data_Remediated_restraints_file_for_PDB_entry_2bta # This BMRB archive file contains, for PDB entry 2bta: # # - 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 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. ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID rr_2bta _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 2bta' _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 2bta' _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 2bta 'Master copy' rr_2bta stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_2bta _Assembly.ID 1 _Assembly.Name 2bta _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 1912.9615 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 'BAND 3 PEPTIDE' 1 $BAND_3_PEPTIDE A . no . . . . . . rr_2bta 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BAND_3_PEPTIDE _Entity.Sf_category entity _Entity.Sf_framecode BAND_3_PEPTIDE _Entity.Entry_ID rr_2bta _Entity.ID 1 _Entity.Name BAND_3_PEPTIDE _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code MEELQDDYEDMMEENX _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Number_of_monomers 16 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 1912.9615 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 . MET . rr_2bta 1 2 . GLU . rr_2bta 1 3 . GLU . rr_2bta 1 4 . LEU . rr_2bta 1 5 . GLN . rr_2bta 1 6 . ASP . rr_2bta 1 7 . ASP . rr_2bta 1 8 . TYR . rr_2bta 1 9 . GLU . rr_2bta 1 10 . ASP . rr_2bta 1 11 . MET . rr_2bta 1 12 . MET . rr_2bta 1 13 . GLU . rr_2bta 1 14 . GLU . rr_2bta 1 15 . ASN . rr_2bta 1 16 . NH2 . rr_2bta 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 . MET 1 1 rr_2bta 1 . GLU 2 2 rr_2bta 1 . GLU 3 3 rr_2bta 1 . LEU 4 4 rr_2bta 1 . GLN 5 5 rr_2bta 1 . ASP 6 6 rr_2bta 1 . ASP 7 7 rr_2bta 1 . TYR 8 8 rr_2bta 1 . GLU 9 9 rr_2bta 1 . ASP 10 10 rr_2bta 1 . MET 11 11 rr_2bta 1 . MET 12 12 rr_2bta 1 . GLU 13 13 rr_2bta 1 . GLU 14 14 rr_2bta 1 . ASN 15 15 rr_2bta 1 . NH2 16 16 rr_2bta 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID rr_2bta _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_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID rr_2bta _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_ ##################################### # Conformer family coordinate set # ##################################### 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_2bta _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . rr_2bta 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_2bta 1 stop_ loop_ _Atom_site.Assembly_ID _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_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_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 MET C C 63.039 -37.262 -29.885 . . . 1.0 . . . . . . . . . . . . A . 1 MET C . . . . . . . . . rr_2bta 1 . 1 . 2 . 1 1 1 MET CA C 61.577 -36.893 -30.032 . . . 1.0 . . . . . . . . . . . . A . 1 MET CA . . . . . . . . . rr_2bta 1 . 1 . 3 . 1 1 1 MET CB C 60.633 -38.092 -29.744 . . . 1.0 . . . . . . . . . . . . A . 1 MET CB . . . . . . . . . rr_2bta 1 . 1 . 4 . 1 1 1 MET CE C 59.498 -41.388 -31.893 . . . 1.0 . . . . . . . . . . . . A . 1 MET CE . . . . . . . . . rr_2bta 1 . 1 . 5 . 1 1 1 MET CG C 60.541 -39.178 -30.834 . . . 1.0 . . . . . . . . . . . . A . 1 MET CG . . . . . . . . . rr_2bta 1 . 1 . 6 . 1 1 1 MET H1 H 61.821 -35.428 -31.518 . . . 1.0 . . . . . . . . . . . . A . 1 MET H1 . . . . . . . . . rr_2bta 1 . 1 . 7 . 1 1 1 MET H2 H 61.501 -36.941 -32.150 . . . 1.0 . . . . . . . . . . . . A . 1 MET H2 . . . . . . . . . rr_2bta 1 . 1 . 8 . 1 1 1 MET H3 H 60.233 -36.057 -31.408 . . . 1.0 . . . . . . . . . . . . A . 1 MET H3 . . . . . . . . . rr_2bta 1 . 1 . 9 . 1 1 1 MET HA H 61.399 -36.137 -29.277 . . . 1.0 . . . . . . . . . . . . A . 1 MET HA . . . . . . . . . rr_2bta 1 . 1 . 10 . 1 1 1 MET HB2 H 60.953 -38.569 -28.788 . . . 1.0 . . . . . . . . . . . . A . 1 MET HB2 . . . . . . . . . rr_2bta 1 . 1 . 11 . 1 1 1 MET HB3 H 59.603 -37.701 -29.570 . . . 1.0 . . . . . . . . . . . . A . 1 MET HB3 . . . . . . . . . rr_2bta 1 . 1 . 12 . 1 1 1 MET HE1 H 60.493 -41.484 -32.379 . . . 1.0 . . . . . . . . . . . . A . 1 MET HE1 . . . . . . . . . rr_2bta 1 . 1 . 13 . 1 1 1 MET HE2 H 59.051 -42.403 -31.826 . . . 1.0 . . . . . . . . . . . . A . 1 MET HE2 . . . . . . . . . rr_2bta 1 . 1 . 14 . 1 1 1 MET HE3 H 58.848 -40.777 -32.557 . . . 1.0 . . . . . . . . . . . . A . 1 MET HE3 . . . . . . . . . rr_2bta 1 . 1 . 15 . 1 1 1 MET HG2 H 60.035 -38.764 -31.735 . . . 1.0 . . . . . . . . . . . . A . 1 MET HG2 . . . . . . . . . rr_2bta 1 . 1 . 16 . 1 1 1 MET HG3 H 61.560 -39.492 -31.149 . . . 1.0 . . . . . . . . . . . . A . 1 MET HG3 . . . . . . . . . rr_2bta 1 . 1 . 17 . 1 1 1 MET N N 61.251 -36.281 -31.360 . . . 1.0 . . . . . . . . . . . . A . 1 MET N . . . . . . . . . rr_2bta 1 . 1 . 18 . 1 1 1 MET O O 63.623 -37.127 -28.815 . . . 1.0 . . . . . . . . . . . . A . 1 MET O . . . . . . . . . rr_2bta 1 . 1 . 19 . 1 1 1 MET SD S 59.633 -40.637 -30.250 . . . 1.0 . . . . . . . . . . . . A . 1 MET SD . . . . . . . . . rr_2bta 1 . 1 . 20 . 1 1 2 GLU C C 65.581 -36.126 -31.282 . . . 1.0 . . . . . . . . . . . . A . 2 GLU C . . . . . . . . . rr_2bta 1 . 1 . 21 . 1 1 2 GLU CA C 65.086 -37.574 -31.235 . . . 1.0 . . . . . . . . . . . . A . 2 GLU CA . . . . . . . . . rr_2bta 1 . 1 . 22 . 1 1 2 GLU CB C 65.368 -38.268 -32.598 . . . 1.0 . . . . . . . . . . . . A . 2 GLU CB . . . . . . . . . rr_2bta 1 . 1 . 23 . 1 1 2 GLU CD C 63.351 -37.607 -34.234 . . . 1.0 . . . . . . . . . . . . A . 2 GLU CD . . . . . . . . . rr_2bta 1 . 1 . 24 . 1 1 2 GLU CG C 64.839 -37.546 -33.885 . . . 1.0 . . . . . . . . . . . . A . 2 GLU CG . . . . . . . . . rr_2bta 1 . 1 . 25 . 1 1 2 GLU H H 63.191 -37.838 -31.864 . . . 1.0 . . . . . . . . . . . . A . 2 GLU H . . . . . . . . . rr_2bta 1 . 1 . 26 . 1 1 2 GLU HA H 65.610 -38.083 -30.436 . . . 1.0 . . . . . . . . . . . . A . 2 GLU HA . . . . . . . . . rr_2bta 1 . 1 . 27 . 1 1 2 GLU HB2 H 66.476 -38.360 -32.704 . . . 1.0 . . . . . . . . . . . . A . 2 GLU HB2 . . . . . . . . . rr_2bta 1 . 