data_Remediated_restraints_file_for_PDB_entry_2k0p # This BMRB archive file contains, for PDB entry 2k0p: # # - 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_2k0p _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 2k0p' _Entry.NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Contains the remediated restraint lists and coordinates for PDB entry 2k0p' save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_2k0p _Assembly.ID 1 _Assembly.Name 2k0p _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 6218.7906 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 'Immunoglobulin G binding protein G' 1 $Immunoglobulin_G_binding_protein_G A . no . . . . . . rr_2k0p 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Immunoglobulin_G_binding_protein_G _Entity.Sf_category entity _Entity.Sf_framecode Immunoglobulin_G_binding_protein_G _Entity.Entry_ID rr_2k0p _Entity.ID 1 _Entity.Name Immunoglobulin_G_binding_protein_G _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; _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 56 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 6218.7906 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . rr_2k0p 1 2 . GLN . rr_2k0p 1 3 . TYR . rr_2k0p 1 4 . LYS . rr_2k0p 1 5 . LEU . rr_2k0p 1 6 . ILE . rr_2k0p 1 7 . LEU . rr_2k0p 1 8 . ASN . rr_2k0p 1 9 . GLY . rr_2k0p 1 10 . LYS . rr_2k0p 1 11 . THR . rr_2k0p 1 12 . LEU . rr_2k0p 1 13 . LYS . rr_2k0p 1 14 . GLY . rr_2k0p 1 15 . GLU . rr_2k0p 1 16 . THR . rr_2k0p 1 17 . THR . rr_2k0p 1 18 . THR . rr_2k0p 1 19 . GLU . rr_2k0p 1 20 . ALA . rr_2k0p 1 21 . VAL . rr_2k0p 1 22 . ASP . rr_2k0p 1 23 . ALA . rr_2k0p 1 24 . ALA . rr_2k0p 1 25 . THR . rr_2k0p 1 26 . ALA . rr_2k0p 1 27 . GLU . rr_2k0p 1 28 . LYS . rr_2k0p 1 29 . VAL . rr_2k0p 1 30 . PHE . rr_2k0p 1 31 . LYS . rr_2k0p 1 32 . GLN . rr_2k0p 1 33 . TYR . rr_2k0p 1 34 . ALA . rr_2k0p 1 35 . ASN . rr_2k0p 1 36 . ASP . rr_2k0p 1 37 . ASN . rr_2k0p 1 38 . GLY . rr_2k0p 1 39 . VAL . rr_2k0p 1 40 . ASP . rr_2k0p 1 41 . GLY . rr_2k0p 1 42 . GLU . rr_2k0p 1 43 . TRP . rr_2k0p 1 44 . THR . rr_2k0p 1 45 . TYR . rr_2k0p 1 46 . ASP . rr_2k0p 1 47 . ASP . rr_2k0p 1 48 . ALA . rr_2k0p 1 49 . THR . rr_2k0p 1 50 . LYS . rr_2k0p 1 51 . THR . rr_2k0p 1 52 . PHE . rr_2k0p 1 53 . THR . rr_2k0p 1 54 . VAL . rr_2k0p 1 55 . THR . rr_2k0p 1 56 . GLU . rr_2k0p 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 rr_2k0p 1 . GLN 2 2 rr_2k0p 1 . TYR 3 3 rr_2k0p 1 . LYS 4 4 rr_2k0p 1 . LEU 5 5 rr_2k0p 1 . ILE 6 6 rr_2k0p 1 . LEU 7 7 rr_2k0p 1 . ASN 8 8 rr_2k0p 1 . GLY 9 9 rr_2k0p 1 . LYS 10 10 rr_2k0p 1 . THR 11 11 rr_2k0p 1 . LEU 12 12 rr_2k0p 1 . LYS 13 13 rr_2k0p 1 . GLY 14 14 rr_2k0p 1 . GLU 15 15 rr_2k0p 1 . THR 16 16 rr_2k0p 1 . THR 17 17 rr_2k0p 1 . THR 18 18 rr_2k0p 1 . GLU 19 19 rr_2k0p 1 . ALA 20 20 rr_2k0p 1 . VAL 21 21 rr_2k0p 1 . ASP 22 22 rr_2k0p 1 . ALA 23 23 rr_2k0p 1 . ALA 24 24 rr_2k0p 1 . THR 25 25 rr_2k0p 1 . ALA 26 26 rr_2k0p 1 . GLU 27 27 rr_2k0p 1 . LYS 28 28 rr_2k0p 1 . VAL 29 29 rr_2k0p 1 . PHE 30 30 rr_2k0p 1 . LYS 31 31 rr_2k0p 1 . GLN 32 32 rr_2k0p 1 . TYR 33 33 rr_2k0p 1 . ALA 34 34 rr_2k0p 1 . ASN 35 35 rr_2k0p 1 . ASP 36 36 rr_2k0p 1 . ASN 37 37 rr_2k0p 1 . GLY 38 38 rr_2k0p 1 . VAL 39 39 rr_2k0p 1 . ASP 40 40 rr_2k0p 1 . GLY 41 41 rr_2k0p 1 . GLU 42 42 rr_2k0p 1 . TRP 43 43 rr_2k0p 1 . THR 44 44 rr_2k0p 1 . TYR 45 45 rr_2k0p 1 . ASP 46 46 rr_2k0p 1 . ASP 47 47 rr_2k0p 1 . ALA 48 48 rr_2k0p 1 . THR 49 49 rr_2k0p 1 . LYS 50 50 rr_2k0p 1 . THR 51 51 rr_2k0p 1 . PHE 52 52 rr_2k0p 1 . THR 53 53 rr_2k0p 1 . VAL 54 54 rr_2k0p 1 . THR 55 55 rr_2k0p 1 . GLU 56 56 rr_2k0p 1 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_2k0p _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_2k0p _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . rr_2k0p 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_2k0p 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_atom_name _Atom_site.PDB_ins_code _Atom_site.PDB_model_num _Atom_site.PDB_residue_name _Atom_site.PDB_residue_no _Atom_site.PDB_strand_id _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 . 1 . 1 1 1 MET C C -5.997 6.685 1.637 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET C . . rr_2k0p 1 1 . 2 . 1 1 1 MET CA C -7.190 5.759 1.509 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET CA . . rr_2k0p 1 1 . 3 . 1 1 1 MET CB C -7.129 5.029 0.158 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET CB . . rr_2k0p 1 1 . 4 . 1 1 1 MET CE C -8.606 1.552 -0.125 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET CE . . rr_2k0p 1 1 . 5 . 1 1 1 MET CG C -8.457 4.287 -0.141 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET CG . . rr_2k0p 1 1 . 6 . 1 1 1 MET H1 H -9.238 5.982 1.910 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET H1 . . rr_2k0p 1 1 . 7 . 1 1 1 MET H2 H -8.631 7.049 0.775 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET H2 . . rr_2k0p 1 1 . 8 . 1 1 1 MET H3 H -8.187 7.308 2.320 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET H3 . . rr_2k0p 1 1 . 9 . 1 1 1 MET N N -8.399 6.540 1.651 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET N . . rr_2k0p 1 1 . 10 . 1 1 1 MET O O -6.089 7.905 1.586 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET O . . rr_2k0p 1 1 . 11 . 1 1 1 MET SD S -8.848 2.915 1.023 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 MET SD . . rr_2k0p 1 1 . 12 . 1 1 2 GLN C C -2.739 6.488 0.604 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN C . . rr_2k0p 1 1 . 13 . 1 1 2 GLN CA C -3.543 6.804 1.857 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN CA . . rr_2k0p 1 1 . 14 . 1 1 2 GLN CB C -2.707 6.438 3.097 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN CB . . rr_2k0p 1 1 . 15 . 1 1 2 GLN CD C -2.534 6.496 5.578 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN CD . . rr_2k0p 1 1 . 16 . 1 1 2 GLN CG C -3.197 7.090 4.354 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN CG . . rr_2k0p 1 1 . 17 . 1 1 2 GLN H H -4.800 5.157 1.961 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN H . . rr_2k0p 1 1 . 18 . 1 1 2 GLN HE21 H -3.372 7.906 6.846 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN HE21 . . rr_2k0p 1 1 . 19 . 1 1 2 GLN HE22 H -2.298 6.701 7.453 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN HE22 . . rr_2k0p 1 1 . 20 . 1 1 2 GLN N N -4.813 6.128 1.826 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN N . . rr_2k0p 1 1 . 21 . 1 1 2 GLN NE2 N -2.792 7.126 6.721 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN NE2 . . rr_2k0p 1 1 . 22 . 1 1 2 GLN O O -2.518 5.308 0.352 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN O . . rr_2k0p 1 1 . 23 . 1 1 2 GLN OE1 O -1.769 5.536 5.582 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 GLN OE1 . . rr_2k0p 1 1 . 24 . 1 1 3 TYR C C -0.134 7.634 -1.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR C . . rr_2k0p 1 1 . 25 . 1 1 3 TYR CA C -1.579 7.253 -1.346 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CA . . rr_2k0p 1 1 . 26 . 1 1 3 TYR CB C -2.367 7.948 -2.427 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CB . . rr_2k0p 1 1 . 27 . 1 1 3 TYR CD1 C -3.787 6.291 -3.653 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CD1 . . rr_2k0p 1 1 . 28 . 1 1 3 TYR CD2 C -4.892 8.113 -2.484 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CD2 . . rr_2k0p 1 1 . 29 . 1 1 3 TYR CE1 C -5.007 6.028 -4.274 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CE1 . . rr_2k0p 1 1 . 30 . 1 1 3 TYR CE2 C -6.099 7.729 -3.059 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CE2 . . rr_2k0p 1 1 . 31 . 1 1 3 TYR CG C -3.730 7.423 -2.834 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CG . . rr_2k0p 1 1 . 32 . 1 1 3 TYR CZ C -6.145 6.708 -3.994 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR CZ . . rr_2k0p 1 1 . 33 . 1 1 3 TYR H H -2.143 8.410 0.337 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR H . . rr_2k0p 1 1 . 34 . 1 1 3 TYR HH H -7.090 5.788 -5.349 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR HH . . rr_2k0p 1 1 . 35 . 1 1 3 TYR N N -2.213 7.512 -0.049 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR N . . rr_2k0p 1 1 . 36 . 1 1 3 TYR O O 0.265 8.631 -0.825 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR O . . rr_2k0p 1 1 . 37 . 1 1 3 TYR OH O -7.303 6.337 -4.592 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 TYR OH . . rr_2k0p 1 1 . 38 . 1 1 4 LYS C C 2.431 7.714 -3.490 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS C . . rr_2k0p 1 1 . 39 . 1 1 4 LYS CA C 2.128 6.986 -2.175 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS CA . . rr_2k0p 1 1 . 40 . 