data_wwPDB_remediated_restraints_file_for_PDB_entry_2oru

# This wwPDB archive file contains, for PDB entry 2oru:
#
# - 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_2oru
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 2oru'
   _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 2oru'
   _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   2oru   'Master copy'   rr_2oru    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_2oru
   _Assembly.ID                    1
   _Assembly.Name                  2oru
   _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        2549.8698

   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   'xtz1 peptide'   1   $xtz1_peptide   A   .   no   .   .   .   .   .   .   rr_2oru   1    

   stop_

save_

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

save_xtz1_peptide
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     xtz1_peptide
   _Entity.Entry_ID                         rr_2oru
   _Entity.ID                               1
   _Entity.Name                             xtz1_peptide
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code      KAWTWTWNPATGKWTWRKNE
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Number_of_monomers               20
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   2549.8698

   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    .   LYS   .   rr_2oru   1    
     2    .   ALA   .   rr_2oru   1    
     3    .   TRP   .   rr_2oru   1    
     4    .   THR   .   rr_2oru   1    
     5    .   TRP   .   rr_2oru   1    
     6    .   THR   .   rr_2oru   1    
     7    .   TRP   .   rr_2oru   1    
     8    .   ASN   .   rr_2oru   1    
     9    .   PRO   .   rr_2oru   1    
     10   .   ALA   .   rr_2oru   1    
     11   .   THR   .   rr_2oru   1    
     12   .   GLY   .   rr_2oru   1    
     13   .   LYS   .   rr_2oru   1    
     14   .   TRP   .   rr_2oru   1    
     15   .   THR   .   rr_2oru   1    
     16   .   TRP   .   rr_2oru   1    
     17   .   ARG   .   rr_2oru   1    
     18   .   LYS   .   rr_2oru   1    
     19   .   ASN   .   rr_2oru   1    
     20   .   GLU   .   rr_2oru   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

     .   LYS   1    1    rr_2oru   1    
     .   ALA   2    2    rr_2oru   1    
     .   TRP   3    3    rr_2oru   1    
     .   THR   4    4    rr_2oru   1    
     .   TRP   5    5    rr_2oru   1    
     .   THR   6    6    rr_2oru   1    
     .   TRP   7    7    rr_2oru   1    
     .   ASN   8    8    rr_2oru   1    
     .   PRO   9    9    rr_2oru   1    
     .   ALA   10   10   rr_2oru   1    
     .   THR   11   11   rr_2oru   1    
     .   GLY   12   12   rr_2oru   1    
     .   LYS   13   13   rr_2oru   1    
     .   TRP   14   14   rr_2oru   1    
     .   THR   15   15   rr_2oru   1    
     .   TRP   16   16   rr_2oru   1    
     .   ARG   17   17   rr_2oru   1    
     .   LYS   18   18   rr_2oru   1    
     .   ASN   19   19   rr_2oru   1    
     .   GLU   20   20   rr_2oru   1    

   stop_

save_


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

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

save_conformer_statistics
   _Conformer_stat_list.Sf_category                    conformer_statistics
   _Conformer_stat_list.Sf_framecode                   conformer_statistics
   _Conformer_stat_list.Entry_ID                       rr_2oru
   _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_2oru
   _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   2oru.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0    rr_2oru   1    
     1   2oru.mr   .   .   DYANA/DIANA   2   'dihedral angle'         'Not applicable'   'Not applicable'   13   rr_2oru   1    
     1   2oru.mr   .   .   NMRView       3   peak                     'Not applicable'   'Not applicable'   0    rr_2oru   1    
     1   2oru.mr   .   .   'MR format'   4   'nomenclature mapping'   'Not applicable'   'Not applicable'   0    rr_2oru   1    

   stop_

save_

save_DYANA/DIANA_dihedral_2
   _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode        DYANA/DIANA_dihedral_2
   _Torsion_angle_constraint_list.Entry_ID            rr_2oru
   _Torsion_angle_constraint_list.ID                  1
   _Torsion_angle_constraint_list.Details             'Generated by Wattos'
   _Torsion_angle_constraint_list.Constraint_file_ID  1
   _Torsion_angle_constraint_list.Block_ID            2

