data_wwPDB_remediated_restraints_file_for_PDB_entry_2mbu

# This wwPDB archive file contains, for PDB entry 2mbu:
#
# - 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_2mbu
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 2mbu"
   _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 2mbu"
   _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 2mbu "Master copy" rr_2mbu 

   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_2mbu
   _Assembly.ID                     1
   _Assembly.Name                   2mbu
   _Assembly.Number_of_components   2
   _Assembly.Organic_ligands        1
   _Assembly.Metal_ions             0
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           "all free"
   _Assembly.Molecular_mass         21344.5034

   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 "Thiol disulfide interchange protein DsbA"           1 $Thiol_disulfide_interchange_protein_DsbA              A . no . . . . . . rr_2mbu 1 
      2 "3 2 METHYLBENZYL SULFANYL 4H 1 2 4 TRIAZOL 4 AMINE" 2 $3___2_METHYLBENZYL_SULFANYL__4H_1_2_4_TRIAZOL_4_AMINE B . no . . . . . . rr_2mbu 1 

   stop_

save_


save_Thiol_disulfide_interchange_protein_DsbA
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      Thiol_disulfide_interchange_protein_DsbA
   _Entity.Entry_ID                          rr_2mbu
   _Entity.ID                                1
   _Entity.Name                              Thiol_disulfide_interchange_protein_DsbA
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code      
;
GDDYTAGKEYVELSSPVPVS
QPGKIEVVELFWYGCPHCYA
FEPTIVPWSEKLPADVHFVR
LPALFGGIWNVHGQMFLTLE
SMGVEHDVHNAVFEAIHKEH
KKLATPEEMADFLAGKGVDK
EKFLSTYNSFAIKGQMEKAK
KLAMAYQVTGVPTMVVNGKY
RFDIGSAGGPEETLKLADYL
IEKERAAAKK
;
   _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                190
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "all free"
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    21124.2118

