYS   .   rr_2jqc   1    
     10   .   HYP   .   rr_2jqc   1    
     11   .   ASN   .   rr_2jqc   1    
     12   .   SER   .   rr_2jqc   1    
     13   .   PHE   .   rr_2jqc   1    
     14   .   TRP   .   rr_2jqc   1    
     15   .   THR   .   rr_2jqc   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

     .   ASP   1    1    rr_2jqc   1    
     .   TRP   2    2    rr_2jqc   1    
     .   GLU   3    3    rr_2jqc   1    
     .   TYR   4    4    rr_2jqc   1    
     .   HIS   5    5    rr_2jqc   1    
     .   ALA   6    6    rr_2jqc   1    
     .   HIS   7    7    rr_2jqc   1    
     .   PRO   8    8    rr_2jqc   1    
     .   LYS   9    9    rr_2jqc   1    
     .   HYP   10   10   rr_2jqc   1    
     .   ASN   11   11   rr_2jqc   1    
     .   SER   12   12   rr_2jqc   1    
     .   PHE   13   13   rr_2jqc   1    
     .   TRP   14   14   rr_2jqc   1    
     .   THR   15   15   rr_2jqc   1    

   stop_

save_

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

save_chem_comp_HYP
   _Chem_comp.Sf_category                  chem_comp
   _Chem_comp.Sf_framecode                 chem_comp_HYP
   _Chem_comp.Entry_ID                     rr_2jqc
   _Chem_comp.ID                           HYP
   _Chem_comp.Name                         4-HYDROXYPROLINE
   _Chem_comp.Type                         'L-peptide linking'
   _Chem_comp.PDB_code                     HYP
   _Chem_comp.Std_deriv_one_letter_code    P
   _Chem_comp.Std_deriv_three_letter_code  Pro
   _Chem_comp.Std_deriv_PDB_code           PRO
   _Chem_comp.Std_deriv_chem_comp_name     PROLINE
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C5 H7 N O2'
   _Chem_comp.Formula_weight               113.1158

