data_Remediated_restraints_file_for_PDB_entry_1nil # This BMRB archive file contains, for PDB entry 1nil: # # - 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_1nil _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1nil' _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 1nil' _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 1nil 'Master copy' rr_1nil stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1nil _Assembly.ID 1 _Assembly.Name 1nil _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 1954.1516 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 'PAK PILIN TRANS' 1 $PAK_PILIN__TRANS A . no . . . . . . rr_1nil 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAK_PILIN__TRANS _Entity.Sf_category entity _Entity.Sf_framecode PAK_PILIN__TRANS _Entity.Entry_ID rr_1nil _Entity.ID 1 _Entity.Name PAK_PILIN__TRANS _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code XKCTSDQDEQFIPKGCSK _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Number_of_monomers 18 _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 1954.1516 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 . ACE . rr_1nil 1 2 . LYS . rr_1nil 1 3 . CYS . rr_1nil 1 4 . THR . rr_1nil 1 5 . SER . rr_1nil 1 6 . ASP . rr_1nil 1 7 . GLN . rr_1nil 1 8 . ASP . rr_1nil 1 9 . GLU . rr_1nil 1 10 . GLN . rr_1nil 1 11 . PHE . rr_1nil 1 12 . ILE . rr_1nil 1 13 . PRO . rr_1nil 1 14 . LYS . rr_1nil 1 15 . GLY . rr_1nil 1 16 . CYS . rr_1nil 1 17 . SER . rr_1nil 1 18 . LYS . rr_1nil 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 . ACE 1 1 rr_1nil 1 . LYS 2 2 rr_1nil 1 . CYS 3 3 rr_1nil 1 . THR 4 4 rr_1nil 1 . SER 5 5 rr_1nil 1 . ASP 6 6 rr_1nil 1 . GLN 7 7 rr_1nil 1 . ASP 8 8 rr_1nil 1 . GLU 9 9 rr_1nil 1 . GLN 10 10 rr_1nil 1 . PHE 11 11 rr_1nil 1 . ILE 12 12 rr_1nil 1 . PRO 13 13 rr_1nil 1 . LYS 14 14 rr_1nil 1 . GLY 15 15 rr_1nil 1 . CYS 16 16 rr_1nil 1 . SER 17 17 rr_1nil 1 . LYS 18 18 rr_1nil 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID rr_1nil _Chem_comp.ID ACE _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.PDB_code ACE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H3 O' _Chem_comp.Formula_weight 43.0451 loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID acetaldehyde name rr_1nil ACE 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_1nil _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_1nil _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_1nil 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_1nil 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 ACE C C -2.510 -4.930 1.600 . . . 1.0 . . . . . . . . . . . . A . 127 ACE C . . . . . . . . . rr_1nil 1 . 1 . 2 . 1 1 1 ACE CH3 C -3.392 -5.319 1.027 . . . 1.0 . . . . . . . . . . . . A . 127 ACE CH3 . . . . . . . . . rr_1nil 1 . 1 . 3 . 1 1 1 ACE H1 H -3.653 -5.575 1.071 . . . 1.0 . . . . . . . . . . . . A . 127 ACE H1 . . . . . . . . . rr_1nil 1 . 1 . 4 . 1 1 1 ACE H2 H -3.462 -5.393 0.590 . . . 1.0 . . . . . . . . . . . . A . 127 ACE H2 . . . . . . . . . rr_1nil 1 . 1 . 5 . 1 1 1 ACE H3 H -3.771 -5.292 0.976 . . . 1.0 . . . . . . . . . . . . A . 127 ACE H3 . . . . . . . . . rr_1nil 1 . 1 . 6 . 1 1 1 ACE O O -2.669 -4.664 2.426 . . . 1.0 . . . . . . . . . . . . A . 127 ACE O . . . . . . . . . rr_1nil 1 . 1 . 7 . 1 1 2 LYS C C -0.376 -3.369 1.199 . . . 1.0 . . . . . . . . . . . . A . 128 LYS C . . . . . . . . . rr_1nil 1 . 1 . 8 . 1 1 2 LYS CA C -0.634 -4.538 1.590 . . . 1.0 . . . . . . . . . . . . A . 128 LYS CA . . . . . . . . . rr_1nil 1 . 1 . 9 . 1 1 2 LYS CB C 0.357 -5.326 1.409 . . . 1.0 . . . . . . . . . . . . A . 128 LYS CB . . . . . . . . . rr_1nil 1 . 1 . 10 . 1 1 2 LYS CD C 1.627 -6.708 0.470 . . . 1.0 . . . . . . . . . . . . A . 128 LYS CD . . . . . . . . . rr_1nil 1 . 1 . 11 . 1 1 2 LYS CE C 2.104 -7.391 -0.118 . . . 1.0 . . . . . . . . . . . . A . 128 LYS CE . . . . . . . . . rr_1nil 1 . 1 . 12 . 1 1 2 LYS CG C 0.758 -5.982 0.723 . . . 1.0 . . . . . . . . . . . . A . 128 LYS CG . . . . . . . . . rr_1nil 1 . 1 . 13 . 1 1 2 LYS H H -1.574 -5.145 0.454 . . . 1.0 . . . . . . . . . . . . A . 128 LYS H . . . . . . . . . rr_1nil 1 . 1 . 14 . 1 1 2 LYS HA H -0.824 -4.542 2.398 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HA . . . . . . . . . rr_1nil 1 . 1 . 15 . 1 1 2 LYS HB2 H 0.772 -5.135 1.498 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HB2 . . . . . . . . . rr_1nil 1 . 1 . 16 . 1 1 2 LYS HB3 H 0.430 -5.643 1.763 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HB3 . . . . . . . . . rr_1nil 1 . 1 . 17 . 1 1 2 LYS HD2 H 1.900 -6.533 0.708 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HD2 . . . . . . . . . rr_1nil 1 . 1 . 18 . 1 1 2 LYS HD3 H 1.655 -6.909 0.500 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HD3 . . . . . . . . . rr_1nil 1 . 1 . 19 . 1 1 2 LYS HE2 H 1.917 -7.359 -0.229 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HE2 . . . . . . . . . rr_1nil 1 . 1 . 20 . 1 1 2 LYS HE3 H 2.137 -7.421 -0.164 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HE3 . . . . . . . . . rr_1nil 1 . 1 . 21 . 1 1 2 LYS HG2 H 0.486 -5.916 0.684 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HG2 . . . . . . . . . rr_1nil 1 . 1 . 22 . 1 1 2 LYS HG3 H 0.668 -5.990 0.428 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HG3 . . . . . . . . . rr_1nil 1 . 1 . 23 . 1 1 2 LYS HZ1 H 3.047 -8.213 -0.609 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HZ1 . . . . . . . . . rr_1nil 1 . 1 . 24 . 1 1 2 LYS HZ2 H 2.736 -8.182 -0.761 . . . 1.0 . . . . . . . . . . . . A . 128 LYS HZ2 . . . . . . . . . rr_1nil 1 . 1 . 25 . 1 1 2 LYS N N -1.586 -4.898 1.141 . . . 1.0 . . . . . . . . . . . . A . 128 LYS N . . . . . . . . . rr_1nil 1 . 1 . 26 . 1 1 2 LYS NZ N 2.778 -8.070 -0.499 . . . 1.0 . . . . . . . . . . . . A . 128 LYS NZ . . . . . . . . . rr_1nil 1 . 1 . 27 . 1 1 2 LYS O O -0.372 -3.135 0.245 . . . 1.0 . . . . . . . . . . . . A . 128 LYS O . . . . . . . . . rr_1nil 1 . 1 . 28 . 1 1 3 CYS C C 1.508 -1.398 1.224 . . . 1.0 . . . . . . . . . . . . A . 129 CYS C . . . . . . . . . rr_1nil 1 . 1 . 29 . 1 1 3 CYS CA C 0.142 -1.481 1.737 . . . 1.0 . . . . . . . . . . . . A . 129 CYS CA . . . . . . . . . rr_1nil 1 . 1 . 30 . 1 1 3 CYS CB C -0.188 -0.782 2.847 . . . 1.0 . . . . . . . . . . . . A . 129 CYS CB . . . . . . . . . rr_1nil 1 . 1 . 31 . 1 1 3 CYS H H -0.138 -2.965 2.718 . . . 1.0 . . . . . . . . . . . . A . 129 CYS H . . . . . . . . . rr_1nil 1 . 1 . 32 . 1 1 3 CYS HA H -0.476 -1.122 1.101 . . . 1.0 . . . . . . . . . . . . A . 129 CYS HA . . . . . . . . . rr_1nil 1 . 1 . 33 . 1 1 3 CYS HB2 H 0.274 -1.114 3.546 . . . 1.0 . . . . . . . . . . . . A . 129 CYS HB2 . . . . . . . . . rr_1nil 1 . 1 . 34 . 1 1 3 CYS HB3 H 0.082 0.033 2.763 . . . 1.0 . . . . . . . . . . . . A . 129 CYS HB3 . . . . . . . . . rr_1nil 1 . 1 . 35 . 1 1 3 CYS N N -0.134 -2.648 1.963 . . . 1.0 . . . . . . . . . . . . A . 129 CYS N . . . . . . . . . rr_1nil 1 . 1 . 36 . 1 1 3 CYS O O 1.720 -1.027 0.238 . . . 1.0 . . . . . . . . . . . . A . 129 CYS O . . . . . . . . . rr_1nil 1 . 1 . 37 . 1 1 3 CYS SG S -1.759 -0.652 3.214 . . . 1.0 . . . . . . . . . . . . A . 129 CYS SG . . . . . . . . . rr_1nil 1 . 1 . 38 . 1 1 4 THR C C 4.109 -3.020 0.988 . . . 1.0 . . . . . . . . . . . . A . 130 THR C . . . . . . . . . rr_1nil 1 . 1 . 39 . 1 1 4 THR CA C 3.750 -1.804 1.446 . . . 1.0 . . . . . . . . . . . . A . 130 THR CA . . . . . . . . . rr_1nil 1 . 1 . 40 . 1 1 4 THR CB C 4.550 -1.422 2.410 . . . 1.0 . . . . . . . . . . . . A . 130 THR CB . . . . . . . . . rr_1nil 1 . 1 . 41 . 1 1 4 THR CG2 C 4.324 -0.794 3.049 . . . 1.0 . . . . . . . . . . . . A . 130 THR CG2 . . . . . . . . . rr_1nil 1 . 1 . 42 . 1 1 4 THR H H 2.069 -2.039 2.667 . . . 1.0 . . . . . . . . . . . . A . 130 THR H . . . . . . . . . rr_1nil 1 . 1 . 43 . 