   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 . GLY . rr_2mbu 1 
        2 . ASP . rr_2mbu 1 
        3 . ASP . rr_2mbu 1 
        4 . TYR . rr_2mbu 1 
        5 . THR . rr_2mbu 1 
        6 . ALA . rr_2mbu 1 
        7 . GLY . rr_2mbu 1 
        8 . LYS . rr_2mbu 1 
        9 . GLU . rr_2mbu 1 
       10 . TYR . rr_2mbu 1 
       11 . VAL . rr_2mbu 1 
       12 . GLU . rr_2mbu 1 
       13 . LEU . rr_2mbu 1 
       14 . SER . rr_2mbu 1 
       15 . SER . rr_2mbu 1 
       16 . PRO . rr_2mbu 1 
       17 . VAL . rr_2mbu 1 
       18 . PRO . rr_2mbu 1 
       19 . VAL . rr_2mbu 1 
       20 . SER . rr_2mbu 1 
       21 . GLN . rr_2mbu 1 
       22 . PRO . rr_2mbu 1 
       23 . GLY . rr_2mbu 1 
       24 . LYS . rr_2mbu 1 
       25 . ILE . rr_2mbu 1 
       26 . GLU . rr_2mbu 1 
       27 . VAL . rr_2mbu 1 
       28 . VAL . rr_2mbu 1 
       29 . GLU . rr_2mbu 1 
       30 . LEU . rr_2mbu 1 
       31 . PHE . rr_2mbu 1 
       32 . TRP . rr_2mbu 1 
       33 . TYR . rr_2mbu 1 
       34 . GLY . rr_2mbu 1 
       35 . CYS . rr_2mbu 1 
       36 . PRO . rr_2mbu 1 
       37 . HIS . rr_2mbu 1 
       38 . CYS . rr_2mbu 1 
       39 . TYR . rr_2mbu 1 
       40 . ALA . rr_2mbu 1 
       41 . PHE . rr_2mbu 1 
       42 . GLU . rr_2mbu 1 
       43 . PRO . rr_2mbu 1 
       44 . THR . rr_2mbu 1 
       45 . ILE . rr_2mbu 1 
       46 . VAL . rr_2mbu 1 
       47 . PRO . rr_2mbu 1 
       48 . TRP . rr_2mbu 1 
       49 . SER . rr_2mbu 1 
       50 . GLU . rr_2mbu 1 
       51 . LYS . rr_2mbu 1 
       52 . LEU . rr_2mbu 1 
       53 . PRO . rr_2mbu 1 
       54 . ALA . rr_2mbu 1 
       55 . ASP . rr_2mbu 1 
       56 . VAL . rr_2mbu 1 
       57 . HIS . rr_2mbu 1 
       58 . PHE . rr_2mbu 1 
       59 . VAL . rr_2mbu 1 
       60 . ARG . rr_2mbu 1 
       61 . LEU . rr_2mbu 1 
       62 . PRO . rr_2mbu 1 
       63 . ALA . rr_2mbu 1 
       64 . LEU . rr_2mbu 1 
       65 . PHE . rr_2mbu 1 
       66 . GLY . rr_2mbu 1 
       67 . GLY . rr_2mbu 1 
       68 . ILE . rr_2mbu 1 
       69 . TRP . rr_2mbu 1 
       70 . ASN . rr_2mbu 1 
       71 . VAL . rr_2mbu 1 
       72 . HIS . rr_2mbu 1 
       73 . GLY . rr_2mbu 1 
       74 . GLN . rr_2mbu 1 
       75 . MET . rr_2mbu 1 
       76 . PHE . rr_2mbu 1 
       77 . LEU . rr_2mbu 1 
       78 . THR . rr_2mbu 1 
       79 . LEU . rr_2mbu 1 
       80 . GLU . rr_2mbu 1 
       81 . SER . rr_2mbu 1 
       82 . MET . rr_2mbu 1 
       83 . GLY . rr_2mbu 1 
       84 . VAL . rr_2mbu 1 
       85 . GLU . rr_2mbu 1 
       86 . HIS . rr_2mbu 1 
       87 . ASP . rr_2mbu 1 
       88 . VAL . rr_2mbu 1 
       89 . HIS . rr_2mbu 1 
       90 . ASN . rr_2mbu 1 
       91 . ALA . rr_2mbu 1 
       92 . VAL . rr_2mbu 1 
       93 . PHE . rr_2mbu 1 
       94 . GLU . rr_2mbu 1 
       95 . ALA . rr_2mbu 1 