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

     (4R)-4-hydroxy-L-proline   name   rr_2jqc   HYP    

   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_2jqc
   _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_2jqc
   _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   2jqc.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0     rr_2jqc   1    
     1   2jqc.mr   .   .   DYANA/DIANA   2   distance                 NOE                simple             160   rr_2jqc   1    
     1   2jqc.mr   .   .   DYANA/DIANA   3   distance                 'hydrogen bond'    simple             4     rr_2jqc   1    
     1   2jqc.mr   .   .   DYANA/DIANA   4   'dihedral angle'         'Not applicable'   'Not applicable'   6     rr_2jqc   1    
     1   2jqc.mr   .   .   'MR format'   5   'nomenclature mapping'   'Not applicable'   'Not applicable'   0     rr_2jqc   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_2jqc
   _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_2jqc   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   6    6    ALA   H     H   .   .   .   1   1   6    6    ALA   HA    H   .   .   .   .   .   .   .   3.21   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   6    ALA   HA    .   .   .   6    ALA   H     .   .   .   .   .   6    ALA   HA    .   .   rr_2jqc   1    
     2     1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   5    5    HIS   HA    H   .   .   .   .   .   .   .   3.33   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   5    HIS   HA    .   .   .   5    HIS   H     .   .   .   .   .   5    HIS   HA    .   .   rr_2jqc   1    
     3     1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   5    5    HIS   HB2   H   .   .   .   .   .   .   .   3.61   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   5    HIS   HB2   .   .   .   5    HIS   H     .   .   .   .   .   5    HIS   HB2   .   .   rr_2jqc   1    
     4     1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   5    5    HIS   HB3   H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   5    HIS   HB3   .   .   .   5    HIS   H     .   .   .   .   .   5    HIS   HB3   .   .   rr_2jqc   1    
     5     1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   4    4    TYR   HA    H   .   .   .   .   .   .   .   2.43   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   4    TYR   HA    .   .   .   5    HIS   H     .   .   .   .   .   4    TYR   HA    .   .   rr_2jqc   1    
     6     1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   7    7    HIS   HB2   H   .   .   .   .   .   .   .   2.58   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   7    HIS   HB2   .   .   .   7    HIS   H     .   .   .   .   .   7    HIS   HB2   .   .   rr_2jqc   1    
     7     1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   7    7    HIS   HB3   H   .   .   .   .   .   .   .   2.52   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   7    HIS   HB3   .   .   .   7    HIS   H     .   .   .   .   .   7    HIS   HB3   .   .   rr_2jqc   1    
     8     1   .    .   1   1   6    6    ALA   HA    H   .   .   .   1   1   7    7    HIS   H     H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   6    ALA   HA    .   .   A   .   7    HIS   H     .   .   .   6    ALA   HA    .   .   .   .   .   7    HIS   H     .   .   rr_2jqc   1    
     9     1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   7    7    HIS   HA    H   .   .   .   .   .   .   .   3.11   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   7    HIS   HA    .   .   .   7    HIS   H     .   .   .   .   .   7    HIS   HA    .   .   rr_2jqc   1    
     10    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   9    9    LYS   HA    H   .   .   .   .   .   .   .   3.21   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   9    LYS   HA    .   .   .   9    LYS   H     .   .   .   .   .   9    LYS   HA    .   .   rr_2jqc   1    
     11    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   8    8    PRO   HA    H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   8    PRO   HA    .   .   .   9    LYS   H     .   .   .   .   .   8    PRO   HA    .   .   rr_2jqc   1    
     12    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   9    9    LYS   HB2   H   .   .   .   .   .   .   .   2.90   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   9    LYS   HB2   .   .   .   9    LYS   H     .   .   .   .   .   9    LYS   HB2   .   .   rr_2jqc   1    
     13    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   9    9    LYS   HB3   H   .   .   .   .   .   .   .   2.49   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   9    LYS   HB3   .   .   .   9    LYS   H     .   .   .   .   .   9    LYS   HB3   .   .   rr_2jqc   1    
     14    1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   7    7    HIS   H     H   .   .   .   .   .   .   .   3.83   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   7    HIS   H     .   .   .   6    ALA   H     .   .   .   .   .   7    HIS   H     .   .   rr_2jqc   1    
     15    1   .    .   1   1   8    8    PRO   HA    H   .   .   .   1   1   8    8    PRO   HB2   H   .   .   .   .   .   .   .   2.59   .   .   .   .   .   A   .   8    PRO   HA    .   .   A   .   8    PRO   HB2   .   .   .   8    PRO   HA    .   .   .   .   .   8    PRO   HB2   .   .   rr_2jqc   1    
     16    1   .    .   1   1   8    8    PRO   HA    H   .   .   .   1   1   8    8    PRO   HB3   H   .   .   .   .   .   .   .   2.86   .   .   .   .   .   A   .   8    PRO   HA    .   .   A   .   8    PRO   HB3   .   .   .   8    PRO   HA    .   .   .   .   .   8    PRO   HB3   .   .   rr_2jqc   1    
     17    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   8    8    PRO   HB2   H   .   .   .   .   .   .   .   3.33   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   8    PRO   HB2   .   .   .   9    LYS   H     .   .   .   .   .   8    PRO   HB2   .   .   rr_2jqc   1    
     18    1   OR   .   1   1   11   11   ASN   H     H   .   .   .   1   1   11   11   ASN   HB2   H   .   .   .   .   .   .   .   4.30   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   11   ASN   HB2   .   .   .   11   ASN   H     .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     18    2   OR   .   1   1   11   11   ASN   H     H   .   .   .   1   1   11   11   ASN   HB3   H   .   .   .   .   .   .   .   4.30   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   11   ASN   HB3   .   .   .   11   ASN   H     .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     19    1   OR   .   1   1   12   12   SER   H     H   .   .   .   1   1   11   11   ASN   HB2   H   .   .   .   .   .   .   .   4.65   .   .   .   .   .   A   .   12   SER   H     .   .   A   .   11   ASN   HB2   .   .   .   12   SER   H     .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     19    2   OR   .   1   1   11   11   ASN   HB3   H   .   .   .   1   1   12   12   SER   H     H   .   .   .   .   .   .   .   4.65   .   .   .   .   .   A   .   11   ASN   HB3   .   .   A   .   12   SER   H     .   .   .   11   ASN   QB    .   .   .   .   .   12   SER   H     .   .   rr_2jqc   1    
     20    1   OR   .   1   1   12   12   SER   H     H   .   .   .   1   1   12   12   SER   HB2   H   .   .   .   .   .   .   .   4.31   .   .   .   .   .   A   .   12   SER   H     .   .   A   .   12   SER   HB2   .   .   .   12   SER   H     .   .   .   .   .   12   SER   QB    .   .   rr_2jqc   1    
     20    2   OR   .   1   1   12   12   SER   H     H   .   .   .   1   1   12   12   SER   HB3   H   .   .   .   .   .   .   .   4.31   .   .   .   .   .   A   .   12   SER   H     .   .   A   .   12   SER   HB3   .   .   .   12   SER   H     .   .   .   .   .   12   SER   QB    .   .   rr_2jqc   1    
     21    1   .    .   1   1   13   13   PHE   H     H   .   .   .   1   1   13   13   PHE   HA    H   .   .   .   .   .   .   .   2.74   .   .   .   .   .   A   .   13   PHE   H     .   .   A   .   13   PHE   HA    .   .   .   13   PHE   H     .   .   .   .   .   13   PHE   HA    .   .   rr_2jqc   1    
     22    1   .    .   1   1   11   11   ASN   H     H   .   .   .   1   1   12   12   SER   H     H   .   .   .   .   .   .   .   3.27   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   12   SER   H     .   .   .   11   ASN   H     .   .   .   .   .   12   SER   H     .   .   rr_2jqc   1    
     23    1   .    .   1   1   9    9    LYS   HA    H   .   .   .   1   1   9    9    LYS   HB2   H   .   .   .   .   .   .   .   3.30   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   9    LYS   HB2   .   .   .   9    LYS   HA    .   .   .   .   .   9    LYS   HB2   .   .   rr_2jqc   1    
     24    1   .    .   1   1   9    9    LYS   HA    H   .   .   .   1   1   9    9    LYS   HB3   H   .   .   .   .   .   .   .   3.11   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   9    LYS   HB3   .   .   .   9    LYS   HA    .   .   .   .   .   9    LYS   HB3   .   .   rr_2jqc   1    
     25    1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   5    5    HIS   HB3   H   .   .   .   .   .   .   .   3.89   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   5    HIS   HB3   .   .   .   6    ALA   H     .   .   .   .   .   5    HIS   HB3   .   .   rr_2jqc   1    
     26    1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   5    5    HIS   HB2   H   .   .   .   .   .   .   .   3.73   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   5    HIS   HB2   .   .   .   6    ALA   H     .   .   .   .   .   5    HIS   HB2   .   .   rr_2jqc   1    
     27    1   .    .   1   1   4    4    TYR   HA    H   .   .   .   1   1   4    4    TYR   H     H   .   .   .   .   .   .   .   3.21   .   .   .   .   .   A   .   4    TYR   HA    .   .   A   .   4    TYR   H     .   .   .   4    TYR   HA    .   .   .   .   .   4    TYR   H     .   .   rr_2jqc   1    
     28    1   .    .   1   1   4    4    TYR   HA    H   .   .   .   1   1   4    4    TYR   HB3   H   .   .   .   .   .   .   .   3.14   .   .   .   .   .   A   .   4    TYR   HA    .   .   A   .   4    TYR   HB3   .   .   .   4    TYR   HA    .   .   .   .   .   4    TYR   HB3   .   .   rr_2jqc   1    
     29    1   .    .   1   1   3    3    GLU   H     H   .   .   .   1   1   3    3    GLU   HA    H   .   .   .   .   .   .   .   3.92   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   3    GLU   HA    .   .   .   3    GLU   H     .   .   .   .   .   3    GLU   HA    .   .   rr_2jqc   1    