1 1 4 THR HA H 3.930 -1.197 0.710 . . . 1.0 . . . . . . . . . . . . A . 130 THR HA . . . . . . . . . rr_1nil 1 . 1 . 44 . 1 1 4 THR HB H 5.219 -1.162 2.221 . . . 1.0 . . . . . . . . . . . . A . 130 THR HB . . . . . . . . . rr_1nil 1 . 1 . 45 . 1 1 4 THR HG1 H 4.641 -2.138 3.060 . . . 1.0 . . . . . . . . . . . . A . 130 THR HG1 . . . . . . . . . rr_1nil 1 . 1 . 46 . 1 1 4 THR HG21 H 4.309 -0.625 3.350 . . . 1.0 . . . . . . . . . . . . A . 130 THR HG21 . . . . . . . . . rr_1nil 1 . 1 . 47 . 1 1 4 THR HG22 H 4.203 -0.726 3.252 . . . 1.0 . . . . . . . . . . . . A . 130 THR HG22 . . . . . . . . . rr_1nil 1 . 1 . 48 . 1 1 4 THR HG23 H 4.291 -0.528 3.054 . . . 1.0 . . . . . . . . . . . . A . 130 THR HG23 . . . . . . . . . rr_1nil 1 . 1 . 49 . 1 1 4 THR N N 2.414 -1.764 1.875 . . . 1.0 . . . . . . . . . . . . A . 130 THR N . . . . . . . . . rr_1nil 1 . 1 . 50 . 1 1 4 THR O O 4.113 -3.813 1.669 . . . 1.0 . . . . . . . . . . . . A . 130 THR O . . . . . . . . . rr_1nil 1 . 1 . 51 . 1 1 4 THR OG1 O 4.748 -1.953 2.961 . . . 1.0 . . . . . . . . . . . . A . 130 THR OG1 . . . . . . . . . rr_1nil 1 . 1 . 52 . 1 1 5 SER C C 6.133 -4.675 -0.678 . . . 1.0 . . . . . . . . . . . . A . 131 SER C . . . . . . . . . rr_1nil 1 . 1 . 53 . 1 1 5 SER CA C 4.793 -4.256 -0.740 . . . 1.0 . . . . . . . . . . . . A . 131 SER CA . . . . . . . . . rr_1nil 1 . 1 . 54 . 1 1 5 SER CB C 4.411 -4.209 -1.837 . . . 1.0 . . . . . . . . . . . . A . 131 SER CB . . . . . . . . . rr_1nil 1 . 1 . 55 . 1 1 5 SER H H 4.382 -2.419 -0.643 . . . 1.0 . . . . . . . . . . . . A . 131 SER H . . . . . . . . . rr_1nil 1 . 1 . 56 . 1 1 5 SER HA H 4.340 -4.848 -0.381 . . . 1.0 . . . . . . . . . . . . A . 131 SER HA . . . . . . . . . rr_1nil 1 . 1 . 57 . 1 1 5 SER HB2 H 4.387 -4.089 -2.252 . . . 1.0 . . . . . . . . . . . . A . 131 SER HB2 . . . . . . . . . rr_1nil 1 . 1 . 58 . 1 1 5 SER HB3 H 4.248 -4.274 -2.124 . . . 1.0 . . . . . . . . . . . . A . 131 SER HB3 . . . . . . . . . rr_1nil 1 . 1 . 59 . 1 1 5 SER HG H 4.147 -4.272 -2.082 . . . 1.0 . . . . . . . . . . . . A . 131 SER HG . . . . . . . . . rr_1nil 1 . 1 . 60 . 1 1 5 SER N N 4.404 -3.152 -0.174 . . . 1.0 . . . . . . . . . . . . A . 131 SER N . . . . . . . . . rr_1nil 1 . 1 . 61 . 1 1 5 SER O O 6.469 -5.365 -0.085 . . . 1.0 . . . . . . . . . . . . A . 131 SER O . . . . . . . . . rr_1nil 1 . 1 . 62 . 1 1 5 SER OG O 4.261 -4.256 -2.029 . . . 1.0 . . . . . . . . . . . . A . 131 SER OG . . . . . . . . . rr_1nil 1 . 1 . 63 . 1 1 6 ASP C C 8.498 -3.367 -0.528 . . . 1.0 . . . . . . . . . . . . A . 132 ASP C . . . . . . . . . rr_1nil 1 . 1 . 64 . 1 1 6 ASP CA C 8.182 -4.483 -1.141 . . . 1.0 . . . . . . . . . . . . A . 132 ASP CA . . . . . . . . . rr_1nil 1 . 1 . 65 . 1 1 6 ASP CB C 8.835 -4.807 -2.260 . . . 1.0 . . . . . . . . . . . . A . 132 ASP CB . . . . . . . . . rr_1nil 1 . 1 . 66 . 1 1 6 ASP CG C 9.149 -5.461 -2.705 . . . 1.0 . . . . . . . . . . . . A . 132 ASP CG . . . . . . . . . rr_1nil 1 . 1 . 67 . 1 1 6 ASP H H 6.488 -3.683 -1.712 . . . 1.0 . . . . . . . . . . . . A . 132 ASP H . . . . . . . . . rr_1nil 1 . 1 . 68 . 1 1 6 ASP HA H 8.432 -5.276 -0.622 . . . 1.0 . . . . . . . . . . . . A . 132 ASP HA . . . . . . . . . rr_1nil 1 . 1 . 69 . 1 1 6 ASP HB2 H 8.956 -4.672 -2.556 . . . 1.0 . . . . . . . . . . . . A . 132 ASP HB2 . . . . . . . . . rr_1nil 1 . 1 . 70 . 1 1 6 ASP HB3 H 9.013 -4.712 -2.511 . . . 1.0 . . . . . . . . . . . . A . 132 ASP HB3 . . . . . . . . . rr_1nil 1 . 1 . 71 . 1 1 6 ASP HD2 H 9.499 -5.994 -2.764 . . . 1.0 . . . . . . . . . . . . A . 132 ASP HD2 . . . . . . . . . rr_1nil 1 . 1 . 72 . 1 1 6 ASP N N 6.882 -4.247 -1.258 . . . 1.0 . . . . . . . . . . . . A . 132 ASP N . . . . . . . . . rr_1nil 1 . 1 . 73 . 1 1 6 ASP O O 8.683 -3.517 0.384 . . . 1.0 . . . . . . . . . . . . A . 132 ASP O . . . . . . . . . rr_1nil 1 . 1 . 74 . 1 1 6 ASP OD1 O 9.185 -5.689 -2.940 . . . 1.0 . . . . . . . . . . . . A . 132 ASP OD1 . . . . . . . . . rr_1nil 1 . 1 . 75 . 1 1 6 ASP OD2 O 9.379 -5.759 -2.803 . . . 1.0 . . . . . . . . . . . . A . 132 ASP OD2 . . . . . . . . . rr_1nil 1 . 1 . 76 . 1 1 7 GLN C C 8.157 0.062 -1.098 . . . 1.0 . . . . . . . . . . . . A . 133 GLN C . . . . . . . . . rr_1nil 1 . 1 . 77 . 1 1 7 GLN CA C 8.660 -1.104 -0.501 . . . 1.0 . . . . . . . . . . . . A . 133 GLN CA . . . . . . . . . rr_1nil 1 . 1 . 78 . 1 1 7 GLN CB C 9.693 -0.911 -0.322 . . . 1.0 . . . . . . . . . . . . A . 133 GLN CB . . . . . . . . . rr_1nil 1 . 1 . 79 . 1 1 7 GLN CD C 10.886 0.216 0.340 . . . 1.0 . . . . . . . . . . . . A . 133 GLN CD . . . . . . . . . rr_1nil 1 . 1 . 80 . 1 1 7 GLN CG C 9.941 0.023 0.153 . . . 1.0 . . . . . . . . . . . . A . 133 GLN CG . . . . . . . . . rr_1nil 1 . 1 . 81 . 1 1 7 GLN H H 8.361 -2.256 -1.768 . . . 1.0 . . . . . . . . . . . . A . 133 GLN H . . . . . . . . . rr_1nil 1 . 1 . 82 . 1 1 7 GLN HA H 8.323 -1.258 0.177 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HA . . . . . . . . . rr_1nil 1 . 1 . 83 . 1 1 7 GLN HB2 H 9.959 -1.551 -0.001 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HB2 . . . . . . . . . rr_1nil 1 . 1 . 84 . 1 1 7 GLN HB3 H 10.048 -0.870 -0.844 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HB3 . . . . . . . . . rr_1nil 1 . 1 . 85 . 1 1 7 GLN HE21 H 11.227 0.462 0.300 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HE21 . . . . . . . . . rr_1nil 1 . 1 . 86 . 1 1 7 GLN HE22 H 11.530 0.364 0.515 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HE22 . . . . . . . . . rr_1nil 1 . 1 . 87 . 1 1 7 GLN HG2 H 9.725 0.180 0.162 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HG2 . . . . . . . . . rr_1nil 1 . 1 . 88 . 1 1 7 GLN HG3 H 9.607 0.456 0.378 . . . 1.0 . . . . . . . . . . . . A . 133 GLN HG3 . . . . . . . . . rr_1nil 1 . 1 . 89 . 1 1 7 GLN N N 8.534 -2.264 -1.013 . . . 1.0 . . . . . . . . . . . . A . 133 GLN N . . . . . . . . . rr_1nil 1 . 1 . 90 . 1 1 7 GLN NE2 N 11.252 0.362 0.390 . . . 1.0 . . . . . . . . . . . . A . 133 GLN NE2 . . . . . . . . . rr_1nil 1 . 1 . 91 . 1 1 7 GLN O O 8.847 0.648 -1.768 . . . 1.0 . . . . . . . . . . . . A . 133 GLN O . . . . . . . . . rr_1nil 1 . 1 . 92 . 1 1 7 GLN OE1 O 11.294 0.239 0.443 . . . 1.0 . . . . . . . . . . . . A . 133 GLN OE1 . . . . . . . . . rr_1nil 1 . 1 . 93 . 1 1 8 ASP C C 5.777 2.302 -0.280 . . . 1.0 . . . . . . . . . . . . A . 134 ASP C . . . . . . . . . rr_1nil 1 . 1 . 94 . 1 1 8 ASP CA C 6.304 1.442 -1.395 . . . 1.0 . . . . . . . . . . . . A . 134 ASP CA . . . . . . . . . rr_1nil 1 . 1 . 95 . 1 1 8 ASP CB C 5.249 1.027 -2.256 . . . 1.0 . . . . . . . . . . . . A . 134 ASP CB . . . . . . . . . rr_1nil 1 . 1 . 96 . 1 1 8 ASP CG C 5.728 0.474 -3.356 . . . 1.0 . . . . . . . . . . . . A . 134 ASP CG . . . . . . . . . rr_1nil 1 . 1 . 97 . 1 1 8 ASP H H 6.476 -0.213 -0.321 . . . 1.0 . . . . . . . . . . . . A . 134 ASP H . . . . . . . . . rr_1nil 1 . 1 . 98 . 1 1 8 ASP HA H 6.988 1.959 -1.998 . . . 1.0 . . . . . . . . . . . . A . 134 ASP HA . . . . . . . . . rr_1nil 1 . 1 . 99 . 1 1 8 ASP HB2 H 4.696 0.418 -1.806 . . . 1.0 . . . . . . . . . . . . A . 134 ASP HB2 . . . . . . . . . rr_1nil 1 . 1 . 100 . 1 1 8 ASP HB3 H 4.574 1.749 -2.532 . . . 1.0 . . . . . . . . . . . . A . 134 ASP HB3 . . . . . . . . . rr_1nil 1 . 1 . 101 . 1 1 8 ASP HD2 H 5.940 0.398 -4.205 . . . 1.0 . . . . . . . . . . . . A . 134 ASP HD2 . . . . . . . . . rr_1nil 1 . 1 . 102 . 1 1 8 ASP N N 6.941 0.369 -0.860 . . . 1.0 . . . . . . . . . . . . A . 134 ASP N . . . . . . . . . rr_1nil 1 . 1 . 103 . 1 1 8 ASP O O 4.622 2.223 0.122 . . . 1.0 . . . . . . . . . . . . A . 134 ASP O . . . . . . . . . rr_1nil 1 . 1 . 104 . 1 1 8 ASP OD1 O 5.990 0.131 -3.687 . . . 1.0 . . . . . . . . . . . . A . 134 ASP OD1 . . . . . . . . . rr_1nil 1 . 1 . 105 . 1 1 8 ASP OD2 O 5.828 0.412 -3.918 . . . 1.0 . . . . . . . . . . . . A . 134 ASP OD2 . . . . . . . . . rr_1nil 1 . 