1 1 4 LYS CB C 2.844 5.676 -2.159 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS CB . . rr_2k0p 1 1 . 41 . 1 1 4 LYS CD C 3.540 3.536 -0.865 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS CD . . rr_2k0p 1 1 . 42 . 1 1 4 LYS CE C 3.226 2.621 0.334 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS CE . . rr_2k0p 1 1 . 43 . 1 1 4 LYS CG C 2.752 4.855 -0.873 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS CG . . rr_2k0p 1 1 . 44 . 1 1 4 LYS H H 0.266 6.060 -2.525 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS H . . rr_2k0p 1 1 . 45 . 1 1 4 LYS HZ1 H 4.038 0.976 1.320 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS HZ1 . . rr_2k0p 1 1 . 46 . 1 1 4 LYS HZ2 H 3.709 0.746 -0.327 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS HZ2 . . rr_2k0p 1 1 . 47 . 1 1 4 LYS HZ3 H 5.047 1.632 0.120 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS HZ3 . . rr_2k0p 1 1 . 48 . 1 1 4 LYS N N 0.691 6.787 -2.024 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS N . . rr_2k0p 1 1 . 49 . 1 1 4 LYS NZ N 4.063 1.421 0.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS NZ . . rr_2k0p 1 1 . 50 . 1 1 4 LYS O O 1.989 7.269 -4.573 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 LYS O . . rr_2k0p 1 1 . 51 . 1 1 5 LEU C C 5.070 9.078 -4.747 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU C . . rr_2k0p 1 1 . 52 . 1 1 5 LEU CA C 3.652 9.483 -4.590 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU CA . . rr_2k0p 1 1 . 53 . 1 1 5 LEU CB C 3.573 11.027 -4.473 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU CB . . rr_2k0p 1 1 . 54 . 1 1 5 LEU CD1 C 3.447 11.540 -6.925 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU CD1 . . rr_2k0p 1 1 . 55 . 1 1 5 LEU CD2 C 4.069 13.278 -5.323 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU CD2 . . rr_2k0p 1 1 . 56 . 1 1 5 LEU CG C 4.175 11.819 -5.619 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU CG . . rr_2k0p 1 1 . 57 . 1 1 5 LEU H H 3.507 9.088 -2.549 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU H . . rr_2k0p 1 1 . 58 . 1 1 5 LEU N N 3.180 8.768 -3.416 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU N . . rr_2k0p 1 1 . 59 . 1 1 5 LEU O O 5.807 9.185 -3.800 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 LEU O . . rr_2k0p 1 1 . 60 . 1 1 6 ILE C C 7.160 9.543 -7.264 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE C . . rr_2k0p 1 1 . 61 . 1 1 6 ILE CA C 6.916 8.401 -6.292 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE CA . . rr_2k0p 1 1 . 62 . 1 1 6 ILE CB C 7.229 7.063 -6.951 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE CB . . rr_2k0p 1 1 . 63 . 1 1 6 ILE CD1 C 6.588 4.599 -6.922 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE CD1 . . rr_2k0p 1 1 . 64 . 1 1 6 ILE CG1 C 6.623 5.928 -6.159 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE CG1 . . rr_2k0p 1 1 . 65 . 1 1 6 ILE CG2 C 8.685 6.892 -7.413 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE CG2 . . rr_2k0p 1 1 . 66 . 1 1 6 ILE H H 4.862 8.094 -6.494 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE H . . rr_2k0p 1 1 . 67 . 1 1 6 ILE N N 5.502 8.499 -5.872 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE N . . rr_2k0p 1 1 . 68 . 1 1 6 ILE O O 6.560 9.701 -8.317 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 6 ILE O . . rr_2k0p 1 1 . 69 . 1 1 7 LEU C C 9.996 10.943 -8.174 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU C . . rr_2k0p 1 1 . 70 . 1 1 7 LEU CA C 8.673 11.441 -7.632 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU CA . . rr_2k0p 1 1 . 71 . 1 1 7 LEU CB C 8.893 12.650 -6.755 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU CB . . rr_2k0p 1 1 . 72 . 1 1 7 LEU CD1 C 7.806 14.579 -7.875 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU CD1 . . rr_2k0p 1 1 . 73 . 1 1 7 LEU CD2 C 9.684 15.009 -6.299 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU CD2 . . rr_2k0p 1 1 . 74 . 1 1 7 LEU CG C 9.121 14.036 -7.350 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU CG . . rr_2k0p 1 1 . 75 . 1 1 7 LEU H H 8.449 10.196 -5.928 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU H . . rr_2k0p 1 1 . 76 . 1 1 7 LEU N N 8.090 10.368 -6.823 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU N . . rr_2k0p 1 1 . 77 . 1 1 7 LEU O O 10.753 10.336 -7.448 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 7 LEU O . . rr_2k0p 1 1 . 78 . 1 1 8 ASN C C 12.027 11.423 -11.103 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN C . . rr_2k0p 1 1 . 79 . 1 1 8 ASN CA C 11.337 10.431 -10.149 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN CA . . rr_2k0p 1 1 . 80 . 1 1 8 ASN CB C 10.981 9.087 -10.795 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN CB . . rr_2k0p 1 1 . 81 . 1 1 8 ASN CG C 12.189 8.397 -11.399 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN CG . . rr_2k0p 1 1 . 82 . 1 1 8 ASN H H 9.481 11.370 -10.096 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN H . . rr_2k0p 1 1 . 83 . 1 1 8 ASN HD21 H 11.335 8.135 -13.174 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN HD21 . . rr_2k0p 1 1 . 84 . 1 1 8 ASN HD22 H 12.984 7.599 -12.991 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN HD22 . . rr_2k0p 1 1 . 85 . 1 1 8 ASN N N 10.158 11.005 -9.490 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN N . . rr_2k0p 1 1 . 86 . 1 1 8 ASN ND2 N 12.139 7.951 -12.644 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN ND2 . . rr_2k0p 1 1 . 87 . 1 1 8 ASN O O 11.747 11.461 -12.305 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN O . . rr_2k0p 1 1 . 88 . 1 1 8 ASN OD1 O 13.270 8.252 -10.766 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 8 ASN OD1 . . rr_2k0p 1 1 . 89 . 1 1 9 GLY C C 14.171 14.430 -10.987 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 9 GLY C . . rr_2k0p 1 1 . 90 . 1 1 9 GLY CA C 13.802 13.072 -11.521 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 9 GLY CA . . rr_2k0p 1 1 . 91 . 1 1 9 GLY H H 13.047 12.401 -9.639 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 9 GLY H . . rr_2k0p 1 1 . 92 . 1 1 9 GLY N N 12.963 12.269 -10.606 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 9 GLY N . . rr_2k0p 1 1 . 93 . 1 1 9 GLY O O 13.730 14.909 -9.944 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 9 GLY O . . rr_2k0p 1 1 . 94 . 1 1 10 LYS C C 15.832 16.956 -10.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS C . . rr_2k0p 1 1 . 95 . 1 1 10 LYS CA C 15.338 16.479 -11.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS CA . . rr_2k0p 1 1 . 96 . 1 1 10 LYS CB C 14.146 17.260 -12.290 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS CB . . rr_2k0p 1 1 . 97 . 1 1 10 LYS CD C 13.038 19.314 -12.934 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS CD . . rr_2k0p 1 1 . 98 . 1 1 10 LYS CE C 13.027 20.840 -12.933 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS CE . . rr_2k0p 1 1 . 99 . 1 1 10 LYS CG C 14.331 18.761 -12.370 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS CG . . rr_2k0p 1 1 . 100 . 1 1 10 LYS H H 15.355 14.601 -12.602 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS H . . rr_2k0p 1 1 . 101 . 1 1 10 LYS HZ1 H 11.741 22.403 -13.487 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS HZ1 . . rr_2k0p 1 1 . 102 . 1 1 10 LYS HZ2 H 11.485 20.900 -14.219 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS HZ2 . . rr_2k0p 1 1 . 103 . 1 1 10 LYS HZ3 H 11.014 21.052 -12.660 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS HZ3 . . rr_2k0p 1 1 . 104 . 1 1 10 LYS N N 14.988 15.067 -11.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS N . . rr_2k0p 1 1 . 105 . 1 1 10 LYS NZ N 11.742 21.375 -13.330 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS NZ . . rr_2k0p 1 1 . 106 . 1 1 10 LYS O O 17.038 17.052 -10.079 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 10 LYS O . . rr_2k0p 1 1 . 107 . 1 1 11 THR C C 15.368 16.582 -7.263 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR C . . rr_2k0p 1 1 . 108 . 1 1 11 THR CA C 15.149 17.774 -8.183 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR CA . . rr_2k0p 1 1 . 109 . 1 1 11 THR CB C 13.993 18.622 -7.635 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR CB . . rr_2k0p 1 1 . 110 . 1 1 11 THR CG2 C 14.382 19.565 -6.561 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR CG2 . . rr_2k0p 1 1 . 111 . 1 1 11 THR H H 13.967 16.998 -9.771 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR H . . rr_2k0p 1 1 . 112 . 1 1 11 THR HG1 H 12.828 19.934 -8.430 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR HG1 . . rr_2k0p 1 1 . 113 . 1 1 11 THR N N 14.865 17.292 -9.512 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR N . . rr_2k0p 1 1 . 