1 . 28 . 1 1 2 GLU HB3 H 64.963 -39.303 -32.566 . . . 1.0 . . . . . . . . . . . . A . 2 GLU HB3 . . . . . . . . . rr_2bta 1 . 1 . 29 . 1 1 2 GLU HG2 H 65.133 -36.477 -33.877 . . . 1.0 . . . . . . . . . . . . A . 2 GLU HG2 . . . . . . . . . rr_2bta 1 . 1 . 30 . 1 1 2 GLU HG3 H 65.371 -38.014 -34.742 . . . 1.0 . . . . . . . . . . . . A . 2 GLU HG3 . . . . . . . . . rr_2bta 1 . 1 . 31 . 1 1 2 GLU N N 63.675 -37.650 -30.997 . . . 1.0 . . . . . . . . . . . . A . 2 GLU N . . . . . . . . . rr_2bta 1 . 1 . 32 . 1 1 2 GLU O O 64.803 -35.173 -31.372 . . . 1.0 . . . . . . . . . . . . A . 2 GLU O . . . . . . . . . rr_2bta 1 . 1 . 33 . 1 1 2 GLU OE1 O 62.467 -37.663 -33.337 . . . 1.0 . . . . . . . . . . . . A . 2 GLU OE1 . . . . . . . . . rr_2bta 1 . 1 . 34 . 1 1 2 GLU OE2 O 63.058 -37.550 -35.456 . . . 1.0 . . . . . . . . . . . . A . 2 GLU OE2 . . . . . . . . . rr_2bta 1 . 1 . 35 . 1 1 3 GLU C C 67.924 -34.496 -32.865 . . . 1.0 . . . . . . . . . . . . A . 3 GLU C . . . . . . . . . rr_2bta 1 . 1 . 36 . 1 1 3 GLU CA C 67.619 -34.708 -31.400 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CA . . . . . . . . . rr_2bta 1 . 1 . 37 . 1 1 3 GLU CB C 68.923 -34.701 -30.543 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CB . . . . . . . . . rr_2bta 1 . 1 . 38 . 1 1 3 GLU CD C 69.834 -37.112 -30.949 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CD . . . . . . . . . rr_2bta 1 . 1 . 39 . 1 1 3 GLU CG C 69.391 -36.062 -29.935 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CG . . . . . . . . . rr_2bta 1 . 1 . 40 . 1 1 3 GLU H H 67.548 -36.730 -31.189 . . . 1.0 . . . . . . . . . . . . A . 3 GLU H . . . . . . . . . rr_2bta 1 . 1 . 41 . 1 1 3 GLU HA H 66.989 -33.899 -31.132 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HA . . . . . . . . . rr_2bta 1 . 1 . 42 . 1 1 3 GLU HB2 H 69.772 -34.268 -31.115 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HB2 . . . . . . . . . rr_2bta 1 . 1 . 43 . 1 1 3 GLU HB3 H 68.736 -34.033 -29.674 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HB3 . . . . . . . . . rr_2bta 1 . 1 . 44 . 1 1 3 GLU HG2 H 70.271 -35.869 -29.285 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HG2 . . . . . . . . . rr_2bta 1 . 1 . 45 . 1 1 3 GLU HG3 H 68.598 -36.509 -29.304 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HG3 . . . . . . . . . rr_2bta 1 . 1 . 46 . 1 1 3 GLU N N 66.905 -35.947 -31.230 . . . 1.0 . . . . . . . . . . . . A . 3 GLU N . . . . . . . . . rr_2bta 1 . 1 . 47 . 1 1 3 GLU O O 67.690 -33.440 -33.466 . . . 1.0 . . . . . . . . . . . . A . 3 GLU O . . . . . . . . . rr_2bta 1 . 1 . 48 . 1 1 3 GLU OE1 O 68.943 -37.618 -31.682 . . . 1.0 . . . . . . . . . . . . A . 3 GLU OE1 . . . . . . . . . rr_2bta 1 . 1 . 49 . 1 1 3 GLU OE2 O 71.045 -37.415 -31.002 . . . 1.0 . . . . . . . . . . . . A . 3 GLU OE2 . . . . . . . . . rr_2bta 1 . 1 . 50 . 1 1 4 LEU C C 67.671 -35.570 -35.838 . . . 1.0 . . . . . . . . . . . . A . 4 LEU C . . . . . . . . . rr_2bta 1 . 1 . 51 . 1 1 4 LEU CA C 68.859 -35.604 -34.847 . . . 1.0 . . . . . . . . . . . . A . 4 LEU CA . . . . . . . . . rr_2bta 1 . 1 . 52 . 1 1 4 LEU CB C 69.923 -36.718 -35.071 . . . 1.0 . . . . . . . . . . . . A . 4 LEU CB . . . . . . . . . rr_2bta 1 . 1 . 53 . 1 1 4 LEU CD1 C 70.386 -35.721 -37.323 . . . 1.0 . . . . . . . . . . . . A . 4 LEU CD1 . . . . . . . . . rr_2bta 1 . 1 . 54 . 1 1 4 LEU CD2 C 72.121 -35.417 -35.719 . . . 1.0 . . . . . . . . . . . . A . 4 LEU CD2 . . . . . . . . . rr_2bta 1 . 1 . 55 . 1 1 4 LEU CG C 71.010 -36.396 -36.130 . . . 1.0 . . . . . . . . . . . . A . 4 LEU CG . . . . . . . . . rr_2bta 1 . 1 . 56 . 1 1 4 LEU H H 68.651 -36.341 -32.898 . . . 1.0 . . . . . . . . . . . . A . 4 LEU H . . . . . . . . . rr_2bta 1 . 1 . 57 . 1 1 4 LEU HA H 69.407 -34.694 -34.996 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HA . . . . . . . . . rr_2bta 1 . 1 . 58 . 1 1 4 LEU HB2 H 70.443 -36.910 -34.102 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HB2 . . . . . . . . . rr_2bta 1 . 1 . 59 . 1 1 4 LEU HB3 H 69.400 -37.661 -35.340 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HB3 . . . . . . . . . rr_2bta 1 . 1 . 60 . 1 1 4 LEU HD11 H 69.518 -36.279 -37.710 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD11 . . . . . . . . . rr_2bta 1 . 1 . 61 . 1 1 4 LEU HD12 H 70.073 -34.707 -36.998 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD12 . . . . . . . . . rr_2bta 1 . 1 . 62 . 1 1 4 LEU HD13 H 71.164 -35.591 -38.087 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD13 . . . . . . . . . rr_2bta 1 . 1 . 63 . 1 1 4 LEU HD21 H 71.858 -34.882 -34.790 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD21 . . . . . . . . . rr_2bta 1 . 1 . 64 . 1 1 4 LEU HD22 H 73.099 -35.916 -35.589 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD22 . . . . . . . . . rr_2bta 1 . 1 . 65 . 1 1 4 LEU HD23 H 72.269 -34.631 -36.502 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HD23 . . . . . . . . . rr_2bta 1 . 1 . 66 . 1 1 4 LEU HG H 71.484 -37.357 -36.440 . . . 1.0 . . . . . . . . . . . . A . 4 LEU HG . . . . . . . . . rr_2bta 1 . 1 . 67 . 1 1 4 LEU N N 68.450 -35.547 -33.480 . . . 1.0 . . . . . . . . . . . . A . 4 LEU N . . . . . . . . . rr_2bta 1 . 1 . 68 . 1 1 4 LEU O O 67.015 -36.550 -36.202 . . . 1.0 . . . . . . . . . . . . A . 4 LEU O . . . . . . . . . rr_2bta 1 . 1 . 69 . 1 1 5 GLN C C 66.854 -34.014 -38.706 . . . 1.0 . . . . . . . . . . . . A . 5 GLN C . . . . . . . . . rr_2bta 1 . 1 . 70 . 1 1 5 GLN CA C 66.329 -34.066 -37.269 . . . 1.0 . . . . . . . . . . . . A . 5 GLN CA . . . . . . . . . rr_2bta 1 . 1 . 71 . 1 1 5 GLN CB C 65.684 -32.756 -36.764 . . . 1.0 . . . . . . . . . . . . A . 5 GLN CB . . . . . . . . . rr_2bta 1 . 1 . 72 . 1 1 5 GLN CD C 66.241 -30.511 -35.667 . . . 1.0 . . . . . . . . . . . . A . 5 GLN CD . . . . . . . . . rr_2bta 1 . 1 . 73 . 1 1 5 GLN CG C 66.582 -31.495 -36.786 . . . 1.0 . . . . . . . . . . . . A . 5 GLN CG . . . . . . . . . rr_2bta 1 . 1 . 74 . 1 1 5 GLN H H 67.709 -33.541 -35.897 . . . 1.0 . . . . . . . . . . . . A . 