1 . 106 . 1 1 9 GLU C C 5.441 5.196 0.844 . . . 1.0 . . . . . . . . . . . . A . 135 GLU C . . . . . . . . . rr_1nil 1 . 1 . 107 . 1 1 9 GLU CA C 6.313 4.043 1.293 . . . 1.0 . . . . . . . . . . . . A . 135 GLU CA . . . . . . . . . rr_1nil 1 . 1 . 108 . 1 1 9 GLU CB C 7.599 4.512 1.962 . . . 1.0 . . . . . . . . . . . . A . 135 GLU CB . . . . . . . . . rr_1nil 1 . 1 . 109 . 1 1 9 GLU CD C 9.510 3.797 3.355 . . . 1.0 . . . . . . . . . . . . A . 135 GLU CD . . . . . . . . . rr_1nil 1 . 1 . 110 . 1 1 9 GLU CG C 8.363 3.443 2.680 . . . 1.0 . . . . . . . . . . . . A . 135 GLU CG . . . . . . . . . rr_1nil 1 . 1 . 111 . 1 1 9 GLU H H 7.573 3.129 -0.210 . . . 1.0 . . . . . . . . . . . . A . 135 GLU H . . . . . . . . . rr_1nil 1 . 1 . 112 . 1 1 9 GLU HA H 5.723 3.512 2.027 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HA . . . . . . . . . rr_1nil 1 . 1 . 113 . 1 1 9 GLU HB2 H 8.221 4.973 1.287 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HB2 . . . . . . . . . rr_1nil 1 . 1 . 114 . 1 1 9 GLU HB3 H 7.399 5.268 2.609 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HB3 . . . . . . . . . rr_1nil 1 . 1 . 115 . 1 1 9 GLU HE2 H 9.398 4.158 4.317 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HE2 . . . . . . . . . rr_1nil 1 . 1 . 116 . 1 1 9 GLU HG2 H 8.195 2.929 2.732 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HG2 . . . . . . . . . rr_1nil 1 . 1 . 117 . 1 1 9 GLU HG3 H 8.243 2.829 2.662 . . . 1.0 . . . . . . . . . . . . A . 135 GLU HG3 . . . . . . . . . rr_1nil 1 . 1 . 118 . 1 1 9 GLU N N 6.647 3.146 0.208 . . . 1.0 . . . . . . . . . . . . A . 135 GLU N . . . . . . . . . rr_1nil 1 . 1 . 119 . 1 1 9 GLU O O 4.413 5.421 1.446 . . . 1.0 . . . . . . . . . . . . A . 135 GLU O . . . . . . . . . rr_1nil 1 . 1 . 120 . 1 1 9 GLU OE1 O 10.256 3.777 3.278 . . . 1.0 . . . . . . . . . . . . A . 135 GLU OE1 . . . . . . . . . rr_1nil 1 . 1 . 121 . 1 1 9 GLU OE2 O 9.604 4.133 4.049 . . . 1.0 . . . . . . . . . . . . A . 135 GLU OE2 . . . . . . . . . rr_1nil 1 . 1 . 122 . 1 1 10 GLN C C 3.752 6.424 -1.576 . . . 1.0 . . . . . . . . . . . . A . 136 GLN C . . . . . . . . . rr_1nil 1 . 1 . 123 . 1 1 10 GLN CA C 4.988 6.922 -0.803 . . . 1.0 . . . . . . . . . . . . A . 136 GLN CA . . . . . . . . . rr_1nil 1 . 1 . 124 . 1 1 10 GLN CB C 5.882 7.797 -1.688 . . . 1.0 . . . . . . . . . . . . A . 136 GLN CB . . . . . . . . . rr_1nil 1 . 1 . 125 . 1 1 10 GLN CD C 7.285 9.236 -2.306 . . . 1.0 . . . . . . . . . . . . A . 136 GLN CD . . . . . . . . . rr_1nil 1 . 1 . 126 . 1 1 10 GLN CG C 6.563 8.465 -1.641 . . . 1.0 . . . . . . . . . . . . A . 136 GLN CG . . . . . . . . . rr_1nil 1 . 1 . 127 . 1 1 10 GLN H H 6.687 5.606 -0.631 . . . 1.0 . . . . . . . . . . . . A . 136 GLN H . . . . . . . . . rr_1nil 1 . 1 . 128 . 1 1 10 GLN HA H 4.595 7.532 -0.011 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HA . . . . . . . . . rr_1nil 1 . 1 . 129 . 1 1 10 GLN HB2 H 5.977 7.932 -2.039 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HB2 . . . . . . . . . rr_1nil 1 . 1 . 130 . 1 1 10 GLN HB3 H 5.954 7.877 -2.093 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HB3 . . . . . . . . . rr_1nil 1 . 1 . 131 . 1 1 10 GLN HE21 H 7.985 9.271 -2.503 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HE21 . . . . . . . . . rr_1nil 1 . 1 . 132 . 1 1 10 GLN HE22 H 8.130 9.426 -2.717 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HE22 . . . . . . . . . rr_1nil 1 . 1 . 133 . 1 1 10 GLN HG2 H 6.561 8.476 -1.291 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HG2 . . . . . . . . . rr_1nil 1 . 1 . 134 . 1 1 10 GLN HG3 H 6.531 8.385 -1.431 . . . 1.0 . . . . . . . . . . . . A . 136 GLN HG3 . . . . . . . . . rr_1nil 1 . 1 . 135 . 1 1 10 GLN N N 5.820 5.894 -0.209 . . . 1.0 . . . . . . . . . . . . A . 136 GLN N . . . . . . . . . rr_1nil 1 . 1 . 136 . 1 1 10 GLN NE2 N 7.859 9.320 -2.532 . . . 1.0 . . . . . . . . . . . . A . 136 GLN NE2 . . . . . . . . . rr_1nil 1 . 1 . 137 . 1 1 10 GLN O O 2.846 7.191 -1.772 . . . 1.0 . . . . . . . . . . . . A . 136 GLN O . . . . . . . . . rr_1nil 1 . 1 . 138 . 1 1 10 GLN OE1 O 7.333 9.764 -2.624 . . . 1.0 . . . . . . . . . . . . A . 136 GLN OE1 . . . . . . . . . rr_1nil 1 . 1 . 139 . 1 1 11 PHE C C 1.863 3.573 -1.915 . . . 1.0 . . . . . . . . . . . . A . 137 PHE C . . . . . . . . . rr_1nil 1 . 1 . 140 . 1 1 11 PHE CA C 2.569 4.625 -2.734 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CA . . . . . . . . . rr_1nil 1 . 1 . 141 . 1 1 11 PHE CB C 3.079 4.083 -4.024 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CB . . . . . . . . . rr_1nil 1 . 1 . 142 . 1 1 11 PHE CD1 C 1.535 3.022 -5.172 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CD1 . . . . . . . . . rr_1nil 1 . 1 . 143 . 1 1 11 PHE CD2 C 1.447 3.093 -5.191 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CD2 . . . . . . . . . rr_1nil 1 . 1 . 144 . 1 1 11 PHE CE1 C 0.508 2.385 -5.824 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CE1 . . . . . . . . . rr_1nil 1 . 1 . 145 . 1 1 11 PHE CE2 C 0.420 2.456 -5.842 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CE2 . . . . . . . . . rr_1nil 1 . 1 . 146 . 1 1 11 PHE CG C 2.011 3.383 -4.848 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CG . . . . . . . . . rr_1nil 1 . 1 . 147 . 1 1 11 PHE CZ C -0.049 2.102 -6.157 . . . 1.0 . . . . . . . . . . . . A . 137 PHE CZ . . . . . . . . . rr_1nil 1 . 1 . 148 . 1 1 11 PHE H H 4.463 4.631 -1.674 . . . 1.0 . . . . . . . . . . . . A . 137 PHE H . . . . . . . . . rr_1nil 1 . 1 . 149 . 1 1 11 PHE HA H 1.865 5.380 -2.976 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HA . . . . . . . . . rr_1nil 1 . 1 . 150 . 1 1 11 PHE HB2 H 3.508 4.887 -4.589 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HB2 . . . . . . . . . rr_1nil 1 . 1 . 151 . 1 1 11 PHE HB3 H 3.917 3.442 -3.861 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HB3 . . . . . . . . . rr_1nil 1 . 1 . 152 . 1 1 11 PHE HD1 H 1.939 3.234 -4.894 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HD1 . . . . . . . . . rr_1nil 1 . 1 . 153 . 1 1 11 PHE HD2 H 1.781 3.361 -4.926 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HD2 . . . . . . . . . rr_1nil 1 . 1 . 154 . 1 1 11 PHE HE1 H 0.137 2.109 -6.060 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HE1 . . . . . . . . . rr_1nil 1 . 1 . 155 . 1 1 11 PHE HE2 H -0.020 2.235 -6.091 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HE2 . . . . . . . . . rr_1nil 1 . 1 . 156 . 1 1 11 PHE HZ H -0.851 1.608 -6.654 . . . 1.0 . . . . . . . . . . . . A . 137 PHE HZ . . . . . . . . . rr_1nil 1 . 1 . 157 . 1 1 11 PHE N N 3.699 5.185 -1.999 . . . 1.0 . . . . . . . . . . . . A . 137 PHE N . . . . . . . . . rr_1nil 1 . 1 . 158 . 1 1 11 PHE O O 2.458 2.665 -1.503 . . . 1.0 . . . . . . . . . . . . A . 137 PHE O . . . . . . . . . rr_1nil 1 . 1 . 159 . 1 1 12 ILE C C -1.324 2.237 -2.276 . . . 1.0 . . . . . . . . . . . . A . 138 ILE C . . . . . . . . . rr_1nil 1 . 1 . 160 . 1 1 12 ILE CA C -0.312 2.670 -1.181 . . . 1.0 . . . . . . . . . . . . A . 138 ILE CA . . . . . . . . . rr_1nil 1 . 1 . 161 . 1 1 12 ILE CB C -0.988 3.082 0.125 . . . 1.0 . . . . . . . . . . . . A . 138 ILE CB . . . . . . . . . rr_1nil 1 . 1 . 162 . 1 1 12 ILE CD1 C -3.402 3.949 -0.200 . . . 1.0 . . . . . . . . . . . . A . 138 ILE CD1 . . . . . . . . . rr_1nil 1 . 1 . 163 . 1 1 12 ILE CG1 C -1.936 4.269 0.060 . . . 1.0 . . . . . . . . . . . . A . 138 ILE CG1 . . . . . . . . . rr_1nil 1 . 1 . 164 . 1 1 12 ILE CG2 C 0.084 3.318 1.187 . . . 1.0 . . . . . . . . . . . . A . 138 ILE CG2 . . . . . . . . . rr_1nil 1 . 1 . 165 . 1 1 12 ILE H H 0.192 4.487 -2.154 . . . 1.0 . . . . . . . . . . . . A . 138 ILE H . . . . . . . . . rr_1nil 1 . 1 . 166 . 1 1 12 ILE HA H 0.305 1.823 -0.931 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HA . . . . . . . . . rr_1nil 1 . 