data_wwPDB_remediated_restraints_file_for_PDB_entry_6cei

# This wwPDB archive file contains, for PDB entry 6cei:
#
# - 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_6cei
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 6cei'
   _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 6cei'
   _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   6cei   'Master copy'   rr_6cei    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_6cei
   _Assembly.ID                    1
   _Assembly.Name                  6cei
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Metal_ions            0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'all free'
   _Assembly.Molecular_mass        3331.8333

   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   G117   1   $G117   A   .   no   .   .   .   .   .   .   rr_6cei   1    

   stop_

save_

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

save_G117
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     G117
   _Entity.Entry_ID                         rr_6cei
   _Entity.ID                               1
   _Entity.Name                             G117
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code    
;
CAVTHEKCSDDYDCCGSLCC
VGICAKTIAPCK
;
   _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               32
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'all free'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   3331.8333

   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    .   CYS   .   rr_6cei   1    
     2    .   ALA   .   rr_6cei   1    
     3    .   VAL   .   rr_6cei   1    
     4    .   THR   .   rr_6cei   1    
     5    .   HIS   .   rr_6cei   1    
     6    .   GLU   .   rr_6cei   1    
     7    .   LYS   .   rr_6cei   1    
     8    .   CYS   .   rr_6cei   1    
     9    .   SER   .   rr_6cei   1    
     10   .   ASP   .   rr_6cei   1    
     11   .   ASP   .   rr_6cei   1    
     12   .   TYR   .   rr_6cei   1    
     13   .   ASP   .   rr_6cei   1    
     14   .   CYS   .   rr_6cei   1    
     15   .   CYS   .   rr_6cei   1    
     16   .   GLY   .   rr_6cei   1    
     17   .   SER   .   rr_6cei   1    
     18   .   LEU   .   rr_6cei   1    
     19   .   CYS   .   rr_6cei   1    
     20   .   CYS   .   rr_6cei   1    
     21   .   VAL   .   rr_6cei   1    
     22   .   GLY   .   rr_6cei   1    
     23   .   ILE   .   rr_6cei   1    
     24   .   CYS   .   rr_6cei   1    
     25   .   ALA   .   rr_6cei   1    
     26   .   LYS   .   rr_6cei   1    
     27   .   THR   .   rr_6cei   1    
     28   .   ILE   .   rr_6cei   1    
     29   .   ALA   .   rr_6cei   1    
     30   .   PRO   .   rr_6cei   1    
     31   .   CYS   .   rr_6cei   1    
     32   .   LYS   .   rr_6cei   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

     .   CYS   1    1    rr_6cei   1    
     .   ALA   2    2    rr_6cei   1    
     .   VAL   3    3    rr_6cei   1    
     .   THR   4    4    rr_6cei   1    
     .   HIS   5    5    rr_6cei   1    
     .   GLU   6    6    rr_6cei   1    
     .   LYS   7    7    rr_6cei   1    
     .   CYS   8    8    rr_6cei   1    
     .   SER   9    9    rr_6cei   1    
     .   ASP   10   10   rr_6cei   1    
     .   ASP   11   11   rr_6cei   1    
     .   TYR   12   12   rr_6cei   1    
     .   ASP   13   13   rr_6cei   1    
     .   CYS   14   14   rr_6cei   1    
     .   CYS   15   15   rr_6cei   1    
     .   GLY   16   16   rr_6cei   1    
     .   SER   17   17   rr_6cei   1    
     .   LEU   18   18   rr_6cei   1    
     .   CYS   19   19   rr_6cei   1    
     .   CYS   20   20   rr_6cei   1    
     .   VAL   21   21   rr_6cei   1    
     .   GLY   22   22   rr_6cei   1    
     .   ILE   23   23   rr_6cei   1    
     .   CYS   24   24   rr_6cei   1    
     .   ALA   25   25   rr_6cei   1    
     .   LYS   26   26   rr_6cei   1    
     .   THR   27   27   rr_6cei   1    
     .   ILE   28   28   rr_6cei   1    
     .   ALA   29   29   rr_6cei   1    
     .   PRO   30   30   rr_6cei   1    
     .   CYS   31   31   rr_6cei   1    
     .   LYS   32   32   rr_6cei   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_6cei
   _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_6cei
   _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   6cei.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0    rr_6cei   1    
     1   6cei.mr   .   .   XPLOR/CNS     2   'dihedral angle'         'Not applicable'   'Not applicable'   55   rr_6cei   1    
     1   6cei.mr   .   .   XPLOR/CNS     3   distance                 'hydrogen bond'    ambi               34   rr_6cei   1    
     1   6cei.mr   .   .   'MR format'   4   'nomenclature mapping'   'Not applicable'   'Not applicable'   0    rr_6cei   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_3
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_3
   _Gen_dist_constraint_list.Entry_ID            rr_6cei
   _Gen_dist_constraint_list.ID                  1
   _Gen_dist_constraint_list.Constraint_type     'hydrogen bond'
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            3

