data_Remediated_restraints_file_for_PDB_entry_1jy9 # This BMRB archive file contains, for PDB entry 1jy9: # # - 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_1jy9 _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1jy9' _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 1jy9' _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 1jy9 'Master copy' rr_1jy9 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1jy9 _Assembly.ID 1 _Assembly.Name 1jy9 _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2238.5596 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 'DP TT2' 1 $DP_TT2 A . no . . . . . . rr_1jy9 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DP_TT2 _Entity.Sf_category entity _Entity.Sf_framecode DP_TT2 _Entity.Entry_ID rr_1jy9 _Entity.ID 1 _Entity.Name DP_TT2 _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code TTTTRYVEVXGKKILQTTTT _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Number_of_monomers 20 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 2238.5596 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 . THR . rr_1jy9 1 2 . THR . rr_1jy9 1 3 . THR . rr_1jy9 1 4 . THR . rr_1jy9 1 5 . ARG . rr_1jy9 1 6 . TYR . rr_1jy9 1 7 . VAL . rr_1jy9 1 8 . GLU . rr_1jy9 1 9 . VAL . rr_1jy9 1 10 . DPR . rr_1jy9 1 11 . GLY . rr_1jy9 1 12 . LYS . rr_1jy9 1 13 . LYS . rr_1jy9 1 14 . ILE . rr_1jy9 1 15 . LEU . rr_1jy9 1 16 . GLN . rr_1jy9 1 17 . THR . rr_1jy9 1 18 . THR . rr_1jy9 1 19 . THR . rr_1jy9 1 20 . THR . rr_1jy9 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 . THR 1 1 rr_1jy9 1 . THR 2 2 rr_1jy9 1 . THR 3 3 rr_1jy9 1 . THR 4 4 rr_1jy9 1 . ARG 5 5 rr_1jy9 1 . TYR 6 6 rr_1jy9 1 . VAL 7 7 rr_1jy9 1 . GLU 8 8 rr_1jy9 1 . VAL 9 9 rr_1jy9 1 . DPR 10 10 rr_1jy9 1 . GLY 11 11 rr_1jy9 1 . LYS 12 12 rr_1jy9 1 . LYS 13 13 rr_1jy9 1 . ILE 14 14 rr_1jy9 1 . LEU 15 15 rr_1jy9 1 . GLN 16 16 rr_1jy9 1 . THR 17 17 rr_1jy9 1 . THR 18 18 rr_1jy9 1 . THR 19 19 rr_1jy9 1 . THR 20 20 rr_1jy9 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID rr_1jy9 _Chem_comp.ID DPR _Chem_comp.Name D-proline _Chem_comp.Type 'L-peptide linking' _Chem_comp.PDB_code DPR _Chem_comp.Std_deriv_one_letter_code P _Chem_comp.Std_deriv_three_letter_code Pro _Chem_comp.Std_deriv_PDB_code PRO _Chem_comp.Std_deriv_chem_comp_name PROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O' _Chem_comp.Formula_weight 97.1164 loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID L-proline name rr_1jy9 DPR stop_ 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_1jy9 _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_1jy9 _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_1jy9 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_1jy9 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 1 THR C C 2.263 -1.431 -1.753 . . . 1.0 . . . . . . . . . . . . A . 1 THR C . . . . . . . . . rr_1jy9 1 . 1 . 2 . 1 1 1 THR CA C 2.073 0.000 -1.245 . . . 1.0 . . . . . . . . . . . . A . 1 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 3 . 1 1 1 THR CB C 3.391 0.740 -1.005 . . . 1.0 . . . . . . . . . . . . A . 1 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 4 . 1 1 1 THR CG2 C 4.321 -0.015 -0.053 . . . 1.0 . . . . . . . . . . . . A . 1 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 5 . 1 1 1 THR HA H 1.490 0.531 -1.997 . . . 1.0 . . . . . . . . . . . . A . 1 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 6 . 1 1 1 THR HB H 3.209 1.754 -0.650 . . . 1.0 . . . . . . . . . . . . A . 1 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 7 . 1 1 1 THR HG1 H 4.263 -0.273 -2.495 . . . 1.0 . . . . . . . . . . . . A . 1 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 8 . 1 1 1 THR HG21 H 4.675 0.664 0.723 . . . 1.0 . . . . . . . . . . . . A . 1 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 9 . 1 1 1 THR HG22 H 3.777 -0.840 0.407 . . . 1.0 . . . . . . . . . . . . A . 1 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 10 . 1 1 1 THR HG23 H 5.172 -0.406 -0.610 . . . 1.0 . . . . . . . . . . . . A . 1 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 11 . 1 1 1 THR N N 1.325 0.000 0.000 . . . 1.0 . . . . . . . . . . . . A . 1 THR N . . . . . . . . . rr_1jy9 1 . 1 . 12 . 1 1 1 THR O O 3.374 -1.959 -1.731 . . . 1.0 . . . . . . . . . . . . A . 1 THR O . . . . . . . . . rr_1jy9 1 . 1 . 13 . 1 1 1 THR OG1 O 4.058 0.678 -2.263 . . . 1.0 . . . . . . . . . . . . A . 1 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 14 . 1 1 2 THR C C -0.169 -3.758 -3.295 . . . 1.0 . . . . . . . . . . . . A . 2 THR C . . . . . . . . . rr_1jy9 1 . 1 . 15 . 1 1 2 THR CA C 1.194 -3.376 -2.713 . . . 1.0 . . . . . . . . . . . . A . 2 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 16 . 1 1 2 THR CB C 1.651 -4.298 -1.581 . . . 1.0 . . . . . . . . . . . . A . 2 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 17 . 1 1 2 THR CG2 C 0.712 -4.254 -0.374 . . . 1.0 . . . . . . . . . . . . A . 2 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 18 . 1 1 2 THR H H 0.263 -1.581 -2.214 . . . 1.0 . . . . . . . . . . . . A . 2 THR H . . . . . . . . . rr_1jy9 1 . 1 . 19 . 1 1 2 THR HA H 1.914 -3.419 -3.530 . . . 1.0 . . . . . . . . . . . . A . 2 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 20 . 1 1 2 THR HB H 2.676 -4.073 -1.285 . . . 1.0 . . . . . . . . . . . . A . 2 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 21 . 1 1 2 THR HG1 H 1.911 -5.678 -3.007 . . . 1.0 . . . . . . . . . . . . A . 2 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 22 . 1 1 2 THR HG21 H 0.752 -3.265 0.082 . . . 1.0 . . . . . . . . . . . . A . 2 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 23 . 1 1 2 THR HG22 H -0.308 -4.463 -0.699 . . . 1.0 . . . . . . . . . . . . A . 2 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 24 . 1 1 2 THR HG23 H 1.021 -5.003 0.355 . . . 1.0 . . . . . . . . . . . . A . 2 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 25 . 1 1 2 THR N N 1.162 -2.017 -2.200 . . . 1.0 . . . . . . . . . . . . A . 2 THR N . . . . . . . . . rr_1jy9 1 . 1 . 26 . 1 1 2 THR O O -0.244 -4.366 -4.362 . . . 1.0 . . . . . . . . . . . . A . 2 THR O . . . . . . . . . rr_1jy9 1 . 1 . 27 . 1 1 2 THR OG1 O 1.475 -5.610 -2.109 . . . 1.0 . . . . . . . . . . . . A . 2 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 28 . 1 1 3 THR C C -3.110 -2.549 -3.872 . . . 1.0 . . . . . . . . . . . . A . 3 THR C . . . . . . . . . rr_1jy9 1 . 1 . 29 . 1 1 3 THR CA C -2.568 -3.683 -2.999 . . . 1.0 . . . . . . . . . . . . A . 3 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 30 . 1 1 3 THR CB C -3.413 -3.947 -1.751 . . . 1.0 . . . . . . . . . . . . A . 3 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 31 . 1 1 3 THR CG2 C -2.849 -5.079 -0.890 . . . 1.0 . . . . . . . . . . . . A . 3 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 32 . 