data_wwPDB_remediated_restraints_file_for_PDB_entry_6k5t

# This wwPDB archive file contains, for PDB entry 6k5t:
#
# - 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.


save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            rr_6k5t
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 6k5t'
   _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 6k5t'
   _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 6k5t 'Master copy' rr_6k5t 

   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_6k5t
   _Assembly.ID                     1
   _Assembly.Name                   6k5t
   _Assembly.Number_of_components   2
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             0
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           'all free'
   _Assembly.Molecular_mass         10315.38092

   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 'Small ubiquitin related modifier 1'         1 $Small_ubiquitin_related_modifier_1         A . no . . . . . . rr_6k5t 1 
      2 '12 mer from Viral transcription factor IE2' 2 $12_mer_from_Viral_transcription_factor_IE2 B . no . . . . . . rr_6k5t 1 

   stop_

save_


save_Small_ubiquitin_related_modifier_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      Small_ubiquitin_related_modifier_1
   _Entity.Entry_ID                          rr_6k5t
   _Entity.ID                                1
   _Entity.Name                              Small_ubiquitin_related_modifier_1
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code      
;
YIKLKVIGQDSSEIHFKVKM
TTHLKKLKESYCQRQGVPMN
SLRFLFEGQRIADNHTPKEL
GMEEEDVIEVYQEQTGG
;
   _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                77
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'all free'
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    8954.1972

   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 . TYR . rr_6k5t 1 
       2 . ILE . rr_6k5t 1 
       3 . LYS . rr_6k5t 1 
       4 . LEU . rr_6k5t 1 
       5 . LYS . rr_6k5t 1 
       6 . VAL . rr_6k5t 1 
       7 . ILE . rr_6k5t 1 
       8 . GLY . rr_6k5t 1 
       9 . GLN . rr_6k5t 1 
      10 . ASP . rr_6k5t 1 
      11 . SER . rr_6k5t 1 
      12 . SER . rr_6k5t 1 
      13 . GLU . rr_6k5t 1 
      14 . ILE . rr_6k5t 1 
      15 . HIS . rr_6k5t 1 
      16 . PHE . rr_6k5t 1 
      17 . LYS . rr_6k5t 1 
      18 . VAL . rr_6k5t 1 
      19 . LYS . rr_6k5t 1 
      20 . MET . rr_6k5t 1 
      21 . THR . rr_6k5t 1 
      22 . THR . rr_6k5t 1 
      23 . HIS . rr_6k5t 1 
      24 . LEU . rr_6k5t 1 
      25 . LYS . rr_6k5t 1 
      26 . LYS . rr_6k5t 1 
      27 . LEU . rr_6k5t 1 
      28 . LYS . rr_6k5t 1 
      29 . GLU . rr_6k5t 1 
      30 . SER . rr_6k5t 1 
      31 . TYR . rr_6k5t 1 
      32 . CYS . rr_6k5t 1 
      33 . GLN . rr_6k5t 1 
      34 . ARG . rr_6k5t 1 
      35 . GLN . rr_6k5t 1 
      36 . GLY . rr_6k5t 1 
      37 . VAL . rr_6k5t 1 
      38 . PRO . rr_6k5t 1 
      39 . MET . rr_6k5t 1 
      40 . ASN . rr_6k5t 1 
      41 . SER . rr_6k5t 1 
      42 . LEU . rr_6k5t 1 
      43 . ARG . rr_6k5t 1 
      44 . PHE . rr_6k5t 1 
      45 . LEU . rr_6k5t 1 
      46 . PHE . rr_6k5t 1 
      47 . GLU . rr_6k5t 1 
      48 . GLY . rr_6k5t 1 
      49 . GLN . rr_6k5t 1 
      50 . ARG . rr_6k5t 1 
      51 . ILE . rr_6k5t 1 
      52 . ALA . rr_6k5t 1 
      53 . ASP . rr_6k5t 1 
      54 . ASN . rr_6k5t 1 
      55 . HIS . rr_6k5t 1 
      56 . THR . rr_6k5t 1 
      57 . PRO . rr_6k5t 1 
      58 . LYS . rr_6k5t 1 
      59 . GLU . rr_6k5t 1 
      60 . LEU . rr_6k5t 1 
      61 . GLY . rr_6k5t 1 
      62 . MET . rr_6k5t 1 
      63 . GLU . rr_6k5t 1 
      64 . GLU . rr_6k5t 1 
      65 . GLU . rr_6k5t 1 
      66 . ASP . rr_6k5t 1 
      67 . VAL . rr_6k5t 1 
      68 . ILE . rr_6k5t 1 
      69 . GLU . rr_6k5t 1 
      70 . VAL . rr_6k5t 1 
      71 . TYR . rr_6k5t 1 
      72 . GLN . rr_6k5t 1 
      73 . GLU . rr_6k5t 1 
      74 . GLN . rr_6k5t 1 
      75 . THR . rr_6k5t 1 
      76 . GLY . rr_6k5t 1 
      77 . GLY . rr_6k5t 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