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_6cei   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   3    3    VAL   H     H   .   .   .   1   1   6    6    GLU   OE2   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   3    VAL   H     .   .   A   .   6    GLU   OE2   .   .   .   3    .   HN    .   .   .   .   .   6    .   OE2   .   .   rr_6cei   1    
     1    2   OR   .   1   1   3    3    VAL   H     H   .   .   .   1   1   6    6    GLU   OE1   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   3    VAL   H     .   .   A   .   6    GLU   OE1   .   .   .   3    .   HN    .   .   .   .   .   6    .   OE1   .   .   rr_6cei   1    
     2    1   OR   .   1   1   6    6    GLU   OE2   O   .   .   .   1   1   3    3    VAL   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   6    GLU   OE2   .   .   A   .   3    VAL   N     .   .   .   6    .   OE2   .   .   .   .   .   3    .   N     .   .   rr_6cei   1    
     2    2   OR   .   1   1   6    6    GLU   OE1   O   .   .   .   1   1   3    3    VAL   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   6    GLU   OE1   .   .   A   .   3    VAL   N     .   .   .   6    .   OE1   .   .   .   .   .   3    .   N     .   .   rr_6cei   1    
     3    1   .    .   1   1   8    8    CYS   H     H   .   .   .   1   1   22   22   GLY   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   8    CYS   H     .   .   A   .   22   GLY   O     .   .   .   8    .   HN    .   .   .   .   .   22   .   O     .   .   rr_6cei   1    
     4    1   .    .   1   1   22   22   GLY   O     O   .   .   .   1   1   8    8    CYS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   22   GLY   O     .   .   A   .   8    CYS   N     .   .   .   22   .   O     .   .   .   .   .   8    .   N     .   .   rr_6cei   1    
     5    1   .    .   1   1   13   13   ASP   H     H   .   .   .   1   1   10   10   ASP   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   13   ASP   H     .   .   A   .   10   ASP   O     .   .   .   13   .   HN    .   .   .   .   .   10   .   O     .   .   rr_6cei   1    
     6    1   .    .   1   1   10   10   ASP   O     O   .   .   .   1   1   13   13   ASP   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   10   ASP   O     .   .   A   .   13   ASP   N     .   .   .   10   .   O     .   .   .   .   .   13   .   N     .   .   rr_6cei   1    
     7    1   .    .   1   1   14   14   CYS   H     H   .   .   .   1   1   11   11   ASP   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   14   CYS   H     .   .   A   .   11   ASP   O     .   .   .   14   .   HN    .   .   .   .   .   11   .   O     .   .   rr_6cei   1    
     8    1   .    .   1   1   11   11   ASP   O     O   .   .   .   1   1   14   14   CYS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   11   ASP   O     .   .   A   .   14   CYS   N     .   .   .   11   .   O     .   .   .   .   .   14   .   N     .   .   rr_6cei   1    
     9    1   .    .   1   1   18   18   LEU   H     H   .   .   .   1   1   15   15   CYS   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   18   LEU   H     .   .   A   .   15   CYS   O     .   .   .   18   .   HN    .   .   .   .   .   15   .   O     .   .   rr_6cei   1    
     10   1   .    .   1   1   15   15   CYS   O     O   .   .   .   1   1   18   18   LEU   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   15   CYS   O     .   .   A   .   18   LEU   N     .   .   .   15   .   O     .   .   .   .   .   18   .   N     .   .   rr_6cei   1    
     11   1   .    .   1   1   19   19   CYS   H     H   .   .   .   1   1   25   25   ALA   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   19   CYS   H     .   .   A   .   25   ALA   O     .   .   .   19   .   HN    .   .   .   .   .   25   .   O     .   .   rr_6cei   1    
     12   1   .    .   1   1   25   25   ALA   O     O   .   .   .   1   1   19   19   CYS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   25   ALA   O     .   .   A   .   19   CYS   N     .   .   .   25   .   O     .   .   .   .   .   19   .   N     .   .   rr_6cei   1    
     13   1   OR   .   1   1   20   20   CYS   H     H   .   .   .   1   1   11   11   ASP   OD2   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   20   CYS   H     .   .   A   .   11   ASP   OD2   .   .   .   20   .   HN    .   .   .   .   .   11   .   OD2   .   .   rr_6cei   1    
     13   2   OR   .   1   1   20   20   CYS   H     H   .   .   .   1   1   11   11   ASP   OD1   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   20   CYS   H     .   .   A   .   11   ASP   OD1   .   .   .   20   .   HN    .   .   .   .   .   11   .   OD1   .   .   rr_6cei   1    
     14   1   OR   .   1   1   11   11   ASP   OD2   O   .   .   .   1   1   20   20   CYS   N     N   .   .   .   .   .   3.3   1.0   3.3   .   .   .   .   .   A   .   11   ASP   OD2   .   .   A   .   20   CYS   N     .   .   .   11   .   OD2   .   .   .   .   .   20   .   N     .   .   rr_6cei   1    
     14   2   OR   .   1   1   11   11   ASP   OD1   O   .   .   .   1   1   20   20   CYS   N     N   .   .   .   .   .   3.3   1.0   3.3   .   .   .   .   .   A   .   11   ASP   OD1   .   .   A   .   20   CYS   N     .   .   .   11   .   OD1   .   .   .   .   .   20   .   N     .   .   rr_6cei   1    
     15   1   .    .   1   1   21   21   VAL   H     H   .   .   .   1   1   23   23   ILE   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   21   VAL   H     .   .   A   .   23   ILE   O     .   .   .   21   .   HN    .   .   .   .   .   23   .   O     .   .   rr_6cei   1    
     16   1   .    .   1   1   23   23   ILE   O     O   .   .   .   1   1   21   21   VAL   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   23   ILE   O     .   .   A   .   21   VAL   N     .   .   .   23   .   O     .   .   .   .   .   21   .   N     .   .   rr_6cei   1    
     17   1   .    .   1   1   23   23   ILE   H     H   .   .   .   1   1   21   21   VAL   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   23   ILE   H     .   .   A   .   21   VAL   O     .   .   .   23   .   HN    .   .   .   .   .   21   .   O     .   .   rr_6cei   1    
     18   1   .    .   1   1   21   21   VAL   O     O   .   .   .   1   1   23   23   ILE   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   21   VAL   O     .   .   A   .   23   ILE   N     .   .   .   21   .   O     .   .   .   .   .   23   .   N     .   .   rr_6cei   1    
     19   1   .    .   1   1   24   24   CYS   H     H   .   .   .   1   1   6    6    GLU   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   24   CYS   H     .   .   A   .   6    GLU   O     .   .   .   24   .   HN    .   .   .   .   .   6    .   O     .   .   rr_6cei   1    
     20   1   .    .   1   1   6    6    GLU   O     O   .   .   .   1   1   24   24   CYS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   6    GLU   O     .   .   A   .   24   CYS   N     .   .   .   6    .   O     .   .   .   .   .   24   .   N     .   .   rr_6cei   1    
     21   1   .    .   1   1   25   25   ALA   H     H   .   .   .   1   1   19   19   CYS   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   25   ALA   H     .   .   A   .   19   CYS   O     .   .   .   25   .   HN    .   .   .   .   .   19   .   O     .   .   rr_6cei   1    
     22   1   .    .   1   1   19   19   CYS   O     O   .   .   .   1   1   25   25   ALA   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   19   CYS   O     .   .   A   .   25   ALA   N     .   .   .   19   .   O     .   .   .   .   .   25   .   N     .   .   rr_6cei   1    
     23   1   .    .   1   1   2    2    ALA   H     H   .   .   .   1   1   13   13   ASP   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   2    ALA   H     .   .   A   .   13   ASP   O     .   .   .   2    .   HN    .   .   .   .   .   13   .   O     .   .   rr_6cei   1    
     24   1   .    .   1   1   13   13   ASP   O     O   .   .   .   1   1   2    2    ALA   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   13   ASP   O     .   .   A   .   2    ALA   N     .   .   .   13   .   O     .   .   .   .   .   2    .   N     .   .   rr_6cei   1    
     25   1   .    .   1   1   5    5    HIS   H     H   .   .   .   1   1   24   24   CYS   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   5    HIS   H     .   .   A   .   24   CYS   O     .   .   .   5    .   HN    .   .   .   .   .   24   .   O     .   .   rr_6cei   1    
     26   1   .    .   1   1   24   24   CYS   O     O   .   .   .   1   1   5    5    HIS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   24   CYS   O     .   .   A   .   5    HIS   N     .   .   .   24   .   O     .   .   .   .   .   5    .   N     .   .   rr_6cei   1    
     27   1   .    .   1   1   6    6    GLU   H     H   .   .   .   1   1   3    3    VAL   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   6    GLU   H     .   .   A   .   3    VAL   O     .   .   .   6    .   HN    .   .   .   .   .   3    .   O     .   .   rr_6cei   1    
     28   1   .    .   1   1   3    3    VAL   O     O   .   .   .   1   1   6    6    GLU   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   3    VAL   O     .   .   A   .   6    GLU   N     .   .   .   3    .   O     .   .   .   .   .   6    .   N     .   .   rr_6cei   1    
     29   1   OR   .   1   1   9    9    SER   H     H   .   .   .   1   1   13   13   ASP   OD2   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   9    SER   H     .   .   A   .   13   ASP   OD2   .   .   .   9    .   HN    .   .   .   .   .   13   .   OD2   .   .   rr_6cei   1    
     29   2   OR   .   1   1   9    9    SER   H     H   .   .   .   1   1   13   13   ASP   OD1   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   9    SER   H     .   .   A   .   13   ASP   OD1   .   .   .   9    .   HN    .   .   .   .   .   13   .   OD1   .   .   rr_6cei   1    
     30   1   OR   .   1   1   13   13   ASP   OD2   O   .   .   .   1   1   9    9    SER   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   13   ASP   OD2   .   .   A   .   9    SER   N     .   .   .   13   .   OD2   .   .   .   .   .   9    .   N     .   .   rr_6cei   1    
     30   2   OR   .   1   1   13   13   ASP   OD1   O   .   .   .   1   1   9    9    SER   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   13   ASP   OD1   .   .   A   .   9    SER   N     .   .   .   13   .   OD1   .   .   .   .   .   9    .   N     .   .   rr_6cei   1    
     31   1   OR   .   1   1   12   12   TYR   H     H   .   .   .   1   1   10   10   ASP   OD2   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   12   TYR   H     .   .   A   .   10   ASP   OD2   .   .   .   12   .   HN    .   .   .   .   .   10   .   OD2   .   .   rr_6cei   1    
     31   2   OR   .   1   1   12   12   TYR   H     H   .   .   .   1   1   10   10   ASP   OD1   O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   12   TYR   H     .   .   A   .   10   ASP   OD1   .   .   .   12   .   HN    .   .   .   .   .   10   .   OD1   .   .   rr_6cei   1    
     32   1   OR   .   1   1   10   10   ASP   OD2   O   .   .   .   1   1   12   12   TYR   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   10   ASP   OD2   .   .   A   .   12   TYR   N     .   .   .   10   .   OD2   .   .   .   .   .   12   .   N     .   .   rr_6cei   1    
     32   2   OR   .   1   1   10   10   ASP   OD1   O   .   .   .   1   1   12   12   TYR   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   10   ASP   OD1   .   .   A   .   12   TYR   N     .   .   .   10   .   OD1   .   .   .   .   .   12   .   N     .   .   rr_6cei   1    
     33   1   .    .   1   1   15   15   CYS   H     H   .   .   .   1   1   2    2    ALA   O     O   .   .   .   .   .   2.3   0.0   2.3   .   .   .   .   .   A   .   15   CYS   H     .   .   A   .   2    ALA   O     .   .   .   15   .   HN    .   .   .   .   .   2    .   O     .   .   rr_6cei   1    
     34   1   .    .   1   1   2    2    ALA   O     O   .   .   .   1   1   15   15   CYS   N     N   .   .   .   .   .   3.3   0.0   3.3   .   .   .   .   .   A   .   2    ALA   O     .   .   A   .   15   CYS   N     .   .   .   2    .   O     .   .   .   .   .   15   .   N     .   .   rr_6cei   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   'Hbonds based on slow exchange'                  1    1   1    31   rr_6cei   1    
     2   'Additional Hbonds based on Temp coefficients'   24   1   24   46   rr_6cei   1    
     3   'Asp 10?'                                        33   1   33   9    rr_6cei   1    
     4   'Lys 32?'                                        38   1   38   9    rr_6cei   1    