1 1 3 THR H H -1.143 -2.892 -1.702 . . . 1.0 . . . . . . . . . . . . A . 3 THR H . . . . . . . . . rr_1jy9 1 . 1 . 33 . 1 1 3 THR HA H -2.543 -4.580 -3.618 . . . 1.0 . . . . . . . . . . . . A . 3 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 34 . 1 1 3 THR HB H -4.452 -4.141 -2.019 . . . 1.0 . . . . . . . . . . . . A . 3 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 35 . 1 1 3 THR HG1 H -3.996 -2.152 -1.084 . . . 1.0 . . . . . . . . . . . . A . 3 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 36 . 1 1 3 THR HG21 H -1.928 -5.452 -1.338 . . . 1.0 . . . . . . . . . . . . A . 3 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 37 . 1 1 3 THR HG22 H -2.640 -4.704 0.112 . . . 1.0 . . . . . . . . . . . . A . 3 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 38 . 1 1 3 THR HG23 H -3.578 -5.888 -0.831 . . . 1.0 . . . . . . . . . . . . A . 3 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 39 . 1 1 3 THR N N -1.212 -3.386 -2.568 . . . 1.0 . . . . . . . . . . . . A . 3 THR N . . . . . . . . . rr_1jy9 1 . 1 . 40 . 1 1 3 THR O O -2.361 -1.665 -4.283 . . . 1.0 . . . . . . . . . . . . A . 3 THR O . . . . . . . . . rr_1jy9 1 . 1 . 41 . 1 1 3 THR OG1 O -3.229 -2.780 -0.954 . . . 1.0 . . . . . . . . . . . . A . 3 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 42 . 1 1 4 THR C C -5.398 -0.371 -4.100 . . . 1.0 . . . . . . . . . . . . A . 4 THR C . . . . . . . . . rr_1jy9 1 . 1 . 43 . 1 1 4 THR CA C -5.060 -1.602 -4.944 . . . 1.0 . . . . . . . . . . . . A . 4 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 44 . 1 1 4 THR CB C -6.284 -2.242 -5.601 . . . 1.0 . . . . . . . . . . . . A . 4 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 45 . 1 1 4 THR CG2 C -7.128 -1.230 -6.378 . . . 1.0 . . . . . . . . . . . . A . 4 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 46 . 1 1 4 THR H H -5.011 -3.335 -3.790 . . . 1.0 . . . . . . . . . . . . A . 4 THR H . . . . . . . . . rr_1jy9 1 . 1 . 47 . 1 1 4 THR HA H -4.360 -1.279 -5.714 . . . 1.0 . . . . . . . . . . . . A . 4 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 48 . 1 1 4 THR HB H -6.890 -2.770 -4.865 . . . 1.0 . . . . . . . . . . . . A . 4 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 49 . 1 1 4 THR HG1 H -5.299 -2.529 -7.319 . . . 1.0 . . . . . . . . . . . . A . 4 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 50 . 1 1 4 THR HG21 H -7.365 -0.383 -5.734 . . . 1.0 . . . . . . . . . . . . A . 4 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 51 . 1 1 4 THR HG22 H -6.569 -0.881 -7.246 . . . 1.0 . . . . . . . . . . . . A . 4 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 52 . 1 1 4 THR HG23 H -8.052 -1.704 -6.709 . . . 1.0 . . . . . . . . . . . . A . 4 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 53 . 1 1 4 THR N N -4.408 -2.612 -4.128 . . . 1.0 . . . . . . . . . . . . A . 4 THR N . . . . . . . . . rr_1jy9 1 . 1 . 54 . 1 1 4 THR O O -6.325 -0.403 -3.292 . . . 1.0 . . . . . . . . . . . . A . 4 THR O . . . . . . . . . rr_1jy9 1 . 1 . 55 . 1 1 4 THR OG1 O -5.735 -3.084 -6.611 . . . 1.0 . . . . . . . . . . . . A . 4 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 56 . 1 1 5 ARG C C -5.097 3.075 -4.553 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . rr_1jy9 1 . 1 . 57 . 1 1 5 ARG CA C -4.831 1.923 -3.583 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . rr_1jy9 1 . 1 . 58 . 1 1 5 ARG CB C -3.612 2.261 -2.722 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . rr_1jy9 1 . 1 . 59 . 1 1 5 ARG CD C -1.292 3.244 -2.821 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . rr_1jy9 1 . 1 . 60 . 1 1 5 ARG CG C -2.371 2.479 -3.590 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . rr_1jy9 1 . 1 . 61 . 1 1 5 ARG CZ C 0.646 4.668 -3.506 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . rr_1jy9 1 . 1 . 62 . 1 1 5 ARG H H -3.875 0.703 -4.975 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . rr_1jy9 1 . 1 . 63 . 1 1 5 ARG HA H -5.699 1.733 -2.952 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . rr_1jy9 1 . 1 . 64 . 1 1 5 ARG HB2 H -3.814 3.159 -2.137 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . rr_1jy9 1 . 1 . 65 . 1 1 5 ARG HB3 H -3.428 1.454 -2.014 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . rr_1jy9 1 . 1 . 66 . 1 1 5 ARG HD2 H -1.742 3.791 -1.993 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . rr_1jy9 1 . 1 . 67 . 1 1 5 ARG HD3 H -0.577 2.544 -2.389 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . rr_1jy9 1 . 1 . 68 . 1 1 5 ARG HE H -1.072 4.477 -4.556 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . rr_1jy9 1 . 1 . 69 . 1 1 5 ARG HG2 H -1.978 1.516 -3.916 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . rr_1jy9 1 . 1 . 70 . 1 1 5 ARG HG3 H -2.644 3.033 -4.489 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . rr_1jy9 1 . 1 . 71 . 1 1 5 ARG HH11 H 0.930 3.673 -1.745 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . rr_1jy9 1 . 1 . 72 . 1 1 5 ARG HH12 H 2.255 4.670 -2.248 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . rr_1jy9 1 . 1 . 73 . 1 1 5 ARG HH21 H 2.083 5.906 -4.294 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . rr_1jy9 1 . 1 . 74 . 1 1 5 ARG N N -4.627 0.684 -4.315 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . rr_1jy9 1 . 1 . 75 . 1 1 5 ARG NE N -0.595 4.183 -3.728 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . rr_1jy9 1 . 1 . 76 . 1 1 5 ARG NH1 N 1.337 4.306 -2.405 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . rr_1jy9 1 . 1 . 77 . 1 1 5 ARG NH2 N 1.172 5.503 -4.383 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . rr_1jy9 1 . 1 . 78 . 1 1 5 ARG O O -5.004 2.903 -5.768 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . rr_1jy9 1 . 1 . 79 . 1 1 6 TYR C C -4.929 6.617 -4.262 . . . 1.0 . . . . . . . . . . . . A . 6 TYR C . . . . . . . . . rr_1jy9 1 . 1 . 80 . 1 1 6 TYR CA C -5.706 5.405 -4.780 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CA . . . . . . . . . rr_1jy9 1 . 1 . 81 . 1 1 6 TYR CB C -7.205 5.671 -4.626 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CB . . . . . . . . . rr_1jy9 1 . 1 . 82 . 1 1 6 TYR CD1 C -7.931 5.643 -7.040 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CD1 . . . . . . . . . rr_1jy9 1 . 1 . 83 . 1 1 6 TYR CD2 C -8.949 4.092 -5.532 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CD2 . . . . . . . . . rr_1jy9 1 . 1 . 84 . 1 1 6 TYR CE1 C -8.733 5.122 -8.117 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CE1 . . . . . . . . . rr_1jy9 1 . 1 . 85 . 1 1 6 TYR CE2 C -9.751 3.571 -6.609 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CE2 . . . . . . . . . rr_1jy9 1 . 1 . 86 . 1 1 6 TYR CG C -8.056 5.117 -5.770 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CG . . . . . . . . . rr_1jy9 1 . 