data_wwPDB_remediated_restraints_file_for_PDB_entry_5ojt

# This wwPDB archive file contains, for PDB entry 5ojt:
#
# - 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_5ojt
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 5ojt'
   _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 5ojt'
   _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   5ojt   'Master copy'   rr_5ojt    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_5ojt
   _Assembly.ID                    1
   _Assembly.Name                  5ojt
   _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        1030.2278

   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   'ACE ARG ALA D CYS ARG BNA HIS PEN'   1   $ACE_ARG_ALA__D_CYS_ARG_BNA_HIS_PEN   A   .   no   .   .   .   .   .   .   rr_5ojt   1    

   stop_

save_

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

save_ACE_ARG_ALA__D_CYS_ARG_BNA_HIS_PEN
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     ACE_ARG_ALA__D_CYS_ARG_BNA_HIS_PEN
   _Entity.Entry_ID                         rr_5ojt
   _Entity.ID                               1
   _Entity.Name                             ACE_ARG_ALA__D_CYS_ARG_BNA_HIS_PEN
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code      XRAXRXHX
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     yes
   _Entity.Nstd_chirality                   yes
   _Entity.Nstd_linkage                     yes
   _Entity.Number_of_monomers               8
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   1030.2278

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

     1   .   ACE   .   rr_5ojt   1    
     2   .   ARG   .   rr_5ojt   1    
     3   .   ALA   .   rr_5ojt   1    
     4   .   .     .   rr_5ojt   1    
     5   .   ARG   .   rr_5ojt   1    
     6   .   NAL   .   rr_5ojt   1    
     7   .   HIS   .   rr_5ojt   1    
     8   .   .     .   rr_5ojt   1    

   stop_

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

     .   ACE   1   1   rr_5ojt   1    
     .   ARG   2   2   rr_5ojt   1    
     .   ALA   3   3   rr_5ojt   1    
     .   .     4   4   rr_5ojt   1    
     .   ARG   5   5   rr_5ojt   1    
     .   NAL   6   6   rr_5ojt   1    
     .   HIS   7   7   rr_5ojt   1    
     .   .     8   8   rr_5ojt   1    

   stop_

save_

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

save_chem_comp_ACE
   _Chem_comp.Sf_category     chem_comp
   _Chem_comp.Sf_framecode    chem_comp_ACE
   _Chem_comp.Entry_ID        rr_5ojt
   _Chem_comp.ID              ACE
   _Chem_comp.Name            'ACETYL GROUP'
   _Chem_comp.Type            non-polymer
   _Chem_comp.PDB_code        ACE
   _Chem_comp.Formal_charge   0
   _Chem_comp.Paramagnetic    no
   _Chem_comp.Aromatic        no
   _Chem_comp.Formula         'C2 H3 O'
   _Chem_comp.Formula_weight  43.0451

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

     acetaldehyde   name   rr_5ojt   ACE    

   stop_

save_

save_chem_comp_DCY
   _Chem_comp.Sf_category     chem_comp
   _Chem_comp.Sf_framecode    chem_comp_DCY
   _Chem_comp.Entry_ID        rr_5ojt
   _Chem_comp.ID              1
   _Chem_comp.Name            Dcy
   _Chem_comp.Type            'L-peptide linking'
   _Chem_comp.Formal_charge   0
   _Chem_comp.Paramagnetic    no
   _Chem_comp.Aromatic        no
   _Chem_comp.Formula         'C3 H4 N O S'
   _Chem_comp.Formula_weight  102.1307

save_

save_chem_comp_NAL
   _Chem_comp.Sf_category     chem_comp
   _Chem_comp.Sf_framecode    chem_comp_NAL
   _Chem_comp.Entry_ID        rr_5ojt
   _Chem_comp.ID              NAL
   _Chem_comp.Name            BETA-(2-NAPHTHYL)-ALANINE
   _Chem_comp.Type            non-polymer
   _Chem_comp.PDB_code        NAL
   _Chem_comp.Formal_charge   0
   _Chem_comp.Paramagnetic    no
   _Chem_comp.Aromatic        yes
   _Chem_comp.Formula         'C13 H13 N O2'
   _Chem_comp.Formula_weight  215.2512

save_

save_chem_comp_LE1
   _Chem_comp.Sf_category     chem_comp
   _Chem_comp.Sf_framecode    chem_comp_LE1
   _Chem_comp.Entry_ID        rr_5ojt
   _Chem_comp.ID              2
   _Chem_comp.Name            Le1
   _Chem_comp.Type            'L-peptide COOH carboxy terminus'
   _Chem_comp.Formal_charge   0
   _Chem_comp.Paramagnetic    no
   _Chem_comp.Aromatic        no
   _Chem_comp.Formula         'C5 H9 N O2 S'
   _Chem_comp.Formula_weight  147.1916

