data_Remediated_restraints_file_for_PDB_entry_1fre # This BMRB archive file contains, for PDB entry 1fre: # # - 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_1fre _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1fre' _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 1fre' _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 1fre 'Master copy' rr_1fre stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1fre _Assembly.ID 1 _Assembly.Name 1fre _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 4920.8398 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 'NUCLEAR FACTOR XNF7' 1 $NUCLEAR_FACTOR_XNF7 A . no . . . . . . rr_1fre 1 2 'ZINC ION' 2 $ZINC_ION B . no . . . . . . rr_1fre 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NUCLEAR_FACTOR_XNF7 _Entity.Sf_category entity _Entity.Sf_framecode NUCLEAR_FACTOR_XNF7 _Entity.Entry_ID rr_1fre _Entity.ID 1 _Entity.Name NUCLEAR_FACTOR_XNF7 _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code ; RPLEKCSEHDERLKLYCKDD GTLSCVICRDSLKHASHNFL PI ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Number_of_monomers 42 _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 4855.4598 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 . ARG . rr_1fre 1 2 . PRO . rr_1fre 1 3 . LEU . rr_1fre 1 4 . GLU . rr_1fre 1 5 . LYS . rr_1fre 1 6 . CYS . rr_1fre 1 7 . SER . rr_1fre 1 8 . GLU . rr_1fre 1 9 . HIS . rr_1fre 1 10 . ASP . rr_1fre 1 11 . GLU . rr_1fre 1 12 . ARG . rr_1fre 1 13 . LEU . rr_1fre 1 14 . LYS . rr_1fre 1 15 . LEU . rr_1fre 1 16 . TYR . rr_1fre 1 17 . CYS . rr_1fre 1 18 . LYS . rr_1fre 1 19 . ASP . rr_1fre 1 20 . ASP . rr_1fre 1 21 . GLY . rr_1fre 1 22 . THR . rr_1fre 1 23 . LEU . rr_1fre 1 24 . SER . rr_1fre 1 25 . CYS . rr_1fre 1 26 . VAL . rr_1fre 1 27 . ILE . rr_1fre 1 28 . CYS . rr_1fre 1 29 . ARG . rr_1fre 1 30 . ASP . rr_1fre 1 31 . SER . rr_1fre 1 32 . LEU . rr_1fre 1 33 . LYS . rr_1fre 1 34 . HIS . rr_1fre 1 35 . ALA . rr_1fre 1 36 . SER . rr_1fre 1 37 . HIS . rr_1fre 1 38 . ASN . rr_1fre 1 39 . PHE . rr_1fre 1 40 . LEU . rr_1fre 1 41 . PRO . rr_1fre 1 42 . ILE . rr_1fre 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 . ARG 1 1 rr_1fre 1 . PRO 2 2 rr_1fre 1 . LEU 3 3 rr_1fre 1 . GLU 4 4 rr_1fre 1 . LYS 5 5 rr_1fre 1 . CYS 6 6 rr_1fre 1 . SER 7 7 rr_1fre 1 . GLU 8 8 rr_1fre 1 . HIS 9 9 rr_1fre 1 . ASP 10 10 rr_1fre 1 . GLU 11 11 rr_1fre 1 . ARG 12 12 rr_1fre 1 . LEU 13 13 rr_1fre 1 . LYS 14 14 rr_1fre 1 . LEU 15 15 rr_1fre 1 . TYR 16 16 rr_1fre 1 . CYS 17 17 rr_1fre 1 . LYS 18 18 rr_1fre 1 . ASP 19 19 rr_1fre 1 . ASP 20 20 rr_1fre 1 . GLY 21 21 rr_1fre 1 . THR 22 22 rr_1fre 1 . LEU 23 23 rr_1fre 1 . SER 24 24 rr_1fre 1 . CYS 25 25 rr_1fre 1 . VAL 26 26 rr_1fre 1 . ILE 27 27 rr_1fre 1 . CYS 28 28 rr_1fre 1 . ARG 29 29 rr_1fre 1 . ASP 30 30 rr_1fre 1 . SER 31 31 rr_1fre 1 . LEU 32 32 rr_1fre 1 . LYS 33 33 rr_1fre 1 . HIS 34 34 rr_1fre 1 . ALA 35 35 rr_1fre 1 . SER 36 36 rr_1fre 1 . HIS 37 37 rr_1fre 1 . ASN 38 38 rr_1fre 1 . PHE 39 39 rr_1fre 1 . LEU 40 40 rr_1fre 1 . PRO 41 41 rr_1fre 1 . ILE 42 42 rr_1fre 1 stop_ save_ save_ZINC_ION _Entity.Sf_category entity _Entity.Sf_framecode ZINC_ION _Entity.Entry_ID rr_1fre _Entity.ID 2 _Entity.Name ZINC_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 ZN _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 . ZN . rr_1fre 2 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID rr_1fre _Chem_comp.ID ZN _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.PDB_code ZN _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.38 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_1fre _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_1fre _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_1fre 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_1fre 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 4 GLU C C 2.122 6.227 -1.332 . . . 1.0 . . . . . . . . . . . . A . 4 GLU C . . . . . . . . . rr_1fre 1 . 1 . 2 . 1 1 4 GLU CA C 0.867 6.022 -2.185 . . . 1.0 . . . . . . . . . . . . A . 4 GLU CA . . . . . . . . . rr_1fre 1 . 1 . 3 . 1 1 4 GLU CB C 1.029 4.774 -3.059 . . . 1.0 . . . . . . . . . . . . A . 4 GLU CB . . . . . . . . . rr_1fre 1 . 1 . 4 . 1 1 4 GLU CD C 1.587 4.385 -5.463 . . . 1.0 . . . . . . . . . . . . A . 4 GLU CD . . . . . . . . . rr_1fre 1 . 1 . 5 . 1 1 4 GLU CG C 2.045 5.058 -4.167 . . . 1.0 . . . . . . . . . . . . A . 4 GLU CG . . . . . . . . . rr_1fre 1 . 1 . 6 . 1 1 4 GLU N N 0.674 7.196 -3.064 . . . 1.0 . . . . . . . . . . . . A . 4 GLU N . . . . . . . . . rr_1fre 1 . 1 . 7 . 1 1 4 GLU O O 3.218 6.339 -1.844 . . . 1.0 . . . . . . . . . . . . A . 4 GLU O . . . . . . . . . rr_1fre 1 . 1 . 8 . 1 1 4 GLU OE1 O 1.357 3.187 -5.436 . . . 1.0 . . . . . . . . . . . . A . 4 GLU OE1 . . . . . . . . . rr_1fre 1 . 1 . 9 . 1 1 4 GLU OE2 O 1.475 5.080 -6.460 . . . 1.0 . . . . . . . . . . . . A . 4 GLU OE2 . . . . . . . . . rr_1fre 1 . 1 . 10 . 1 1 5 LYS C C 4.036 5.204 0.700 . . . 1.0 . . . . . . . . . . . . A . 5 LYS C . . . . . . . . . rr_1fre 1 . 1 . 11 . 1 1 5 LYS CA C 3.169 6.448 0.835 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CA . . . . . . . . . rr_1fre 1 . 1 . 12 . 1 1 5 LYS CB C 2.740 6.623 2.295 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CB . . . . . . . . . rr_1fre 1 . 1 . 13 . 1 1 5 LYS CD C 3.689 7.741 4.318 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CD . . . . . . . . . rr_1fre 1 . 1 . 14 . 1 1 5 LYS CE C 5.077 8.330 4.576 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CE . . . . . . . . . rr_1fre 1 . 1 . 15 . 1 1 5 LYS CG C 3.319 7.928 2.846 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CG . . . . . . . . . rr_1fre 1 . 1 . 16 . 1 1 5 LYS N N 1.977 6.267 -0.032 . . . 1.0 . . . . . . . . . . . . A . 5 LYS N . . . . . . . . . rr_1fre 1 . 1 . 17 . 1 1 5 LYS NZ N 5.026 9.216 5.774 . . . 1.0 . . . . . . . . . . . . A . 5 LYS NZ . . . . . . . . . rr_1fre 1 . 1 . 18 . 1 1 5 LYS O O 4.995 5.205 -0.044 . . . 1.0 . . . . . . . . . . . . A . 5 LYS O . . . . . . . . . rr_1fre 1 . 1 . 19 . 1 1 6 CYS C C 5.799 3.077 0.680 . . . 1.0 . . . . . . . . . . . . A . 6 CYS C . . . . . . . . . rr_1fre 1 . 1 . 20 . 1 1 6 CYS CA C 4.445 2.848 1.349 . . . 1.0 . . . . . . . . . . . . A . 6 CYS CA . . . . . . . . . rr_1fre 1 . 1 . 21 . 1 1 6 CYS CB C 3.634 1.812 0.551 . . . 1.0 . . . . . . . . . . . . A . 6 CYS CB . . . . . . . . . rr_1fre 1 . 1 . 22 . 1 1 6 CYS N N 3.680 4.146 1.408 . . . 1.0 . . . . . . . . . . . . A . 6 CYS N . . . . . . . . . rr_1fre 1 . 1 . 23 . 1 1 6 CYS O O 6.037 2.651 -0.429 . . . 1.0 . . . . . . . . . . . . A . 6 CYS O . . . . . . . . . rr_1fre 1 . 1 . 24 . 1 1 6 CYS SG S 3.565 0.225 1.440 . . . 1.0 . . . . . . . . . . . . A . 6 CYS SG . . . . . . . . . rr_1fre 1 . 1 . 25 . 1 1 7 SER C C 9.036 3.090 1.205 . . . 1.0 . . . . . . . . . . . . A . 7 SER C . . . . . . . . . rr_1fre 1 . 1 . 26 . 1 1 7 SER CA C 7.995 4.100 0.731 . . . 1.0 . . . . . . . . . . . . A . 7 SER CA . . . . . . . . . rr_1fre 1 . 1 . 27 . 1 1 7 SER CB C 8.422 5.501 1.164 . . . 1.0 . . . . . . . . . . . . A . 7 SER CB . . . . . . . . . rr_1fre 1 . 1 . 28 . 1 1 7 SER N N 6.669 3.794 1.334 . . . 1.0 . . . . . . . . . . . . A . 7 SER N . . . . . . . . . rr_1fre 1 . 1 . 29 . 1 1 7 SER O O 8.873 2.456 2.225 . . . 1.0 . . . . . . . . . . . . A . 7 SER O . . . . . . . . . rr_1fre 1 . 1 . 30 . 1 1 7 SER OG O 7.743 6.466 0.371 . . . 1.0 . . . . . . . . . . . . A . 7 SER OG . . . . . . . . . rr_1fre 1 . 1 . 31 . 1 1 8 GLU C C 10.577 0.721 1.421 . . . 1.0 . . . . . . . . . . . . A . 8 GLU C . . . . . . . . . rr_1fre 1 . 1 . 32 . 1 1 8 GLU CA C 11.190 2.000 0.863 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CA . . . . . . . . . rr_1fre 1 . 1 . 33 . 1 1 8 GLU CB C 12.076 2.656 1.920 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CB . . . . . . . . . rr_1fre 1 . 1 . 34 . 1 1 8 GLU CD C 12.107 3.802 4.142 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CD . . . . . . . . . rr_1fre 1 . 1 . 35 . 1 1 8 GLU CG C 11.207 3.247 3.037 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CG . . . . . . . . . rr_1fre 1 . 1 . 36 . 1 1 8 GLU N N 10.111 2.954 0.469 . . . 1.0 . . . . . . . . . . . . A . 8 GLU N . . . . . . . . . rr_1fre 1 . 1 . 37 . 1 1 8 GLU O O 10.213 0.643 2.576 . . . 1.0 . . . . . . . . . . . . A . 8 GLU O . . . . . . . . . rr_1fre 1 . 1 . 38 . 1 1 8 GLU OE1 O 12.777 3.011 4.785 . . . 1.0 . . . . . . . . . . . . A . 8 GLU OE1 . . . . . . . . . rr_1fre 1 . 1 . 39 . 1 1 8 GLU OE2 O 12.111 5.008 4.327 . . . 1.0 . . . . . . . . . . . . A . 8 GLU OE2 . . . . . . . . . rr_1fre 1 . 1 . 40 . 1 1 9 HIS C C 9.771 -2.578 -0.046 . . . 1.0 . . . . . . . . . . . . A . 9 HIS C . . . . . . . . . rr_1fre 1 . 1 . 41 . 1 1 9 HIS CA C 9.838 -1.539 1.098 . . . 1.0 . . . . . . . . . . . . A . 9 HIS CA . . . . . . . . . rr_1fre 1 . 1 . 42 . 1 1 9 HIS CB C 8.443 -1.222 1.659 . . . 1.0 . . . . . . . . . . . . A . 9 HIS CB . . . . . . . . . rr_1fre 1 . 1 . 43 . 1 1 9 HIS CD2 C 6.258 -0.625 0.411 . . . 1.0 . . . . . . . . . . . . A . 9 HIS CD2 . . . . . . . . . rr_1fre 1 . 1 . 44 . 1 1 9 HIS CE1 C 7.099 0.507 -1.210 . . . 1.0 . . . . . . . . . . . . A . 9 HIS CE1 . . . . . . . . . rr_1fre 1 . 1 . 45 . 1 1 9 HIS CG C 7.595 -0.562 0.624 . . . 1.0 . . . . . . . . . . . . A . 9 HIS CG . . . . . . . . . rr_1fre 1 . 1 . 46 . 1 1 9 HIS N N 10.450 -0.285 0.609 . . . 1.0 . . . . . . . . . . . . A . 9 HIS N . . . . . . . . . rr_1fre 1 . 1 . 47 . 1 1 9 HIS ND1 N 8.110 0.184 -0.416 . . . 1.0 . . . . . . . . . . . . A . 9 HIS ND1 . . . . . . . . . rr_1fre 1 . 1 . 48 . 1 1 9 HIS NE2 N 5.930 0.038 -0.760 . . . 1.0 . . . . . . . . . . . . A . 9 HIS NE2 . . . . . . . . . rr_1fre 1 . 1 . 49 . 1 1 9 HIS O O 10.409 -3.609 0.034 . . . 1.0 . . . . . . . . . . . . A . 9 HIS O . . . . . . . . . rr_1fre 1 . 1 . 50 . 1 1 10 ASP C C 9.511 -2.671 -3.488 . . . 1.0 . . . . . . . . . . . . A . 10 ASP C . . . . . . . . . rr_1fre 1 . 1 . 51 . 1 1 10 ASP CA C 8.998 -3.332 -2.210 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CA . . . . . . . . . rr_1fre 1 . 1 . 52 . 1 1 10 ASP CB C 7.569 -3.814 -2.406 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CB . . . . . . . . . rr_1fre 1 . 1 . 53 . 1 1 10 ASP CG C 7.386 -5.158 -1.698 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CG . . . . . . . . . rr_1fre 1 . 1 . 54 . 1 1 10 ASP N N 9.035 -2.339 -1.117 . . . 1.0 . . . . . . . . . . . . A . 10 ASP N . . . . . . . . . rr_1fre 1 . 1 . 55 . 1 1 10 ASP O O 9.314 -1.491 -3.704 . . . 1.0 . . . . . . . . . . . . A . 10 ASP O . . . . . . . . . rr_1fre 1 . 1 . 56 . 1 1 10 ASP OD1 O 8.360 -5.663 -1.165 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD1 . . . . . . . . . rr_1fre 1 . 1 . 57 . 1 1 10 ASP OD2 O 6.274 -5.661 -1.702 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD2 . . . . . . . . . rr_1fre 1 . 1 . 58 . 1 1 11 GLU C C 9.615 -2.802 -6.654 . . . 1.0 . . . . . . . . . . . . A . 11 GLU C . . . . . . . . . rr_1fre 1 . 1 . 59 . 1 1 11 GLU CA C 10.706 -2.802 -5.583 . . . 1.0 . . . . . . . . . . . . A . 11 GLU CA . . . . . . . . . rr_1fre 1 . 1 . 60 . 1 1 11 GLU CB C 11.906 -3.615 -6.076 . . . 1.0 . . . . . . . . . . . . A . 11 GLU CB . . . . . . . . . rr_1fre 1 . 1 . 61 . 1 1 11 GLU CD C 14.051 -2.756 -7.029 . . . 1.0 . . . . . . . . . . . . A . 11 GLU CD . . . . . . . . . rr_1fre 1 . 1 . 62 . 1 1 11 GLU CG C 12.548 -2.904 -7.270 . . . 1.0 . . . . . . . . . . . . A . 