1 . 87 . 1 1 6 TYR CZ C -9.603 4.112 -7.848 . . . 1.0 . . . . . . . . . . . . A . 6 TYR CZ . . . . . . . . . rr_1jy9 1 . 1 . 88 . 1 1 6 TYR H H -5.497 4.356 -2.993 . . . 1.0 . . . . . . . . . . . . A . 6 TYR H . . . . . . . . . rr_1jy9 1 . 1 . 89 . 1 1 6 TYR HA H -5.400 5.198 -5.806 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HA . . . . . . . . . rr_1jy9 1 . 1 . 90 . 1 1 6 TYR HB2 H -7.546 5.233 -3.688 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HB2 . . . . . . . . . rr_1jy9 1 . 1 . 91 . 1 1 6 TYR HB3 H -7.367 6.746 -4.553 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HB3 . . . . . . . . . rr_1jy9 1 . 1 . 92 . 1 1 6 TYR HD1 H -7.226 6.453 -7.228 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HD1 . . . . . . . . . rr_1jy9 1 . 1 . 93 . 1 1 6 TYR HD2 H -9.048 3.677 -4.529 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HD2 . . . . . . . . . rr_1jy9 1 . 1 . 94 . 1 1 6 TYR HE1 H -8.644 5.528 -9.124 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HE1 . . . . . . . . . rr_1jy9 1 . 1 . 95 . 1 1 6 TYR HE2 H -10.460 2.762 -6.435 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HE2 . . . . . . . . . rr_1jy9 1 . 1 . 96 . 1 1 6 TYR HH H -11.199 3.216 -8.502 . . . 1.0 . . . . . . . . . . . . A . 6 TYR HH . . . . . . . . . rr_1jy9 1 . 1 . 97 . 1 1 6 TYR N N -5.424 4.225 -3.981 . . . 1.0 . . . . . . . . . . . . A . 6 TYR N . . . . . . . . . rr_1jy9 1 . 1 . 98 . 1 1 6 TYR O O -5.411 7.343 -3.394 . . . 1.0 . . . . . . . . . . . . A . 6 TYR O . . . . . . . . . rr_1jy9 1 . 1 . 99 . 1 1 6 TYR OH O -10.360 3.620 -8.865 . . . 1.0 . . . . . . . . . . . . A . 6 TYR OH . . . . . . . . . rr_1jy9 1 . 1 . 100 . 1 1 7 VAL C C -3.362 9.182 -5.124 . . . 1.0 . . . . . . . . . . . . A . 7 VAL C . . . . . . . . . rr_1jy9 1 . 1 . 101 . 1 1 7 VAL CA C -2.890 7.908 -4.419 . . . 1.0 . . . . . . . . . . . . A . 7 VAL CA . . . . . . . . . rr_1jy9 1 . 1 . 102 . 1 1 7 VAL CB C -1.425 7.575 -4.705 . . . 1.0 . . . . . . . . . . . . A . 7 VAL CB . . . . . . . . . rr_1jy9 1 . 1 . 103 . 1 1 7 VAL CG1 C -1.064 7.889 -6.158 . . . 1.0 . . . . . . . . . . . . A . 7 VAL CG1 . . . . . . . . . rr_1jy9 1 . 1 . 104 . 1 1 7 VAL CG2 C -0.496 8.312 -3.738 . . . 1.0 . . . . . . . . . . . . A . 7 VAL CG2 . . . . . . . . . rr_1jy9 1 . 1 . 105 . 1 1 7 VAL H H -3.355 6.203 -5.522 . . . 1.0 . . . . . . . . . . . . A . 7 VAL H . . . . . . . . . rr_1jy9 1 . 1 . 106 . 1 1 7 VAL HA H -3.003 8.040 -3.343 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HA . . . . . . . . . rr_1jy9 1 . 1 . 107 . 1 1 7 VAL HB H -1.288 6.504 -4.550 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HB . . . . . . . . . rr_1jy9 1 . 1 . 108 . 1 1 7 VAL HG11 H -1.977 8.021 -6.739 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG11 . . . . . . . . . rr_1jy9 1 . 1 . 109 . 1 1 7 VAL HG12 H -0.474 8.805 -6.196 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG12 . . . . . . . . . rr_1jy9 1 . 1 . 110 . 1 1 7 VAL HG13 H -0.484 7.066 -6.575 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG13 . . . . . . . . . rr_1jy9 1 . 1 . 111 . 1 1 7 VAL HG21 H -0.917 9.289 -3.504 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG21 . . . . . . . . . rr_1jy9 1 . 1 . 112 . 1 1 7 VAL HG22 H -0.392 7.731 -2.821 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG22 . . . . . . . . . rr_1jy9 1 . 1 . 113 . 1 1 7 VAL HG23 H 0.483 8.439 -4.200 . . . 1.0 . . . . . . . . . . . . A . 7 VAL HG23 . . . . . . . . . rr_1jy9 1 . 1 . 114 . 1 1 7 VAL N N -3.739 6.798 -4.816 . . . 1.0 . . . . . . . . . . . . A . 7 VAL N . . . . . . . . . rr_1jy9 1 . 1 . 115 . 1 1 7 VAL O O -3.945 9.118 -6.205 . . . 1.0 . . . . . . . . . . . . A . 7 VAL O . . . . . . . . . rr_1jy9 1 . 1 . 116 . 1 1 8 GLU C C -2.484 12.037 -6.108 . . . 1.0 . . . . . . . . . . . . A . 8 GLU C . . . . . . . . . rr_1jy9 1 . 1 . 117 . 1 1 8 GLU CA C -3.481 11.596 -5.034 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CA . . . . . . . . . rr_1jy9 1 . 1 . 118 . 1 1 8 GLU CB C -3.602 12.651 -3.932 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CB . . . . . . . . . rr_1jy9 1 . 1 . 119 . 1 1 8 GLU CD C -2.392 13.386 -1.845 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CD . . . . . . . . . rr_1jy9 1 . 1 . 120 . 1 1 8 GLU CG C -2.239 12.946 -3.303 . . . 1.0 . . . . . . . . . . . . A . 8 GLU CG . . . . . . . . . rr_1jy9 1 . 1 . 121 . 1 1 8 GLU H H -2.615 10.353 -3.604 . . . 1.0 . . . . . . . . . . . . A . 8 GLU H . . . . . . . . . rr_1jy9 1 . 1 . 122 . 1 1 8 GLU HA H -4.461 11.434 -5.483 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HA . . . . . . . . . rr_1jy9 1 . 1 . 123 . 1 1 8 GLU HB2 H -4.022 13.568 -4.346 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HB2 . . . . . . . . . rr_1jy9 1 . 1 . 124 . 1 1 8 GLU HB3 H -4.294 12.302 -3.165 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HB3 . . . . . . . . . rr_1jy9 1 . 1 . 125 . 1 1 8 GLU HE2 H -2.297 15.134 -1.152 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HE2 . . . . . . . . . rr_1jy9 1 . 1 . 126 . 1 1 8 GLU HG2 H -1.611 12.056 -3.354 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HG2 . . . . . . . . . rr_1jy9 1 . 1 . 127 . 1 1 8 GLU HG3 H -1.734 13.726 -3.871 . . . 1.0 . . . . . . . . . . . . A . 8 GLU HG3 . . . . . . . . . rr_1jy9 1 . 1 . 128 . 1 1 8 GLU N N -3.091 10.310 -4.483 . . . 1.0 . . . . . . . . . . . . A . 8 GLU N . . . . . . . . . rr_1jy9 1 . 1 . 129 . 1 1 8 GLU O O -1.312 12.269 -5.815 . . . 1.0 . . . . . . . . . . . . A . 8 GLU O . . . . . . . . . rr_1jy9 1 . 1 . 130 . 1 1 8 GLU OE1 O -2.023 12.637 -0.929 . . . 1.0 . . . . . . . . . . . . A . 8 GLU OE1 . . . . . . . . . rr_1jy9 1 . 1 . 131 . 1 1 8 GLU OE2 O -2.916 14.553 -1.681 . . . 1.0 . . . . . . . . . . . . A . 8 GLU OE2 . . . . . . . . . rr_1jy9 1 . 1 . 132 . 1 1 9 VAL C C -2.963 13.465 -9.371 . . . 1.0 . . . . . . . . . . . . A . 9 VAL C . . . . . . . . . rr_1jy9 1 . 1 . 133 . 1 1 9 VAL CA C -2.155 12.550 -8.449 . . . 1.0 . . . . . . . . . . . . A . 9 VAL CA . . . . . . . . . rr_1jy9 1 . 1 . 134 . 1 1 9 VAL CB C -1.600 11.318 -9.166 . . . 1.0 . . . . . . . . . . . . A . 9 VAL CB . . . . . . . . . rr_1jy9 1 . 1 . 135 . 1 1 9 VAL CG1 C -1.395 10.159 -8.187 . . . 1.0 . . . . . . . . . . . . A . 9 VAL CG1 . . . . . . . . . rr_1jy9 1 . 1 . 136 . 1 1 9 VAL CG2 C -2.509 10.902 -10.325 . . . 1.0 . . . . . . . . . . . . A . 9 VAL CG2 . . . . . . . . . rr_1jy9 1 . 1 . 137 . 1 1 9 VAL H H -3.941 11.951 -7.560 . . . 1.0 . . . . . . . . . . . . A . 9 VAL H . . . . . . . . . rr_1jy9 1 . 1 . 138 . 1 1 9 VAL HA H -1.314 13.113 -8.045 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HA . . . . . . . . . rr_1jy9 1 . 1 . 139 . 1 1 9 VAL HB H -0.627 11.581 -9.581 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HB . . . . . . . . . rr_1jy9 1 . 1 . 140 . 