     30    1   .    .   1   1   3    3    GLU   H     H   .   .   .   1   1   3    3    GLU   HB3   H   .   .   .   .   .   .   .   2.55   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   3    GLU   HB3   .   .   .   3    GLU   H     .   .   .   .   .   3    GLU   HB3   .   .   rr_2jqc   1    
     31    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   3    3    GLU   HB3   H   .   .   .   .   .   .   .   3.40   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   3    GLU   HB3   .   .   .   4    TYR   H     .   .   .   .   .   3    GLU   HB3   .   .   rr_2jqc   1    
     32    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   3    3    GLU   HB2   H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   3    GLU   HB2   .   .   .   4    TYR   H     .   .   .   .   .   3    GLU   HB2   .   .   rr_2jqc   1    
     33    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   3    3    GLU   HA    H   .   .   .   .   .   .   .   2.59   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   3    GLU   HA    .   .   .   4    TYR   H     .   .   .   .   .   3    GLU   HA    .   .   rr_2jqc   1    
     34    1   .    .   1   1   15   15   THR   H     H   .   .   .   1   1   15   15   THR   HB    H   .   .   .   .   .   .   .   3.83   .   .   .   .   .   A   .   15   THR   H     .   .   A   .   15   THR   HB    .   .   .   15   THR   H     .   .   .   .   .   15   THR   HB    .   .   rr_2jqc   1    
     35    1   OR   .   1   1   2    2    TRP   H     H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   4.34   .   .   .   .   .   A   .   2    TRP   H     .   .   A   .   2    TRP   HB2   .   .   .   2    TRP   H     .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     35    2   OR   .   1   1   2    2    TRP   H     H   .   .   .   1   1   2    2    TRP   HB3   H   .   .   .   .   .   .   .   4.34   .   .   .   .   .   A   .   2    TRP   H     .   .   A   .   2    TRP   HB3   .   .   .   2    TRP   H     .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     36    1   .    .   1   1   15   15   THR   H     H   .   .   .   1   1   14   14   TRP   HA    H   .   .   .   .   .   .   .   3.24   .   .   .   .   .   A   .   15   THR   H     .   .   A   .   14   TRP   HA    .   .   .   15   THR   H     .   .   .   .   .   14   TRP   HA    .   .   rr_2jqc   1    
     37    1   .    .   1   1   14   14   TRP   HA    H   .   .   .   1   1   14   14   TRP   H     H   .   .   .   .   .   .   .   3.52   .   .   .   .   .   A   .   14   TRP   HA    .   .   A   .   14   TRP   H     .   .   .   14   TRP   HA    .   .   .   .   .   14   TRP   H     .   .   rr_2jqc   1    
     38    1   OR   .   1   1   3    3    GLU   H     H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   5.17   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   2    TRP   HB2   .   .   .   3    GLU   H     .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     38    2   OR   .   1   1   3    3    GLU   H     H   .   .   .   1   1   2    2    TRP   HB3   H   .   .   .   .   .   .   .   5.17   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   2    TRP   HB3   .   .   .   3    GLU   H     .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     39    1   .    .   1   1   2    2    TRP   H     H   .   .   .   1   1   2    2    TRP   HA    H   .   .   .   .   .   .   .   4.07   .   .   .   .   .   A   .   2    TRP   H     .   .   A   .   2    TRP   HA    .   .   .   2    TRP   H     .   .   .   .   .   2    TRP   HA    .   .   rr_2jqc   1    
     40    1   .    .   1   1   3    3    GLU   H     H   .   .   .   1   1   2    2    TRP   HA    H   .   .   .   .   .   .   .   2.77   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   2    TRP   HA    .   .   .   3    GLU   H     .   .   .   .   .   2    TRP   HA    .   .   rr_2jqc   1    
     41    1   .    .   1   1   14   14   TRP   H     H   .   .   .   1   1   12   12   SER   HA    H   .   .   .   .   .   .   .   3.30   .   .   .   .   .   A   .   14   TRP   H     .   .   A   .   12   SER   HA    .   .   .   14   TRP   H     .   .   .   .   .   12   SER   HA    .   .   rr_2jqc   1    
     42    1   .    .   1   1   14   14   TRP   H     H   .   .   .   1   1   14   14   TRP   HB2   H   .   .   .   .   .   .   .   3.55   .   .   .   .   .   A   .   14   TRP   H     .   .   A   .   14   TRP   HB2   .   .   .   14   TRP   H     .   .   .   .   .   14   TRP   HB2   .   .   rr_2jqc   1    
     43    1   .    .   1   1   14   14   TRP   H     H   .   .   .   1   1   14   14   TRP   HB3   H   .   .   .   .   .   .   .   3.92   .   .   .   .   .   A   .   14   TRP   H     .   .   A   .   14   TRP   HB3   .   .   .   14   TRP   H     .   .   .   .   .   14   TRP   HB3   .   .   rr_2jqc   1    
     44    1   .    .   1   1   4    4    TYR   HA    H   .   .   .   1   1   4    4    TYR   HB2   H   .   .   .   .   .   .   .   2.59   .   .   .   .   .   A   .   4    TYR   HA    .   .   A   .   4    TYR   HB2   .   .   .   4    TYR   HA    .   .   .   .   .   4    TYR   HB2   .   .   rr_2jqc   1    
     45    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   4    4    TYR   HB3   H   .   .   .   .   .   .   .   3.21   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   4    TYR   HB3   .   .   .   4    TYR   H     .   .   .   .   .   4    TYR   HB3   .   .   rr_2jqc   1    
     46    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   4    4    TYR   HB2   H   .   .   .   .   .   .   .   3.17   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   4    TYR   HB2   .   .   .   4    TYR   H     .   .   .   .   .   4    TYR   HB2   .   .   rr_2jqc   1    
     47    1   .    .   1   1   12   12   SER   H     H   .   .   .   1   1   12   12   SER   HA    H   .   .   .   .   .   .   .   2.80   .   .   .   .   .   A   .   12   SER   H     .   .   A   .   12   SER   HA    .   .   .   12   SER   H     .   .   .   .   .   12   SER   HA    .   .   rr_2jqc   1    
     48    1   .    .   1   1   13   13   PHE   H     H   .   .   .   1   1   13   13   PHE   HB2   H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   13   PHE   H     .   .   A   .   13   PHE   HB2   .   .   .   13   PHE   H     .   .   .   .   .   13   PHE   HB2   .   .   rr_2jqc   1    
     49    1   .    .   1   1   13   13   PHE   H     H   .   .   .   1   1   13   13   PHE   HB3   H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   13   PHE   H     .   .   A   .   13   PHE   HB3   .   .   .   13   PHE   H     .   .   .   .   .   13   PHE   HB3   .   .   rr_2jqc   1    
     50    1   .    .   1   1   14   14   TRP   H     H   .   .   .   1   1   13   13   PHE   HB3   H   .   .   .   .   .   .   .   4.26   .   .   .   .   .   A   .   14   TRP   H     .   .   A   .   13   PHE   HB3   .   .   .   14   TRP   H     .   .   .   .   .   13   PHE   HB3   .   .   rr_2jqc   1    
     51    1   .    .   1   1   14   14   TRP   H     H   .   .   .   1   1   13   13   PHE   HB2   H   .   .   .   .   .   .   .   5.07   .   .   .   .   .   A   .   14   TRP   H     .   .   A   .   13   PHE   HB2   .   .   .   14   TRP   H     .   .   .   .   .   13   PHE   HB2   .   .   rr_2jqc   1    
     52    1   .    .   1   1   9    9    LYS   HB3   H   .   .   .   1   1   11   11   ASN   H     H   .   .   .   .   .   .   .   4.66   .   .   .   .   .   A   .   9    LYS   HB3   .   .   A   .   11   ASN   H     .   .   .   9    LYS   HB3   .   .   .   .   .   11   ASN   H     .   .   rr_2jqc   1    
     53    1   .    .   1   1   3    3    GLU   H     H   .   .   .   1   1   2    2    TRP   H     H   .   .   .   .   .   .   .   4.01   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   2    TRP   H     .   .   .   3    GLU   H     .   .   .   .   .   2    TRP   H     .   .   rr_2jqc   1    
     54    1   .    .   1   1   2    2    TRP   H     H   .   .   .   1   1   1    1    ASP   HA    H   .   .   .   .   .   .   .   3.11   .   .   .   .   .   A   .   2    TRP   H     .   .   A   .   1    ASP   HA    .   .   .   2    TRP   H     .   .   .   .   .   1    ASP   HA    .   .   rr_2jqc   1    
     55    1   .    .   1   1   7    7    HIS   HB3   H   .   .   .   1   1   7    7    HIS   HA    H   .   .   .   .   .   .   .   3.05   .   .   .   .   .   A   .   7    HIS   HB3   .   .   A   .   7    HIS   HA    .   .   .   7    HIS   HB3   .   .   .   .   .   7    HIS   HA    .   .   rr_2jqc   1    
     56    1   .    .   1   1   7    7    HIS   HB2   H   .   .   .   1   1   7    7    HIS   HA    H   .   .   .   .   .   .   .   3.05   .   .   .   .   .   A   .   7    HIS   HB2   .   .   A   .   7    HIS   HA    .   .   .   7    HIS   HB2   .   .   .   .   .   7    HIS   HA    .   .   rr_2jqc   1    
     57    1   .    .   1   1   5    5    HIS   HA    H   .   .   .   1   1   5    5    HIS   HB2   H   .   .   .   .   .   .   .   3.14   .   .   .   .   .   A   .   5    HIS   HA    .   .   A   .   5    HIS   HB2   .   .   .   5    HIS   HA    .   .   .   .   .   5    HIS   HB2   .   .   rr_2jqc   1    
     58    1   .    .   1   1   15   15   THR   H     H   .   .   .   1   1   15   15   THR   HA    H   .   .   .   .   .   .   .   4.29   .   .   .   .   .   A   .   15   THR   H     .   .   A   .   15   THR   HA    .   .   .   15   THR   H     .   .   .   .   .   15   THR   HA    .   .   rr_2jqc   1    
     59    1   .    .   1   1   3    3    GLU   HA    H   .   .   .   1   1   3    3    GLU   HB3   H   .   .   .   .   .   .   .   3.42   .   .   .   .   .   A   .   3    GLU   HA    .   .   A   .   3    GLU   HB3   .   .   .   3    GLU   HA    .   .   .   .   .   3    GLU   HB3   .   .   rr_2jqc   1    
     60    1   .    .   1   1   3    3    GLU   HA    H   .   .   .   1   1   3    3    GLU   HB2   H   .   .   .   .   .   .   .   2.52   .   .   .   .   .   A   .   3    GLU   HA    .   .   A   .   3    GLU   HB2   .   .   .   3    GLU   HA    .   .   .   .   .   3    GLU   HB2   .   .   rr_2jqc   1    
     61    1   .    .   1   1   9    9    LYS   H     H   .   .   .   1   1   8    8    PRO   HB3   H   .   .   .   .   .   .   .   3.55   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   8    PRO   HB3   .   .   .   9    LYS   H     .   .   .   .   .   8    PRO   HB3   .   .   rr_2jqc   1    