5 GLN H . . . . . . . . . rr_2bta 1 . 1 . 75 . 1 1 5 GLN HA H 65.577 -34.833 -37.230 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HA . . . . . . . . . rr_2bta 1 . 1 . 76 . 1 1 5 GLN HB2 H 64.766 -32.567 -37.337 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HB2 . . . . . . . . . rr_2bta 1 . 1 . 77 . 1 1 5 GLN HB3 H 65.354 -32.960 -35.716 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HB3 . . . . . . . . . rr_2bta 1 . 1 . 78 . 1 1 5 GLN HE21 H 66.874 -31.810 -34.201 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HE21 . . . . . . . . . rr_2bta 1 . 1 . 79 . 1 1 5 GLN HE22 H 66.299 -30.248 -33.681 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HE22 . . . . . . . . . rr_2bta 1 . 1 . 80 . 1 1 5 GLN HG2 H 67.652 -31.743 -36.694 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HG2 . . . . . . . . . rr_2bta 1 . 1 . 81 . 1 1 5 GLN HG3 H 66.452 -30.953 -37.746 . . . 1.0 . . . . . . . . . . . . A . 5 GLN HG3 . . . . . . . . . rr_2bta 1 . 1 . 82 . 1 1 5 GLN N N 67.375 -34.358 -36.344 . . . 1.0 . . . . . . . . . . . . A . 5 GLN N . . . . . . . . . rr_2bta 1 . 1 . 83 . 1 1 5 GLN NE2 N 66.520 -30.893 -34.404 . . . 1.0 . . . . . . . . . . . . A . 5 GLN NE2 . . . . . . . . . rr_2bta 1 . 1 . 84 . 1 1 5 GLN O O 67.707 -34.811 -39.091 . . . 1.0 . . . . . . . . . . . . A . 5 GLN O . . . . . . . . . rr_2bta 1 . 1 . 85 . 1 1 5 GLN OE1 O 65.751 -29.416 -35.932 . . . 1.0 . . . . . . . . . . . . A . 5 GLN OE1 . . . . . . . . . rr_2bta 1 . 1 . 86 . 1 1 6 ASP C C 67.057 -32.576 -41.897 . . . 1.0 . . . . . . . . . . . . A . 6 ASP C . . . . . . . . . rr_2bta 1 . 1 . 87 . 1 1 6 ASP CA C 66.233 -33.487 -40.974 . . . 1.0 . . . . . . . . . . . . A . 6 ASP CA . . . . . . . . . rr_2bta 1 . 1 . 88 . 1 1 6 ASP CB C 64.725 -33.547 -41.312 . . . 1.0 . . . . . . . . . . . . A . 6 ASP CB . . . . . . . . . rr_2bta 1 . 1 . 89 . 1 1 6 ASP CG C 64.096 -34.792 -40.703 . . . 1.0 . . . . . . . . . . . . A . 6 ASP CG . . . . . . . . . rr_2bta 1 . 1 . 90 . 1 1 6 ASP H H 65.671 -32.473 -39.244 . . . 1.0 . . . . . . . . . . . . A . 6 ASP H . . . . . . . . . rr_2bta 1 . 1 . 91 . 1 1 6 ASP HA H 66.619 -34.472 -41.163 . . . 1.0 . . . . . . . . . . . . A . 6 ASP HA . . . . . . . . . rr_2bta 1 . 1 . 92 . 1 1 6 ASP HB2 H 64.199 -32.653 -40.935 . . . 1.0 . . . . . . . . . . . . A . 6 ASP HB2 . . . . . . . . . rr_2bta 1 . 1 . 93 . 1 1 6 ASP HB3 H 64.582 -33.610 -42.413 . . . 1.0 . . . . . . . . . . . . A . 6 ASP HB3 . . . . . . . . . rr_2bta 1 . 1 . 94 . 1 1 6 ASP N N 66.346 -33.122 -39.572 . . . 1.0 . . . . . . . . . . . . A . 6 ASP N . . . . . . . . . rr_2bta 1 . 1 . 95 . 1 1 6 ASP O O 67.498 -32.979 -42.970 . . . 1.0 . . . . . . . . . . . . A . 6 ASP O . . . . . . . . . rr_2bta 1 . 1 . 96 . 1 1 6 ASP OD1 O 64.161 -35.021 -39.465 . . . 1.0 . . . . . . . . . . . . A . 6 ASP OD1 . . . . . . . . . rr_2bta 1 . 1 . 97 . 1 1 6 ASP OD2 O 63.550 -35.594 -41.493 . . . 1.0 . . . . . . . . . . . . A . 6 ASP OD2 . . . . . . . . . rr_2bta 1 . 1 . 98 . 1 1 7 ASP C C 69.682 -30.710 -40.917 . . . 1.0 . . . . . . . . . . . . A . 7 ASP C . . . . . . . . . rr_2bta 1 . 1 . 99 . 1 1 7 ASP CA C 68.565 -30.635 -41.955 . . . 1.0 . . . . . . . . . . . . A . 7 ASP CA . . . . . . . . . rr_2bta 1 . 1 . 100 . 1 1 7 ASP CB C 68.193 -29.179 -42.297 . . . 1.0 . . . . . . . . . . . . A . 7 ASP CB . . . . . . . . . rr_2bta 1 . 1 . 101 . 1 1 7 ASP CG C 67.289 -29.215 -43.496 . . . 1.0 . . . . . . . . . . . . A . 7 ASP CG . . . . . . . . . rr_2bta 1 . 1 . 102 . 1 1 7 ASP H H 66.999 -31.000 -40.612 . . . 1.0 . . . . . . . . . . . . A . 7 ASP H . . . . . . . . . rr_2bta 1 . 1 . 103 . 1 1 7 ASP HA H 68.961 -31.120 -42.840 . . . 1.0 . . . . . . . . . . . . A . 7 ASP HA . . . . . . . . . rr_2bta 1 . 1 . 104 . 1 1 7 ASP HB2 H 67.676 -28.685 -41.452 . . . 1.0 . . . . . . . . . . . . A . 7 ASP HB2 . . . . . . . . . rr_2bta 1 . 1 . 105 . 1 1 7 ASP HB3 H 69.092 -28.588 -42.573 . . . 1.0 . . . . . . . . . . . . A . 7 ASP HB3 . . . . . . . . . rr_2bta 1 . 1 . 106 . 1 1 7 ASP N N 67.405 -31.356 -41.443 . . . 1.0 . . . . . . . . . . . . A . 7 ASP N . . . . . . . . . rr_2bta 1 . 1 . 107 . 1 1 7 ASP O O 70.204 -29.710 -40.429 . . . 1.0 . . . . . . . . . . . . A . 7 ASP O . . . . . . . . . rr_2bta 1 . 1 . 108 . 1 1 7 ASP OD1 O 67.763 -29.605 -44.596 . . . 1.0 . . . . . . . . . . . . A . 7 ASP OD1 . . . . . . . . . rr_2bta 1 . 1 . 109 . 1 1 7 ASP OD2 O 66.095 -28.856 -43.362 . . . 1.0 . . . . . . . . . . . . A . 7 ASP OD2 . . . . . . . . . rr_2bta 1 . 1 . 110 . 1 1 8 TYR C C 71.717 -33.457 -39.750 . . . 1.0 . . . . . . . . . . . . A . 8 TYR C . . . . . . . . . rr_2bta 1 . 1 . 111 . 1 1 8 TYR CA C 70.900 -32.221 -39.410 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CA . . . . . . . . . rr_2bta 1 . 1 . 112 . 1 1 8 TYR CB C 70.076 -32.214 -38.106 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CB . . . . . . . . . rr_2bta 1 . 1 . 113 . 1 1 8 TYR CD1 C 72.259 -31.926 -36.790 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD1 . . . . . . . . . rr_2bta 1 . 1 . 114 . 1 1 8 TYR CD2 C 70.219 -32.414 -35.639 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD2 . . . . . . . . . rr_2bta 1 . 1 . 115 . 1 1 8 TYR CE1 C 72.955 -32.026 -35.595 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE1 . . . . . . . . . rr_2bta 1 . 1 . 116 . 1 1 8 TYR CE2 C 70.918 -32.515 -34.436 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE2 . . . . . . . . . rr_2bta 1 . 1 . 117 . 1 1 8 TYR CG C 70.880 -32.166 -36.842 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CG . . . . . . . . . rr_2bta 1 . 1 . 118 . 1 1 8 TYR CZ C 72.293 -32.288 -34.400 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CZ . . . . . . . . . rr_2bta 1 . 1 . 119 . 1 1 8 TYR H H 69.630 -32.760 -40.921 . . . 1.0 . . . . . . . . . . . . A . 8 TYR H . . . . . . . . . rr_2bta 1 . 1 . 120 . 1 1 8 TYR HA H 71.641 -31.468 -39.220 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HA . . . . . . . . . rr_2bta 1 . 1 . 121 . 1 1 8 TYR HB2 H 69.460 -31.288 -38.092 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HB2 . . . . . . . . . rr_2bta 1 . 