      . TYR  1  1 rr_6k5t 1 
      . ILE  2  2 rr_6k5t 1 
      . LYS  3  3 rr_6k5t 1 
      . LEU  4  4 rr_6k5t 1 
      . LYS  5  5 rr_6k5t 1 
      . VAL  6  6 rr_6k5t 1 
      . ILE  7  7 rr_6k5t 1 
      . GLY  8  8 rr_6k5t 1 
      . GLN  9  9 rr_6k5t 1 
      . ASP 10 10 rr_6k5t 1 
      . SER 11 11 rr_6k5t 1 
      . SER 12 12 rr_6k5t 1 
      . GLU 13 13 rr_6k5t 1 
      . ILE 14 14 rr_6k5t 1 
      . HIS 15 15 rr_6k5t 1 
      . PHE 16 16 rr_6k5t 1 
      . LYS 17 17 rr_6k5t 1 
      . VAL 18 18 rr_6k5t 1 
      . LYS 19 19 rr_6k5t 1 
      . MET 20 20 rr_6k5t 1 
      . THR 21 21 rr_6k5t 1 
      . THR 22 22 rr_6k5t 1 
      . HIS 23 23 rr_6k5t 1 
      . LEU 24 24 rr_6k5t 1 
      . LYS 25 25 rr_6k5t 1 
      . LYS 26 26 rr_6k5t 1 
      . LEU 27 27 rr_6k5t 1 
      . LYS 28 28 rr_6k5t 1 
      . GLU 29 29 rr_6k5t 1 
      . SER 30 30 rr_6k5t 1 
      . TYR 31 31 rr_6k5t 1 
      . CYS 32 32 rr_6k5t 1 
      . GLN 33 33 rr_6k5t 1 
      . ARG 34 34 rr_6k5t 1 
      . GLN 35 35 rr_6k5t 1 
      . GLY 36 36 rr_6k5t 1 
      . VAL 37 37 rr_6k5t 1 
      . PRO 38 38 rr_6k5t 1 
      . MET 39 39 rr_6k5t 1 
      . ASN 40 40 rr_6k5t 1 
      . SER 41 41 rr_6k5t 1 
      . LEU 42 42 rr_6k5t 1 
      . ARG 43 43 rr_6k5t 1 
      . PHE 44 44 rr_6k5t 1 
      . LEU 45 45 rr_6k5t 1 
      . PHE 46 46 rr_6k5t 1 
      . GLU 47 47 rr_6k5t 1 
      . GLY 48 48 rr_6k5t 1 
      . GLN 49 49 rr_6k5t 1 
      . ARG 50 50 rr_6k5t 1 
      . ILE 51 51 rr_6k5t 1 
      . ALA 52 52 rr_6k5t 1 
      . ASP 53 53 rr_6k5t 1 
      . ASN 54 54 rr_6k5t 1 
      . HIS 55 55 rr_6k5t 1 
      . THR 56 56 rr_6k5t 1 
      . PRO 57 57 rr_6k5t 1 
      . LYS 58 58 rr_6k5t 1 
      . GLU 59 59 rr_6k5t 1 
      . LEU 60 60 rr_6k5t 1 
      . GLY 61 61 rr_6k5t 1 
      . MET 62 62 rr_6k5t 1 
      . GLU 63 63 rr_6k5t 1 
      . GLU 64 64 rr_6k5t 1 
      . GLU 65 65 rr_6k5t 1 
      . ASP 66 66 rr_6k5t 1 
      . VAL 67 67 rr_6k5t 1 
      . ILE 68 68 rr_6k5t 1 
      . GLU 69 69 rr_6k5t 1 
      . VAL 70 70 rr_6k5t 1 
      . TYR 71 71 rr_6k5t 1 
      . GLN 72 72 rr_6k5t 1 
      . GLU 73 73 rr_6k5t 1 
      . GLN 74 74 rr_6k5t 1 
      . THR 75 75 rr_6k5t 1 
      . GLY 76 76 rr_6k5t 1 
      . GLY 77 77 rr_6k5t 1 