11 GLU CG . . . . . . . . . rr_1fre 1 . 1 . 63 . 1 1 11 GLU N N 10.177 -3.408 -4.330 . . . 1.0 . . . . . . . . . . . . A . 11 GLU N . . . . . . . . . rr_1fre 1 . 1 . 64 . 1 1 11 GLU O O 9.856 -3.156 -7.790 . . . 1.0 . . . . . . . . . . . . A . 11 GLU O . . . . . . . . . rr_1fre 1 . 1 . 65 . 1 1 11 GLU OE1 O 14.733 -3.768 -7.024 . . . 1.0 . . . . . . . . . . . . A . 11 GLU OE1 . . . . . . . . . rr_1fre 1 . 1 . 66 . 1 1 11 GLU OE2 O 14.495 -1.633 -6.853 . . . 1.0 . . . . . . . . . . . . A . 11 GLU OE2 . . . . . . . . . rr_1fre 1 . 1 . 67 . 1 1 12 ARG C C 5.947 -2.319 -6.591 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_1fre 1 . 1 . 68 . 1 1 12 ARG CA C 7.309 -2.371 -7.302 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_1fre 1 . 1 . 69 . 1 1 12 ARG CB C 7.378 -3.630 -8.181 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_1fre 1 . 1 . 70 . 1 1 12 ARG CD C 5.796 -2.678 -9.868 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_1fre 1 . 1 . 71 . 1 1 12 ARG CG C 6.046 -3.842 -8.907 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_1fre 1 . 1 . 72 . 1 1 12 ARG CZ C 4.890 -2.462 -12.103 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_1fre 1 . 1 . 73 . 1 1 12 ARG N N 8.419 -2.400 -6.302 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_1fre 1 . 1 . 74 . 1 1 12 ARG NE N 5.499 -3.212 -11.226 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_1fre 1 . 1 . 75 . 1 1 12 ARG NH1 N 5.453 -1.363 -12.525 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_1fre 1 . 1 . 76 . 1 1 12 ARG NH2 N 3.717 -2.810 -12.557 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_1fre 1 . 1 . 77 . 1 1 12 ARG O O 4.936 -2.057 -7.211 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_1fre 1 . 1 . 78 . 1 1 13 LEU C C 4.344 -1.214 -3.930 . . . 1.0 . . . . . . . . . . . . A . 13 LEU C . . . . . . . . . rr_1fre 1 . 1 . 79 . 1 1 13 LEU CA C 4.575 -2.562 -4.618 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CA . . . . . . . . . rr_1fre 1 . 1 . 80 . 1 1 13 LEU CB C 4.525 -3.672 -3.562 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CB . . . . . . . . . rr_1fre 1 . 1 . 81 . 1 1 13 LEU CD1 C 3.567 -5.022 -5.432 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CD1 . . . . . . . . . rr_1fre 1 . 1 . 82 . 1 1 13 LEU CD2 C 5.899 -5.458 -4.680 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CD2 . . . . . . . . . rr_1fre 1 . 1 . 83 . 1 1 13 LEU CG C 4.494 -5.055 -4.224 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CG . . . . . . . . . rr_1fre 1 . 1 . 84 . 1 1 13 LEU N N 5.893 -2.584 -5.310 . . . 1.0 . . . . . . . . . . . . A . 13 LEU N . . . . . . . . . rr_1fre 1 . 1 . 85 . 1 1 13 LEU O O 5.141 -0.763 -3.131 . . . 1.0 . . . . . . . . . . . . A . 13 LEU O . . . . . . . . . rr_1fre 1 . 1 . 86 . 1 1 14 LYS C C 1.314 0.810 -3.589 . . . 1.0 . . . . . . . . . . . . A . 14 LYS C . . . . . . . . . rr_1fre 1 . 1 . 87 . 1 1 14 LYS CA C 2.867 0.716 -3.575 . . . 1.0 . . . . . . . . . . . . A . 14 LYS CA . . . . . . . . . rr_1fre 1 . 1 . 88 . 1 1 14 LYS CB C 3.471 1.870 -4.395 . . . 1.0 . . . . . . . . . . . . A . 14 LYS CB . . . . . . . . . rr_1fre 1 . 1 . 89 . 1 1 14 LYS CD C 5.593 2.309 -3.108 . . . 1.0 . . . . . . . . . . . . A . 14 LYS CD . . . . . . . . . rr_1fre 1 . 1 . 90 . 1 1 14 LYS CE C 5.002 3.678 -2.797 . . . 1.0 . . . . . . . . . . . . A . 14 LYS CE . . . . . . . . . rr_1fre 1 . 1 . 91 . 1 1 14 LYS CG C 5.010 1.769 -4.413 . . . 1.0 . . . . . . . . . . . . A . 14 LYS CG . . . . . . . . . rr_1fre 1 . 1 . 92 . 1 1 14 LYS N N 3.226 -0.592 -4.214 . . . 1.0 . . . . . . . . . . . . A . 14 LYS N . . . . . . . . . rr_1fre 1 . 1 . 93 . 1 1 14 LYS NZ N 3.815 3.508 -1.916 . . . 1.0 . . . . . . . . . . . . A . 14 LYS NZ . . . . . . . . . rr_1fre 1 . 1 . 94 . 1 1 14 LYS O O 0.709 0.512 -4.600 . . . 1.0 . . . . . . . . . . . . A . 14 LYS O . . . . . . . . . rr_1fre 1 . 1 . 95 . 1 1 15 LEU C C -1.532 1.930 -1.412 . . . 1.0 . . . . . . . . . . . . A . 15 LEU C . . . . . . . . . rr_1fre 1 . 1 . 96 . 1 1 15 LEU CA C -0.870 1.196 -2.592 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CA . . . . . . . . . rr_1fre 1 . 1 . 97 . 1 1 15 LEU CB C -1.377 -0.241 -2.622 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CB . . . . . . . . . rr_1fre 1 . 1 . 98 . 1 1 15 LEU CD1 C -3.644 -1.183 -2.554 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD1 . . . . . . . . . rr_1fre 1 . 1 . 99 . 1 1 15 LEU CD2 C -3.263 1.017 -3.779 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD2 . . . . . . . . . rr_1fre 1 . 1 . 100 . 1 1 15 LEU CG C -2.668 -0.372 -3.417 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CG . . . . . . . . . rr_1fre 1 . 1 . 101 . 1 1 15 LEU N N 0.634 1.174 -2.505 . . . 1.0 . . . . . . . . . . . . A . 15 LEU N . . . . . . . . . rr_1fre 1 . 1 . 102 . 1 1 15 LEU O O -1.019 2.879 -0.941 . . . 1.0 . . . . . . . . . . . . A . 15 LEU O . . . . . . . . . rr_1fre 1 . 1 . 103 . 1 1 16 TYR C C -4.576 1.306 0.739 . . . 1.0 . . . . . . . . . . . . A . 16 TYR C . . . . . . . . . rr_1fre 1 . 1 . 104 . 1 1 16 TYR CA C -3.413 2.158 0.184 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CA . . . . . . . . . rr_1fre 1 . 1 . 105 . 1 1 16 TYR CB C -3.944 3.494 -0.326 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CB . . . . . . . . . rr_1fre 1 . 1 . 106 . 1 1 16 TYR CD1 C -6.398 3.163 -0.744 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CD1 . . . . . . . . . rr_1fre 1 . 1 . 107 . 1 1 16 TYR CD2 C -5.715 4.593 1.089 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CD2 . . . . . . . . . rr_1fre 1 . 1 . 108 . 1 1 16 TYR CE1 C -7.739 3.416 -0.440 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CE1 . . . . . . . . . rr_1fre 1 . 1 . 109 . 1 1 16 TYR CE2 C -7.057 4.849 1.388 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CE2 . . . . . . . . . rr_1fre 1 . 1 . 110 . 1 1 16 TYR CG C -5.385 3.750 0.021 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CG . . . . . . . . . rr_1fre 1 . 1 . 111 . 1 1 16 TYR CZ C -8.066 4.261 0.626 . . . 1.0 . . . . . . . . . . . . A . 16 TYR CZ . . . . . . . . . rr_1fre 1 . 1 . 112 . 1 1 16 TYR N N -2.695 1.476 -0.951 . . . 1.0 . . . . . . . . . . . . A . 16 TYR N . . . . . . . . . rr_1fre 1 . 1 . 113 . 1 1 16 TYR O O -5.166 0.500 0.047 . . . 1.0 . . . . . . . . . . . . A . 16 TYR O . . . . . . . . . rr_1fre 1 . 1 . 114 . 1 1 16 TYR OH O -9.389 4.514 0.922 . . . 1.0 . . . . . . . . . . . . A . 16 TYR OH . . . . . . . . . rr_1fre 1 . 1 . 115 . 1 1 17 CYS C C -6.973 1.798 3.300 . . . 1.0 . . . . . . . . . . . . A . 17 CYS C . . . . . . . . . rr_1fre 1 . 1 . 116 . 1 1 17 CYS CA C -6.036 0.777 2.645 . . . 1.0 . . . . . . . . . . . . A . 17 CYS CA . . . . . . . . . rr_1fre 1 . 1 . 117 . 1 1 17 CYS CB C -5.502 -0.155 3.734 . . . 1.0 . . . . . . . . . . . . A . 17 CYS CB . . . . . . . . . rr_1fre 1 . 1 . 118 . 1 1 17 CYS N N -4.909 1.519 1.994 . . . 1.0 . . . . . . . . . . . . A . 17 CYS N . . . . . . . . . rr_1fre 1 . 1 . 119 . 1 1 17 CYS O O -7.928 2.254 2.707 . . . 1.0 . . . . . . . . . . . . A . 17 CYS O . . . . . . . . . rr_1fre 1 . 1 . 120 . 1 1 17 CYS SG S -6.896 -0.833 4.670 . . . 1.0 . . . . . . . . . . . . A . 17 CYS SG . . . . . . . . . rr_1fre 1 . 1 . 121 . 1 1 18 LYS C C -8.966 2.639 5.377 . . . 1.0 . . . . . . . . . . . . A . 18 LYS C . . . . . . . . . rr_1fre 1 . 1 . 122 . 1 1 18 LYS CA C -7.534 3.161 5.241 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CA . . . . . . . . . rr_1fre 1 . 1 . 123 . 1 1 18 LYS CB C -7.530 4.476 4.465 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CB . . . . . . . . . rr_1fre 1 . 1 . 124 . 1 1 18 LYS CD C -5.919 6.229 5.244 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CD . . . . . . . . . rr_1fre 1 . 1 . 125 . 1 1 18 LYS CE C -7.012 7.250 4.919 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CE . . . . . . . . . rr_1fre 1 . 1 . 126 . 1 1 18 LYS CG C -6.091 4.993 4.356 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CG . . . . . . . . . rr_1fre 1 . 1 . 127 . 1 1 18 LYS N N -6.688 2.163 4.525 . . . 1.0 . . . . . . . . . . . . A . 18 LYS N . . . . . . . . . rr_1fre 1 . 1 . 128 . 1 1 18 LYS NZ N -6.504 8.625 5.190 . . . 1.0 . . . . . . . . . . . . A . 18 LYS NZ . . . . . . . . . rr_1fre 1 . 1 . 129 . 1 1 18 LYS O O -9.380 1.732 4.682 . . . 1.0 . . . . . . . . . . . . A . 18 LYS O . . . . . . . . . rr_1fre 1 . 1 . 130 . 1 1 19 ASP C C -11.904 2.844 5.169 . . . 1.0 . . . . . . . . . . . . A . 19 ASP C . . . . . . . . . rr_1fre 1 . 1 . 131 . 1 1 19 ASP CA C -11.126 2.750 6.483 . . . 1.0 . . . . . . . . . . . . A . 19 ASP CA . . . . . . . . . rr_1fre 1 . 1 . 132 . 1 1 19 ASP CB C -11.798 3.632 7.538 . . . 1.0 . . . . . . . . . . . . A . 19 ASP CB . . . . . . . . . rr_1fre 1 . 1 . 133 . 1 1 19 ASP CG C -11.348 5.082 7.356 . . . 1.0 . . . . . . . . . . . . A . 19 ASP CG . . . . . . . . . rr_1fre 1 . 1 . 134 . 1 1 19 ASP N N -9.722 3.206 6.280 . . . 1.0 . . . . . . . . . . . . A . 19 ASP N . . . . . . . . . rr_1fre 1 . 1 . 135 . 1 1 19 ASP O O -11.836 3.828 4.460 . . . 1.0 . . . . . . . . . . . . A . 19 ASP O . . . . . . . . . rr_1fre 1 . 1 . 136 . 1 1 19 ASP OD1 O -10.333 5.443 7.929 . . . 1.0 . . . . . . . . . . . . A . 19 ASP OD1 . . . . . . . . . rr_1fre 1 . 1 . 137 . 1 1 19 ASP OD2 O -12.025 5.808 6.647 . . . 1.0 . . . . . . . . . . . . A . 19 ASP OD2 . . . . . . . . . rr_1fre 1 . 1 . 138 . 1 1 20 ASP C C -14.194 0.514 3.447 . . . 1.0 . . . . . . . . . . . . A . 20 ASP C . . . . . . . . . rr_1fre 1 . 1 . 139 . 1 1 20 ASP CA C -13.443 1.834 3.582 . . . 1.0 . . . . . . . . . . . . A . 20 ASP CA . . . . . . . . . rr_1fre 1 . 1 . 140 . 1 1 20 ASP CB C -12.528 1.985 2.373 . . . 1.0 . . . . . . . . . . . . A . 20 ASP CB . . . . . . . . . rr_1fre 1 . 1 . 141 . 1 1 20 ASP CG C -11.082 1.653 2.751 . . . 1.0 . . . . . . . . . . . . A . 20 ASP CG . . . . . . . . . rr_1fre 1 . 1 . 142 . 1 1 20 ASP N N -12.648 1.821 4.844 . . . 1.0 . . . . . . . . . . . . A . 20 ASP N . . . . . . . . . rr_1fre 1 . 1 . 143 . 1 1 20 ASP O O -14.182 -0.122 2.412 . . . 1.0 . . . . . . . . . . . . A . 20 ASP O . . . . . . . . . rr_1fre 1 . 1 . 144 . 1 1 20 ASP OD1 O -10.854 0.561 3.244 . . . 1.0 . . . . . . . . . . . . A . 20 ASP OD1 . . . . . . . . . rr_1fre 1 . 1 . 145 . 1 1 20 ASP OD2 O -10.229 2.498 2.539 . . . 1.0 . . . . . . . . . . . . A . 20 ASP OD2 . . . . . . . . . rr_1fre 1 . 1 . 146 . 1 1 21 GLY C C -14.620 -2.326 4.797 . . . 1.0 . . . . . . . . . . . . A . 21 GLY C . . . . . . . . . rr_1fre 1 . 1 . 147 . 1 1 21 GLY CA C -15.580 -1.189 4.449 . . . 1.0 . . . . . . . . . . . . A . 21 GLY CA . . . . . . . . . rr_1fre 1 . 1 . 148 . 1 1 21 GLY N N -14.833 0.097 4.490 . . . 1.0 . . . . . . . . . . . . A . 21 GLY N . . . . . . . . . rr_1fre 1 . 1 . 149 . 1 1 21 GLY O O -14.888 -3.141 5.657 . . . 1.0 . . . . . . . . . . . . A . 21 GLY O . . . . . . . . . rr_1fre 1 . 1 . 150 . 1 1 22 THR C C -11.413 -2.894 5.354 . . . 1.0 . . . . . . . . . . . . A . 22 THR C . . . . . . . . . rr_1fre 1 . 1 . 151 . 1 1 22 THR CA C -12.504 -3.450 4.435 . . . 1.0 . . . . . . . . . . . . A . 22 THR CA . . . . . . . . . rr_1fre 1 . 1 . 152 . 1 1 22 THR CB C -11.873 -3.939 3.129 . . . 1.0 . . . . . . . . . . . . A . 22 THR CB . . . . . . . . . rr_1fre 1 . 1 . 153 . 1 1 22 THR CG2 C -11.193 -5.289 3.363 . . . 1.0 . . . . . . . . . . . . A . 22 THR CG2 . . . . . . . . . rr_1fre 1 . 1 . 154 . 1 1 22 THR N N -13.494 -2.376 4.140 . . . 