114 . 1 1 11 THR O O 16.417 16.441 -6.600 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR O . . rr_2k0p 1 1 . 115 . 1 1 11 THR OG1 O 13.362 19.207 -8.759 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 11 THR OG1 . . rr_2k0p 1 1 . 116 . 1 1 12 LEU C C 13.956 13.296 -6.721 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU C . . rr_2k0p 1 1 . 117 . 1 1 12 LEU CA C 14.506 14.631 -6.206 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU CA . . rr_2k0p 1 1 . 118 . 1 1 12 LEU CB C 13.641 15.053 -5.011 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU CB . . rr_2k0p 1 1 . 119 . 1 1 12 LEU CD1 C 12.614 16.719 -3.465 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU CD1 . . rr_2k0p 1 1 . 120 . 1 1 12 LEU CD2 C 15.030 15.880 -3.086 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU CD2 . . rr_2k0p 1 1 . 121 . 1 1 12 LEU CG C 13.891 16.236 -4.118 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU CG . . rr_2k0p 1 1 . 122 . 1 1 12 LEU H H 13.809 15.445 -8.035 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU H . . rr_2k0p 1 1 . 123 . 1 1 12 LEU N N 14.425 15.583 -7.285 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU N . . rr_2k0p 1 1 . 124 . 1 1 12 LEU O O 13.186 13.252 -7.683 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 12 LEU O . . rr_2k0p 1 1 . 125 . 1 1 13 LYS C C 13.336 10.398 -4.984 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS C . . rr_2k0p 1 1 . 126 . 1 1 13 LYS CA C 13.827 10.892 -6.337 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS CA . . rr_2k0p 1 1 . 127 . 1 1 13 LYS CB C 14.920 9.966 -6.924 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS CB . . rr_2k0p 1 1 . 128 . 1 1 13 LYS CD C 15.639 7.900 -8.150 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS CD . . rr_2k0p 1 1 . 129 . 1 1 13 LYS CE C 15.255 6.443 -8.349 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS CE . . rr_2k0p 1 1 . 130 . 1 1 13 LYS CG C 14.499 8.564 -7.375 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS CG . . rr_2k0p 1 1 . 131 . 1 1 13 LYS H H 15.099 12.269 -5.467 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS H . . rr_2k0p 1 1 . 132 . 1 1 13 LYS HZ1 H 16.177 4.677 -8.824 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS HZ1 . . rr_2k0p 1 1 . 133 . 1 1 13 LYS HZ2 H 16.625 6.066 -9.740 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS HZ2 . . rr_2k0p 1 1 . 134 . 1 1 13 LYS HZ3 H 17.189 5.932 -8.169 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS HZ3 . . rr_2k0p 1 1 . 135 . 1 1 13 LYS N N 14.374 12.190 -6.121 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS N . . rr_2k0p 1 1 . 136 . 1 1 13 LYS NZ N 16.395 5.694 -8.797 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS NZ . . rr_2k0p 1 1 . 137 . 1 1 13 LYS O O 14.125 10.446 -4.027 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 13 LYS O . . rr_2k0p 1 1 . 138 . 1 1 14 GLY C C 10.173 9.206 -3.493 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 14 GLY C . . rr_2k0p 1 1 . 139 . 1 1 14 GLY CA C 11.675 9.401 -3.539 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 14 GLY CA . . rr_2k0p 1 1 . 140 . 1 1 14 GLY H H 11.506 10.005 -5.594 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 14 GLY H . . rr_2k0p 1 1 . 141 . 1 1 14 GLY N N 12.125 9.928 -4.839 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 14 GLY N . . rr_2k0p 1 1 . 142 . 1 1 14 GLY O O 9.500 9.466 -4.524 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 14 GLY O . . rr_2k0p 1 1 . 143 . 1 1 15 GLU C C 7.785 9.039 -0.912 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU C . . rr_2k0p 1 1 . 144 . 1 1 15 GLU CA C 8.335 8.330 -2.150 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU CA . . rr_2k0p 1 1 . 145 . 1 1 15 GLU CB C 8.200 6.821 -1.908 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU CB . . rr_2k0p 1 1 . 146 . 1 1 15 GLU CD C 8.389 4.374 -2.657 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU CD . . rr_2k0p 1 1 . 147 . 1 1 15 GLU CG C 8.504 5.882 -3.037 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU CG . . rr_2k0p 1 1 . 148 . 1 1 15 GLU H H 10.278 8.723 -1.563 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU H . . rr_2k0p 1 1 . 149 . 1 1 15 GLU N N 9.693 8.777 -2.348 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU N . . rr_2k0p 1 1 . 150 . 1 1 15 GLU O O 8.382 8.988 0.190 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU O . . rr_2k0p 1 1 . 151 . 1 1 15 GLU OE1 O 7.291 3.877 -2.367 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU OE1 . . rr_2k0p 1 1 . 152 . 1 1 15 GLU OE2 O 9.403 3.666 -2.724 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 15 GLU OE2 . . rr_2k0p 1 1 . 153 . 1 1 16 THR C C 4.621 10.055 0.077 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR C . . rr_2k0p 1 1 . 154 . 1 1 16 THR CA C 6.100 10.480 -0.008 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR CA . . rr_2k0p 1 1 . 155 . 1 1 16 THR CB C 6.262 12.023 -0.163 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR CB . . rr_2k0p 1 1 . 156 . 1 1 16 THR CG2 C 7.375 12.597 0.709 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR CG2 . . rr_2k0p 1 1 . 157 . 1 1 16 THR H H 6.425 9.903 -2.016 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR H . . rr_2k0p 1 1 . 158 . 1 1 16 THR HG1 H 6.691 13.216 -1.627 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR HG1 . . rr_2k0p 1 1 . 159 . 1 1 16 THR N N 6.729 9.767 -1.095 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR N . . rr_2k0p 1 1 . 160 . 1 1 16 THR O O 3.898 10.018 -0.928 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR O . . rr_2k0p 1 1 . 161 . 1 1 16 THR OG1 O 6.445 12.291 -1.554 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 16 THR OG1 . . rr_2k0p 1 1 . 162 . 1 1 17 THR C C 2.106 10.349 2.095 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR C . . rr_2k0p 1 1 . 163 . 1 1 17 THR CA C 3.020 9.223 1.676 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR CA . . rr_2k0p 1 1 . 164 . 1 1 17 THR CB C 3.168 8.080 2.775 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR CB . . rr_2k0p 1 1 . 165 . 1 1 17 THR CG2 C 1.854 7.307 2.953 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR CG2 . . rr_2k0p 1 1 . 166 . 1 1 17 THR H H 5.033 9.477 1.946 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR H . . rr_2k0p 1 1 . 167 . 1 1 17 THR HG1 H 4.091 6.280 2.660 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR HG1 . . rr_2k0p 1 1 . 168 . 1 1 17 THR N N 4.316 9.656 1.302 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR N . . rr_2k0p 1 1 . 169 . 1 1 17 THR O O 2.421 11.013 3.089 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR O . . rr_2k0p 1 1 . 170 . 1 1 17 THR OG1 O 4.134 7.156 2.270 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 17 THR OG1 . . rr_2k0p 1 1 . 171 . 1 1 18 THR C C -1.247 11.037 1.965 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR C . . rr_2k0p 1 1 . 172 . 1 1 18 THR CA C 0.137 11.659 1.574 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR CA . . rr_2k0p 1 1 . 173 . 1 1 18 THR CB C -0.005 12.630 0.386 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR CB . . rr_2k0p 1 1 . 174 . 1 1 18 THR CG2 C -0.917 13.811 0.726 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR CG2 . . rr_2k0p 1 1 . 175 . 1 1 18 THR H H 0.946 10.009 0.473 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR H . . rr_2k0p 1 1 . 176 . 1 1 18 THR HG1 H 1.170 13.577 -0.814 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR HG1 . . rr_2k0p 1 1 . 177 . 1 1 18 THR N N 1.047 10.557 1.279 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR N . . rr_2k0p 1 1 . 178 . 1 1 18 THR O O -1.689 10.138 1.282 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR O . . rr_2k0p 1 1 . 179 . 1 1 18 THR OG1 O 1.282 13.124 0.024 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 18 THR OG1 . . rr_2k0p 1 1 . 180 . 1 1 19 GLU C C -4.169 11.731 2.482 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU C . . rr_2k0p 1 1 . 181 . 1 1 19 GLU CA C -3.255 10.908 3.428 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU CA . . rr_2k0p 1 1 . 182 . 1 1 19 GLU CB C -3.601 11.223 4.885 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU CB . . rr_2k0p 1 1 . 183 . 1 1 19 GLU CD C -3.034 10.826 7.360 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU CD . . rr_2k0p 1 1 . 184 . 1 1 19 GLU CG C -2.532 10.870 5.933 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU CG . . rr_2k0p 1 1 . 185 . 1 1 19 GLU H H -1.469 12.085 3.629 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU H . . rr_2k0p 1 1 . 186 . 