       96 . ILE . rr_2mbu 1 
       97 . HIS . rr_2mbu 1 
       98 . LYS . rr_2mbu 1 
       99 . GLU . rr_2mbu 1 
      100 . HIS . rr_2mbu 1 
      101 . LYS . rr_2mbu 1 
      102 . LYS . rr_2mbu 1 
      103 . LEU . rr_2mbu 1 
      104 . ALA . rr_2mbu 1 
      105 . THR . rr_2mbu 1 
      106 . PRO . rr_2mbu 1 
      107 . GLU . rr_2mbu 1 
      108 . GLU . rr_2mbu 1 
      109 . MET . rr_2mbu 1 
      110 . ALA . rr_2mbu 1 
      111 . ASP . rr_2mbu 1 
      112 . PHE . rr_2mbu 1 
      113 . LEU . rr_2mbu 1 
      114 . ALA . rr_2mbu 1 
      115 . GLY . rr_2mbu 1 
      116 . LYS . rr_2mbu 1 
      117 . GLY . rr_2mbu 1 
      118 . VAL . rr_2mbu 1 
      119 . ASP . rr_2mbu 1 
      120 . LYS . rr_2mbu 1 
      121 . GLU . rr_2mbu 1 
      122 . LYS . rr_2mbu 1 
      123 . PHE . rr_2mbu 1 
      124 . LEU . rr_2mbu 1 
      125 . SER . rr_2mbu 1 
      126 . THR . rr_2mbu 1 
      127 . TYR . rr_2mbu 1 
      128 . ASN . rr_2mbu 1 
      129 . SER . rr_2mbu 1 
      130 . PHE . rr_2mbu 1 
      131 . ALA . rr_2mbu 1 
      132 . ILE . rr_2mbu 1 
      133 . LYS . rr_2mbu 1 
      134 . GLY . rr_2mbu 1 
      135 . GLN . rr_2mbu 1 
      136 . MET . rr_2mbu 1 
      137 . GLU . rr_2mbu 1 
      138 . LYS . rr_2mbu 1 
      139 . ALA . rr_2mbu 1 
      140 . LYS . rr_2mbu 1 
      141 . LYS . rr_2mbu 1 
      142 . LEU . rr_2mbu 1 
      143 . ALA . rr_2mbu 1 
      144 . MET . rr_2mbu 1 
      145 . ALA . rr_2mbu 1 
      146 . TYR . rr_2mbu 1 
      147 . GLN . rr_2mbu 1 
      148 . VAL . rr_2mbu 1 
      149 . THR . rr_2mbu 1 
      150 . GLY . rr_2mbu 1 
      151 . VAL . rr_2mbu 1 
      152 . PRO . rr_2mbu 1 
      153 . THR . rr_2mbu 1 
      154 . MET . rr_2mbu 1 
      155 . VAL . rr_2mbu 1 
      156 . VAL . rr_2mbu 1 
      157 . ASN . rr_2mbu 1 
      158 . GLY . rr_2mbu 1 
      159 . LYS . rr_2mbu 1 
      160 . TYR . rr_2mbu 1 
      161 . ARG . rr_2mbu 1 
      162 . PHE . rr_2mbu 1 
      163 . ASP . rr_2mbu 1 
      164 . ILE . rr_2mbu 1 
      165 . GLY . rr_2mbu 1 
      166 . SER . rr_2mbu 1 
      167 . ALA . rr_2mbu 1 
      168 . GLY . rr_2mbu 1 
      169 . GLY . rr_2mbu 1 
      170 . PRO . rr_2mbu 1 
      171 . GLU . rr_2mbu 1 
      172 . GLU . rr_2mbu 1 
      173 . THR . rr_2mbu 1 
      174 . LEU . rr_2mbu 1 
      175 . LYS . rr_2mbu 1 
      176 . LEU . rr_2mbu 1 
      177 . ALA . rr_2mbu 1 
      178 . ASP . rr_2mbu 1 
      179 . TYR . rr_2mbu 1 
      180 . LEU . rr_2mbu 1 
      181 . ILE . rr_2mbu 1 
      182 . GLU . rr_2mbu 1 
      183 . LYS . rr_2mbu 1 
      184 . GLU . rr_2mbu 1 
      185 . ARG . rr_2mbu 1 
      186 . ALA . rr_2mbu 1 
      187 . ALA . rr_2mbu 1 
      188 . ALA . rr_2mbu 1 
      189 . LYS . rr_2mbu 1 
      190 . LYS . rr_2mbu 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