   stop_

save_


save_12_mer_from_Viral_transcription_factor_IE2
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      12_mer_from_Viral_transcription_factor_IE2
   _Entity.Entry_ID                          rr_6k5t
   _Entity.ID                                2
   _Entity.Name                              12_mer_from_Viral_transcription_factor_IE2
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 B
   _Entity.Polymer_seq_one_letter_code       DTAGCIVIXDXE
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      yes
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                12
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'all free'
   _Entity.Parent_entity_ID                  2
   _Entity.Formula_weight                    1361.18372

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

       1 . ASP . rr_6k5t 2 
       2 . THR . rr_6k5t 2 
       3 . ALA . rr_6k5t 2 
       4 . GLY . rr_6k5t 2 
       5 . CYS . rr_6k5t 2 
       6 . ILE . rr_6k5t 2 
       7 . VAL . rr_6k5t 2 
       8 . ILE . rr_6k5t 2 
       9 . .   . rr_6k5t 2 
      10 . ASP . rr_6k5t 2 
      11 . .   . rr_6k5t 2 
      12 . GLU . rr_6k5t 2 

   stop_

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

      . ASP  1  1 rr_6k5t 2 
      . THR  2  2 rr_6k5t 2 
      . ALA  3  3 rr_6k5t 2 
      . GLY  4  4 rr_6k5t 2 
      . CYS  5  5 rr_6k5t 2 
      . ILE  6  6 rr_6k5t 2 
      . VAL  7  7 rr_6k5t 2 
      . ILE  8  8 rr_6k5t 2 
      . .    9  9 rr_6k5t 2 
      . ASP 10 10 rr_6k5t 2 
      . .   11 11 rr_6k5t 2 
      . GLU 12 12 rr_6k5t 2 

   stop_

save_


save_chem_comp_SEP
   _Chem_comp.Sf_category      chem_comp
   _Chem_comp.Sf_framecode     chem_comp_SEP
   _Chem_comp.Entry_ID         rr_6k5t
   _Chem_comp.ID               1
   _Chem_comp.Name             Sep
   _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 O5 P'
   _Chem_comp.Formula_weight   165.04206

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_6k5t
   _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_


save_constraint_statistics
   _Constraint_stat_list.Sf_framecode   constraint_statistics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_6k5t
   _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 6k5t.mr . . 'MR format' 1  comment               'Not applicable' 'Not applicable'  0 rr_6k5t 1 
      1 6k5t.mr . .  XPLOR/CNS  2  distance               NOE              simple          56 rr_6k5t 1 
      1 6k5t.mr . .  XPLOR/CNS  3 'dihedral angle'       'Not applicable' 'Not applicable' 20 rr_6k5t 1 
      1 6k5t.mr . . 'MR format' 4 'nomenclature mapping' 'Not applicable' 'Not applicable'  0 rr_6k5t 1 

   stop_

save_


save_CNS/XPLOR_distance_constraints_2
   _Gen_dist_constraint_list.Sf_category          general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode         CNS/XPLOR_distance_constraints_2
   _Gen_dist_constraint_list.Entry_ID             rr_6k5t
   _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_6k5t 1 

   stop_

   loop_
      _Gen_dist_constraint_parse_err.ID
      _Gen_dist_constraint_parse_err.Content
      _Gen_dist_constraint_parse_err.Begin_line
      _Gen_dist_constraint_parse_err.Begin_column
      _Gen_dist_constraint_parse_err.End_line
      _Gen_dist_constraint_parse_err.End_column
      _Gen_dist_constraint_parse_err.Entry_ID
      _Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID

      1 '# Restraints file 1: xplor-Intnoes.list' 1 1 1 39 rr_6k5t 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) 'A.32.HA' (nmrStar names) not linked"                                rr_6k5t 1 
       2 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.32.HA' (nmrStar names),'B.196.HB2' (nmrStar names) not linked"    rr_6k5t 1 
       3 2  3 1 "Not handling restraint 3, item 1, resonance(s) 'A.33.HA' (nmrStar names),'B.196.HB1' (nmrStar names) not linked"    rr_6k5t 1 
       4 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.33.HA' (nmrStar names) not linked"                                rr_6k5t 1 
       5 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.33.HA' (nmrStar names) not linked"                                rr_6k5t 1 
       6 2  6 1 "Not handling restraint 6, item 1, resonance(s) 'A.34.HA' (nmrStar names) not linked"                                rr_6k5t 1 
       7 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.34.HA' (nmrStar names),'B.198.HA' (nmrStar names) not linked"     rr_6k5t 1 
       8 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.34.HA' (nmrStar names) not linked"                                rr_6k5t 1 
       9 2  9 1 "Not handling restraint 9, item 1, resonance(s) 'A.34.HA' (nmrStar names) not linked"                                rr_6k5t 1 
      10 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.35.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      11 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.35.HB1' (nmrStar names) not linked"                              rr_6k5t 1 
      12 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.36.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      13 2 13 1 "Not handling restraint 13, item 1, resonance(s) 'A.36.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      14 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.36.HB2' (nmrStar names) not linked"                              rr_6k5t 1 
      15 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.36.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      16 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.36.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      17 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.36.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      18 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.36.HE1' (nmrStar names) not linked"                              rr_6k5t 1 
      19 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.36.HE1' (nmrStar names) not linked"                              rr_6k5t 1 
      20 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.37.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      21 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.37.HB1' (nmrStar names) not linked"                              rr_6k5t 1 
      22 2 22 1 "Not handling restraint 22, item 1, resonance(s) 'A.37.HB2' (nmrStar names) not linked"                              rr_6k5t 1 
      23 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.37.HB1' (nmrStar names) not linked"                              rr_6k5t 1 
      24 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.37.HB2' (nmrStar names) not linked"                              rr_6k5t 1 
      25 2 25 1 "Not handling restraint 25, item 1, resonance(s) 'A.37.HG1' (nmrStar names) not linked"                              rr_6k5t 1 
      26 2 26 1 "Not handling restraint 26, item 1, resonance(s) 'A.37.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      27 2 27 1 "Not handling restraint 27, item 1, resonance(s) 'A.38.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      28 2 28 1 "Not handling restraint 28, item 1, resonance(s) 'A.38.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      29 2 29 1 "Not handling restraint 29, item 1, resonance(s) 'A.38.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      30 2 30 1 "Not handling restraint 30, item 1, resonance(s) 'A.42.HA' (nmrStar names) not linked"                               rr_6k5t 1 