1 1 19 GLU N N -1.910 11.387 3.101 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU N . . rr_2k0p 1 1 . 187 . 1 1 19 GLU O O -4.586 12.834 2.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU O . . rr_2k0p 1 1 . 188 . 1 1 19 GLU OE1 O -3.629 9.792 7.679 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU OE1 . . rr_2k0p 1 1 . 189 . 1 1 19 GLU OE2 O -2.841 11.810 8.082 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 19 GLU OE2 . . rr_2k0p 1 1 . 190 . 1 1 20 ALA C C -6.422 11.420 -0.141 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA C . . rr_2k0p 1 1 . 191 . 1 1 20 ALA CA C -4.995 11.774 0.173 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA CA . . rr_2k0p 1 1 . 192 . 1 1 20 ALA CB C -4.209 11.514 -1.125 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA CB . . rr_2k0p 1 1 . 193 . 1 1 20 ALA H H -3.855 10.299 1.139 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA H . . rr_2k0p 1 1 . 194 . 1 1 20 ALA N N -4.300 11.160 1.286 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA N . . rr_2k0p 1 1 . 195 . 1 1 20 ALA O O -7.027 12.070 -0.984 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 20 ALA O . . rr_2k0p 1 1 . 196 . 1 1 21 VAL C C -8.880 9.268 -0.623 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL C . . rr_2k0p 1 1 . 197 . 1 1 21 VAL CA C -8.395 9.990 0.659 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL CA . . rr_2k0p 1 1 . 198 . 1 1 21 VAL CB C -9.353 11.168 1.119 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL CB . . rr_2k0p 1 1 . 199 . 1 1 21 VAL CG1 C -10.796 10.687 1.124 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL CG1 . . rr_2k0p 1 1 . 200 . 1 1 21 VAL CG2 C -8.950 11.587 2.509 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL CG2 . . rr_2k0p 1 1 . 201 . 1 1 21 VAL H H -6.371 9.977 1.248 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL H . . rr_2k0p 1 1 . 202 . 1 1 21 VAL N N -6.968 10.461 0.640 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL N . . rr_2k0p 1 1 . 203 . 1 1 21 VAL O O -9.291 8.112 -0.531 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 21 VAL O . . rr_2k0p 1 1 . 204 . 1 1 22 ASP C C -8.649 9.985 -4.216 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP C . . rr_2k0p 1 1 . 205 . 1 1 22 ASP CA C -9.395 9.402 -3.025 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP CA . . rr_2k0p 1 1 . 206 . 1 1 22 ASP CB C -10.932 9.684 -3.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP CB . . rr_2k0p 1 1 . 207 . 1 1 22 ASP CG C -11.551 9.428 -4.542 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP CG . . rr_2k0p 1 1 . 208 . 1 1 22 ASP H H -8.602 10.917 -1.813 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP H . . rr_2k0p 1 1 . 209 . 1 1 22 ASP N N -8.901 9.985 -1.764 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP N . . rr_2k0p 1 1 . 210 . 1 1 22 ASP O O -8.419 11.171 -4.328 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP O . . rr_2k0p 1 1 . 211 . 1 1 22 ASP OD1 O -11.504 10.320 -5.422 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP OD1 . . rr_2k0p 1 1 . 212 . 1 1 22 ASP OD2 O -12.129 8.351 -4.750 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 22 ASP OD2 . . rr_2k0p 1 1 . 213 . 1 1 23 ALA C C -7.923 10.627 -7.158 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA C . . rr_2k0p 1 1 . 214 . 1 1 23 ALA CA C -7.902 9.242 -6.505 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA CA . . rr_2k0p 1 1 . 215 . 1 1 23 ALA CB C -8.474 8.183 -7.463 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA CB . . rr_2k0p 1 1 . 216 . 1 1 23 ALA H H -8.281 8.096 -4.867 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA H . . rr_2k0p 1 1 . 217 . 1 1 23 ALA N N -8.334 9.046 -5.104 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA N . . rr_2k0p 1 1 . 218 . 1 1 23 ALA O O -6.839 11.067 -7.553 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 23 ALA O . . rr_2k0p 1 1 . 219 . 1 1 24 ALA C C -8.431 13.632 -6.867 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA C . . rr_2k0p 1 1 . 220 . 1 1 24 ALA CA C -9.283 12.664 -7.670 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA CA . . rr_2k0p 1 1 . 221 . 1 1 24 ALA CB C -10.796 13.025 -7.559 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA CB . . rr_2k0p 1 1 . 222 . 1 1 24 ALA H H -9.890 10.874 -6.880 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA H . . rr_2k0p 1 1 . 223 . 1 1 24 ALA N N -9.074 11.307 -7.205 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA N . . rr_2k0p 1 1 . 224 . 1 1 24 ALA O O -7.593 14.351 -7.395 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 24 ALA O . . rr_2k0p 1 1 . 225 . 1 1 25 THR C C -6.472 14.450 -4.710 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR C . . rr_2k0p 1 1 . 226 . 1 1 25 THR CA C -7.991 14.616 -4.649 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR CA . . rr_2k0p 1 1 . 227 . 1 1 25 THR CB C -8.462 14.292 -3.224 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR CB . . rr_2k0p 1 1 . 228 . 1 1 25 THR CG2 C -8.029 15.303 -2.198 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR CG2 . . rr_2k0p 1 1 . 229 . 1 1 25 THR H H -9.274 13.081 -5.177 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR H . . rr_2k0p 1 1 . 230 . 1 1 25 THR HG1 H -10.240 14.353 -2.404 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR HG1 . . rr_2k0p 1 1 . 231 . 1 1 25 THR N N -8.647 13.716 -5.582 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR N . . rr_2k0p 1 1 . 232 . 1 1 25 THR O O -5.740 15.421 -4.711 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR O . . rr_2k0p 1 1 . 233 . 1 1 25 THR OG1 O -9.914 14.330 -3.307 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 25 THR OG1 . . rr_2k0p 1 1 . 234 . 1 1 26 ALA C C -3.942 13.335 -6.156 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA C . . rr_2k0p 1 1 . 235 . 1 1 26 ALA CA C -4.572 12.852 -4.872 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA CA . . rr_2k0p 1 1 . 236 . 1 1 26 ALA CB C -4.439 11.333 -4.863 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA CB . . rr_2k0p 1 1 . 237 . 1 1 26 ALA H H -6.627 12.432 -4.764 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA H . . rr_2k0p 1 1 . 238 . 1 1 26 ALA N N -5.987 13.174 -4.729 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA N . . rr_2k0p 1 1 . 239 . 1 1 26 ALA O O -2.788 13.759 -6.100 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 26 ALA O . . rr_2k0p 1 1 . 240 . 1 1 27 GLU C C -3.873 15.595 -8.194 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU C . . rr_2k0p 1 1 . 241 . 1 1 27 GLU CA C -4.097 14.098 -8.438 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU CA . . rr_2k0p 1 1 . 242 . 1 1 27 GLU CB C -5.089 13.847 -9.604 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU CB . . rr_2k0p 1 1 . 243 . 1 1 27 GLU CD C -5.750 12.236 -11.402 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU CD . . rr_2k0p 1 1 . 244 . 1 1 27 GLU CG C -4.892 12.476 -10.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU CG . . rr_2k0p 1 1 . 245 . 1 1 27 GLU H H -5.574 13.082 -7.296 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU H . . rr_2k0p 1 1 . 246 . 1 1 27 GLU N N -4.666 13.450 -7.261 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU N . . rr_2k0p 1 1 . 247 . 1 1 27 GLU O O -2.770 16.057 -8.506 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU O . . rr_2k0p 1 1 . 248 . 1 1 27 GLU OE1 O -6.924 11.779 -11.368 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU OE1 . . rr_2k0p 1 1 . 249 . 1 1 27 GLU OE2 O -5.214 12.423 -12.512 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 27 GLU OE2 . . rr_2k0p 1 1 . 250 . 1 1 28 LYS C C -3.638 18.065 -6.229 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS C . . rr_2k0p 1 1 . 251 . 1 1 28 LYS CA C -4.704 17.728 -7.276 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS CA . . rr_2k0p 1 1 . 252 . 1 1 28 LYS CB C -6.058 18.153 -6.760 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS CB . . rr_2k0p 1 1 . 253 . 1 1 28 LYS CD C -8.399 19.019 -7.628 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS CD . . rr_2k0p 1 1 . 254 . 1 1 28 LYS CE C -9.264 18.875 -8.884 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS CE . . rr_2k0p 1 1 . 255 . 1 1 28 LYS CG C -7.041 18.320 -7.918 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS CG . . rr_2k0p 1 1 . 256 . 1 1 28 LYS H H -5.660 15.835 -7.323 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS H . . rr_2k0p 1 1 . 257 . 1 1 28 LYS HZ1 H -11.108 19.515 -9.477 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS HZ1 . . rr_2k0p 1 1 . 258 . 1 1 28 LYS HZ2 H -10.866 19.569 -7.802 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS HZ2 . . rr_2k0p 1 1 . 