NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
284394 |
1ao2   |
cing | 3-converted-DOCR | STAR | entry | full |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1ao2
# This DOCR archive file contains, for PDB entry <1ao2>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# 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 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, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID rr_1ao2
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1ao2"
_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 1ao2"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1ao2
_Assembly.ID 1
_Assembly.Name 1ao2
_Assembly.Number_of_components 3
_Assembly.Organic_ligands 2
_Assembly.Metal_ions 1
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1199.233
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 "AGLYCON OF PEPLOMYCIN" 1 $AGLYCON_OF_PEPLOMYCIN A . no . . . . . . rr_1ao2 1
2 "COBALT III ION" 3 $COBALT__III__ION B . no . . . . . . rr_1ao2 1
3 "HYDROGEN PEROXIDE" 2 $HYDROGEN_PEROXIDE C . no . . . . . . rr_1ao2 1
stop_
save_
save_AGLYCON_OF_PEPLOMYCIN
_Entity.Sf_category entity
_Entity.Sf_framecode AGLYCON_OF_PEPLOMYCIN
_Entity.Entry_ID rr_1ao2
_Entity.ID 1
_Entity.Name AGLYCON_OF_PEPLOMYCIN
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID PMY
_Entity.Nonpolymer_comp_label $chem_comp_PMY
_Entity.Number_of_monomers 1
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_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 . PMY . rr_1ao2 1
stop_
save_
save_HYDROGEN_PEROXIDE
_Entity.Sf_category entity
_Entity.Sf_framecode HYDROGEN_PEROXIDE
_Entity.Entry_ID rr_1ao2
_Entity.ID 2
_Entity.Name HYDROGEN_PEROXIDE
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID PEO
_Entity.Nonpolymer_comp_label $chem_comp_PEO
_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 . PEO . rr_1ao2 2
stop_
save_
save_COBALT__III__ION
_Entity.Sf_category entity
_Entity.Sf_framecode COBALT__III__ION
_Entity.Entry_ID rr_1ao2
_Entity.ID 3
_Entity.Name COBALT__III__ION
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID 3CO
_Entity.Nonpolymer_comp_label $chem_comp_3CO
_Entity.Number_of_monomers 1
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 3
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 . 3CO . rr_1ao2 3
stop_
save_
save_chem_comp_PMY
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PMY
_Chem_comp.Entry_ID rr_1ao2
_Chem_comp.ID PMY
_Chem_comp.Name "AGLYCON OF PEPLOMYCIN"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code PMY
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula "C48 H67 N17 O10 S2"
_Chem_comp.Formula_weight 1106.2852
save_
save_chem_comp_PEO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PEO
_Chem_comp.Entry_ID rr_1ao2
_Chem_comp.ID PEO
_Chem_comp.Name "HYDROGEN PEROXIDE"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code PEO
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "H2 O2"
_Chem_comp.Formula_weight 34.0146
save_
save_chem_comp_3CO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_3CO
_Chem_comp.Entry_ID rr_1ao2
_Chem_comp.ID 3CO
_Chem_comp.Name "COBALT (III) ION"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code 3CO
_Chem_comp.Formal_charge 3
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula Co
_Chem_comp.Formula_weight 58.9332
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_1ao2
_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 1
save_
save_ensemble_of_conformers
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_of_conformers
_Conformer_family_coord_set.Entry_ID rr_1ao2
_Conformer_family_coord_set.ID 1
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
1 . rr_1ao2 1
stop_
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Method_ID
_Conformer_family_software.Method_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