1 . 122 . 1 1 8 TYR HB3 H 69.401 -33.091 -38.082 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HB3 . . . . . . . . . rr_2bta 1 . 1 . 123 . 1 1 8 TYR HD1 H 72.852 -31.654 -37.639 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD1 . . . . . . . . . rr_2bta 1 . 1 . 124 . 1 1 8 TYR HD2 H 69.171 -32.601 -35.632 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD2 . . . . . . . . . rr_2bta 1 . 1 . 125 . 1 1 8 TYR HE1 H 74.016 -31.936 -35.656 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE1 . . . . . . . . . rr_2bta 1 . 1 . 126 . 1 1 8 TYR HE2 H 70.396 -32.868 -33.574 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE2 . . . . . . . . . rr_2bta 1 . 1 . 127 . 1 1 8 TYR HH H 73.906 -31.972 -33.372 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HH . . . . . . . . . rr_2bta 1 . 1 . 128 . 1 1 8 TYR N N 70.009 -31.941 -40.498 . . . 1.0 . . . . . . . . . . . . A . 8 TYR N . . . . . . . . . rr_2bta 1 . 1 . 129 . 1 1 8 TYR O O 71.212 -34.527 -40.079 . . . 1.0 . . . . . . . . . . . . A . 8 TYR O . . . . . . . . . rr_2bta 1 . 1 . 130 . 1 1 8 TYR OH O 73.008 -32.353 -33.195 . . . 1.0 . . . . . . . . . . . . A . 8 TYR OH . . . . . . . . . rr_2bta 1 . 1 . 131 . 1 1 9 GLU C C 74.943 -33.329 -38.479 . . . 1.0 . . . . . . . . . . . . A . 9 GLU C . . . . . . . . . rr_2bta 1 . 1 . 132 . 1 1 9 GLU CA C 73.979 -34.245 -39.186 . . . 1.0 . . . . . . . . . . . . A . 9 GLU CA . . . . . . . . . rr_2bta 1 . 1 . 133 . 1 1 9 GLU CB C 74.706 -35.069 -40.278 . . . 1.0 . . . . . . . . . . . . A . 9 GLU CB . . . . . . . . . rr_2bta 1 . 1 . 134 . 1 1 9 GLU CD C 75.319 -34.506 -42.685 . . . 1.0 . . . . . . . . . . . . A . 9 GLU CD . . . . . . . . . rr_2bta 1 . 1 . 135 . 1 1 9 GLU CG C 75.631 -34.255 -41.225 . . . 1.0 . . . . . . . . . . . . A . 9 GLU CG . . . . . . . . . rr_2bta 1 . 1 . 136 . 1 1 9 GLU H H 73.428 -32.365 -39.668 . . . 1.0 . . . . . . . . . . . . A . 9 GLU H . . . . . . . . . rr_2bta 1 . 1 . 137 . 1 1 9 GLU HA H 73.490 -34.865 -38.447 . . . 1.0 . . . . . . . . . . . . A . 9 GLU HA . . . . . . . . . rr_2bta 1 . 1 . 138 . 1 1 9 GLU HB2 H 75.332 -35.850 -39.785 . . . 1.0 . . . . . . . . . . . . A . 9 GLU HB2 . . . . . . . . . rr_2bta 1 . 1 . 139 . 1 1 9 GLU HB3 H 73.928 -35.598 -40.866 . . . 1.0 . . . . . . . . . . . . A . 9 GLU HB3 . . . . . . . . . rr_2bta 1 . 1 . 140 . 1 1 9 GLU HG2 H 75.520 -33.163 -41.060 . . . 1.0 . . . . . . . . . . . . A . 9 GLU HG2 . . . . . . . . . rr_2bta 1 . 1 . 141 . 1 1 9 GLU HG3 H 76.693 -34.527 -41.051 . . . 1.0 . . . . . . . . . . . . A . 9 GLU HG3 . . . . . . . . . rr_2bta 1 . 1 . 142 . 1 1 9 GLU N N 73.033 -33.283 -39.671 . . . 1.0 . . . . . . . . . . . . A . 9 GLU N . . . . . . . . . rr_2bta 1 . 1 . 143 . 1 1 9 GLU O O 74.875 -32.118 -38.701 . . . 1.0 . . . . . . . . . . . . A . 9 GLU O . . . . . . . . . rr_2bta 1 . 1 . 144 . 1 1 9 GLU OE1 O 75.359 -35.687 -43.119 . . . 1.0 . . . . . . . . . . . . A . 9 GLU OE1 . . . . . . . . . rr_2bta 1 . 1 . 145 . 1 1 9 GLU OE2 O 74.938 -33.530 -43.377 . . . 1.0 . . . . . . . . . . . . A . 9 GLU OE2 . . . . . . . . . rr_2bta 1 . 1 . 146 . 1 1 10 ASP C C 77.778 -32.311 -37.208 . . . 1.0 . . . . . . . . . . . . A . 10 ASP C . . . . . . . . . rr_2bta 1 . 1 . 147 . 1 1 10 ASP CA C 76.652 -33.211 -36.635 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CA . . . . . . . . . rr_2bta 1 . 1 . 148 . 1 1 10 ASP CB C 77.136 -34.338 -35.655 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CB . . . . . . . . . rr_2bta 1 . 1 . 149 . 1 1 10 ASP CG C 77.328 -35.716 -36.294 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CG . . . . . . . . . rr_2bta 1 . 1 . 150 . 1 1 10 ASP H H 75.857 -34.865 -37.478 . . . 1.0 . . . . . . . . . . . . A . 10 ASP H . . . . . . . . . rr_2bta 1 . 1 . 151 . 1 1 10 ASP HA H 76.022 -32.511 -36.075 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HA . . . . . . . . . rr_2bta 1 . 1 . 152 . 1 1 10 ASP HB2 H 78.079 -34.047 -35.155 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HB2 . . . . . . . . . rr_2bta 1 . 1 . 153 . 1 1 10 ASP HB3 H 76.359 -34.474 -34.875 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HB3 . . . . . . . . . rr_2bta 1 . 1 . 154 . 1 1 10 ASP N N 75.796 -33.859 -37.608 . . . 1.0 . . . . . . . . . . . . A . 10 ASP N . . . . . . . . . rr_2bta 1 . 1 . 155 . 1 1 10 ASP O O 78.944 -32.312 -36.816 . . . 1.0 . . . . . . . . . . . . A . 10 ASP O . . . . . . . . . rr_2bta 1 . 1 . 156 . 1 1 10 ASP OD1 O 76.312 -36.291 -36.787 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD1 . . . . . . . . . rr_2bta 1 . 1 . 157 . 1 1 10 ASP OD2 O 78.474 -36.220 -36.297 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD2 . . . . . . . . . rr_2bta 1 . 1 . 158 . 1 1 11 MET C C 77.232 -29.172 -38.985 . . . 1.0 . . . . . . . . . . . . A . 11 MET C . . . . . . . . . rr_2bta 1 . 1 . 159 . 1 1 11 MET CA C 78.159 -30.377 -38.746 . . . 1.0 . . . . . . . . . . . . A . 11 MET CA . . . . . . . . . rr_2bta 1 . 1 . 160 . 1 1 11 MET CB C 78.817 -30.910 -40.048 . . . 1.0 . . . . . . . . . . . . A . 11 MET CB . . . . . . . . . rr_2bta 1 . 1 . 161 . 1 1 11 MET CE C 79.332 -30.673 -43.196 . . . 1.0 . . . . . . . . . . . . A . 11 MET CE . . . . . . . . . rr_2bta 1 . 1 . 162 . 1 1 11 MET CG C 79.946 -30.028 -40.617 . . . 1.0 . . . . . . . . . . . . A . 11 MET CG . . . . . . . . . rr_2bta 1 . 1 . 163 . 1 1 11 MET H H 76.426 -31.521 -38.428 . . . 1.0 . . . . . . . . . . . . A . 11 MET H . . . . . . . . . rr_2bta 1 . 1 . 164 . 1 1 11 MET HA H 78.918 -30.065 -38.042 . . . 1.0 . . . . . . . . . . . . A . 11 MET HA . . . . . . . . . rr_2bta 1 . 1 . 165 . 1 1 11 MET HB2 H 79.257 -31.904 -39.803 . . . 1.0 . . . . . . . . . . . . A . 11 MET HB2 . . . . . . . . . rr_2bta 1 . 1 . 166 . 1 1 11 MET HB3 H 78.023 -31.082 -40.804 . . . 1.0 . . . . . . . . . . . . A . 11 MET HB3 . . . . . . . . . rr_2bta 1 . 1 . 167 . 1 1 11 MET HE1 H 78.822 -29.688 -43.159 . . . 1.0 . . . . . . . . . . . . A . 11 MET HE1 . . . . . . . . . rr_2bta 1 . 1 . 168 . 