1 . 167 . 1 1 12 ILE HB H -1.580 2.241 0.469 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HB . . . . . . . . . rr_1nil 1 . 1 . 168 . 1 1 12 ILE HD11 H -3.806 3.760 -0.074 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HD11 . . . . . . . . . rr_1nil 1 . 1 . 169 . 1 1 12 ILE HD12 H -3.788 3.964 -0.377 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HD12 . . . . . . . . . rr_1nil 1 . 1 . 170 . 1 1 12 ILE HD13 H -3.788 3.884 -0.342 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HD13 . . . . . . . . . rr_1nil 1 . 1 . 171 . 1 1 12 ILE HG12 H -1.752 4.936 0.198 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HG12 . . . . . . . . . rr_1nil 1 . 1 . 172 . 1 1 12 ILE HG13 H -1.746 4.834 0.121 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HG13 . . . . . . . . . rr_1nil 1 . 1 . 173 . 1 1 12 ILE HG21 H 0.492 3.653 1.333 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HG21 . . . . . . . . . rr_1nil 1 . 1 . 174 . 1 1 12 ILE HG22 H 0.404 3.220 1.459 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HG22 . . . . . . . . . rr_1nil 1 . 1 . 175 . 1 1 12 ILE HG23 H 0.209 3.256 1.625 . . . 1.0 . . . . . . . . . . . . A . 138 ILE HG23 . . . . . . . . . rr_1nil 1 . 1 . 176 . 1 1 12 ILE N N 0.564 3.689 -1.755 . . . 1.0 . . . . . . . . . . . . A . 138 ILE N . . . . . . . . . rr_1nil 1 . 1 . 177 . 1 1 12 ILE O O -1.899 3.089 -2.916 . . . 1.0 . . . . . . . . . . . . A . 138 ILE O . . . . . . . . . rr_1nil 1 . 1 . 178 . 1 1 13 PRO C C -4.031 0.664 -3.213 . . . 1.0 . . . . . . . . . . . . A . 139 PRO C . . . . . . . . . rr_1nil 1 . 1 . 179 . 1 1 13 PRO CA C -2.533 0.522 -3.574 . . . 1.0 . . . . . . . . . . . . A . 139 PRO CA . . . . . . . . . rr_1nil 1 . 1 . 180 . 1 1 13 PRO CB C -2.098 -0.897 -3.773 . . . 1.0 . . . . . . . . . . . . A . 139 PRO CB . . . . . . . . . rr_1nil 1 . 1 . 181 . 1 1 13 PRO CD C -0.929 -0.133 -1.874 . . . 1.0 . . . . . . . . . . . . A . 139 PRO CD . . . . . . . . . rr_1nil 1 . 1 . 182 . 1 1 13 PRO CG C -1.591 -1.344 -2.445 . . . 1.0 . . . . . . . . . . . . A . 139 PRO CG . . . . . . . . . rr_1nil 1 . 1 . 183 . 1 1 13 PRO HA H -2.345 1.070 -4.482 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HA . . . . . . . . . rr_1nil 1 . 1 . 184 . 1 1 13 PRO HB2 H -2.713 -1.455 -4.182 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HB2 . . . . . . . . . rr_1nil 1 . 1 . 185 . 1 1 13 PRO HB3 H -1.480 -1.020 -4.455 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HB3 . . . . . . . . . rr_1nil 1 . 1 . 186 . 1 1 13 PRO HD2 H -0.957 -0.098 -0.906 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HD2 . . . . . . . . . rr_1nil 1 . 1 . 187 . 1 1 13 PRO HD3 H 0.048 -0.107 -1.977 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HD3 . . . . . . . . . rr_1nil 1 . 1 . 188 . 1 1 13 PRO HG2 H -1.691 -1.966 -2.093 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HG2 . . . . . . . . . rr_1nil 1 . 1 . 189 . 1 1 13 PRO HG3 H -1.647 -1.860 -2.252 . . . 1.0 . . . . . . . . . . . . A . 139 PRO HG3 . . . . . . . . . rr_1nil 1 . 1 . 190 . 1 1 13 PRO N N -1.592 0.957 -2.535 . . . 1.0 . . . . . . . . . . . . A . 139 PRO N . . . . . . . . . rr_1nil 1 . 1 . 191 . 1 1 13 PRO O O -4.397 0.976 -2.110 . . . 1.0 . . . . . . . . . . . . A . 139 PRO O . . . . . . . . . rr_1nil 1 . 1 . 192 . 1 1 14 LYS C C -6.802 -0.760 -3.224 . . . 1.0 . . . . . . . . . . . . A . 140 LYS C . . . . . . . . . rr_1nil 1 . 1 . 193 . 1 1 14 LYS CA C -6.346 0.456 -4.006 . . . 1.0 . . . . . . . . . . . . A . 140 LYS CA . . . . . . . . . rr_1nil 1 . 1 . 194 . 1 1 14 LYS CB C -7.000 0.545 -5.369 . . . 1.0 . . . . . . . . . . . . A . 140 LYS CB . . . . . . . . . rr_1nil 1 . 1 . 195 . 1 1 14 LYS CD C -8.577 1.104 -6.746 . . . 1.0 . . . . . . . . . . . . A . 140 LYS CD . . . . . . . . . rr_1nil 1 . 1 . 196 . 1 1 14 LYS CE C -9.710 1.468 -6.881 . . . 1.0 . . . . . . . . . . . . A . 140 LYS CE . . . . . . . . . rr_1nil 1 . 1 . 197 . 1 1 14 LYS CG C -7.935 1.056 -5.584 . . . 1.0 . . . . . . . . . . . . A . 140 LYS CG . . . . . . . . . rr_1nil 1 . 1 . 198 . 1 1 14 LYS H H -4.462 0.109 -5.022 . . . 1.0 . . . . . . . . . . . . A . 140 LYS H . . . . . . . . . rr_1nil 1 . 1 . 199 . 1 1 14 LYS HA H -6.606 1.358 -3.466 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HA . . . . . . . . . rr_1nil 1 . 1 . 200 . 1 1 14 LYS HB2 H -6.825 0.461 -5.916 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HB2 . . . . . . . . . rr_1nil 1 . 1 . 201 . 1 1 14 LYS HB3 H -6.968 0.323 -5.755 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HB3 . . . . . . . . . rr_1nil 1 . 1 . 202 . 1 1 14 LYS HD2 H -8.419 1.076 -7.172 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HD2 . . . . . . . . . rr_1nil 1 . 1 . 203 . 1 1 14 LYS HD3 H -8.343 0.889 -7.133 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HD3 . . . . . . . . . rr_1nil 1 . 1 . 204 . 1 1 14 LYS HE2 H -9.971 1.534 -6.587 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HE2 . . . . . . . . . rr_1nil 1 . 1 . 205 . 1 1 14 LYS HE3 H -9.984 1.645 -6.805 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HE3 . . . . . . . . . rr_1nil 1 . 1 . 206 . 1 1 14 LYS HG2 H -8.007 0.982 -5.165 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HG2 . . . . . . . . . rr_1nil 1 . 1 . 207 . 1 1 14 LYS HG3 H -8.085 1.500 -5.269 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HG3 . . . . . . . . . rr_1nil 1 . 1 . 208 . 1 1 14 LYS HZ1 H -10.409 1.558 -7.711 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HZ1 . . . . . . . . . rr_1nil 1 . 1 . 209 . 1 1 14 LYS HZ2 H -10.173 1.393 -7.658 . . . 1.0 . . . . . . . . . . . . A . 140 LYS HZ2 . . . . . . . . . rr_1nil 1 . 1 . 210 . 1 1 14 LYS N N -4.890 0.411 -4.176 . . . 1.0 . . . . . . . . . . . . A . 140 LYS N . . . . . . . . . rr_1nil 1 . 1 . 211 . 1 1 14 LYS NZ N -10.158 1.520 -7.504 . . . 1.0 . . . . . . . . . . . . A . 140 LYS NZ . . . . . . . . . rr_1nil 1 . 1 . 212 . 1 1 14 LYS O O -6.779 -1.850 -3.712 . . . 1.0 . . . . . . . . . . . . A . 140 LYS O . . . . . . . . . rr_1nil 1 . 1 . 213 . 1 1 15 GLY C C -6.684 -1.624 0.200 . . . 1.0 . . . . . . . . . . . . A . 141 GLY C . . . . . . . . . rr_1nil 1 . 1 . 214 . 1 1 15 GLY CA C -7.522 -1.533 -1.028 . . . 1.0 . . . . . . . . . . . . A . 141 GLY CA . . . . . . . . . rr_1nil 1 . 1 . 215 . 1 1 15 GLY H H -7.025 0.428 -1.735 . . . 1.0 . . . . . . . . . . . . A . 141 GLY H . . . . . . . . . rr_1nil 1 . 1 . 216 . 1 1 15 GLY HA2 H -8.523 -1.362 -0.690 . . . 1.0 . . . . . . . . . . . . A . 141 GLY HA2 . . . . . . . . . rr_1nil 1 . 1 . 217 . 1 1 15 GLY HA3 H -7.540 -2.481 -1.477 . . . 1.0 . . . . . . . . . . . . A . 141 GLY HA3 . . . . . . . . . rr_1nil 1 . 1 . 218 . 1 1 15 GLY N N -7.190 -0.515 -1.995 . . . 1.0 . . . . . . . . . . . . A . 141 GLY N . . . . . . . . . rr_1nil 1 . 1 . 219 . 1 1 15 GLY O O -6.957 -2.446 0.978 . . . 1.0 . . . . . . . . . . . . A . 141 GLY O . . . . . . . . . rr_1nil 1 . 1 . 220 . 1 1 16 CYS C C -5.599 -0.179 2.698 . . . 1.0 . . . . . . . . . . . . A . 142 CYS C . . . . . . . . . rr_1nil 1 . 1 . 221 . 1 1 16 CYS CA C -4.920 -0.767 1.584 . . . 1.0 . . . . . . . . . . . . A . 142 CYS CA . . . . . . . . . rr_1nil 1 . 1 . 222 . 1 1 16 CYS CB C -3.666 -0.162 1.310 . . . 1.0 . . . . . . . . . . . . A . 142 CYS CB . . . . . . . . . rr_1nil 1 . 1 . 223 . 1 1 16 CYS H H -5.561 -0.190 -0.346 . . . 1.0 . . . . . . . . . . . . A . 142 CYS H . . . . . . . . . rr_1nil 1 . 1 . 224 . 1 1 16 CYS HA H -4.717 -1.682 1.864 . . . 1.0 . . . . . . . . . . . . A . 142 CYS HA . . . . . . . . . rr_1nil 1 . 1 . 225 . 1 1 16 CYS HB2 H -3.193 -0.557 0.568 . . . 1.0 . . . . . . . . . . . . A . 142 CYS HB2 . . . . . . . . . rr_1nil 1 . 1 . 226 . 1 1 16 CYS HB3 H -3.751 0.674 0.970 . . . 1.0 . . . . . . . . . . . . A . 142 CYS HB3 . . . . . . . . . rr_1nil 1 . 1 . 227 . 1 1 16 CYS N N -5.705 -0.807 0.400 . . . 