259 . 1 1 28 LYS HZ3 H -10.084 20.708 -8.785 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS HZ3 . . rr_2k0p 1 1 . 260 . 1 1 28 LYS N N -4.834 16.314 -7.542 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS N . . rr_2k0p 1 1 . 261 . 1 1 28 LYS NZ N -10.418 19.724 -8.728 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS NZ . . rr_2k0p 1 1 . 262 . 1 1 28 LYS O O -2.910 19.047 -6.396 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 28 LYS O . . rr_2k0p 1 1 . 263 . 1 1 29 VAL C C -1.108 17.004 -4.816 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL C . . rr_2k0p 1 1 . 264 . 1 1 29 VAL CA C -2.475 17.324 -4.197 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL CA . . rr_2k0p 1 1 . 265 . 1 1 29 VAL CB C -2.769 16.329 -3.003 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL CB . . rr_2k0p 1 1 . 266 . 1 1 29 VAL CG1 C -1.637 16.177 -2.047 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL CG1 . . rr_2k0p 1 1 . 267 . 1 1 29 VAL CG2 C -3.978 16.669 -2.128 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL CG2 . . rr_2k0p 1 1 . 268 . 1 1 29 VAL H H -4.237 16.547 -5.082 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL H . . rr_2k0p 1 1 . 269 . 1 1 29 VAL N N -3.554 17.240 -5.196 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL N . . rr_2k0p 1 1 . 270 . 1 1 29 VAL O O -0.073 17.687 -4.594 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 29 VAL O . . rr_2k0p 1 1 . 271 . 1 1 30 PHE C C 0.786 16.447 -7.291 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE C . . rr_2k0p 1 1 . 272 . 1 1 30 PHE CA C 0.213 15.580 -6.223 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CA . . rr_2k0p 1 1 . 273 . 1 1 30 PHE CB C 0.264 14.136 -6.707 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CB . . rr_2k0p 1 1 . 274 . 1 1 30 PHE CD1 C 0.368 13.338 -4.316 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CD1 . . rr_2k0p 1 1 . 275 . 1 1 30 PHE CD2 C -0.344 11.809 -5.941 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CD2 . . rr_2k0p 1 1 . 276 . 1 1 30 PHE CE1 C 0.163 12.377 -3.334 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CE1 . . rr_2k0p 1 1 . 277 . 1 1 30 PHE CE2 C -0.475 10.825 -4.968 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CE2 . . rr_2k0p 1 1 . 278 . 1 1 30 PHE CG C 0.080 13.061 -5.626 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CG . . rr_2k0p 1 1 . 279 . 1 1 30 PHE CZ C -0.228 11.108 -3.656 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE CZ . . rr_2k0p 1 1 . 280 . 1 1 30 PHE H H -1.910 15.618 -6.057 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE H . . rr_2k0p 1 1 . 281 . 1 1 30 PHE N N -1.093 16.010 -5.684 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE N . . rr_2k0p 1 1 . 282 . 1 1 30 PHE O O 2.026 16.656 -7.368 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 30 PHE O . . rr_2k0p 1 1 . 283 . 1 1 31 LYS C C 0.956 19.241 -8.399 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS C . . rr_2k0p 1 1 . 284 . 1 1 31 LYS CA C 0.311 18.053 -9.099 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS CA . . rr_2k0p 1 1 . 285 . 1 1 31 LYS CB C -0.934 18.584 -9.871 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS CB . . rr_2k0p 1 1 . 286 . 1 1 31 LYS CD C -1.835 20.220 -11.553 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS CD . . rr_2k0p 1 1 . 287 . 1 1 31 LYS CE C -1.286 21.108 -12.658 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS CE . . rr_2k0p 1 1 . 288 . 1 1 31 LYS CG C -0.648 19.496 -11.042 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS CG . . rr_2k0p 1 1 . 289 . 1 1 31 LYS H H -1.044 16.805 -8.036 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS H . . rr_2k0p 1 1 . 290 . 1 1 31 LYS HZ1 H -1.981 22.381 -14.092 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS HZ1 . . rr_2k0p 1 1 . 291 . 1 1 31 LYS HZ2 H -2.982 21.019 -13.792 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS HZ2 . . rr_2k0p 1 1 . 292 . 1 1 31 LYS HZ3 H -2.954 22.263 -12.684 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS HZ3 . . rr_2k0p 1 1 . 293 . 1 1 31 LYS N N -0.093 17.018 -8.137 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS N . . rr_2k0p 1 1 . 294 . 1 1 31 LYS NZ N -2.368 21.743 -13.368 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS NZ . . rr_2k0p 1 1 . 295 . 1 1 31 LYS O O 1.962 19.757 -8.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 31 LYS O . . rr_2k0p 1 1 . 296 . 1 1 32 GLN C C 2.326 20.429 -5.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN C . . rr_2k0p 1 1 . 297 . 1 1 32 GLN CA C 0.913 20.739 -6.440 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN CA . . rr_2k0p 1 1 . 298 . 1 1 32 GLN CB C -0.095 21.116 -5.321 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN CB . . rr_2k0p 1 1 . 299 . 1 1 32 GLN CD C -0.080 22.401 -3.022 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN CD . . rr_2k0p 1 1 . 300 . 1 1 32 GLN CG C 0.281 22.392 -4.549 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN CG . . rr_2k0p 1 1 . 301 . 1 1 32 GLN H H -0.543 19.370 -7.104 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN H . . rr_2k0p 1 1 . 302 . 1 1 32 GLN HE21 H 1.779 22.343 -2.453 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN HE21 . . rr_2k0p 1 1 . 303 . 1 1 32 GLN HE22 H 0.720 22.259 -1.110 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN HE22 . . rr_2k0p 1 1 . 304 . 1 1 32 GLN N N 0.349 19.708 -7.327 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN N . . rr_2k0p 1 1 . 305 . 1 1 32 GLN NE2 N 0.875 22.335 -2.075 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN NE2 . . rr_2k0p 1 1 . 306 . 1 1 32 GLN O O 3.249 21.290 -5.878 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN O . . rr_2k0p 1 1 . 307 . 1 1 32 GLN OE1 O -1.235 22.583 -2.644 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 32 GLN OE1 . . rr_2k0p 1 1 . 308 . 1 1 33 TYR C C 4.921 18.809 -5.626 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR C . . rr_2k0p 1 1 . 309 . 1 1 33 TYR CA C 3.768 18.895 -4.641 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CA . . rr_2k0p 1 1 . 310 . 1 1 33 TYR CB C 3.605 17.598 -3.895 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CB . . rr_2k0p 1 1 . 311 . 1 1 33 TYR CD1 C 5.228 18.024 -1.946 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CD1 . . rr_2k0p 1 1 . 312 . 1 1 33 TYR CD2 C 5.618 16.149 -3.437 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CD2 . . rr_2k0p 1 1 . 313 . 1 1 33 TYR CE1 C 6.389 17.707 -1.333 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CE1 . . rr_2k0p 1 1 . 314 . 1 1 33 TYR CE2 C 6.779 15.861 -2.773 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CE2 . . rr_2k0p 1 1 . 315 . 1 1 33 TYR CG C 4.844 17.259 -3.036 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CG . . rr_2k0p 1 1 . 316 . 1 1 33 TYR CZ C 7.161 16.640 -1.721 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR CZ . . rr_2k0p 1 1 . 317 . 1 1 33 TYR H H 1.818 18.540 -5.496 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR H . . rr_2k0p 1 1 . 318 . 1 1 33 TYR HH H 8.753 15.556 -1.495 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR HH . . rr_2k0p 1 1 . 319 . 1 1 33 TYR N N 2.528 19.203 -5.365 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR N . . rr_2k0p 1 1 . 320 . 1 1 33 TYR O O 6.024 19.310 -5.376 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR O . . rr_2k0p 1 1 . 321 . 1 1 33 TYR OH O 8.387 16.362 -1.122 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 33 TYR OH . . rr_2k0p 1 1 . 322 . 1 1 34 ALA C C 5.880 19.320 -8.448 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA C . . rr_2k0p 1 1 . 323 . 1 1 34 ALA CA C 5.439 18.008 -7.887 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA CA . . rr_2k0p 1 1 . 324 . 1 1 34 ALA CB C 4.680 17.287 -9.004 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA CB . . rr_2k0p 1 1 . 325 . 1 1 34 ALA H H 3.782 17.601 -6.672 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA H . . rr_2k0p 1 1 . 326 . 1 1 34 ALA N N 4.594 18.145 -6.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA N . . rr_2k0p 1 1 . 327 . 1 1 34 ALA O O 7.080 19.531 -8.503 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 34 ALA O . . rr_2k0p 1 1 . 328 . 1 1 35 ASN C C 5.969 22.414 -8.307 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN C . . rr_2k0p 1 1 . 329 . 1 1 35 ASN CA C 5.252 21.505 -9.311 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN CA . . rr_2k0p 1 1 . 330 . 1 1 35 ASN CB C 4.076 22.344 -9.828 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN CB . . rr_2k0p 1 1 . 331 . 