1.0 . . . . . . . . . . . . A . 22 THR N . . . . . . . . . rr_1fre 1 . 1 . 155 . 1 1 22 THR O O -10.455 -2.298 4.904 . . . 1.0 . . . . . . . . . . . . A . 22 THR O . . . . . . . . . rr_1fre 1 . 1 . 156 . 1 1 22 THR OG1 O -12.884 -4.080 2.140 . . . 1.0 . . . . . . . . . . . . A . 22 THR OG1 . . . . . . . . . rr_1fre 1 . 1 . 157 . 1 1 23 LEU C C -9.182 -3.252 7.313 . . . 1.0 . . . . . . . . . . . . A . 23 LEU C . . . . . . . . . rr_1fre 1 . 1 . 158 . 1 1 23 LEU CA C -10.519 -2.557 7.580 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CA . . . . . . . . . rr_1fre 1 . 1 . 159 . 1 1 23 LEU CB C -10.956 -2.833 9.021 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CB . . . . . . . . . rr_1fre 1 . 1 . 160 . 1 1 23 LEU CD1 C -10.213 -4.889 10.232 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CD1 . . . . . . . . . rr_1fre 1 . 1 . 161 . 1 1 23 LEU CD2 C -12.630 -4.559 9.695 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CD2 . . . . . . . . . rr_1fre 1 . 1 . 162 . 1 1 23 LEU CG C -11.199 -4.332 9.203 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CG . . . . . . . . . rr_1fre 1 . 1 . 163 . 1 1 23 LEU N N -11.550 -3.080 6.639 . . . 1.0 . . . . . . . . . . . . A . 23 LEU N . . . . . . . . . rr_1fre 1 . 1 . 164 . 1 1 23 LEU O O -9.078 -4.461 7.371 . . . 1.0 . . . . . . . . . . . . A . 23 LEU O . . . . . . . . . rr_1fre 1 . 1 . 165 . 1 1 24 SER C C -6.946 -4.087 5.577 . . . 1.0 . . . . . . . . . . . . A . 24 SER C . . . . . . . . . rr_1fre 1 . 1 . 166 . 1 1 24 SER CA C -6.827 -3.115 6.752 . . . 1.0 . . . . . . . . . . . . A . 24 SER CA . . . . . . . . . rr_1fre 1 . 1 . 167 . 1 1 24 SER CB C -6.359 -3.876 7.992 . . . 1.0 . . . . . . . . . . . . A . 24 SER CB . . . . . . . . . rr_1fre 1 . 1 . 168 . 1 1 24 SER N N -8.157 -2.496 7.021 . . . 1.0 . . . . . . . . . . . . A . 24 SER N . . . . . . . . . rr_1fre 1 . 1 . 169 . 1 1 24 SER O O -7.633 -5.086 5.657 . . . 1.0 . . . . . . . . . . . . A . 24 SER O . . . . . . . . . rr_1fre 1 . 1 . 170 . 1 1 24 SER OG O -6.079 -2.951 9.034 . . . 1.0 . . . . . . . . . . . . A . 24 SER OG . . . . . . . . . rr_1fre 1 . 1 . 171 . 1 1 25 CYS C C -4.973 -4.885 2.739 . . . 1.0 . . . . . . . . . . . . A . 25 CYS C . . . . . . . . . rr_1fre 1 . 1 . 172 . 1 1 25 CYS CA C -6.368 -4.731 3.322 . . . 1.0 . . . . . . . . . . . . A . 25 CYS CA . . . . . . . . . rr_1fre 1 . 1 . 173 . 1 1 25 CYS CB C -7.291 -4.128 2.259 . . . 1.0 . . . . . . . . . . . . A . 25 CYS CB . . . . . . . . . rr_1fre 1 . 1 . 174 . 1 1 25 CYS N N -6.283 -3.811 4.486 . . . 1.0 . . . . . . . . . . . . A . 25 CYS N . . . . . . . . . rr_1fre 1 . 1 . 175 . 1 1 25 CYS O O -3.989 -4.612 3.398 . . . 1.0 . . . . . . . . . . . . A . 25 CYS O . . . . . . . . . rr_1fre 1 . 1 . 176 . 1 1 25 CYS SG S -8.643 -3.226 3.059 . . . 1.0 . . . . . . . . . . . . A . 25 CYS SG . . . . . . . . . rr_1fre 1 . 1 . 177 . 1 1 26 VAL C C -2.734 -4.177 1.253 . . . 1.0 . . . . . . . . . . . . A . 26 VAL C . . . . . . . . . rr_1fre 1 . 1 . 178 . 1 1 26 VAL CA C -3.533 -5.405 0.869 . . . 1.0 . . . . . . . . . . . . A . 26 VAL CA . . . . . . . . . rr_1fre 1 . 1 . 179 . 1 1 26 VAL CB C -3.700 -5.420 -0.646 . . . 1.0 . . . . . . . . . . . . A . 26 VAL CB . . . . . . . . . rr_1fre 1 . 1 . 180 . 1 1 26 VAL CG1 C -4.323 -6.744 -1.083 . . . 1.0 . . . . . . . . . . . . A . 26 VAL CG1 . . . . . . . . . rr_1fre 1 . 1 . 181 . 1 1 26 VAL CG2 C -4.608 -4.261 -1.063 . . . 1.0 . . . . . . . . . . . . A . 26 VAL CG2 . . . . . . . . . rr_1fre 1 . 1 . 182 . 1 1 26 VAL N N -4.874 -5.284 1.501 . . . 1.0 . . . . . . . . . . . . A . 26 VAL N . . . . . . . . . rr_1fre 1 . 1 . 183 . 1 1 26 VAL O O -3.183 -3.098 1.006 . . . 1.0 . . . . . . . . . . . . A . 26 VAL O . . . . . . . . . rr_1fre 1 . 1 . 184 . 1 1 27 ILE C C -0.070 -2.547 1.001 . . . 1.0 . . . . . . . . . . . . A . 27 ILE C . . . . . . . . . rr_1fre 1 . 1 . 185 . 1 1 27 ILE CA C -0.832 -3.060 2.228 . . . 1.0 . . . . . . . . . . . . A . 27 ILE CA . . . . . . . . . rr_1fre 1 . 1 . 186 . 1 1 27 ILE CB C 0.165 -3.296 3.361 . . . 1.0 . . . . . . . . . . . . A . 27 ILE CB . . . . . . . . . rr_1fre 1 . 1 . 187 . 1 1 27 ILE CD1 C -1.722 -2.531 4.829 . . . 1.0 . . . . . . . . . . . . A . 27 ILE CD1 . . . . . . . . . rr_1fre 1 . 1 . 188 . 1 1 27 ILE CG1 C -0.567 -3.525 4.688 . . . 1.0 . . . . . . . . . . . . A . 27 ILE CG1 . . . . . . . . . rr_1fre 1 . 1 . 189 . 1 1 27 ILE CG2 C 1.034 -2.045 3.483 . . . 1.0 . . . . . . . . . . . . A . 27 ILE CG2 . . . . . . . . . rr_1fre 1 . 1 . 190 . 1 1 27 ILE N N -1.579 -4.303 1.862 . . . 1.0 . . . . . . . . . . . . A . 27 ILE N . . . . . . . . . rr_1fre 1 . 1 . 191 . 1 1 27 ILE O O 0.725 -1.632 1.075 . . . 1.0 . . . . . . . . . . . . A . 27 ILE O . . . . . . . . . rr_1fre 1 . 1 . 192 . 1 1 28 CYS C C -0.263 -3.351 -2.512 . . . 1.0 . . . . . . . . . . . . A . 28 CYS C . . . . . . . . . rr_1fre 1 . 1 . 193 . 1 1 28 CYS CA C 0.368 -2.635 -1.349 . . . 1.0 . . . . . . . . . . . . A . 28 CYS CA . . . . . . . . . rr_1fre 1 . 1 . 194 . 1 1 28 CYS CB C 1.850 -2.948 -1.269 . . . 1.0 . . . . . . . . . . . . A . 28 CYS CB . . . . . . . . . rr_1fre 1 . 1 . 195 . 1 1 28 CYS N N -0.316 -3.109 -0.128 . . . 1.0 . . . . . . . . . . . . A . 28 CYS N . . . . . . . . . rr_1fre 1 . 1 . 196 . 1 1 28 CYS O O 0.378 -3.726 -3.473 . . . 1.0 . . . . . . . . . . . . A . 28 CYS O . . . . . . . . . rr_1fre 1 . 1 . 197 . 1 1 28 CYS SG S 2.758 -1.411 -1.517 . . . 1.0 . . . . . . . . . . . . A . 28 CYS SG . . . . . . . . . rr_1fre 1 . 1 . 198 . 1 1 29 ARG C C -1.967 -5.803 -3.262 . . . 1.0 . . . . . . . . . . . . A . 29 ARG C . . . . . . . . . rr_1fre 1 . 1 . 199 . 1 1 29 ARG CA C -2.264 -4.315 -3.444 . . . 1.0 . . . . . . . . . . . . A . 29 ARG CA . . . . . . . . . rr_1fre 1 . 1 . 200 . 1 1 29 ARG CB C -1.791 -3.855 -4.826 . . . 1.0 . . . . . . . . . . . . A . 29 ARG CB . . . . . . . . . rr_1fre 1 . 1 . 201 . 1 1 29 ARG CD C -2.400 -4.208 -7.224 . . . 1.0 . . . . . . . . . . . . A . 29 ARG CD . . . . . . . . . rr_1fre 1 . 1 . 202 . 1 1 29 ARG CG C -2.950 -3.944 -5.821 . . . 1.0 . . . . . . . . . . . . A . 29 ARG CG . . . . . . . . . rr_1fre 1 . 1 . 203 . 1 1 29 ARG CZ C -0.681 -2.980 -8.412 . . . 1.0 . . . . . . . . . . . . A . 29 ARG CZ . . . . . . . . . rr_1fre 1 . 1 . 204 . 1 1 29 ARG N N -1.531 -3.576 -2.387 . . . 1.0 . . . . . . . . . . . . A . 29 ARG N . . . . . . . . . rr_1fre 1 . 1 . 205 . 1 1 29 ARG NE N -1.821 -2.951 -7.776 . . . 1.0 . . . . . . . . . . . . A . 29 ARG NE . . . . . . . . . rr_1fre 1 . 1 . 206 . 1 1 29 ARG NH1 N 0.402 -3.361 -7.792 . . . 1.0 . . . . . . . . . . . . A . 29 ARG NH1 . . . . . . . . . rr_1fre 1 . 1 . 207 . 1 1 29 ARG NH2 N -0.625 -2.629 -9.668 . . . 1.0 . . . . . . . . . . . . A . 29 ARG NH2 . . . . . . . . . rr_1fre 1 . 1 . 208 . 1 1 29 ARG O O -2.454 -6.642 -3.994 . . . 1.0 . . . . . . . . . . . . A . 29 ARG O . . . . . . . . . rr_1fre 1 . 1 . 209 . 1 1 30 ASP C C -0.403 -7.725 -0.566 . . . 1.0 . . . . . . . . . . . . A . 30 ASP C . . . . . . . . . rr_1fre 1 . 1 . 210 . 1 1 30 ASP CA C -0.843 -7.556 -2.023 . . . 1.0 . . . . . . . . . . . . A . 30 ASP CA . . . . . . . . . rr_1fre 1 . 1 . 211 . 1 1 30 ASP CB C 0.283 -7.982 -2.965 . . . 1.0 . . . . . . . . . . . . A . 30 ASP CB . . . . . . . . . rr_1fre 1 . 1 . 212 . 1 1 30 ASP CG C -0.109 -9.278 -3.678 . . . 1.0 . . . . . . . . . . . . A . 30 ASP CG . . . . . . . . . rr_1fre 1 . 1 . 213 . 1 1 30 ASP N N -1.171 -6.135 -2.273 . . . 1.0 . . . . . . . . . . . . A . 30 ASP N . . . . . . . . . rr_1fre 1 . 1 . 214 . 1 1 30 ASP O O -0.768 -8.678 0.092 . . . 1.0 . . . . . . . . . . . . A . 30 ASP O . . . . . . . . . rr_1fre 1 . 1 . 215 . 1 1 30 ASP OD1 O -1.013 -9.230 -4.497 . . . 1.0 . . . . . . . . . . . . A . 30 ASP OD1 . . . . . . . . . rr_1fre 1 . 1 . 216 . 1 1 30 ASP OD2 O 0.501 -10.295 -3.394 . . . 1.0 . . . . . . . . . . . . A . 30 ASP OD2 . . . . . . . . . rr_1fre 1 . 1 . 217 . 1 1 31 SER C C 1.988 -7.878 1.489 . . . 1.0 . . . . . . . . . . . . A . 31 SER C . . . . . . . . . rr_1fre 1 . 1 . 218 . 1 1 31 SER CA C 0.821 -6.890 1.363 . . . 1.0 . . . . . . . . . . . . A . 31 SER CA . . . . . . . . . rr_1fre 1 . 1 . 219 . 1 1 31 SER CB C -0.349 -7.346 2.245 . . . 1.0 . . . . . . . . . . . . A . 31 SER CB . . . . . . . . . rr_1fre 1 . 1 . 220 . 1 1 31 SER N N 0.367 -6.799 -0.057 . . . 1.0 . . . . . . . . . . . . A . 31 SER N . . . . . . . . . rr_1fre 1 . 1 . 221 . 1 1 31 SER O O 1.932 -8.830 2.240 . . . 1.0 . . . . . . . . . . . . A . 31 SER O . . . . . . . . . rr_1fre 1 . 1 . 222 . 1 1 31 SER OG O -0.341 -8.763 2.364 . . . 1.0 . . . . . . . . . . . . A . 31 SER OG . . . . . . . . . rr_1fre 1 . 1 . 223 . 1 1 32 LEU C C 5.394 -7.870 1.529 . . . 1.0 . . . . . . . . . . . . A . 32 LEU C . . . . . . . . . rr_1fre 1 . 1 . 224 . 1 1 32 LEU CA C 4.213 -8.592 0.880 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CA . . . . . . . . . rr_1fre 1 . 1 . 225 . 1 1 32 LEU CB C 4.611 -9.084 -0.514 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CB . . . . . . . . . rr_1fre 1 . 1 . 226 . 1 1 32 LEU CD1 C 2.435 -10.313 -0.496 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CD1 . . . . . . . . . rr_1fre 1 . 1 . 227 . 1 1 32 LEU CD2 C 4.127 -10.794 -2.269 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CD2 . . . . . . . . . rr_1fre 1 . 1 . 228 . 1 1 32 LEU CG C 3.931 -10.424 -0.797 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CG . . . . . . . . . rr_1fre 1 . 1 . 229 . 1 1 32 LEU N N 3.057 -7.658 0.772 . . . 1.0 . . . . . . . . . . . . A . 32 LEU N . . . . . . . . . rr_1fre 1 . 1 . 230 . 1 1 32 LEU O O 5.826 -6.832 1.072 . . . 1.0 . . . . . . . . . . . . A . 32 LEU O . . . . . . . . . rr_1fre 1 . 1 . 231 . 1 1 33 LYS C C 6.593 -6.416 3.866 . . . 1.0 . . . . . . . . . . . . A . 33 LYS C . . . . . . . . . rr_1fre 1 . 1 . 232 . 1 1 33 LYS CA C 7.060 -7.752 3.286 . . . 1.0 . . . . . . . . . . . . A . 33 LYS CA . . . . . . . . . rr_1fre 1 . 1 . 233 . 1 1 33 LYS CB C 8.191 -7.507 2.284 . . . 1.0 . . . . . . . . . . . . A . 33 LYS CB . . . . . . . . . rr_1fre 1 . 1 . 234 . 1 1 33 LYS CD C 10.470 -8.520 2.111 . . . 1.0 . . . . . . . . . . . . A . 33 LYS CD . . . . . . . . . rr_1fre 1 . 1 . 235 . 1 1 33 LYS CE C 11.882 -8.500 2.700 . . . 1.0 . . . . . . . . . . . . A . 33 LYS CE . . . . . . . . . rr_1fre 1 . 1 . 236 . 1 1 33 LYS CG C 9.540 -7.677 2.987 . . . 1.0 . . . . . . . . . . . . A . 33 LYS CG . . . . . . . . . rr_1fre 1 . 1 . 237 . 1 1 33 LYS N N 5.914 -8.411 2.598 . . . 1.0 . . . . . . . . . . . . A . 33 LYS N . . . . . . . . . rr_1fre 1 . 1 . 238 . 1 1 33 LYS NZ N 12.133 -9.773 3.433 . . . 1.0 . . . . . . . . . . . . A . 33 LYS NZ . . . . . . . . . rr_1fre 1 . 1 . 239 . 1 1 33 LYS O O 7.385 -5.606 4.304 . . . 1.0 . . . . . . . . . . . . A . 33 LYS O . . . . . . . . . rr_1fre 1 . 1 . 240 . 1 1 34 HIS C C 4.197 -5.140 5.806 . . . 1.0 . . . . . . . . . . . . A . 34 HIS C . . . . . . . . . rr_1fre 1 . 1 . 241 . 1 1 34 HIS CA C 4.784 -4.899 4.420 . . . 1.0 . . . . . . . . . . . . A . 34 HIS CA . . . . . . . . . rr_1fre 1 . 1 . 242 . 1 1 34 HIS CB C 3.669 -4.354 3.491 . . . 1.0 . . . . . . . . . . . . A . 34 HIS CB . . . . . . . . . rr_1fre 1 . 1 . 243 . 1 1 34 HIS CD2 C 3.964 -2.794 1.395 . . . 1.0 . . . . . . . . . . . . A . 34 HIS CD2 . . . . . . . . . rr_1fre 1 . 1 . 244 . 1 1 34 HIS CE1 C 5.778 -3.654 0.590 . . . 1.0 . . . . . . . . . . . . A . 34 HIS CE1 . . . . . . . . . rr_1fre 1 . 1 . 245 . 1 1 34 HIS CG C 4.316 -3.820 2.234 . . . 