1 1 9 VAL HG11 H -2.334 9.943 -7.679 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG11 . . . . . . . . . rr_1jy9 1 . 1 . 141 . 1 1 9 VAL HG12 H -1.066 9.276 -8.734 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG12 . . . . . . . . . rr_1jy9 1 . 1 . 142 . 1 1 9 VAL HG13 H -0.638 10.434 -7.453 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG13 . . . . . . . . . rr_1jy9 1 . 1 . 143 . 1 1 9 VAL HG21 H -3.532 10.797 -9.964 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG21 . . . . . . . . . rr_1jy9 1 . 1 . 144 . 1 1 9 VAL HG22 H -2.475 11.664 -11.104 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG22 . . . . . . . . . rr_1jy9 1 . 1 . 145 . 1 1 9 VAL HG23 H -2.167 9.951 -10.732 . . . 1.0 . . . . . . . . . . . . A . 9 VAL HG23 . . . . . . . . . rr_1jy9 1 . 1 . 146 . 1 1 9 VAL N N -2.987 12.141 -7.330 . . . 1.0 . . . . . . . . . . . . A . 9 VAL N . . . . . . . . . rr_1jy9 1 . 1 . 147 . 1 1 9 VAL O O -4.187 13.530 -9.270 . . . 1.0 . . . . . . . . . . . . A . 9 VAL O . . . . . . . . . rr_1jy9 1 . 1 . 148 . 1 1 10 DPR C C -3.956 15.885 -10.512 . . . 1.0 . . . . . . . . . . . . A . 10 DPR C . . . . . . . . . rr_1jy9 1 . 1 . 149 . 1 1 10 DPR CA C -2.861 15.077 -11.211 . . . 1.0 . . . . . . . . . . . . A . 10 DPR CA . . . . . . . . . rr_1jy9 1 . 1 . 150 . 1 1 10 DPR CB C -1.738 15.970 -11.715 . . . 1.0 . . . . . . . . . . . . A . 10 DPR CB . . . . . . . . . rr_1jy9 1 . 1 . 151 . 1 1 10 DPR CD C -0.774 14.117 -10.420 . . . 1.0 . . . . . . . . . . . . A . 10 DPR CD . . . . . . . . . rr_1jy9 1 . 1 . 152 . 1 1 10 DPR CG C -0.446 15.234 -11.396 . . . 1.0 . . . . . . . . . . . . A . 10 DPR CG . . . . . . . . . rr_1jy9 1 . 1 . 153 . 1 1 10 DPR HA H -3.318 14.574 -11.943 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HA . . . . . . . . . rr_1jy9 1 . 1 . 154 . 1 1 10 DPR HB2 H -1.832 16.149 -12.786 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HB2 . . . . . . . . . rr_1jy9 1 . 1 . 155 . 1 1 10 DPR HB3 H -1.764 16.944 -11.225 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HB3 . . . . . . . . . rr_1jy9 1 . 1 . 156 . 1 1 10 DPR HD2 H -0.450 13.149 -10.801 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HD2 . . . . . . . . . rr_1jy9 1 . 1 . 157 . 1 1 10 DPR HD3 H -0.273 14.267 -9.463 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HD3 . . . . . . . . . rr_1jy9 1 . 1 . 158 . 1 1 10 DPR HG2 H -0.004 14.829 -12.307 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HG2 . . . . . . . . . rr_1jy9 1 . 1 . 159 . 1 1 10 DPR HG3 H 0.285 15.917 -10.965 . . . 1.0 . . . . . . . . . . . . A . 10 DPR HG3 . . . . . . . . . rr_1jy9 1 . 1 . 160 . 1 1 10 DPR N N -2.226 14.168 -10.272 . . . 1.0 . . . . . . . . . . . . A . 10 DPR N . . . . . . . . . rr_1jy9 1 . 1 . 161 . 1 1 10 DPR O O -4.978 16.204 -11.118 . . . 1.0 . . . . . . . . . . . . A . 10 DPR O . . . . . . . . . rr_1jy9 1 . 1 . 162 . 1 1 11 GLY C C -6.014 16.245 -8.398 . . . 1.0 . . . . . . . . . . . . A . 11 GLY C . . . . . . . . . rr_1jy9 1 . 1 . 163 . 1 1 11 GLY CA C -4.660 16.955 -8.461 . . . 1.0 . . . . . . . . . . . . A . 11 GLY CA . . . . . . . . . rr_1jy9 1 . 1 . 164 . 1 1 11 GLY H H -2.873 15.928 -8.762 . . . 1.0 . . . . . . . . . . . . A . 11 GLY H . . . . . . . . . rr_1jy9 1 . 1 . 165 . 1 1 11 GLY HA2 H -4.273 17.097 -7.452 . . . 1.0 . . . . . . . . . . . . A . 11 GLY HA2 . . . . . . . . . rr_1jy9 1 . 1 . 166 . 1 1 11 GLY HA3 H -4.786 17.946 -8.897 . . . 1.0 . . . . . . . . . . . . A . 11 GLY HA3 . . . . . . . . . rr_1jy9 1 . 1 . 167 . 1 1 11 GLY N N -3.707 16.191 -9.248 . . . 1.0 . . . . . . . . . . . . A . 11 GLY N . . . . . . . . . rr_1jy9 1 . 1 . 168 . 1 1 11 GLY O O -7.059 16.882 -8.516 . . . 1.0 . . . . . . . . . . . . A . 11 GLY O . . . . . . . . . rr_1jy9 1 . 1 . 169 . 1 1 12 LYS C C -6.837 12.803 -7.444 . . . 1.0 . . . . . . . . . . . . A . 12 LYS C . . . . . . . . . rr_1jy9 1 . 1 . 170 . 1 1 12 LYS CA C -7.158 14.130 -8.134 . . . 1.0 . . . . . . . . . . . . A . 12 LYS CA . . . . . . . . . rr_1jy9 1 . 1 . 171 . 1 1 12 LYS CB C -7.784 13.966 -9.521 . . . 1.0 . . . . . . . . . . . . A . 12 LYS CB . . . . . . . . . rr_1jy9 1 . 1 . 172 . 1 1 12 LYS CD C -9.938 14.563 -10.688 . . . 1.0 . . . . . . . . . . . . A . 12 LYS CD . . . . . . . . . rr_1jy9 1 . 1 . 173 . 1 1 12 LYS CE C -9.979 15.327 -12.012 . . . 1.0 . . . . . . . . . . . . A . 12 LYS CE . . . . . . . . . rr_1jy9 1 . 1 . 174 . 1 1 12 LYS CG C -8.804 15.072 -9.796 . . . 1.0 . . . . . . . . . . . . A . 12 LYS CG . . . . . . . . . rr_1jy9 1 . 1 . 175 . 1 1 12 LYS H H -5.095 14.424 -8.118 . . . 1.0 . . . . . . . . . . . . A . 12 LYS H . . . . . . . . . rr_1jy9 1 . 1 . 176 . 1 1 12 LYS HA H -7.874 14.676 -7.520 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HA . . . . . . . . . rr_1jy9 1 . 1 . 177 . 1 1 12 LYS HB2 H -7.004 13.989 -10.282 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HB2 . . . . . . . . . rr_1jy9 1 . 1 . 178 . 1 1 12 LYS HB3 H -8.269 12.993 -9.592 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HB3 . . . . . . . . . rr_1jy9 1 . 1 . 179 . 1 1 12 LYS HD2 H -9.803 13.499 -10.881 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HD2 . . . . . . . . . rr_1jy9 1 . 1 . 180 . 1 1 12 LYS HD3 H -10.891 14.674 -10.170 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HD3 . . . . . . . . . rr_1jy9 1 . 1 . 181 . 1 1 12 LYS HE2 H -10.458 16.296 -11.866 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HE2 . . . . . . . . . rr_1jy9 1 . 1 . 182 . 1 1 12 LYS HE3 H -8.964 15.523 -12.358 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HE3 . . . . . . . . . rr_1jy9 1 . 1 . 183 . 1 1 12 LYS HG2 H -9.214 15.437 -8.853 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HG2 . . . . . . . . . rr_1jy9 1 . 1 . 184 . 1 1 12 LYS HG3 H -8.310 15.917 -10.276 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HG3 . . . . . . . . . rr_1jy9 1 . 1 . 185 . 1 1 12 LYS HZ1 H -11.687 14.840 -13.103 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HZ1 . . . . . . . . . rr_1jy9 1 . 1 . 186 . 1 1 12 LYS HZ2 H -10.313 14.662 -13.959 . . . 1.0 . . . . . . . . . . . . A . 12 LYS HZ2 . . . . . . . . . rr_1jy9 1 . 1 . 187 . 1 1 12 LYS N N -5.950 14.934 -8.213 . . . 1.0 . . . . . . . . . . . . A . 12 LYS N . . . . . . . . . rr_1jy9 1 . 1 . 188 . 1 1 12 LYS NZ N -10.717 14.552 -13.035 . . . 1.0 . . . . . . . . . . . . A . 12 LYS NZ . . . . . . . . . rr_1jy9 1 . 1 . 189 . 1 1 12 LYS O O -6.909 12.703 -6.220 . . . 1.0 . . . . . . . . . . . . A . 12 LYS O . . . . . . . . . rr_1jy9 1 . 1 . 190 . 1 1 13 LYS C C -5.805 9.574 -8.905 . . . 1.0 . . . . . . . . . . . . A . 13 LYS C . . . . . . . . . rr_1jy9 1 . 1 . 191 . 1 1 13 LYS CA C -6.159 10.501 -7.740 . . . 1.0 . . . . . . . . . . . . A . 13 LYS CA . . . . . . . . . rr_1jy9 1 . 1 . 192 . 1 1 13 LYS CB C -7.289 9.972 -6.856 . . . 1.0 . . . . . . . . . . . . A . 