1.0 . . . . . . . . . . . . A . 142 CYS N . . . . . . . . . rr_1nil 1 . 1 . 228 . 1 1 16 CYS O O -5.929 -0.777 3.585 . . . 1.0 . . . . . . . . . . . . A . 142 CYS O . . . . . . . . . rr_1nil 1 . 1 . 229 . 1 1 16 CYS SG S -2.769 -0.132 2.713 . . . 1.0 . . . . . . . . . . . . A . 142 CYS SG . . . . . . . . . rr_1nil 1 . 1 . 230 . 1 1 17 SER C C -7.679 1.842 2.968 . . . 1.0 . . . . . . . . . . . . A . 143 SER C . . . . . . . . . rr_1nil 1 . 1 . 231 . 1 1 17 SER CA C -6.539 1.614 3.568 . . . 1.0 . . . . . . . . . . . . A . 143 SER CA . . . . . . . . . rr_1nil 1 . 1 . 232 . 1 1 17 SER CB C -5.922 2.682 4.045 . . . 1.0 . . . . . . . . . . . . A . 143 SER CB . . . . . . . . . rr_1nil 1 . 1 . 233 . 1 1 17 SER H H -5.500 1.317 1.825 . . . 1.0 . . . . . . . . . . . . A . 143 SER H . . . . . . . . . rr_1nil 1 . 1 . 234 . 1 1 17 SER HA H -6.695 1.143 4.379 . . . 1.0 . . . . . . . . . . . . A . 143 SER HA . . . . . . . . . rr_1nil 1 . 1 . 235 . 1 1 17 SER HB2 H -5.971 2.836 4.362 . . . 1.0 . . . . . . . . . . . . A . 143 SER HB2 . . . . . . . . . rr_1nil 1 . 1 . 236 . 1 1 17 SER HB3 H -5.631 3.004 4.083 . . . 1.0 . . . . . . . . . . . . A . 143 SER HB3 . . . . . . . . . rr_1nil 1 . 1 . 237 . 1 1 17 SER HG H -5.503 3.267 4.072 . . . 1.0 . . . . . . . . . . . . A . 143 SER HG . . . . . . . . . rr_1nil 1 . 1 . 238 . 1 1 17 SER N N -5.818 0.964 2.632 . . . 1.0 . . . . . . . . . . . . A . 143 SER N . . . . . . . . . rr_1nil 1 . 1 . 239 . 1 1 17 SER O O -7.821 2.644 2.387 . . . 1.0 . . . . . . . . . . . . A . 143 SER O . . . . . . . . . rr_1nil 1 . 1 . 240 . 1 1 17 SER OG O -5.631 3.115 4.097 . . . 1.0 . . . . . . . . . . . . A . 143 SER OG . . . . . . . . . rr_1nil 1 . 1 . 241 . 1 1 18 LYS C C -10.438 1.059 3.283 . . . 1.0 . . . . . . . . . . . . A . 144 LYS C . . . . . . . . . rr_1nil 1 . 1 . 242 . 1 1 18 LYS CA C -9.591 1.162 2.538 . . . 1.0 . . . . . . . . . . . . A . 144 LYS CA . . . . . . . . . rr_1nil 1 . 1 . 243 . 1 1 18 LYS CB C -9.673 0.441 1.673 . . . 1.0 . . . . . . . . . . . . A . 144 LYS CB . . . . . . . . . rr_1nil 1 . 1 . 244 . 1 1 18 LYS CD C -9.987 -0.318 0.132 . . . 1.0 . . . . . . . . . . . . A . 144 LYS CD . . . . . . . . . rr_1nil 1 . 1 . 245 . 1 1 18 LYS CE C -10.260 -0.523 -0.840 . . . 1.0 . . . . . . . . . . . . A . 144 LYS CE . . . . . . . . . rr_1nil 1 . 1 . 246 . 1 1 18 LYS CG C -9.937 0.249 0.723 . . . 1.0 . . . . . . . . . . . . A . 144 LYS CG . . . . . . . . . rr_1nil 1 . 1 . 247 . 1 1 18 LYS H H -8.242 0.465 3.586 . . . 1.0 . . . . . . . . . . . . A . 144 LYS H . . . . . . . . . rr_1nil 1 . 1 . 248 . 1 1 18 LYS HXT H -10.893 1.149 3.463 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HXT . . . . . . . . . rr_1nil 1 . 1 . 249 . 1 1 18 LYS HA H -9.757 1.827 2.219 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HA . . . . . . . . . rr_1nil 1 . 1 . 250 . 1 1 18 LYS HB2 H -9.536 0.311 1.561 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HB2 . . . . . . . . . rr_1nil 1 . 1 . 251 . 1 1 18 LYS HB3 H -9.669 0.163 1.830 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HB3 . . . . . . . . . rr_1nil 1 . 1 . 252 . 1 1 18 LYS HD2 H -9.747 -0.456 0.145 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HD2 . . . . . . . . . rr_1nil 1 . 1 . 253 . 1 1 18 LYS HD3 H -10.049 -0.459 0.418 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HD3 . . . . . . . . . rr_1nil 1 . 1 . 254 . 1 1 18 LYS HE2 H -10.260 -0.337 -0.883 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HE2 . . . . . . . . . rr_1nil 1 . 1 . 255 . 1 1 18 LYS HE3 H -10.342 -0.454 -1.269 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HE3 . . . . . . . . . rr_1nil 1 . 1 . 256 . 1 1 18 LYS HG2 H -10.052 0.351 0.605 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HG2 . . . . . . . . . rr_1nil 1 . 1 . 257 . 1 1 18 LYS HG3 H -9.989 0.437 0.550 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HG3 . . . . . . . . . rr_1nil 1 . 1 . 258 . 1 1 18 LYS HZ1 H -10.521 -1.296 -1.192 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HZ1 . . . . . . . . . rr_1nil 1 . 1 . 259 . 1 1 18 LYS HZ2 H -10.183 -1.168 -1.314 . . . 1.0 . . . . . . . . . . . . A . 144 LYS HZ2 . . . . . . . . . rr_1nil 1 . 1 . 260 . 1 1 18 LYS N N -8.480 1.104 3.102 . . . 1.0 . . . . . . . . . . . . A . 144 LYS N . . . . . . . . . rr_1nil 1 . 1 . 261 . 1 1 18 LYS NZ N -10.422 -1.053 -1.208 . . . 1.0 . . . . . . . . . . . . A . 144 LYS NZ . . . . . . . . . rr_1nil 1 . 1 . 262 . 1 1 18 LYS O O -10.712 0.765 3.642 . . . 1.0 . . . . . . . . . . . . A . 144 LYS O . . . . . . . . . rr_1nil 1 . 1 . 263 . 1 1 18 LYS OXT O -10.852 1.340 3.500 . . . 1.0 . . . . . . . . . . . . A . 144 LYS OXT . . . . . . . . . rr_1nil 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_1nil _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 1nil.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1nil 1 1 1nil.mr . . DISCOVER 2 stereochemistry chirality 'Not applicable' 0 rr_1nil 1 1 1nil.mr . . DISCOVER 3 distance 'hydrogen bond' simple 4 rr_1nil 1 1 1nil.mr . . DISCOVER 4 distance NOE simple 169 rr_1nil 1 1 1nil.mr . . XPLOR/CNS 5 'dihedral angle' 'Not applicable' 'Not applicable' 0 rr_1nil 1 1 1nil.mr . . 'MR format' 6 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1nil 1 stop_ save_ save_Discover_distance_constraints_4 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode Discover_distance_constraints_4 _Gen_dist_constraint_list.Entry_ID rr_1nil _Gen_dist_constraint_list.ID 2 _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 4 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . rr_1nil 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 11 11 PHE QD H . . . 1 1 11 11 PHE HB3 H . . . . . 2.7 -1.0 4.7 . . . . . A . 137 PHE QD . . A . 137 PHE HB3 . 1 . 137 PHE HD* . . . 1 . 137 PHE HBS . . rr_1nil 1 2 1 . . 1 1 12 12 ILE H H . . . 1 1 13 13 PRO HD3 H . . . . . 5.0 2.3 5.0 . . . . . A . 138 ILE H . . A . 139 PRO HD3 . 1 . 138 ILE HN . . . 1 . 139 PRO HDR . . rr_1nil 1 3 1 . . 1 1 12 12 ILE H H . . . 1 1 13 13 PRO HD2 H . . . . . 5.0 2.3 5.0 . . . . . A . 138 ILE H . . A . 139 PRO HD2 . 1 . 138 ILE HN . . . 1 . 139 PRO HDS . . rr_1nil 1 4 1 . . 1 1 11 11 PHE H H . . . 1 1 11 11 PHE HB2 H . . . . . 2.7 -1.0 3.6 . . . . . A . 137 PHE H . . A . 137 PHE HB2 . 1 . 137 PHE HN . . . 1 . 137 PHE HBR . . rr_1nil 1 5 1 . . 1 1 11 11 PHE HB3 H . . . 1 1 11 11 PHE H H . . . . . 2.7 -1.0 3.0 . . . . . A . 137 PHE HB3 . . A . 137 PHE H . 1 . 137 PHE HBS . . . 1 . 137 PHE HN . . rr_1nil 1 6 1 OR . 1 1 11 11 PHE H H . . . 1 1 9 9 GLU HG2 H . . . . . 5.0 2.3 6.0 . . . . . A . 137 PHE H . . A . 135 GLU HG2 . 1 . 137 PHE HN . . . 1 . 135 GLU HG* . . rr_1nil 1 6 2 OR . 1 1 11 11 PHE H H . . . 1 1 9 9 GLU HG3 H . . . . . 5.0 2.3 6.0 . . . . . A . 137 PHE H . . A . 135 GLU HG3 . 1 . 137 PHE HN . . . 1 . 135 GLU HG* . . rr_1nil 1 7 1 . . 1 1 11 11 PHE H H . . . 1 1 9 9 GLU HB3 H . . . . . 3.3 -1.0 5.5 . . . . . A . 137 PHE H . . A . 135 GLU HB3 . 1 . 137 PHE HN . . . 1 . 135 GLU HBS . . rr_1nil 1 8 1 . . 1 1 12 12 ILE H H . . . 1 1 12 12 ILE HB H . . . . . 2.7 -1.0 3.8 . . . . . A . 138 ILE H . . A . 138 ILE HB . 1 . 138 ILE HN . . . 1 . 138 ILE HB . . rr_1nil 1 9 1 . . 1 1 12 12 ILE H H . . . 1 1 12 12 ILE HG12 H . . . . . 2.7 -1.0 4.0 . . . . . A . 138 ILE H . . A . 138 ILE HG12 . 1 . 138 ILE HN . . . 1 . 138 ILE HG11 . . rr_1nil 1 10 1 . . 1 1 12 12 ILE H H . . . 1 1 12 12 ILE HG13 H . . . . . 3.3 -1.0 4.0 . . . . . A . 138 ILE H . . A . 138 ILE HG13 . 1 . 138 ILE HN . . . 1 . 138 ILE HG12 . . rr_1nil 1 11 1 . . 1 1 12 12 ILE H H . . . 1 1 12 12 ILE MD H . . . . . 3.3 -1.0 4.8 . . . . . A . 138 ILE H . . A . 138 ILE MD . 1 . 138 ILE HN . . . 1 . 138 ILE HD1* . . rr_1nil 1 12 1 . . 1 1 16 16 CYS H H . . . 1 1 16 16 CYS HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 142 CYS H . . A . 