     62    1   .    .   1   1   3    3    GLU   H     H   .   .   .   1   1   3    3    GLU   HB2   H   .   .   .   .   .   .   .   3.42   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   3    GLU   HB2   .   .   .   3    GLU   H     .   .   .   .   .   3    GLU   HB2   .   .   rr_2jqc   1    
     63    1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   5    5    HIS   HA    H   .   .   .   .   .   .   .   2.49   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   5    HIS   HA    .   .   .   6    ALA   H     .   .   .   .   .   5    HIS   HA    .   .   rr_2jqc   1    
     64    1   .    .   1   1   11   11   ASN   H     H   .   .   .   1   1   11   11   ASN   HA    H   .   .   .   .   .   .   .   2.70   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   11   ASN   HA    .   .   .   11   ASN   H     .   .   .   .   .   11   ASN   HA    .   .   rr_2jqc   1    
     65    1   OR   .   1   1   9    9    LYS   H     H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   6.20   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   H     .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     65    2   OR   .   1   1   9    9    LYS   H     H   .   .   .   1   1   9    9    LYS   HG3   H   .   .   .   .   .   .   .   6.20   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   9    LYS   HG3   .   .   .   9    LYS   H     .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     66    1   OR   .   1   1   9    9    LYS   HD3   H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   9    LYS   HD3   .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   QD    .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     66    2   OR   .   1   1   9    9    LYS   HD2   H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   9    LYS   HD2   .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   QD    .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     66    3   OR   .   1   1   9    9    LYS   HG3   H   .   .   .   1   1   9    9    LYS   HD2   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   9    LYS   HG3   .   .   A   .   9    LYS   HD2   .   .   .   9    LYS   QG    .   .   .   .   .   9    LYS   QD    .   .   rr_2jqc   1    
     66    4   OR   .   1   1   9    9    LYS   HG3   H   .   .   .   1   1   9    9    LYS   HD3   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   9    LYS   HG3   .   .   A   .   9    LYS   HD3   .   .   .   9    LYS   QG    .   .   .   .   .   9    LYS   QD    .   .   rr_2jqc   1    
     67    1   OR   .   1   1   9    9    LYS   HB2   H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   3.28   .   .   .   .   .   A   .   9    LYS   HB2   .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   HB2   .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     67    2   OR   .   1   1   9    9    LYS   HB2   H   .   .   .   1   1   9    9    LYS   HG3   H   .   .   .   .   .   .   .   3.28   .   .   .   .   .   A   .   9    LYS   HB2   .   .   A   .   9    LYS   HG3   .   .   .   9    LYS   HB2   .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     68    1   OR   .   1   1   9    9    LYS   HB3   H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   4.28   .   .   .   .   .   A   .   9    LYS   HB3   .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   HB3   .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     68    2   OR   .   1   1   9    9    LYS   HB3   H   .   .   .   1   1   9    9    LYS   HG3   H   .   .   .   .   .   .   .   4.28   .   .   .   .   .   A   .   9    LYS   HB3   .   .   A   .   9    LYS   HG3   .   .   .   9    LYS   HB3   .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     69    1   .    .   1   1   7    7    HIS   HB2   H   .   .   .   1   1   7    7    HIS   HD2   H   .   .   .   .   .   .   .   4.88   .   .   .   .   .   A   .   7    HIS   HB2   .   .   A   .   7    HIS   HD2   .   .   .   7    HIS   HB2   .   .   .   .   .   7    HIS   HD2   .   .   rr_2jqc   1    
     70    1   .    .   1   1   7    7    HIS   HB3   H   .   .   .   1   1   7    7    HIS   HD2   H   .   .   .   .   .   .   .   3.58   .   .   .   .   .   A   .   7    HIS   HB3   .   .   A   .   7    HIS   HD2   .   .   .   7    HIS   HB3   .   .   .   .   .   7    HIS   HD2   .   .   rr_2jqc   1    
     71    1   .    .   1   1   7    7    HIS   HB3   H   .   .   .   1   1   7    7    HIS   HE1   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   7    HIS   HB3   .   .   A   .   7    HIS   HE1   .   .   .   7    HIS   HB3   .   .   .   .   .   7    HIS   HE1   .   .   rr_2jqc   1    
     72    1   OR   .   1   1   8    8    PRO   HD2   H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   4.28   .   .   .   .   .   A   .   8    PRO   HD2   .   .   A   .   8    PRO   HG2   .   .   .   8    PRO   HD2   .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     72    2   OR   .   1   1   8    8    PRO   HD2   H   .   .   .   1   1   8    8    PRO   HG3   H   .   .   .   .   .   .   .   4.28   .   .   .   .   .   A   .   8    PRO   HD2   .   .   A   .   8    PRO   HG3   .   .   .   8    PRO   HD2   .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     73    1   OR   .   1   1   8    8    PRO   HD3   H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   4.19   .   .   .   .   .   A   .   8    PRO   HD3   .   .   A   .   8    PRO   HG2   .   .   .   8    PRO   HD3   .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     73    2   OR   .   1   1   8    8    PRO   HG3   H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   4.19   .   .   .   .   .   A   .   8    PRO   HG3   .   .   A   .   8    PRO   HD3   .   .   .   8    PRO   QG    .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     74    1   OR   .   1   1   8    8    PRO   HA    H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   3.85   .   .   .   .   .   A   .   8    PRO   HA    .   .   A   .   8    PRO   HG2   .   .   .   8    PRO   HA    .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     74    2   OR   .   1   1   8    8    PRO   HA    H   .   .   .   1   1   8    8    PRO   HG3   H   .   .   .   .   .   .   .   3.85   .   .   .   .   .   A   .   8    PRO   HA    .   .   A   .   8    PRO   HG3   .   .   .   8    PRO   HA    .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     75    1   .    .   1   1   8    8    PRO   HB2   H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   4.00   .   .   .   .   .   A   .   8    PRO   HB2   .   .   A   .   8    PRO   HD2   .   .   .   8    PRO   HB2   .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   1    
     76    1   .    .   1   1   8    8    PRO   HB2   H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   4.00   .   .   .   .   .   A   .   8    PRO   HB2   .   .   A   .   8    PRO   HD3   .   .   .   8    PRO   HB2   .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     77    1   OR   .   1   1   8    8    PRO   HB3   H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   4.43   .   .   .   .   .   A   .   8    PRO   HB3   .   .   A   .   8    PRO   HG2   .   .   .   8    PRO   HB3   .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     77    2   OR   .   1   1   8    8    PRO   HB3   H   .   .   .   1   1   8    8    PRO   HG3   H   .   .   .   .   .   .   .   4.43   .   .   .   .   .   A   .   8    PRO   HB3   .   .   A   .   8    PRO   HG3   .   .   .   8    PRO   HB3   .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     78    1   .    .   1   1   8    8    PRO   HB2   H   .   .   .   1   1   8    8    PRO   HB3   H   .   .   .   .   .   .   .   2.40   .   .   .   .   .   A   .   8    PRO   HB2   .   .   A   .   8    PRO   HB3   .   .   .   8    PRO   HB2   .   .   .   .   .   8    PRO   HB3   .   .   rr_2jqc   1    
     79    1   OR   .   1   1   7    7    HIS   HA    H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   6.39   .   .   .   .   .   A   .   7    HIS   HA    .   .   A   .   8    PRO   HG2   .   .   .   7    HIS   HA    .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     79    2   OR   .   1   1   7    7    HIS   HA    H   .   .   .   1   1   8    8    PRO   HG3   H   .   .   .   .   .   .   .   6.39   .   .   .   .   .   A   .   7    HIS   HA    .   .   A   .   8    PRO   HG3   .   .   .   7    HIS   HA    .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     80    1   OR   .   1   1   9    9    LYS   H     H   .   .   .   1   1   8    8    PRO   HG2   H   .   .   .   .   .   .   .   6.39   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   8    PRO   HG2   .   .   .   9    LYS   H     .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     80    2   OR   .   1   1   9    9    LYS   H     H   .   .   .   1   1   8    8    PRO   HG3   H   .   .   .   .   .   .   .   6.39   .   .   .   .   .   A   .   9    LYS   H     .   .   A   .   8    PRO   HG3   .   .   .   9    LYS   H     .   .   .   .   .   8    PRO   QG    .   .   rr_2jqc   1    
     81    1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   4.85   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   8    PRO   HD3   .   .   .   7    HIS   H     .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     82    1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   5.16   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   8    PRO   HD2   .   .   .   7    HIS   H     .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   1    
     83    1   .    .   1   1   7    7    HIS   HD2   H   .   .   .   1   1   7    7    HIS   HE1   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   7    HIS   HD2   .   .   A   .   7    HIS   HE1   .   .   .   7    HIS   HD2   .   .   .   .   .   7    HIS   HE1   .   .   rr_2jqc   1    
     84    1   OR   .   1   1   2    2    TRP   HD1   H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   5.67   .   .   .   .   .   A   .   2    TRP   HD1   .   .   A   .   2    TRP   HB2   .   .   .   2    TRP   HD1   .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     84    2   OR   .   1   1   2    2    TRP   HB3   H   .   .   .   1   1   2    2    TRP   HD1   H   .   .   .   .   .   .   .   5.67   .   .   .   .   .   A   .   2    TRP   HB3   .   .   A   .   2    TRP   HD1   .   .   .   2    TRP   QB    .   .   .   .   .   2    TRP   HD1   .   .   rr_2jqc   1    
     85    1   .    .   1   1   2    2    TRP   HA    H   .   .   .   1   1   2    2    TRP   HD1   H   .   .   .   .   .   .   .   5.10   .   .   .   .   .   A   .   2    TRP   HA    .   .   A   .   2    TRP   HD1   .   .   .   2    TRP   HA    .   .   .   .   .   2    TRP   HD1   .   .   rr_2jqc   1    