. . . . rr_1ao2 1
stop_
loop_
_Atom_site.Model_ID
_Atom_site.Model_site_ID
_Atom_site.ID
_Atom_site.Assembly_atom_ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Cartn_x_esd
_Atom_site.Cartn_y_esd
_Atom_site.Cartn_z_esd
_Atom_site.Occupancy
_Atom_site.Occupancy_esd
_Atom_site.Uncertainty
_Atom_site.Ordered_flag
_Atom_site.Footnote_ID
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDBX_label_seq_ID
_Atom_site.PDBX_label_comp_ID
_Atom_site.PDBX_label_atom_ID
_Atom_site.PDBX_formal_charge
_Atom_site.PDBX_label_entity_ID
_Atom_site.PDB_record_ID
_Atom_site.PDB_atom_name
_Atom_site.PDB_ins_code
_Atom_site.PDB_model_num
_Atom_site.PDB_residue_name
_Atom_site.PDB_residue_no
_Atom_site.PDB_strand_id
_Atom_site.Auth_asym_ID
_Atom_site.Auth_chain_ID
_Atom_site.Auth_entity_assembly_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Auth_atom_name
_Atom_site.Details
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 . 1 . 1 1 1 PMY C1 C 11.082 -11.541 25.037 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C1 . . rr_1ao2 1
1 . 2 . 1 1 1 PMY C10 C 13.467 -8.473 20.962 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C10 . . rr_1ao2 1
1 . 3 . 1 1 1 PMY C12 C 14.767 -8.596 21.632 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C12 . . rr_1ao2 1
1 . 4 . 1 1 1 PMY C13 C 16.360 -10.099 22.792 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C13 . . rr_1ao2 1
1 . 5 . 1 1 1 PMY C14 C 16.113 -11.226 23.818 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C14 . . rr_1ao2 1
1 . 6 . 1 1 1 PMY C2 C 11.472 -11.125 23.613 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C2 . . rr_1ao2 1
1 . 7 . 1 1 1 PMY C27 C 15.530 -12.550 23.379 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C27 . . rr_1ao2 1
1 . 8 . 1 1 1 PMY C28 C 16.081 -13.774 23.499 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C28 . . rr_1ao2 1
1 . 9 . 1 1 1 PMY C29 C 14.182 -14.021 22.531 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C29 . . rr_1ao2 1
1 . 10 . 1 1 1 PMY C3 C 11.531 -12.406 22.752 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C3 . . rr_1ao2 1
1 . 11 . 1 1 1 PMY C30 C 17.501 -10.535 21.868 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C30 . . rr_1ao2 1
1 . 12 . 1 1 1 PMY C31 C 18.138 -11.213 19.550 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C31 . . rr_1ao2 1
1 . 13 . 1 1 1 PMY C33 C 17.271 -12.204 18.694 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C33 . . rr_1ao2 1
1 . 14 . 1 1 1 PMY C34 C 16.886 -13.502 19.477 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C34 . . rr_1ao2 1
1 . 15 . 1 1 1 PMY C36 C 15.717 -14.355 18.900 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C36 . . rr_1ao2 1
1 . 16 . 1 1 1 PMY C37 C 13.496 -14.514 17.732 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C37 . . rr_1ao2 1
1 . 17 . 1 1 1 PMY C38 C 12.538 -15.137 18.804 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C38 . . rr_1ao2 1
1 . 18 . 1 1 1 PMY C4 C 8.912 -10.456 19.299 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C4 . . rr_1ao2 1
1 . 19 . 1 1 1 PMY C40 C 12.627 -13.663 16.786 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C40 . . rr_1ao2 1
1 . 20 . 1 1 1 PMY C41 C 11.661 -11.539 16.005 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C41 . . rr_1ao2 1
1 . 21 . 1 1 1 PMY C42 C 12.515 -11.235 14.769 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C42 . . rr_1ao2 1
1 . 22 . 1 1 1 PMY C43 C 13.577 -10.246 15.133 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C43 . . rr_1ao2 1
1 . 23 . 1 1 1 PMY C44 C 15.545 -8.864 15.682 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C44 . . rr_1ao2 1
1 . 24 . 1 1 1 PMY C45 C 14.360 -8.201 15.709 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C45 . . rr_1ao2 1
