data_wwPDB_remediated_restraints_file_for_PDB_entry_1omc

# This wwPDB archive file contains, for PDB entry 1omc:
#
# - 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_1omc
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 1omc"
   _Entry.NMR_STAR_version              3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 1omc"

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_1omc
   _Assembly.ID                     1
   _Assembly.Name                   1omc
   _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         3042.3861

   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 "OMEGA CONOTOXIN GVIA" 1 $OMEGA_CONOTOXIN_GVIA A . no . . . . . . rr_1omc 1 

   stop_

save_


save_OMEGA_CONOTOXIN_GVIA
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      OMEGA_CONOTOXIN_GVIA
   _Entity.Entry_ID                          rr_1omc
   _Entity.ID                                1
   _Entity.Name                              OMEGA_CONOTOXIN_GVIA
   _Entity.Type                              non-polymer
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      yes
   _Entity.Nonpolymer_comp_ID                CYS
   _Entity.Nonpolymer_comp_label            $chem_comp_CYS
   _Entity.Number_of_monomers                28
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "all free"
   _Entity.Parent_entity_ID                  1

   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_1omc 1 
       2 . LYS . rr_1omc 1 
       3 . SER . rr_1omc 1 
       4 . HYP . rr_1omc 1 
       5 . GLY . rr_1omc 1 
       6 . SER . rr_1omc 1 
       7 . SER . rr_1omc 1 
       8 . CYS . rr_1omc 1 
       9 . SER . rr_1omc 1 
      10 . HYP . rr_1omc 1 
      11 . THR . rr_1omc 1 
      12 . SER . rr_1omc 1 
      13 . TYR . rr_1omc 1 
      14 . ASN . rr_1omc 1 
      15 . CYS . rr_1omc 1 
      16 . CYS . rr_1omc 1 
      17 . ARG . rr_1omc 1 
      18 . SER . rr_1omc 1 
      19 . CYS . rr_1omc 1 
      20 . ASN . rr_1omc 1 
      21 . HYP . rr_1omc 1 
      22 . TYR . rr_1omc 1 
      23 . THR . rr_1omc 1 
      24 . LYS . rr_1omc 1 
      25 . ARG . rr_1omc 1 
      26 . CYS . rr_1omc 1 
      27 . TYR . rr_1omc 1 
      28 . NH2 . rr_1omc 1 

   stop_

save_


save_chem_comp_HYP
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_HYP
   _Chem_comp.Entry_ID                      rr_1omc
   _Chem_comp.ID                            HYP
   _Chem_comp.Name                          4-HYDROXYPROLINE
   _Chem_comp.Type                         "L-peptide linking"
   _Chem_comp.PDB_code                      HYP
   _Chem_comp.Std_deriv_one_letter_code     P
   _Chem_comp.Std_deriv_three_letter_code   Pro
   _Chem_comp.Std_deriv_PDB_code            PRO
   _Chem_comp.Std_deriv_chem_comp_name      PROLINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C5 H7 N O2"
   _Chem_comp.Formula_weight                113.1158

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

      (4R)-4-hydroxy-L-proline name rr_1omc HYP 

   stop_

save_


save_chem_comp_NH2
   _Chem_comp.Sf_category      chem_comp
   _Chem_comp.Sf_framecode     chem_comp_NH2
   _Chem_comp.Entry_ID         rr_1omc
   _Chem_comp.ID               NH2
   _Chem_comp.Name            "AMINO GROUP"
   _Chem_comp.Type             non-polymer
   _Chem_comp.PDB_code         NH2
   _Chem_comp.Formal_charge    0
   _Chem_comp.Paramagnetic     no
   _Chem_comp.Aromatic         no
   _Chem_comp.Formula         "H2 N"
   _Chem_comp.Formula_weight   16.0225

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_1omc
   _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   21

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_1omc
   _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 1omc.mr . . "MR format" 1  comment               "Not applicable" "Not applicable" 0 rr_1omc 1 
      1 1omc.mr . .  n/a        2  comment               "Not applicable" "Not applicable" 0 rr_1omc 1 
      1 1omc.mr . .  unknown    3  distance               NOE              simple          0 rr_1omc 1 
      1 1omc.mr . .  n/a        4  comment               "Not applicable" "Not applicable" 0 rr_1omc 1 
      1 1omc.mr . .  unknown    5 "coupling constant"    "Not applicable" "Not applicable" 0 rr_1omc 1 
      1 1omc.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1omc 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_1omc
   _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 PRESYNAPTIC NEUROTOXIN 28-APR-93 1OMC *COMPND OMEGA-CONOTOXIN GVIA (NMR, 21 STRUCTURES) *SOURCE (CONUS GEOGRAPHUS) *EXPDTA NMR *AUTHOR J.H.DAVIS,E.K.BRADLEY,G.P.MILJANICH,L.NADASDI, *AUTHOR 2 J.RAMACHANDRAN,V.J.BASUS *REVDAT 1 12-OCT-04 1OMC 0 
;

save_


save_MR_file_comment_4
   _Org_constr_file_comment.Sf_framecode         MR_file_comment_4
   _Org_constr_file_comment.Sf_category          org_constr_file_comment
   _Org_constr_file_comment.Entry_ID             rr_1omc
   _Org_constr_file_comment.ID                   3
   _Org_constr_file_comment.Constraint_file_ID   1
   _Org_constr_file_comment.Block_ID             4
   _Org_constr_file_comment.Details             "Generated by Wattos"
   _Org_constr_file_comment.Comment             
;
PHI ANGLE CONSTRAINTS: The following residues had PHI constrained to -65 deg. +/- 25 deg. Residue HA-HN Coupling Constant
;

save_


save_MR_file_comment_2
   _Org_constr_file_comment.Sf_framecode         MR_file_comment_2
   _Org_constr_file_comment.Sf_category          org_constr_file_comment
   _Org_constr_file_comment.Entry_ID             rr_1omc
   _Org_constr_file_comment.ID                   2
   _Org_constr_file_comment.Constraint_file_ID   1
   _Org_constr_file_comment.Block_ID             2
   _Org_constr_file_comment.Details             "Generated by Wattos"
   _Org_constr_file_comment.Comment             
;
The following is the list of restraints used to calculate the structures: Atom 1 Atom 2 Upper Lower (IN ANGSTROMS) Bound Bound
;

save_