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_5ojt
   _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  10

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_5ojt
   _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   5ojt.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0     rr_5ojt   1    
     1   5ojt.mr   .   .   DYANA/DIANA   2   distance                 NOE                simple             100   rr_5ojt   1    
     1   5ojt.mr   .   .   'MR format'   3   'nomenclature mapping'   'Not applicable'   'Not applicable'   0     rr_5ojt   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_5ojt
   _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_5ojt   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   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HB2   H   .   .   .   .   .   .   .   3.99   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HB2   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QB    .   .   rr_5ojt   1    
     1    2   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HB3   H   .   .   .   .   .   .   .   3.99   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HB3   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QB    .   .   rr_5ojt   1    
     2    1   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HG2   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HG2   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QG    .   .   rr_5ojt   1    
     2    2   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HG3   H   .   .   .   .   .   .   .   4.76   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HG3   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QG    .   .   rr_5ojt   1    
     3    1   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HD2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HD2   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QD    .   .   rr_5ojt   1    
     3    2   OR   .   1   1   2   2   ARG   H     H   .   .   .   1   1   2   2   ARG   HD3   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   2   ARG   H     .   .   A   .   2   ARG   HD3   .   .   .   2   ARG   HN    .   .   .   .   .   2   ARG   QD    .   .   rr_5ojt   1    
     4    1   .    .   1   1   3   3   ALA   H     H   .   .   .   1   1   2   2   ARG   H     H   .   .   .   .   .   .   .   3.24   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   2   ARG   H     .   .   .   3   ALA   HN    .   .   .   .   .   2   ARG   HN    .   .   rr_5ojt   1    
     5    1   OR   .   1   1   2   2   ARG   HA    H   .   .   .   1   1   2   2   ARG   HD2   H   .   .   .   .   .   .   .   5.60   .   .   .   .   .   A   .   2   ARG   HA    .   .   A   .   2   ARG   HD2   .   .   .   2   ARG   HA    .   .   .   .   .   2   ARG   QD    .   .   rr_5ojt   1    
     5    2   OR   .   1   1   2   2   ARG   HA    H   .   .   .   1   1   2   2   ARG   HD3   H   .   .   .   .   .   .   .   5.60   .   .   .   .   .   A   .   2   ARG   HA    .   .   A   .   2   ARG   HD3   .   .   .   2   ARG   HA    .   .   .   .   .   2   ARG   QD    .   .   rr_5ojt   1    
     6    1   .    .   1   1   2   2   ARG   HA    H   .   .   .   1   1   3   3   ALA   H     H   .   .   .   .   .   .   .   3.02   .   .   .   .   .   A   .   2   ARG   HA    .   .   A   .   3   ALA   H     .   .   .   2   ARG   HA    .   .   .   .   .   3   ALA   HN    .   .   rr_5ojt   1    
     7    1   .    .   1   1   2   2   ARG   HA    H   .   .   .   1   1   3   3   ALA   MB    H   .   .   .   .   .   .   .   6.31   .   .   .   .   .   A   .   2   ARG   HA    .   .   A   .   3   ALA   MB    .   .   .   2   ARG   HA    .   .   .   .   .   3   ALA   QB    .   .   rr_5ojt   1    
     8    1   OR   .   1   1   2   2   ARG   HE    H   .   .   .   1   1   2   2   ARG   HB2   H   .   .   .   .   .   .   .   5.42   .   .   .   .   .   A   .   2   ARG   HE    .   .   A   .   2   ARG   HB2   .   .   .   2   ARG   HE    .   .   .   .   .   2   ARG   QB    .   .   rr_5ojt   1    
     8    2   OR   .   1   1   2   2   ARG   HB3   H   .   .   .   1   1   2   2   ARG   HE    H   .   .   .   .   .   .   .   5.42   .   .   .   .   .   A   .   2   ARG   HB3   .   .   A   .   2   ARG   HE    .   .   .   2   ARG   QB    .   .   .   .   .   2   ARG   HE    .   .   rr_5ojt   1    
     9    1   OR   .   1   1   3   3   ALA   H     H   .   .   .   1   1   2   2   ARG   HB2   H   .   .   .   .   .   .   .   4.58   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   2   ARG   HB2   .   .   .   3   ALA   HN    .   .   .   .   .   2   ARG   QB    .   .   rr_5ojt   1    