   stop_

save_

save_CNS/XPLOR_dihedral_2
   _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode        CNS/XPLOR_dihedral_2
   _Torsion_angle_constraint_list.Entry_ID            rr_6cei
   _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_6cei   1    

   stop_

   loop_
      _Torsion_angle_constraint.ID
      _Torsion_angle_constraint.Torsion_angle_name
      _Torsion_angle_constraint.Assembly_atom_ID_1
      _Torsion_angle_constraint.Entity_assembly_ID_1
      _Torsion_angle_constraint.Entity_ID_1
      _Torsion_angle_constraint.Comp_index_ID_1
      _Torsion_angle_constraint.Seq_ID_1
      _Torsion_angle_constraint.Comp_ID_1
      _Torsion_angle_constraint.Atom_ID_1
      _Torsion_angle_constraint.Atom_type_1
      _Torsion_angle_constraint.Resonance_ID_1
      _Torsion_angle_constraint.Assembly_atom_ID_2
      _Torsion_angle_constraint.Entity_assembly_ID_2
      _Torsion_angle_constraint.Entity_ID_2
      _Torsion_angle_constraint.Comp_index_ID_2
      _Torsion_angle_constraint.Seq_ID_2
      _Torsion_angle_constraint.Comp_ID_2
      _Torsion_angle_constraint.Atom_ID_2
      _Torsion_angle_constraint.Atom_type_2
      _Torsion_angle_constraint.Resonance_ID_2
      _Torsion_angle_constraint.Assembly_atom_ID_3
      _Torsion_angle_constraint.Entity_assembly_ID_3
      _Torsion_angle_constraint.Entity_ID_3
      _Torsion_angle_constraint.Comp_index_ID_3
      _Torsion_angle_constraint.Seq_ID_3
      _Torsion_angle_constraint.Comp_ID_3
      _Torsion_angle_constraint.Atom_ID_3
      _Torsion_angle_constraint.Atom_type_3
      _Torsion_angle_constraint.Resonance_ID_3
      _Torsion_angle_constraint.Assembly_atom_ID_4
      _Torsion_angle_constraint.Entity_assembly_ID_4
      _Torsion_angle_constraint.Entity_ID_4
      _Torsion_angle_constraint.Comp_index_ID_4
      _Torsion_angle_constraint.Seq_ID_4
      _Torsion_angle_constraint.Comp_ID_4
      _Torsion_angle_constraint.Atom_ID_4
      _Torsion_angle_constraint.Atom_type_4
      _Torsion_angle_constraint.Resonance_ID_4
      _Torsion_angle_constraint.Angle_lower_bound_val
      _Torsion_angle_constraint.Angle_upper_bound_val
      _Torsion_angle_constraint.Source_experiment_ID
      _Torsion_angle_constraint.PDB_record_ID_1
      _Torsion_angle_constraint.PDB_model_num_1
      _Torsion_angle_constraint.PDB_strand_ID_1
      _Torsion_angle_constraint.PDB_ins_code_1
      _Torsion_angle_constraint.PDB_residue_no_1
      _Torsion_angle_constraint.PDB_residue_name_1
      _Torsion_angle_constraint.PDB_atom_name_1
      _Torsion_angle_constraint.PDB_record_ID_2
      _Torsion_angle_constraint.PDB_model_num_2
      _Torsion_angle_constraint.PDB_strand_ID_2
      _Torsion_angle_constraint.PDB_ins_code_2
      _Torsion_angle_constraint.PDB_residue_no_2
      _Torsion_angle_constraint.PDB_residue_name_2
      _Torsion_angle_constraint.PDB_atom_name_2
      _Torsion_angle_constraint.PDB_record_ID_3
      _Torsion_angle_constraint.PDB_model_num_3
      _Torsion_angle_constraint.PDB_strand_ID_3
      _Torsion_angle_constraint.PDB_ins_code_3
      _Torsion_angle_constraint.PDB_residue_no_3
      _Torsion_angle_constraint.PDB_residue_name_3
      _Torsion_angle_constraint.PDB_atom_name_3
      _Torsion_angle_constraint.PDB_record_ID_4
      _Torsion_angle_constraint.PDB_model_num_4
      _Torsion_angle_constraint.PDB_strand_ID_4
      _Torsion_angle_constraint.PDB_ins_code_4
      _Torsion_angle_constraint.PDB_residue_no_4
      _Torsion_angle_constraint.PDB_residue_name_4
      _Torsion_angle_constraint.PDB_atom_name_4
      _Torsion_angle_constraint.Auth_entity_assembly_ID_1
      _Torsion_angle_constraint.Auth_asym_ID_1
      _Torsion_angle_constraint.Auth_chain_ID_1
      _Torsion_angle_constraint.Auth_seq_ID_1
      _Torsion_angle_constraint.Auth_comp_ID_1
      _Torsion_angle_constraint.Auth_atom_ID_1
      _Torsion_angle_constraint.Auth_alt_ID_1
      _Torsion_angle_constraint.Auth_atom_name_1
      _Torsion_angle_constraint.Auth_entity_assembly_ID_2
      _Torsion_angle_constraint.Auth_asym_ID_2
      _Torsion_angle_constraint.Auth_chain_ID_2
      _Torsion_angle_constraint.Auth_seq_ID_2
      _Torsion_angle_constraint.Auth_comp_ID_2
      _Torsion_angle_constraint.Auth_atom_ID_2
      _Torsion_angle_constraint.Auth_alt_ID_2
      _Torsion_angle_constraint.Auth_atom_name_2
      _Torsion_angle_constraint.Auth_entity_assembly_ID_3
      _Torsion_angle_constraint.Auth_asym_ID_3
      _Torsion_angle_constraint.Auth_chain_ID_3
      _Torsion_angle_constraint.Auth_seq_ID_3
      _Torsion_angle_constraint.Auth_comp_ID_3
      _Torsion_angle_constraint.Auth_atom_ID_3
      _Torsion_angle_constraint.Auth_alt_ID_3
      _Torsion_angle_constraint.Auth_atom_name_3
      _Torsion_angle_constraint.Auth_entity_assembly_ID_4
      _Torsion_angle_constraint.Auth_asym_ID_4
      _Torsion_angle_constraint.Auth_chain_ID_4
      _Torsion_angle_constraint.Auth_seq_ID_4
      _Torsion_angle_constraint.Auth_comp_ID_4
      _Torsion_angle_constraint.Auth_atom_ID_4
      _Torsion_angle_constraint.Auth_alt_ID_4
      _Torsion_angle_constraint.Auth_atom_name_4
      _Torsion_angle_constraint.Entry_ID
      _Torsion_angle_constraint.Torsion_angle_constraint_list_ID