      . GLY   1   1 rr_2mbu 1 
      . ASP   2   2 rr_2mbu 1 
      . ASP   3   3 rr_2mbu 1 
      . TYR   4   4 rr_2mbu 1 
      . THR   5   5 rr_2mbu 1 
      . ALA   6   6 rr_2mbu 1 
      . GLY   7   7 rr_2mbu 1 
      . LYS   8   8 rr_2mbu 1 
      . GLU   9   9 rr_2mbu 1 
      . TYR  10  10 rr_2mbu 1 
      . VAL  11  11 rr_2mbu 1 
      . GLU  12  12 rr_2mbu 1 
      . LEU  13  13 rr_2mbu 1 
      . SER  14  14 rr_2mbu 1 
      . SER  15  15 rr_2mbu 1 
      . PRO  16  16 rr_2mbu 1 
      . VAL  17  17 rr_2mbu 1 
      . PRO  18  18 rr_2mbu 1 
      . VAL  19  19 rr_2mbu 1 
      . SER  20  20 rr_2mbu 1 
      . GLN  21  21 rr_2mbu 1 
      . PRO  22  22 rr_2mbu 1 
      . GLY  23  23 rr_2mbu 1 
      . LYS  24  24 rr_2mbu 1 
      . ILE  25  25 rr_2mbu 1 
      . GLU  26  26 rr_2mbu 1 
      . VAL  27  27 rr_2mbu 1 
      . VAL  28  28 rr_2mbu 1 
      . GLU  29  29 rr_2mbu 1 
      . LEU  30  30 rr_2mbu 1 
      . PHE  31  31 rr_2mbu 1 
      . TRP  32  32 rr_2mbu 1 
      . TYR  33  33 rr_2mbu 1 
      . GLY  34  34 rr_2mbu 1 
      . CYS  35  35 rr_2mbu 1 
      . PRO  36  36 rr_2mbu 1 
      . HIS  37  37 rr_2mbu 1 
      . CYS  38  38 rr_2mbu 1 
      . TYR  39  39 rr_2mbu 1 
      . ALA  40  40 rr_2mbu 1 
      . PHE  41  41 rr_2mbu 1 
      . GLU  42  42 rr_2mbu 1 
      . PRO  43  43 rr_2mbu 1 
      . THR  44  44 rr_2mbu 1 
      . ILE  45  45 rr_2mbu 1 
      . VAL  46  46 rr_2mbu 1 
      . PRO  47  47 rr_2mbu 1 
      . TRP  48  48 rr_2mbu 1 
      . SER  49  49 rr_2mbu 1 
      . GLU  50  50 rr_2mbu 1 
      . LYS  51  51 rr_2mbu 1 
      . LEU  52  52 rr_2mbu 1 
      . PRO  53  53 rr_2mbu 1 
      . ALA  54  54 rr_2mbu 1 
      . ASP  55  55 rr_2mbu 1 
      . VAL  56  56 rr_2mbu 1 
      . HIS  57  57 rr_2mbu 1 
      . PHE  58  58 rr_2mbu 1 
      . VAL  59  59 rr_2mbu 1 
      . ARG  60  60 rr_2mbu 1 
      . LEU  61  61 rr_2mbu 1 
      . PRO  62  62 rr_2mbu 1 
      . ALA  63  63 rr_2mbu 1 
      . LEU  64  64 rr_2mbu 1 
      . PHE  65  65 rr_2mbu 1 
      . GLY  66  66 rr_2mbu 1 
      . GLY  67  67 rr_2mbu 1 
      . ILE  68  68 rr_2mbu 1 
      . TRP  69  69 rr_2mbu 1 
      . ASN  70  70 rr_2mbu 1 
      . VAL  71  71 rr_2mbu 1 
      . HIS  72  72 rr_2mbu 1 
      . GLY  73  73 rr_2mbu 1 
      . GLN  74  74 rr_2mbu 1 
      . MET  75  75 rr_2mbu 1 
      . PHE  76  76 rr_2mbu 1 
      . LEU  77  77 rr_2mbu 1 
      . THR  78  78 rr_2mbu 1 
      . LEU  79  79 rr_2mbu 1 
      . GLU  80  80 rr_2mbu 1 
      . SER  81  81 rr_2mbu 1 
      . MET  82  82 rr_2mbu 1 
      . GLY  83  83 rr_2mbu 1 
      . VAL  84  84 rr_2mbu 1 
      . GLU  85  85 rr_2mbu 1 
      . HIS  86  86 rr_2mbu 1 
      . ASP  87  87 rr_2mbu 1 
      . VAL  88  88 rr_2mbu 1 
      . HIS  89  89 rr_2mbu 1 
      . ASN  90  90 rr_2mbu 1 
      . ALA  91  91 rr_2mbu 1 
      . VAL  92  92 rr_2mbu 1 
      . PHE  93  93 rr_2mbu 1 
      . GLU  94  94 rr_2mbu 1 
      . ALA  95  95 rr_2mbu 1 