     86    1   .    .   1   1   2    2    TRP   HA    H   .   .   .   1   1   2    2    TRP   HE3   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   2    TRP   HA    .   .   A   .   2    TRP   HE3   .   .   .   2    TRP   HA    .   .   .   .   .   2    TRP   HE3   .   .   rr_2jqc   1    
     87    1   OR   .   1   1   9    9    LYS   HA    H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   6.07   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   9    LYS   HG2   .   .   .   9    LYS   HA    .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     87    2   OR   .   1   1   9    9    LYS   HA    H   .   .   .   1   1   9    9    LYS   HG3   H   .   .   .   .   .   .   .   6.07   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   9    LYS   HG3   .   .   .   9    LYS   HA    .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     88    1   .    .   1   1   4    4    TYR   HA    H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   6.57   .   .   .   .   .   A   .   4    TYR   HA    .   .   A   .   4    TYR   QD    .   .   .   4    TYR   HA    .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     89    1   .    .   1   1   4    4    TYR   QD    H   .   .   .   1   1   4    4    TYR   QE    H   .   .   .   .   .   .   .   7.37   .   .   .   .   .   A   .   4    TYR   QD    .   .   A   .   4    TYR   QE    .   .   .   4    TYR   QD    .   .   .   .   .   4    TYR   QE    .   .   rr_2jqc   1    
     90    1   .    .   1   1   4    4    TYR   HA    H   .   .   .   1   1   4    4    TYR   QE    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   4    TYR   HA    .   .   A   .   4    TYR   QE    .   .   .   4    TYR   HA    .   .   .   .   .   4    TYR   QE    .   .   rr_2jqc   1    
     91    1   .    .   1   1   6    6    ALA   HA    H   .   .   .   1   1   4    4    TYR   QE    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   6    ALA   HA    .   .   A   .   4    TYR   QE    .   .   .   6    ALA   HA    .   .   .   .   .   4    TYR   QE    .   .   rr_2jqc   1    
     92    1   .    .   1   1   6    6    ALA   HA    H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   6    ALA   HA    .   .   A   .   4    TYR   QD    .   .   .   6    ALA   HA    .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     93    1   .    .   1   1   4    4    TYR   H     H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   4    TYR   H     .   .   A   .   4    TYR   QD    .   .   .   4    TYR   H     .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     94    1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   4    TYR   QD    .   .   .   5    HIS   H     .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     95    1   .    .   1   1   8    8    PRO   HD2   H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   2.59   .   .   .   .   .   A   .   8    PRO   HD2   .   .   A   .   8    PRO   HD3   .   .   .   8    PRO   HD2   .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     96    1   .    .   1   1   2    2    TRP   H     H   .   .   .   1   1   2    2    TRP   HD1   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   2    TRP   H     .   .   A   .   2    TRP   HD1   .   .   .   2    TRP   H     .   .   .   .   .   2    TRP   HD1   .   .   rr_2jqc   1    
     97    1   .    .   1   1   5    5    HIS   HB3   H   .   .   .   1   1   5    5    HIS   HD2   H   .   .   .   .   .   .   .   4.97   .   .   .   .   .   A   .   5    HIS   HB3   .   .   A   .   5    HIS   HD2   .   .   .   5    HIS   HB3   .   .   .   .   .   5    HIS   HD2   .   .   rr_2jqc   1    
     98    1   .    .   1   1   14   14   TRP   HB3   H   .   .   .   1   1   14   14   TRP   HD1   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   14   TRP   HB3   .   .   A   .   14   TRP   HD1   .   .   .   14   TRP   HB3   .   .   .   .   .   14   TRP   HD1   .   .   rr_2jqc   1    
     99    1   .    .   1   1   4    4    TYR   HB3   H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   6.20   .   .   .   .   .   A   .   4    TYR   HB3   .   .   A   .   4    TYR   QD    .   .   .   4    TYR   HB3   .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     100   1   .    .   1   1   4    4    TYR   HB2   H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   6.51   .   .   .   .   .   A   .   4    TYR   HB2   .   .   A   .   4    TYR   QD    .   .   .   4    TYR   HB2   .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     101   1   .    .   1   1   5    5    HIS   HB2   H   .   .   .   1   1   5    5    HIS   HD2   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   5    HIS   HB2   .   .   A   .   5    HIS   HD2   .   .   .   5    HIS   HB2   .   .   .   .   .   5    HIS   HD2   .   .   rr_2jqc   1    
     102   1   .    .   1   1   5    5    HIS   HA    H   .   .   .   1   1   5    5    HIS   HD2   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   5    HIS   HA    .   .   A   .   5    HIS   HD2   .   .   .   5    HIS   HA    .   .   .   .   .   5    HIS   HD2   .   .   rr_2jqc   1    
     103   1   OR   .   1   1   2    2    TRP   HE3   H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   6.07   .   .   .   .   .   A   .   2    TRP   HE3   .   .   A   .   2    TRP   HB2   .   .   .   2    TRP   HE3   .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     103   2   OR   .   1   1   2    2    TRP   HB3   H   .   .   .   1   1   2    2    TRP   HE3   H   .   .   .   .   .   .   .   6.07   .   .   .   .   .   A   .   2    TRP   HB3   .   .   A   .   2    TRP   HE3   .   .   .   2    TRP   QB    .   .   .   .   .   2    TRP   HE3   .   .   rr_2jqc   1    
     104   1   .    .   1   1   2    2    TRP   HE1   H   .   .   .   1   1   2    2    TRP   HZ2   H   .   .   .   .   .   .   .   4.97   .   .   .   .   .   A   .   2    TRP   HE1   .   .   A   .   2    TRP   HZ2   .   .   .   2    TRP   HE1   .   .   .   .   .   2    TRP   HZ2   .   .   rr_2jqc   1    
     105   1   .    .   1   1   2    2    TRP   HZ2   H   .   .   .   1   1   2    2    TRP   HH2   H   .   .   .   .   .   .   .   2.46   .   .   .   .   .   A   .   2    TRP   HZ2   .   .   A   .   2    TRP   HH2   .   .   .   2    TRP   HZ2   .   .   .   .   .   2    TRP   HH2   .   .   rr_2jqc   1    
     106   1   .    .   1   1   2    2    TRP   HD1   H   .   .   .   1   1   2    2    TRP   HE1   H   .   .   .   .   .   .   .   3.48   .   .   .   .   .   A   .   2    TRP   HD1   .   .   A   .   2    TRP   HE1   .   .   .   2    TRP   HD1   .   .   .   .   .   2    TRP   HE1   .   .   rr_2jqc   1    
     107   1   OR   .   1   1   2    2    TRP   HE1   H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   2    TRP   HE1   .   .   A   .   2    TRP   HB2   .   .   .   2    TRP   HE1   .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     107   2   OR   .   1   1   2    2    TRP   HB3   H   .   .   .   1   1   2    2    TRP   HE1   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   2    TRP   HB3   .   .   A   .   2    TRP   HE1   .   .   .   2    TRP   QB    .   .   .   .   .   2    TRP   HE1   .   .   rr_2jqc   1    
     108   1   OR   .   1   1   11   11   ASN   H     H   .   .   .   1   1   9    9    LYS   HG2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   9    LYS   HG2   .   .   .   11   ASN   H     .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     108   2   OR   .   1   1   11   11   ASN   H     H   .   .   .   1   1   9    9    LYS   HG3   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   9    LYS   HG3   .   .   .   11   ASN   H     .   .   .   .   .   9    LYS   QG    .   .   rr_2jqc   1    
     109   1   .    .   1   1   13   13   PHE   QE    H   .   .   .   1   1   13   13   PHE   QD    H   .   .   .   .   .   .   .   6.69   .   .   .   .   .   A   .   13   PHE   QE    .   .   A   .   13   PHE   QD    .   .   .   13   PHE   QE    .   .   .   .   .   13   PHE   QD    .   .   rr_2jqc   1    
     110   1   .    .   1   1   13   13   PHE   QD    H   .   .   .   1   1   13   13   PHE   HZ    H   .   .   .   .   .   .   .   4.99   .   .   .   .   .   A   .   13   PHE   QD    .   .   A   .   13   PHE   HZ    .   .   .   13   PHE   QD    .   .   .   .   .   13   PHE   HZ    .   .   rr_2jqc   1    
     111   1   .    .   1   1   5    5    HIS   HD2   H   .   .   .   1   1   5    5    HIS   HE1   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   5    HIS   HD2   .   .   A   .   5    HIS   HE1   .   .   .   5    HIS   HD2   .   .   .   .   .   5    HIS   HE1   .   .   rr_2jqc   1    
     112   1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   4    4    TYR   QD    H   .   .   .   .   .   .   .   7.63   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   4    TYR   QD    .   .   .   6    ALA   H     .   .   .   .   .   4    TYR   QD    .   .   rr_2jqc   1    
     113   1   OR   .   1   1   3    3    GLU   HA    H   .   .   .   1   1   3    3    GLU   HG2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3    GLU   HA    .   .   A   .   3    GLU   HG2   .   .   .   3    GLU   HA    .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     113   2   OR   .   1   1   3    3    GLU   HA    H   .   .   .   1   1   3    3    GLU   HG3   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3    GLU   HA    .   .   A   .   3    GLU   HG3   .   .   .   3    GLU   HA    .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     114   1   .    .   1   1   8    8    PRO   HB3   H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   4.14   .   .   .   .   .   A   .   8    PRO   HB3   .   .   A   .   8    PRO   HD3   .   .   .   8    PRO   HB3   .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     115   1   .    .   1   1   8    8    PRO   HB3   H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   3.86   .   .   .   .   .   A   .   8    PRO   HB3   .   .   A   .   8    PRO   HD2   .   .   .   8    PRO   HB3   .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   1    
     116   1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   5    5    HIS   HD2   H   .   .   .   .   .   .   .   5.50   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   5    HIS   HD2   .   .   .   5    HIS   H     .   .   .   .   .   5    HIS   HD2   .   .   rr_2jqc   1    