     1    .   .   1   1   1    1    CYS   C   C   .   .   1   1   2    2    ALA   N    N   .   .   1   1   2    2    ALA   CA   C   .   .   1   1   2    2    ALA   C    C   .   -159.0   -71.8    .   .   .   A   .   1    CYS   C   .   .   A   .   2    ALA   N    .   .   A   .   2    ALA   CA   .   .   A   .   2    ALA   C    .   .   .   1    .   C   .   .   .   .   .   2    .   N    .   .   .   .   .   2    .   CA   .   .   .   .   .   2    .   C    .   .   rr_6cei   1    
     2    .   .   1   1   2    2    ALA   N   N   .   .   1   1   2    2    ALA   CA   C   .   .   1   1   2    2    ALA   C    C   .   .   1   1   3    3    VAL   N    N   .   115.9    175.3    .   .   .   A   .   2    ALA   N   .   .   A   .   2    ALA   CA   .   .   A   .   2    ALA   C    .   .   A   .   3    VAL   N    .   .   .   2    .   N   .   .   .   .   .   2    .   CA   .   .   .   .   .   2    .   C    .   .   .   .   .   3    .   N    .   .   rr_6cei   1    
     3    .   .   1   1   2    2    ALA   C   C   .   .   1   1   3    3    VAL   N    N   .   .   1   1   3    3    VAL   CA   C   .   .   1   1   3    3    VAL   C    C   .   -153.5   -64.3    .   .   .   A   .   2    ALA   C   .   .   A   .   3    VAL   N    .   .   A   .   3    VAL   CA   .   .   A   .   3    VAL   C    .   .   .   2    .   C   .   .   .   .   .   3    .   N    .   .   .   .   .   3    .   CA   .   .   .   .   .   3    .   C    .   .   rr_6cei   1    
     4    .   .   1   1   3    3    VAL   N   N   .   .   1   1   3    3    VAL   CA   C   .   .   1   1   3    3    VAL   C    C   .   .   1   1   4    4    THR   N    N   .   137.6    184.2    .   .   .   A   .   3    VAL   N   .   .   A   .   3    VAL   CA   .   .   A   .   3    VAL   C    .   .   A   .   4    THR   N    .   .   .   3    .   N   .   .   .   .   .   3    .   CA   .   .   .   .   .   3    .   C    .   .   .   .   .   4    .   N    .   .   rr_6cei   1    
     5    .   .   1   1   3    3    VAL   C   C   .   .   1   1   4    4    THR   N    N   .   .   1   1   4    4    THR   CA   C   .   .   1   1   4    4    THR   C    C   .   -90.1    -30.1    .   .   .   A   .   3    VAL   C   .   .   A   .   4    THR   N    .   .   A   .   4    THR   CA   .   .   A   .   4    THR   C    .   .   .   3    .   C   .   .   .   .   .   4    .   N    .   .   .   .   .   4    .   CA   .   .   .   .   .   4    .   C    .   .   rr_6cei   1    
     6    .   .   1   1   5    5    HIS   N   N   .   .   1   1   5    5    HIS   CA   C   .   .   1   1   5    5    HIS   C    C   .   .   1   1   6    6    GLU   N    N   .   -41.7    -1.7     .   .   .   A   .   5    HIS   N   .   .   A   .   5    HIS   CA   .   .   A   .   5    HIS   C    .   .   A   .   6    GLU   N    .   .   .   5    .   N   .   .   .   .   .   5    .   CA   .   .   .   .   .   5    .   C    .   .   .   .   .   6    .   N    .   .   rr_6cei   1    
     7    .   .   1   1   7    7    LYS   C   C   .   .   1   1   8    8    CYS   N    N   .   .   1   1   8    8    CYS   CA   C   .   .   1   1   8    8    CYS   C    C   .   -159.2   -118.0   .   .   .   A   .   7    LYS   C   .   .   A   .   8    CYS   N    .   .   A   .   8    CYS   CA   .   .   A   .   8    CYS   C    .   .   .   7    .   C   .   .   .   .   .   8    .   N    .   .   .   .   .   8    .   CA   .   .   .   .   .   8    .   C    .   .   rr_6cei   1    
     8    .   .   1   1   8    8    CYS   N   N   .   .   1   1   8    8    CYS   CA   C   .   .   1   1   8    8    CYS   C    C   .   .   1   1   9    9    SER   N    N   .   137.4    177.4    .   .   .   A   .   8    CYS   N   .   .   A   .   8    CYS   CA   .   .   A   .   8    CYS   C    .   .   A   .   9    SER   N    .   .   .   8    .   N   .   .   .   .   .   8    .   CA   .   .   .   .   .   8    .   C    .   .   .   .   .   9    .   N    .   .   rr_6cei   1    
     9    .   .   1   1   9    9    SER   C   C   .   .   1   1   10   10   ASP   N    N   .   .   1   1   10   10   ASP   CA   C   .   .   1   1   10   10   ASP   C    C   .   -198.5   -73.7    .   .   .   A   .   9    SER   C   .   .   A   .   10   ASP   N    .   .   A   .   10   ASP   CA   .   .   A   .   10   ASP   C    .   .   .   9    .   C   .   .   .   .   .   10   .   N    .   .   .   .   .   10   .   CA   .   .   .   .   .   10   .   C    .   .   rr_6cei   1    
     10   .   .   1   1   10   10   ASP   N   N   .   .   1   1   10   10   ASP   CA   C   .   .   1   1   10   10   ASP   C    C   .   .   1   1   11   11   ASP   N    N   .   141.6    181.8    .   .   .   A   .   10   ASP   N   .   .   A   .   10   ASP   CA   .   .   A   .   10   ASP   C    .   .   A   .   11   ASP   N    .   .   .   10   .   N   .   .   .   .   .   10   .   CA   .   .   .   .   .   10   .   C    .   .   .   .   .   11   .   N    .   .   rr_6cei   1    
     11   .   .   1   1   10   10   ASP   C   C   .   .   1   1   11   11   ASP   N    N   .   .   1   1   11   11   ASP   CA   C   .   .   1   1   11   11   ASP   C    C   .   -81.1    -41.1    .   .   .   A   .   10   ASP   C   .   .   A   .   11   ASP   N    .   .   A   .   11   ASP   CA   .   .   A   .   11   ASP   C    .   .   .   10   .   C   .   .   .   .   .   11   .   N    .   .   .   .   .   11   .   CA   .   .   .   .   .   11   .   C    .   .   rr_6cei   1    
     12   .   .   1   1   11   11   ASP   N   N   .   .   1   1   11   11   ASP   CA   C   .   .   1   1   11   11   ASP   C    C   .   .   1   1   12   12   TYR   N    N   .   -52.6    -6.8     .   .   .   A   .   11   ASP   N   .   .   A   .   11   ASP   CA   .   .   A   .   11   ASP   C    .   .   A   .   12   TYR   N    .   .   .   11   .   N   .   .   .   .   .   11   .   CA   .   .   .   .   .   11   .   C    .   .   .   .   .   12   .   N    .   .   rr_6cei   1    
     13   .   .   1   1   11   11   ASP   C   C   .   .   1   1   12   12   TYR   N    N   .   .   1   1   12   12   TYR   CA   C   .   .   1   1   12   12   TYR   C    C   .   -93.2    -53.2    .   .   .   A   .   11   ASP   C   .   .   A   .   12   TYR   N    .   .   A   .   12   TYR   CA   .   .   A   .   12   TYR   C    .   .   .   11   .   C   .   .   .   .   .   12   .   N    .   .   .   .   .   12   .   CA   .   .   .   .   .   12   .   C    .   .   rr_6cei   1    
     14   .   .   1   1   12   12   TYR   N   N   .   .   1   1   12   12   TYR   CA   C   .   .   1   1   12   12   TYR   C    C   .   .   1   1   13   13   ASP   N    N   .   -37.1    3.7      .   .   .   A   .   12   TYR   N   .   .   A   .   12   TYR   CA   .   .   A   .   12   TYR   C    .   .   A   .   13   ASP   N    .   .   .   12   .   N   .   .   .   .   .   12   .   CA   .   .   .   .   .   12   .   C    .   .   .   .   .   13   .   N    .   .   rr_6cei   1    