     9    2   OR   .   1   1   3   3   ALA   H     H   .   .   .   1   1   2   2   ARG   HB3   H   .   .   .   .   .   .   .   4.58   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   2   ARG   HB3   .   .   .   3   ALA   HN    .   .   .   .   .   2   ARG   QB    .   .   rr_5ojt   1    
     10   1   OR   .   1   1   3   3   ALA   H     H   .   .   .   1   1   2   2   ARG   HG2   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   2   ARG   HG2   .   .   .   3   ALA   HN    .   .   .   .   .   2   ARG   QG    .   .   rr_5ojt   1    
     10   2   OR   .   1   1   3   3   ALA   H     H   .   .   .   1   1   2   2   ARG   HG3   H   .   .   .   .   .   .   .   6.38   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   2   ARG   HG3   .   .   .   3   ALA   HN    .   .   .   .   .   2   ARG   QG    .   .   rr_5ojt   1    
     11   1   .    .   1   1   3   3   ALA   H     H   .   .   .   1   1   3   3   ALA   MB    H   .   .   .   .   .   .   .   3.99   .   .   .   .   .   A   .   3   ALA   H     .   .   A   .   3   ALA   MB    .   .   .   3   ALA   HN    .   .   .   .   .   3   ALA   QB    .   .   rr_5ojt   1    
     12   1   .    .   1   1   3   3   ALA   MB    H   .   .   .   1   1   5   5   ARG   H     H   .   .   .   .   .   .   .   5.29   .   .   .   .   .   A   .   3   ALA   MB    .   .   A   .   5   ARG   H     .   .   .   3   ALA   QB    .   .   .   .   .   5   ARG   HN    .   .   rr_5ojt   1    
     13   1   OR   .   1   1   3   3   ALA   MB    H   .   .   .   1   1   5   5   ARG   HD3   H   .   .   .   .   .   .   .   6.30   .   .   .   .   .   A   .   3   ALA   MB    .   .   A   .   5   ARG   HD3   .   .   .   3   ALA   QB    .   .   .   .   .   5   ARG   QD    .   .   rr_5ojt   1    
     13   2   OR   .   1   1   3   3   ALA   MB    H   .   .   .   1   1   5   5   ARG   HD2   H   .   .   .   .   .   .   .   6.30   .   .   .   .   .   A   .   3   ALA   MB    .   .   A   .   5   ARG   HD2   .   .   .   3   ALA   QB    .   .   .   .   .   5   ARG   QD    .   .   rr_5ojt   1    
     14   1   .    .   1   1   3   3   ALA   MB    H   .   .   .   1   1   5   5   ARG   HE    H   .   .   .   .   .   .   .   6.53   .   .   .   .   .   A   .   3   ALA   MB    .   .   A   .   5   ARG   HE    .   .   .   3   ALA   QB    .   .   .   .   .   5   ARG   HE    .   .   rr_5ojt   1    
     15   1   .    .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HB2   H   .   .   .   .   .   .   .   3.33   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HB2   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   HB2   .   .   rr_5ojt   1    
     16   1   .    .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HB3   H   .   .   .   .   .   .   .   3.33   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HB3   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   HB3   .   .   rr_5ojt   1    
     17   1   OR   .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HB3   H   .   .   .   .   .   .   .   2.89   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HB3   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   QB    .   .   rr_5ojt   1    
     17   2   OR   .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HB2   H   .   .   .   .   .   .   .   2.89   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HB2   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   QB    .   .   rr_5ojt   1    
     18   1   OR   .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HG3   H   .   .   .   .   .   .   .   4.41   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HG3   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   QG    .   .   rr_5ojt   1    
     18   2   OR   .   1   1   5   5   ARG   H     H   .   .   .   1   1   5   5   ARG   HG2   H   .   .   .   .   .   .   .   4.41   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   5   ARG   HG2   .   .   .   5   ARG   HN    .   .   .   .   .   5   ARG   QG    .   .   rr_5ojt   1    
     19   1   .    .   1   1   5   5   ARG   H     H   .   .   .   1   1   7   7   HIS   H     H   .   .   .   .   .   .   .   4.57   .   .   .   .   .   A   .   5   ARG   H     .   .   A   .   7   HIS   H     .   .   .   5   ARG   HN    .   .   .   .   .   7   HIS   HN    .   .   rr_5ojt   1    
     20   1   .    .   1   1   5   5   ARG   HG2   H   .   .   .   1   1   5   5   ARG   HA    H   .   .   .   .   .   .   .   4.07   .   .   .   .   .   A   .   5   ARG   HG2   .   .   A   .   5   ARG   HA    .   .   .   5   ARG   HG2   .   .   .   .   .   5   ARG   HA    .   .   rr_5ojt   1    