1 . 25 . 1 1 1 PMY C46 C 14.215 -6.876 15.940 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C46 . . rr_1ao2 1
1 . 26 . 1 1 1 PMY C47 C 13.502 -4.492 16.244 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C47 . . rr_1ao2 1
1 . 27 . 1 1 1 PMY C48 C 14.836 -4.720 16.323 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C48 . . rr_1ao2 1
1 . 28 . 1 1 1 PMY C49 C 15.868 -3.685 16.534 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C49 . . rr_1ao2 1
1 . 29 . 1 1 1 PMY C5 C 9.501 -11.320 20.418 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C5 . . rr_1ao2 1
1 . 30 . 1 1 1 PMY C51 C 16.658 -1.368 16.830 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C51 . . rr_1ao2 1
1 . 31 . 1 1 1 PMY C52 C 16.914 -0.949 18.339 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C52 . . rr_1ao2 1
1 . 32 . 1 1 1 PMY C53 C 16.860 -2.129 19.429 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C53 . . rr_1ao2 1
1 . 33 . 1 1 1 PMY C54 C 19.254 -3.484 19.587 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C54 . . rr_1ao2 1
1 . 34 . 1 1 1 PMY C56 C 20.126 -3.783 18.327 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C56 . . rr_1ao2 1
1 . 35 . 1 1 1 PMY C57 C 19.712 -4.751 17.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C57 . . rr_1ao2 1
1 . 36 . 1 1 1 PMY C58 C 20.442 -5.024 16.297 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C58 . . rr_1ao2 1
1 . 37 . 1 1 1 PMY C59 C 21.602 -4.353 16.038 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C59 . . rr_1ao2 1
1 . 38 . 1 1 1 PMY C6 C 11.068 -11.201 20.408 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C6 . . rr_1ao2 1
1 . 39 . 1 1 1 PMY C60 C 22.027 -3.395 16.915 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C60 . . rr_1ao2 1
1 . 40 . 1 1 1 PMY C61 C 21.304 -3.104 18.047 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C61 . . rr_1ao2 1
1 . 41 . 1 1 1 PMY C7 C 11.606 -9.780 20.355 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C7 . . rr_1ao2 1
1 . 42 . 1 1 1 PMY C8 C 11.788 -7.516 19.622 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C8 . . rr_1ao2 1
1 . 43 . 1 1 1 PMY C9 C 12.999 -7.392 20.267 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY C9 . . rr_1ao2 1
1 . 44 . 1 1 1 PMY CA C 13.817 -6.118 20.226 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY CA . . rr_1ao2 1
1 . 45 . 1 1 1 PMY CB C 18.594 -9.977 18.704 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY CB . . rr_1ao2 1
1 . 46 . 1 1 1 PMY CC C 18.161 -14.440 19.572 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY CC . . rr_1ao2 1
1 . 47 . 1 1 1 PMY CD C 12.989 -16.507 19.423 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY CD . . rr_1ao2 1
1 . 48 . 1 1 1 PMY CE C 19.307 -4.654 20.631 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY CE . . rr_1ao2 1
1 . 49 . 1 1 1 PMY H13 H 16.685 -9.174 23.280 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H13 . . rr_1ao2 1
1 . 50 . 1 1 1 PMY H14 H 17.062 -11.421 24.332 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H14 . . rr_1ao2 1
1 . 51 . 1 1 1 PMY H1E H 11.343 -10.578 16.436 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H1E . . rr_1ao2 1
1 . 52 . 1 1 1 PMY H1X H 10.777 -12.125 15.711 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H1X . . rr_1ao2 1
1 . 53 . 1 1 1 PMY H2 H 10.822 -10.289 23.296 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H2 . . rr_1ao2 1
1 . 54 . 1 1 1 PMY H28 H 17.016 -14.029 23.939 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H28 . . rr_1ao2 1
1 . 55 . 1 1 1 PMY H29 H 13.360 -14.504 22.065 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H29 . . rr_1ao2 1
1 . 56 . 1 1 1 PMY H2E H 11.945 -10.788 13.949 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H2E . . rr_1ao2 1
1 . 57 . 1 1 1 PMY H2X H 12.951 -12.168 14.415 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H2X . . rr_1ao2 1