142 CYS HA . 1 . 142 CYS HN . . . 1 . 142 CYS HA . . rr_1nil 1 13 1 . . 1 1 16 16 CYS H H . . . 1 1 14 14 LYS HA H . . . . . 5.0 2.3 5.0 . . . . . A . 142 CYS H . . A . 140 LYS HA . 1 . 142 CYS HN . . . 1 . 140 LYS HA . . rr_1nil 1 14 1 . . 1 1 11 11 PHE H H . . . 1 1 9 9 GLU HA H . . . . . 3.3 -1.0 4.5 . . . . . A . 137 PHE H . . A . 135 GLU HA . 1 . 137 PHE HN . . . 1 . 135 GLU HA . . rr_1nil 1 15 1 . . 1 1 16 16 CYS H H . . . 1 1 15 15 GLY HA3 H . . . . . 2.7 -1.0 3.3 . . . . . A . 142 CYS H . . A . 141 GLY HA3 . 1 . 142 CYS HN . . . 1 . 141 GLY HAS . . rr_1nil 1 16 1 . . 1 1 16 16 CYS H H . . . 1 1 15 15 GLY HA2 H . . . . . 2.7 -1.0 3.3 . . . . . A . 142 CYS H . . A . 141 GLY HA2 . 1 . 142 CYS HN . . . 1 . 141 GLY HAR . . rr_1nil 1 17 1 . . 1 1 16 16 CYS H H . . . 1 1 16 16 CYS HB2 H . . . . . 2.7 -1.0 2.8 . . . . . A . 142 CYS H . . A . 142 CYS HB2 . 1 . 142 CYS HN . . . 1 . 142 CYS HBS . . rr_1nil 1 18 1 . . 1 1 16 16 CYS H H . . . 1 1 16 16 CYS HB3 H . . . . . 2.7 -1.0 2.8 . . . . . A . 142 CYS H . . A . 142 CYS HB3 . 1 . 142 CYS HN . . . 1 . 142 CYS HBR . . rr_1nil 1 19 1 . . 1 1 16 16 CYS H H . . . 1 1 13 13 PRO HG2 H . . . . . 5.0 2.3 5.0 . . . . . A . 142 CYS H . . A . 139 PRO HG2 . 1 . 142 CYS HN . . . 1 . 139 PRO HG1 . . rr_1nil 1 20 1 . . 1 1 16 16 CYS H H . . . 1 1 13 13 PRO HB3 H . . . . . 5.0 2.3 6.0 . . . . . A . 142 CYS H . . A . 139 PRO HB3 . 1 . 142 CYS HN . . . 1 . 139 PRO HBS . . rr_1nil 1 21 1 . . 1 1 12 12 ILE HB H . . . 1 1 16 16 CYS H H . . . . . 5.0 2.3 5.0 . . . . . A . 138 ILE HB . . A . 142 CYS H . 1 . 138 ILE HB . . . 1 . 142 CYS HN . . rr_1nil 1 22 1 . . 1 1 12 12 ILE MD H . . . 1 1 16 16 CYS H H . . . . . 5.0 2.3 6.5 . . . . . A . 138 ILE MD . . A . 142 CYS H . 1 . 138 ILE HD1* . . . 1 . 142 CYS HN . . rr_1nil 1 23 1 . . 1 1 18 18 LYS H H . . . 1 1 17 17 SER HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 144 LYS H . . A . 143 SER HA . 1 . 144 LYS HN . . . 1 . 143 SER HA . . rr_1nil 1 24 1 . . 1 1 18 18 LYS H H . . . 1 1 18 18 LYS HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 144 LYS H . . A . 144 LYS HA . 1 . 144 LYS HN . . . 1 . 144 LYS HA . . rr_1nil 1 25 1 OR . 1 1 18 18 LYS H H . . . 1 1 17 17 SER HB2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS H . . A . 143 SER HB2 . 1 . 144 LYS HN . . . 1 . 143 SER HB* . . rr_1nil 1 25 2 OR . 1 1 18 18 LYS H H . . . 1 1 17 17 SER HB3 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS H . . A . 143 SER HB3 . 1 . 144 LYS HN . . . 1 . 143 SER HB* . . rr_1nil 1 26 1 OR . 1 1 18 18 LYS H H . . . 1 1 18 18 LYS HG2 H . . . . . 3.3 -1.0 4.8 . . . . . A . 144 LYS H . . A . 144 LYS HG2 . 1 . 144 LYS HN . . . 1 . 144 LYS HG* . . rr_1nil 1 26 2 OR . 1 1 18 18 LYS H H . . . 1 1 18 18 LYS HG3 H . . . . . 3.3 -1.0 4.8 . . . . . A . 144 LYS H . . A . 144 LYS HG3 . 1 . 144 LYS HN . . . 1 . 144 LYS HG* . . rr_1nil 1 27 1 . . 1 1 4 4 THR H H . . . 1 1 3 3 CYS HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 130 THR H . . A . 129 CYS HA . 1 . 130 THR HN . . . 1 . 129 CYS HA . . rr_1nil 1 28 1 . . 1 1 4 4 THR H H . . . 1 1 4 4 THR HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 130 THR H . . A . 130 THR HA . 1 . 130 THR HN . . . 1 . 130 THR HA . . rr_1nil 1 29 1 . . 1 1 4 4 THR H H . . . 1 1 4 4 THR HB H . . . . . 3.3 -1.0 4.0 . . . . . A . 130 THR H . . A . 130 THR HB . 1 . 130 THR HN . . . 1 . 130 THR HB . . rr_1nil 1 30 1 . . 1 1 4 4 THR H H . . . 1 1 3 3 CYS HB2 H . . . . . 3.3 -1.0 3.3 . . . . . A . 130 THR H . . A . 129 CYS HB2 . 1 . 130 THR HN . . . 1 . 129 CYS HBS . . rr_1nil 1 31 1 . . 1 1 4 4 THR H H . . . 1 1 3 3 CYS HB3 H . . . . . 3.3 -1.0 3.3 . . . . . A . 130 THR H . . A . 129 CYS HB3 . 1 . 130 THR HN . . . 1 . 129 CYS HBR . . rr_1nil 1 32 1 . . 1 1 4 4 THR H H . . . 1 1 4 4 THR MG H . . . . . 3.3 -1.0 4.8 . . . . . A . 130 THR H . . A . 130 THR MG . 1 . 130 THR HN . . . 1 . 130 THR HG2* . . rr_1nil 1 33 1 . . 1 1 7 7 GLN H H . . . 1 1 6 6 ASP HA H . . . . . 5.0 -2.3 5.0 . . . . . A . 133 GLN H . . A . 132 ASP HA . 1 . 133 GLN HN . . . 1 . 132 ASP HA . . rr_1nil 1 34 1 . . 1 1 7 7 GLN H H . . . 1 1 7 7 GLN HA H . . . . . 2.7 2.7 3.3 . . . . . A . 133 GLN H . . A . 133 GLN HA . 1 . 133 GLN HN . . . 1 . 133 GLN HA . . rr_1nil 1 35 1 OR . 1 1 7 7 GLN H H . . . 1 1 6 6 ASP HB2 H . . . . . 2.7 -1.0 3.7 . . . . . A . 133 GLN H . . A . 132 ASP HB2 . 1 . 133 GLN HN . . . 1 . 132 ASP HB* . . rr_1nil 1 35 2 OR . 1 1 7 7 GLN H H . . . 1 1 6 6 ASP HB3 H . . . . . 2.7 -1.0 3.7 . . . . . A . 133 GLN H . . A . 132 ASP HB3 . 1 . 133 GLN HN . . . 1 . 132 ASP HB* . . rr_1nil 1 36 1 OR . 1 1 7 7 GLN H H . . . 1 1 7 7 GLN HG2 H . . . . . 2.7 -1.0 4.5 . . . . . A . 133 GLN H . . A . 133 GLN HG2 . 1 . 133 GLN HN . . . 1 . 133 GLN HG* . . rr_1nil 1 36 2 OR . 1 1 7 7 GLN H H . . . 1 1 7 7 GLN HG3 H . . . . . 2.7 -1.0 4.5 . . . . . A . 133 GLN H . . A . 133 GLN HG3 . 1 . 133 GLN HN . . . 1 . 133 GLN HG* . . rr_1nil 1 37 1 . . 1 1 7 7 GLN H H . . . 1 1 7 7 GLN HB3 H . . . . . 2.7 -1.0 3.3 . . . . . A . 133 GLN H . . A . 133 GLN HB3 . 1 . 133 GLN HN . . . 1 . 133 GLN HBS . . rr_1nil 1 38 1 . . 1 1 7 7 GLN H H . . . 1 1 7 7 GLN HB2 H . . . . . 2.7 -1.0 3.5 . . . . . A . 133 GLN H . . A . 133 GLN HB2 . 1 . 133 GLN HN . . . 1 . 133 GLN HBR . . rr_1nil 1 39 1 . . 1 1 8 8 ASP H H . . . 1 1 8 8 ASP HA H . . . . . 2.7 2.7 3.3 . . . . . A . 134 ASP H . . A . 134 ASP HA . 1 . 134 ASP HN . . . 1 . 134 ASP HA . . rr_1nil 1 40 1 . . 1 1 7 7 GLN HA H . . . 1 1 8 8 ASP H H . . . . . 2.7 -1.0 2.7 . . . . . A . 133 GLN HA . . A . 134 ASP H . 1 . 133 GLN HA . . . 1 . 134 ASP HN . . rr_1nil 1 41 1 . . 1 1 8 8 ASP H H . . . 1 1 8 8 ASP HB2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 134 ASP H . . A . 134 ASP HB2 . 1 . 134 ASP HN . . . 1 . 134 ASP HBS . . rr_1nil 1 42 1 . . 1 1 8 8 ASP H H . . . 1 1 8 8 ASP HB3 H . . . . . 2.7 -1.0 3.9 . . . . . A . 134 ASP H . . A . 134 ASP HB3 . 1 . 134 ASP HN . . . 1 . 134 ASP HBR . . rr_1nil 1 43 1 . . 1 1 9 9 GLU HA H . . . 1 1 9 9 GLU H H . . . . . 2.7 2.7 3.3 . . . . . A . 135 GLU HA . . A . 135 GLU H . 1 . 135 GLU HA . . . 1 . 135 GLU HN . . rr_1nil 1 44 1 . . 1 1 8 8 ASP HA H . . . 1 1 9 9 GLU H H . . . . . 2.7 -1.0 2.7 . . . . . A . 134 ASP HA . . A . 135 GLU H . 1 . 134 ASP HA . . . 1 . 135 GLU HN . . rr_1nil 1 45 1 OR . 1 1 9 9 GLU H H . . . 1 1 9 9 GLU HG2 H . . . . . 2.7 -1.0 4.5 . . . . . A . 135 GLU H . . A . 135 GLU HG2 . 1 . 135 GLU HN . . . 1 . 135 GLU HG* . . rr_1nil 1 45 2 OR . 1 1 9 9 GLU HG3 H . . . 1 1 9 9 GLU H H . . . . . 2.7 -1.0 4.5 . . . . . A . 135 GLU HG3 . . A . 135 GLU H . 1 . 135 GLU HG* . . . 1 . 135 GLU HN . . rr_1nil 1 46 1 . . 1 1 9 9 GLU HB3 H . . . 1 1 9 9 GLU H H . . . . . 3.3 -1.0 4.0 . . . . . A . 135 GLU HB3 . . A . 135 GLU H . 1 . 135 GLU HBS . . . 1 . 135 GLU HN . . rr_1nil 1 47 1 . . 1 1 9 9 GLU H H . . . 1 1 9 9 GLU HB2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 135 GLU H . . A . 135 GLU HB2 . 1 . 135 GLU HN . . . 1 . 135 GLU HBR . . rr_1nil 1 48 1 . . 1 1 2 2 LYS H H . . . 1 1 2 2 LYS HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 128 LYS H . . A . 128 LYS HA . 1 . 128 LYS HN . . . 1 . 128 LYS HA . . rr_1nil 1 49 1 OR . 1 1 2 2 LYS H H . . . 1 1 2 2 LYS HD2 H . . . . . 2.7 -1.0 5.0 . . . . . A . 128 LYS H . . A . 128 LYS HD2 . 1 . 128 LYS HN . . . 1 . 128 LYS HD* . . rr_1nil 1 49 2 OR . 1 1 2 2 LYS H H . . . 1 1 2 2 LYS HD3 H . . . . . 2.7 -1.0 5.0 . . . . . A . 128 LYS H . . A . 128 LYS HD3 . 1 . 128 LYS HN . . . 1 . 128 LYS HD* . . rr_1nil 1 50 1 OR . 1 1 2 2 LYS H H . . . 1 1 2 2 LYS HG2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 128 LYS H . . A . 128 LYS HG2 . 1 . 128 LYS HN . . . 1 . 128 LYS HG* . . rr_1nil 1 50 2 OR . 1 1 2 2 LYS H H . . . 1 1 2 2 LYS HG3 H . . . . . 3.3 -1.0 4.3 . . . . . A . 128 LYS H . . A . 