1 1 35 ASN CG C 3.700 22.074 -11.291 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN CG . . rr_2k0p 1 1 . 332 . 1 1 35 ASN H H 3.996 19.867 -8.764 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN H . . rr_2k0p 1 1 . 333 . 1 1 35 ASN HD21 H 2.129 21.096 -10.618 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN HD21 . . rr_2k0p 1 1 . 334 . 1 1 35 ASN HD22 H 2.204 21.302 -12.368 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN HD22 . . rr_2k0p 1 1 . 335 . 1 1 35 ASN N N 4.918 20.197 -8.788 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN N . . rr_2k0p 1 1 . 336 . 1 1 35 ASN ND2 N 2.524 21.430 -11.451 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN ND2 . . rr_2k0p 1 1 . 337 . 1 1 35 ASN O O 6.816 23.228 -8.685 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN O . . rr_2k0p 1 1 . 338 . 1 1 35 ASN OD1 O 4.324 22.430 -12.307 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 35 ASN OD1 . . rr_2k0p 1 1 . 339 . 1 1 36 ASP C C 7.776 22.546 -5.794 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP C . . rr_2k0p 1 1 . 340 . 1 1 36 ASP CA C 6.297 22.889 -5.870 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP CA . . rr_2k0p 1 1 . 341 . 1 1 36 ASP CB C 5.709 22.524 -4.505 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP CB . . rr_2k0p 1 1 . 342 . 1 1 36 ASP CG C 4.394 23.200 -4.138 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP CG . . rr_2k0p 1 1 . 343 . 1 1 36 ASP H H 4.927 21.599 -6.826 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP H . . rr_2k0p 1 1 . 344 . 1 1 36 ASP N N 5.664 22.212 -7.026 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP N . . rr_2k0p 1 1 . 345 . 1 1 36 ASP O O 8.611 23.372 -5.400 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP O . . rr_2k0p 1 1 . 346 . 1 1 36 ASP OD1 O 4.072 24.233 -4.689 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP OD1 . . rr_2k0p 1 1 . 347 . 1 1 36 ASP OD2 O 3.658 22.606 -3.348 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 36 ASP OD2 . . rr_2k0p 1 1 . 348 . 1 1 37 ASN C C 10.200 20.906 -7.326 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN C . . rr_2k0p 1 1 . 349 . 1 1 37 ASN CA C 9.472 20.838 -5.995 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN CA . . rr_2k0p 1 1 . 350 . 1 1 37 ASN CB C 9.528 19.415 -5.384 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN CB . . rr_2k0p 1 1 . 351 . 1 1 37 ASN CG C 9.341 19.369 -3.867 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN CG . . rr_2k0p 1 1 . 352 . 1 1 37 ASN H H 7.407 20.648 -6.342 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN H . . rr_2k0p 1 1 . 353 . 1 1 37 ASN HD21 H 7.392 19.328 -4.034 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN HD21 . . rr_2k0p 1 1 . 354 . 1 1 37 ASN HD22 H 7.988 19.563 -2.406 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN HD22 . . rr_2k0p 1 1 . 355 . 1 1 37 ASN N N 8.081 21.322 -6.114 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN N . . rr_2k0p 1 1 . 356 . 1 1 37 ASN ND2 N 8.106 19.423 -3.369 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN ND2 . . rr_2k0p 1 1 . 357 . 1 1 37 ASN O O 11.437 20.917 -7.340 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN O . . rr_2k0p 1 1 . 358 . 1 1 37 ASN OD1 O 10.250 19.385 -3.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 37 ASN OD1 . . rr_2k0p 1 1 . 359 . 1 1 38 GLY C C 9.664 20.065 -10.827 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 38 GLY C . . rr_2k0p 1 1 . 360 . 1 1 38 GLY CA C 10.174 21.086 -9.805 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 38 GLY CA . . rr_2k0p 1 1 . 361 . 1 1 38 GLY H H 8.535 20.967 -8.401 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 38 GLY H . . rr_2k0p 1 1 . 362 . 1 1 38 GLY N N 9.512 20.987 -8.485 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 38 GLY N . . rr_2k0p 1 1 . 363 . 1 1 38 GLY O O 9.621 20.368 -12.022 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 38 GLY O . . rr_2k0p 1 1 . 364 . 1 1 39 VAL C C 7.627 17.775 -11.928 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL C . . rr_2k0p 1 1 . 365 . 1 1 39 VAL CA C 9.076 17.794 -11.395 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL CA . . rr_2k0p 1 1 . 366 . 1 1 39 VAL CB C 9.544 16.386 -10.882 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL CB . . rr_2k0p 1 1 . 367 . 1 1 39 VAL CG1 C 9.462 15.411 -12.091 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL CG1 . . rr_2k0p 1 1 . 368 . 1 1 39 VAL CG2 C 10.876 16.434 -10.175 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL CG2 . . rr_2k0p 1 1 . 369 . 1 1 39 VAL H H 9.005 18.706 -9.460 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL H . . rr_2k0p 1 1 . 370 . 1 1 39 VAL N N 9.244 18.860 -10.398 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL N . . rr_2k0p 1 1 . 371 . 1 1 39 VAL O O 6.723 17.010 -11.545 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 39 VAL O . . rr_2k0p 1 1 . 372 . 1 1 40 ASP C C 6.422 18.010 -14.865 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP C . . rr_2k0p 1 1 . 373 . 1 1 40 ASP CA C 6.229 18.843 -13.609 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP CA . . rr_2k0p 1 1 . 374 . 1 1 40 ASP CB C 5.979 20.317 -13.873 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP CB . . rr_2k0p 1 1 . 375 . 1 1 40 ASP CG C 4.935 20.606 -14.972 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP CG . . rr_2k0p 1 1 . 376 . 1 1 40 ASP H H 8.124 19.398 -12.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP H . . rr_2k0p 1 1 . 377 . 1 1 40 ASP N N 7.407 18.749 -12.776 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP N . . rr_2k0p 1 1 . 378 . 1 1 40 ASP O O 7.459 18.132 -15.538 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP O . . rr_2k0p 1 1 . 379 . 1 1 40 ASP OD1 O 3.764 20.279 -14.684 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP OD1 . . rr_2k0p 1 1 . 380 . 1 1 40 ASP OD2 O 5.290 21.108 -16.078 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 40 ASP OD2 . . rr_2k0p 1 1 . 381 . 1 1 41 GLY C C 4.536 15.226 -16.312 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 41 GLY C . . rr_2k0p 1 1 . 382 . 1 1 41 GLY CA C 5.695 16.157 -16.187 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 41 GLY CA . . rr_2k0p 1 1 . 383 . 1 1 41 GLY H H 4.575 17.127 -14.730 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 41 GLY H . . rr_2k0p 1 1 . 384 . 1 1 41 GLY N N 5.455 17.156 -15.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 41 GLY N . . rr_2k0p 1 1 . 385 . 1 1 41 GLY O O 3.434 15.613 -15.950 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 41 GLY O . . rr_2k0p 1 1 . 386 . 1 1 42 GLU C C 3.390 12.204 -15.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU C . . rr_2k0p 1 1 . 387 . 1 1 42 GLU CA C 3.831 13.016 -17.026 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU CA . . rr_2k0p 1 1 . 388 . 1 1 42 GLU CB C 4.391 12.025 -18.102 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU CB . . rr_2k0p 1 1 . 389 . 1 1 42 GLU CD C 5.830 11.474 -20.027 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU CD . . rr_2k0p 1 1 . 390 . 1 1 42 GLU CG C 5.344 12.542 -19.104 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU CG . . rr_2k0p 1 1 . 391 . 1 1 42 GLU H H 5.718 13.579 -16.286 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU H . . rr_2k0p 1 1 . 392 . 1 1 42 GLU N N 4.868 13.952 -16.600 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU N . . rr_2k0p 1 1 . 393 . 1 1 42 GLU O O 4.249 11.777 -14.978 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU O . . rr_2k0p 1 1 . 394 . 1 1 42 GLU OE1 O 6.121 10.311 -19.602 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU OE1 . . rr_2k0p 1 1 . 395 . 1 1 42 GLU OE2 O 5.870 11.766 -21.255 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 42 GLU OE2 . . rr_2k0p 1 1 . 396 . 1 1 43 TRP C C 1.204 9.797 -14.862 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP C . . rr_2k0p 1 1 . 397 . 1 1 43 TRP CA C 1.489 11.266 -14.568 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CA . . rr_2k0p 1 1 . 398 . 1 1 43 TRP CB C 0.191 11.873 -14.210 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CB . . rr_2k0p 1 1 . 399 . 1 1 43 TRP CD1 C 1.276 13.997 -13.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CD1 . . rr_2k0p 1 1 . 400 . 1 1 43 TRP CD2 C -0.970 14.055 -13.518 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CD2 . . rr_2k0p 1 1 . 401 . 1 1 43 TRP CE2 C -0.502 15.225 -12.982 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CE2 . . rr_2k0p 1 1 . 402 . 1 1 43 TRP CE3 C -2.342 13.793 -13.685 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CE3 . . rr_2k0p 1 1 . 403 . 