1 . 58 . 1 1 1 PMY H31 H 18.978 -11.741 20.069 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H31 . . rr_1ao2 1
1 . 59 . 1 1 1 PMY H33 H 16.400 -11.674 18.273 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H33 . . rr_1ao2 1
1 . 60 . 1 1 1 PMY H34 H 16.433 -13.097 20.417 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H34 . . rr_1ao2 1
1 . 61 . 1 1 1 PMY H37 H 13.889 -15.283 17.061 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H37 . . rr_1ao2 1
1 . 62 . 1 1 1 PMY H38 H 11.549 -15.215 18.307 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H38 . . rr_1ao2 1
1 . 63 . 1 1 1 PMY H3E H 10.743 -13.171 22.818 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H3E . . rr_1ao2 1
1 . 64 . 1 1 1 PMY H3X H 12.355 -12.942 23.236 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H3X . . rr_1ao2 1
1 . 65 . 1 1 1 PMY H44 H 16.513 -8.431 15.863 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H44 . . rr_1ao2 1
1 . 66 . 1 1 1 PMY H47 H 12.994 -3.544 16.330 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H47 . . rr_1ao2 1
1 . 67 . 1 1 1 PMY H54 H 19.600 -2.627 20.191 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H54 . . rr_1ao2 1
1 . 68 . 1 1 1 PMY H57 H 18.782 -5.318 17.575 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H57 . . rr_1ao2 1
1 . 69 . 1 1 1 PMY H58 H 20.104 -5.775 15.588 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H58 . . rr_1ao2 1
1 . 70 . 1 1 1 PMY H59 H 22.185 -4.580 15.133 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H59 . . rr_1ao2 1
1 . 71 . 1 1 1 PMY H5E H 9.128 -12.323 20.078 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H5E . . rr_1ao2 1
1 . 72 . 1 1 1 PMY H5X H 9.082 -10.930 21.377 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H5X . . rr_1ao2 1
1 . 73 . 1 1 1 PMY H6 H 11.374 -11.647 19.448 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H6 . . rr_1ao2 1
1 . 74 . 1 1 1 PMY H60 H 22.952 -2.872 16.688 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H60 . . rr_1ao2 1
1 . 75 . 1 1 1 PMY H61 H 21.710 -2.315 18.692 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H61 . . rr_1ao2 1
1 . 76 . 1 1 1 PMY H6E H 16.359 -0.515 16.194 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H6E . . rr_1ao2 1
1 . 77 . 1 1 1 PMY H6X H 17.552 -1.709 16.286 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H6X . . rr_1ao2 1
1 . 78 . 1 1 1 PMY H7E H 16.181 -0.110 18.502 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H7E . . rr_1ao2 1
1 . 79 . 1 1 1 PMY H7X H 17.934 -0.498 18.412 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H7X . . rr_1ao2 1
1 . 80 . 1 1 1 PMY H8E H 15.891 -2.642 19.219 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H8E . . rr_1ao2 1
1 . 81 . 1 1 1 PMY H8X H 16.889 -1.847 20.540 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY H8X . . rr_1ao2 1
1 . 82 . 1 1 1 PMY HA1 H 9.480 -11.977 26.276 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HA1 . . rr_1ao2 1
1 . 83 . 1 1 1 PMY HA2 H 9.088 -11.583 24.619 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HA2 . . rr_1ao2 1
1 . 84 . 1 1 1 PMY HAA H 14.814 -6.362 19.848 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HAA . . rr_1ao2 1
1 . 85 . 1 1 1 PMY HAB H 13.931 -5.744 21.244 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HAB . . rr_1ao2 1
1 . 86 . 1 1 1 PMY HAC H 13.409 -5.336 19.593 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HAC . . rr_1ao2 1
1 . 87 . 1 1 1 PMY HB1 H 13.441 -11.115 24.202 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HB1 . . rr_1ao2 1
1 . 88 . 1 1 1 PMY HB2 H 12.864 -9.636 23.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HB2 . . rr_1ao2 1
1 . 89 . 1 1 1 PMY HBA H 17.726 -9.404 18.357 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HBA . . rr_1ao2 1