1.0 . . . . . . . . . . . . A . 34 HIS CG . . . . . . . . . rr_1fre 1 . 1 . 246 . 1 1 34 HIS N N 5.308 -6.181 3.871 . . . 1.0 . . . . . . . . . . . . A . 34 HIS N . . . . . . . . . rr_1fre 1 . 1 . 247 . 1 1 34 HIS ND1 N 5.480 -4.358 1.702 . . . 1.0 . . . . . . . . . . . . A . 34 HIS ND1 . . . . . . . . . rr_1fre 1 . 1 . 248 . 1 1 34 HIS NE2 N 4.886 -2.692 0.361 . . . 1.0 . . . . . . . . . . . . A . 34 HIS NE2 . . . . . . . . . rr_1fre 1 . 1 . 249 . 1 1 34 HIS O O 4.625 -4.556 6.781 . . . 1.0 . . . . . . . . . . . . A . 34 HIS O . . . . . . . . . rr_1fre 1 . 1 . 250 . 1 1 35 ALA C C 1.654 -5.116 7.594 . . . 1.0 . . . . . . . . . . . . A . 35 ALA C . . . . . . . . . rr_1fre 1 . 1 . 251 . 1 1 35 ALA CA C 2.590 -6.270 7.220 . . . 1.0 . . . . . . . . . . . . A . 35 ALA CA . . . . . . . . . rr_1fre 1 . 1 . 252 . 1 1 35 ALA CB C 3.678 -6.406 8.285 . . . 1.0 . . . . . . . . . . . . A . 35 ALA CB . . . . . . . . . rr_1fre 1 . 1 . 253 . 1 1 35 ALA N N 3.216 -5.994 5.897 . . . 1.0 . . . . . . . . . . . . A . 35 ALA N . . . . . . . . . rr_1fre 1 . 1 . 254 . 1 1 35 ALA O O 0.449 -5.228 7.488 . . . 1.0 . . . . . . . . . . . . A . 35 ALA O . . . . . . . . . rr_1fre 1 . 1 . 255 . 1 1 36 SER C C 2.074 -1.540 8.252 . . . 1.0 . . . . . . . . . . . . A . 36 SER C . . . . . . . . . rr_1fre 1 . 1 . 256 . 1 1 36 SER CA C 1.320 -2.865 8.418 . . . 1.0 . . . . . . . . . . . . A . 36 SER CA . . . . . . . . . rr_1fre 1 . 1 . 257 . 1 1 36 SER CB C 0.887 -3.022 9.876 . . . 1.0 . . . . . . . . . . . . A . 36 SER CB . . . . . . . . . rr_1fre 1 . 1 . 258 . 1 1 36 SER N N 2.193 -4.010 8.037 . . . 1.0 . . . . . . . . . . . . A . 36 SER N . . . . . . . . . rr_1fre 1 . 1 . 259 . 1 1 36 SER O O 1.707 -0.538 8.833 . . . 1.0 . . . . . . . . . . . . A . 36 SER O . . . . . . . . . rr_1fre 1 . 1 . 260 . 1 1 36 SER OG O -0.023 -4.110 9.981 . . . 1.0 . . . . . . . . . . . . A . 36 SER OG . . . . . . . . . rr_1fre 1 . 1 . 261 . 1 1 37 HIS C C 2.856 0.869 6.940 . . . 1.0 . . . . . . . . . . . . A . 37 HIS C . . . . . . . . . rr_1fre 1 . 1 . 262 . 1 1 37 HIS CA C 3.862 -0.236 7.275 . . . 1.0 . . . . . . . . . . . . A . 37 HIS CA . . . . . . . . . rr_1fre 1 . 1 . 263 . 1 1 37 HIS CB C 4.883 -0.393 6.138 . . . 1.0 . . . . . . . . . . . . A . 37 HIS CB . . . . . . . . . rr_1fre 1 . 1 . 264 . 1 1 37 HIS CD2 C 5.106 1.524 4.353 . . . 1.0 . . . . . . . . . . . . A . 37 HIS CD2 . . . . . . . . . rr_1fre 1 . 1 . 265 . 1 1 37 HIS CE1 C 6.131 2.993 5.565 . . . 1.0 . . . . . . . . . . . . A . 37 HIS CE1 . . . . . . . . . rr_1fre 1 . 1 . 266 . 1 1 37 HIS CG C 5.275 0.959 5.591 . . . 1.0 . . . . . . . . . . . . A . 37 HIS CG . . . . . . . . . rr_1fre 1 . 1 . 267 . 1 1 37 HIS N N 3.116 -1.515 7.463 . . . 1.0 . . . . . . . . . . . . A . 37 HIS N . . . . . . . . . rr_1fre 1 . 1 . 268 . 1 1 37 HIS ND1 N 5.933 1.915 6.353 . . . 1.0 . . . . . . . . . . . . A . 37 HIS ND1 . . . . . . . . . rr_1fre 1 . 1 . 269 . 1 1 37 HIS NE2 N 5.646 2.804 4.339 . . . 1.0 . . . . . . . . . . . . A . 37 HIS NE2 . . . . . . . . . rr_1fre 1 . 1 . 270 . 1 1 37 HIS O O 2.299 1.496 7.820 . . . 1.0 . . . . . . . . . . . . A . 37 HIS O . . . . . . . . . rr_1fre 1 . 1 . 271 . 1 1 38 ASN C C 1.605 2.378 3.803 . . . 1.0 . . . . . . . . . . . . A . 38 ASN C . . . . . . . . . rr_1fre 1 . 1 . 272 . 1 1 38 ASN CA C 1.624 2.176 5.319 . . . 1.0 . . . . . . . . . . . . A . 38 ASN CA . . . . . . . . . rr_1fre 1 . 1 . 273 . 1 1 38 ASN CB C 2.024 3.488 5.997 . . . 1.0 . . . . . . . . . . . . A . 38 ASN CB . . . . . . . . . rr_1fre 1 . 1 . 274 . 1 1 38 ASN CG C 0.778 4.175 6.560 . . . 1.0 . . . . . . . . . . . . A . 38 ASN CG . . . . . . . . . rr_1fre 1 . 1 . 275 . 1 1 38 ASN N N 2.607 1.112 5.681 . . . 1.0 . . . . . . . . . . . . A . 38 ASN N . . . . . . . . . rr_1fre 1 . 1 . 276 . 1 1 38 ASN ND2 N 0.901 5.001 7.563 . . . 1.0 . . . . . . . . . . . . A . 38 ASN ND2 . . . . . . . . . rr_1fre 1 . 1 . 277 . 1 1 38 ASN O O 2.577 2.128 3.123 . . . 1.0 . . . . . . . . . . . . A . 38 ASN O . . . . . . . . . rr_1fre 1 . 1 . 278 . 1 1 38 ASN OD1 O -0.318 3.960 6.081 . . . 1.0 . . . . . . . . . . . . A . 38 ASN OD1 . . . . . . . . . rr_1fre 1 . 1 . 279 . 1 1 39 PHE C C -0.771 3.992 1.445 . . . 1.0 . . . . . . . . . . . . A . 39 PHE C . . . . . . . . . rr_1fre 1 . 1 . 280 . 1 1 39 PHE CA C 0.442 3.094 1.802 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CA . . . . . . . . . rr_1fre 1 . 1 . 281 . 1 1 39 PHE CB C 0.418 1.761 1.017 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CB . . . . . . . . . rr_1fre 1 . 1 . 282 . 1 1 39 PHE CD1 C -1.580 1.095 2.435 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CD1 . . . . . . . . . rr_1fre 1 . 1 . 283 . 1 1 39 PHE CD2 C -1.110 -0.058 0.388 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CD2 . . . . . . . . . rr_1fre 1 . 1 . 284 . 1 1 39 PHE CE1 C -2.680 0.273 2.650 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CE1 . . . . . . . . . rr_1fre 1 . 1 . 285 . 1 1 39 PHE CE2 C -2.207 -0.877 0.584 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CE2 . . . . . . . . . rr_1fre 1 . 1 . 286 . 1 1 39 PHE CG C -0.801 0.920 1.287 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CG . . . . . . . . . rr_1fre 1 . 1 . 287 . 1 1 39 PHE CZ C -3.000 -0.716 1.716 . . . 1.0 . . . . . . . . . . . . A . 39 PHE CZ . . . . . . . . . rr_1fre 1 . 1 . 288 . 1 1 39 PHE N N 0.509 2.854 3.271 . . . 1.0 . . . . . . . . . . . . A . 39 PHE N . . . . . . . . . rr_1fre 1 . 1 . 289 . 1 1 39 PHE O O -1.790 3.970 2.107 . . . 1.0 . . . . . . . . . . . . A . 39 PHE O . . . . . . . . . rr_1fre 1 . 1 . 290 . 1 1 40 LEU C C -2.184 5.234 -1.540 . . . 1.0 . . . . . . . . . . . . A . 40 LEU C . . . . . . . . . rr_1fre 1 . 1 . 291 . 1 1 40 LEU CA C -1.795 5.631 -0.090 . . . 1.0 . . . . . . . . . . . . A . 40 LEU CA . . . . . . . . . rr_1fre 1 . 1 . 292 . 1 1 40 LEU CB C -1.412 7.103 0.005 . . . 1.0 . . . . . . . . . . . . A . 40 LEU CB . . . . . . . . . rr_1fre 1 . 1 . 293 . 1 1 40 LEU CD1 C -3.468 8.233 0.943 . . . 1.0 . . . . . . . . . . . . A . 40 LEU CD1 . . . . . . . . . rr_1fre 1 . 1 . 294 . 1 1 40 LEU CD2 C -2.145 6.698 2.404 . . . 1.0 . . . . . . . . . . . . A . 40 LEU CD2 . . . . . . . . . rr_1fre 1 . 1 . 295 . 1 1 40 LEU CG C -2.063 7.724 1.262 . . . 1.0 . . . . . . . . . . . . A . 40 LEU CG . . . . . . . . . rr_1fre 1 . 1 . 296 . 1 1 40 LEU N N -0.664 4.753 0.370 . . . 1.0 . . . . . . . . . . . . A . 40 LEU N . . . . . . . . . rr_1fre 1 . 1 . 297 . 1 1 40 LEU O O -1.416 4.604 -2.236 . . . 1.0 . . . . . . . . . . . . A . 40 LEU O . . . . . . . . . rr_1fre 1 . 1 . 298 . 1 1 41 PRO C C -3.616 6.154 -4.327 . . . 1.0 . . . . . . . . . . . . A . 41 PRO C . . . . . . . . . rr_1fre 1 . 1 . 299 . 1 1 41 PRO CA C -3.963 5.154 -3.230 . . . 1.0 . . . . . . . . . . . . A . 41 PRO CA . . . . . . . . . rr_1fre 1 . 1 . 300 . 1 1 41 PRO CB C -5.471 5.158 -2.976 . . . 1.0 . . . . . . . . . . . . A . 41 PRO CB . . . . . . . . . rr_1fre 1 . 1 . 301 . 1 1 41 PRO CD C -4.339 6.297 -1.080 . . . 1.0 . . . . . . . . . . . . A . 41 PRO CD . . . . . . . . . rr_1fre 1 . 1 . 302 . 1 1 41 PRO CG C -5.709 6.081 -1.752 . . . 1.0 . . . . . . . . . . . . A . 41 PRO CG . . . . . . . . . rr_1fre 1 . 1 . 303 . 1 1 41 PRO N N -3.403 5.541 -1.918 . . . 1.0 . . . . . . . . . . . . A . 41 PRO N . . . . . . . . . rr_1fre 1 . 1 . 304 . 1 1 41 PRO O O -3.701 7.347 -4.139 . . . 1.0 . . . . . . . . . . . . A . 41 PRO O . . . . . . . . . rr_1fre 1 . 1 . 305 . 1 1 42 ILE C C -4.125 7.444 -6.947 . . . 1.0 . . . . . . . . . . . . A . 42 ILE C . . . . . . . . . rr_1fre 1 . 1 . 306 . 1 1 42 ILE CA C -2.916 6.568 -6.615 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CA . . . . . . . . . rr_1fre 1 . 1 . 307 . 1 1 42 ILE CB C -2.538 5.733 -7.841 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CB . . . . . . . . . rr_1fre 1 . 1 . 308 . 1 1 42 ILE CD1 C -3.472 4.248 -9.620 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CD1 . . . . . . . . . rr_1fre 1 . 1 . 309 . 1 1 42 ILE CG1 C -3.714 4.833 -8.228 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CG1 . . . . . . . . . rr_1fre 1 . 1 . 310 . 1 1 42 ILE CG2 C -1.321 4.866 -7.513 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CG2 . . . . . . . . . rr_1fre 1 . 1 . 311 . 1 1 42 ILE N N -3.252 5.662 -5.482 . . . 1.0 . . . . . . . . . . . . A . 42 ILE N . . . . . . . . . rr_1fre 1 . 1 . 312 . 1 1 42 ILE O O -3.918 8.554 -7.407 . . . 1.0 . . . . . . . . . . . . A . 42 ILE O . . . . . . . . . rr_1fre 1 . 1 . 313 . 1 1 42 ILE OXT O -5.237 6.989 -6.736 . . . 1.0 . . . . . . . . . . . . A . 42 ILE OXT . . . . . . . . . rr_1fre 1 . 1 . 314 . 2 2 1 ZN ZN Zn 4.525 -1.266 -0.050 . . . 1.0 . . . . . . . . . . . . A . 43 ZN ZN . . . . . . . . . rr_1fre 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_1fre _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 1fre.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1fre 1 1 1fre.mr . . XPLOR/CNS 2 distance 'general distance' simple 163 rr_1fre 1 1 1fre.mr . . XPLOR/CNS 3 'dihedral angle' 'Not applicable' 'Not applicable' 27 rr_1fre 1 1 1fre.mr . . XPLOR/CNS 4 distance 'general distance' simple 4 rr_1fre 1 1 1fre.mr . . 'MR format' 5 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1fre 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_1fre _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type 'general distance' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . rr_1fre 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 OR . 1 1 1 1 ARG HA H . . . 1 1 2 2 PRO HD2 H . . . . . 1.8 1.80 3.50 . . . . . . . . . . . . . . . . . . . . 1 . HA . . . . . 2 . HD* . . rr_1fre 1 1 2 OR . 1 1 2 2 PRO HD3 H . . . 1 1 1 1 ARG HA H . . . . . 1.8 1.80 3.50 . . . . . . . . . . . . . . . . . . . . 2 . HD* . . . . . 1 . HA . . rr_1fre 1 2 1 OR . 1 1 4 4 GLU H H . . . 1 1 4 4 GLU HB2 H . . . . . 1.8 1.80 3.70 . . . . . A . 4 GLU H . . A . 4 GLU HB2 . . . 4 . HN . . . . . 4 . HB* . . rr_1fre 1 2 2 OR . 1 1 4 4 GLU H H . . . 1 1 4 4 GLU HB3 H . . . . . 1.8 1.80 3.70 . . . . . A . 4 GLU H . . A . 4 GLU HB3 . . . 4 . HN . . . . . 4 . HB* . . rr_1fre 1 3 1 . . 1 1 4 4 GLU H H . . . 1 1 3 3 LEU HA H . . . . . 1.8 1.80 3.30 . . . . . A . 4 GLU H . . . . . . . . . . 4 . HN . . . . . 3 . HA . . rr_1fre 1 4 1 . . 1 1 5 5 LYS H H . . . 1 1 40 40 LEU H H . . . . . 1.8 1.80 6.80 . . . . . A . 5 LYS H . . A . 40 LEU H . . . 5 . HN . . . . . 40 . HN . . rr_1fre 1 5 1 . . 1 1 5 5 LYS H H . . . 1 1 39 39 PHE HA H . . . . . 1.8 1.80 3.90 . . . . . A . 5 LYS H . . A . 39 PHE HA . . . 5 . HN . . . . . 39 . HA . . rr_1fre 1 6 1 . . 1 1 5 5 LYS H H . . . 1 1 6 6 CYS H H . . . . . 1.8 1.80 3.30 . . . . . A . 5 LYS H . . A . 6 CYS H . . . 5 . HN . . . . . 6 . HN . . rr_1fre 1 7 1 . . 1 1 5 5 LYS H H . . . 1 1 4 4 GLU HA H . . . . . 1.8 1.80 2.70 . . . . . A . 5 LYS H . . A . 4 GLU HA . . . 5 . HN . . . . . 4 . HA . . rr_1fre 1 8 1 . . 1 1 6 6 CYS H H . . . 1 1 5 5 LYS HA H . . . . . 1.8 1.80 5.00 . . . . . A . 6 CYS H . . A . 5 LYS HA . . . 6 . HN . . . . . 5 . HA . . rr_1fre 1 9 1 . . 1 1 6 6 CYS H H . . . 1 1 40 40 LEU HB2 H . . . . . 1.8 1.80 4.70 . . . . . A . 6 CYS H . . A . 40 LEU HB2 . . . 6 . HN . . . . . 40 . HB2 . . rr_1fre 1 10 1 OR . 1 1 6 6 CYS H H . . . 1 1 5 5 LYS HD2 H . . . . . 1.8 1.80 4.50 . . . . . A . 6 CYS H . . A . 5 LYS HD2 . . . 6 . HN . . . . . 5 . HD* . . rr_1fre 1 10 2 OR . 1 1 6 6 CYS H H . . . 1 1 5 5 LYS HD3 H . . . . . 