     15   .   .   1   1   12   12   TYR   C   C   .   .   1   1   13   13   ASP   N    N   .   .   1   1   13   13   ASP   CA   C   .   .   1   1   13   13   ASP   C    C   .   -105.1   -65.1    .   .   .   A   .   12   TYR   C   .   .   A   .   13   ASP   N    .   .   A   .   13   ASP   CA   .   .   A   .   13   ASP   C    .   .   .   12   .   C   .   .   .   .   .   13   .   N    .   .   .   .   .   13   .   CA   .   .   .   .   .   13   .   C    .   .   rr_6cei   1    
     16   .   .   1   1   13   13   ASP   N   N   .   .   1   1   13   13   ASP   CA   C   .   .   1   1   13   13   ASP   C    C   .   .   1   1   14   14   CYS   N    N   .   -36.1    5.3      .   .   .   A   .   13   ASP   N   .   .   A   .   13   ASP   CA   .   .   A   .   13   ASP   C    .   .   A   .   14   CYS   N    .   .   .   13   .   N   .   .   .   .   .   13   .   CA   .   .   .   .   .   13   .   C    .   .   .   .   .   14   .   N    .   .   rr_6cei   1    
     17   .   .   1   1   13   13   ASP   C   C   .   .   1   1   14   14   CYS   N    N   .   .   1   1   14   14   CYS   CA   C   .   .   1   1   14   14   CYS   C    C   .   -198.0   -58.0    .   .   .   A   .   13   ASP   C   .   .   A   .   14   CYS   N    .   .   A   .   14   CYS   CA   .   .   A   .   14   CYS   C    .   .   .   13   .   C   .   .   .   .   .   14   .   N    .   .   .   .   .   14   .   CA   .   .   .   .   .   14   .   C    .   .   rr_6cei   1    
     18   .   .   1   1   14   14   CYS   N   N   .   .   1   1   14   14   CYS   CA   C   .   .   1   1   14   14   CYS   C    C   .   .   1   1   15   15   CYS   N    N   .   108.6    188.2    .   .   .   A   .   14   CYS   N   .   .   A   .   14   CYS   CA   .   .   A   .   14   CYS   C    .   .   A   .   15   CYS   N    .   .   .   14   .   N   .   .   .   .   .   14   .   CA   .   .   .   .   .   14   .   C    .   .   .   .   .   15   .   N    .   .   rr_6cei   1    
     19   .   .   1   1   14   14   CYS   C   C   .   .   1   1   15   15   CYS   N    N   .   .   1   1   15   15   CYS   CA   C   .   .   1   1   15   15   CYS   C    C   .   -186.0   -55.6    .   .   .   A   .   14   CYS   C   .   .   A   .   15   CYS   N    .   .   A   .   15   CYS   CA   .   .   A   .   15   CYS   C    .   .   .   14   .   C   .   .   .   .   .   15   .   N    .   .   .   .   .   15   .   CA   .   .   .   .   .   15   .   C    .   .   rr_6cei   1    
     20   .   .   1   1   15   15   CYS   N   N   .   .   1   1   15   15   CYS   CA   C   .   .   1   1   15   15   CYS   C    C   .   .   1   1   16   16   GLY   N    N   .   125.6    183.6    .   .   .   A   .   15   CYS   N   .   .   A   .   15   CYS   CA   .   .   A   .   15   CYS   C    .   .   A   .   16   GLY   N    .   .   .   15   .   N   .   .   .   .   .   15   .   CA   .   .   .   .   .   15   .   C    .   .   .   .   .   16   .   N    .   .   rr_6cei   1    
     21   .   .   1   1   16   16   GLY   C   C   .   .   1   1   17   17   SER   N    N   .   .   1   1   17   17   SER   CA   C   .   .   1   1   17   17   SER   C    C   .   -130.5   -59.1    .   .   .   A   .   16   GLY   C   .   .   A   .   17   SER   N    .   .   A   .   17   SER   CA   .   .   A   .   17   SER   C    .   .   .   16   .   C   .   .   .   .   .   17   .   N    .   .   .   .   .   17   .   CA   .   .   .   .   .   17   .   C    .   .   rr_6cei   1    
     22   .   .   1   1   17   17   SER   C   C   .   .   1   1   18   18   LEU   N    N   .   .   1   1   18   18   LEU   CA   C   .   .   1   1   18   18   LEU   C    C   .   -141.0   -52.4    .   .   .   A   .   17   SER   C   .   .   A   .   18   LEU   N    .   .   A   .   18   LEU   CA   .   .   A   .   18   LEU   C    .   .   .   17   .   C   .   .   .   .   .   18   .   N    .   .   .   .   .   18   .   CA   .   .   .   .   .   18   .   C    .   .   rr_6cei   1    
     23   .   .   1   1   18   18   LEU   N   N   .   .   1   1   18   18   LEU   CA   C   .   .   1   1   18   18   LEU   C    C   .   .   1   1   19   19   CYS   N    N   .   117.8    157.8    .   .   .   A   .   18   LEU   N   .   .   A   .   18   LEU   CA   .   .   A   .   18   LEU   C    .   .   A   .   19   CYS   N    .   .   .   18   .   N   .   .   .   .   .   18   .   CA   .   .   .   .   .   18   .   C    .   .   .   .   .   19   .   N    .   .   rr_6cei   1    
     24   .   .   1   1   18   18   LEU   C   C   .   .   1   1   19   19   CYS   N    N   .   .   1   1   19   19   CYS   CA   C   .   .   1   1   19   19   CYS   C    C   .   -175.8   -123.2   .   .   .   A   .   18   LEU   C   .   .   A   .   19   CYS   N    .   .   A   .   19   CYS   CA   .   .   A   .   19   CYS   C    .   .   .   18   .   C   .   .   .   .   .   19   .   N    .   .   .   .   .   19   .   CA   .   .   .   .   .   19   .   C    .   .   rr_6cei   1    
     25   .   .   1   1   19   19   CYS   N   N   .   .   1   1   19   19   CYS   CA   C   .   .   1   1   19   19   CYS   C    C   .   .   1   1   20   20   CYS   N    N   .   143.9    183.9    .   .   .   A   .   19   CYS   N   .   .   A   .   19   CYS   CA   .   .   A   .   19   CYS   C    .   .   A   .   20   CYS   N    .   .   .   19   .   N   .   .   .   .   .   19   .   CA   .   .   .   .   .   19   .   C    .   .   .   .   .   20   .   N    .   .   rr_6cei   1    
     26   .   .   1   1   19   19   CYS   C   C   .   .   1   1   20   20   CYS   N    N   .   .   1   1   20   20   CYS   CA   C   .   .   1   1   20   20   CYS   C    C   .   -159.8   -83.2    .   .   .   A   .   19   CYS   C   .   .   A   .   20   CYS   N    .   .   A   .   20   CYS   CA   .   .   A   .   20   CYS   C    .   .   .   19   .   C   .   .   .   .   .   20   .   N    .   .   .   .   .   20   .   CA   .   .   .   .   .   20   .   C    .   .   rr_6cei   1    
     27   .   .   1   1   20   20   CYS   N   N   .   .   1   1   20   20   CYS   CA   C   .   .   1   1   20   20   CYS   C    C   .   .   1   1   21   21   VAL   N    N   .   118.6    158.6    .   .   .   A   .   20   CYS   N   .   .   A   .   20   CYS   CA   .   .   A   .   20   CYS   C    .   .   A   .   21   VAL   N    .   .   .   20   .   N   .   .   .   .   .   20   .   CA   .   .   .   .   .   20   .   C    .   .   .   .   .   21   .   N    .   .   rr_6cei   1    
     28   .   .   1   1   20   20   CYS   C   C   .   .   1   1   21   21   VAL   N    N   .   .   1   1   21   21   VAL   CA   C   .   .   1   1   21   21   VAL   C    C   .   -140.9   -81.5    .   .   .   A   .   20   CYS   C   .   .   A   .   21   VAL   N    .   .   A   .   21   VAL   CA   .   .   A   .   21   VAL   C    .   .   .   20   .   C   .   .   .   .   .   21   .   N    .   .   .   .   .   21   .   CA   .   .   .   .   .   21   .   C    .   .   rr_6cei   1    