13 LYS CB . . . . . . . . . rr_1jy9 1 . 1 . 193 . 1 1 13 LYS CD C -9.539 8.872 -7.149 . . . 1.0 . . . . . . . . . . . . A . 13 LYS CD . . . . . . . . . rr_1jy9 1 . 1 . 194 . 1 1 13 LYS CE C -10.979 9.354 -6.963 . . . 1.0 . . . . . . . . . . . . A . 13 LYS CE . . . . . . . . . rr_1jy9 1 . 1 . 195 . 1 1 13 LYS CG C -8.630 10.019 -7.592 . . . 1.0 . . . . . . . . . . . . A . 13 LYS CG . . . . . . . . . rr_1jy9 1 . 1 . 196 . 1 1 13 LYS H H -6.434 11.907 -9.252 . . . 1.0 . . . . . . . . . . . . A . 13 LYS H . . . . . . . . . rr_1jy9 1 . 1 . 197 . 1 1 13 LYS HA H -5.278 10.611 -7.107 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HA . . . . . . . . . rr_1jy9 1 . 1 . 198 . 1 1 13 LYS HB2 H -7.072 8.948 -6.554 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HB2 . . . . . . . . . rr_1jy9 1 . 1 . 199 . 1 1 13 LYS HB3 H -7.350 10.566 -5.944 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HB3 . . . . . . . . . rr_1jy9 1 . 1 . 200 . 1 1 13 LYS HD2 H -9.512 8.074 -7.891 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HD2 . . . . . . . . . rr_1jy9 1 . 1 . 201 . 1 1 13 LYS HD3 H -9.170 8.450 -6.214 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HD3 . . . . . . . . . rr_1jy9 1 . 1 . 202 . 1 1 13 LYS HE2 H -11.256 9.296 -5.911 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HE2 . . . . . . . . . rr_1jy9 1 . 1 . 203 . 1 1 13 LYS HE3 H -11.059 10.401 -7.256 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HE3 . . . . . . . . . rr_1jy9 1 . 1 . 204 . 1 1 13 LYS HG2 H -9.121 10.973 -7.400 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HG2 . . . . . . . . . rr_1jy9 1 . 1 . 205 . 1 1 13 LYS HG3 H -8.460 9.959 -8.667 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HG3 . . . . . . . . . rr_1jy9 1 . 1 . 206 . 1 1 13 LYS HZ1 H -11.926 7.567 -7.468 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HZ1 . . . . . . . . . rr_1jy9 1 . 1 . 207 . 1 1 13 LYS HZ2 H -12.862 8.876 -7.718 . . . 1.0 . . . . . . . . . . . . A . 13 LYS HZ2 . . . . . . . . . rr_1jy9 1 . 1 . 208 . 1 1 13 LYS N N -6.490 11.817 -8.258 . . . 1.0 . . . . . . . . . . . . A . 13 LYS N . . . . . . . . . rr_1jy9 1 . 1 . 209 . 1 1 13 LYS NZ N -11.909 8.535 -7.772 . . . 1.0 . . . . . . . . . . . . A . 13 LYS NZ . . . . . . . . . rr_1jy9 1 . 1 . 210 . 1 1 13 LYS O O -5.784 10.001 -10.059 . . . 1.0 . . . . . . . . . . . . A . 13 LYS O . . . . . . . . . rr_1jy9 1 . 1 . 211 . 1 1 14 ILE C C -5.016 5.968 -8.893 . . . 1.0 . . . . . . . . . . . . A . 14 ILE C . . . . . . . . . rr_1jy9 1 . 1 . 212 . 1 1 14 ILE CA C -5.183 7.332 -9.566 . . . 1.0 . . . . . . . . . . . . A . 14 ILE CA . . . . . . . . . rr_1jy9 1 . 1 . 213 . 1 1 14 ILE CB C -3.952 7.783 -10.355 . . . 1.0 . . . . . . . . . . . . A . 14 ILE CB . . . . . . . . . rr_1jy9 1 . 1 . 214 . 1 1 14 ILE CD1 C -3.763 8.528 -12.757 . . . 1.0 . . . . . . . . . . . . A . 14 ILE CD1 . . . . . . . . . rr_1jy9 1 . 1 . 215 . 1 1 14 ILE CG1 C -4.052 7.353 -11.820 . . . 1.0 . . . . . . . . . . . . A . 14 ILE CG1 . . . . . . . . . rr_1jy9 1 . 1 . 216 . 1 1 14 ILE CG2 C -2.665 7.281 -9.697 . . . 1.0 . . . . . . . . . . . . A . 14 ILE CG2 . . . . . . . . . rr_1jy9 1 . 1 . 217 . 1 1 14 ILE H H -5.555 7.983 -7.623 . . . 1.0 . . . . . . . . . . . . A . 14 ILE H . . . . . . . . . rr_1jy9 1 . 1 . 218 . 1 1 14 ILE HA H -6.012 7.271 -10.270 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HA . . . . . . . . . rr_1jy9 1 . 1 . 219 . 1 1 14 ILE HB H -3.917 8.872 -10.340 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HB . . . . . . . . . rr_1jy9 1 . 1 . 220 . 1 1 14 ILE HD11 H -3.525 8.150 -13.751 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HD11 . . . . . . . . . rr_1jy9 1 . 1 . 221 . 1 1 14 ILE HD12 H -4.640 9.172 -12.813 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HD12 . . . . . . . . . rr_1jy9 1 . 1 . 222 . 1 1 14 ILE HD13 H -2.917 9.099 -12.373 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HD13 . . . . . . . . . rr_1jy9 1 . 1 . 223 . 1 1 14 ILE HG12 H -3.346 6.546 -12.015 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HG12 . . . . . . . . . rr_1jy9 1 . 1 . 224 . 1 1 14 ILE HG13 H -5.049 6.961 -12.020 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HG13 . . . . . . . . . rr_1jy9 1 . 1 . 225 . 1 1 14 ILE HG21 H -2.465 6.260 -10.022 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HG21 . . . . . . . . . rr_1jy9 1 . 1 . 226 . 1 1 14 ILE HG22 H -1.834 7.924 -9.987 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HG22 . . . . . . . . . rr_1jy9 1 . 1 . 227 . 1 1 14 ILE HG23 H -2.779 7.301 -8.613 . . . 1.0 . . . . . . . . . . . . A . 14 ILE HG23 . . . . . . . . . rr_1jy9 1 . 1 . 228 . 1 1 14 ILE N N -5.535 8.323 -8.563 . . . 1.0 . . . . . . . . . . . . A . 14 ILE N . . . . . . . . . rr_1jy9 1 . 1 . 229 . 1 1 14 ILE O O -4.599 5.888 -7.739 . . . 1.0 . . . . . . . . . . . . A . 14 ILE O . . . . . . . . . rr_1jy9 1 . 1 . 230 . 1 1 15 LEU C C -3.858 3.015 -9.471 . . . 1.0 . . . . . . . . . . . . A . 15 LEU C . . . . . . . . . rr_1jy9 1 . 1 . 231 . 1 1 15 LEU CA C -5.242 3.572 -9.134 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CA . . . . . . . . . rr_1jy9 1 . 1 . 232 . 1 1 15 LEU CB C -6.395 2.711 -9.655 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CB . . . . . . . . . rr_1jy9 1 . 1 . 233 . 1 1 15 LEU CD1 C -7.158 1.645 -7.500 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD1 . . . . . . . . . rr_1jy9 1 . 1 . 234 . 1 1 15 LEU CD2 C -7.562 0.476 -9.715 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD2 . . . . . . . . . rr_1jy9 1 . 1 . 235 . 1 1 15 LEU CG C -6.634 1.393 -8.915 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CG . . . . . . . . . rr_1jy9 1 . 1 . 236 . 1 1 15 LEU H H -5.690 5.002 -10.581 . . . 1.0 . . . . . . . . . . . . A . 15 LEU H . . . . . . . . . rr_1jy9 1 . 1 . 237 . 1 1 15 LEU HA H -5.341 3.621 -8.050 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HA . . . . . . . . . rr_1jy9 1 . 1 . 238 . 1 1 15 LEU HB2 H -7.311 3.300 -9.612 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HB2 . . . . . . . . . rr_1jy9 1 . 1 . 239 . 1 1 15 LEU HB3 H -6.209 2.487 -10.705 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HB3 . . . . . . . . . rr_1jy9 1 . 1 . 240 . 1 1 15 LEU HD11 H -6.358 1.472 -6.780 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD11 . . . . . . . . . rr_1jy9 1 . 1 . 241 . 1 1 15 LEU HD12 H -7.502 2.676 -7.419 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD12 . . . . . . . . . rr_1jy9 1 . 1 . 242 . 1 1 15 LEU HD13 H -7.986 0.968 -7.293 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD13 . . . . . . . . . rr_1jy9 1 . 1 . 243 . 1 1 15 LEU HD21 H -8.590 0.620 -9.382 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD21 . . . . . . . . . rr_1jy9 1 . 1 . 244 . 1 1 15 LEU HD22 H -7.486 0.717 -10.775 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD22 . . . . . . . . . rr_1jy9 1 . 