      . ILE  96  96 rr_2mbu 1 
      . HIS  97  97 rr_2mbu 1 
      . LYS  98  98 rr_2mbu 1 
      . GLU  99  99 rr_2mbu 1 
      . HIS 100 100 rr_2mbu 1 
      . LYS 101 101 rr_2mbu 1 
      . LYS 102 102 rr_2mbu 1 
      . LEU 103 103 rr_2mbu 1 
      . ALA 104 104 rr_2mbu 1 
      . THR 105 105 rr_2mbu 1 
      . PRO 106 106 rr_2mbu 1 
      . GLU 107 107 rr_2mbu 1 
      . GLU 108 108 rr_2mbu 1 
      . MET 109 109 rr_2mbu 1 
      . ALA 110 110 rr_2mbu 1 
      . ASP 111 111 rr_2mbu 1 
      . PHE 112 112 rr_2mbu 1 
      . LEU 113 113 rr_2mbu 1 
      . ALA 114 114 rr_2mbu 1 
      . GLY 115 115 rr_2mbu 1 
      . LYS 116 116 rr_2mbu 1 
      . GLY 117 117 rr_2mbu 1 
      . VAL 118 118 rr_2mbu 1 
      . ASP 119 119 rr_2mbu 1 
      . LYS 120 120 rr_2mbu 1 
      . GLU 121 121 rr_2mbu 1 
      . LYS 122 122 rr_2mbu 1 
      . PHE 123 123 rr_2mbu 1 
      . LEU 124 124 rr_2mbu 1 
      . SER 125 125 rr_2mbu 1 
      . THR 126 126 rr_2mbu 1 
      . TYR 127 127 rr_2mbu 1 
      . ASN 128 128 rr_2mbu 1 
      . SER 129 129 rr_2mbu 1 
      . PHE 130 130 rr_2mbu 1 
      . ALA 131 131 rr_2mbu 1 
      . ILE 132 132 rr_2mbu 1 
      . LYS 133 133 rr_2mbu 1 
      . GLY 134 134 rr_2mbu 1 
      . GLN 135 135 rr_2mbu 1 
      . MET 136 136 rr_2mbu 1 
      . GLU 137 137 rr_2mbu 1 
      . LYS 138 138 rr_2mbu 1 
      . ALA 139 139 rr_2mbu 1 
      . LYS 140 140 rr_2mbu 1 
      . LYS 141 141 rr_2mbu 1 
      . LEU 142 142 rr_2mbu 1 
      . ALA 143 143 rr_2mbu 1 
      . MET 144 144 rr_2mbu 1 
      . ALA 145 145 rr_2mbu 1 
      . TYR 146 146 rr_2mbu 1 
      . GLN 147 147 rr_2mbu 1 
      . VAL 148 148 rr_2mbu 1 
      . THR 149 149 rr_2mbu 1 
      . GLY 150 150 rr_2mbu 1 
      . VAL 151 151 rr_2mbu 1 
      . PRO 152 152 rr_2mbu 1 
      . THR 153 153 rr_2mbu 1 
      . MET 154 154 rr_2mbu 1 
      . VAL 155 155 rr_2mbu 1 
      . VAL 156 156 rr_2mbu 1 
      . ASN 157 157 rr_2mbu 1 
      . GLY 158 158 rr_2mbu 1 
      . LYS 159 159 rr_2mbu 1 
      . TYR 160 160 rr_2mbu 1 
      . ARG 161 161 rr_2mbu 1 
      . PHE 162 162 rr_2mbu 1 
      . ASP 163 163 rr_2mbu 1 
      . ILE 164 164 rr_2mbu 1 
      . GLY 165 165 rr_2mbu 1 
      . SER 166 166 rr_2mbu 1 
      . ALA 167 167 rr_2mbu 1 
      . GLY 168 168 rr_2mbu 1 
      . GLY 169 169 rr_2mbu 1 
      . PRO 170 170 rr_2mbu 1 
      . GLU 171 171 rr_2mbu 1 
      . GLU 172 172 rr_2mbu 1 
      . THR 173 173 rr_2mbu 1 
      . LEU 174 174 rr_2mbu 1 
      . LYS 175 175 rr_2mbu 1 
      . LEU 176 176 rr_2mbu 1 
      . ALA 177 177 rr_2mbu 1 
      . ASP 178 178 rr_2mbu 1 
      . TYR 179 179 rr_2mbu 1 
      . LEU 180 180 rr_2mbu 1 
      . ILE 181 181 rr_2mbu 1 
      . GLU 182 182 rr_2mbu 1 
      . LYS 183 183 rr_2mbu 1 
      . GLU 184 184 rr_2mbu 1 
      . ARG 185 185 rr_2mbu 1 
      . ALA 186 186 rr_2mbu 1 
      . ALA 187 187 rr_2mbu 1 
      . ALA 188 188 rr_2mbu 1 
      . LYS 189 189 rr_2mbu 1 
      . LYS 190 190 rr_2mbu 1 