     117   1   OR   .   1   1   3    3    GLU   HB3   H   .   .   .   1   1   3    3    GLU   HG2   H   .   .   .   .   .   .   .   4.15   .   .   .   .   .   A   .   3    GLU   HB3   .   .   A   .   3    GLU   HG2   .   .   .   3    GLU   HB3   .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     117   2   OR   .   1   1   3    3    GLU   HB3   H   .   .   .   1   1   3    3    GLU   HG3   H   .   .   .   .   .   .   .   4.15   .   .   .   .   .   A   .   3    GLU   HB3   .   .   A   .   3    GLU   HG3   .   .   .   3    GLU   HB3   .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     118   1   .    .   1   1   11   11   ASN   H     H   .   .   .   1   1   10   10   HYP   HG    H   .   .   .   .   .   .   .   4.32   .   .   .   .   .   A   .   11   ASN   H     .   .   A   .   10   HYP   HG    .   .   .   11   ASN   H     .   .   .   .   .   10   HYP   HG    .   .   rr_2jqc   1    
     119   1   OR   .   1   1   3    3    GLU   H     H   .   .   .   1   1   3    3    GLU   HG2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   3    GLU   HG2   .   .   .   3    GLU   H     .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     119   2   OR   .   1   1   3    3    GLU   H     H   .   .   .   1   1   3    3    GLU   HG3   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3    GLU   H     .   .   A   .   3    GLU   HG3   .   .   .   3    GLU   H     .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     120   1   OR   .   1   1   9    9    LYS   HD2   H   .   .   .   1   1   9    9    LYS   HE2   H   .   .   .   .   .   .   .   6.40   .   .   .   .   .   A   .   9    LYS   HD2   .   .   A   .   9    LYS   HE2   .   .   .   9    LYS   QD    .   .   .   .   .   9    LYS   QE    .   .   rr_2jqc   1    
     120   2   OR   .   1   1   9    9    LYS   HD3   H   .   .   .   1   1   9    9    LYS   HE2   H   .   .   .   .   .   .   .   6.40   .   .   .   .   .   A   .   9    LYS   HD3   .   .   A   .   9    LYS   HE2   .   .   .   9    LYS   QD    .   .   .   .   .   9    LYS   QE    .   .   rr_2jqc   1    
     120   3   OR   .   1   1   9    9    LYS   HE3   H   .   .   .   1   1   9    9    LYS   HD2   H   .   .   .   .   .   .   .   6.40   .   .   .   .   .   A   .   9    LYS   HE3   .   .   A   .   9    LYS   HD2   .   .   .   9    LYS   QE    .   .   .   .   .   9    LYS   QD    .   .   rr_2jqc   1    
     120   4   OR   .   1   1   9    9    LYS   HD3   H   .   .   .   1   1   9    9    LYS   HE3   H   .   .   .   .   .   .   .   6.40   .   .   .   .   .   A   .   9    LYS   HD3   .   .   A   .   9    LYS   HE3   .   .   .   9    LYS   QD    .   .   .   .   .   9    LYS   QE    .   .   rr_2jqc   1    
     121   1   .    .   1   1   10   10   HYP   HA    H   .   .   .   1   1   10   10   HYP   HG    H   .   .   .   .   .   .   .   4.54   .   .   .   .   .   A   .   10   HYP   HA    .   .   A   .   10   HYP   HG    .   .   .   10   HYP   HA    .   .   .   .   .   10   HYP   HG    .   .   rr_2jqc   1    
     122   1   OR   .   1   1   3    3    GLU   HB2   H   .   .   .   1   1   3    3    GLU   HG2   H   .   .   .   .   .   .   .   4.68   .   .   .   .   .   A   .   3    GLU   HB2   .   .   A   .   3    GLU   HG2   .   .   .   3    GLU   HB2   .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     122   2   OR   .   1   1   3    3    GLU   HB2   H   .   .   .   1   1   3    3    GLU   HG3   H   .   .   .   .   .   .   .   4.68   .   .   .   .   .   A   .   3    GLU   HB2   .   .   A   .   3    GLU   HG3   .   .   .   3    GLU   HB2   .   .   .   .   .   3    GLU   QG    .   .   rr_2jqc   1    
     123   1   .    .   1   1   7    7    HIS   H     H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   4.88   .   .   .   .   .   A   .   7    HIS   H     .   .   A   .   6    ALA   MB    .   .   .   7    HIS   H     .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     124   1   .    .   1   1   7    7    HIS   HD2   H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   6.52   .   .   .   .   .   A   .   7    HIS   HD2   .   .   A   .   6    ALA   MB    .   .   .   7    HIS   HD2   .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     125   1   .    .   1   1   4    4    TYR   QD    H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   6.72   .   .   .   .   .   A   .   4    TYR   QD    .   .   A   .   6    ALA   MB    .   .   .   4    TYR   QD    .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     126   1   .    .   1   1   15   15   THR   HA    H   .   .   .   1   1   15   15   THR   MG    H   .   .   .   .   .   .   .   5.03   .   .   .   .   .   A   .   15   THR   HA    .   .   A   .   15   THR   MG    .   .   .   15   THR   HA    .   .   .   .   .   15   THR   QG2   .   .   rr_2jqc   1    
     127   1   .    .   1   1   4    4    TYR   QE    H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   8.65   .   .   .   .   .   A   .   4    TYR   QE    .   .   A   .   6    ALA   MB    .   .   .   4    TYR   QE    .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     128   1   .    .   1   1   6    6    ALA   HA    H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   4.07   .   .   .   .   .   A   .   6    ALA   HA    .   .   A   .   6    ALA   MB    .   .   .   6    ALA   HA    .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     129   1   .    .   1   1   5    5    HIS   HA    H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   5.62   .   .   .   .   .   A   .   5    HIS   HA    .   .   A   .   6    ALA   MB    .   .   .   5    HIS   HA    .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     130   1   .    .   1   1   6    6    ALA   H     H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   3.98   .   .   .   .   .   A   .   6    ALA   H     .   .   A   .   6    ALA   MB    .   .   .   6    ALA   H     .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     131   1   .    .   1   1   15   15   THR   HB    H   .   .   .   1   1   15   15   THR   MG    H   .   .   .   .   .   .   .   6.15   .   .   .   .   .   A   .   15   THR   HB    .   .   A   .   15   THR   MG    .   .   .   15   THR   HB    .   .   .   .   .   15   THR   QG2   .   .   rr_2jqc   1    
     132   1   .    .   1   1   8    8    PRO   HD3   H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   6.43   .   .   .   .   .   A   .   8    PRO   HD3   .   .   A   .   6    ALA   MB    .   .   .   8    PRO   HD3   .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     133   1   .    .   1   1   8    8    PRO   HD2   H   .   .   .   1   1   6    6    ALA   MB    H   .   .   .   .   .   .   .   6.52   .   .   .   .   .   A   .   8    PRO   HD2   .   .   A   .   6    ALA   MB    .   .   .   8    PRO   HD2   .   .   .   .   .   6    ALA   QB    .   .   rr_2jqc   1    
     134   1   OR   .   1   1   13   13   PHE   HA    H   .   .   .   1   1   12   12   SER   HB2   H   .   .   .   .   .   .   .   4.31   .   .   .   .   .   A   .   13   PHE   HA    .   .   A   .   12   SER   HB2   .   .   .   13   PHE   HA    .   .   .   .   .   12   SER   QB    .   .   rr_2jqc   1    
     134   2   OR   .   1   1   12   12   SER   HB3   H   .   .   .   1   1   13   13   PHE   HA    H   .   .   .   .   .   .   .   4.31   .   .   .   .   .   A   .   12   SER   HB3   .   .   A   .   13   PHE   HA    .   .   .   12   SER   QB    .   .   .   .   .   13   PHE   HA    .   .   rr_2jqc   1    
     135   1   OR   .   1   1   9    9    LYS   HA    H   .   .   .   1   1   11   11   ASN   HB2   H   .   .   .   .   .   .   .   4.80   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   11   ASN   HB2   .   .   .   9    LYS   HA    .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     135   2   OR   .   1   1   9    9    LYS   HA    H   .   .   .   1   1   11   11   ASN   HB3   H   .   .   .   .   .   .   .   4.80   .   .   .   .   .   A   .   9    LYS   HA    .   .   A   .   11   ASN   HB3   .   .   .   9    LYS   HA    .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     136   1   .    .   1   1   5    5    HIS   HA    H   .   .   .   1   1   5    5    HIS   HB3   H   .   .   .   .   .   .   .   3.24   .   .   .   .   .   A   .   5    HIS   HA    .   .   A   .   5    HIS   HB3   .   .   .   5    HIS   HA    .   .   .   .   .   5    HIS   HB3   .   .   rr_2jqc   1    
     137   1   OR   .   1   1   2    2    TRP   HA    H   .   .   .   1   1   2    2    TRP   HB2   H   .   .   .   .   .   .   .   4.46   .   .   .   .   .   A   .   2    TRP   HA    .   .   A   .   2    TRP   HB2   .   .   .   2    TRP   HA    .   .   .   .   .   2    TRP   QB    .   .   rr_2jqc   1    
     137   2   OR   .   1   1   2    2    TRP   HB3   H   .   .   .   1   1   2    2    TRP   HA    H   .   .   .   .   .   .   .   4.46   .   .   .   .   .   A   .   2    TRP   HB3   .   .   A   .   2    TRP   HA    .   .   .   2    TRP   QB    .   .   .   .   .   2    TRP   HA    .   .   rr_2jqc   1    
     138   1   .    .   1   1   14   14   TRP   HA    H   .   .   .   1   1   14   14   TRP   HB3   H   .   .   .   .   .   .   .   3.67   .   .   .   .   .   A   .   14   TRP   HA    .   .   A   .   14   TRP   HB3   .   .   .   14   TRP   HA    .   .   .   .   .   14   TRP   HB3   .   .   rr_2jqc   1    
     139   1   OR   .   1   1   11   11   ASN   HA    H   .   .   .   1   1   11   11   ASN   HB2   H   .   .   .   .   .   .   .   3.84   .   .   .   .   .   A   .   11   ASN   HA    .   .   A   .   11   ASN   HB2   .   .   .   11   ASN   HA    .   .   .   .   .   11   ASN   QB    .   .   rr_2jqc   1    
     139   2   OR   .   1   1   11   11   ASN   HB3   H   .   .   .   1   1   11   11   ASN   HA    H   .   .   .   .   .   .   .   3.84   .   .   .   .   .   A   .   11   ASN   HB3   .   .   A   .   11   ASN   HA    .   .   .   11   ASN   QB    .   .   .   .   .   11   ASN   HA    .   .   rr_2jqc   1    
     140   1   .    .   1   1   7    7    HIS   HA    H   .   .   .   1   1   8    8    PRO   HD3   H   .   .   .   .   .   .   .   2.71   .   .   .   .   .   A   .   7    HIS   HA    .   .   A   .   8    PRO   HD3   .   .   .   7    HIS   HA    .   .   .   .   .   8    PRO   HD3   .   .   rr_2jqc   1    
     141   1   .    .   1   1   7    7    HIS   HA    H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   2.68   .   .   .   .   .   A   .   7    HIS   HA    .   .   A   .   8    PRO   HD2   .   .   .   7    HIS   HA    .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   1    
     142   1   .    .   1   1   7    7    HIS   HB3   H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   4.54   .   .   .   .   .   A   .   7    HIS   HB3   .   .   A   .   8    PRO   HD2   .   .   .   7    HIS   HB3   .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   1    