1 1 11 MET HE2 H 79.636 -30.869 -44.247 . . . 1.0 . . . . . . . . . . . . A . 11 MET HE2 . . . . . . . . . rr_2bta 1 . 1 . 169 . 1 1 11 MET HE3 H 78.587 -31.451 -42.917 . . . 1.0 . . . . . . . . . . . . A . 11 MET HE3 . . . . . . . . . rr_2bta 1 . 1 . 170 . 1 1 11 MET HG2 H 79.535 -29.024 -40.860 . . . 1.0 . . . . . . . . . . . . A . 11 MET HG2 . . . . . . . . . rr_2bta 1 . 1 . 171 . 1 1 11 MET HG3 H 80.697 -29.877 -39.810 . . . 1.0 . . . . . . . . . . . . A . 11 MET HG3 . . . . . . . . . rr_2bta 1 . 1 . 172 . 1 1 11 MET N N 77.389 -31.441 -38.153 . . . 1.0 . . . . . . . . . . . . A . 11 MET N . . . . . . . . . rr_2bta 1 . 1 . 173 . 1 1 11 MET O O 77.365 -28.417 -39.948 . . . 1.0 . . . . . . . . . . . . A . 11 MET O . . . . . . . . . rr_2bta 1 . 1 . 174 . 1 1 11 MET SD S 80.771 -30.713 -42.088 . . . 1.0 . . . . . . . . . . . . A . 11 MET SD . . . . . . . . . rr_2bta 1 . 1 . 175 . 1 1 12 MET C C 75.928 -26.989 -36.669 . . . 1.0 . . . . . . . . . . . . A . 12 MET C . . . . . . . . . rr_2bta 1 . 1 . 176 . 1 1 12 MET CA C 75.520 -27.700 -37.955 . . . 1.0 . . . . . . . . . . . . A . 12 MET CA . . . . . . . . . rr_2bta 1 . 1 . 177 . 1 1 12 MET CB C 73.981 -27.894 -37.993 . . . 1.0 . . . . . . . . . . . . A . 12 MET CB . . . . . . . . . rr_2bta 1 . 1 . 178 . 1 1 12 MET CE C 71.070 -28.735 -35.262 . . . 1.0 . . . . . . . . . . . . A . 12 MET CE . . . . . . . . . rr_2bta 1 . 1 . 179 . 1 1 12 MET CG C 73.285 -28.503 -36.764 . . . 1.0 . . . . . . . . . . . . A . 12 MET CG . . . . . . . . . rr_2bta 1 . 1 . 180 . 1 1 12 MET H H 76.084 -29.641 -37.348 . . . 1.0 . . . . . . . . . . . . A . 12 MET H . . . . . . . . . rr_2bta 1 . 1 . 181 . 1 1 12 MET HA H 75.794 -27.040 -38.767 . . . 1.0 . . . . . . . . . . . . A . 12 MET HA . . . . . . . . . rr_2bta 1 . 1 . 182 . 1 1 12 MET HB2 H 73.531 -26.881 -38.116 . . . 1.0 . . . . . . . . . . . . A . 12 MET HB2 . . . . . . . . . rr_2bta 1 . 1 . 183 . 1 1 12 MET HB3 H 73.734 -28.489 -38.899 . . . 1.0 . . . . . . . . . . . . A . 12 MET HB3 . . . . . . . . . rr_2bta 1 . 1 . 184 . 1 1 12 MET HE1 H 71.702 -29.497 -34.757 . . . 1.0 . . . . . . . . . . . . A . 12 MET HE1 . . . . . . . . . rr_2bta 1 . 1 . 185 . 1 1 12 MET HE2 H 71.238 -27.759 -34.758 . . . 1.0 . . . . . . . . . . . . A . 12 MET HE2 . . . . . . . . . rr_2bta 1 . 1 . 186 . 1 1 12 MET HE3 H 70.007 -29.020 -35.124 . . . 1.0 . . . . . . . . . . . . A . 12 MET HE3 . . . . . . . . . rr_2bta 1 . 1 . 187 . 1 1 12 MET HG2 H 73.720 -29.501 -36.539 . . . 1.0 . . . . . . . . . . . . A . 12 MET HG2 . . . . . . . . . rr_2bta 1 . 1 . 188 . 1 1 12 MET HG3 H 73.490 -27.860 -35.879 . . . 1.0 . . . . . . . . . . . . A . 12 MET HG3 . . . . . . . . . rr_2bta 1 . 1 . 189 . 1 1 12 MET N N 76.245 -28.966 -38.083 . . . 1.0 . . . . . . . . . . . . A . 12 MET N . . . . . . . . . rr_2bta 1 . 1 . 190 . 1 1 12 MET O O 75.670 -25.805 -36.441 . . . 1.0 . . . . . . . . . . . . A . 12 MET O . . . . . . . . . rr_2bta 1 . 1 . 191 . 1 1 12 MET SD S 71.484 -28.617 -37.022 . . . 1.0 . . . . . . . . . . . . A . 12 MET SD . . . . . . . . . rr_2bta 1 . 1 . 192 . 1 1 13 GLU C C 77.800 -26.314 -34.137 . . . 1.0 . . . . . . . . . . . . A . 13 GLU C . . . . . . . . . rr_2bta 1 . 1 . 193 . 1 1 13 GLU CA C 77.101 -27.632 -34.493 . . . 1.0 . . . . . . . . . . . . A . 13 GLU CA . . . . . . . . . rr_2bta 1 . 1 . 194 . 1 1 13 GLU CB C 78.075 -28.818 -34.252 . . . 1.0 . . . . . . . . . . . . A . 13 GLU CB . . . . . . . . . rr_2bta 1 . 1 . 195 . 1 1 13 GLU CD C 76.143 -30.574 -34.368 . . . 1.0 . . . . . . . . . . . . A . 13 GLU CD . . . . . . . . . rr_2bta 1 . 1 . 196 . 1 1 13 GLU CG C 77.394 -30.082 -33.652 . . . 1.0 . . . . . . . . . . . . A . 13 GLU CG . . . . . . . . . rr_2bta 1 . 1 . 197 . 1 1 13 GLU H H 76.560 -28.766 -36.040 . . . 1.0 . . . . . . . . . . . . A . 13 GLU H . . . . . . . . . rr_2bta 1 . 1 . 198 . 1 1 13 GLU HA H 76.266 -27.846 -33.843 . . . 1.0 . . . . . . . . . . . . A . 13 GLU HA . . . . . . . . . rr_2bta 1 . 1 . 199 . 1 1 13 GLU HB2 H 78.557 -29.083 -35.219 . . . 1.0 . . . . . . . . . . . . A . 13 GLU HB2 . . . . . . . . . rr_2bta 1 . 1 . 200 . 1 1 13 GLU HB3 H 78.883 -28.526 -33.544 . . . 1.0 . . . . . . . . . . . . A . 13 GLU HB3 . . . . . . . . . rr_2bta 1 . 1 . 201 . 1 1 13 GLU HG2 H 78.111 -30.928 -33.640 . . . 1.0 . . . . . . . . . . . . A . 13 GLU HG2 . . . . . . . . . rr_2bta 1 . 1 . 202 . 1 1 13 GLU HG3 H 77.090 -29.870 -32.605 . . . 1.0 . . . . . . . . . . . . A . 13 GLU HG3 . . . . . . . . . rr_2bta 1 . 1 . 203 . 1 1 13 GLU N N 76.575 -27.786 -35.815 . . . 1.0 . . . . . . . . . . . . A . 13 GLU N . . . . . . . . . rr_2bta 1 . 1 . 204 . 1 1 13 GLU O O 77.710 -25.834 -33.007 . . . 1.0 . . . . . . . . . . . . A . 13 GLU O . . . . . . . . . rr_2bta 1 . 1 . 205 . 1 1 13 GLU OE1 O 76.003 -30.346 -35.598 . . . 1.0 . . . . . . . . . . . . A . 13 GLU OE1 . . . . . . . . . rr_2bta 1 . 1 . 206 . 1 1 13 GLU OE2 O 75.298 -31.204 -33.685 . . . 1.0 . . . . . . . . . . . . A . 13 GLU OE2 . . . . . . . . . rr_2bta 1 . 1 . 207 . 1 1 14 GLU C C 79.298 -23.363 -34.708 . . . 1.0 . . . . . . . . . . . . A . 14 GLU C . . . . . . . . . rr_2bta 1 . 1 . 208 . 1 1 14 GLU CA C 79.667 -24.833 -34.732 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CA . . . . . . . . . rr_2bta 1 . 1 . 209 . 1 1 14 GLU CB C 80.773 -25.166 -35.767 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CB . . . . . . . . . rr_2bta 1 . 1 . 210 . 1 1 14 GLU CD C 79.494 -24.939 -38.138 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CD . . . . . . . . . rr_2bta 1 . 1 . 211 . 1 1 14 GLU CG C 80.663 -24.587 -37.217 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CG . . . . . . . . . rr_2bta 1 . 1 . 212 . 1 1 14 GLU H H 78.640 -25.935 -36.048 . . . 1.0 . . . . . . . . . . . . A . 14 GLU H . . . . . . . . . rr_2bta 1 . 1 . 213 . 1 1 14 GLU HA H 80.004 -25.054 -33.741 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HA . . . . . . . . . rr_2bta 1 . 1 . 214 . 1 1 14 GLU HB2 H 81.724 -24.794 -35.345 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HB2 . . . . . . . . . rr_2bta 1 . 