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

     .   .   .   .   rr_2oru   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   2    2    ALA   C   C   .   .   1   1   3    3    TRP   N   N   .   .   1   1   3    3    TRP   CA   C   .   .   1   1   3    3    TRP   C   C   .   -145.0   -40.0   .   .   .   A   .   2    ALA   C   .   .   A   .   3    TRP   N   .   .   A   .   3    TRP   CA   .   .   A   .   3    TRP   C   .   .   .   3    TRP   .   .   .   .   .   .   3    TRP   .   .   .   .   .   .   3    TRP   .   .   .   .   .   .   3    TRP   .   .   .   rr_2oru   1    
     2    PHI   .   1   1   3    3    TRP   C   C   .   .   1   1   4    4    THR   N   N   .   .   1   1   4    4    THR   CA   C   .   .   1   1   4    4    THR   C   C   .   -95.0    -40.0   .   .   .   A   .   3    TRP   C   .   .   A   .   4    THR   N   .   .   A   .   4    THR   CA   .   .   A   .   4    THR   C   .   .   .   4    THR   .   .   .   .   .   .   4    THR   .   .   .   .   .   .   4    THR   .   .   .   .   .   .   4    THR   .   .   .   rr_2oru   1    
     3    PHI   .   1   1   5    5    TRP   C   C   .   .   1   1   6    6    THR   N   N   .   .   1   1   6    6    THR   CA   C   .   .   1   1   6    6    THR   C   C   .   -140.0   -40.0   .   .   .   A   .   5    TRP   C   .   .   A   .   6    THR   N   .   .   A   .   6    THR   CA   .   .   A   .   6    THR   C   .   .   .   6    THR   .   .   .   .   .   .   6    THR   .   .   .   .   .   .   6    THR   .   .   .   .   .   .   6    THR   .   .   .   rr_2oru   1    
     4    PHI   .   1   1   6    6    THR   C   C   .   .   1   1   7    7    TRP   N   N   .   .   1   1   7    7    TRP   CA   C   .   .   1   1   7    7    TRP   C   C   .   -70.0    -40.0   .   .   .   A   .   6    THR   C   .   .   A   .   7    TRP   N   .   .   A   .   7    TRP   CA   .   .   A   .   7    TRP   C   .   .   .   7    TRP   .   .   .   .   .   .   7    TRP   .   .   .   .   .   .   7    TRP   .   .   .   .   .   .   7    TRP   .   .   .   rr_2oru   1    
     5    PHI   .   1   1   9    9    PRO   C   C   .   .   1   1   10   10   ALA   N   N   .   .   1   1   10   10   ALA   CA   C   .   .   1   1   10   10   ALA   C   C   .   -75.0    -40.0   .   .   .   A   .   9    PRO   C   .   .   A   .   10   ALA   N   .   .   A   .   10   ALA   CA   .   .   A   .   10   ALA   C   .   .   .   10   ALA   .   .   .   .   .   .   10   ALA   .   .   .   .   .   .   10   ALA   .   .   .   .   .   .   10   ALA   .   .   .   rr_2oru   1    
     6    PHI   .   1   1   10   10   ALA   C   C   .   .   1   1   11   11   THR   N   N   .   .   1   1   11   11   THR   CA   C   .   .   1   1   11   11   THR   C   C   .   -120.0   -40.0   .   .   .   A   .   10   ALA   C   .   .   A   .   11   THR   N   .   .   A   .   11   THR   CA   .   .   A   .   11   THR   C   .   .   .   11   THR   .   .   .   .   .   .   11   THR   .   .   .   .   .   .   11   THR   .   .   .   .   .   .   11   THR   .   .   .   rr_2oru   1    
     7    PHI   .   1   1   12   12   GLY   C   C   .   .   1   1   13   13   LYS   N   N   .   .   1   1   13   13   LYS   CA   C   .   .   1   1   13   13   LYS   C   C   .   -130.0   -40.0   .   .   .   A   .   12   GLY   C   .   .   A   .   13   LYS   N   .   .   A   .   13   LYS   CA   .   .   A   .   13   LYS   C   .   .   .   13   LYS   .   .   .   .   .   .   13   LYS   .   .   .   .   .   .   13   LYS   .   .   .   .   .   .   13   LYS   .   .   .   rr_2oru   1    