      31 2 31 1 "Not handling restraint 31, item 1, resonance(s) 'A.42.HA' (nmrStar names),'B.205.HN' (nmrStar names) not linked"    rr_6k5t 1 
      32 2 32 1 "Not handling restraint 32, item 1, resonance(s) 'A.42.HA' (nmrStar names),'B.205.HB2' (nmrStar names) not linked"   rr_6k5t 1 
      33 2 33 1 "Not handling restraint 33, item 1, resonance(s) 'A.42.HB' (nmrStar names) not linked"                               rr_6k5t 1 
      34 2 34 1 "Not handling restraint 34, item 1, resonance(s) 'B.205.HN' (nmrStar names),'A.42.HB' (nmrStar names) not linked"    rr_6k5t 1 
      35 2 35 1 "Not handling restraint 35, item 1, resonance(s) 'A.42.HG1' (nmrStar names) not linked"                              rr_6k5t 1 
      36 2 36 1 "Not handling restraint 36, item 1, resonance(s) 'B.205.HB2' (nmrStar names),'A.42.HG21' (nmrStar names) not linked" rr_6k5t 1 
      37 2 37 1 "Not handling restraint 37, item 1, resonance(s) 'A.43.HE1' (nmrStar names),'B.205.HB1' (nmrStar names) not linked"  rr_6k5t 1 
      38 2 38 1 "Not handling restraint 38, item 1, resonance(s) 'B.205.HB1' (nmrStar names),'A.43.HD2' (nmrStar names) not linked"  rr_6k5t 1 
      39 2 39 1 "Not handling restraint 39, item 1, resonance(s) 'A.43.HD2' (nmrStar names) not linked"                              rr_6k5t 1 
      40 2 40 1 "Not handling restraint 40, item 1, resonance(s) 'A.46.HB1' (nmrStar names) not linked"                              rr_6k5t 1 
      41 2 41 1 "Not handling restraint 41, item 1, resonance(s) 'A.46.HG1' (nmrStar names) not linked"                              rr_6k5t 1 
      42 2 42 1 "Not handling restraint 42, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      43 2 43 1 "Not handling restraint 43, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      44 2 44 1 "Not handling restraint 44, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      45 2 45 1 "Not handling restraint 45, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      46 2 46 1 "Not handling restraint 46, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      47 2 47 1 "Not handling restraint 47, item 1, resonance(s) 'A.46.HD1' (nmrStar names) not linked"                              rr_6k5t 1 
      48 2 48 1 "Not handling restraint 48, item 1, resonance(s) 'A.46.HD1' (nmrStar names),'B.203.HA' (nmrStar names) not linked"   rr_6k5t 1 
      49 2 49 1 "Not handling restraint 49, item 1, resonance(s) 'A.46.HD1' (nmrStar names),'B.203.HB1' (nmrStar names) not linked"  rr_6k5t 1 
      50 2 50 1 "Not handling restraint 50, item 1, resonance(s) 'A.46.HE1' (nmrStar names) not linked"                              rr_6k5t 1 
      51 2 51 1 "Not handling restraint 51, item 1, resonance(s) 'A.47.HG' (nmrStar names) not linked"                               rr_6k5t 1 
      52 2 52 1 "Not handling restraint 52, item 1, resonance(s) 'A.47.HD11' (nmrStar names) not linked"                             rr_6k5t 1 
      53 2 53 1 "Not handling restraint 53, item 1, resonance(s) 'A.47.HD11' (nmrStar names) not linked"                             rr_6k5t 1 
      54 2 54 1 "Not handling restraint 54, item 1, resonance(s) 'A.54.HG2' (nmrStar names) not linked"                              rr_6k5t 1 
      55 2 55 1 "Not handling restraint 55, item 1, resonance(s) 'A.54.HG2' (nmrStar names) not linked"                              rr_6k5t 1 
      56 2 56 1 "Not handling restraint 56, item 1, resonance(s) 'A.54.HD1' (nmrStar names) not linked"                              rr_6k5t 1 