1.8 1.80 4.50 . . . . . A . 6 CYS H . . A . 5 LYS HD3 . . . 6 . HN . . . . . 5 . HD* . . rr_1fre 1 11 1 . . 1 1 7 7 SER H H . . . 1 1 6 6 CYS HA H . . . . . 1.8 1.80 7.80 . . . . . A . 7 SER H . . A . 6 CYS HA . . . 7 . HN . . . . . 6 . HA . . rr_1fre 1 12 1 . . 1 1 11 11 GLU H H . . . 1 1 10 10 ASP HA H . . . . . 1.8 1.80 2.70 . . . . . A . 11 GLU H . . A . 10 ASP HA . . . 11 . HN . . . . . 10 . HA . . rr_1fre 1 13 1 . . 1 1 12 12 ARG H H . . . 1 1 11 11 GLU HA H . . . . . 1.8 1.80 5.00 . . . . . A . 12 ARG H . . A . 11 GLU HA . . . 12 . HN . . . . . 11 . HA . . rr_1fre 1 14 1 . . 1 1 13 13 LEU H H . . . 1 1 8 8 GLU HA H . . . . . 1.8 1.80 8.30 . . . . . A . 13 LEU H . . A . 8 GLU HA . . . 13 . HN . . . . . 8 . HA . . rr_1fre 1 15 1 . . 1 1 13 13 LEU H H . . . 1 1 32 32 LEU H H . . . . . 1.8 1.80 7.30 . . . . . A . 13 LEU H . . A . 32 LEU H . . . 13 . HN . . . . . 32 . HN . . rr_1fre 1 16 1 . . 1 1 13 13 LEU MD1 H . . . 1 1 12 12 ARG HA H . . . . . 1.8 1.80 5.80 . . . . . A . 13 LEU MD1 . . A . 12 ARG HA . . . 13 . HD1* . . . . . 12 . HA . . rr_1fre 1 17 1 . . 1 1 12 12 ARG HA H . . . 1 1 13 13 LEU MD2 H . . . . . 1.8 1.80 5.80 . . . . . A . 12 ARG HA . . A . 13 LEU MD2 . . . 12 . HA . . . . . 13 . HD2* . . rr_1fre 1 18 1 . . 1 1 15 15 LEU H H . . . 1 1 13 13 LEU HA H . . . . . 1.8 1.80 6.30 . . . . . A . 15 LEU H . . A . 13 LEU HA . . . 15 . HN . . . . . 13 . HA . . rr_1fre 1 19 1 . . 1 1 15 15 LEU H H . . . 1 1 16 16 TYR CG C . . . . . 1.8 1.80 7.00 . . . . . A . 15 LEU H . . A . 16 TYR CG . . . 15 . HN . . . . . 16 . CG . . rr_1fre 1 20 1 . . 1 1 15 15 LEU MD2 H . . . 1 1 41 41 PRO HA H . . . . . 1.8 1.80 5.80 . . . . . A . 15 LEU MD2 . . A . 41 PRO HA . . . 15 . HD2* . . . . . 41 . HA . . rr_1fre 1 21 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 26 26 VAL HA H . . . . . 1.8 1.80 5.80 . . . . . A . 15 LEU MD1 . . A . 26 VAL HA . . . 15 . HD1* . . . . . 26 . HA . . rr_1fre 1 22 1 OR . 1 1 15 15 LEU MD1 H . . . 1 1 26 26 VAL MG1 H . . . . . 1.8 1.80 6.80 . . . . . A . 15 LEU MD1 . . A . 26 VAL MG1 . . . 15 . HD1* . . . . . 26 . HG* . . rr_1fre 1 22 2 OR . 1 1 15 15 LEU MD1 H . . . 1 1 26 26 VAL MG2 H . . . . . 1.8 1.80 6.80 . . . . . A . 15 LEU MD1 . . A . 26 VAL MG2 . . . 15 . HD1* . . . . . 26 . HG* . . rr_1fre 1 23 1 . . 1 1 41 41 PRO HA H . . . 1 1 15 15 LEU HA H . . . . . 1.8 1.80 4.30 . . . . . A . 41 PRO HA . . A . 15 LEU HA . . . 41 . HA . . . . . 15 . HA . . rr_1fre 1 24 1 . . 1 1 15 15 LEU MD2 H . . . 1 1 39 39 PHE HB3 H . . . . . 1.8 1.80 6.70 . . . . . A . 15 LEU MD2 . . A . 39 PHE HB3 . . . 15 . HD2* . . . . . 39 . HB1 . . rr_1fre 1 25 1 . . 1 1 15 15 LEU HA H . . . 1 1 16 16 TYR H H . . . . . 1.8 1.80 3.90 . . . . . A . 15 LEU HA . . A . 16 TYR H . . . 15 . HA . . . . . 16 . HN . . rr_1fre 1 26 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 16 16 TYR H H . . . . . 1.8 1.80 7.60 . . . . . A . 15 LEU MD1 . . A . 16 TYR H . . . 15 . HD1* . . . . . 16 . HN . . rr_1fre 1 27 1 . . 1 1 16 16 TYR H H . . . 1 1 15 15 LEU HB2 H . . . . . 1.8 1.80 4.20 . . . . . A . 16 TYR H . . A . 15 LEU HB2 . . . 16 . HN . . . . . 15 . HB2 . . rr_1fre 1 28 1 . . 1 1 40 40 LEU H H . . . 1 1 16 16 TYR H H . . . . . 1.8 1.80 4.90 . . . . . A . 40 LEU H . . A . 16 TYR H . . . 40 . HN . . . . . 16 . HN . . rr_1fre 1 29 1 . . 1 1 16 16 TYR H H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 7.20 . . . . . A . 16 TYR H . . A . 39 PHE CG . . . 16 . HN . . . . . 39 . CG . . rr_1fre 1 30 1 OR . 1 1 16 16 TYR CG C . . . 1 1 40 40 LEU MD1 H . . . . . 1.8 1.80 7.00 . . . . . A . 16 TYR CG . . A . 40 LEU MD1 . . . 16 . CG . . . . . 40 . HD* . . rr_1fre 1 30 2 OR . 1 1 16 16 TYR CG C . . . 1 1 40 40 LEU MD2 H . . . . . 1.8 1.80 7.00 . . . . . A . 16 TYR CG . . A . 40 LEU MD2 . . . 16 . CG . . . . . 40 . HD* . . rr_1fre 1 31 1 OR . 1 1 16 16 TYR CG C . . . 1 1 40 40 LEU HB2 H . . . . . 1.8 1.80 6.40 . . . . . A . 16 TYR CG . . A . 40 LEU HB2 . . . 16 . CG . . . . . 40 . HB* . . rr_1fre 1 31 2 OR . 1 1 16 16 TYR CG C . . . 1 1 40 40 LEU HB3 H . . . . . 1.8 1.80 6.40 . . . . . A . 16 TYR CG . . A . 40 LEU HB3 . . . 16 . CG . . . . . 40 . HB* . . rr_1fre 1 32 1 OR . 1 1 16 16 TYR CG C . . . 1 1 3 3 LEU HB2 H . . . . . 1.8 1.80 8.20 . . . . . A . 16 TYR CG . . . . . . . . . . 16 . CG . . . . . 3 . HB* . . rr_1fre 1 32 2 OR . 1 1 16 16 TYR CG C . . . 1 1 3 3 LEU HB3 H . . . . . 1.8 1.80 8.20 . . . . . A . 16 TYR CG . . . . . . . . . . 16 . CG . . . . . 3 . HB* . . rr_1fre 1 33 1 OR . 1 1 16 16 TYR CZ C . . . 1 1 40 40 LEU MD1 H . . . . . 1.8 1.80 6.00 . . . . . A . 16 TYR CZ . . A . 40 LEU MD1 . . . 16 . CZ . . . . . 40 . HD* . . rr_1fre 1 33 2 OR . 1 1 40 40 LEU MD2 H . . . 1 1 16 16 TYR CZ C . . . . . 1.8 1.80 6.00 . . . . . A . 40 LEU MD2 . . A . 16 TYR CZ . . . 40 . HD* . . . . . 16 . CZ . . rr_1fre 1 34 1 OR . 1 1 16 16 TYR CZ C . . . 1 1 40 40 LEU HB2 H . . . . . 1.8 1.80 7.70 . . . . . A . 16 TYR CZ . . A . 40 LEU HB2 . . . 16 . CZ . . . . . 40 . HB* . . rr_1fre 1 34 2 OR . 1 1 40 40 LEU HB3 H . . . 1 1 16 16 TYR CZ C . . . . . 1.8 1.80 7.70 . . . . . A . 40 LEU HB3 . . A . 16 TYR CZ . . . 40 . HB* . . . . . 16 . CZ . . rr_1fre 1 35 1 . . 1 1 16 16 TYR CZ C . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 6.40 . . . . . A . 16 TYR CZ . . A . 41 PRO HD2 . . . 16 . CZ . . . . . 41 . HD2 . . rr_1fre 1 36 1 . . 1 1 16 16 TYR CG C . . . 1 1 15 15 LEU MD2 H . . . . . 1.8 1.80 8.60 . . . . . A . 16 TYR CG . . A . 15 LEU MD2 . . . 16 . CG . . . . . 15 . HD2* . . rr_1fre 1 37 1 . . 1 1 17 17 CYS H H . . . 1 1 16 16 TYR HA H . . . . . 1.8 1.80 3.30 . . . . . A . 17 CYS H . . A . 16 TYR HA . . . 17 . HN . . . . . 16 . HA . . rr_1fre 1 38 1 . . 1 1 19 19 ASP H H . . . 1 1 19 19 ASP HB3 H . . . . . 1.8 1.80 4.20 . . . . . A . 19 ASP H . . A . 19 ASP HB3 . . . 19 . HN . . . . . 19 . HB1 . . rr_1fre 1 39 1 . . 1 1 19 19 ASP H H . . . 1 1 19 19 ASP HB2 H . . . . . 1.8 1.80 5.80 . . . . . A . 19 ASP H . . A . 19 ASP HB2 . . . 19 . HN . . . . . 19 . HB2 . . rr_1fre 1 40 1 OR . 1 1 19 19 ASP H H . . . 1 1 18 18 LYS HD2 H . . . . . 1.8 1.80 5.20 . . . . . A . 19 ASP H . . A . 18 LYS HD2 . . . 19 . HN . . . . . 18 . HD* . . rr_1fre 1 40 2 OR . 1 1 19 19 ASP H H . . . 1 1 18 18 LYS HD3 H . . . . . 1.8 1.80 5.20 . . . . . A . 19 ASP H . . A . 18 LYS HD3 . . . 19 . HN . . . . . 18 . HD* . . rr_1fre 1 41 1 . . 1 1 20 20 ASP H H . . . 1 1 21 21 GLY H H . . . . . 1.8 1.80 3.10 . . . . . A . 20 ASP H . . A . 21 GLY H . . . 20 . HN . . . . . 21 . HN . . rr_1fre 1 42 1 . . 1 1 21 21 GLY H H . . . 1 1 20 20 ASP HB2 H . . . . . 1.8 1.80 4.00 . . . . . A . 21 GLY H . . A . 20 ASP HB2 . . . 21 . HN . . . . . 20 . HB2 . . rr_1fre 1 43 1 . . 1 1 21 21 GLY H H . . . 1 1 22 22 THR H H . . . . . 1.8 1.80 3.30 . . . . . A . 21 GLY H . . A . 22 THR H . . . 21 . HN . . . . . 22 . HN . . rr_1fre 1 44 1 OR . 1 1 22 22 THR H H . . . 1 1 21 21 GLY HA2 H . . . . . 1.8 1.80 6.00 . . . . . A . 22 THR H . . A . 21 GLY HA2 . . . 22 . HN . . . . . 21 . HA* . . rr_1fre 1 44 2 OR . 1 1 22 22 THR H H . . . 1 1 21 21 GLY HA3 H . . . . . 1.8 1.80 6.00 . . . . . A . 22 THR H . . A . 21 GLY HA3 . . . 22 . HN . . . . . 21 . HA* . . rr_1fre 1 45 1 . . 1 1 20 20 ASP HB2 H . . . 1 1 22 22 THR H H . . . . . 1.8 1.80 3.50 . . . . . A . 20 ASP HB2 . . A . 22 THR H . . . 20 . HB2 . . . . . 22 . HN . . rr_1fre 1 46 1 . . 1 1 25 25 CYS H H . . . 1 1 17 17 CYS HA H . . . . . 1.8 1.80 4.00 . . . . . A . 25 CYS H . . A . 17 CYS HA . . . 25 . HN . . . . . 17 . HA . . rr_1fre 1 47 1 . . 1 1 26 26 VAL H H . . . 1 1 25 25 CYS HA H . . . . . 1.8 1.80 4.80 . . . . . A . 26 VAL H . . A . 25 CYS HA . . . 26 . HN . . . . . 25 . HA . . rr_1fre 1 48 1 . . 1 1 26 26 VAL H H . . . 1 1 26 26 VAL HB H . . . . . 1.8 1.80 3.60 . . . . . A . 26 VAL H . . A . 26 VAL HB . . . 26 . HN . . . . . 26 . HB . . rr_1fre 1 49 1 . . 1 1 26 26 VAL H H . . . 1 1 26 26 VAL MG1 H . . . . . 1.8 1.80 4.20 . . . . . A . 26 VAL H . . A . 26 VAL MG1 . . . 26 . HN . . . . . 26 . HG1* . . rr_1fre 1 50 1 . . 1 1 26 26 VAL MG2 H . . . 1 1 26 26 VAL H H . . . . . 1.8 1.80 4.20 . . . . . A . 26 VAL MG2 . . A . 26 VAL H . . . 26 . HG2* . . . . . 26 . HN . . rr_1fre 1 51 1 . . 1 1 26 26 VAL H H . . . 1 1 27 27 ILE H H . . . . . 1.8 1.80 4.80 . . . . . A . 26 VAL H . . A . 27 ILE H . . . 26 . HN . . . . . 27 . HN . . rr_1fre 1 52 1 . . 1 1 26 26 VAL HA H . . . 1 1 27 27 ILE H H . . . . . 1.8 1.80 8.80 . . . . . A . 26 VAL HA . . A . 27 ILE H . . . 26 . HA . . . . . 27 . HN . . rr_1fre 1 53 1 . . 1 1 27 27 ILE H H . . . 1 1 28 28 CYS H H . . . . . 1.8 1.80 3.80 . . . . . A . 27 ILE H . . A . 28 CYS H . . . 27 . HN . . . . . 28 . HN . . rr_1fre 1 54 1 OR . 1 1 27 27 ILE H H . . . 1 1 26 26 VAL MG1 H . . . . . 1.8 1.80 5.00 . . . . . A . 27 ILE H . . A . 26 VAL MG1 . . . 27 . HN . . . . . 26 . HG* . . rr_1fre 1 54 2 OR . 1 1 26 26 VAL MG2 H . . . 1 1 27 27 ILE H H . . . . . 1.8 1.80 5.00 . . . . . A . 26 VAL MG2 . . A . 27 ILE H . . . 26 . HG* . . . . . 27 . HN . . rr_1fre 1 55 1 . . 1 1 28 28 CYS H H . . . 1 1 27 27 ILE HA H . . . . . 1.8 1.80 7.80 . . . . . A . 28 CYS H . . A . 27 ILE HA . . . 28 . HN . . . . . 27 . HA . . rr_1fre 1 56 1 . . 1 1 34 34 HIS HD2 H . . . 1 1 27 27 ILE HB H . . . . . 1.8 1.80 3.70 . . . . . A . 34 HIS HD2 . . A . 27 ILE HB . . . 34 . HD2 . . . . . 27 . HB . . rr_1fre 1 57 1 . . 1 1 29 29 ARG H H . . . 1 1 30 30 ASP H H . . . . . 1.8 1.80 3.70 . . . . . A . 29 ARG H . . A . 30 ASP H . . . 29 . HN . . . . . 30 . HN . . rr_1fre 1 58 1 . . 1 1 29 29 ARG H H . . . 1 1 27 27 ILE MG H . . . . . 1.8 1.80 5.80 . . . . . A . 29 ARG H . . A . 27 ILE MG . . . 29 . HN . . . . . 27 . HG2* . . rr_1fre 1 59 1 OR . 1 1 34 34 HIS HD2 H . . . 1 1 27 27 ILE HG12 H . . . . . 1.8 1.80 7.00 . . . . . A . 34 HIS HD2 . . A . 27 ILE HG12 . . . 34 . HD2 . . . . . 27 . HG1* . . rr_1fre 1 59 2 OR . 1 1 34 34 HIS HD2 H . . . 1 1 27 27 ILE HG13 H . . . . . 1.8 1.80 7.00 . . . . . A . 34 HIS HD2 . . A . 27 ILE HG13 . . . 34 . HD2 . . . . . 27 . HG1* . . rr_1fre 1 60 1 . . 1 1 34 34 HIS HD2 H . . . 1 1 27 27 ILE MG H . . . . . 1.8 1.80 7.00 . . . . . A . 34 HIS HD2 . . A . 27 ILE MG . . . 34 . HD2 . . . . . 27 . HG2* . . rr_1fre 1 61 1 . . 1 1 35 35 ALA H H . . . 1 1 34 34 HIS HA H . . . . . 1.8 1.80 4.20 . . . . . A . 35 ALA H . . A . 34 HIS HA . . . 35 . HN . . . . . 34 . HA . . rr_1fre 1 62 1 . . 1 1 35 35 ALA H H . . . 1 1 32 32 LEU HA H . . . . . 1.8 1.80 4.70 . . . . . A . 35 ALA H . . A . 32 LEU HA . . . 35 . HN . . . . . 32 . HA . . rr_1fre 1 63 1 . . 1 1 37 37 HIS HD2 H . . . 1 1 39 39 PHE HB2 H . . . . . 1.8 1.80 5.40 . . . . . A . 37 HIS HD2 . . A . 39 PHE HB2 . . . 37 . HD2 . . . . . 39 . HB2 . . rr_1fre 1 64 1 . . 1 1 39 39 PHE H H . . . 1 1 38 38 ASN HA H . . . . . 1.8 1.80 2.90 . . . . . A . 39 PHE H . . A . 38 ASN HA . . . 39 . HN . . . . . 38 . HA . . rr_1fre 1 65 1 . . 1 1 39 39 PHE CG C . . . 1 1 40 40 LEU HA H . . . . . 1.8 1.80 7.20 . . . . . A . 39 PHE CG . . A . 40 LEU HA . . . 39 . CG . . . . . 40 . HA . . rr_1fre 1 66 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 5.50 . . . . . A . 15 LEU MD1 . . A . 39 PHE CG . . . 15 . HD1* . . . . . 39 . CG . . rr_1fre 1 67 1 . . 1 1 39 39 PHE CG C . . . 1 1 15 15 LEU HB3 H . . . . . 1.8 1.80 5.70 . . . . . A . 39 PHE CG . . A . 15 LEU HB3 . . . 39 . CG . . . . . 15 . HB1 . . rr_1fre 1 68 1 . . 1 1 39 39 PHE CG C . . . 1 1 17 17 CYS HB2 H . . . . . 