     8    PHI   .   1   1   13   13   LYS   C   C   .   .   1   1   14   14   TRP   N   N   .   .   1   1   14   14   TRP   CA   C   .   .   1   1   14   14   TRP   C   C   .   -95.0    -40.0   .   .   .   A   .   13   LYS   C   .   .   A   .   14   TRP   N   .   .   A   .   14   TRP   CA   .   .   A   .   14   TRP   C   .   .   .   14   TRP   .   .   .   .   .   .   14   TRP   .   .   .   .   .   .   14   TRP   .   .   .   .   .   .   14   TRP   .   .   .   rr_2oru   1    
     9    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   -40.0   .   .   .   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_2oru   1    
     10   PHI   .   1   1   15   15   THR   C   C   .   .   1   1   16   16   TRP   N   N   .   .   1   1   16   16   TRP   CA   C   .   .   1   1   16   16   TRP   C   C   .   -85.0    -40.0   .   .   .   A   .   15   THR   C   .   .   A   .   16   TRP   N   .   .   A   .   16   TRP   CA   .   .   A   .   16   TRP   C   .   .   .   16   TRP   .   .   .   .   .   .   16   TRP   .   .   .   .   .   .   16   TRP   .   .   .   .   .   .   16   TRP   .   .   .   rr_2oru   1    
     11   PHI   .   1   1   16   16   TRP   C   C   .   .   1   1   17   17   ARG   N   N   .   .   1   1   17   17   ARG   CA   C   .   .   1   1   17   17   ARG   C   C   .   -145.0   -40.0   .   .   .   A   .   16   TRP   C   .   .   A   .   17   ARG   N   .   .   A   .   17   ARG   CA   .   .   A   .   17   ARG   C   .   .   .   17   ARG   .   .   .   .   .   .   17   ARG   .   .   .   .   .   .   17   ARG   .   .   .   .   .   .   17   ARG   .   .   .   rr_2oru   1    
     12   PHI   .   1   1   18   18   LYS   C   C   .   .   1   1   19   19   ASN   N   N   .   .   1   1   19   19   ASN   CA   C   .   .   1   1   19   19   ASN   C   C   .   -155.0   -40.0   .   .   .   A   .   18   LYS   C   .   .   A   .   19   ASN   N   .   .   A   .   19   ASN   CA   .   .   A   .   19   ASN   C   .   .   .   19   ASN   .   .   .   .   .   .   19   ASN   .   .   .   .   .   .   19   ASN   .   .   .   .   .   .   19   ASN   .   .   .   rr_2oru   1    
     13   PHI   .   1   1   19   19   ASN   C   C   .   .   1   1   20   20   GLU   N   N   .   .   1   1   20   20   GLU   CA   C   .   .   1   1   20   20   GLU   C   C   .   -155.0   -40.0   .   .   .   A   .   19   ASN   C   .   .   A   .   20   GLU   N   .   .   A   .   20   GLU   CA   .   .   A   .   20   GLU   C   .   .   .   20   GLU   .   .   .   .   .   .   20   GLU   .   .   .   .   .   .   20   GLU   .   .   .   .   .   .   20   GLU   .   .   .   rr_2oru   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   'Dihedral restraints in CYANA format'   2    1   2    37   rr_2oru   1    
     2   '1 LYS'                                 4    1   4    7    rr_2oru   1    
     3   '2 ALA'                                 5    1   5    7    rr_2oru   1    
     4   '5 TRP'                                 8    1   8    7    rr_2oru   1    
     5   '8 ASN'                                 11   1   11   7    rr_2oru   1    
     6   '9 PRO'                                 12   1   12   7    rr_2oru   1    
     7   '12 GLY'                                15   1   15   8    rr_2oru   1    
     8   '18 LYS'                                21   1   21   8    rr_2oru   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_2oru
   _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 DE NOVO PROTEIN 04-FEB-07 2ORU *TITLE SOLUTION STRUCTURE OF XTZ1-PEPTIDE, A BETA-HAIRPIN PEPTIDE *TITLE 2 WITH A STRUCTURED EXTENSION *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: XTZ1-PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS HAIRPIN *EXPDTA NMR, 20 STRUCTURES *AUTHOR R.E.CAMPBELL *REVDAT 1 22-MAY-07 2ORU 0'

save_