     21   1   .    .   1   1   5   5   ARG   HA    H   .   .   .   1   1   5   5   ARG   HG3   H   .   .   .   .   .   .   .   4.07   .   .   .   .   .   A   .   5   ARG   HA    .   .   A   .   5   ARG   HG3   .   .   .   5   ARG   HA    .   .   .   .   .   5   ARG   HG3   .   .   rr_5ojt   1    
     22   1   OR   .   1   1   5   5   ARG   HA    H   .   .   .   1   1   5   5   ARG   HD3   H   .   .   .   .   .   .   .   4.10   .   .   .   .   .   A   .   5   ARG   HA    .   .   A   .   5   ARG   HD3   .   .   .   5   ARG   HA    .   .   .   .   .   5   ARG   QD    .   .   rr_5ojt   1    
     22   2   OR   .   1   1   5   5   ARG   HD2   H   .   .   .   1   1   5   5   ARG   HA    H   .   .   .   .   .   .   .   4.10   .   .   .   .   .   A   .   5   ARG   HD2   .   .   A   .   5   ARG   HA    .   .   .   5   ARG   QD    .   .   .   .   .   5   ARG   HA    .   .   rr_5ojt   1    
     23   1   .    .   1   1   5   5   ARG   HE    H   .   .   .   1   1   5   5   ARG   HB2   H   .   .   .   .   .   .   .   5.04   .   .   .   .   .   A   .   5   ARG   HE    .   .   A   .   5   ARG   HB2   .   .   .   5   ARG   HE    .   .   .   .   .   5   ARG   HB2   .   .   rr_5ojt   1    
     24   1   .    .   1   1   5   5   ARG   HE    H   .   .   .   1   1   5   5   ARG   HB3   H   .   .   .   .   .   .   .   5.04   .   .   .   .   .   A   .   5   ARG   HE    .   .   A   .   5   ARG   HB3   .   .   .   5   ARG   HE    .   .   .   .   .   5   ARG   HB3   .   .   rr_5ojt   1    
     25   1   .    .   1   1   5   5   ARG   HE    H   .   .   .   1   1   5   5   ARG   HG2   H   .   .   .   .   .   .   .   4.23   .   .   .   .   .   A   .   5   ARG   HE    .   .   A   .   5   ARG   HG2   .   .   .   5   ARG   HE    .   .   .   .   .   5   ARG   HG2   .   .   rr_5ojt   1    
     26   1   .    .   1   1   5   5   ARG   HE    H   .   .   .   1   1   5   5   ARG   HG3   H   .   .   .   .   .   .   .   4.23   .   .   .   .   .   A   .   5   ARG   HE    .   .   A   .   5   ARG   HG3   .   .   .   5   ARG   HE    .   .   .   .   .   5   ARG   HG3   .   .   rr_5ojt   1    
     27   1   .    .   1   1   7   7   HIS   H     H   .   .   .   1   1   7   7   HIS   HA    H   .   .   .   .   .   .   .   2.93   .   .   .   .   .   A   .   7   HIS   H     .   .   A   .   7   HIS   HA    .   .   .   7   HIS   HN    .   .   .   .   .   7   HIS   HA    .   .   rr_5ojt   1    
     28   1   .    .   1   1   7   7   HIS   H     H   .   .   .   1   1   7   7   HIS   HB2   H   .   .   .   .   .   .   .   3.48   .   .   .   .   .   A   .   7   HIS   H     .   .   A   .   7   HIS   HB2   .   .   .   7   HIS   HN    .   .   .   .   .   7   HIS   HB2   .   .   rr_5ojt   1    
     29   1   .    .   1   1   7   7   HIS   H     H   .   .   .   1   1   7   7   HIS   HB3   H   .   .   .   .   .   .   .   3.48   .   .   .   .   .   A   .   7   HIS   H     .   .   A   .   7   HIS   HB3   .   .   .   7   HIS   HN    .   .   .   .   .   7   HIS   HB3   .   .   rr_5ojt   1    
     30   1   .    .   1   1   7   7   HIS   HD2   H   .   .   .   1   1   7   7   HIS   H     H   .   .   .   .   .   .   .   4.82   .   .   .   .   .   A   .   7   HIS   HD2   .   .   A   .   7   HIS   H     .   .   .   7   HIS   HD2   .   .   .   .   .   7   HIS   HN    .   .   rr_5ojt   1    
     31   1   .    .   1   1   7   7   HIS   HD2   H   .   .   .   1   1   7   7   HIS   HA    H   .   .   .   .   .   .   .   3.76   .   .   .   .   .   A   .   7   HIS   HD2   .   .   A   .   7   HIS   HA    .   .   .   7   HIS   HD2   .   .   .   .   .   7   HIS   HA    .   .   rr_5ojt   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   'Restraints file 1: P19_upl.txt'   1   1   1   32   rr_5ojt   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   1     1   "Not handling restraint 1, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked"                               rr_5ojt   1    
     2    2   2     1   "Not handling restraint 2, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked"                               rr_5ojt   1    
     3    2   3     1   "Not handling restraint 3, item 1, resonance(s) ' .1.QH' (nmrStar names),' .4.HN' (nmrStar names) not linked"      rr_5ojt   1    
     4    2   4     1   "Not handling restraint 4, item 1, resonance(s) ' .1.QH' (nmrStar names),' .4.HA' (nmrStar names) not linked"      rr_5ojt   1    
     5    2   5     1   "Not handling restraint 5, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked"                               rr_5ojt   1    