1 . 90 . 1 1 1 PMY HBB H 19.152 -10.278 17.818 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HBB . . rr_1ao2 1
1 . 91 . 1 1 1 PMY HBC H 19.217 -9.271 19.267 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HBC . . rr_1ao2 1
1 . 92 . 1 1 1 PMY HCA H 18.497 -14.751 18.571 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HCA . . rr_1ao2 1
1 . 93 . 1 1 1 PMY HCB H 17.999 -15.398 20.081 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HCB . . rr_1ao2 1
1 . 94 . 1 1 1 PMY HCC H 19.049 -13.990 20.025 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HCC . . rr_1ao2 1
1 . 95 . 1 1 1 PMY HD1 H 7.632 -9.362 20.527 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HD1 . . rr_1ao2 1
1 . 96 . 1 1 1 PMY HD2 H 7.710 -8.909 18.859 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HD2 . . rr_1ao2 1
1 . 97 . 1 1 1 PMY HDA H 13.833 -16.394 20.111 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HDA . . rr_1ao2 1
1 . 98 . 1 1 1 PMY HDB H 13.298 -17.233 18.666 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HDB . . rr_1ao2 1
1 . 99 . 1 1 1 PMY HDC H 12.196 -17.002 19.996 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HDC . . rr_1ao2 1
1 . 100 . 1 1 1 PMY HEA H 18.952 -5.610 20.240 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HEA . . rr_1ao2 1
1 . 101 . 1 1 1 PMY HEB H 18.706 -4.436 21.520 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HEB . . rr_1ao2 1
1 . 102 . 1 1 1 PMY HEC H 20.323 -4.829 21.006 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HEC . . rr_1ao2 1
1 . 103 . 1 1 1 PMY HF1 H 11.622 -5.625 18.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HF1 . . rr_1ao2 1
1 . 104 . 1 1 1 PMY HF2 H 10.320 -6.710 18.455 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HF2 . . rr_1ao2 1
1 . 105 . 1 1 1 PMY HNC H 12.043 -12.936 20.846 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNC . . rr_1ao2 1
1 . 106 . 1 1 1 PMY HNI H 15.400 -15.676 22.893 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNI . . rr_1ao2 1
1 . 107 . 1 1 1 PMY HNK H 16.327 -10.548 20.227 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNK . . rr_1ao2 1
1 . 108 . 1 1 1 PMY HNL H 14.676 -12.797 18.181 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNL . . rr_1ao2 1
1 . 109 . 1 1 1 PMY HNM H 12.956 -11.857 17.683 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNM . . rr_1ao2 1
1 . 110 . 1 1 1 PMY HNP H 14.640 -2.047 16.665 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNP . . rr_1ao2 1
1 . 111 . 1 1 1 PMY HNQ H 17.635 -3.606 18.213 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HNQ . . rr_1ao2 1
1 . 112 . 1 1 1 PMY HO1 H 15.550 -9.740 24.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HO1 . . rr_1ao2 1
1 . 113 . 1 1 1 PMY HO2 H 17.514 -13.203 17.038 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HO2 . . rr_1ao2 1
1 . 114 . 1 1 1 PMY HO3 H 11.624 -14.632 20.463 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY HO3 . . rr_1ao2 1
1 . 115 . 1 1 1 PMY NA N 9.787 -11.718 25.336 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NA . . rr_1ao2 1
1 . 116 . 1 1 1 PMY NB N 12.867 -10.624 23.515 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NB . . rr_1ao2 1
1 . 117 . 1 1 1 PMY NC N 11.907 -12.054 21.349 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NC . . rr_1ao2 1
1 . 118 . 1 1 1 PMY ND N 8.048 -9.490 19.613 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY ND . . rr_1ao2 1
1 . 119 . 1 1 1 PMY NE N 11.105 -8.714 19.661 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NE . . rr_1ao2 1
1 . 120 . 1 1 1 PMY NF N 11.206 -6.537 18.910 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NF . . rr_1ao2 1
1 . 121 . 1 1 1 PMY NG N 12.762 -9.604 20.974 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NG . . rr_1ao2 1
1 . 122 . 1 1 1 PMY NH N 15.093 -9.812 22.100 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NH . . rr_1ao2 1