128 LYS HG3 . 1 . 128 LYS HN . . . 1 . 128 LYS HG* . . rr_1nil 1 51 1 . . 1 1 16 16 CYS HA H . . . 1 1 17 17 SER H H . . . . . 3.3 -1.0 3.3 . . . . . A . 142 CYS HA . . A . 143 SER H . 1 . 142 CYS HA . . . 1 . 143 SER HN . . rr_1nil 1 52 1 . . 1 1 16 16 CYS HB2 H . . . 1 1 17 17 SER H H . . . . . 3.3 -1.0 4.0 . . . . . A . 142 CYS HB2 . . A . 143 SER H . 1 . 142 CYS HBS . . . 1 . 143 SER HN . . rr_1nil 1 53 1 . . 1 1 16 16 CYS HB3 H . . . 1 1 17 17 SER H H . . . . . 3.3 -1.0 3.3 . . . . . A . 142 CYS HB3 . . A . 143 SER H . 1 . 142 CYS HBR . . . 1 . 143 SER HN . . rr_1nil 1 54 1 . . 1 1 6 6 ASP HA H . . . 1 1 6 6 ASP H H . . . . . 2.7 -1.0 3.3 . . . . . A . 132 ASP HA . . A . 132 ASP H . 1 . 132 ASP HA . . . 1 . 132 ASP HN . . rr_1nil 1 55 1 OR . 1 1 6 6 ASP H H . . . 1 1 6 6 ASP HB2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 132 ASP H . . A . 132 ASP HB2 . 1 . 132 ASP HN . . . 1 . 132 ASP HB* . . rr_1nil 1 55 2 OR . 1 1 6 6 ASP HB3 H . . . 1 1 6 6 ASP H H . . . . . 2.7 -1.0 4.3 . . . . . A . 132 ASP HB3 . . A . 132 ASP H . 1 . 132 ASP HB* . . . 1 . 132 ASP HN . . rr_1nil 1 56 1 . . 1 1 4 4 THR HA H . . . 1 1 5 5 SER H H . . . . . 2.7 -1.0 2.7 . . . . . A . 130 THR HA . . A . 131 SER H . 1 . 130 THR HA . . . 1 . 131 SER HN . . rr_1nil 1 57 1 . . 1 1 4 4 THR MG H . . . 1 1 5 5 SER H H . . . . . 3.3 -1.0 4.8 . . . . . A . 130 THR MG . . A . 131 SER H . 1 . 130 THR HG2* . . . 1 . 131 SER HN . . rr_1nil 1 58 1 . . 1 1 9 9 GLU HA H . . . 1 1 10 10 GLN H H . . . . . 2.7 -1.0 4.0 . . . . . A . 135 GLU HA . . A . 136 GLN H . 1 . 135 GLU HA . . . 1 . 136 GLN HN . . rr_1nil 1 59 1 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HG2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN H . . A . 136 GLN HG2 . 1 . 136 GLN HN . . . 1 . 136 GLN HG* . . rr_1nil 1 59 2 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HG3 H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN H . . A . 136 GLN HG3 . 1 . 136 GLN HN . . . 1 . 136 GLN HG* . . rr_1nil 1 60 1 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HB2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN H . . A . 136 GLN HB2 . 1 . 136 GLN HN . . . 1 . 136 GLN HB* . . rr_1nil 1 60 2 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HB3 H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN H . . A . 136 GLN HB3 . 1 . 136 GLN HN . . . 1 . 136 GLN HB* . . rr_1nil 1 61 1 . . 1 1 11 11 PHE H H . . . 1 1 11 11 PHE HA H . . . . . 2.7 2.7 3.3 . . . . . A . 137 PHE H . . A . 137 PHE HA . 1 . 137 PHE HN . . . 1 . 137 PHE HA . . rr_1nil 1 62 1 . . 1 1 12 12 ILE H H . . . 1 1 12 12 ILE HA H . . . . . 3.3 -1.0 3.3 . . . . . A . 138 ILE H . . A . 138 ILE HA . 1 . 138 ILE HN . . . 1 . 138 ILE HA . . rr_1nil 1 63 1 . . 1 1 12 12 ILE H H . . . 1 1 11 11 PHE HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 138 ILE H . . A . 137 PHE HA . 1 . 138 ILE HN . . . 1 . 137 PHE HA . . rr_1nil 1 64 1 . . 1 1 11 11 PHE H H . . . 1 1 10 10 GLN HA H . . . . . 2.7 2.3 3.6 . . . . . A . 137 PHE H . . A . 136 GLN HA . 1 . 137 PHE HN . . . 1 . 136 GLN HA . . rr_1nil 1 65 1 . . 1 1 14 14 LYS H H . . . 1 1 13 13 PRO HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 140 LYS H . . A . 139 PRO HA . 1 . 140 LYS HN . . . 1 . 139 PRO HA . . rr_1nil 1 66 1 . . 1 1 14 14 LYS HA H . . . 1 1 14 14 LYS H H . . . . . 2.7 -1.0 3.3 . . . . . A . 140 LYS HA . . A . 140 LYS H . 1 . 140 LYS HA . . . 1 . 140 LYS HN . . rr_1nil 1 67 1 . . 1 1 14 14 LYS H H . . . 1 1 13 13 PRO HB2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 140 LYS H . . A . 139 PRO HB2 . 1 . 140 LYS HN . . . 1 . 139 PRO HBR . . rr_1nil 1 68 1 OR . 1 1 14 14 LYS H H . . . 1 1 14 14 LYS HG2 H . . . . . 3.3 -1.0 5.0 . . . . . A . 140 LYS H . . A . 140 LYS HG2 . 1 . 140 LYS HN . . . 1 . 140 LYS HG* . . rr_1nil 1 68 2 OR . 1 1 14 14 LYS H H . . . 1 1 14 14 LYS HG3 H . . . . . 3.3 -1.0 5.0 . . . . . A . 140 LYS H . . A . 140 LYS HG3 . 1 . 140 LYS HN . . . 1 . 140 LYS HG* . . rr_1nil 1 69 1 . . 1 1 14 14 LYS HA H . . . 1 1 15 15 GLY H H . . . . . 2.7 -1.0 2.7 . . . . . A . 140 LYS HA . . A . 141 GLY H . 1 . 140 LYS HA . . . 1 . 141 GLY HN . . rr_1nil 1 70 1 . . 1 1 15 15 GLY HA3 H . . . 1 1 15 15 GLY H H . . . . . 2.7 -1.0 3.3 . . . . . A . 141 GLY HA3 . . A . 141 GLY H . 1 . 141 GLY HAS . . . 1 . 141 GLY HN . . rr_1nil 1 71 1 . . 1 1 15 15 GLY HA2 H . . . 1 1 15 15 GLY H H . . . . . 2.7 -1.0 2.7 . . . . . A . 141 GLY HA2 . . A . 141 GLY H . 1 . 141 GLY HAR . . . 1 . 141 GLY HN . . rr_1nil 1 72 1 OR . 1 1 15 15 GLY H H . . . 1 1 14 14 LYS HB2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 141 GLY H . . A . 140 LYS HB2 . 1 . 141 GLY HN . . . 1 . 140 LYS HB* . . rr_1nil 1 72 2 OR . 1 1 15 15 GLY H H . . . 1 1 14 14 LYS HB3 H . . . . . 2.7 -1.0 4.3 . . . . . A . 141 GLY H . . A . 140 LYS HB3 . 1 . 141 GLY HN . . . 1 . 140 LYS HB* . . rr_1nil 1 73 1 OR . 1 1 15 15 GLY H H . . . 1 1 14 14 LYS HG2 H . . . . . 3.3 -1.0 4.6 . . . . . A . 141 GLY H . . A . 140 LYS HG2 . 1 . 141 GLY HN . . . 1 . 140 LYS HG* . . rr_1nil 1 73 2 OR . 1 1 14 14 LYS HG3 H . . . 1 1 15 15 GLY H H . . . . . 3.3 -1.0 4.6 . . . . . A . 140 LYS HG3 . . A . 141 GLY H . 1 . 140 LYS HG* . . . 1 . 141 GLY HN . . rr_1nil 1 74 1 . . 1 1 12 12 ILE MD H . . . 1 1 15 15 GLY H H . . . . . 5.0 2.3 6.5 . . . . . A . 138 ILE MD . . A . 141 GLY H . 1 . 138 ILE HD1* . . . 1 . 141 GLY HN . . rr_1nil 1 75 1 . . 1 1 3 3 CYS HA H . . . 1 1 3 3 CYS H H . . . . . 3.3 -1.0 3.3 . . . . . A . 129 CYS HA . . A . 129 CYS H . 1 . 129 CYS HA . . . 1 . 129 CYS HN . . rr_1nil 1 76 1 . . 1 1 2 2 LYS HA H . . . 1 1 3 3 CYS H H . . . . . 2.7 -1.0 2.7 . . . . . A . 128 LYS HA . . A . 129 CYS H . 1 . 128 LYS HA . . . 1 . 129 CYS HN . . rr_1nil 1 77 1 . . 1 1 3 3 CYS HB2 H . . . 1 1 3 3 CYS H H . . . . . 3.3 -1.0 3.0 . . . . . A . 129 CYS HB2 . . A . 129 CYS H . 1 . 129 CYS HBS . . . 1 . 129 CYS HN . . rr_1nil 1 78 1 . . 1 1 3 3 CYS HB3 H . . . 1 1 3 3 CYS H H . . . . . 2.7 -1.0 4.0 . . . . . A . 129 CYS HB3 . . A . 129 CYS H . 1 . 129 CYS HBR . . . 1 . 129 CYS HN . . rr_1nil 1 79 1 . . 1 1 3 3 CYS H H . . . 1 1 2 2 LYS HB3 H . . . . . 5.0 2.3 5.0 . . . . . A . 129 CYS H . . A . 128 LYS HB3 . 1 . 129 CYS HN . . . 1 . 128 LYS HBS . . rr_1nil 1 80 1 . . 1 1 3 3 CYS H H . . . 1 1 2 2 LYS HB2 H . . . . . 3.3 -1.0 3.3 . . . . . A . 129 CYS H . . A . 128 LYS HB2 . 1 . 129 CYS HN . . . 1 . 128 LYS HBR . . rr_1nil 1 81 1 OR . 1 1 3 3 CYS H H . . . 1 1 2 2 LYS HG2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 129 CYS H . . A . 128 LYS HG2 . 1 . 129 CYS HN . . . 1 . 128 LYS HG* . . rr_1nil 1 81 2 OR . 1 1 2 2 LYS HG3 H . . . 1 1 3 3 CYS H H . . . . . 3.3 -1.0 4.3 . . . . . A . 128 LYS HG3 . . A . 129 CYS H . 1 . 128 LYS HG* . . . 1 . 129 CYS HN . . rr_1nil 1 82 1 . . 1 1 4 4 THR MG H . . . 1 1 3 3 CYS H H . . . . . 5.0 2.3 6.5 . . . . . A . 130 THR MG . . A . 129 CYS H . 1 . 130 THR HG2* . . . 1 . 129 CYS HN . . rr_1nil 1 83 1 . . 1 1 11 11 PHE H H . . . 1 1 10 10 GLN H H . . . . . 2.7 -1.0 2.7 . . . . . A . 137 PHE H . . A . 136 GLN H . 1 . 137 PHE HN . . . 1 . 136 GLN HN . . rr_1nil 1 84 1 . . 1 1 11 11 PHE QD H . . . 1 1 11 11 PHE H H . . . . . 3.3 -1.0 5.3 . . . . . A . 137 PHE QD . . A . 137 PHE H . 1 . 137 PHE HD* . . . 1 . 137 PHE HN . . rr_1nil 1 85 1 . . 1 1 11 11 PHE H H . . . 1 1 11 11 PHE QE H . . . . . 3.3 -1.0 7.5 . . . . . A . 137 PHE H . . A . 137 PHE QE . 1 . 137 PHE HN . . . 1 . 137 PHE HE* . . rr_1nil 1 86 1 . . 1 1 16 16 CYS H H . . . 1 1 15 15 GLY H H . . . . . 3.3 -1.0 2.5 . . . . . A . 142 CYS H . . A . 141 GLY H . 1 . 142 CYS HN . . . 1 . 141 GLY HN . . rr_1nil 1 87 1 . . 1 1 16 16 CYS H H . . . 1 1 17 17 SER H H . . . . . 3.3 -1.0 3.3 . . . . . A . 142 CYS H . . A . 143 SER H . 1 . 142 CYS HN . . . 1 . 143 SER HN . . rr_1nil 1 88 1 . . 1 1 18 18 LYS H H . . . 