NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
314631 |
1ugt   |
5870 | cing | 3-converted-DOCR | STAR | entry | full |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1ugt
# This DOCR archive file contains, for PDB entry <1ugt>:
#
# - 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_1ugt
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1ugt"
_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 1ugt"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1ugt
_Assembly.ID 1
_Assembly.Name 1ugt
_Assembly.Number_of_components 2
_Assembly.Organic_ligands 1
_Assembly.Metal_ions 1
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1475.491
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 "BLEOMYCIN A2" 1 $BLEOMYCIN_A2 A . no . . . . . . rr_1ugt 1
2 "COBALT II ION" 2 $COBALT__II__ION B . no . . . . . . rr_1ugt 1
stop_
save_
save_BLEOMYCIN_A2
_Entity.Sf_category entity
_Entity.Sf_framecode BLEOMYCIN_A2
_Entity.Entry_ID rr_1ugt
_Entity.ID 1
_Entity.Name BLEOMYCIN_A2
_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 BLM
_Entity.Nonpolymer_comp_label $chem_comp_BLM
_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 . BLM . rr_1ugt 1
stop_
save_
save_COBALT__II__ION
_Entity.Sf_category entity
_Entity.Sf_framecode COBALT__II__ION
_Entity.Entry_ID rr_1ugt
_Entity.ID 2
_Entity.Name COBALT__II__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 CO
_Entity.Nonpolymer_comp_label $chem_comp_CO
_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 . CO . rr_1ugt 2
stop_
save_
save_chem_comp_BLM
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_BLM
_Chem_comp.Entry_ID rr_1ugt
_Chem_comp.ID BLM
_Chem_comp.Name "BLEOMYCIN A2"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code BLM
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula "C55 H85 N17 O21 S3"
_Chem_comp.Formula_weight 1416.5578
save_
save_chem_comp_CO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CO
_Chem_comp.Entry_ID rr_1ugt
_Chem_comp.ID CO
_Chem_comp.Name "COBALT (II) ION"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code CO
_Chem_comp.Formal_charge 2
_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_1ugt
_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_1ugt
_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_1ugt 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_1ugt 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 BLM C1 C -13.593 28.128 3.387 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C1 . . rr_1ugt 1
1 . 2 . 1 1 1 BLM C10 C -13.466 32.749 2.050 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C10 . . rr_1ugt 1
1 . 3 . 1 1 1 BLM C12 C -12.061 33.186 1.764 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C12 . . rr_1ugt 1
1 . 4 . 1 1 1 BLM C13 C -10.205 34.416 3.008 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C13 . . rr_1ugt 1
1 . 5 . 1 1 1 BLM C14 C -10.155 34.907 4.459 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C14 . . rr_1ugt 1
1 . 6 . 1 1 1 BLM C2 C -13.444 28.824 4.723 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C2 . . rr_1ugt 1
1 . 7 . 1 1 1 BLM C27 C -10.516 33.928 5.553 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C27 . . rr_1ugt 1
1 . 8 . 1 1 1 BLM C28 C -9.858 34.147 6.661 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C28 . . rr_1ugt 1
1 . 9 . 1 1 1 BLM C29 C -11.389 32.705 7.162 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C29 . . rr_1ugt 1
1 . 10 . 1 1 1 BLM C3 C -14.661 29.704 5.003 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C3 . . rr_1ugt 1
1 . 11 . 1 1 1 BLM C30 C -8.906 33.790 2.597 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C30 . . rr_1ugt 1
1 . 12 . 1 1 1 BLM C31 C -7.647 31.694 3.012 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C31 . . rr_1ugt 1