1 . 245 . 1 1 15 LEU HD23 H -7.271 -0.562 -9.557 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD23 . . . . . . . . . rr_1jy9 1 . 1 . 246 . 1 1 15 LEU HG H -5.679 0.878 -8.818 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HG . . . . . . . . . rr_1jy9 1 . 1 . 247 . 1 1 15 LEU N N -5.351 4.929 -9.644 . . . 1.0 . . . . . . . . . . . . A . 15 LEU N . . . . . . . . . rr_1jy9 1 . 1 . 248 . 1 1 15 LEU O O -3.294 3.334 -10.517 . . . 1.0 . . . . . . . . . . . . A . 15 LEU O . . . . . . . . . rr_1jy9 1 . 1 . 249 . 1 1 16 GLN C C -2.126 0.072 -8.561 . . . 1.0 . . . . . . . . . . . . A . 16 GLN C . . . . . . . . . rr_1jy9 1 . 1 . 250 . 1 1 16 GLN CA C -2.042 1.588 -8.753 . . . 1.0 . . . . . . . . . . . . A . 16 GLN CA . . . . . . . . . rr_1jy9 1 . 1 . 251 . 1 1 16 GLN CB C -1.011 2.204 -7.805 . . . 1.0 . . . . . . . . . . . . A . 16 GLN CB . . . . . . . . . rr_1jy9 1 . 1 . 252 . 1 1 16 GLN CD C 1.132 2.386 -9.123 . . . 1.0 . . . . . . . . . . . . A . 16 GLN CD . . . . . . . . . rr_1jy9 1 . 1 . 253 . 1 1 16 GLN CG C -0.070 3.147 -8.557 . . . 1.0 . . . . . . . . . . . . A . 16 GLN CG . . . . . . . . . rr_1jy9 1 . 1 . 254 . 1 1 16 GLN H H -3.814 1.939 -7.717 . . . 1.0 . . . . . . . . . . . . A . 16 GLN H . . . . . . . . . rr_1jy9 1 . 1 . 255 . 1 1 16 GLN HA H -1.763 1.815 -9.782 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HA . . . . . . . . . rr_1jy9 1 . 1 . 256 . 1 1 16 GLN HB2 H -1.522 2.750 -7.012 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HB2 . . . . . . . . . rr_1jy9 1 . 1 . 257 . 1 1 16 GLN HB3 H -0.433 1.413 -7.326 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HB3 . . . . . . . . . rr_1jy9 1 . 1 . 258 . 1 1 16 GLN HE21 H 0.112 2.159 -10.857 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HE21 . . . . . . . . . rr_1jy9 1 . 1 . 259 . 1 1 16 GLN HE22 H 1.697 1.460 -10.832 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HE22 . . . . . . . . . rr_1jy9 1 . 1 . 260 . 1 1 16 GLN HG2 H -0.610 3.635 -9.369 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HG2 . . . . . . . . . rr_1jy9 1 . 1 . 261 . 1 1 16 GLN HG3 H 0.276 3.933 -7.886 . . . 1.0 . . . . . . . . . . . . A . 16 GLN HG3 . . . . . . . . . rr_1jy9 1 . 1 . 262 . 1 1 16 GLN N N -3.350 2.193 -8.565 . . . 1.0 . . . . . . . . . . . . A . 16 GLN N . . . . . . . . . rr_1jy9 1 . 1 . 263 . 1 1 16 GLN NE2 N 0.967 1.967 -10.374 . . . 1.0 . . . . . . . . . . . . A . 16 GLN NE2 . . . . . . . . . rr_1jy9 1 . 1 . 264 . 1 1 16 GLN O O -3.019 -0.422 -7.874 . . . 1.0 . . . . . . . . . . . . A . 16 GLN O . . . . . . . . . rr_1jy9 1 . 1 . 265 . 1 1 16 GLN OE1 O 2.142 2.193 -8.466 . . . 1.0 . . . . . . . . . . . . A . 16 GLN OE1 . . . . . . . . . rr_1jy9 1 . 1 . 266 . 1 1 17 THR C C 0.288 -2.578 -9.296 . . . 1.0 . . . . . . . . . . . . A . 17 THR C . . . . . . . . . rr_1jy9 1 . 1 . 267 . 1 1 17 THR CA C -1.140 -2.073 -9.087 . . . 1.0 . . . . . . . . . . . . A . 17 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 268 . 1 1 17 THR CB C -2.140 -2.643 -10.095 . . . 1.0 . . . . . . . . . . . . A . 17 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 269 . 1 1 17 THR CG2 C -1.626 -2.572 -11.534 . . . 1.0 . . . . . . . . . . . . A . 17 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 270 . 1 1 17 THR H H -0.462 -0.215 -9.738 . . . 1.0 . . . . . . . . . . . . A . 17 THR H . . . . . . . . . rr_1jy9 1 . 1 . 271 . 1 1 17 THR HA H -1.437 -2.361 -8.078 . . . 1.0 . . . . . . . . . . . . A . 17 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 272 . 1 1 17 THR HB H -3.109 -2.151 -10.003 . . . 1.0 . . . . . . . . . . . . A . 17 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 273 . 1 1 17 THR HG1 H -1.250 -4.424 -9.890 . . . 1.0 . . . . . . . . . . . . A . 17 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 274 . 1 1 17 THR HG21 H -1.740 -3.546 -12.009 . . . 1.0 . . . . . . . . . . . . A . 17 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 275 . 1 1 17 THR HG22 H -2.198 -1.827 -12.088 . . . 1.0 . . . . . . . . . . . . A . 17 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 276 . 1 1 17 THR HG23 H -0.573 -2.291 -11.530 . . . 1.0 . . . . . . . . . . . . A . 17 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 277 . 1 1 17 THR N N -1.184 -0.624 -9.181 . . . 1.0 . . . . . . . . . . . . A . 17 THR N . . . . . . . . . rr_1jy9 1 . 1 . 278 . 1 1 17 THR O O 0.498 -3.623 -9.912 . . . 1.0 . . . . . . . . . . . . A . 17 THR O . . . . . . . . . rr_1jy9 1 . 1 . 279 . 1 1 17 THR OG1 O -2.169 -4.038 -9.805 . . . 1.0 . . . . . . . . . . . . A . 17 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 280 . 1 1 18 THR C C 3.083 -3.005 -7.692 . . . 1.0 . . . . . . . . . . . . A . 18 THR C . . . . . . . . . rr_1jy9 1 . 1 . 281 . 1 1 18 THR CA C 2.638 -2.170 -8.895 . . . 1.0 . . . . . . . . . . . . A . 18 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 282 . 1 1 18 THR CB C 3.441 -0.879 -9.069 . . . 1.0 . . . . . . . . . . . . A . 18 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 283 . 1 1 18 THR CG2 C 4.938 -1.140 -9.245 . . . 1.0 . . . . . . . . . . . . A . 18 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 284 . 1 1 18 THR H H 1.057 -0.966 -8.273 . . . 1.0 . . . . . . . . . . . . A . 18 THR H . . . . . . . . . rr_1jy9 1 . 1 . 285 . 1 1 18 THR HA H 2.758 -2.795 -9.779 . . . 1.0 . . . . . . . . . . . . A . 18 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 286 . 1 1 18 THR HB H 3.260 -0.194 -8.241 . . . 1.0 . . . . . . . . . . . . A . 18 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 287 . 1 1 18 THR HG1 H 3.070 -1.106 -11.022 . . . 1.0 . . . . . . . . . . . . A . 18 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 288 . 1 1 18 THR HG21 H 5.323 -1.659 -8.367 . . . 1.0 . . . . . . . . . . . . A . 18 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 289 . 1 1 18 THR HG22 H 5.098 -1.756 -10.130 . . . 1.0 . . . . . . . . . . . . A . 18 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 290 . 1 1 18 THR HG23 H 5.461 -0.191 -9.364 . . . 1.0 . . . . . . . . . . . . A . 18 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 291 . 1 1 18 THR N N 1.235 -1.814 -8.772 . . . 1.0 . . . . . . . . . . . . A . 18 THR N . . . . . . . . . rr_1jy9 1 . 1 . 292 . 1 1 18 THR O O 2.478 -2.933 -6.624 . . . 1.0 . . . . . . . . . . . . A . 18 THR O . . . . . . . . . rr_1jy9 1 . 1 . 293 . 1 1 18 THR OG1 O 3.024 -0.380 -10.337 . . . 1.0 . . . . . . . . . . . . A . 18 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 294 . 1 1 19 THR C C 6.200 -4.640 -6.903 . . . 1.0 . . . . . . . . . . . . A . 19 THR C . . . . . . . . . rr_1jy9 1 . 1 . 295 . 1 1 19 THR CA C 4.671 -4.625 -6.853 . . . 1.0 . . . . . . . . . . . . A . 19 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 296 . 