     6    2   13    1   "Not handling restraint 13, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     7    2   16    1   "Not handling restraint 16, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     8    2   16    1   "Not handling restraint 16, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     9    2   17    1   "Not handling restraint 17, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     10   2   17    1   "Not handling restraint 17, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     11   2   19    1   "Not handling restraint 19, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     12   2   19    1   "Not handling restraint 19, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     13   2   21    1   "Not handling restraint 21, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     14   2   22    1   "Not handling restraint 22, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     15   2   23    1   "Not handling restraint 23, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     16   2   27    1   "Not handling restraint 27, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     17   2   28    1   "Not handling restraint 28, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     18   2   29    1   "Not handling restraint 29, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HB2' (nmrStar names) not linked"    rr_5ojt   1    
     19   2   30    1   "Not handling restraint 30, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HB3' (nmrStar names) not linked"    rr_5ojt   1    
     20   2   31    1   "Not handling restraint 31, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.QB' (nmrStar names) not linked"     rr_5ojt   1    
     21   2   32    1   "Not handling restraint 32, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     22   2   33    1   "Not handling restraint 33, item 1, resonance(s) ' .4.HN' (nmrStar names),' .6.HN' (nmrStar names) not linked"     rr_5ojt   1    
     23   2   34    1   "Not handling restraint 34, item 1, resonance(s) ' .4.HA' (nmrStar names),' .4.HB2' (nmrStar names) not linked"    rr_5ojt   1    
     24   2   35    1   "Not handling restraint 35, item 1, resonance(s) ' .4.HA' (nmrStar names),' .4.HB3' (nmrStar names) not linked"    rr_5ojt   1    
     25   2   36    1   "Not handling restraint 36, item 1, resonance(s) ' .4.HA' (nmrStar names) not linked"                              rr_5ojt   1    
     26   2   37    1   "Not handling restraint 37, item 1, resonance(s) ' .4.HB2' (nmrStar names) not linked"                             rr_5ojt   1    
     27   2   38    1   "Not handling restraint 38, item 1, resonance(s) ' .4.HB3' (nmrStar names) not linked"                             rr_5ojt   1    
     28   2   43    1   "Not handling restraint 43, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     29   2   44    1   "Not handling restraint 44, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked"                             rr_5ojt   1    
     30   2   49    1   "Not handling restraint 49, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     31   2   51    1   "Not handling restraint 51, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     32   2   52    1   "Not handling restraint 52, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked"                             rr_5ojt   1    
     33   2   53    1   "Not handling restraint 53, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     34   2   55    1   "Not handling restraint 55, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     35   2   56    1   "Not handling restraint 56, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked"                             rr_5ojt   1    
     36   2   57    1   "Not handling restraint 57, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     37   2   58    1   "Not handling restraint 58, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     38   2   58    1   "Not handling restraint 58, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     39   2   60    1   "Not handling restraint 60, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     40   2   62    1   "Not handling restraint 62, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     41   2   63    1   "Not handling restraint 63, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     42   2   64    1   "Not handling restraint 64, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     43   2   65    1   "Not handling restraint 65, item 1, resonance(s) ' .6.HZ3' (nmrStar names) not linked"                             rr_5ojt   1    
     44   2   66    1   "Not handling restraint 66, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     45   2   67    1   "Not handling restraint 67, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     46   2   68    1   "Not handling restraint 68, item 1, resonance(s) ' .6.HZ3' (nmrStar names) not linked"                             rr_5ojt   1    