1 . 13 . 1 1 1 BLM C33 C -8.054 30.351 3.654 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C33 . . rr_1ugt 1
1 . 14 . 1 1 1 BLM C34 C -8.488 30.434 5.137 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C34 . . rr_1ugt 1
1 . 15 . 1 1 1 BLM C36 C -9.004 29.085 5.582 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C36 . . rr_1ugt 1
1 . 16 . 1 1 1 BLM C37 C -9.414 28.423 7.974 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C37 . . rr_1ugt 1
1 . 17 . 1 1 1 BLM C38 C -9.327 29.728 8.774 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C38 . . rr_1ugt 1
1 . 18 . 1 1 1 BLM C4 C -16.148 33.472 7.084 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C4 . . rr_1ugt 1
1 . 19 . 1 1 1 BLM C40 C -10.841 28.010 7.671 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C40 . . rr_1ugt 1
1 . 20 . 1 1 1 BLM C5 C -15.337 33.392 5.829 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C5 . . rr_1ugt 1
1 . 21 . 1 1 1 BLM C57 C -10.966 38.487 5.236 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C57 . . rr_1ugt 1
1 . 22 . 1 1 1 BLM C58 C -11.586 38.655 6.597 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C58 . . rr_1ugt 1
1 . 23 . 1 1 1 BLM C59 C -10.458 38.499 7.582 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C59 . . rr_1ugt 1
1 . 24 . 1 1 1 BLM C6 C -15.329 32.038 5.087 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C6 . . rr_1ugt 1
1 . 25 . 1 1 1 BLM C60 C -9.707 37.176 7.453 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C60 . . rr_1ugt 1
1 . 26 . 1 1 1 BLM C61 C -8.600 36.884 8.485 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C61 . . rr_1ugt 1
1 . 27 . 1 1 1 BLM C63 C -10.054 37.276 5.080 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C63 . . rr_1ugt 1
1 . 28 . 1 1 1 BLM C64 C -12.091 39.177 3.257 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C64 . . rr_1ugt 1
1 . 29 . 1 1 1 BLM C65 C -10.442 37.936 1.945 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C65 . . rr_1ugt 1
1 . 30 . 1 1 1 BLM C66 C -8.972 37.859 1.496 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C66 . . rr_1ugt 1
1 . 31 . 1 1 1 BLM C67 C -11.547 37.338 1.063 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C67 . . rr_1ugt 1
1 . 32 . 1 1 1 BLM C68 C -12.758 37.130 2.004 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C68 . . rr_1ugt 1
1 . 33 . 1 1 1 BLM C69 C -13.225 38.551 2.434 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C69 . . rr_1ugt 1
1 . 34 . 1 1 1 BLM C7 C -15.206 32.193 3.579 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C7 . . rr_1ugt 1
1 . 35 . 1 1 1 BLM C70 C -14.830 35.959 2.125 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C70 . . rr_1ugt 1
1 . 36 . 1 1 1 BLM C8 C -15.787 32.472 1.347 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C8 . . rr_1ugt 1
1 . 37 . 1 1 1 BLM C9 C -14.517 32.756 0.987 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM C9 . . rr_1ugt 1
1 . 38 . 1 1 1 BLM CA C -14.104 33.056 -0.428 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM CA . . rr_1ugt 1
1 . 39 . 1 1 1 BLM CB C -6.898 31.571 1.671 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM CB . . rr_1ugt 1
1 . 40 . 1 1 1 BLM CC C -7.470 31.183 6.024 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM CC . . rr_1ugt 1
1 . 41 . 1 1 1 BLM CD C -10.137 29.657 10.059 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM CD . . rr_1ugt 1
1 . 42 . 1 1 1 BLM H13 H -10.166 35.248 2.336 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H13 . . rr_1ugt 1
1 . 43 . 1 1 1 BLM H14 H -9.131 35.258 4.694 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H14 . . rr_1ugt 1
1 . 44 . 1 1 1 BLM H2 H -13.397 28.016 5.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H2 . . rr_1ugt 1