1 1 19 THR CB C 4.044 -6.013 -7.001 . . . 1.0 . . . . . . . . . . . . A . 19 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 297 . 1 1 19 THR CG2 C 2.515 -5.969 -6.994 . . . 1.0 . . . . . . . . . . . . A . 19 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 298 . 1 1 19 THR H H 4.625 -3.830 -8.778 . . . 1.0 . . . . . . . . . . . . A . 19 THR H . . . . . . . . . rr_1jy9 1 . 1 . 299 . 1 1 19 THR HA H 4.386 -4.199 -5.892 . . . 1.0 . . . . . . . . . . . . A . 19 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 300 . 1 1 19 THR HB H 4.418 -6.693 -6.236 . . . 1.0 . . . . . . . . . . . . A . 19 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 301 . 1 1 19 THR HG1 H 5.352 -6.274 -8.494 . . . 1.0 . . . . . . . . . . . . A . 19 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 302 . 1 1 19 THR HG21 H 2.179 -5.107 -6.418 . . . 1.0 . . . . . . . . . . . . A . 19 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 303 . 1 1 19 THR HG22 H 2.149 -5.888 -8.017 . . . 1.0 . . . . . . . . . . . . A . 19 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 304 . 1 1 19 THR HG23 H 2.128 -6.882 -6.541 . . . 1.0 . . . . . . . . . . . . A . 19 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 305 . 1 1 19 THR N N 4.138 -3.778 -7.906 . . . 1.0 . . . . . . . . . . . . A . 19 THR N . . . . . . . . . rr_1jy9 1 . 1 . 306 . 1 1 19 THR O O 6.797 -4.180 -7.875 . . . 1.0 . . . . . . . . . . . . A . 19 THR O . . . . . . . . . rr_1jy9 1 . 1 . 307 . 1 1 19 THR OG1 O 4.374 -6.403 -8.332 . . . 1.0 . . . . . . . . . . . . A . 19 THR OG1 . . . . . . . . . rr_1jy9 1 . 1 . 308 . 1 1 20 THR C C 8.671 -6.675 -5.384 . . . 1.0 . . . . . . . . . . . . A . 20 THR C . . . . . . . . . rr_1jy9 1 . 1 . 309 . 1 1 20 THR CA C 8.237 -5.255 -5.754 . . . 1.0 . . . . . . . . . . . . A . 20 THR CA . . . . . . . . . rr_1jy9 1 . 1 . 310 . 1 1 20 THR CB C 8.709 -4.196 -4.756 . . . 1.0 . . . . . . . . . . . . A . 20 THR CB . . . . . . . . . rr_1jy9 1 . 1 . 311 . 1 1 20 THR CG2 C 8.309 -2.779 -5.172 . . . 1.0 . . . . . . . . . . . . A . 20 THR CG2 . . . . . . . . . rr_1jy9 1 . 1 . 312 . 1 1 20 THR H H 6.296 -5.548 -5.058 . . . 1.0 . . . . . . . . . . . . A . 20 THR H . . . . . . . . . rr_1jy9 1 . 1 . 313 . 1 1 20 THR HA H 8.655 -5.040 -6.738 . . . 1.0 . . . . . . . . . . . . A . 20 THR HA . . . . . . . . . rr_1jy9 1 . 1 . 314 . 1 1 20 THR HB H 9.785 -4.266 -4.594 . . . 1.0 . . . . . . . . . . . . A . 20 THR HB . . . . . . . . . rr_1jy9 1 . 1 . 315 . 1 1 20 THR HG1 H 8.066 -5.390 -3.284 . . . 1.0 . . . . . . . . . . . . A . 20 THR HG1 . . . . . . . . . rr_1jy9 1 . 1 . 316 . 1 1 20 THR HG21 H 8.987 -2.060 -4.712 . . . 1.0 . . . . . . . . . . . . A . 20 THR HG21 . . . . . . . . . rr_1jy9 1 . 1 . 317 . 1 1 20 THR HG22 H 8.366 -2.690 -6.257 . . . 1.0 . . . . . . . . . . . . A . 20 THR HG22 . . . . . . . . . rr_1jy9 1 . 1 . 318 . 1 1 20 THR HG23 H 7.289 -2.579 -4.845 . . . 1.0 . . . . . . . . . . . . A . 20 THR HG23 . . . . . . . . . rr_1jy9 1 . 1 . 319 . 1 1 20 THR N N 6.789 -5.175 -5.844 . . . 1.0 . . . . . . . . . . . . A . 20 THR N . . . . . . . . . rr_1jy9 1 . 1 . 320 . 1 1 20 THR O O 7.832 -7.558 -5.208 . . . 1.0 . . . . . . . . . . . . A . 20 THR O . . . . . . . . . rr_1jy9 1 . 1 . 321 . 1 1 20 THR OG1 O 7.930 -4.448 -3.589 . . . 1.0 . . . . . . . . . . . . A . 20 THR OG1 . . . . . . . . . rr_1jy9 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_1jy9 _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 1jy9.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1jy9 1 1 1jy9.mr . . DYANA/DIANA 2 distance NOE simple 45 rr_1jy9 1 1 1jy9.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1jy9 1 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID rr_1jy9 _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . rr_1jy9 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 2 2 THR HA H . . . 1 1 19 19 THR HA H . . . . . . . 4.0 . . . . . A . 2 THR HA . . A . 19 THR HA . . . 2 THR HA . . . . . 19 THR HA . . rr_1jy9 1 2 1 . . 1 1 4 4 THR MG H . . . 1 1 6 6 TYR QD H . . . . . . . 4.0 . . . . . A . 4 THR MG . . A . 6 TYR QD . . . 4 THR QG2 . . . . . 6 TYR QD . . rr_1jy9 1 3 1 . . 1 1 4 4 THR MG H . . . 1 1 15 15 LEU MD1 H . . . . . . . 4.0 . . . . . A . 4 THR MG . . A . 15 LEU MD1 . . . 4 THR QG2 . . . . . 15 LEU QD1 . . rr_1jy9 1 4 1 . . 1 1 4 4 THR MG H . . . 1 1 15 15 LEU MD2 H . . . . . . . 4.0 . . . . . A . 4 THR MG . . A . 15 LEU MD2 . . . 4 THR QG2 . . . . . 15 LEU QD2 . . rr_1jy9 1 5 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 4 4 THR HB H . . . . . . . 5.0 . . . . . A . 15 LEU MD1 . . A . 4 THR HB . . . 15 LEU QD1 . . . . . 4 THR HB . . rr_1jy9 1 6 1 . . 1 1 15 15 LEU MD2 H . . . 1 1 4 4 THR HB H . . . . . . . 5.0 . . . . . A . 15 LEU MD2 . . A . 4 THR HB . . . 15 LEU QD2 . . . . . 4 THR HB . . rr_1jy9 1 7 1 . . 1 1 5 5 ARG H H . . . 1 1 16 16 GLN H H . . . . . . . 3.0 . . . . . A . 5 ARG H . . A . 16 GLN H . . . 5 ARG HN . . . . . 16 GLN HN . . rr_1jy9 1 8 1 . . 1 1 5 5 ARG O O . . . 1 1 16 16 GLN N N . . . . . . . 3.0 . . . . . A . 5 ARG O . . A . 16 GLN N . . . 5 ARG O . . . . . 16 GLN N . . rr_1jy9 1 9 1 . . 1 1 16 16 GLN H H . . . 1 1 5 5 ARG O O . . . . . . . 2.0 . . . . . A . 16 GLN H . . A . 5 ARG O . . . 16 GLN HN . . . . . 5 ARG O . . rr_1jy9 1 10 1 . . 1 1 5 5 ARG N N . . . 1 1 16 16 GLN O O . . . . . . . 3.0 . . . . . A . 5 ARG N . . A . 16 GLN O . . . 5 ARG N . . . . . 16 GLN O . . rr_1jy9 1 11 1 . . 1 1 5 5 ARG H H . . . 1 1 16 16 GLN O O . . . . . . . 2.0 . . . . . A . 5 ARG H . . A . 16 GLN O . . . 5 ARG HN . . . . . 16 GLN O . . rr_1jy9 1 12 1 . . 1 1 6 6 TYR HA H . . . 1 1 15 15 LEU HA H . . . . . . . 3.0 . . . . . A . 6 TYR HA . . A . 15 LEU HA . . . 6 TYR HA . . . . . 15 LEU HA . . rr_1jy9 1 13 1 OR . 1 1 6 6 TYR HB3 H . . . 1 1 13 13 LYS HD2 H . . . . . . . 4.0 . . . . . A . 6 TYR HB3 . . A . 13 LYS HD2 . . . 6 TYR HB3 . . . . . 13 LYS QD . . rr_1jy9 1 13 2 OR . 1 1 6 6 TYR HB3 H . . . 1 1 13 13 LYS HD3 H . . . . . . . 4.0 . . . . . A . 6 TYR HB3 . . A . 13 LYS HD3 . . . 6 TYR HB3 . . . . . 13 LYS QD . . rr_1jy9 1 14 1 OR . 1 1 6 6 TYR HB2 H . . . 1 1 13 13 LYS HD2 H . . . . . . . 4.0 . . . . . A . 6 TYR HB2 . . A . 13 LYS HD2 . . . 6 TYR HB2 . . . . . 13 LYS QD . . rr_1jy9 1 14 2 OR . 1 1 13 13 LYS HD3 H . . . 1 1 6 6 TYR HB2 H . . . . . . . 4.0 . . . . . A . 13 LYS HD3 . . A . 6 TYR HB2 . . . 13 LYS QD . . . . . 6 TYR HB2 . . rr_1jy9 1 15 1 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HB2 H . . . . . . . 4.0 . . . . . A . 6 TYR QD . . A . 13 LYS HB2 . . . 6 TYR QD . . . . . 13 LYS QB . . rr_1jy9 1 15 2 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HB3 H . . . . . . . 4.0 . . . . . A . 6 TYR QD . . A . 13 LYS HB3 . . . 6 TYR QD . . . . . 13 LYS QB . . rr_1jy9 1 16 1 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HD2 H . . . . . . . 