     29   .   .   1   1   22   22   GLY   C   C   .   .   1   1   23   23   ILE   N    N   .   .   1   1   23   23   ILE   CA   C   .   .   1   1   23   23   ILE   C    C   .   -163.5   -95.7    .   .   .   A   .   22   GLY   C   .   .   A   .   23   ILE   N    .   .   A   .   23   ILE   CA   .   .   A   .   23   ILE   C    .   .   .   22   .   C   .   .   .   .   .   23   .   N    .   .   .   .   .   23   .   CA   .   .   .   .   .   23   .   C    .   .   rr_6cei   1    
     30   .   .   1   1   23   23   ILE   N   N   .   .   1   1   23   23   ILE   CA   C   .   .   1   1   23   23   ILE   C    C   .   .   1   1   24   24   CYS   N    N   .   115.5    166.9    .   .   .   A   .   23   ILE   N   .   .   A   .   23   ILE   CA   .   .   A   .   23   ILE   C    .   .   A   .   24   CYS   N    .   .   .   23   .   N   .   .   .   .   .   23   .   CA   .   .   .   .   .   23   .   C    .   .   .   .   .   24   .   N    .   .   rr_6cei   1    
     31   .   .   1   1   23   23   ILE   C   C   .   .   1   1   24   24   CYS   N    N   .   .   1   1   24   24   CYS   CA   C   .   .   1   1   24   24   CYS   C    C   .   -100.1   -58.3    .   .   .   A   .   23   ILE   C   .   .   A   .   24   CYS   N    .   .   A   .   24   CYS   CA   .   .   A   .   24   CYS   C    .   .   .   23   .   C   .   .   .   .   .   24   .   N    .   .   .   .   .   24   .   CA   .   .   .   .   .   24   .   C    .   .   rr_6cei   1    
     32   .   .   1   1   24   24   CYS   N   N   .   .   1   1   24   24   CYS   CA   C   .   .   1   1   24   24   CYS   C    C   .   .   1   1   25   25   ALA   N    N   .   109.9    149.9    .   .   .   A   .   24   CYS   N   .   .   A   .   24   CYS   CA   .   .   A   .   24   CYS   C    .   .   A   .   25   ALA   N    .   .   .   24   .   N   .   .   .   .   .   24   .   CA   .   .   .   .   .   24   .   C    .   .   .   .   .   25   .   N    .   .   rr_6cei   1    
     33   .   .   1   1   24   24   CYS   C   C   .   .   1   1   25   25   ALA   N    N   .   .   1   1   25   25   ALA   CA   C   .   .   1   1   25   25   ALA   C    C   .   -154.4   -93.8    .   .   .   A   .   24   CYS   C   .   .   A   .   25   ALA   N    .   .   A   .   25   ALA   CA   .   .   A   .   25   ALA   C    .   .   .   24   .   C   .   .   .   .   .   25   .   N    .   .   .   .   .   25   .   CA   .   .   .   .   .   25   .   C    .   .   rr_6cei   1    
     34   .   .   1   1   25   25   ALA   N   N   .   .   1   1   25   25   ALA   CA   C   .   .   1   1   25   25   ALA   C    C   .   .   1   1   26   26   LYS   N    N   .   103.2    167.4    .   .   .   A   .   25   ALA   N   .   .   A   .   25   ALA   CA   .   .   A   .   25   ALA   C    .   .   A   .   26   LYS   N    .   .   .   25   .   N   .   .   .   .   .   25   .   CA   .   .   .   .   .   25   .   C    .   .   .   .   .   26   .   N    .   .   rr_6cei   1    
     35   .   .   1   1   25   25   ALA   C   C   .   .   1   1   26   26   LYS   N    N   .   .   1   1   26   26   LYS   CA   C   .   .   1   1   26   26   LYS   C    C   .   -101.8   -58.4    .   .   .   A   .   25   ALA   C   .   .   A   .   26   LYS   N    .   .   A   .   26   LYS   CA   .   .   A   .   26   LYS   C    .   .   .   25   .   C   .   .   .   .   .   26   .   N    .   .   .   .   .   26   .   CA   .   .   .   .   .   26   .   C    .   .   rr_6cei   1    
     36   .   .   1   1   26   26   LYS   N   N   .   .   1   1   26   26   LYS   CA   C   .   .   1   1   26   26   LYS   C    C   .   .   1   1   27   27   THR   N    N   .   110.9    151.5    .   .   .   A   .   26   LYS   N   .   .   A   .   26   LYS   CA   .   .   A   .   26   LYS   C    .   .   A   .   27   THR   N    .   .   .   26   .   N   .   .   .   .   .   26   .   CA   .   .   .   .   .   26   .   C    .   .   .   .   .   27   .   N    .   .   rr_6cei   1    
     37   .   .   1   1   26   26   LYS   C   C   .   .   1   1   27   27   THR   N    N   .   .   1   1   27   27   THR   CA   C   .   .   1   1   27   27   THR   C    C   .   -166.4   -68.6    .   .   .   A   .   26   LYS   C   .   .   A   .   27   THR   N    .   .   A   .   27   THR   CA   .   .   A   .   27   THR   C    .   .   .   26   .   C   .   .   .   .   .   27   .   N    .   .   .   .   .   27   .   CA   .   .   .   .   .   27   .   C    .   .   rr_6cei   1    
     38   .   .   1   1   27   27   THR   N   N   .   .   1   1   27   27   THR   CA   C   .   .   1   1   27   27   THR   C    C   .   .   1   1   28   28   ILE   N    N   .   116.5    190.3    .   .   .   A   .   27   THR   N   .   .   A   .   27   THR   CA   .   .   A   .   27   THR   C    .   .   A   .   28   ILE   N    .   .   .   27   .   N   .   .   .   .   .   27   .   CA   .   .   .   .   .   27   .   C    .   .   .   .   .   28   .   N    .   .   rr_6cei   1    
     39   .   .   1   1   28   28   ILE   C   C   .   .   1   1   29   29   ALA   N    N   .   .   1   1   29   29   ALA   CA   C   .   .   1   1   29   29   ALA   C    C   .   -165.1   -53.3    .   .   .   A   .   28   ILE   C   .   .   A   .   29   ALA   N    .   .   A   .   29   ALA   CA   .   .   A   .   29   ALA   C    .   .   .   28   .   C   .   .   .   .   .   29   .   N    .   .   .   .   .   29   .   CA   .   .   .   .   .   29   .   C    .   .   rr_6cei   1    
     40   .   .   1   1   29   29   ALA   N   N   .   .   1   1   29   29   ALA   CA   C   .   .   1   1   29   29   ALA   C    C   .   .   1   1   30   30   PRO   N    N   .   82.1     180.3    .   .   .   A   .   29   ALA   N   .   .   A   .   29   ALA   CA   .   .   A   .   29   ALA   C    .   .   A   .   30   PRO   N    .   .   .   29   .   N   .   .   .   .   .   29   .   CA   .   .   .   .   .   29   .   C    .   .   .   .   .   30   .   N    .   .   rr_6cei   1    
     41   .   .   1   1   31   31   CYS   C   C   .   .   1   1   32   32   LYS   N    N   .   .   1   1   32   32   LYS   CA   C   .   .   1   1   32   32   LYS   C    C   .   -148.3   -36.5    .   .   .   A   .   31   CYS   C   .   .   A   .   32   LYS   N    .   .   A   .   32   LYS   CA   .   .   A   .   32   LYS   C    .   .   .   31   .   C   .   .   .   .   .   32   .   N    .   .   .   .   .   32   .   CA   .   .   .   .   .   32   .   C    .   .   rr_6cei   1    