     143   1   .    .   1   1   7    7    HIS   HB2   H   .   .   .   1   1   8    8    PRO   HD2   H   .   .   .   .   .   .   .   3.50   .   .   .   .   .   A   .   7    HIS   HB2   .   .   A   .   8    PRO   HD2   .   .   .   7    HIS   HB2   .   .   .   .   .   8    PRO   HD2   .   .   rr_2jqc   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     'peak 2'     1     49   1     59   rr_2jqc   1    
     2     'peak 3'     2     49   2     59   rr_2jqc   1    
     3     'peak 4'     3     49   3     59   rr_2jqc   1    
     4     'peak 5'     4     49   4     59   rr_2jqc   1    
     5     'peak 6'     5     49   5     59   rr_2jqc   1    
     6     'peak 8'     6     49   6     59   rr_2jqc   1    
     7     'peak 9'     7     49   7     59   rr_2jqc   1    
     8     'peak 10'    8     49   8     59   rr_2jqc   1    
     9     'peak 11'    9     49   9     59   rr_2jqc   1    
     10    'peak 12'    10    49   10    59   rr_2jqc   1    
     11    'peak 13'    11    49   11    59   rr_2jqc   1    
     12    'peak 18'    12    49   12    59   rr_2jqc   1    
     13    'peak 19'    13    49   13    59   rr_2jqc   1    
     14    'peak 20'    14    49   14    59   rr_2jqc   1    
     15    'peak 28'    15    49   15    59   rr_2jqc   1    
     16    'peak 29'    16    49   16    59   rr_2jqc   1    
     17    'peak 40'    17    49   17    59   rr_2jqc   1    
     18    'peak 43'    18    49   18    59   rr_2jqc   1    
     19    'peak 46'    19    49   19    59   rr_2jqc   1    
     20    'peak 47'    20    49   20    59   rr_2jqc   1    
     21    'peak 57'    21    49   21    59   rr_2jqc   1    
     22    'peak 58'    22    49   22    59   rr_2jqc   1    
     23    'peak 69'    23    49   23    59   rr_2jqc   1    
     24    'peak 70'    24    49   24    59   rr_2jqc   1    
     25    'peak 72'    25    49   25    59   rr_2jqc   1    
     26    'peak 73'    26    49   26    59   rr_2jqc   1    
     27    'peak 74'    27    49   27    59   rr_2jqc   1    
     28    'peak 75'    28    49   28    59   rr_2jqc   1    
     29    'peak 89'    29    49   29    59   rr_2jqc   1    
     30    'peak 92'    30    49   30    59   rr_2jqc   1    
     31    'peak 93'    31    49   31    59   rr_2jqc   1    
     32    'peak 94'    32    49   32    59   rr_2jqc   1    
     33    'peak 105'   33    49   33    59   rr_2jqc   1    
     34    'peak 109'   34    49   34    59   rr_2jqc   1    
     35    'peak 110'   35    49   35    59   rr_2jqc   1    
     36    'peak 112'   36    49   36    59   rr_2jqc   1    
     37    'peak 113'   37    49   37    59   rr_2jqc   1    
     38    'peak 114'   38    49   38    59   rr_2jqc   1    
     39    'peak 115'   39    49   39    59   rr_2jqc   1    
     40    'peak 116'   40    49   40    59   rr_2jqc   1    
     41    'peak 117'   41    49   41    59   rr_2jqc   1    
     42    'peak 118'   42    49   42    59   rr_2jqc   1    
     43    'peak 119'   43    49   43    59   rr_2jqc   1    
     44    'peak 120'   44    49   44    59   rr_2jqc   1    
     45    'peak 123'   45    49   45    59   rr_2jqc   1    
     46    'peak 124'   46    49   46    59   rr_2jqc   1    
     47    'peak 127'   47    49   47    59   rr_2jqc   1    
     48    'peak 128'   48    49   48    59   rr_2jqc   1    
     49    'peak 129'   49    49   49    59   rr_2jqc   1    
     50    'peak 130'   50    49   50    59   rr_2jqc   1    
     51    'peak 131'   51    49   51    59   rr_2jqc   1    
     52    'peak 132'   52    49   52    59   rr_2jqc   1    
     53    'peak 141'   53    49   53    59   rr_2jqc   1    
     54    'peak 143'   54    49   54    59   rr_2jqc   1    
     55    'peak 150'   55    49   55    59   rr_2jqc   1    
     56    'peak 153'   56    49   56    59   rr_2jqc   1    
     57    'peak 154'   57    49   57    59   rr_2jqc   1    
     58    'peak 155'   58    49   58    59   rr_2jqc   1    
     59    'peak 168'   59    49   59    59   rr_2jqc   1    
     60    'peak 173'   60    49   60    59   rr_2jqc   1    
     61    'peak 174'   61    49   61    59   rr_2jqc   1    
     62    'peak 191'   62    49   62    59   rr_2jqc   1    
     63    'peak 192'   63    49   63    59   rr_2jqc   1    
     64    'peak 193'   64    49   64    59   rr_2jqc   1    
     65    'peak 197'   65    49   65    59   rr_2jqc   1    
     66    'peak 198'   66    49   66    59   rr_2jqc   1    
     67    'peak 200'   67    49   67    59   rr_2jqc   1    
     68    'peak 14'    68    49   68    59   rr_2jqc   1    
     69    'peak 15'    69    49   69    59   rr_2jqc   1    
     70    'peak 16'    70    49   70    59   rr_2jqc   1    
     71    'peak 17'    71    49   71    59   rr_2jqc   1    
     72    'peak 21'    72    49   72    59   rr_2jqc   1    
     73    'peak 22'    73    49   73    59   rr_2jqc   1    
     74    'peak 24'    74    49   74    59   rr_2jqc   1    
     75    'peak 25'    75    49   75    59   rr_2jqc   1    
     76    'peak 26'    76    49   76    59   rr_2jqc   1    
     77    'peak 27'    77    49   77    59   rr_2jqc   1    
     78    'peak 30'    78    49   78    59   rr_2jqc   1    
     79    'peak 31'    79    49   79    59   rr_2jqc   1    
     80    'peak 32'    80    49   80    59   rr_2jqc   1    
     81    'peak 33'    81    49   81    59   rr_2jqc   1    
     82    'peak 34'    82    49   82    59   rr_2jqc   1    
     83    'peak 35'    83    49   83    59   rr_2jqc   1    
     84    'peak 37'    84    49   84    59   rr_2jqc   1    
     85    'peak 38'    85    49   85    59   rr_2jqc   1    
     86    'peak 42'    86    49   86    59   rr_2jqc   1    
     87    'peak 48'    87    49   87    59   rr_2jqc   1    
     88    'peak 49'    88    49   88    59   rr_2jqc   1    
     89    'peak 50'    89    49   89    59   rr_2jqc   1    
     90    'peak 52'    90    49   90    59   rr_2jqc   1    
     91    'peak 53'    91    49   91    59   rr_2jqc   1    
     92    'peak 60'    92    49   92    59   rr_2jqc   1    
     93    'peak 62'    93    49   93    59   rr_2jqc   1    
     94    'peak 63'    94    49   94    59   rr_2jqc   1    
     95    'peak 68'    95    49   95    59   rr_2jqc   1    
     96    'peak 78'    96    49   96    59   rr_2jqc   1    
     97    'peak 80'    97    49   97    59   rr_2jqc   1    
     98    'peak 81'    98    49   98    59   rr_2jqc   1    
     99    'peak 82'    99    49   99    59   rr_2jqc   1    
     100   'peak 83'    100   49   100   59   rr_2jqc   1    
     101   'peak 87'    101   49   101   59   rr_2jqc   1    
     102   'peak 88'    102   49   102   59   rr_2jqc   1    
     103   'peak 96'    103   49   103   59   rr_2jqc   1    
     104   'peak 101'   104   49   104   59   rr_2jqc   1    
     105   'peak 102'   105   49   105   59   rr_2jqc   1    
     106   'peak 103'   106   49   106   59   rr_2jqc   1    
     107   'peak 104'   107   49   107   59   rr_2jqc   1    
     108   'peak 106'   108   49   108   59   rr_2jqc   1    
     109   'peak 107'   109   49   109   59   rr_2jqc   1    
     110   'peak 121'   110   49   110   59   rr_2jqc   1    
     111   'peak 122'   111   49   111   59   rr_2jqc   1    
     112   'peak 125'   112   49   112   59   rr_2jqc   1    
     113   'peak 126'   113   49   113   59   rr_2jqc   1    
     114   'peak 133'   114   49   114   59   rr_2jqc   1    
     115   'peak 135'   115   49   115   59   rr_2jqc   1    
     116   'peak 136'   116   49   116   59   rr_2jqc   1    
     117   'peak 138'   117   49   117   59   rr_2jqc   1    
     118   'peak 140'   118   49   118   59   rr_2jqc   1    
     119   'peak 142'   119   49   119   59   rr_2jqc   1    
     120   'peak 146'   120   49   120   59   rr_2jqc   1    
     121   'peak 147'   121   49   121   59   rr_2jqc   1    
     122   'peak 149'   122   49   122   59   rr_2jqc   1    
     123   'peak 169'   123   49   123   59   rr_2jqc   1    
     124   'peak 172'   124   49   124   59   rr_2jqc   1    
     125   'peak 175'   125   49   125   59   rr_2jqc   1    
     126   'peak 176'   126   49   126   59   rr_2jqc   1    
     127   'peak 177'   127   49   127   59   rr_2jqc   1    
     128   'peak 178'   128   49   128   59   rr_2jqc   1    
     129   'peak 179'   129   49   129   59   rr_2jqc   1    
     130   'peak 182'   130   49   130   59   rr_2jqc   1    
     131   'peak 184'   131   49   131   59   rr_2jqc   1    
     132   'peak 190'   132   49   132   59   rr_2jqc   1    
     133   'peak 195'   133   49   133   59   rr_2jqc   1    
     134   'peak 196'   134   49   134   59   rr_2jqc   1    
     135   'peak 199'   135   49   135   59   rr_2jqc   1    
     136   'peak 203'   136   49   136   59   rr_2jqc   1    
     137   'peak 7'     137   49   137   59   rr_2jqc   1    
     138   'peak 23'    138   49   138   59   rr_2jqc   1    
     139   'peak 85'    139   49   139   59   rr_2jqc   1    
     140   'peak 108'   140   49   140   59   rr_2jqc   1    
     141   'peak 171'   141   49   141   59   rr_2jqc   1    
     142   'peak 180'   142   49   142   59   rr_2jqc   1    
     143   'peak 181'   143   49   143   59   rr_2jqc   1    
     144   'peak 185'   144   49   144   59   rr_2jqc   1    
     145   'peak 202'   145   49   145   59   rr_2jqc   1    
     146   'peak 204'   146   49   146   59   rr_2jqc   1    
     147   'peak 205'   147   49   147   59   rr_2jqc   1    
     148   'peak 1'     148   49   148   59   rr_2jqc   1    
     149   'peak 3'     149   49   149   59   rr_2jqc   1    
     150   'peak 5'     150   49   150   59   rr_2jqc   1    
     151   'peak 6'     151   49   151   59   rr_2jqc   1    
     152   'peak 7'     152   49   152   59   rr_2jqc   1    
     153   'peak 8'     153   49   153   59   rr_2jqc   1    
     154   'peak 11'    154   49   154   59   rr_2jqc   1    
     155   'peak 9'     155   49   155   59   rr_2jqc   1    
     156   'peak 10'    156   49   156   59   rr_2jqc   1    
     157   'peak 13'    157   49   157   59   rr_2jqc   1    
     158   'peak 14'    158   49   158   59   rr_2jqc   1    
     159   'peak 15'    159   49   159   59   rr_2jqc   1    
     160   'peak 16'    160   49   160   59   rr_2jqc   1    