1 . 215 . 1 1 14 GLU HB3 H 80.863 -26.273 -35.835 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HB3 . . . . . . . . . rr_2bta 1 . 1 . 216 . 1 1 14 GLU HG2 H 80.659 -23.485 -37.145 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HG2 . . . . . . . . . rr_2bta 1 . 1 . 217 . 1 1 14 GLU HG3 H 81.564 -24.918 -37.763 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HG3 . . . . . . . . . rr_2bta 1 . 1 . 218 . 1 1 14 GLU N N 78.601 -25.727 -35.052 . . . 1.0 . . . . . . . . . . . . A . 14 GLU N . . . . . . . . . rr_2bta 1 . 1 . 219 . 1 1 14 GLU O O 79.783 -22.568 -33.904 . . . 1.0 . . . . . . . . . . . . A . 14 GLU O . . . . . . . . . rr_2bta 1 . 1 . 220 . 1 1 14 GLU OE1 O 78.560 -25.647 -37.720 . . . 1.0 . . . . . . . . . . . . A . 14 GLU OE1 . . . . . . . . . rr_2bta 1 . 1 . 221 . 1 1 14 GLU OE2 O 79.493 -24.439 -39.295 . . . 1.0 . . . . . . . . . . . . A . 14 GLU OE2 . . . . . . . . . rr_2bta 1 . 1 . 222 . 1 1 15 ASN C C 77.021 -20.953 -35.048 . . . 1.0 . . . . . . . . . . . . A . 15 ASN C . . . . . . . . . rr_2bta 1 . 1 . 223 . 1 1 15 ASN CA C 78.135 -21.580 -35.948 . . . 1.0 . . . . . . . . . . . . A . 15 ASN CA . . . . . . . . . rr_2bta 1 . 1 . 224 . 1 1 15 ASN CB C 77.749 -21.523 -37.446 . . . 1.0 . . . . . . . . . . . . A . 15 ASN CB . . . . . . . . . rr_2bta 1 . 1 . 225 . 1 1 15 ASN CG C 78.059 -20.187 -38.102 . . . 1.0 . . . . . . . . . . . . A . 15 ASN CG . . . . . . . . . rr_2bta 1 . 1 . 226 . 1 1 15 ASN H H 78.032 -23.719 -36.157 . . . 1.0 . . . . . . . . . . . . A . 15 ASN H . . . . . . . . . rr_2bta 1 . 1 . 227 . 1 1 15 ASN HA H 79.041 -21.009 -35.787 . . . 1.0 . . . . . . . . . . . . A . 15 ASN HA . . . . . . . . . rr_2bta 1 . 1 . 228 . 1 1 15 ASN HB2 H 78.331 -22.301 -37.986 . . . 1.0 . . . . . . . . . . . . A . 15 ASN HB2 . . . . . . . . . rr_2bta 1 . 1 . 229 . 1 1 15 ASN HB3 H 76.671 -21.747 -37.559 . . . 1.0 . . . . . . . . . . . . A . 15 ASN HB3 . . . . . . . . . rr_2bta 1 . 1 . 230 . 1 1 15 ASN HD21 H 77.652 -20.977 -39.943 . . . 1.0 . . . . . . . . . . . . A . 15 ASN HD21 . . . . . . . . . rr_2bta 1 . 1 . 231 . 1 1 15 ASN HD22 H 78.221 -19.338 -39.930 . . . 1.0 . . . . . . . . . . . . A . 15 ASN HD22 . . . . . . . . . rr_2bta 1 . 1 . 232 . 1 1 15 ASN N N 78.412 -22.970 -35.617 . . . 1.0 . . . . . . . . . . . . A . 15 ASN N . . . . . . . . . rr_2bta 1 . 1 . 233 . 1 1 15 ASN ND2 N 77.910 -20.149 -39.446 . . . 1.0 . . . . . . . . . . . . A . 15 ASN ND2 . . . . . . . . . rr_2bta 1 . 1 . 234 . 1 1 15 ASN O O 75.966 -20.504 -35.499 . . . 1.0 . . . . . . . . . . . . A . 15 ASN O . . . . . . . . . rr_2bta 1 . 1 . 235 . 1 1 15 ASN OD1 O 78.451 -19.206 -37.473 . . . 1.0 . . . . . . . . . . . . A . 15 ASN OD1 . . . . . . . . . rr_2bta 1 . 1 . 236 . 1 1 16 NH2 HN1 H 78.095 -21.380 -33.388 . . . 1.0 . . . . . . . . . . . . A . 16 NH2 HN1 . . . . . . . . . rr_2bta 1 . 1 . 237 . 1 1 16 NH2 HN2 H 76.547 -20.563 -33.134 . . . 1.0 . . . . . . . . . . . . A . 16 NH2 HN2 . . . . . . . . . rr_2bta 1 . 1 . 238 . 1 1 16 NH2 N N 77.261 -20.933 -33.716 . . . 1.0 . . . . . . . . . . . . A . 16 NH2 N . . . . . . . . . rr_2bta 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID rr_2bta _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 2bta.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_2bta 1 1 2bta.mr . . XPLOR/CNS 2 distance NOE simple 67 rr_2bta 1 1 2bta.mr . . n/a 3 comment 'Not applicable' 'Not applicable' 0 rr_2bta 1 1 2bta.mr . . 'MR format' 4 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_2bta 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_2bta _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . rr_2bta 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 2 2 GLU HA H . . . 1 1 3 3 GLU H H . . . . . 2.4 1.8 2.7 . . . . . A . 2 GLU HA . . A . 3 GLU H . . . 2 . HA . . . . . 3 . HN . . rr_2bta 1 2 1 . . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HA H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU H . . A . 3 GLU HA . . . 3 . HN . . . . . 3 . HA . . rr_2bta 1 3 1 OR . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HG2 H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU H . . A . 3 GLU HG2 . . . 3 . HN . . . . . 3 . HG* . . rr_2bta 1 3 2 OR . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HG3 H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU H . . A . 3 GLU HG3 . . . 3 . HN . . . . . 3 . HG* . . rr_2bta 1 4 1 . . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU H . . A . 3 GLU HB3 . . . 3 . HN . . . . . 3 . HB1 . . rr_2bta 1 5 1 . . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU H . . A . 3 GLU HB2 . . . 3 . HN . . . . . 3 . HB2 . . rr_2bta 1 6 1 . . 1 1 3 3 GLU HA H . . . 1 1 4 4 LEU H H . . . . . 2.8 1.8 3.3 . . . . . A . 3 GLU HA . . A . 4 LEU H . . . 3 . HA . . . . . 4 . HN . . rr_2bta 1 7 1 OR . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 4 LEU H . . A . 4 LEU HB2 . . . 4 . HN . . . . . 4 . HB* . . rr_2bta 1 7 2 OR . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 4 LEU H . . A . 4 LEU HB3 . . . 4 . HN . . . . . 4 . HB* . . rr_2bta 1 8 1 . . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HB2 . . . 5 . HN . . . . . 5 . HB2 . . rr_2bta 1 9 1 . . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HB3 . . . 5 . HN . . . . . 5 . HB1 . . rr_2bta 1 10 1 OR . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HE22 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HE22 . . . 5 . HN . . . . . 5 . HE2* . . rr_2bta 1 10 2 OR . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HE21 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HE21 . . . 5 . HN . . . . . 5 . HE2* . . rr_2bta 1 11 1 OR . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HG2 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HG2 . . . 5 . HN . . . . . 5 . HG* . . rr_2bta 1 11 2 OR . 1 1 5 5 GLN H H . . . 1 1 5 5 GLN HG3 H . . . . . 2.8 1.8 3.3 . . . . . A . 5 GLN H . . A . 5 GLN HG3 . . . 5 . HN . . . . . 5 . HG* . . rr_2bta 1 12 1 . . 1 1 9 9 GLU H H . . . 1 1 9 9 GLU HA H . . . . . 2.8 1.8 3.3 . . . . . A . 