   stop_

save_


save_CNS/XPLOR_dihedral_3
   _Torsion_angle_constraint_list.Sf_category          torsion_angle_constraints
   _Torsion_angle_constraint_list.Sf_framecode         CNS/XPLOR_dihedral_3
   _Torsion_angle_constraint_list.Entry_ID             rr_6k5t
   _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             3

   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_6k5t 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 . . 2 2 1 1 ASP C C . . 2 2 2 2 THR N  N . . 2 2 2 2 THR CA C . . 2 2 2 2 THR C C . -120.0 -120.0 . . . B . 195 ASP C . . B . 196 THR N  . . B . 196 THR CA . . B . 196 THR C . B . 195 . C . . . B . 196 . N  . . . B . 196 . CA . . . B . 196 . C . . rr_6k5t 1 
       2 . . 2 2 2 2 THR C C . . 2 2 3 3 ALA N  N . . 2 2 3 3 ALA CA C . . 2 2 3 3 ALA C C . -120.0 -120.0 . . . B . 196 THR C . . B . 197 ALA N  . . B . 197 ALA CA . . B . 197 ALA C . B . 196 . C . . . B . 197 . N  . . . B . 197 . CA . . . B . 197 . C . . rr_6k5t 1 
       3 . . 2 2 3 3 ALA C C . . 2 2 4 4 GLY N  N . . 2 2 4 4 GLY CA C . . 2 2 4 4 GLY C C . -120.0 -120.0 . . . B . 197 ALA C . . B . 198 GLY N  . . B . 198 GLY CA . . B . 198 GLY C . B . 197 . C . . . B . 198 . N  . . . B . 198 . CA . . . B . 198 . C . . rr_6k5t 1 
       4 . . 2 2 4 4 GLY C C . . 2 2 5 5 CYS N  N . . 2 2 5 5 CYS CA C . . 2 2 5 5 CYS C C . -120.0 -120.0 . . . B . 198 GLY C . . B . 199 CYS N  . . B . 199 CYS CA . . B . 199 CYS C . B . 198 . C . . . B . 199 . N  . . . B . 199 . CA . . . B . 199 . C . . rr_6k5t 1 
       5 . . 2 2 5 5 CYS C C . . 2 2 6 6 ILE N  N . . 2 2 6 6 ILE CA C . . 2 2 6 6 ILE C C . -120.0 -120.0 . . . B . 199 CYS C . . B . 200 ILE N  . . B . 200 ILE CA . . B . 200 ILE C . B . 199 . C . . . B . 200 . N  . . . B . 200 . CA . . . B . 200 . C . . rr_6k5t 1 
       6 . . 2 2 6 6 ILE C C . . 2 2 7 7 VAL N  N . . 2 2 7 7 VAL CA C . . 2 2 7 7 VAL C C . -120.0 -120.0 . . . B . 200 ILE C . . B . 201 VAL N  . . B . 201 VAL CA . . B . 201 VAL C . B . 200 . C . . . B . 201 . N  . . . B . 201 . CA . . . B . 201 . C . . rr_6k5t 1 
       7 . . 2 2 7 7 VAL C C . . 2 2 8 8 ILE N  N . . 2 2 8 8 ILE CA C . . 2 2 8 8 ILE C C . -120.0 -120.0 . . . B . 201 VAL C . . B . 202 ILE N  . . B . 202 ILE CA . . B . 202 ILE C . B . 201 . C . . . B . 202 . N  . . . B . 202 . CA . . . B . 202 . C . . rr_6k5t 1 
       8 . . 2 2 2 2 THR N N . . 2 2 2 2 THR CA C . . 2 2 2 2 THR C  C . . 2 2 3 3 ALA N N .  130.0  130.0 . . . B . 196 THR N . . B . 196 THR CA . . B . 196 THR C  . . B . 197 ALA N . B . 196 . N . . . B . 196 . CA . . . B . 196 . C  . . . B . 197 . N . . rr_6k5t 1 
       9 . . 2 2 3 3 ALA N N . . 2 2 3 3 ALA CA C . . 2 2 3 3 ALA C  C . . 2 2 4 4 GLY N N .  130.0  130.0 . . . B . 197 ALA N . . B . 197 ALA CA . . B . 197 ALA C  . . B . 198 GLY N . B . 197 . N . . . B . 197 . CA . . . B . 197 . C  . . . B . 198 . N . . rr_6k5t 1 
      10 . . 2 2 4 4 GLY N N . . 2 2 4 4 GLY CA C . . 2 2 4 4 GLY C  C . . 2 2 5 5 CYS N N .  130.0  130.0 . . . B . 198 GLY N . . B . 198 GLY CA . . B . 198 GLY C  . . B . 199 CYS N . B . 198 . N . . . B . 198 . CA . . . B . 198 . C  . . . B . 199 . N . . rr_6k5t 1 
      11 . . 2 2 5 5 CYS N N . . 2 2 5 5 CYS CA C . . 2 2 5 5 CYS C  C . . 2 2 6 6 ILE N N .  130.0  130.0 . . . B . 199 CYS N . . B . 199 CYS CA . . B . 199 CYS C  . . B . 200 ILE N . B . 199 . N . . . B . 199 . CA . . . B . 199 . C  . . . B . 200 . N . . rr_6k5t 1 
      12 . . 2 2 6 6 ILE N N . . 2 2 6 6 ILE CA C . . 2 2 6 6 ILE C  C . . 2 2 7 7 VAL N N .  130.0  130.0 . . . B . 200 ILE N . . B . 200 ILE CA . . B . 200 ILE C  . . B . 201 VAL N . B . 200 . N . . . B . 200 . CA . . . B . 200 . C  . . . B . 201 . N . . rr_6k5t 1 
      13 . . 2 2 7 7 VAL N N . . 2 2 7 7 VAL CA C . . 2 2 7 7 VAL C  C . . 2 2 8 8 ILE N N .  130.0  130.0 . . . B . 201 VAL N . . B . 201 VAL CA . . B . 201 VAL C  . . B . 202 ILE N . B . 201 . N . . . B . 201 . CA . . . B . 201 . C  . . . B . 202 . N . . rr_6k5t 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 2: dihedrals.tbl' 1 1 1 34 rr_6k5t 1 