   stop_

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

     1    2   50    1   "Not handling restraint 50, item 1, resonance(s) ' .10.QB' (nmrStar names) not linked"                                rr_2jqc   1    
     2    2   62    1   "Not handling restraint 62, item 1, resonance(s) ' .10.QB' (nmrStar names) not linked"                                rr_2jqc   1    
     3    2   67    1   "Not handling restraint 67, item 1, resonance(s) ' .10.QB' (nmrStar names) not linked"                                rr_2jqc   1    
     4    2   87    1   "Not handling restraint 87, item 1, resonance(s) ' .10.QB' (nmrStar names),' .10.HD2' (nmrStar names) not linked"     rr_2jqc   1    
     5    2   88    1   "Not handling restraint 88, item 1, resonance(s) ' .10.QB' (nmrStar names),' .10.HD3' (nmrStar names) not linked"     rr_2jqc   1    
     6    2   89    1   "Not handling restraint 89, item 1, resonance(s) ' .10.QB' (nmrStar names) not linked"                                rr_2jqc   1    
     7    2   90    1   "Not handling restraint 90, item 1, resonance(s) ' .10.HD2' (nmrStar names) not linked"                               rr_2jqc   1    
     8    2   91    1   "Not handling restraint 91, item 1, resonance(s) ' .10.HD3' (nmrStar names) not linked"                               rr_2jqc   1    
     9    2   103   1   "Not handling restraint 103, item 1, resonance(s) ' .10.HD2' (nmrStar names),' .10.HD3' (nmrStar names) not linked"   rr_2jqc   1    
     10   2   105   1   "Not handling restraint 105, item 1, resonance(s) ' .10.HD2' (nmrStar names) not linked"                              rr_2jqc   1    
     11   2   106   1   "Not handling restraint 106, item 1, resonance(s) ' .10.HD3' (nmrStar names) not linked"                              rr_2jqc   1    
     12   2   125   1   "Not handling restraint 125, item 1, resonance(s) ' .10.HD2' (nmrStar names) not linked"                              rr_2jqc   1    
     13   2   126   1   "Not handling restraint 126, item 1, resonance(s) ' .10.HD2' (nmrStar names) not linked"                              rr_2jqc   1    
     14   2   127   1   "Not handling restraint 127, item 1, resonance(s) ' .10.HD3' (nmrStar names) not linked"                              rr_2jqc   1    
     15   2   149   1   "Not handling restraint 149, item 1, resonance(s) ' .10.QB' (nmrStar names) not linked"                               rr_2jqc   1    
     16   2   157   1   "Not handling restraint 157, item 1, resonance(s) ' .10.HD2' (nmrStar names) not linked"                              rr_2jqc   1    
     17   2   158   1   "Not handling restraint 158, item 1, resonance(s) ' .10.HD3' (nmrStar names) not linked"                              rr_2jqc   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_2jqc
   _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_2jqc   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   14   14   TRP   H   H   .   .   .   1   1   11   11   ASN   O   O   .   .   .   .   .   .   .   2.2   .   .   .   .   .   A   .   14   TRP   H   .   .   A   .   11   ASN   O   .   .   .   14   TRP   H   .   .   .   .   .   11   ASN   O   .   .   rr_2jqc   2    
     2   1   .   .   1   1   11   11   ASN   O   O   .   .   .   1   1   14   14   TRP   N   N   .   .   .   .   .   .   .   3.2   .   .   .   .   .   A   .   11   ASN   O   .   .   A   .   14   TRP   N   .   .   .   11   ASN   O   .   .   .   .   .   14   TRP   N   .   .   rr_2jqc   2    
     3   1   .   .   1   1   15   15   THR   H   H   .   .   .   1   1   12   12   SER   O   O   .   .   .   .   .   .   .   2.2   .   .   .   .   .   A   .   15   THR   H   .   .   A   .   12   SER   O   .   .   .   15   THR   H   .   .   .   .   .   12   SER   O   .   .   rr_2jqc   2    
     4   1   .   .   1   1   15   15   THR   H   H   .   .   .   1   1   12   12   SER   O   O   .   .   .   .   .   .   .   3.2   .   .   .   .   .   A   .   15   THR   H   .   .   A   .   12   SER   O   .   .   .   15   THR   H   .   .   .   .   .   12   SER   O   .   .   rr_2jqc   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   'hbond upl'   1   1   1   10   rr_2jqc   2    

   stop_

save_

save_DYANA/DIANA_dihedral_4
   _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode        DYANA/DIANA_dihedral_4
   _Torsion_angle_constraint_list.Entry_ID            rr_2jqc
   _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            4

   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_2jqc   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   PHI   .   1   1   1    1    ASP   C   C   .   .   1   1   2    2    TRP   N   N   .   .   1   1   2    2    TRP   CA   C   .   .   1   1   2    2    TRP   C   C   .   -100.0   -30.0   .   .   .   A   .   1    ASP   C   .   .   A   .   2    TRP   N   .   .   A   .   2    TRP   CA   .   .   A   .   2    TRP   C   .   .   .   2    TRP   .   .   .   .   .   .   2    TRP   .   .   .   .   .   .   2    TRP   .   .   .   .   .   .   2    TRP   .   .   .   rr_2jqc   1    
     2   PHI   .   1   1   3    3    GLU   C   C   .   .   1   1   4    4    TYR   N   N   .   .   1   1   4    4    TYR   CA   C   .   .   1   1   4    4    TYR   C   C   .   -100.0   -30.0   .   .   .   A   .   3    GLU   C   .   .   A   .   4    TYR   N   .   .   A   .   4    TYR   CA   .   .   A   .   4    TYR   C   .   .   .   4    TYR   .   .   .   .   .   .   4    TYR   .   .   .   .   .   .   4    TYR   .   .   .   .   .   .   4    TYR   .   .   .   rr_2jqc   1    
     3   PHI   .   1   1   5    5    HIS   C   C   .   .   1   1   6    6    ALA   N   N   .   .   1   1   6    6    ALA   CA   C   .   .   1   1   6    6    ALA   C   C   .   -90.0    -40.0   .   .   .   A   .   5    HIS   C   .   .   A   .   6    ALA   N   .   .   A   .   6    ALA   CA   .   .   A   .   6    ALA   C   .   .   .   6    ALA   .   .   .   .   .   .   6    ALA   .   .   .   .   .   .   6    ALA   .   .   .   .   .   .   6    ALA   .   .   .   rr_2jqc   1    
     4   PHI   .   1   1   8    8    PRO   C   C   .   .   1   1   9    9    LYS   N   N   .   .   1   1   9    9    LYS   CA   C   .   .   1   1   9    9    LYS   C   C   .   -100.0   -30.0   .   .   .   A   .   8    PRO   C   .   .   A   .   9    LYS   N   .   .   A   .   9    LYS   CA   .   .   A   .   9    LYS   C   .   .   .   9    LYS   .   .   .   .   .   .   9    LYS   .   .   .   .   .   .   9    LYS   .   .   .   .   .   .   9    LYS   .   .   .   rr_2jqc   1    
     5   PHI   .   1   1   10   10   HYP   C   C   .   .   1   1   11   11   ASN   N   N   .   .   1   1   11   11   ASN   CA   C   .   .   1   1   11   11   ASN   C   C   .   -100.0   -30.0   .   .   .   A   .   10   HYP   C   .   .   A   .   11   ASN   N   .   .   A   .   11   ASN   CA   .   .   A   .   11   ASN   C   .   .   .   11   ASN   .   .   .   .   .   .   11   ASN   .   .   .   .   .   .   11   ASN   .   .   .   .   .   .   11   ASN   .   .   .   rr_2jqc   1    
     6   PHI   .   1   1   14   14   TRP   C   C   .   .   1   1   15   15   THR   N   N   .   .   1   1   15   15   THR   CA   C   .   .   1   1   15   15   THR   C   C   .   -165.0   -75.0   .   .   .   A   .   14   TRP   C   .   .   A   .   15   THR   N   .   .   A   .   15   THR   CA   .   .   A   .   15   THR   C   .   .   .   15   THR   .   .   .   .   .   .   15   THR   .   .   .   .   .   .   15   THR   .   .   .   .   .   .   15   THR   .   .   .   rr_2jqc   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   aco   1   1   1   4   rr_2jqc   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_2jqc
   _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 TOXIN 31-MAY-07 2JQC *TITLE A L-AMINO ACID MUTANT OF A D-AMINO ACID CONTAINING *TITLE 2 CONOPEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: L-MR12; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THE PEPTIDE IS NATURALLY FOUND IN CONUS *SOURCE 4 MARMOREUS. *KEYWDS M CONO-TOXIN, MR12, NMR SOLUTION STRUCTURE *EXPDTA NMR, 20 STRUCTURES *AUTHOR F.HUANG, W.DU, Y.HAN, C.WANG, C.CHI *REVDAT 1 15-APR-08 2JQC 0'

save_