1 . 123 . 1 1 1 PMY NI N 15.252 -14.677 22.965 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NI . . rr_1ao2 1
1 . 124 . 1 1 1 PMY NJ N 14.352 -12.709 22.765 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NJ . . rr_1ao2 1
1 . 125 . 1 1 1 PMY NK N 17.245 -10.717 20.574 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NK . . rr_1ao2 1
1 . 126 . 1 1 1 PMY NL N 14.664 -13.795 18.281 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NL . . rr_1ao2 1
1 . 127 . 1 1 1 PMY NM N 12.474 -12.333 16.936 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NM . . rr_1ao2 1
1 . 128 . 1 1 1 PMY NN N 13.296 -8.970 15.418 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NN . . rr_1ao2 1
1 . 129 . 1 1 1 PMY NO N 15.213 -6.010 16.169 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NO . . rr_1ao2 1
1 . 130 . 1 1 1 PMY NP N 15.596 -2.373 16.678 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NP . . rr_1ao2 1
1 . 131 . 1 1 1 PMY NQ N 17.832 -3.244 19.144 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY NQ . . rr_1ao2 1
1 . 132 . 1 1 1 PMY O1 O 11.969 -11.707 25.867 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O1 . . rr_1ao2 1
1 . 133 . 1 1 1 PMY O12 O 15.522 -7.635 21.748 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O12 . . rr_1ao2 1
1 . 134 . 1 1 1 PMY O30 O 18.603 -10.780 22.354 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O30 . . rr_1ao2 1
1 . 135 . 1 1 1 PMY O36 O 15.767 -15.577 19.038 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O36 . . rr_1ao2 1
1 . 136 . 1 1 1 PMY O4 O 9.243 -10.660 18.134 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O4 . . rr_1ao2 1
1 . 137 . 1 1 1 PMY O40 O 12.062 -14.262 15.871 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O40 . . rr_1ao2 1
1 . 138 . 1 1 1 PMY O49 O 17.034 -4.073 16.573 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY O49 . . rr_1ao2 1
1 . 139 . 1 1 1 PMY OH1 O 15.187 -10.604 24.698 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY OH1 . . rr_1ao2 1
1 . 140 . 1 1 1 PMY OH2 O 18.026 -12.594 17.579 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY OH2 . . rr_1ao2 1
1 . 141 . 1 1 1 PMY OH3 O 12.287 -14.232 19.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY OH3 . . rr_1ao2 1
1 . 142 . 1 1 1 PMY S43 S 15.327 -10.606 15.236 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY S43 . . rr_1ao2 1
1 . 143 . 1 1 1 PMY S46 S 12.621 -6.039 15.913 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 PMY S46 . . rr_1ao2 1
1 . 144 . 2 3 1 3CO CO Co 13.615 -11.085 21.722 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 3CO CO . . rr_1ao2 1
1 . 145 . 3 2 1 PEO HO2 H 13.747 -9.919 18.776 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PEO HO2 . . rr_1ao2 1
1 . 146 . 3 2 1 PEO O1 O 14.261 -11.497 19.888 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PEO O1 . . rr_1ao2 1
1 . 147 . 3 2 1 PEO O2 O 14.547 -10.382 19.008 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PEO O2 . . rr_1ao2 1
stop_
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_1ao2
_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 1ao2.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1ao2 1
1 1ao2.mr . . unknown 2 distance NOE ambi 0 rr_1ao2 1
1 1ao2.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1ao2 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_1ao2
_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 INHIBITOR 16-JUL-97 1AO2 *TITLE COBALT(III)-DEGLYCOPEPLEOMYCIN DETERMINED BY NMR STUDIES *KEYWDS ANTICANCER DRUGS, DEGLYCOSYLATED PEPLEOMYCIN, PEPLOMYCIN, *KEYWDS 2 BLEOMYCIN, DNA, TWO- DIMENSIONAL NMR, SOLUTION STRUCTURES *EXPDTA NMR *AUTHOR J.CACERES-CORTES, H.SUGIYAMA, K.IKUDOME, I.SAITO, A.H.- *AUTHOR 2 J.WANG *REVDAT 1 30-JUL-99 1AO2 0 "
save_
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