1.8 1.80 4.90 . . . . . A . 39 PHE CG . . A . 17 CYS HB2 . . . 39 . CG . . . . . 17 . HB2 . . rr_1fre 1 69 1 . . 1 1 39 39 PHE CG C . . . 1 1 17 17 CYS HB3 H . . . . . 1.8 1.80 9.30 . . . . . A . 39 PHE CG . . A . 17 CYS HB3 . . . 39 . CG . . . . . 17 . HB1 . . rr_1fre 1 70 1 . . 1 1 39 39 PHE CZ C . . . 1 1 30 30 ASP HA H . . . . . 1.8 1.80 8.30 . . . . . A . 39 PHE CZ . . A . 30 ASP HA . . . 39 . CZ . . . . . 30 . HA . . rr_1fre 1 71 1 . . 1 1 17 17 CYS HB2 H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 8.80 . . . . . A . 17 CYS HB2 . . A . 39 PHE CZ . . . 17 . HB2 . . . . . 39 . CZ . . rr_1fre 1 72 1 . . 1 1 27 27 ILE HA H . . . 1 1 39 39 PHE HZ H . . . . . 1.8 1.80 5.20 . . . . . A . 27 ILE HA . . A . 39 PHE HZ . . . 27 . HA . . . . . 39 . HZ . . rr_1fre 1 73 1 . . 1 1 17 17 CYS HB3 H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 5.30 . . . . . A . 17 CYS HB3 . . A . 39 PHE CZ . . . 17 . HB1 . . . . . 39 . CZ . . rr_1fre 1 74 1 OR . 1 1 39 39 PHE CZ C . . . 1 1 27 27 ILE HG12 H . . . . . 1.8 1.80 6.30 . . . . . A . 39 PHE CZ . . A . 27 ILE HG12 . . . 39 . CZ . . . . . 27 . HG1* . . rr_1fre 1 74 2 OR . 1 1 27 27 ILE HG13 H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 6.30 . . . . . A . 27 ILE HG13 . . A . 39 PHE CZ . . . 27 . HG1* . . . . . 39 . CZ . . rr_1fre 1 75 1 . . 1 1 39 39 PHE CZ C . . . 1 1 27 27 ILE MD H . . . . . 1.8 1.80 7.70 . . . . . A . 39 PHE CZ . . A . 27 ILE MD . . . 39 . CZ . . . . . 27 . HD1* . . rr_1fre 1 76 1 . . 1 1 27 27 ILE HB H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 5.50 . . . . . A . 27 ILE HB . . A . 39 PHE CZ . . . 27 . HB . . . . . 39 . CZ . . rr_1fre 1 77 1 . . 1 1 40 40 LEU H H . . . 1 1 39 39 PHE HA H . . . . . 1.8 1.80 2.70 . . . . . A . 40 LEU H . . A . 39 PHE HA . . . 40 . HN . . . . . 39 . HA . . rr_1fre 1 78 1 . . 1 1 40 40 LEU H H . . . 1 1 39 39 PHE HB2 H . . . . . 1.8 1.80 5.20 . . . . . A . 40 LEU H . . A . 39 PHE HB2 . . . 40 . HN . . . . . 39 . HB2 . . rr_1fre 1 79 1 . . 1 1 40 40 LEU H H . . . 1 1 39 39 PHE HB3 H . . . . . 1.8 1.80 4.20 . . . . . A . 40 LEU H . . A . 39 PHE HB3 . . . 40 . HN . . . . . 39 . HB1 . . rr_1fre 1 80 1 . . 1 1 40 40 LEU H H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 4.90 . . . . . A . 40 LEU H . . A . 39 PHE CG . . . 40 . HN . . . . . 39 . CG . . rr_1fre 1 81 1 OR . 1 1 40 40 LEU HA H . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 3.50 . . . . . A . 40 LEU HA . . A . 41 PRO HD2 . . . 40 . HA . . . . . 41 . HD* . . rr_1fre 1 81 2 OR . 1 1 40 40 LEU HA H . . . 1 1 41 41 PRO HD3 H . . . . . 1.8 1.80 3.50 . . . . . A . 40 LEU HA . . A . 41 PRO HD3 . . . 40 . HA . . . . . 41 . HD* . . rr_1fre 1 82 1 OR . 1 1 40 40 LEU MD2 H . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 5.00 . . . . . A . 40 LEU MD2 . . A . 41 PRO HD2 . . . 40 . HD* . . . . . 41 . HD2 . . rr_1fre 1 82 2 OR . 1 1 40 40 LEU MD1 H . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 5.00 . . . . . A . 40 LEU MD1 . . A . 41 PRO HD2 . . . 40 . HD* . . . . . 41 . HD2 . . rr_1fre 1 83 1 OR . 1 1 41 41 PRO HD3 H . . . 1 1 40 40 LEU MD1 H . . . . . 1.8 1.80 5.00 . . . . . A . 41 PRO HD3 . . A . 40 LEU MD1 . . . 41 . HD1 . . . . . 40 . HD* . . rr_1fre 1 83 2 OR . 1 1 40 40 LEU MD2 H . . . 1 1 41 41 PRO HD3 H . . . . . 1.8 1.80 5.00 . . . . . A . 40 LEU MD2 . . A . 41 PRO HD3 . . . 40 . HD* . . . . . 41 . HD1 . . rr_1fre 1 84 1 . . 1 1 40 40 LEU HA H . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 3.80 . . . . . A . 40 LEU HA . . A . 41 PRO HD2 . . . 40 . HA . . . . . 41 . HD2 . . rr_1fre 1 85 1 . . 1 1 10 10 ASP H H . . . 1 1 13 13 LEU HG H . . . . . 1.8 1.80 7.30 . . . . . A . 10 ASP H . . A . 13 LEU HG . . . 10 . HN . . . . . 13 . HG . . rr_1fre 1 86 1 . . 1 1 13 13 LEU MD1 H . . . 1 1 10 10 ASP H H . . . . . 1.8 1.80 7.50 . . . . . A . 13 LEU MD1 . . A . 10 ASP H . . . 13 . HD1* . . . . . 10 . HN . . rr_1fre 1 87 1 . . 1 1 27 27 ILE H H . . . 1 1 15 15 LEU HB2 H . . . . . 1.8 1.80 6.80 . . . . . A . 27 ILE H . . A . 15 LEU HB2 . . . 27 . HN . . . . . 15 . HB2 . . rr_1fre 1 88 1 . . 1 1 15 15 LEU MD2 H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 6.20 . . . . . A . 15 LEU MD2 . . A . 39 PHE CG . . . 15 . HD2* . . . . . 39 . CG . . rr_1fre 1 89 1 . . 1 1 39 39 PHE CG C . . . 1 1 15 15 LEU HB2 H . . . . . 1.8 1.80 4.40 . . . . . A . 39 PHE CG . . A . 15 LEU HB2 . . . 39 . CG . . . . . 15 . HB2 . . rr_1fre 1 90 1 . . 1 1 39 39 PHE CG C . . . 1 1 15 15 LEU HG H . . . . . 1.8 1.80 5.80 . . . . . A . 39 PHE CG . . A . 15 LEU HG . . . 39 . CG . . . . . 15 . HG . . rr_1fre 1 91 1 . . 1 1 27 27 ILE HA H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 6.00 . . . . . A . 27 ILE HA . . A . 39 PHE CZ . . . 27 . HA . . . . . 39 . CZ . . rr_1fre 1 92 1 . . 1 1 16 16 TYR CG C . . . 1 1 40 40 LEU HG H . . . . . 1.8 1.80 6.00 . . . . . A . 16 TYR CG . . A . 40 LEU HG . . . 16 . CG . . . . . 40 . HG . . rr_1fre 1 93 1 . . 1 1 34 34 HIS HE1 H . . . 1 1 28 28 CYS HA H . . . . . 1.8 1.80 7.00 . . . . . A . 34 HIS HE1 . . A . 28 CYS HA . . . 34 . HE1 . . . . . 28 . HA . . rr_1fre 1 94 1 OR . 1 1 9 9 HIS HE1 H . . . 1 1 9 9 HIS HB2 H . . . . . 1.8 1.80 4.80 . . . . . A . 9 HIS HE1 . . A . 9 HIS HB2 . . . 9 . HE1 . . . . . 9 . HB* . . rr_1fre 1 94 2 OR . 1 1 9 9 HIS HE1 H . . . 1 1 9 9 HIS HB3 H . . . . . 1.8 1.80 4.80 . . . . . A . 9 HIS HE1 . . A . 9 HIS HB3 . . . 9 . HE1 . . . . . 9 . HB* . . rr_1fre 1 95 1 . . 1 1 9 9 HIS HE1 H . . . 1 1 10 10 ASP HB2 H . . . . . 1.8 1.80 5.80 . . . . . A . 9 HIS HE1 . . A . 10 ASP HB2 . . . 9 . HE1 . . . . . 10 . HB2 . . rr_1fre 1 96 1 . . 1 1 9 9 HIS HE1 H . . . 1 1 8 8 GLU HB3 H . . . . . 1.8 1.80 6.80 . . . . . A . 9 HIS HE1 . . A . 8 GLU HB3 . . . 9 . HE1 . . . . . 8 . HB1 . . rr_1fre 1 97 1 . . 1 1 13 13 LEU MD1 H . . . 1 1 30 30 ASP HB3 H . . . . . 1.8 1.80 5.00 . . . . . A . 13 LEU MD1 . . A . 30 ASP HB3 . . . 13 . HD1* . . . . . 30 . HB1 . . rr_1fre 1 98 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 39 39 PHE HB2 H . . . . . 1.8 1.80 6.80 . . . . . A . 15 LEU MD1 . . A . 39 PHE HB2 . . . 15 . HD1* . . . . . 39 . HB2 . . rr_1fre 1 99 1 . . 1 1 9 9 HIS HE1 H . . . 1 1 10 10 ASP HB3 H . . . . . 1.8 1.80 6.50 . . . . . A . 9 HIS HE1 . . A . 10 ASP HB3 . . . 9 . HE1 . . . . . 10 . HB1 . . rr_1fre 1 100 1 OR . 1 1 34 34 HIS HE1 H . . . 1 1 28 28 CYS HB2 H . . . . . 1.8 1.80 5.50 . . . . . A . 34 HIS HE1 . . A . 28 CYS HB2 . . . 34 . HE1 . . . . . 28 . HB* . . rr_1fre 1 100 2 OR . 1 1 34 34 HIS HE1 H . . . 1 1 28 28 CYS HB3 H . . . . . 1.8 1.80 5.50 . . . . . A . 34 HIS HE1 . . A . 28 CYS HB3 . . . 34 . HE1 . . . . . 28 . HB* . . rr_1fre 1 101 1 . . 1 1 15 15 LEU H H . . . 1 1 14 14 LYS H H . . . . . 1.8 1.80 4.80 . . . . . A . 15 LEU H . . A . 14 LYS H . . . 15 . HN . . . . . 14 . HN . . rr_1fre 1 102 1 . . 1 1 8 8 GLU H H . . . 1 1 9 9 HIS H H . . . . . 1.8 1.80 5.00 . . . . . A . 8 GLU H . . A . 9 HIS H . . . 8 . HN . . . . . 9 . HN . . rr_1fre 1 103 1 . . 1 1 17 17 CYS H H . . . 1 1 18 18 LYS HG3 H . . . . . 1.8 1.80 6.80 . . . . . A . 17 CYS H . . A . 18 LYS HG3 . . . 17 . HN . . . . . 18 . HG1* . . rr_1fre 1 104 1 . . 1 1 17 17 CYS H H . . . 1 1 18 18 LYS HG2 H . . . . . 1.8 1.80 6.80 . . . . . A . 17 CYS H . . A . 18 LYS HG2 . . . 17 . HN . . . . . 18 . HG2* . . rr_1fre 1 105 1 . . 1 1 11 11 GLU H H . . . 1 1 13 13 LEU MD1 H . . . . . 1.8 1.80 7.30 . . . . . A . 11 GLU H . . A . 13 LEU MD1 . . . 11 . HN . . . . . 13 . HD1* . . rr_1fre 1 106 1 . . 1 1 11 11 GLU H H . . . 1 1 13 13 LEU MD2 H . . . . . 1.8 1.80 7.30 . . . . . A . 11 GLU H . . A . 13 LEU MD2 . . . 11 . HN . . . . . 13 . HD2* . . rr_1fre 1 107 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 39 39 PHE HZ H . . . . . 1.8 1.80 5.80 . . . . . A . 15 LEU MD1 . . A . 39 PHE HZ . . . 15 . HD1* . . . . . 39 . HZ . . rr_1fre 1 108 1 . . 1 1 28 28 CYS H H . . . 1 1 30 30 ASP HB2 H . . . . . 1.8 1.80 5.00 . . . . . A . 28 CYS H . . A . 30 ASP HB2 . . . 28 . HN . . . . . 30 . HB2 . . rr_1fre 1 109 1 . . 1 1 30 30 ASP H H . . . 1 1 13 13 LEU HG H . . . . . 1.8 1.80 6.30 . . . . . A . 30 ASP H . . A . 13 LEU HG . . . 30 . HN . . . . . 13 . HG* . . rr_1fre 1 110 1 . . 1 1 13 13 LEU MD1 H . . . 1 1 30 30 ASP HB2 H . . . . . 1.8 1.80 6.50 . . . . . A . 13 LEU MD1 . . A . 30 ASP HB2 . . . 13 . HD1* . . . . . 30 . HB2 . . rr_1fre 1 111 1 . . 1 1 10 10 ASP HA H . . . 1 1 14 14 LYS HA H . . . . . 1.8 1.80 7.80 . . . . . A . 10 ASP HA . . A . 14 LYS HA . . . 10 . HA . . . . . 14 . HA . . rr_1fre 1 112 1 . . 1 1 13 13 LEU MD1 H . . . 1 1 10 10 ASP HB2 H . . . . . 1.8 1.80 5.50 . . . . . A . 13 LEU MD1 . . A . 10 ASP HB2 . . . 13 . HD1* . . . . . 10 . HB2 . . rr_1fre 1 113 1 . . 1 1 13 13 LEU MD2 H . . . 1 1 10 10 ASP HB2 H . . . . . 1.8 1.80 6.50 . . . . . A . 13 LEU MD2 . . A . 10 ASP HB2 . . . 13 . HD2* . . . . . 10 . HB2 . . rr_1fre 1 114 1 . . 1 1 39 39 PHE HA H . . . 1 1 6 6 CYS HA H . . . . . 1.8 1.80 4.80 . . . . . A . 39 PHE HA . . A . 6 CYS HA . . . 39 . HA . . . . . 6 . HA . . rr_1fre 1 115 1 . . 1 1 16 16 TYR CZ C . . . 1 1 41 41 PRO HD3 H . . . . . 1.8 1.80 5.00 . . . . . A . 16 TYR CZ . . A . 41 PRO HD3 . . . 16 . CZ . . . . . 41 . HD1 . . rr_1fre 1 116 1 . . 1 1 16 16 TYR CG C . . . 1 1 41 41 PRO HD2 H . . . . . 1.8 1.80 4.80 . . . . . A . 16 TYR CG . . A . 41 PRO HD2 . . . 16 . CG . . . . . 41 . HD2 . . rr_1fre 1 117 1 OR . 1 1 39 39 PHE CG C . . . 1 1 26 26 VAL MG1 H . . . . . 1.8 1.80 7.80 . . . . . A . 39 PHE CG . . A . 26 VAL MG1 . . . 39 . CG . . . . . 26 . HG* . . rr_1fre 1 117 2 OR . 1 1 26 26 VAL MG2 H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 7.80 . . . . . A . 26 VAL MG2 . . A . 39 PHE CG . . . 26 . HG* . . . . . 39 . CG . . rr_1fre 1 118 1 . . 1 1 26 26 VAL MG2 H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 6.30 . . . . . A . 26 VAL MG2 . . A . 39 PHE CZ . . . 26 . HG2* . . . . . 39 . CZ . . rr_1fre 1 119 1 . . 1 1 16 16 TYR CG C . . . 1 1 3 3 LEU HG H . . . . . 1.8 1.80 6.80 . . . . . A . 16 TYR CG . . . . . . . . . . 16 . CG . . . . . 3 . HG . . rr_1fre 1 120 1 OR . 1 1 35 35 ALA MB H . . . 1 1 27 27 ILE HG12 H . . . . . 1.8 1.80 6.00 . . . . . A . 35 ALA MB . . A . 27 ILE HG12 . . . 35 . HB* . . . . . 27 . HG1* . . rr_1fre 1 120 2 OR . 1 1 27 27 ILE HG13 H . . . 1 1 35 35 ALA MB H . . . . . 1.8 1.80 6.00 . . . . . A . 27 ILE HG13 . . A . 35 ALA MB . . . 27 . HG1* . . . . . 35 . HB* . . rr_1fre 1 121 1 OR . 1 1 15 15 LEU MD2 H . . . 1 1 18 18 LYS HG3 H . . . . . 1.8 1.80 8.80 . . . . . A . 15 LEU MD2 . . A . 18 LYS HG3 . . . 15 . HD2* . . . . . 18 . HG* . . rr_1fre 1 121 2 OR . 1 1 15 15 LEU MD2 H . . . 1 1 18 18 LYS HG2 H . . . . . 1.8 1.80 8.80 . . . . . A . 15 LEU MD2 . . A . 18 LYS HG2 . . . 15 . HD2* . . . . . 18 . HG* . . rr_1fre 1 122 1 OR . 1 1 39 39 PHE HB3 H . . . 1 1 15 15 LEU HB2 H . . . . . 1.8 1.80 5.30 . . . . . A . 39 PHE HB3 . . A . 15 LEU HB2 . . . 39 . HB1 . . . . . 15 . HB* . . rr_1fre 1 122 2 OR . 1 1 39 39 PHE HB3 H . . . 1 1 15 15 LEU HB3 H . . . . . 1.8 1.80 5.30 . . . . . A . 39 PHE HB3 . . A . 15 LEU HB3 . . . 39 . HB1 . . . . . 15 . HB* . . rr_1fre 1 123 1 OR . 1 1 16 16 TYR HB3 H . . . 1 1 3 3 LEU MD1 H . . . . . 1.8 1.80 7.00 . . . . . A . 16 TYR HB3 . . . . . . . . . . 16 . HB1 . . . . . 3 . HD* . . rr_1fre 1 123 2 OR . 1 1 3 3 LEU MD2 H . . . 1 1 16 16 TYR HB3 H . . . . . 1.8 1.80 7.00 . . . . . . . . . . . . A . 16 TYR HB3 . . . 