   stop_

save_


save_3___2_METHYLBENZYL_SULFANYL__4H_1_2_4_TRIAZOL_4_AMINE
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      3___2_METHYLBENZYL_SULFANYL__4H_1_2_4_TRIAZOL_4_AMINE
   _Entity.Entry_ID                          rr_2mbu
   _Entity.ID                                2
   _Entity.Name                              3___2_METHYLBENZYL_SULFANYL__4H_1_2_4_TRIAZOL_4_AMINE
   _Entity.Type                              non-polymer
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                1
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "not present"
   _Entity.Parent_entity_ID                  2

   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 . . . rr_2mbu 2 

   stop_

save_


save_chem_comp_1YO
   _Chem_comp.Sf_category      chem_comp
   _Chem_comp.Sf_framecode     chem_comp_1YO
   _Chem_comp.Entry_ID         rr_2mbu
   _Chem_comp.ID               1
   _Chem_comp.Name             1yo
   _Chem_comp.Type             non-polymer
   _Chem_comp.Formal_charge    0
   _Chem_comp.Paramagnetic     no
   _Chem_comp.Aromatic         no
   _Chem_comp.Formula         "C10 H12 N4 S"
   _Chem_comp.Formula_weight   220.2916

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_2mbu
   _Conformer_stat_list.ID                              1
   _Conformer_stat_list.Conf_family_coord_set_ID        1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num   10

save_


save_global_Org_file_characteristics
   _Constraint_stat_list.Sf_framecode   global_Org_file_characteristics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_2mbu
   _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 2mbu.mr . . "MR format" 1  comment               "Not applicable"   "Not applicable"  0 rr_2mbu 1 
      1 2mbu.mr . .  XPLOR/CNS  2  distance              "general distance"  ambi            24 rr_2mbu 1 
      1 2mbu.mr . . "MR format" 3 "nomenclature mapping" "Not applicable"   "Not applicable"  0 rr_2mbu 1 

   stop_

save_


save_constraint_statistics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Sf_framecode   constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_2mbu
   _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 "From CCPN project: '2mbu'" . . . . distance "general distance" . 0 rr_2mbu 1 