1 1 43 TRP CG C 0.186 13.267 -13.592 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CG . . rr_2k0p 1 1 . 404 . 1 1 43 TRP CH2 C -2.660 16.077 -12.873 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CH2 . . rr_2k0p 1 1 . 405 . 1 1 43 TRP CZ2 C -1.313 16.284 -12.715 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CZ2 . . rr_2k0p 1 1 . 406 . 1 1 43 TRP CZ3 C -3.178 14.899 -13.371 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP CZ3 . . rr_2k0p 1 1 . 407 . 1 1 43 TRP H H 1.449 11.966 -16.511 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP H . . rr_2k0p 1 1 . 408 . 1 1 43 TRP HE1 H 1.327 15.880 -12.367 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP HE1 . . rr_2k0p 1 1 . 409 . 1 1 43 TRP N N 2.060 11.914 -15.746 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP N . . rr_2k0p 1 1 . 410 . 1 1 43 TRP NE1 N 0.825 15.150 -12.785 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP NE1 . . rr_2k0p 1 1 . 411 . 1 1 43 TRP O O 0.619 9.550 -15.925 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 43 TRP O . . rr_2k0p 1 1 . 412 . 1 1 44 THR C C 0.465 7.200 -12.692 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR C . . rr_2k0p 1 1 . 413 . 1 1 44 THR CA C 1.034 7.551 -14.018 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR CA . . rr_2k0p 1 1 . 414 . 1 1 44 THR CB C 1.973 6.395 -14.508 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR CB . . rr_2k0p 1 1 . 415 . 1 1 44 THR CG2 C 1.863 6.190 -16.018 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR CG2 . . rr_2k0p 1 1 . 416 . 1 1 44 THR H H 2.343 9.102 -13.387 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR H . . rr_2k0p 1 1 . 417 . 1 1 44 THR HG1 H 3.954 6.754 -14.697 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR HG1 . . rr_2k0p 1 1 . 418 . 1 1 44 THR N N 1.622 8.886 -14.015 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR N . . rr_2k0p 1 1 . 419 . 1 1 44 THR O O 0.807 7.800 -11.673 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR O . . rr_2k0p 1 1 . 420 . 1 1 44 THR OG1 O 3.266 6.718 -14.029 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 44 THR OG1 . . rr_2k0p 1 1 . 421 . 1 1 45 TYR C C -1.436 4.325 -11.629 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR C . . rr_2k0p 1 1 . 422 . 1 1 45 TYR CA C -1.110 5.792 -11.418 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CA . . rr_2k0p 1 1 . 423 . 1 1 45 TYR CB C -2.377 6.612 -11.123 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CB . . rr_2k0p 1 1 . 424 . 1 1 45 TYR CD1 C -3.028 6.182 -8.693 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CD1 . . rr_2k0p 1 1 . 425 . 1 1 45 TYR CD2 C -4.649 5.778 -10.456 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CD2 . . rr_2k0p 1 1 . 426 . 1 1 45 TYR CE1 C -3.989 5.821 -7.793 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CE1 . . rr_2k0p 1 1 . 427 . 1 1 45 TYR CE2 C -5.621 5.470 -9.533 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CE2 . . rr_2k0p 1 1 . 428 . 1 1 45 TYR CG C -3.363 6.143 -10.056 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CG . . rr_2k0p 1 1 . 429 . 1 1 45 TYR CZ C -5.258 5.488 -8.151 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR CZ . . rr_2k0p 1 1 . 430 . 1 1 45 TYR H H -0.822 5.870 -13.502 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR H . . rr_2k0p 1 1 . 431 . 1 1 45 TYR HH H -6.861 4.564 -7.667 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR HH . . rr_2k0p 1 1 . 432 . 1 1 45 TYR N N -0.499 6.292 -12.678 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR N . . rr_2k0p 1 1 . 433 . 1 1 45 TYR O O -1.825 3.886 -12.703 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR O . . rr_2k0p 1 1 . 434 . 1 1 45 TYR OH O -6.200 5.099 -7.222 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 45 TYR OH . . rr_2k0p 1 1 . 435 . 1 1 46 ASP C C -2.493 2.123 -8.980 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP C . . rr_2k0p 1 1 . 436 . 1 1 46 ASP CA C -1.740 2.205 -10.312 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP CA . . rr_2k0p 1 1 . 437 . 1 1 46 ASP CB C -0.628 1.123 -10.297 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP CB . . rr_2k0p 1 1 . 438 . 1 1 46 ASP CG C -1.066 -0.324 -10.092 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP CG . . rr_2k0p 1 1 . 439 . 1 1 46 ASP H H -0.727 3.979 -9.817 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP H . . rr_2k0p 1 1 . 440 . 1 1 46 ASP N N -1.254 3.573 -10.536 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP N . . rr_2k0p 1 1 . 441 . 1 1 46 ASP O O -1.988 2.358 -7.893 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP O . . rr_2k0p 1 1 . 442 . 1 1 46 ASP OD1 O -2.261 -0.678 -10.194 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP OD1 . . rr_2k0p 1 1 . 443 . 1 1 46 ASP OD2 O -0.161 -1.152 -9.913 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 46 ASP OD2 . . rr_2k0p 1 1 . 444 . 1 1 47 ASP C C -4.296 0.378 -7.011 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP C . . rr_2k0p 1 1 . 445 . 1 1 47 ASP CA C -4.688 1.338 -8.132 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP CA . . rr_2k0p 1 1 . 446 . 1 1 47 ASP CB C -5.993 0.863 -8.750 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP CB . . rr_2k0p 1 1 . 447 . 1 1 47 ASP CG C -6.968 1.959 -9.155 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP CG . . rr_2k0p 1 1 . 448 . 1 1 47 ASP H H -3.876 1.179 -10.042 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP H . . rr_2k0p 1 1 . 449 . 1 1 47 ASP N N -3.701 1.557 -9.155 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP N . . rr_2k0p 1 1 . 450 . 1 1 47 ASP O O -4.275 0.653 -5.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP O . . rr_2k0p 1 1 . 451 . 1 1 47 ASP OD1 O -7.484 2.606 -8.234 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP OD1 . . rr_2k0p 1 1 . 452 . 1 1 47 ASP OD2 O -7.154 2.196 -10.363 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 47 ASP OD2 . . rr_2k0p 1 1 . 453 . 1 1 48 ALA C C -2.559 -1.778 -5.389 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA C . . rr_2k0p 1 1 . 454 . 1 1 48 ALA CA C -3.663 -1.975 -6.438 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA CA . . rr_2k0p 1 1 . 455 . 1 1 48 ALA CB C -3.342 -3.263 -7.235 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA CB . . rr_2k0p 1 1 . 456 . 1 1 48 ALA H H -3.600 -0.950 -8.323 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA H . . rr_2k0p 1 1 . 457 . 1 1 48 ALA N N -3.872 -0.861 -7.386 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA N . . rr_2k0p 1 1 . 458 . 1 1 48 ALA O O -2.623 -2.310 -4.274 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 48 ALA O . . rr_2k0p 1 1 . 459 . 1 1 49 THR C C -0.499 0.711 -4.372 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR C . . rr_2k0p 1 1 . 460 . 1 1 49 THR CA C -0.422 -0.649 -5.033 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR CA . . rr_2k0p 1 1 . 461 . 1 1 49 THR CB C 0.806 -0.864 -5.953 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR CB . . rr_2k0p 1 1 . 462 . 1 1 49 THR CG2 C 1.289 -2.293 -6.058 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR CG2 . . rr_2k0p 1 1 . 463 . 1 1 49 THR H H -1.601 -0.655 -6.744 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR H . . rr_2k0p 1 1 . 464 . 1 1 49 THR HG1 H 1.145 -0.661 -7.834 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR HG1 . . rr_2k0p 1 1 . 465 . 1 1 49 THR N N -1.574 -1.023 -5.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR N . . rr_2k0p 1 1 . 466 . 1 1 49 THR O O 0.502 1.151 -3.806 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR O . . rr_2k0p 1 1 . 467 . 1 1 49 THR OG1 O 0.424 -0.397 -7.257 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 49 THR OG1 . . rr_2k0p 1 1 . 468 . 1 1 50 LYS C C -0.779 3.748 -4.526 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS C . . rr_2k0p 1 1 . 469 . 1 1 50 LYS CA C -1.827 2.777 -4.024 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS CA . . rr_2k0p 1 1 . 470 . 1 1 50 LYS CB C -1.955 2.790 -2.464 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS CB . . rr_2k0p 1 1 . 471 . 1 1 50 LYS CD C -3.265 2.050 -0.445 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS CD . . rr_2k0p 1 1 . 472 . 1 1 50 LYS CE C -4.590 1.622 0.097 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS CE . . rr_2k0p 1 1 . 473 . 1 1 50 LYS CG C -3.239 2.224 -1.954 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS CG . . rr_2k0p 1 1 . 474 . 1 1 50 LYS H H -2.319 0.992 -5.126 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS H . . rr_2k0p 1 1 . 475 . 1 1 50 LYS HZ1 H -5.271 0.618 1.815 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS HZ1 . . rr_2k0p 1 1 . 