1 . 45 . 1 1 1 BLM H28 H -9.106 34.907 6.672 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H28 . . rr_1ugt 1
1 . 46 . 1 1 1 BLM H29 H -11.959 32.119 7.871 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H29 . . rr_1ugt 1
1 . 47 . 1 1 1 BLM H31 H -6.929 32.216 3.674 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H31 . . rr_1ugt 1
1 . 48 . 1 1 1 BLM H33 H -8.927 29.989 3.070 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H33 . . rr_1ugt 1
1 . 49 . 1 1 1 BLM H34 H -9.384 31.062 5.209 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H34 . . rr_1ugt 1
1 . 50 . 1 1 1 BLM H37 H -8.993 27.640 8.634 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H37 . . rr_1ugt 1
1 . 51 . 1 1 1 BLM H38 H -9.696 30.565 8.130 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H38 . . rr_1ugt 1
1 . 52 . 1 1 1 BLM H3E H -15.237 29.786 4.054 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H3E . . rr_1ugt 1
1 . 53 . 1 1 1 BLM H3X H -15.317 29.192 5.727 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H3X . . rr_1ugt 1
1 . 54 . 1 1 1 BLM H57 H -10.360 39.393 5.033 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H57 . . rr_1ugt 1
1 . 55 . 1 1 1 BLM H58 H -11.981 39.688 6.650 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H58 . . rr_1ugt 1
1 . 56 . 1 1 1 BLM H59 H -11.053 38.342 8.451 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H59 . . rr_1ugt 1
1 . 57 . 1 1 1 BLM H5E H -15.757 34.163 5.157 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H5E . . rr_1ugt 1
1 . 58 . 1 1 1 BLM H5X H -14.309 33.734 6.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H5X . . rr_1ugt 1
1 . 59 . 1 1 1 BLM H6 H -16.299 31.562 5.296 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H6 . . rr_1ugt 1
1 . 60 . 1 1 1 BLM H60 H -10.491 36.402 7.577 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H60 . . rr_1ugt 1
1 . 61 . 1 1 1 BLM H611 H -7.629 37.218 8.064 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H611 . . rr_1ugt 1
1 . 62 . 1 1 1 BLM H612 H -8.542 35.779 8.629 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H612 . . rr_1ugt 1
1 . 63 . 1 1 1 BLM H63 H -9.354 37.544 4.271 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H63 . . rr_1ugt 1
1 . 64 . 1 1 1 BLM H64 H -12.301 40.150 3.755 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H64 . . rr_1ugt 1
1 . 65 . 1 1 1 BLM H65 H -10.422 37.191 2.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H65 . . rr_1ugt 1
1 . 66 . 1 1 1 BLM H661 H -8.813 36.965 0.864 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H661 . . rr_1ugt 1
1 . 67 . 1 1 1 BLM H662 H -8.355 37.675 2.416 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H662 . . rr_1ugt 1
1 . 68 . 1 1 1 BLM H67 H -11.795 38.065 0.260 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H67 . . rr_1ugt 1
1 . 69 . 1 1 1 BLM H68 H -12.376 36.539 2.915 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H68 . . rr_1ugt 1
1 . 70 . 1 1 1 BLM H69 H -14.115 38.443 3.087 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM H69 . . rr_1ugt 1
1 . 71 . 1 1 1 BLM HA1 H -15.218 27.147 4.067 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HA1 . . rr_1ugt 1
1 . 72 . 1 1 1 BLM HA2 H -14.758 26.818 2.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HA2 . . rr_1ugt 1
1 . 73 . 1 1 1 BLM HAA H -14.961 33.059 -1.124 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HAA . . rr_1ugt 1
1 . 74 . 1 1 1 BLM HAB H -13.612 34.043 -0.489 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HAB . . rr_1ugt 1
1 . 75 . 1 1 1 BLM HAC H -13.390 32.293 -0.784 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HAC . . rr_1ugt 1
1 . 76 . 1 1 1 BLM HB1 H -11.902 29.563 5.846 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HB1 . . rr_1ugt 1