3 . HD* . . . . . 16 . HB1 . . rr_1fre 1 124 1 OR . 1 1 10 10 ASP H H . . . 1 1 14 14 LYS HG2 H . . . . . 1.8 1.80 5.50 . . . . . A . 10 ASP H . . A . 14 LYS HG2 . . . 10 . HN . . . . . 14 . HG* . . rr_1fre 1 124 2 OR . 1 1 10 10 ASP H H . . . 1 1 14 14 LYS HG3 H . . . . . 1.8 1.80 5.50 . . . . . A . 10 ASP H . . A . 14 LYS HG3 . . . 10 . HN . . . . . 14 . HG* . . rr_1fre 1 125 1 OR . 1 1 10 10 ASP H H . . . 1 1 14 14 LYS HD2 H . . . . . 1.8 1.80 6.50 . . . . . A . 10 ASP H . . A . 14 LYS HD2 . . . 10 . HN . . . . . 14 . HD* . . rr_1fre 1 125 2 OR . 1 1 10 10 ASP H H . . . 1 1 14 14 LYS HD3 H . . . . . 1.8 1.80 6.50 . . . . . A . 10 ASP H . . A . 14 LYS HD3 . . . 10 . HN . . . . . 14 . HD* . . rr_1fre 1 126 1 . . 1 1 25 25 CYS H H . . . 1 1 27 27 ILE HA H . . . . . 1.8 1.80 4.50 . . . . . A . 25 CYS H . . A . 27 ILE HA . . . 25 . HN . . . . . 27 . HA . . rr_1fre 1 127 1 . . 1 1 39 39 PHE CG C . . . 1 1 25 25 CYS HB2 H . . . . . 1.8 1.80 7.30 . . . . . A . 39 PHE CG . . A . 25 CYS HB2 . . . 39 . CG . . . . . 25 . HB2 . . rr_1fre 1 128 1 . . 1 1 39 39 PHE CZ C . . . 1 1 25 25 CYS HB2 H . . . . . 1.8 1.80 6.30 . . . . . A . 39 PHE CZ . . A . 25 CYS HB2 . . . 39 . CZ . . . . . 25 . HB2 . . rr_1fre 1 129 1 . . 1 1 26 26 VAL H H . . . 1 1 25 25 CYS HB3 H . . . . . 1.8 1.80 4.30 . . . . . A . 26 VAL H . . A . 25 CYS HB3 . . . 26 . HN . . . . . 25 . HB1 . . rr_1fre 1 130 1 OR . 1 1 39 39 PHE HB2 H . . . 1 1 15 15 LEU HB2 H . . . . . 1.8 1.80 6.80 . . . . . A . 39 PHE HB2 . . A . 15 LEU HB2 . . . 39 . HB2 . . . . . 15 . HB* . . rr_1fre 1 130 2 OR . 1 1 39 39 PHE HB2 H . . . 1 1 15 15 LEU HB3 H . . . . . 1.8 1.80 6.80 . . . . . A . 39 PHE HB2 . . A . 15 LEU HB3 . . . 39 . HB2 . . . . . 15 . HB* . . rr_1fre 1 131 1 OR . 1 1 39 39 PHE HA H . . . 1 1 27 27 ILE HG13 H . . . . . 1.8 1.80 6.50 . . . . . A . 39 PHE HA . . A . 27 ILE HG13 . . . 39 . HA . . . . . 27 . HG* . . rr_1fre 1 131 2 OR . 1 1 39 39 PHE HA H . . . 1 1 27 27 ILE HG12 H . . . . . 1.8 1.80 6.50 . . . . . A . 39 PHE HA . . A . 27 ILE HG12 . . . 39 . HA . . . . . 27 . HG* . . rr_1fre 1 131 3 OR . 1 1 39 39 PHE HA H . . . 1 1 27 27 ILE MG H . . . . . 1.8 1.80 6.50 . . . . . A . 39 PHE HA . . A . 27 ILE MG . . . 39 . HA . . . . . 27 . HG* . . rr_1fre 1 132 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 39 39 PHE HB3 H . . . . . 1.8 1.80 6.50 . . . . . A . 15 LEU MD1 . . A . 39 PHE HB3 . . . 15 . HD1* . . . . . 39 . HB1 . . rr_1fre 1 133 1 OR . 1 1 34 34 HIS H H . . . 1 1 32 32 LEU HB2 H . . . . . 1.8 1.80 5.80 . . . . . A . 34 HIS H . . A . 32 LEU HB2 . . . 34 . HN . . . . . 32 . HB* . . rr_1fre 1 133 2 OR . 1 1 34 34 HIS H H . . . 1 1 32 32 LEU HB3 H . . . . . 1.8 1.80 5.80 . . . . . A . 34 HIS H . . A . 32 LEU HB3 . . . 34 . HN . . . . . 32 . HB* . . rr_1fre 1 134 1 . . 1 1 39 39 PHE HA H . . . 1 1 4 4 GLU HA H . . . . . 1.8 1.80 5.00 . . . . . A . 39 PHE HA . . A . 4 GLU HA . . . 39 . HA . . . . . 4 . HA . . rr_1fre 1 135 1 . . 1 1 9 9 HIS HB3 H . . . 1 1 38 38 ASN H H . . . . . 1.8 1.80 6.00 . . . . . A . 9 HIS HB3 . . A . 38 ASN H . . . 9 . HB1 . . . . . 38 . HN . . rr_1fre 1 136 1 OR . 1 1 37 37 HIS HD2 H . . . 1 1 38 38 ASN HB2 H . . . . . 1.8 1.80 4.30 . . . . . A . 37 HIS HD2 . . A . 38 ASN HB2 . . . 37 . HD2 . . . . . 38 . HB* . . rr_1fre 1 136 2 OR . 1 1 37 37 HIS HD2 H . . . 1 1 38 38 ASN HB3 H . . . . . 1.8 1.80 4.30 . . . . . A . 37 HIS HD2 . . A . 38 ASN HB3 . . . 37 . HD2 . . . . . 38 . HB* . . rr_1fre 1 137 1 . . 1 1 39 39 PHE HB2 H . . . 1 1 9 9 HIS HD2 H . . . . . 1.8 1.80 6.30 . . . . . A . 39 PHE HB2 . . A . 9 HIS HD2 . . . 39 . HB2 . . . . . 9 . HD2 . . rr_1fre 1 138 1 OR . 1 1 39 39 PHE H H . . . 1 1 38 38 ASN HB2 H . . . . . 1.8 1.80 5.80 . . . . . A . 39 PHE H . . A . 38 ASN HB2 . . . 39 . HN . . . . . 38 . HB* . . rr_1fre 1 138 2 OR . 1 1 39 39 PHE H H . . . 1 1 38 38 ASN HB3 H . . . . . 1.8 1.80 5.80 . . . . . A . 39 PHE H . . A . 38 ASN HB3 . . . 39 . HN . . . . . 38 . HB* . . rr_1fre 1 139 1 OR . 1 1 37 37 HIS HE1 H . . . 1 1 5 5 LYS HB2 H . . . . . 1.8 1.80 5.80 . . . . . A . 37 HIS HE1 . . A . 5 LYS HB2 . . . 37 . HE1 . . . . . 5 . HB* . . rr_1fre 1 139 2 OR . 1 1 37 37 HIS HE1 H . . . 1 1 5 5 LYS HB3 H . . . . . 1.8 1.80 5.80 . . . . . A . 37 HIS HE1 . . A . 5 LYS HB3 . . . 37 . HE1 . . . . . 5 . HB* . . rr_1fre 1 140 1 . . 1 1 37 37 HIS HE1 H . . . 1 1 7 7 SER HB2 H . . . . . 1.8 1.80 4.30 . . . . . A . 37 HIS HE1 . . A . 7 SER HB2 . . . 37 . HE1 . . . . . 7 . HB2 . . rr_1fre 1 141 1 OR . 1 1 37 37 HIS HE1 H . . . 1 1 5 5 LYS HG2 H . . . . . 1.8 1.80 6.50 . . . . . A . 37 HIS HE1 . . A . 5 LYS HG2 . . . 37 . HE1 . . . . . 5 . HG* . . rr_1fre 1 141 2 OR . 1 1 37 37 HIS HE1 H . . . 1 1 5 5 LYS HG3 H . . . . . 1.8 1.80 6.50 . . . . . A . 37 HIS HE1 . . A . 5 LYS HG3 . . . 37 . HE1 . . . . . 5 . HG* . . rr_1fre 1 142 1 OR . 1 1 13 13 LEU H H . . . 1 1 32 32 LEU HB2 H . . . . . 1.8 1.80 8.30 . . . . . A . 13 LEU H . . A . 32 LEU HB2 . . . 13 . HN . . . . . 32 . HB* . . rr_1fre 1 142 2 OR . 1 1 13 13 LEU H H . . . 1 1 32 32 LEU HB3 H . . . . . 1.8 1.80 8.30 . . . . . A . 13 LEU H . . A . 32 LEU HB3 . . . 13 . HN . . . . . 32 . HB* . . rr_1fre 1 143 1 . . 1 1 16 16 TYR CZ C . . . 1 1 3 3 LEU HG H . . . . . 1.8 1.80 7.80 . . . . . A . 16 TYR CZ . . . . . . . . . . 16 . CZ . . . . . 3 . HG* . . rr_1fre 1 144 1 . . 1 1 27 27 ILE MD H . . . 1 1 25 25 CYS HB3 H . . . . . 1.8 1.80 7.30 . . . . . A . 27 ILE MD . . A . 25 CYS HB3 . . . 27 . HD1* . . . . . 25 . HB1 . . rr_1fre 1 145 1 . . 1 1 17 17 CYS HA H . . . 1 1 27 27 ILE MD H . . . . . 1.8 1.80 6.50 . . . . . A . 17 CYS HA . . A . 27 ILE MD . . . 17 . HA . . . . . 27 . HD1* . . rr_1fre 1 146 1 . . 1 1 27 27 ILE HA H . . . 1 1 18 18 LYS H H . . . . . 1.8 1.80 6.80 . . . . . A . 27 ILE HA . . A . 18 LYS H . . . 27 . HA . . . . . 18 . HN . . rr_1fre 1 147 1 OR . 1 1 11 11 GLU H H . . . 1 1 13 13 LEU HB2 H . . . . . 1.8 1.80 6.80 . . . . . A . 11 GLU H . . A . 13 LEU HB2 . . . 11 . HN . . . . . 13 . HB* . . rr_1fre 1 147 2 OR . 1 1 11 11 GLU H H . . . 1 1 13 13 LEU HB3 H . . . . . 1.8 1.80 6.80 . . . . . A . 11 GLU H . . A . 13 LEU HB3 . . . 11 . HN . . . . . 13 . HB* . . rr_1fre 1 148 1 . . 1 1 39 39 PHE CG C . . . 1 1 27 27 ILE HB H . . . . . 1.8 1.80 6.80 . . . . . A . 39 PHE CG . . A . 27 ILE HB . . . 39 . CG . . . . . 27 . HB . . rr_1fre 1 149 1 OR . 1 1 37 37 HIS HD2 H . . . 1 1 8 8 GLU HG2 H . . . . . 1.8 1.80 6.30 . . . . . A . 37 HIS HD2 . . A . 8 GLU HG2 . . . 37 . HD2 . . . . . 8 . HG* . . rr_1fre 1 149 2 OR . 1 1 37 37 HIS HD2 H . . . 1 1 8 8 GLU HG3 H . . . . . 1.8 1.80 6.30 . . . . . A . 37 HIS HD2 . . A . 8 GLU HG3 . . . 37 . HD2 . . . . . 8 . HG* . . rr_1fre 1 150 1 OR . 1 1 39 39 PHE CG C . . . 1 1 4 4 GLU HB2 H . . . . . 1.8 1.80 7.30 . . . . . A . 39 PHE CG . . A . 4 GLU HB2 . . . 39 . CG . . . . . 4 . HB* . . rr_1fre 1 150 2 OR . 1 1 4 4 GLU HB3 H . . . 1 1 39 39 PHE CG C . . . . . 1.8 1.80 7.30 . . . . . A . 4 GLU HB3 . . A . 39 PHE CG . . . 4 . HB* . . . . . 39 . CG . . rr_1fre 1 151 1 OR . 1 1 39 39 PHE CZ C . . . 1 1 4 4 GLU HB2 H . . . . . 1.8 1.80 7.70 . . . . . A . 39 PHE CZ . . A . 4 GLU HB2 . . . 39 . CZ . . . . . 4 . HB* . . rr_1fre 1 151 2 OR . 1 1 4 4 GLU HB3 H . . . 1 1 39 39 PHE CZ C . . . . . 1.8 1.80 7.70 . . . . . A . 4 GLU HB3 . . A . 39 PHE CZ . . . 4 . HB* . . . . . 39 . CZ . . rr_1fre 1 152 1 . . 1 1 3 3 LEU HA H . . . 1 1 15 15 LEU MD2 H . . . . . 1.8 1.80 8.50 . . . . . . . . . . . . A . 15 LEU MD2 . . . 3 . HA . . . . . 15 . HD2* . . rr_1fre 1 153 1 . . 1 1 15 15 LEU N N . . . 1 1 40 40 LEU O O . . . . . 2.8 2.80 3.80 . . . . . A . 15 LEU N . . A . 40 LEU O . . . 15 . N . . . . . 40 . O . . rr_1fre 1 154 1 . . 1 1 40 40 LEU N N . . . 1 1 15 15 LEU O O . . . . . 2.8 2.80 3.80 . . . . . A . 40 LEU N . . A . 15 LEU O . . . 40 . N . . . . . 15 . O . . rr_1fre 1 155 1 . . 1 1 34 34 HIS NE2 N . . . 1 1 6 6 CYS SG S . . . . . 3.4 3.25 3.55 . . . . . A . 34 HIS NE2 . . A . 6 CYS SG . . . 34 . NE2 . . . . . 6 . SG . . rr_1fre 1 156 1 . . 1 1 34 34 HIS NE2 N . . . 1 1 28 28 CYS SG S . . . . . 3.4 3.25 3.55 . . . . . A . 34 HIS NE2 . . A . 28 CYS SG . . . 34 . NE2 . . . . . 28 . SG . . rr_1fre 1 157 1 . . 1 1 34 34 HIS NE2 N . . . 1 1 9 9 HIS NE2 N . . . . . 3.4 3.25 3.55 . . . . . A . 34 HIS NE2 . . A . 9 HIS NE2 . . . 34 . NE2 . . . . . 9 . NE2 . . rr_1fre 1 158 1 . . 1 1 6 6 CYS SG S . . . 1 1 28 28 CYS SG S . . . . . 3.6 3.45 3.75 . . . . . A . 6 CYS SG . . A . 28 CYS SG . . . 6 . SG . . . . . 28 . SG . . rr_1fre 1 159 1 . . 1 1 28 28 CYS SG S . . . 1 1 9 9 HIS NE2 N . . . . . 3.4 3.25 3.55 . . . . . A . 28 CYS SG . . A . 9 HIS NE2 . . . 28 . SG . . . . . 9 . NE2 . . rr_1fre 1 160 1 . . 1 1 6 6 CYS SG S . . . 1 1 9 9 HIS NE2 N . . . . . 3.4 3.25 3.55 . . . . . A . 6 CYS SG . . A . 9 HIS NE2 . . . 6 . SG . . . . . 9 . NE2 . . rr_1fre 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 2 123 1 "Not handling restraint 123, item 1, resonance(s) ' .15.HD2' (nmrStar names) not linked" rr_1fre 1 2 2 123 1 "Not handling restraint 123, item 1, resonance(s) ' .15.HD2' (nmrStar names) not linked" rr_1fre 1 3 2 130 1 "Not handling restraint 130, item 1, resonance(s) ' .27.HG2' (nmrStar names) not linked" rr_1fre 1 4 2 147 1 "Not handling restraint 147, item 1, resonance(s) ' .15.HD1' (nmrStar names) not linked" rr_1fre 1 5 2 147 1 "Not handling restraint 147, item 1, resonance(s) ' .15.HD1' (nmrStar names) not linked" rr_1fre 1 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Entry_ID rr_1fre _Gen_dist_constraint_list.ID 2 _Gen_dist_constraint_list.Constraint_type 'general distance' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 4 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_1fre 2 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 4 1 1 "Not handling restraint 1, item 1, resonance(s) 'ZN.1.ALL_ATOMS' (nmrStar names) not linked" rr_1fre 2 2 4 2 1 "Not handling restraint 2, item 1, resonance(s) 'ZN.1.ALL_ATOMS' (nmrStar names) not linked" rr_1fre 2 3 4 3 1 "Not handling restraint 3, item 1, resonance(s) 'ZN.1.ALL_ATOMS' (nmrStar names) not linked" rr_1fre 2 4 4 4 1 "Not handling restraint 4, item 1, resonance(s) 'ZN.1.ALL_ATOMS' (nmrStar names) not linked" rr_1fre 2 stop_ save_ save_CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Entry_ID rr_1fre _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Details 'Generated by Wattos' _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 3 loop_ _Torsion_angle_constraint_software.Software_ID _Torsion_angle_constraint_software.Software_label _Torsion_angle_constraint_software.Method_ID _Torsion_angle_constraint_software.Method_label _Torsion_angle_constraint_software.Entry_ID _Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID . . . . rr_1fre 1 stop_ loop_ _Torsion_angle_constraint.ID _Torsion_angle_constraint.Torsion_angle_name _Torsion_angle_constraint.Assembly_atom_ID_1 _Torsion_angle_constraint.Entity_assembly_ID_1 _Torsion_angle_constraint.Entity_ID_1 _Torsion_angle_constraint.Comp_index_ID_1 _Torsion_angle_constraint.Seq_ID_1 _Torsion_angle_constraint.Comp_ID_1 _Torsion_angle_constraint.Atom_ID_1 _Torsion_angle_constraint.Atom_type_1 _Torsion_angle_constraint.Resonance_ID_1 _Torsion_angle_constraint.Assembly_atom_ID_2 _Torsion_angle_constraint.Entity_assembly_ID_2 _Torsion_angle_constraint.Entity_ID_2 _Torsion_angle_constraint.Comp_index_ID_2 _Torsion_angle_constraint.Seq_ID_2 _Torsion_angle_constraint.Comp_ID_2 _Torsion_angle_constraint.Atom_ID_2 _Torsion_angle_constraint.Atom_type_2 _Torsion_angle_constraint.Resonance_ID_2 _Torsion_angle_constraint.Assembly_atom_ID_3 _Torsion_angle_constraint.Entity_assembly_ID_3 _Torsion_angle_constraint.Entity_ID_3 _Torsion_angle_constraint.Comp_index_ID_3 _Torsion_angle_constraint.Seq_ID_3 _Torsion_angle_constraint.Comp_ID_3 _Torsion_angle_constraint.Atom_ID_3 _Torsion_angle_constraint.Atom_type_3 _Torsion_angle_constraint.Resonance_ID_3 _Torsion_angle_constraint.Assembly_atom_ID_4 _Torsion_angle_constraint.Entity_assembly_ID_4 _Torsion_angle_constraint.Entity_ID_4 _Torsion_angle_constraint.Comp_index_ID_4 _Torsion_angle_constraint.Seq_ID_4 _Torsion_angle_constraint.Comp_ID_4 _Torsion_angle_constraint.Atom_ID_4 _Torsion_angle_constraint.Atom_type_4 _Torsion_angle_constraint.Resonance_ID_4 _Torsion_angle_constraint.Angle_lower_bound_val _Torsion_angle_constraint.Angle_upper_bound_val _Torsion_angle_constraint.Source_experiment_ID _Torsion_angle_constraint.PDB_record_ID_1 _Torsion_angle_constraint.PDB_model_num_1 _Torsion_angle_constraint.PDB_strand_ID_1 _Torsion_angle_constraint.PDB_ins_code_1 _Torsion_angle_constraint.PDB_residue_no_1 _Torsion_angle_constraint.PDB_residue_name_1 _Torsion_angle_constraint.PDB_atom_name_1 _Torsion_angle_constraint.PDB_record_ID_2 _Torsion_angle_constraint.PDB_model_num_2 _Torsion_angle_constraint.PDB_strand_ID_2 _Torsion_angle_constraint.PDB_ins_code_2 _Torsion_angle_constraint.PDB_residue_no_2 _Torsion_angle_constraint.PDB_residue_name_2 _Torsion_angle_constraint.PDB_atom_name_2 _Torsion_angle_constraint.PDB_record_ID_3 _Torsion_angle_constraint.PDB_model_num_3 _Torsion_angle_constraint.PDB_strand_ID_3 _Torsion_angle_constraint.PDB_ins_code_3 _Torsion_angle_constraint.PDB_residue_no_3 _Torsion_angle_constraint.PDB_residue_name_3 _Torsion_angle_constraint.PDB_atom_name_3 _Torsion_angle_constraint.PDB_record_ID_4 _Torsion_angle_constraint.PDB_model_num_4 _Torsion_angle_constraint.PDB_strand_ID_4 _Torsion_angle_constraint.PDB_ins_code_4 _Torsion_angle_constraint.PDB_residue_no_4 _Torsion_angle_constraint.PDB_residue_name_4 _Torsion_angle_constraint.PDB_atom_name_4 _Torsion_angle_constraint.Auth_entity_assembly_ID_1 _Torsion_angle_constraint.Auth_asym_ID_1 _Torsion_angle_constraint.Auth_chain_ID_1 _Torsion_angle_constraint.Auth_seq_ID_1 _Torsion_angle_constraint.Auth_comp_ID_1 _Torsion_angle_constraint.Auth_atom_ID_1 _Torsion_angle_constraint.Auth_alt_ID_1 _Torsion_angle_constraint.Auth_atom_name_1 _Torsion_angle_constraint.Auth_entity_assembly_ID_2 _Torsion_angle_constraint.Auth_asym_ID_2 _Torsion_angle_constraint.Auth_chain_ID_2 _Torsion_angle_constraint.Auth_seq_ID_2 _Torsion_angle_constraint.Auth_comp_ID_2 _Torsion_angle_constraint.Auth_atom_ID_2 _Torsion_angle_constraint.Auth_alt_ID_2 _Torsion_angle_constraint.Auth_atom_name_2 _Torsion_angle_constraint.Auth_entity_assembly_ID_3 _Torsion_angle_constraint.Auth_asym_ID_3 _Torsion_angle_constraint.Auth_chain_ID_3 _Torsion_angle_constraint.Auth_seq_ID_3 _Torsion_angle_constraint.Auth_comp_ID_3 _Torsion_angle_constraint.Auth_atom_ID_3 _Torsion_angle_constraint.Auth_alt_ID_3 _Torsion_angle_constraint.Auth_atom_name_3 _Torsion_angle_constraint.Auth_entity_assembly_ID_4 _Torsion_angle_constraint.Auth_asym_ID_4 _Torsion_angle_constraint.Auth_chain_ID_4 _Torsion_angle_constraint.Auth_seq_ID_4 _Torsion_angle_constraint.Auth_comp_ID_4 _Torsion_angle_constraint.Auth_atom_ID_4 _Torsion_angle_constraint.Auth_alt_ID_4 _Torsion_angle_constraint.Auth_atom_name_4 _Torsion_angle_constraint.Entry_ID _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 1 . . 1 1 2 2 PRO N N . . 1 1 2 2 PRO CA C . . 1 1 2 2 PRO C C . . 1 1 3 3 LEU N N . 60.0 180.0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 . N . . . . . 2 . CA . . . . . 2 . C . . . . . 3 . N . . rr_1fre 1 2 . . 1 1 4 4 GLU N N . . 1 1 4 4 GLU CA C . . 1 1 4 4 GLU C C . . 1 1 5 5 LYS N N . 10.0 210.0 . . . A . 4 GLU N . . A . 4 GLU CA . . A . 4 GLU C . . A . 5 LYS N . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . . . . 5 . N . . rr_1fre 1 3 . . 1 1 8 8 GLU N N . . 1 1 8 8 GLU CA C . . 1 1 8 8 GLU CB C . . 1 1 8 8 GLU CG C . 25.0 95.0 . . . A . 8 GLU N . . A . 8 GLU CA . . A . 8 GLU CB . . A . 8 GLU CG . . . 8 . N . . . . . 8 . CA . . . . . 8 . CB . . . . . 8 . CG . . rr_1fre 1 4 . . 1 1 10 10 ASP N N . . 1 1 10 10 ASP CA C . . 1 1 10 10 ASP C C . . 1 1 11 11 GLU N N . 40.0 160.0 . . . A . 10 ASP N . . A . 10 ASP CA . . A . 10 ASP C . . A . 11 GLU N . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . . . . 11 . N . . rr_1fre 1 5 . . 1 1 10 10 ASP C C . . 1 1 11 11 GLU N N . . 1 1 11 11 GLU CA C . . 1 1 11 11 GLU C C . -100.0 -20.0 . . . A . 10 ASP C . . A . 11 GLU N . . A . 11 GLU CA . . A . 11 GLU C . . . 10 . C . . . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . rr_1fre 1 6 . . 1 1 11 11 GLU N N . . 1 1 11 11 GLU CA C . . 1 1 11 11 GLU C C . . 1 1 12 12 ARG N N . 35.0 185.0 . . . A . 11 GLU N . . A . 11 GLU CA . . A . 11 GLU C . . A . 12 ARG N . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . . . . 12 . N . . rr_1fre 1 7 . . 1 1 11 11 GLU N N . . 1 1 11 11 GLU CA C . . 1 1 11 11 GLU CB C . . 1 1 11 11 GLU CG C . 140.0 220.0 . . . A . 11 GLU N . . A . 11 GLU CA . . A . 11 GLU CB . . A . 11 GLU CG . . . 11 . N . . . . . 11 . CA . . . . . 11 . CB . . . . . 11 . CG . . rr_1fre 1 8 . . 1 1 12 12 ARG C C . . 1 1 13 13 LEU N N . . 1 1 13 13 LEU CA C . . 1 1 13 13 LEU C C . -160.0 -80.0 . . . A . 12 ARG C . . A . 13 LEU N . . A . 13 LEU CA . . A . 13 LEU C . . . 12 . C . . . . . 13 . N . . . . . 13 . CA . . . . . 13 . C . . rr_1fre 1 9 . . 1 1 13 13 LEU N N . . 1 1 13 13 LEU CA C . . 1 1 13 13 LEU CB C . . 1 1 13 13 LEU CG C . -100.0 -20.0 . . . A . 13 LEU N . . A . 13 LEU CA . . A . 13 LEU CB . . A . 13 LEU CG . . . 13 . N . . . . . 13 . CA . . . . . 13 . CB . . . . . 13 . CG . . rr_1fre 1 10 . . 1 1 14 14 LYS C C . . 1 1 15 15 LEU N N . . 1 1 15 15 LEU CA C . . 1 1 15 15 LEU C C . -165.0 -75.0 . . . A . 14 LYS C . . A . 15 LEU N . . A . 15 LEU CA . . A . 15 LEU C . . . 14 . C . . . . . 15 . N . . . . . 15 . CA . . . . . 15 . C . . rr_1fre 1 11 . . 1 1 15 15 LEU N N . . 1 1 15 15 LEU CA C . . 1 1 15 15 LEU CB C . . 1 1 15 15 LEU CG C . 130.0 230.0 . . . A . 15 LEU N . . A . 15 LEU CA . . A . 15 LEU CB . . A . 15 LEU CG . . . 15 . N . . . . . 15 . CA . . . . . 15 . CB . . . . . 15 . CG . . rr_1fre 1 12 . . 1 1 16 16 TYR N N . . 1 1 16 16 TYR CA C . . 1 1 16 16 TYR C C . . 1 1 17 17 CYS N N . 50.0 150.0 . . . A . 16 TYR N . . A . 16 TYR CA . . A . 16 TYR C . . A . 17 CYS N . . . 16 . N . . . . . 16 . CA . . . . . 16 . C . . . . . 17 . N . . rr_1fre 1 13 . . 1 1 16 16 TYR C C . . 1 1 17 17 CYS N N . . 1 1 17 17 CYS CA C . . 1 1 17 17 CYS C C . -165.0 -75.0 . . . A . 16 TYR C . . A . 17 CYS N . . A . 17 CYS CA . . A . 17 CYS C . . . 16 . C . . . . . 17 . N . . . . . 17 . CA . . . . . 17 . C . . rr_1fre 1 14 . . 1 1 19 19 ASP N N . . 1 1 19 19 ASP CA C . . 1 1 19 19 ASP CB C . . 1 1 19 19 ASP CG C . 20.0 100.0 . . . A . 19 ASP N . . A . 19 ASP CA . . A . 19 ASP CB . . A . 19 ASP CG . . . 19 . N . . . . . 19 . CA . . . . . 19 . CB . . . . . 19 . CG . . rr_1fre 1 15 . . 1 1 19 19 ASP C C . . 1 1 20 20 ASP N N . . 1 1 20 20 ASP CA C . . 1 1 20 20 ASP C C . -180.0 -60.0 . . . A . 19 ASP C . . A . 20 ASP N . . A . 20 ASP CA . . A . 20 ASP C . . . 19 . C . . . . . 20 . N . . . . . 20 . CA . . . . . 20 . C . . rr_1fre 1 16 . . 1 1 20 20 ASP N N . . 1 1 20 20 ASP CA C . . 1 1 20 20 ASP C C . . 1 1 21 21 GLY N N . 50.0 190.0 . . . A . 20 ASP N . . A . 20 ASP CA . . A . 20 ASP C . . A . 21 GLY N . . . 20 . N . . . . . 20 . CA . . . . . 20 . C . . . . . 21 . N . . rr_1fre 1 17 . . 1 1 20 20 ASP N N . . 1 1 20 20 ASP CA C . . 1 1 20 20 ASP CB C . . 1 1 20 20 ASP CG C . 20.0 100.0 . . . A . 20 ASP N . . A . 20 ASP CA . . A . 20 ASP CB . . A . 20 ASP CG . . . 20 . N . . . . . 20 . CA . . . . . 20 . CB . . . . . 20 . CG . . rr_1fre 1 18 . . 1 1 21 21 GLY C C . . 1 1 22 22 THR N N . . 1 1 22 22 THR CA C . . 1 1 22 22 THR C C . -95.0 -25.0 . . . A . 21 GLY C . . A . 22 THR N . . A . 22 THR CA . . A . 22 THR C . . . 21 . C . . . . . 22 . N . . . . . 22 . CA . . . . . 22 . C . . rr_1fre 1 19 . . 1 1 24 24 SER C C . . 1 1 25 25 CYS N N . . 1 1 25 25 CYS CA C . . 1 1 25 25 CYS C C . -160.0 -80.0 . . . A . 24 SER C . . A . 25 CYS N . . A . 25 CYS CA . . A . 25 CYS C . . . 24 . C . . . . . 25 . N . . . . . 25 . CA . . . . . 25 . C . . rr_1fre 1 20 . . 1 1 31 31 SER C C . . 1 1 32 32 LEU N N . . 1 1 32 32 LEU CA C . . 1 1 32 32 LEU C C . -160.0 -80.0 . . . A . 31 SER C . . A . 32 LEU N . . A . 32 LEU CA . . A . 32 LEU C . . . 31 . C . . . . . 32 . N . . . . . 32 . CA . . . . . 32 . C . . rr_1fre 1 21 . . 1 1 38 38 ASN C C . . 1 1 39 39 PHE N N . . 1 1 39 39 PHE CA C . . 1 1 39 39 PHE C C . -160.0 -80.0 . . . A . 38 ASN C . . A . 39 PHE N . . A . 39 PHE CA . . A . 39 PHE C . . . 38 . C . . . . . 39 . N . . . . . 39 . CA . . . . . 39 . C . . rr_1fre 1 22 . . 1 1 39 39 PHE C C . . 1 1 40 40 LEU N N . . 1 1 40 40 LEU CA C . . 1 1 40 40 LEU C C . -160.0 -80.0 . . . A . 39 PHE C . . A . 40 LEU N . . A . 40 LEU CA . . A . 40 LEU C . . . 39 . C . . . . . 40 . N . . . . . 40 . CA . . . . . 40 . C . . rr_1fre 1 23 . . 1 1 41 41 PRO N N . . 1 1 41 41 PRO CA C . . 1 1 41 41 PRO C C . . 1 1 42 42 ILE N N . 50.0 190.0 . . . A . 41 PRO N . . A . 41 PRO CA . . A . 41 PRO C . . A . 42 ILE N . . . 41 . N . . . . . 41 . CA . . . . . 41 . C . . . . . 42 . N . . rr_1fre 1 24 . . 1 1 22 22 THR C C . . 1 1 23 23 LEU N N . . 1 1 23 23 LEU CA C . . 1 1 23 23 LEU C C . -100.0 -20.0 . . . A . 22 THR C . . A . 23 LEU N . . A . 23 LEU CA . . A . 23 LEU C . . . 22 . C . . . . . 23 . N . . . . . 23 . CA . . . . . 23 . C . . rr_1fre 1 25 . . 1 1 25 25 CYS C C . . 1 1 26 26 VAL N N . . 1 1 26 26 VAL CA C . . 1 1 26 26 VAL C C . -100.0 -20.0 . . . A . 25 CYS C . . A . 26 VAL N . . A . 26 VAL CA . . A . 26 VAL C . . . 25 . C . . . . . 26 . N . . . . . 26 . CA . . . . . 26 . C . . rr_1fre 1 26 . . 1 1 18 18 LYS C C . . 1 1 19 19 ASP N N . . 1 1 19 19 ASP CA C . . 1 1 19 19 ASP C C . -100.0 -20.0 . . . A . 18 LYS C . . A . 19 ASP N . . A . 19 ASP CA . . A . 19 ASP C . . . 18 . C . . . . . 19 . N . . . . . 19 . CA . . . . . 19 . C . . rr_1fre 1 stop_ loop_ _TA_constraint_conv_err.ID _TA_constraint_conv_err.Parse_file_ID _TA_constraint_conv_err.Parse_file_constraint_ID _TA_constraint_conv_err.Conv_error_type _TA_constraint_conv_err.Conv_error_note _TA_constraint_conv_err.Entry_ID _TA_constraint_conv_err.Torsion_angle_constraint_list_ID 1 3 19 1 "Not handling restraint 19, resonance(s) ' .22.OG' (nmrStar names) not linked" rr_1fre 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_1fre _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 ZINC-BINDING PROTEIN 31-JAN-96 1FRE *TITLE XNF7 BBOX, DEVELOPMENTAL PROTEIN, PH 7.5, 30 C, WITH ZINC, *TITLE 2 NMR, 1 STRUCTURE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NUCLEAR FACTOR XNF7; *COMPND 3 CHAIN: NULL; *COMPND 4 FRAGMENT: BBOX; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS; *SOURCE 4 ORGANISM_COMMON: AFRICAN CLAWED FROG *KEYWDS ZINC-BINDING PROTEIN, XNF7, BBOX, DEVELOPMENT, *KEYWDS 3 MID-BLASTULA-TRANSITION *EXPDTA NMR, 1 STRUCTURE *AUTHOR K.L.B.BORDEN,P.S.FREEMONT *REVDAT 1 12-OCT-04 1FRE 0' save_