476 . 1 1 50 LYS HZ2 H -3.712 0.293 1.292 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS HZ2 . . rr_2k0p 1 1 . 477 . 1 1 50 LYS HZ3 H -4.044 1.801 2.049 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS HZ3 . . rr_2k0p 1 1 . 478 . 1 1 50 LYS N N -1.661 1.380 -4.513 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS N . . rr_2k0p 1 1 . 479 . 1 1 50 LYS NZ N -4.410 1.052 1.426 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS NZ . . rr_2k0p 1 1 . 480 . 1 1 50 LYS O O -0.344 4.636 -3.791 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 50 LYS O . . rr_2k0p 1 1 . 481 . 1 1 51 THR C C 0.632 5.164 -7.420 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR C . . rr_2k0p 1 1 . 482 . 1 1 51 THR CA C 0.856 4.147 -6.271 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR CA . . rr_2k0p 1 1 . 483 . 1 1 51 THR CB C 1.821 3.037 -6.726 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR CB . . rr_2k0p 1 1 . 484 . 1 1 51 THR CG2 C 3.010 3.584 -7.578 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR CG2 . . rr_2k0p 1 1 . 485 . 1 1 51 THR H H -0.960 3.081 -6.401 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR H . . rr_2k0p 1 1 . 486 . 1 1 51 THR HG1 H 1.555 2.021 -5.086 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR HG1 . . rr_2k0p 1 1 . 487 . 1 1 51 THR N N -0.394 3.584 -5.779 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR N . . rr_2k0p 1 1 . 488 . 1 1 51 THR O O 0.035 4.902 -8.473 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR O . . rr_2k0p 1 1 . 489 . 1 1 51 THR OG1 O 2.268 2.478 -5.540 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 51 THR OG1 . . rr_2k0p 1 1 . 490 . 1 1 52 PHE C C 2.629 7.740 -8.550 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE C . . rr_2k0p 1 1 . 491 . 1 1 52 PHE CA C 1.195 7.455 -8.201 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CA . . rr_2k0p 1 1 . 492 . 1 1 52 PHE CB C 0.613 8.753 -7.679 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CB . . rr_2k0p 1 1 . 493 . 1 1 52 PHE CD1 C 0.768 10.485 -9.547 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CD1 . . rr_2k0p 1 1 . 494 . 1 1 52 PHE CD2 C -1.377 9.669 -8.848 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CD2 . . rr_2k0p 1 1 . 495 . 1 1 52 PHE CE1 C 0.153 11.309 -10.488 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CE1 . . rr_2k0p 1 1 . 496 . 1 1 52 PHE CE2 C -1.985 10.464 -9.838 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CE2 . . rr_2k0p 1 1 . 497 . 1 1 52 PHE CG C -0.019 9.670 -8.730 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CG . . rr_2k0p 1 1 . 498 . 1 1 52 PHE CZ C -1.234 11.277 -10.684 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE CZ . . rr_2k0p 1 1 . 499 . 1 1 52 PHE H H 1.702 6.461 -6.367 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE H . . rr_2k0p 1 1 . 500 . 1 1 52 PHE N N 1.194 6.371 -7.200 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE N . . rr_2k0p 1 1 . 501 . 1 1 52 PHE O O 3.397 7.882 -7.622 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 52 PHE O . . rr_2k0p 1 1 . 502 . 1 1 53 THR C C 4.325 9.586 -11.080 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR C . . rr_2k0p 1 1 . 503 . 1 1 53 THR CA C 4.327 8.300 -10.283 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR CA . . rr_2k0p 1 1 . 504 . 1 1 53 THR CB C 5.115 7.211 -11.007 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR CB . . rr_2k0p 1 1 . 505 . 1 1 53 THR CG2 C 6.653 7.384 -10.892 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR CG2 . . rr_2k0p 1 1 . 506 . 1 1 53 THR H H 2.359 7.625 -10.534 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR H . . rr_2k0p 1 1 . 507 . 1 1 53 THR HG1 H 5.040 5.207 -10.777 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR HG1 . . rr_2k0p 1 1 . 508 . 1 1 53 THR N N 3.031 7.816 -9.847 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR N . . rr_2k0p 1 1 . 509 . 1 1 53 THR O O 3.668 9.711 -12.074 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR O . . rr_2k0p 1 1 . 510 . 1 1 53 THR OG1 O 4.769 6.021 -10.347 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 53 THR OG1 . . rr_2k0p 1 1 . 511 . 1 1 54 VAL C C 6.718 11.351 -12.312 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL C . . rr_2k0p 1 1 . 512 . 1 1 54 VAL CA C 5.430 11.646 -11.569 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL CA . . rr_2k0p 1 1 . 513 . 1 1 54 VAL CB C 5.408 13.044 -10.881 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL CB . . rr_2k0p 1 1 . 514 . 1 1 54 VAL CG1 C 5.616 14.202 -11.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL CG1 . . rr_2k0p 1 1 . 515 . 1 1 54 VAL CG2 C 4.134 13.304 -10.146 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL CG2 . . rr_2k0p 1 1 . 516 . 1 1 54 VAL H H 5.512 10.482 -9.744 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL H . . rr_2k0p 1 1 . 517 . 1 1 54 VAL N N 5.210 10.537 -10.674 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL N . . rr_2k0p 1 1 . 518 . 1 1 54 VAL O O 7.797 11.301 -11.743 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 54 VAL O . . rr_2k0p 1 1 . 519 . 1 1 55 THR C C 8.063 11.602 -15.426 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR C . . rr_2k0p 1 1 . 520 . 1 1 55 THR CA C 7.593 10.568 -14.419 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR CA . . rr_2k0p 1 1 . 521 . 1 1 55 THR CB C 6.983 9.336 -15.094 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR CB . . rr_2k0p 1 1 . 522 . 1 1 55 THR CG2 C 7.730 8.759 -16.315 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR CG2 . . rr_2k0p 1 1 . 523 . 1 1 55 THR H H 5.631 11.125 -14.030 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR H . . rr_2k0p 1 1 . 524 . 1 1 55 THR HG1 H 7.657 7.808 -13.951 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR HG1 . . rr_2k0p 1 1 . 525 . 1 1 55 THR N N 6.499 11.076 -13.579 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR N . . rr_2k0p 1 1 . 526 . 1 1 55 THR O O 7.275 12.517 -15.777 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR O . . rr_2k0p 1 1 . 527 . 1 1 55 THR OG1 O 6.863 8.321 -14.115 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 55 THR OG1 . . rr_2k0p 1 1 . 528 . 1 1 56 GLU C C 9.389 12.075 -18.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU C . . rr_2k0p 1 1 . 529 . 1 1 56 GLU CA C 9.854 12.500 -16.803 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU CA . . rr_2k0p 1 1 . 530 . 1 1 56 GLU CB C 11.354 12.676 -16.723 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU CB . . rr_2k0p 1 1 . 531 . 1 1 56 GLU CD C 13.399 13.439 -15.375 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU CD . . rr_2k0p 1 1 . 532 . 1 1 56 GLU CG C 11.898 13.466 -15.506 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU CG . . rr_2k0p 1 1 . 533 . 1 1 56 GLU H H 9.962 11.177 -15.117 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU H . . rr_2k0p 1 1 . 534 . 1 1 56 GLU N N 9.367 11.640 -15.744 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU N . . rr_2k0p 1 1 . 535 . 1 1 56 GLU O O 9.650 10.903 -18.468 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU O . . rr_2k0p 1 1 . 536 . 1 1 56 GLU OXT O 8.792 12.864 -18.912 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU OXT . . rr_2k0p 1 1 . 537 . 1 1 56 GLU OE1 O 13.986 12.379 -15.273 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU OE1 . . rr_2k0p 1 1 . 538 . 1 1 56 GLU OE2 O 14.023 14.481 -15.438 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 56 GLU OE2 . . rr_2k0p 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_2k0p _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 2k0p.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_2k0p 1 1 2k0p.mr . . unknown 2 peak 'Not applicable' 'Not applicable' 0 rr_2k0p 1 1 2k0p.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_2k0p 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_2k0p _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 PROTEIN BINDING 11-FEB-08 2K0P *TITLE DETERMINATION OF A PROTEIN STRUCTURE IN THE SOLID STATE *TITLE 2 FROM NMR CHEMICAL SHIFTS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: GB1; *COMPND 5 SYNONYM: IGG-BINDING PROTEIN G; *COMPND 6 ENGINEERED: YES; *COMPND 7 MUTATION: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. GROUP G; *SOURCE 3 GENE: SPG; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 *KEYWDS SOLID-STATE, CHEMICAL SHIFT RESTRAINTS, GB1, CELL WALL, IGG- *KEYWDS 2 BINDING PROTEIN, PEPTIDOGLYCAN-ANCHOR, SECRETED, PROTEIN *KEYWDS 3 BINDING *EXPDTA SOLID-STATE NMR *NUMMDL 1 *AUTHOR P.ROBUSTELLI, A.CAVALLI, X.SALVATELLA, M.VENDRUSCOLO *REVDAT 1 03-MAR-09 2K0P 0 ; save_