3.0 . . . . . A . 6 TYR QD . . A . 13 LYS HD2 . . . 6 TYR QD . . . . . 13 LYS QD . . rr_1jy9 1 16 2 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HD3 H . . . . . . . 3.0 . . . . . A . 6 TYR QD . . A . 13 LYS HD3 . . . 6 TYR QD . . . . . 13 LYS QD . . rr_1jy9 1 17 1 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HG2 H . . . . . . . 3.0 . . . . . A . 6 TYR QD . . A . 13 LYS HG2 . . . 6 TYR QD . . . . . 13 LYS QG . . rr_1jy9 1 17 2 OR . 1 1 6 6 TYR QD H . . . 1 1 13 13 LYS HG3 H . . . . . . . 3.0 . . . . . A . 6 TYR QD . . A . 13 LYS HG3 . . . 6 TYR QD . . . . . 13 LYS QG . . rr_1jy9 1 18 1 . . 1 1 6 6 TYR QD H . . . 1 1 15 15 LEU HA H . . . . . . . 3.0 . . . . . A . 6 TYR QD . . A . 15 LEU HA . . . 6 TYR QD . . . . . 15 LEU HA . . rr_1jy9 1 19 1 . . 1 1 6 6 TYR QD H . . . 1 1 15 15 LEU HB2 H . . . . . . . 4.0 . . . . . A . 6 TYR QD . . A . 15 LEU HB2 . . . 6 TYR QD . . . . . 15 LEU HB2 . . rr_1jy9 1 20 1 . . 1 1 6 6 TYR QD H . . . 1 1 15 15 LEU MD1 H . . . . . . . 5.0 . . . . . A . 6 TYR QD . . A . 15 LEU MD1 . . . 6 TYR QD . . . . . 15 LEU QD1 . . rr_1jy9 1 21 1 . . 1 1 6 6 TYR QD H . . . 1 1 15 15 LEU HG H . . . . . . . 6.0 . . . . . A . 6 TYR QD . . A . 15 LEU HG . . . 6 TYR QD . . . . . 15 LEU HG . . rr_1jy9 1 22 1 OR . 1 1 6 6 TYR QD H . . . 1 1 14 14 ILE HG12 H . . . . . . . 5.0 . . . . . A . 6 TYR QD . . A . 14 ILE HG12 . . . 6 TYR QD . . . . . 14 ILE QG1 . . rr_1jy9 1 22 2 OR . 1 1 6 6 TYR QD H . . . 1 1 14 14 ILE HG13 H . . . . . . . 5.0 . . . . . A . 6 TYR QD . . A . 14 ILE HG13 . . . 6 TYR QD . . . . . 14 ILE QG1 . . rr_1jy9 1 23 1 . . 1 1 15 15 LEU MD1 H . . . 1 1 6 6 TYR QE H . . . . . . . 3.0 . . . . . A . 15 LEU MD1 . . A . 6 TYR QE . . . 15 LEU QD1 . . . . . 6 TYR QE . . rr_1jy9 1 24 1 . . 1 1 15 15 LEU MD2 H . . . 1 1 6 6 TYR QE H . . . . . . . 3.0 . . . . . A . 15 LEU MD2 . . A . 6 TYR QE . . . 15 LEU QD2 . . . . . 6 TYR QE . . rr_1jy9 1 25 1 . . 1 1 15 15 LEU HB2 H . . . 1 1 6 6 TYR QE H . . . . . . . 5.0 . . . . . A . 15 LEU HB2 . . A . 6 TYR QE . . . 15 LEU HB2 . . . . . 6 TYR QE . . rr_1jy9 1 26 1 . . 1 1 15 15 LEU HA H . . . 1 1 6 6 TYR QE H . . . . . . . 5.0 . . . . . A . 15 LEU HA . . A . 6 TYR QE . . . 15 LEU HA . . . . . 6 TYR QE . . rr_1jy9 1 27 1 . . 1 1 6 6 TYR QE H . . . 1 1 15 15 LEU HB3 H . . . . . . . 3.0 . . . . . A . 6 TYR QE . . A . 15 LEU HB3 . . . 6 TYR QE . . . . . 15 LEU HB3 . . rr_1jy9 1 28 1 OR . 1 1 6 6 TYR QE H . . . 1 1 13 13 LYS HG2 H . . . . . . . 4.0 . . . . . A . 6 TYR QE . . A . 13 LYS HG2 . . . 6 TYR QE . . . . . 13 LYS QG . . rr_1jy9 1 28 2 OR . 1 1 13 13 LYS HG3 H . . . 1 1 6 6 TYR QE H . . . . . . . 4.0 . . . . . A . 13 LYS HG3 . . A . 6 TYR QE . . . 13 LYS QG . . . . . 6 TYR QE . . rr_1jy9 1 29 1 OR . 1 1 6 6 TYR QE H . . . 1 1 13 13 LYS HB2 H . . . . . . . 5.0 . . . . . A . 6 TYR QE . . A . 13 LYS HB2 . . . 6 TYR QE . . . . . 13 LYS QB . . rr_1jy9 1 29 2 OR . 1 1 13 13 LYS HB3 H . . . 1 1 6 6 TYR QE H . . . . . . . 5.0 . . . . . A . 13 LYS HB3 . . A . 6 TYR QE . . . 13 LYS QB . . . . . 6 TYR QE . . rr_1jy9 1 30 1 . . 1 1 7 7 VAL H H . . . 1 1 14 14 ILE H H . . . . . . . 4.0 . . . . . A . 7 VAL H . . A . 14 ILE H . . . 7 VAL HN . . . . . 14 ILE HN . . rr_1jy9 1 31 1 . . 1 1 7 7 VAL N N . . . 1 1 14 14 ILE O O . . . . . . . 3.0 . . . . . A . 7 VAL N . . A . 14 ILE O . . . 7 VAL N . . . . . 14 ILE O . . rr_1jy9 1 32 1 . . 1 1 7 7 VAL H H . . . 1 1 14 14 ILE O O . . . . . . . 2.0 . . . . . A . 7 VAL H . . A . 14 ILE O . . . 7 VAL HN . . . . . 14 ILE O . . rr_1jy9 1 33 1 . . 1 1 7 7 VAL O O . . . 1 1 14 14 ILE N N . . . . . . . 3.0 . . . . . A . 7 VAL O . . A . 14 ILE N . . . 7 VAL O . . . . . 14 ILE N . . rr_1jy9 1 34 1 . . 1 1 14 14 ILE H H . . . 1 1 7 7 VAL O O . . . . . . . 2.0 . . . . . A . 14 ILE H . . A . 7 VAL O . . . 14 ILE HN . . . . . 7 VAL O . . rr_1jy9 1 35 1 . . 1 1 8 8 GLU HA H . . . 1 1 13 13 LYS HA H . . . . . . . 3.0 . . . . . A . 8 GLU HA . . A . 13 LYS HA . . . 8 GLU HA . . . . . 13 LYS HA . . rr_1jy9 1 36 1 . . 1 1 9 9 VAL H H . . . 1 1 13 13 LYS H H . . . . . . . 3.0 . . . . . A . 9 VAL H . . A . 13 LYS H . . . 9 VAL HN . . . . . 13 LYS HN . . rr_1jy9 1 37 1 OR . 1 1 10 10 DPR HA H . . . 1 1 9 9 VAL MG1 H . . . . . . . 3.0 . . . . . A . 10 DPR HA . . A . 9 VAL MG1 . . . 10 DPRO HA . . . . . 9 VAL QQG . . rr_1jy9 1 37 2 OR . 1 1 9 9 VAL MG2 H . . . 1 1 10 10 DPR HA H . . . . . . . 3.0 . . . . . A . 9 VAL MG2 . . A . 10 DPR HA . . . 9 VAL QQG . . . . . 10 DPRO HA . . rr_1jy9 1 38 1 OR . 1 1 10 10 DPR HB2 H . . . 1 1 9 9 VAL MG1 H . . . . . . . 5.0 . . . . . A . 10 DPR HB2 . . A . 9 VAL MG1 . . . 10 DPRO HB2 . . . . . 9 VAL QQG . . rr_1jy9 1 38 2 OR . 1 1 9 9 VAL MG2 H . . . 1 1 10 10 DPR HB2 H . . . . . . . 5.0 . . . . . A . 9 VAL MG2 . . A . 10 DPR HB2 . . . 9 VAL QQG . . . . . 10 DPRO HB2 . . rr_1jy9 1 39 1 . . 1 1 9 9 VAL N N . . . 1 1 12 12 LYS O O . . . . . . . 3.0 . . . . . A . 9 VAL N . . A . 12 LYS O . . . 9 VAL N . . . . . 12 LYS O . . rr_1jy9 1 40 1 . . 1 1 9 9 VAL H H . . . 1 1 12 12 LYS O O . . . . . . . 2.0 . . . . . A . 9 VAL H . . A . 12 LYS O . . . 9 VAL HN . . . . . 12 LYS O . . rr_1jy9 1 41 1 . . 1 1 9 9 VAL O O . . . 1 1 12 12 LYS N N . . . . . . . 3.0 . . . . . A . 9 VAL O . . A . 12 LYS N . . . 9 VAL O . . . . . 12 LYS N . . rr_1jy9 1 42 1 . . 1 1 9 9 VAL O O . . . 1 1 12 12 LYS H H . . . . . . . 2.0 . . . . . A . 9 VAL O . . A . 12 LYS H . . . 9 VAL O . . . . . 12 LYS HN . . rr_1jy9 1 43 1 . . 1 1 12 12 LYS H H . . . 1 1 11 11 GLY H H . . . . . . . 3.0 . . . . . A . 12 LYS H . . A . 11 GLY H . . . 12 LYS HN . . . . . 11 GLY HN . . rr_1jy9 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 alpha-alpha 16 37 16 48 rr_1jy9 1 2 'tyr 2,6H to others' 19 37 19 55 rr_1jy9 1 3 'tyr 3,5H' 27 37 27 46 rr_1jy9 1 4 amide-amide 35 37 35 48 rr_1jy9 1 5 alpha-alpha 41 37 41 48 rr_1jy9 1 6 seq 46 37 46 40 rr_1jy9 1 7 seq 47 37 47 41 rr_1jy9 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 39 1 "Not handling restraint 39, item 1, resonance(s) ' .10.QD' (nmrStar names) not linked" rr_1jy9 1 2 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .10.QD' (nmrStar names) not linked" rr_1jy9 1 3 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .10.QD' (nmrStar names) not linked" rr_1jy9 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_1jy9 _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 DE NOVO PROTEIN 11-SEP-01 1JY9 *TITLE MINIMIZED AVERAGE STRUCTURE OF DP-TT2 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: DP-TT2; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED BY SOLID PHASE *SOURCE 4 PEPTIDE SYNTHESIS. *KEYWDS BETA-HAIRPIN *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR H.E.STANGER, F.A.SYUD, J.F.ESPINOSA, I.GIRIAT, T.MUIR, *AUTHOR 2 S.H.GELLMAN *REVDAT 1 19-SEP-01 1JY9 0' save_