   stop_

   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 2mbu.mr . . "MR format" 1  comment               "Not applicable"   "Not applicable"  0 rr_2mbu 1 
      1 2mbu.mr . .  XPLOR/CNS  2  distance              "general distance"  ambi            24 rr_2mbu 1 
      1 2mbu.mr . . "MR format" 3 "nomenclature mapping" "Not applicable"   "Not applicable"  0 rr_2mbu 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_2mbu
   _Gen_dist_constraint_list.ID                   1
   _Gen_dist_constraint_list.Constraint_type     "general distance"
   _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_2mbu 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.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
        2 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
        3 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
        4 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
        5 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
        6 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
        7 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
        8 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
        9 2  1 1 "Not handling restraint 1, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
       10 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
       11 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
       12 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
       13 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
       14 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
       15 2  2 1 "Not handling restraint 2, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
       16 2  3 1 "Not handling restraint 3, item 1, resonance(s) 'A.61.HG11' (nmrStar names) not linked"                            rr_2mbu 1 
       17 2  3 1 "Not handling restraint 3, item 1, resonance(s) 'A.61.HG12' (nmrStar names) not linked"                            rr_2mbu 1 
       18 2  3 1 "Not handling restraint 3, item 1, resonance(s) 'A.61.HG13' (nmrStar names) not linked"                            rr_2mbu 1 
       19 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       20 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       21 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       22 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       23 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       24 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       25 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       26 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       27 2  4 1 "Not handling restraint 4, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       28 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       29 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       30 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       31 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       32 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       33 2  5 1 "Not handling restraint 5, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       34 2  6 1 "Not handling restraint 6, item 1, resonance(s) 'A.61.HG21' (nmrStar names) not linked"                            rr_2mbu 1 
       35 2  6 1 "Not handling restraint 6, item 1, resonance(s) 'A.61.HG22' (nmrStar names) not linked"                            rr_2mbu 1 
       36 2  6 1 "Not handling restraint 6, item 1, resonance(s) 'A.61.HG23' (nmrStar names) not linked"                            rr_2mbu 1 
       37 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       38 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       39 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       40 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       41 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       42 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       43 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       44 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       45 2  7 1 "Not handling restraint 7, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       46 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       47 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       48 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       49 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       50 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       51 2  8 1 "Not handling restraint 8, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       52 2  9 1 "Not handling restraint 9, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                            rr_2mbu 1 
       53 2  9 1 "Not handling restraint 9, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                            rr_2mbu 1 
       54 2  9 1 "Not handling restraint 9, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                            rr_2mbu 1 
       55 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       56 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       57 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       58 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       59 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       60 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       61 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       62 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       63 2 10 1 "Not handling restraint 10, item 1, resonance(s) 'A.63.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       64 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD21' (nmrStar names) not linked"                           rr_2mbu 1 
       65 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD21' (nmrStar names) not linked"                           rr_2mbu 1 
       66 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD21' (nmrStar names) not linked"                           rr_2mbu 1 
       67 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD22' (nmrStar names) not linked"                           rr_2mbu 1 
       68 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD22' (nmrStar names) not linked"                           rr_2mbu 1 
       69 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD22' (nmrStar names) not linked"                           rr_2mbu 1 
       70 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD23' (nmrStar names) not linked"                           rr_2mbu 1 
       71 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD23' (nmrStar names) not linked"                           rr_2mbu 1 
       72 2 11 1 "Not handling restraint 11, item 1, resonance(s) 'A.63.HD23' (nmrStar names) not linked"                           rr_2mbu 1 
       73 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD21' (nmrStar names) not linked"                           rr_2mbu 1 
       74 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD21' (nmrStar names) not linked"                           rr_2mbu 1 
       75 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD22' (nmrStar names) not linked"                           rr_2mbu 1 
       76 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD22' (nmrStar names) not linked"                           rr_2mbu 1 
       77 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD23' (nmrStar names) not linked"                           rr_2mbu 1 
       78 2 12 1 "Not handling restraint 12, item 1, resonance(s) 'A.63.HD23' (nmrStar names) not linked"                           rr_2mbu 1 
       79 2 13 1 "Not handling restraint 13, item 1, resonance(s) 'A.63.HD21' (nmrStar names),'B.1.ARO' (nmrStar names) not linked" rr_2mbu 1 
       80 2 13 1 "Not handling restraint 13, item 1, resonance(s) 'A.63.HD22' (nmrStar names),'B.1.ARO' (nmrStar names) not linked" rr_2mbu 1 
       81 2 13 1 "Not handling restraint 13, item 1, resonance(s) 'A.63.HD23' (nmrStar names),'B.1.ARO' (nmrStar names) not linked" rr_2mbu 1 