9 GLU H . . A . 9 GLU HA . . . 9 . HN . . . . . 9 . HA . . rr_2bta 1 13 1 . . 1 1 9 9 GLU HA H . . . 1 1 10 10 ASP H H . . . . . 2.8 1.8 3.3 . . . . . A . 9 GLU HA . . A . 10 ASP H . . . 9 . HA . . . . . 10 . HN . . rr_2bta 1 14 1 . . 1 1 14 14 GLU H H . . . 1 1 14 14 GLU HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 14 GLU H . . A . 14 GLU HB2 . . . 14 . HN . . . . . 14 . HB2 . . rr_2bta 1 15 1 . . 1 1 14 14 GLU H H . . . 1 1 14 14 GLU HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 14 GLU H . . A . 14 GLU HB3 . . . 14 . HN . . . . . 14 . HB1 . . rr_2bta 1 16 1 OR . 1 1 14 14 GLU H H . . . 1 1 14 14 GLU HG2 H . . . . . 2.8 1.8 3.3 . . . . . A . 14 GLU H . . A . 14 GLU HG2 . . . 14 . HN . . . . . 14 . HG* . . rr_2bta 1 16 2 OR . 1 1 14 14 GLU H H . . . 1 1 14 14 GLU HG3 H . . . . . 2.8 1.8 3.3 . . . . . A . 14 GLU H . . A . 14 GLU HG3 . . . 14 . HN . . . . . 14 . HG* . . rr_2bta 1 17 1 . . 1 1 14 14 GLU HA H . . . 1 1 15 15 ASN H H . . . . . 2.8 1.8 3.3 . . . . . A . 14 GLU HA . . A . 15 ASN H . . . 14 . HA . . . . . 15 . HN . . rr_2bta 1 18 1 . . 1 1 15 15 ASN HA H . . . 1 1 15 15 ASN HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 15 ASN HA . . A . 15 ASN HB2 . . . 15 . HA . . . . . 15 . HB2 . . rr_2bta 1 19 1 . . 1 1 15 15 ASN HA H . . . 1 1 15 15 ASN HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 15 ASN HA . . A . 15 ASN HB3 . . . 15 . HA . . . . . 15 . HB1 . . rr_2bta 1 20 1 . . 1 1 15 15 ASN H H . . . 1 1 15 15 ASN HB2 H . . . . . 2.8 1.8 3.3 . . . . . A . 15 ASN H . . A . 15 ASN HB2 . . . 15 . HN . . . . . 15 . HB2 . . rr_2bta 1 21 1 . . 1 1 15 15 ASN H H . . . 1 1 15 15 ASN HB3 H . . . . . 2.8 1.8 3.3 . . . . . A . 15 ASN H . . A . 15 ASN HB3 . . . 15 . HN . . . . . 15 . HB1 . . rr_2bta 1 22 1 . . 1 1 1 1 MET HA H . . . 1 1 1 1 MET HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 1 MET HA . . A . 1 MET HB2 . . . 1 . HA . . . . . 1 . HB2 . . rr_2bta 1 23 1 . . 1 1 1 1 MET HA H . . . 1 1 1 1 MET HB3 H . . . . . 4.5 1.8 5.0 . . . . . A . 1 MET HA . . A . 1 MET HB3 . . . 1 . HA . . . . . 1 . HB1 . . rr_2bta 1 24 1 . . 1 1 1 1 MET HA H . . . 1 1 1 1 MET HG2 H . . . . . 4.5 1.8 5.0 . . . . . A . 1 MET HA . . A . 1 MET HG2 . . . 1 . HA . . . . . 1 . HG2 . . rr_2bta 1 25 1 . . 1 1 1 1 MET HA H . . . 1 1 1 1 MET HG3 H . . . . . 4.5 1.8 5.0 . . . . . A . 1 MET HA . . A . 1 MET HG3 . . . 1 . HA . . . . . 1 . HG1 . . rr_2bta 1 26 1 . . 1 1 1 1 MET HA H . . . 1 1 2 2 GLU H H . . . . . 4.5 1.8 5.0 . . . . . A . 1 MET HA . . A . 2 GLU H . . . 1 . HA . . . . . 2 . HN . . rr_2bta 1 27 1 . . 1 1 3 3 GLU H H . . . 1 1 4 4 LEU H H . . . . . 4.5 1.8 5.0 . . . . . A . 3 GLU H . . A . 4 LEU H . . . 3 . HN . . . . . 4 . HN . . rr_2bta 1 28 1 . . 1 1 4 4 LEU HA H . . . 1 1 4 4 LEU MD2 H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU HA . . A . 4 LEU MD2 . . . 4 . HA . . . . . 4 . HD2* . . rr_2bta 1 29 1 . . 1 1 4 4 LEU HA H . . . 1 1 4 4 LEU MD1 H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU HA . . A . 4 LEU MD1 . . . 4 . HA . . . . . 4 . HD1* . . rr_2bta 1 30 1 . . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU MD2 H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU H . . A . 4 LEU MD2 . . . 4 . HN . . . . . 4 . HD2* . . rr_2bta 1 31 1 . . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU MD1 H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU H . . A . 4 LEU MD1 . . . 4 . HN . . . . . 4 . HD1* . . rr_2bta 1 32 1 . . 1 1 4 4 LEU MD1 H . . . 1 1 8 8 TYR QE H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD1 . . A . 8 TYR QE . . . 4 . HD1* . . . . . 8 . HE* . . rr_2bta 1 33 1 . . 1 1 4 4 LEU MD2 H . . . 1 1 8 8 TYR QE H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD2 . . A . 8 TYR QE . . . 4 . HD2* . . . . . 8 . HE* . . rr_2bta 1 34 1 . . 1 1 4 4 LEU MD1 H . . . 1 1 8 8 TYR QD H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD1 . . A . 8 TYR QD . . . 4 . HD1* . . . . . 8 . HD* . . rr_2bta 1 35 1 . . 1 1 4 4 LEU MD2 H . . . 1 1 8 8 TYR QD H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD2 . . A . 8 TYR QD . . . 4 . HD2* . . . . . 8 . HD* . . rr_2bta 1 36 1 . . 1 1 4 4 LEU MD2 H . . . 1 1 8 8 TYR HA H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD2 . . A . 8 TYR HA . . . 4 . HD2* . . . . . 8 . HA . . rr_2bta 1 37 1 . . 1 1 4 4 LEU MD1 H . . . 1 1 8 8 TYR HA H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU MD1 . . A . 8 TYR HA . . . 4 . HD1* . . . . . 8 . HA . . rr_2bta 1 38 1 . . 1 1 5 5 GLN HA H . . . 1 1 6 6 ASP HA H . . . . . 4.5 1.8 5.0 . . . . . A . 5 GLN HA . . A . 6 ASP HA . . . 5 . HA . . . . . 6 . HA . . rr_2bta 1 39 1 . . 1 1 7 7 ASP H H . . . 1 1 7 7 ASP HA H . . . . . 4.5 1.8 5.0 . . . . . A . 7 ASP H . . A . 7 ASP HA . . . 7 . HN . . . . . 7 . HA . . rr_2bta 1 40 1 . . 1 1 4 4 LEU HA H . . . 1 1 8 8 TYR QD H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU HA . . A . 8 TYR QD . . . 4 . HA . . . . . 8 . HD* . . rr_2bta 1 41 1 . . 1 1 4 4 LEU HA H . . . 1 1 8 8 TYR QE H . . . . . 4.5 1.8 5.0 . . . . . A . 4 LEU HA . . A . 8 TYR QE . . . 4 . HA . . . . . 8 . HE* . . rr_2bta 1 42 1 OR . 1 1 8 8 TYR HA H . . . 1 1 8 8 TYR HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR HA . . A . 8 TYR HB2 . . . 8 . HA . . . . . 8 . HB* . . rr_2bta 1 42 2 OR . 1 1 8 8 TYR HA H . . . 1 1 8 8 TYR HB3 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR HA . . A . 8 TYR HB3 . . . 8 . HA . . . . . 8 . HB* . . rr_2bta 1 43 1 . . 1 1 8 8 TYR QD H . . . 1 1 8 8 TYR H H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 8 TYR H . . . 8 . HD* . . . . . 8 . HN . . rr_2bta 1 44 1 . . 1 1 8 8 TYR QE H . . . 1 1 8 8 TYR HA H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 8 TYR HA . . . 8 . HE* . . . . . 8 . HA . . rr_2bta 1 45 1 . . 1 1 8 8 TYR QD H . . . 1 1 8 8 TYR HA H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 8 TYR HA . . . 8 . HD* . . . . . 8 . HA . . rr_2bta 1 46 1 OR . 1 1 8 8 TYR H H . . . 1 1 8 8 TYR HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR H . . A . 