1 . 77 . 1 1 1 BLM HB2 H -11.478 29.366 4.351 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HB2 . . rr_1ugt 1
1 . 78 . 1 1 1 BLM HBA H -7.497 31.059 0.903 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HBA . . rr_1ugt 1
1 . 79 . 1 1 1 BLM HBB H -5.962 30.995 1.801 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HBB . . rr_1ugt 1
1 . 80 . 1 1 1 BLM HBC H -6.617 32.564 1.274 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HBC . . rr_1ugt 1
1 . 81 . 1 1 1 BLM HCA H -7.353 32.234 5.701 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HCA . . rr_1ugt 1
1 . 82 . 1 1 1 BLM HCB H -7.797 31.244 7.074 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HCB . . rr_1ugt 1
1 . 83 . 1 1 1 BLM HCC H -6.479 30.702 5.983 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HCC . . rr_1ugt 1
1 . 84 . 1 1 1 BLM HD1 H -17.716 32.608 6.206 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HD1 . . rr_1ugt 1
1 . 85 . 1 1 1 BLM HD2 H -17.903 33.004 7.884 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HD2 . . rr_1ugt 1
1 . 86 . 1 1 1 BLM HDA H -11.216 29.684 9.831 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HDA . . rr_1ugt 1
1 . 87 . 1 1 1 BLM HDB H -9.904 28.712 10.579 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HDB . . rr_1ugt 1
1 . 88 . 1 1 1 BLM HDC H -9.875 30.499 10.721 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HDC . . rr_1ugt 1
1 . 89 . 1 1 1 BLM HF1 H -17.722 32.842 0.847 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HF1 . . rr_1ugt 1
1 . 90 . 1 1 1 BLM HF2 H -17.083 31.466 0.143 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HF2 . . rr_1ugt 1
1 . 91 . 1 1 1 BLM HNC H -14.198 31.033 6.492 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNC . . rr_1ugt 1
1 . 92 . 1 1 1 BLM HNI H -10.049 33.416 8.680 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNI . . rr_1ugt 1
1 . 93 . 1 1 1 BLM HNK H -9.722 32.279 3.370 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNK . . rr_1ugt 1
1 . 94 . 1 1 1 BLM HNL H -7.859 29.276 7.158 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNL . . rr_1ugt 1
1 . 95 . 1 1 1 BLM HNM H -10.344 26.071 7.903 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNM . . rr_1ugt 1
1 . 96 . 1 1 1 BLM HNQ1 H -15.926 35.755 0.485 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNQ1 . . rr_1ugt 1
1 . 97 . 1 1 1 BLM HNQ2 H -16.665 35.234 1.986 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HNQ2 . . rr_1ugt 1
1 . 98 . 1 1 1 BLM HO2 H -6.276 29.641 4.029 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO2 . . rr_1ugt 1
1 . 99 . 1 1 1 BLM HO3 H -7.689 29.359 9.797 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO3 . . rr_1ugt 1
1 . 100 . 1 1 1 BLM HO58 H -13.197 37.699 6.078 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO58 . . rr_1ugt 1
1 . 101 . 1 1 1 BLM HO59 H -8.841 39.420 8.120 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO59 . . rr_1ugt 1
1 . 102 . 1 1 1 BLM HO61 H -7.930 37.588 10.185 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO61 . . rr_1ugt 1
1 . 103 . 1 1 1 BLM HO66 H -9.110 39.149 0.031 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO66 . . rr_1ugt 1
1 . 104 . 1 1 1 BLM HO67 H -11.841 35.874 -0.161 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO67 . . rr_1ugt 1
1 . 105 . 1 1 1 BLM HO69 H -14.204 40.038 1.591 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM HO69 . . rr_1ugt 1
1 . 106 . 1 1 1 BLM NA N -14.575 27.241 3.310 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NA . . rr_1ugt 1
1 . 107 . 1 1 1 BLM NB N -12.253 29.696 4.908 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NB . . rr_1ugt 1
1 . 108 . 1 1 1 BLM NC N -14.299 31.063 5.490 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NC . . rr_1ugt 1