     42   .   .   1   1   1    1    CYS   N   N   .   .   1   1   1    1    CYS   CA   C   .   .   1   1   1    1    CYS   CB   C   .   .   1   1   1    1    CYS   SG   S   .   30.0     90.0     .   .   .   A   .   1    CYS   N   .   .   A   .   1    CYS   CA   .   .   A   .   1    CYS   CB   .   .   A   .   1    CYS   SG   .   .   .   1    .   N   .   .   .   .   .   1    .   CA   .   .   .   .   .   1    .   CB   .   .   .   .   .   1    .   SG   .   .   rr_6cei   1    
     43   .   .   1   1   6    6    GLU   N   N   .   .   1   1   6    6    GLU   CA   C   .   .   1   1   6    6    GLU   CB   C   .   .   1   1   6    6    GLU   CG   C   .   -90.0    -30.0    .   .   .   A   .   6    GLU   N   .   .   A   .   6    GLU   CA   .   .   A   .   6    GLU   CB   .   .   A   .   6    GLU   CG   .   .   .   6    .   N   .   .   .   .   .   6    .   CA   .   .   .   .   .   6    .   CB   .   .   .   .   .   6    .   CG   .   .   rr_6cei   1    
     44   .   .   1   1   8    8    CYS   N   N   .   .   1   1   8    8    CYS   CA   C   .   .   1   1   8    8    CYS   CB   C   .   .   1   1   8    8    CYS   SG   S   .   30.0     90.0     .   .   .   A   .   8    CYS   N   .   .   A   .   8    CYS   CA   .   .   A   .   8    CYS   CB   .   .   A   .   8    CYS   SG   .   .   .   8    .   N   .   .   .   .   .   8    .   CA   .   .   .   .   .   8    .   CB   .   .   .   .   .   8    .   SG   .   .   rr_6cei   1    
     45   .   .   1   1   11   11   ASP   N   N   .   .   1   1   11   11   ASP   CA   C   .   .   1   1   11   11   ASP   CB   C   .   .   1   1   11   11   ASP   CG   C   .   -90.0    -30.0    .   .   .   A   .   11   ASP   N   .   .   A   .   11   ASP   CA   .   .   A   .   11   ASP   CB   .   .   A   .   11   ASP   CG   .   .   .   11   .   N   .   .   .   .   .   11   .   CA   .   .   .   .   .   11   .   CB   .   .   .   .   .   11   .   CG   .   .   rr_6cei   1    
     46   .   .   1   1   14   14   CYS   N   N   .   .   1   1   14   14   CYS   CA   C   .   .   1   1   14   14   CYS   CB   C   .   .   1   1   14   14   CYS   SG   S   .   -90.0    -30.0    .   .   .   A   .   14   CYS   N   .   .   A   .   14   CYS   CA   .   .   A   .   14   CYS   CB   .   .   A   .   14   CYS   SG   .   .   .   14   .   N   .   .   .   .   .   14   .   CA   .   .   .   .   .   14   .   CB   .   .   .   .   .   14   .   SG   .   .   rr_6cei   1    
     47   .   .   1   1   15   15   CYS   N   N   .   .   1   1   15   15   CYS   CA   C   .   .   1   1   15   15   CYS   CB   C   .   .   1   1   15   15   CYS   SG   S   .   -90.0    -30.0    .   .   .   A   .   15   CYS   N   .   .   A   .   15   CYS   CA   .   .   A   .   15   CYS   CB   .   .   A   .   15   CYS   SG   .   .   .   15   .   N   .   .   .   .   .   15   .   CA   .   .   .   .   .   15   .   CB   .   .   .   .   .   15   .   SG   .   .   rr_6cei   1    
     48   .   .   1   1   17   17   SER   N   N   .   .   1   1   17   17   SER   CA   C   .   .   1   1   17   17   SER   CB   C   .   .   1   1   17   17   SER   OG   O   .   30.0     90.0     .   .   .   A   .   17   SER   N   .   .   A   .   17   SER   CA   .   .   A   .   17   SER   CB   .   .   A   .   17   SER   OG   .   .   .   17   .   N   .   .   .   .   .   17   .   CA   .   .   .   .   .   17   .   CB   .   .   .   .   .   17   .   OG   .   .   rr_6cei   1    
     49   .   .   1   1   18   18   LEU   N   N   .   .   1   1   18   18   LEU   CA   C   .   .   1   1   18   18   LEU   CB   C   .   .   1   1   18   18   LEU   CG   C   .   -90.0    -30.0    .   .   .   A   .   18   LEU   N   .   .   A   .   18   LEU   CA   .   .   A   .   18   LEU   CB   .   .   A   .   18   LEU   CG   .   .   .   18   .   N   .   .   .   .   .   18   .   CA   .   .   .   .   .   18   .   CB   .   .   .   .   .   18   .   CG   .   .   rr_6cei   1    
     50   .   .   1   1   19   19   CYS   N   N   .   .   1   1   19   19   CYS   CA   C   .   .   1   1   19   19   CYS   CB   C   .   .   1   1   19   19   CYS   SG   S   .   -90.0    -30.0    .   .   .   A   .   19   CYS   N   .   .   A   .   19   CYS   CA   .   .   A   .   19   CYS   CB   .   .   A   .   19   CYS   SG   .   .   .   19   .   N   .   .   .   .   .   19   .   CA   .   .   .   .   .   19   .   CB   .   .   .   .   .   19   .   SG   .   .   rr_6cei   1    
     51   .   .   1   1   20   20   CYS   N   N   .   .   1   1   20   20   CYS   CA   C   .   .   1   1   20   20   CYS   CB   C   .   .   1   1   20   20   CYS   SG   S   .   150.0    210.0    .   .   .   A   .   20   CYS   N   .   .   A   .   20   CYS   CA   .   .   A   .   20   CYS   CB   .   .   A   .   20   CYS   SG   .   .   .   20   .   N   .   .   .   .   .   20   .   CA   .   .   .   .   .   20   .   CB   .   .   .   .   .   20   .   SG   .   .   rr_6cei   1    
     52   .   .   1   1   24   24   CYS   N   N   .   .   1   1   24   24   CYS   CA   C   .   .   1   1   24   24   CYS   CB   C   .   .   1   1   24   24   CYS   SG   S   .   -90.0    -30.0    .   .   .   A   .   24   CYS   N   .   .   A   .   24   CYS   CA   .   .   A   .   24   CYS   CB   .   .   A   .   24   CYS   SG   .   .   .   24   .   N   .   .   .   .   .   24   .   CA   .   .   .   .   .   24   .   CB   .   .   .   .   .   24   .   SG   .   .   rr_6cei   1    
     53   .   .   1   1   26   26   LYS   N   N   .   .   1   1   26   26   LYS   CA   C   .   .   1   1   26   26   LYS   CB   C   .   .   1   1   26   26   LYS   CG   C   .   150.0    210.0    .   .   .   A   .   26   LYS   N   .   .   A   .   26   LYS   CA   .   .   A   .   26   LYS   CB   .   .   A   .   26   LYS   CG   .   .   .   26   .   N   .   .   .   .   .   26   .   CA   .   .   .   .   .   26   .   CB   .   .   .   .   .   26   .   CG   .   .   rr_6cei   1    
     54   .   .   1   1   31   31   CYS   N   N   .   .   1   1   31   31   CYS   CA   C   .   .   1   1   31   31   CYS   CB   C   .   .   1   1   31   31   CYS   SG   S   .   30.0     90.0     .   .   .   A   .   31   CYS   N   .   .   A   .   31   CYS   CA   .   .   A   .   31   CYS   CB   .   .   A   .   31   CYS   SG   .   .   .   31   .   N   .   .   .   .   .   31   .   CA   .   .   .   .   .   31   .   CB   .   .   .   .   .   31   .   SG   .   .   rr_6cei   1    
     55   .   .   1   1   32   32   LYS   N   N   .   .   1   1   32   32   LYS   CA   C   .   .   1   1   32   32   LYS   CB   C   .   .   1   1   32   32   LYS   CG   C   .   -90.0    -30.0    .   .   .   A   .   32   LYS   N   .   .   A   .   32   LYS   CA   .   .   A   .   32   LYS   CB   .   .   A   .   32   LYS   CG   .   .   .   32   .   N   .   .   .   .   .   32   .   CA   .   .   .   .   .   32   .   CB   .   .   .   .   .   32   .   CG   .   .   rr_6cei   1    