     47   2   69    1   "Not handling restraint 69, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     48   2   69    1   "Not handling restraint 69, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     49   2   70    1   "Not handling restraint 70, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     50   2   71    1   "Not handling restraint 71, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     51   2   72    1   "Not handling restraint 72, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HB2' (nmrStar names) not linked"    rr_5ojt   1    
     52   2   73    1   "Not handling restraint 73, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HB3' (nmrStar names) not linked"    rr_5ojt   1    
     53   2   74    1   "Not handling restraint 74, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HD1' (nmrStar names) not linked"    rr_5ojt   1    
     54   2   75    1   "Not handling restraint 75, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HN' (nmrStar names) not linked"    rr_5ojt   1    
     55   2   76    1   "Not handling restraint 76, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     56   2   77    1   "Not handling restraint 77, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HA' (nmrStar names) not linked"    rr_5ojt   1    
     57   2   78    1   "Not handling restraint 78, item 1, resonance(s) ' .6.HA' (nmrStar names) not linked"                              rr_5ojt   1    
     58   2   79    1   "Not handling restraint 79, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HB2' (nmrStar names) not linked"   rr_5ojt   1    
     59   2   80    1   "Not handling restraint 80, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HB2' (nmrStar names) not linked"   rr_5ojt   1    
     60   2   81    1   "Not handling restraint 81, item 1, resonance(s) ' .6.HB2' (nmrStar names) not linked"                             rr_5ojt   1    
     61   2   82    1   "Not handling restraint 82, item 1, resonance(s) ' .6.HB2' (nmrStar names) not linked"                             rr_5ojt   1    
     62   2   83    1   "Not handling restraint 83, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HB3' (nmrStar names) not linked"   rr_5ojt   1    
     63   2   84    1   "Not handling restraint 84, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HB3' (nmrStar names) not linked"   rr_5ojt   1    
     64   2   85    1   "Not handling restraint 85, item 1, resonance(s) ' .6.HB3' (nmrStar names) not linked"                             rr_5ojt   1    
     65   2   86    1   "Not handling restraint 86, item 1, resonance(s) ' .6.HB3' (nmrStar names) not linked"                             rr_5ojt   1    
     66   2   87    1   "Not handling restraint 87, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked"                             rr_5ojt   1    
     67   2   88    1   "Not handling restraint 88, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked"                             rr_5ojt   1    
     68   2   89    1   "Not handling restraint 89, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked"                             rr_5ojt   1    
     69   2   90    1   "Not handling restraint 90, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked"                             rr_5ojt   1    
     70   2   95    1   "Not handling restraint 95, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     71   2   97    1   "Not handling restraint 97, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     72   2   98    1   "Not handling restraint 98, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     73   2   99    1   "Not handling restraint 99, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     74   2   99    1   "Not handling restraint 99, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked"                              rr_5ojt   1    
     75   2   100   1   "Not handling restraint 100, item 1, resonance(s) ' .8.HN' (nmrStar names),' .8.QQG' (nmrStar names) not linked"   rr_5ojt   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_5ojt
   _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 PEPTIDE BINDING PROTEIN 24-JUL-17 5OJT *TITLE STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL CHARACTERIZATION OF A *TITLE 2 NOVEL, POTENT AND SERUM STABLE C-X-C CHEMOKINE RECEPTOR TYPE 4 *TITLE 3 (CXCR4) ANTAGONIST *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606 *KEYWDS CXCR4, PEPTIDE BINDING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR D.BRANCACCIO,A.CAROTENUTO *REVDAT 1 22-NOV-17 5OJT 0'

save_