1 . 109 . 1 1 1 BLM ND N -17.324 32.877 7.083 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM ND . . rr_1ugt 1
1 . 110 . 1 1 1 BLM NE N -16.157 32.217 2.724 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NE . . rr_1ugt 1
1 . 111 . 1 1 1 BLM NF N -16.890 32.395 0.486 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NF . . rr_1ugt 1
1 . 112 . 1 1 1 BLM NG N -13.811 32.376 3.231 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NG . . rr_1ugt 1
1 . 113 . 1 1 1 BLM NH N -11.555 33.861 2.806 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NH . . rr_1ugt 1
1 . 114 . 1 1 1 BLM NI N -10.350 33.417 7.710 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NI . . rr_1ugt 1
1 . 115 . 1 1 1 BLM NJ N -11.452 32.855 5.887 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NJ . . rr_1ugt 1
1 . 116 . 1 1 1 BLM NK N -8.868 32.516 2.925 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NK . . rr_1ugt 1
1 . 117 . 1 1 1 BLM NL N -8.485 28.559 6.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NL . . rr_1ugt 1
1 . 118 . 1 1 1 BLM NM N -11.067 26.707 7.639 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NM . . rr_1ugt 1
1 . 119 . 1 1 1 BLM NQ N -15.900 35.591 1.464 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM NQ . . rr_1ugt 1
1 . 120 . 1 1 1 BLM O1 O -12.872 28.395 2.437 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O1 . . rr_1ugt 1
1 . 121 . 1 1 1 BLM O12 O -11.422 32.932 0.751 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O12 . . rr_1ugt 1
1 . 122 . 1 1 1 BLM O30 O -7.992 34.440 2.107 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O30 . . rr_1ugt 1
1 . 123 . 1 1 1 BLM O36 O -9.856 28.485 4.933 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O36 . . rr_1ugt 1
1 . 124 . 1 1 1 BLM O4 O -15.765 34.104 8.049 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O4 . . rr_1ugt 1
1 . 125 . 1 1 1 BLM O40 O -11.727 28.827 7.462 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O40 . . rr_1ugt 1
1 . 126 . 1 1 1 BLM O56 O -12.060 38.337 4.367 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O56 . . rr_1ugt 1
1 . 127 . 1 1 1 BLM O58 O -12.653 37.742 6.885 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O58 . . rr_1ugt 1
1 . 128 . 1 1 1 BLM O59 O -9.660 39.672 7.668 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O59 . . rr_1ugt 1
1 . 129 . 1 1 1 BLM O61 O -8.792 37.528 9.744 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O61 . . rr_1ugt 1
1 . 130 . 1 1 1 BLM O62 O -9.151 37.058 6.154 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O62 . . rr_1ugt 1
1 . 131 . 1 1 1 BLM O64 O -10.826 39.183 2.563 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O64 . . rr_1ugt 1
1 . 132 . 1 1 1 BLM O66 O -8.513 39.001 0.779 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O66 . . rr_1ugt 1
1 . 133 . 1 1 1 BLM O67 O -11.136 36.108 0.468 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O67 . . rr_1ugt 1
1 . 134 . 1 1 1 BLM O68 O -13.847 36.403 1.349 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O68 . . rr_1ugt 1
1 . 135 . 1 1 1 BLM O69 O -13.586 39.346 1.310 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O69 . . rr_1ugt 1
1 . 136 . 1 1 1 BLM O70 O -14.752 35.883 3.343 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM O70 . . rr_1ugt 1
1 . 137 . 1 1 1 BLM OH1 O -10.845 36.116 4.713 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM OH1 . . rr_1ugt 1
1 . 138 . 1 1 1 BLM OH2 O -7.056 29.347 3.524 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM OH2 . . rr_1ugt 1
1 . 139 . 1 1 1 BLM OH3 O -7.971 29.987 9.112 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 BLM OH3 . . rr_1ugt 1
1 . 140 . 2 2 1 CO CO Co -12.567 31.675 4.668 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 CO CO . . rr_1ugt 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_1ugt