   stop_

   loop_
      _TA_constraint_parse_err.ID
      _TA_constraint_parse_err.Content
      _TA_constraint_parse_err.Begin_line
      _TA_constraint_parse_err.Begin_column
      _TA_constraint_parse_err.End_line
      _TA_constraint_parse_err.End_column
      _TA_constraint_parse_err.Entry_ID
      _TA_constraint_parse_err.Torsion_angle_constraint_list_ID

     1   '# Restraints file 1: restraints.tbl'   1   1   1   35   rr_6cei   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_6cei
   _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 12-FEB-18 6CEI *TITLE SOLUTION NMR STRUCTURE OF CONOTOXIN G117 FROM CONUS GEOGRAPHUS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: G117; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 46-77; *COMPND 5 SYNONYM: G117 VD SUPERFAMILY I3 PRECURSOR CONOPEPTIDE; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS GEOGRAPHUS; *SOURCE 4 ORGANISM_COMMON: GEOGRAPHY CONE; *SOURCE 5 ORGANISM_TAXID: 6491 *KEYWDS CONOTOXIN CONUS GEOGRAPHUS DISULFIDE-RICH PEPTIDE INHIBITOR CYSTINE *KEYWDS 2 KNOT, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.A.ARMSTRONG,K.J.ROSENGREN *REVDAT 1 07-MAR-18 6CEI 0'

save_