   stop_

   loop_
      _TA_constraint_conv_err.ID
      _TA_constraint_conv_err.Parse_file_ID
      _TA_constraint_conv_err.Parse_file_constraint_ID
      _TA_constraint_conv_err.Conv_error_type
      _TA_constraint_conv_err.Conv_error_note
      _TA_constraint_conv_err.Entry_ID
      _TA_constraint_conv_err.Torsion_angle_constraint_list_ID

      1 3  8 1 "Not handling restraint 8, resonance(s) 'B.203.N' (nmrStar names),'B.203.CA' (nmrStar names),'B.203.C' (nmrStar names) not linked"  rr_6k5t 1 
      2 3  9 1 "Not handling restraint 9, resonance(s) 'B.203.C' (nmrStar names) not linked"                                                       rr_6k5t 1 
      3 3 10 1 "Not handling restraint 10, resonance(s) 'B.205.N' (nmrStar names),'B.205.CA' (nmrStar names),'B.205.C' (nmrStar names) not linked" rr_6k5t 1 
      4 3 17 1 "Not handling restraint 17, resonance(s) 'B.203.N' (nmrStar names) not linked"                                                      rr_6k5t 1 
      5 3 18 1 "Not handling restraint 18, resonance(s) 'B.203.N' (nmrStar names),'B.203.CA' (nmrStar names),'B.203.C' (nmrStar names) not linked" rr_6k5t 1 
      6 3 19 1 "Not handling restraint 19, resonance(s) 'B.205.N' (nmrStar names) not linked"                                                      rr_6k5t 1 
      7 3 20 1 "Not handling restraint 20, resonance(s) 'B.205.N' (nmrStar names),'B.205.CA' (nmrStar names),'B.205.C' (nmrStar names) not linked" rr_6k5t 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_6k5t
   _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 PROTEIN BINDING/TRANSCRIPTION 31-MAY-19 6K5T *TITLE COMPLEX OF SUMO1 AND PHOSPHORYLATED HCMV PROTEIN IE2 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SMALL UBIQUITIN-RELATED MODIFIER 1; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: SUMO-1,GAP-MODIFYING PROTEIN 1,GMP1,SMT3 HOMOLOG 3,SENTRIN, *COMPND 5 UBIQUITIN-HOMOLOGY DOMAIN PROTEIN PIC1,UBIQUITIN-LIKE PROTEIN SMT3C, *COMPND 6 SMT3C,UBIQUITIN-LIKE PROTEIN UBL1; *COMPND 7 ENGINEERED: YES; *COMPND 8 MOL_ID: 2; *COMPND 9 MOLECULE: 12-MER FROM VIRAL TRANSCRIPTION FACTOR IE2; *COMPND 10 CHAIN: B; *COMPND 11 SYNONYM: IE2,PROTEIN UL122; *COMPND 12 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 ORGANISM_TAXID: 9606; *SOURCE 5 GENE: SUMO1, SMT3C, SMT3H3, UBL1, OK/SW-CL.43; *SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; *SOURCE 8 MOL_ID: 2; *SOURCE 9 SYNTHETIC: YES; *SOURCE 10 ORGANISM_SCIENTIFIC: HUMAN CYTOMEGALOVIRUS (STRAIN AD169); *SOURCE 11 ORGANISM_COMMON: HHV-5; *SOURCE 12 ORGANISM_TAXID: 10360 *KEYWDS COMPLEX, VIRAL PROTEIN, PROTEIN BINDING-TRANSCRIPTION COMPLEX *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR V.TRIPATHI,K.S.CHATTERJEE *REVDAT 1 07-AUG-19 6K5T 0'

save_