8 TYR HB2 . . . 8 . HN . . . . . 8 . HB* . . rr_2bta 1 46 2 OR . 1 1 8 8 TYR HB3 H . . . 1 1 8 8 TYR H H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR HB3 . . A . 8 TYR H . . . 8 . HB* . . . . . 8 . HN . . rr_2bta 1 47 1 OR . 1 1 8 8 TYR QE H . . . 1 1 8 8 TYR HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 8 TYR HB2 . . . 8 . HE* . . . . . 8 . HB* . . rr_2bta 1 47 2 OR . 1 1 8 8 TYR QE H . . . 1 1 8 8 TYR HB3 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 8 TYR HB3 . . . 8 . HE* . . . . . 8 . HB* . . rr_2bta 1 48 1 OR . 1 1 8 8 TYR QD H . . . 1 1 8 8 TYR HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 8 TYR HB2 . . . 8 . HD* . . . . . 8 . HB* . . rr_2bta 1 48 2 OR . 1 1 8 8 TYR QD H . . . 1 1 8 8 TYR HB3 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 8 TYR HB3 . . . 8 . HD* . . . . . 8 . HB* . . rr_2bta 1 49 1 . . 1 1 9 9 GLU H H . . . 1 1 8 8 TYR H H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU H . . A . 8 TYR H . . . 9 . HN . . . . . 8 . HN . . rr_2bta 1 50 1 . . 1 1 9 9 GLU H H . . . 1 1 8 8 TYR HA H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU H . . A . 8 TYR HA . . . 9 . HN . . . . . 8 . HA . . rr_2bta 1 51 1 . . 1 1 9 9 GLU HA H . . . 1 1 8 8 TYR H H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU HA . . A . 8 TYR H . . . 9 . HA . . . . . 8 . HN . . rr_2bta 1 52 1 . . 1 1 9 9 GLU HA H . . . 1 1 8 8 TYR QD H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU HA . . A . 8 TYR QD . . . 9 . HA . . . . . 8 . HD* . . rr_2bta 1 53 1 . . 1 1 9 9 GLU HA H . . . 1 1 8 8 TYR QE H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU HA . . A . 8 TYR QE . . . 9 . HA . . . . . 8 . HE* . . rr_2bta 1 54 1 . . 1 1 8 8 TYR QD H . . . 1 1 10 10 ASP HA H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 10 ASP HA . . . 8 . HD* . . . . . 10 . HA . . rr_2bta 1 55 1 . . 1 1 8 8 TYR QE H . . . 1 1 10 10 ASP HA H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 10 ASP HA . . . 8 . HE* . . . . . 10 . HA . . rr_2bta 1 56 1 OR . 1 1 8 8 TYR QD H . . . 1 1 12 12 MET HG2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 12 MET HG2 . . . 8 . HD* . . . . . 12 . HG* . . rr_2bta 1 56 2 OR . 1 1 8 8 TYR QD H . . . 1 1 12 12 MET HG3 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 12 MET HG3 . . . 8 . HD* . . . . . 12 . HG* . . rr_2bta 1 57 1 OR . 1 1 8 8 TYR QE H . . . 1 1 12 12 MET HG2 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 12 MET HG2 . . . 8 . HE* . . . . . 12 . HG* . . rr_2bta 1 57 2 OR . 1 1 8 8 TYR QE H . . . 1 1 12 12 MET HG3 H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 12 MET HG3 . . . 8 . HE* . . . . . 12 . HG* . . rr_2bta 1 58 1 OR . 1 1 12 12 MET ME H . . . 1 1 8 8 TYR HB2 H . . . . . 4.5 1.8 5.0 . . . . . A . 12 MET ME . . A . 8 TYR HB2 . . . 12 . HE* . . . . . 8 . HB* . . rr_2bta 1 58 2 OR . 1 1 8 8 TYR HB3 H . . . 1 1 12 12 MET ME H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR HB3 . . A . 12 MET ME . . . 8 . HB* . . . . . 12 . HE* . . rr_2bta 1 59 1 . . 1 1 8 8 TYR QD H . . . 1 1 12 12 MET ME H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QD . . A . 12 MET ME . . . 8 . HD* . . . . . 12 . HE* . . rr_2bta 1 60 1 . . 1 1 8 8 TYR QE H . . . 1 1 12 12 MET ME H . . . . . 4.5 1.8 5.0 . . . . . A . 8 TYR QE . . A . 12 MET ME . . . 8 . HE* . . . . . 12 . HE* . . rr_2bta 1 61 1 OR . 1 1 9 9 GLU H H . . . 1 1 9 9 GLU HG2 H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU H . . A . 9 GLU HG2 . . . 9 . HN . . . . . 9 . HG* . . rr_2bta 1 61 2 OR . 1 1 9 9 GLU H H . . . 1 1 9 9 GLU HG3 H . . . . . 4.5 1.8 5.0 . . . . . A . 9 GLU H . . A . 9 GLU HG3 . . . 9 . HN . . . . . 9 . HG* . . rr_2bta 1 62 1 . . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HA H . . . . . 4.5 1.8 5.0 . . . . . A . 10 ASP H . . A . 10 ASP HA . . . 10 . HN . . . . . 10 . HA . . rr_2bta 1 63 1 . . 1 1 10 10 ASP HA H . . . 1 1 13 13 GLU HA H . . . . . 4.5 1.8 5.0 . . . . . A . 10 ASP HA . . A . 13 GLU HA . . . 10 . HA . . . . . 13 . HA . . rr_2bta 1 64 1 . . 1 1 14 14 GLU HA H . . . 1 1 15 15 ASN HA H . . . . . 4.5 1.8 5.0 . . . . . A . 14 GLU HA . . A . 15 ASN HA . . . 14 . HA . . . . . 15 . HA . . rr_2bta 1 65 1 . . 1 1 14 14 GLU H H . . . 1 1 13 13 GLU H H . . . . . 4.5 1.8 5.0 . . . . . A . 14 GLU H . . A . 13 GLU H . . . 14 . HN . . . . . 13 . HN . . rr_2bta 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 '* Strong (1.8 - 2.7 Angstroms) *' 1 1 1 1 rr_2bta 1 2 '* Medium (1.8 - 3.3 Angstroms) *' 3 1 3 1 rr_2bta 1 3 '* Weak (1.8 - 5.0 Angstroms) *' 24 1 24 1 rr_2bta 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 66 1 "Not handling restraint 66, item 1, resonance(s) ' .15.H1' (nmrStar names) not linked" rr_2bta 1 2 2 66 1 "Not handling restraint 66, item 1, resonance(s) ' .15.H1' (nmrStar names) not linked" rr_2bta 1 3 2 67 1 "Not handling restraint 67, item 1, resonance(s) ' .15.H2' (nmrStar names) not linked" rr_2bta 1 4 2 67 1 "Not handling restraint 67, item 1, resonance(s) ' .15.H2' (nmrStar names) not linked" rr_2bta 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_2bta _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 ANION EXCHANGE 13-NOV-95 2BTA *TITLE NMR STUDY OF N-TERMINAL HUMAN BAND 3 PEPTIDE, *TITLE 2 RESIDUES 1 - 15 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: BAND 3 PEPTIDE; *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: B3P; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: C-TERMINAL AMIDATION, NON-ACETYLATED *COMPND 7 N-TERMINUS *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 CELL: ERYTHROCYTE *KEYWDS ANION EXCHANGE, PHOSPHORYLATION, LIPOPROTEIN *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR M.L.SCHNEIDER,C.B.POST *REVDAT 1 10-JUN-96 2BTA 0 REMARK Band 3 Peptide (B3P) distance restraints in XPLOR format REMARK Distance restraints are for B3P when bound to aldolase set message=on echo=off end ; 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_2bta _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 'set message=on echo=on end' save_