_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 1ugt.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1ugt 1
1 1ugt.mr . . unknown 2 distance NOE simple 0 rr_1ugt 1
1 1ugt.mr . . "MR format" 3 comment "Not applicable" "Not applicable" 0 rr_1ugt 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_1ugt
_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 ANTIBIOTIC 18-JUN-03 1UGT *TITLE STRUCTURAL STUDIES OF CU(I)-BLEOMYCIN *COMPND NULL *SOURCE NULL *KEYWDS METAL COMPLEX *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR T.E.LEHMANN *REVDAT 1 27-APR-04 1UGT 0 "
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_framecode MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_1ugt
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment " Entry H atom name Submitted Coord H atom name 1 HA2 BLM 1 2H ALA 1 -14.758 26.818 2.425 2 HA1 BLM 1 1H ALA 1 -15.218 27.147 4.067 3 H2 BLM 1 HA ALA 1 -13.397 28.016 5.481 4 HNC BLM 1 HG ALA 1 -14.198 31.033 6.492 5 H3E BLM 1 2HB1 ALA 1 -15.237 29.786 4.054 6 H3X BLM 1 1HB1 ALA 1 -15.317 29.192 5.727 7 HB1 BLM 1 1HB2 ALA 1 -11.902 29.563 5.846 8 HB2 BLM 1 2HB2 ALA 1 -11.478 29.366 4.351 9 HD2 BLM 1 2HN PYR 2 -17.903 33.004 7.884 10 HD1 BLM 1 1HN PYR 2 -17.716 32.608 6.206 11 H5E BLM 1 1HA PYR 2 -15.757 34.163 5.157 12 H5X BLM 1 2HA PYR 2 -14.309 33.734 6.046 13 H6 BLM 1 HB PYR 2 -16.299 31.562 5.296 14 HF2 BLM 1 2HP7 PYR 2 -17.083 31.466 0.143 15 HF1 BLM 1 1HP7 PYR 2 -17.722 32.842 0.847 16 HAA BLM 1 1HP8 PYR 2 -14.961 33.059 -1.124 17 HAB BLM 1 2HP8 PYR 2 -13.612 34.043 -0.489 18 HAC BLM 1 3HP8 PYR 2 -13.390 32.293 -0.784 19 H13 BLM 1 HA HIS 3 -10.166 35.248 2.336 20 H14 BLM 1 HB HIS 3 -9.131 35.258 4.694 21 H28 BLM 1 HD2 HIS 3 -9.106 34.907 6.672 22 H29 BLM 1 HE1 HIS 3 -11.959 32.119 7.871 23 HNI BLM 1 HE2 HIS 3 -10.049 33.416 8.680 24 HNK BLM 1 H VAL 4 -9.722 32.279 3.370 25 H34 BLM 1 HA VAL 4 -9.384 31.062 5.209 26 HO2 BLM 1 HG1 VAL 4 -6.276 29.641 4.029 27 H31 BLM 1 HG2 VAL 4 -6.929 32.216 3.674 28 HBA BLM 1 1HD VAL 4 -7.497 31.059 0.903 29 HBB BLM 1 2HD VAL 4 -5.962 30.995 1.801 30 HBC BLM 1 3HD VAL 4 -6.617 32.564 1.274 31 H33 BLM 1 HB1 VAL 4 -8.927 29.989 3.070 32 HCB BLM 1 2HB2 VAL 4 -7.797 31.244 7.074 33 HCC BLM 1 3HB2 VAL 4 -6.479 30.702 5.983 34 HCA BLM 1 1HB2 VAL 4 -7.353 32.234 5.701 35 HNL BLM 1 H THR 5 -7.859 29.276 7.158 36 H37 BLM 1 HA THR 5 -8.993 27.640 8.634 37 H38 BLM 1 HB THR 5 -9.696 30.565 8.130 38 HO3 BLM 1 HG1 THR 5 -7.689 29.359 9.797 39 HDB BLM 1 2HG2 THR 5 -9.904 28.712 10.579 40 HDC BLM 1 3HG2 THR 5 -9.875 30.499 10.721 41 HDA BLM 1 1HG2 THR 5 -11.216 29.684 9.831 42 HNM BLM 1 1HN BIT 6 -10.344 26.071 7.903 43 HO59 BLM 1 HO4 GUL 8 -8.841 39.420 8.120 44 HO58 BLM 1 HO3 GUL 8 -13.197 37.699 6.078 45 1H61 BLM 1 1H6 GUL 8 -7.629 37.218 8.064 46 2H61 BLM 1 2H6 GUL 8 -8.542 35.779 8.629 47 HO61 BLM 1 H6 GUL 8 -7.930 37.588 10.185 48 H60 BLM 1 H5 GUL 8 -10.491 36.402 7.577 49 H63 BLM 1 H1 GUL 8 -9.354 37.544 4.271 50 H57 BLM 1 H2 GUL 8 -10.360 39.393 5.033 51 H58 BLM 1 H3 GUL 8 -11.981 39.688 6.650 52 H59 BLM 1 H4 GUL 8 -11.053 38.342 8.451 53 H69 BLM 1 H2 MAN 9 -14.115 38.443 3.087 54 H68 BLM 1 H3 MAN 9 -12.376 36.539 2.915 55 H67 BLM 1 H4 MAN 9 -11.795 38.065 0.260 56 H65 BLM 1 H5 MAN 9 -10.422 37.191 2.738 57 H64 BLM 1 H1 MAN 9 -12.301 40.150 3.755 58 HO67 BLM 1 HO4 MAN 9 -11.841 35.874 -0.161 59 HO69 BLM 1 HO2 MAN 9 -14.204 40.038 1.591 60 1HNQ BLM 1 1HN MAN 9 -15.926 35.755 0.485 61 2HNQ BLM 1 2HN MAN 9 -16.665 35.234 1.986 62 HO66 BLM 1 H6 MAN 9 -9.110 39.149 0.031 63 1H66 BLM 1 1H6 MAN 9 -8.813 36.965 0.864 64 2H66 BLM 1 2H6 MAN 9 -8.355 37.675 2.416"
save_
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