       82 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       83 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       84 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       85 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       86 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       87 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       88 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       89 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       90 2 14 1 "Not handling restraint 14, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       91 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       92 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       93 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD11' (nmrStar names) not linked"                           rr_2mbu 1 
       94 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       95 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       96 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD12' (nmrStar names) not linked"                           rr_2mbu 1 
       97 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       98 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
       99 2 15 1 "Not handling restraint 15, item 1, resonance(s) 'A.79.HD13' (nmrStar names) not linked"                           rr_2mbu 1 
      100 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      101 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      102 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      103 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      104 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      105 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      106 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      107 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      108 2 16 1 "Not handling restraint 16, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      109 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      110 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      111 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG21' (nmrStar names) not linked"                           rr_2mbu 1 
      112 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      113 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      114 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG22' (nmrStar names) not linked"                           rr_2mbu 1 
      115 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      116 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      117 2 17 1 "Not handling restraint 17, item 1, resonance(s) 'A.79.HG23' (nmrStar names) not linked"                           rr_2mbu 1 
      118 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      119 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      120 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      121 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      122 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      123 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      124 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      125 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      126 2 18 1 "Not handling restraint 18, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      127 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      128 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      129 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB1' (nmrStar names) not linked"                           rr_2mbu 1 
      130 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      131 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      132 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB2' (nmrStar names) not linked"                           rr_2mbu 1 
      133 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      134 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      135 2 19 1 "Not handling restraint 19, item 1, resonance(s) 'A.141.HB3' (nmrStar names) not linked"                           rr_2mbu 1 
      136 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      137 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      138 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      139 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      140 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      141 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      142 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      143 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      144 2 20 1 "Not handling restraint 20, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      145 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      146 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      147 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      148 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      149 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      150 2 21 1 "Not handling restraint 21, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      151 2 22 1 "Not handling restraint 22, item 1, resonance(s) 'A.144.HD11' (nmrStar names) not linked"                          rr_2mbu 1 
      152 2 22 1 "Not handling restraint 22, item 1, resonance(s) 'A.144.HD12' (nmrStar names) not linked"                          rr_2mbu 1 
      153 2 22 1 "Not handling restraint 22, item 1, resonance(s) 'A.144.HD13' (nmrStar names) not linked"                          rr_2mbu 1 
      154 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD21' (nmrStar names) not linked"                          rr_2mbu 1 
      155 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD21' (nmrStar names) not linked"                          rr_2mbu 1 
      156 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD21' (nmrStar names) not linked"                          rr_2mbu 1 
      157 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD22' (nmrStar names) not linked"                          rr_2mbu 1 
      158 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD22' (nmrStar names) not linked"                          rr_2mbu 1 
      159 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD22' (nmrStar names) not linked"                          rr_2mbu 1 
      160 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD23' (nmrStar names) not linked"                          rr_2mbu 1 
      161 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD23' (nmrStar names) not linked"                          rr_2mbu 1 
      162 2 23 1 "Not handling restraint 23, item 1, resonance(s) 'A.144.HD23' (nmrStar names) not linked"                          rr_2mbu 1 
      163 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD21' (nmrStar names) not linked"                          rr_2mbu 1 
      164 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD21' (nmrStar names) not linked"                          rr_2mbu 1 
      165 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD22' (nmrStar names) not linked"                          rr_2mbu 1 
      166 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD22' (nmrStar names) not linked"                          rr_2mbu 1 
      167 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD23' (nmrStar names) not linked"                          rr_2mbu 1 
      168 2 24 1 "Not handling restraint 24, item 1, resonance(s) 'A.144.HD23' (nmrStar names) not linked"                          rr_2mbu 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_2mbu
   _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 OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 04-AUG-13 2MBU *TITLE PADSBA PLUS MIPS-0000851 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 23-211; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; *SOURCE 3 ORGANISM_TAXID: 208964; *SOURCE 4 STRAIN: ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228; *SOURCE 5 GENE: DSBA, PA5489; *SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; *SOURCE 8 EXPRESSION_SYSTEM_VARIANT: BL21(DE3)-GOLD; *SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET28A-PADSBA *KEYWDS OXIDISED, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR K.RIMMER, B.MOHANTY, M.J.SCANLON *REVDAT 1 12-NOV-14 2MBU 0"

save_