1 1 17 17 SER H H . . . . . 4.0 -1.0 4.0 . . . . . A . 144 LYS H . . A . 143 SER H . 1 . 144 LYS HN . . . 1 . 143 SER HN . . rr_1nil 1 89 1 . . 1 1 4 4 THR H H . . . 1 1 5 5 SER H H . . . . . 5.0 2.3 5.0 . . . . . A . 130 THR H . . A . 131 SER H . 1 . 130 THR HN . . . 1 . 131 SER HN . . rr_1nil 1 90 1 . . 1 1 6 6 ASP H H . . . 1 1 5 5 SER H H . . . . . 2.7 -1.0 2.7 . . . . . A . 132 ASP H . . A . 131 SER H . 1 . 132 ASP HN . . . 1 . 131 SER HN . . rr_1nil 1 91 1 . . 1 1 7 7 GLN H H . . . 1 1 6 6 ASP H H . . . . . 2.7 -1.0 2.7 . . . . . A . 133 GLN H . . A . 132 ASP H . 1 . 133 GLN HN . . . 1 . 132 ASP HN . . rr_1nil 1 92 1 . . 1 1 4 4 THR H H . . . 1 1 3 3 CYS H H . . . . . 3.3 -1.0 3.3 . . . . . A . 130 THR H . . A . 129 CYS H . 1 . 130 THR HN . . . 1 . 129 CYS HN . . rr_1nil 1 93 1 . . 1 1 2 2 LYS H H . . . 1 1 3 3 CYS H H . . . . . 5.0 2.3 5.0 . . . . . A . 128 LYS H . . A . 129 CYS H . 1 . 128 LYS HN . . . 1 . 129 CYS HN . . rr_1nil 1 94 1 . . 1 1 7 7 GLN H H . . . 1 1 8 8 ASP H H . . . . . 3.3 2.3 5.0 . . . . . A . 133 GLN H . . A . 134 ASP H . 1 . 133 GLN HN . . . 1 . 134 ASP HN . . rr_1nil 1 95 1 . . 1 1 14 14 LYS H H . . . 1 1 15 15 GLY H H . . . . . 3.3 3.3 5.0 . . . . . A . 140 LYS H . . A . 141 GLY H . 1 . 140 LYS HN . . . 1 . 141 GLY HN . . rr_1nil 1 96 1 . . 1 1 16 16 CYS H H . . . 1 1 14 14 LYS H H . . . . . 3.3 -1.0 5.0 . . . . . A . 142 CYS H . . A . 140 LYS H . 1 . 142 CYS HN . . . 1 . 140 LYS HN . . rr_1nil 1 97 1 . . 1 1 11 11 PHE QD H . . . 1 1 11 11 PHE HA H . . . . . 2.7 -1.0 4.7 . . . . . A . 137 PHE QD . . A . 137 PHE HA . 1 . 137 PHE HD* . . . 1 . 137 PHE HA . . rr_1nil 1 98 1 . . 1 1 11 11 PHE QD H . . . 1 1 12 12 ILE HA H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 138 ILE HA . 1 . 137 PHE HD* . . . 1 . 138 ILE HA . . rr_1nil 1 99 1 . . 1 1 11 11 PHE QD H . . . 1 1 13 13 PRO HD3 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 139 PRO HD3 . 1 . 137 PHE HD* . . . 1 . 139 PRO HDR . . rr_1nil 1 100 1 . . 1 1 11 11 PHE QD H . . . 1 1 8 8 ASP HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 137 PHE QD . . A . 134 ASP HB2 . 1 . 137 PHE HD* . . . 1 . 134 ASP HBS . . rr_1nil 1 101 1 . . 1 1 11 11 PHE QD H . . . 1 1 8 8 ASP HB3 H . . . . . 5.0 2.3 5.0 . . . . . A . 137 PHE QD . . A . 134 ASP HB3 . 1 . 137 PHE HD* . . . 1 . 134 ASP HBR . . rr_1nil 1 102 1 . . 1 1 11 11 PHE QD H . . . 1 1 13 13 PRO HB2 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 139 PRO HB2 . 1 . 137 PHE HD* . . . 1 . 139 PRO HBR . . rr_1nil 1 103 1 . . 1 1 11 11 PHE QD H . . . 1 1 13 13 PRO HG2 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 139 PRO HG2 . 1 . 137 PHE HD* . . . 1 . 139 PRO HG1 . . rr_1nil 1 104 1 . . 1 1 11 11 PHE QD H . . . 1 1 13 13 PRO HG3 H . . . . . 5.0 2.3 7.5 . . . . . A . 137 PHE QD . . A . 139 PRO HG3 . 1 . 137 PHE HD* . . . 1 . 139 PRO HG2 . . rr_1nil 1 105 1 . . 1 1 11 11 PHE QD H . . . 1 1 13 13 PRO HB3 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 139 PRO HB3 . 1 . 137 PHE HD* . . . 1 . 139 PRO HBS . . rr_1nil 1 106 1 . . 1 1 11 11 PHE QD H . . . 1 1 12 12 ILE HG12 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QD . . A . 138 ILE HG12 . 1 . 137 PHE HD* . . . 1 . 138 ILE HG11 . . rr_1nil 1 107 1 . . 1 1 11 11 PHE QD H . . . 1 1 12 12 ILE MG H . . . . . 5.0 2.3 8.5 . . . . . A . 137 PHE QD . . A . 138 ILE MG . 1 . 137 PHE HD* . . . 1 . 138 ILE HG2* . . rr_1nil 1 108 1 . . 1 1 13 13 PRO HA H . . . 1 1 11 11 PHE HZ H . . . . . 5.0 2.3 5.0 . . . . . A . 139 PRO HA . . A . 137 PHE HZ . 1 . 139 PRO HA . . . 1 . 137 PHE HZ . . rr_1nil 1 109 1 . . 1 1 13 13 PRO HA H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 139 PRO HA . . A . 137 PHE QE . 1 . 139 PRO HA . . . 1 . 137 PHE HE* . . rr_1nil 1 110 1 . . 1 1 11 11 PHE HB2 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE HB2 . . A . 137 PHE QE . 1 . 137 PHE HBR . . . 1 . 137 PHE HE* . . rr_1nil 1 111 1 . . 1 1 11 11 PHE HB3 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE HB3 . . A . 137 PHE QE . 1 . 137 PHE HBS . . . 1 . 137 PHE HE* . . rr_1nil 1 112 1 . . 1 1 8 8 ASP HB3 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 6.0 . . . . . A . 134 ASP HB3 . . A . 137 PHE QE . 1 . 134 ASP HBR . . . 1 . 137 PHE HE* . . rr_1nil 1 113 1 . . 1 1 13 13 PRO HB2 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 139 PRO HB2 . . A . 137 PHE QE . 1 . 139 PRO HBR . . . 1 . 137 PHE HE* . . rr_1nil 1 114 1 . . 1 1 13 13 PRO HG2 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 139 PRO HG2 . . A . 137 PHE QE . 1 . 139 PRO HG1 . . . 1 . 137 PHE HE* . . rr_1nil 1 115 1 . . 1 1 11 11 PHE QE H . . . 1 1 13 13 PRO HG3 H . . . . . 5.0 2.3 7.0 . . . . . A . 137 PHE QE . . A . 139 PRO HG3 . 1 . 137 PHE HE* . . . 1 . 139 PRO HG2 . . rr_1nil 1 116 1 . . 1 1 13 13 PRO HB3 H . . . 1 1 11 11 PHE QE H . . . . . 5.0 2.3 7.0 . . . . . A . 139 PRO HB3 . . A . 137 PHE QE . 1 . 139 PRO HBS . . . 1 . 137 PHE HE* . . rr_1nil 1 117 1 . . 1 1 3 3 CYS HA H . . . 1 1 3 3 CYS HB2 H . . . . . 2.7 -1.0 3.3 . . . . . A . 129 CYS HA . . A . 129 CYS HB2 . 1 . 129 CYS HA . . . 1 . 129 CYS HBS . . rr_1nil 1 118 1 . . 1 1 16 16 CYS HB2 H . . . 1 1 3 3 CYS HA H . . . . . 5.0 2.3 5.0 . . . . . A . 142 CYS HB2 . . A . 129 CYS HA . 1 . 142 CYS HBS . . . 1 . 129 CYS HA . . rr_1nil 1 119 1 . . 1 1 3 3 CYS HA H . . . 1 1 3 3 CYS HB3 H . . . . . 2.7 -1.0 2.8 . . . . . A . 129 CYS HA . . A . 129 CYS HB3 . 1 . 129 CYS HA . . . 1 . 129 CYS HBR . . rr_1nil 1 120 1 . . 1 1 3 3 CYS HA H . . . 1 1 4 4 THR MG H . . . . . 5.0 2.3 6.5 . . . . . A . 129 CYS HA . . A . 130 THR MG . 1 . 129 CYS HA . . . 1 . 130 THR HG2* . . rr_1nil 1 121 1 . . 1 1 16 16 CYS HA H . . . 1 1 16 16 CYS HB2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 142 CYS HA . . A . 142 CYS HB2 . 1 . 142 CYS HA . . . 1 . 142 CYS HBS . . rr_1nil 1 122 1 . . 1 1 16 16 CYS HA H . . . 1 1 16 16 CYS HB3 H . . . . . 2.7 -1.0 3.3 . . . . . A . 142 CYS HA . . A . 142 CYS HB3 . 1 . 142 CYS HA . . . 1 . 142 CYS HBR . . rr_1nil 1 123 1 . . 1 1 12 12 ILE MD H . . . 1 1 16 16 CYS HA H . . . . . 5.0 2.3 6.5 . . . . . A . 138 ILE MD . . A . 142 CYS HA . 1 . 138 ILE HD1* . . . 1 . 142 CYS HA . . rr_1nil 1 124 1 . . 1 1 11 11 PHE HB2 H . . . 1 1 11 11 PHE HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 137 PHE HB2 . . A . 137 PHE HA . 1 . 137 PHE HBR . . . 1 . 137 PHE HA . . rr_1nil 1 125 1 . . 1 1 11 11 PHE HB3 H . . . 1 1 11 11 PHE HA H . . . . . 2.7 -1.0 3.3 . . . . . A . 137 PHE HB3 . . A . 137 PHE HA . 1 . 137 PHE HBS . . . 1 . 137 PHE HA . . rr_1nil 1 126 1 OR . 1 1 11 11 PHE HA H . . . 1 1 10 10 GLN HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 137 PHE HA . . A . 136 GLN HB2 . 1 . 137 PHE HA . . . 1 . 136 GLN HB* . . rr_1nil 1 126 2 OR . 1 1 10 10 GLN HB3 H . . . 1 1 11 11 PHE HA H . . . . . 5.0 2.3 6.0 . . . . . A . 136 GLN HB3 . . A . 137 PHE HA . 1 . 136 GLN HB* . . . 1 . 137 PHE HA . . rr_1nil 1 127 1 OR . 1 1 8 8 ASP HA H . . . 1 1 9 9 GLU HG2 H . . . . . 5.0 2.3 5.5 . . . . . A . 134 ASP HA . . A . 135 GLU HG2 . 1 . 134 ASP HA . . . 1 . 135 GLU HG* . . rr_1nil 1 127 2 OR . 1 1 9 9 GLU HG3 H . . . 1 1 8 8 ASP HA H . . . . . 5.0 2.3 5.5 . . . . . A . 135 GLU HG3 . . A . 134 ASP HA . 1 . 135 GLU HG* . . . 1 . 134 ASP HA . . rr_1nil 1 128 1 . . 1 1 9 9 GLU HB3 H . . . 1 1 8 8 ASP HA H . . . . . 5.0 2.3 6.0 . . . . . A . 135 GLU HB3 . . A . 134 ASP HA . 1 . 135 GLU HBS . . . 1 . 134 ASP HA . . rr_1nil 1 129 1 . . 1 1 8 8 ASP HA H . . . 1 1 9 9 GLU HB2 H . . . . . 5.0 2.3 5.0 . . . . . A . 134 ASP HA . . A . 135 GLU HB2 . 1 . 134 ASP HA . . . 1 . 135 GLU HBR . . rr_1nil 1 130 1 . . 1 1 16 16 CYS HB3 H . . . 1 1 17 17 SER HA H . . . . . 5.0 2.3 5.0 . . . . . A . 142 CYS HB3 . . A . 143 SER HA . 1 . 142 CYS HBR . . . 1 . 143 SER HA . . rr_1nil 1 131 1 OR . 1 1 5 5 SER HA H . . . 1 1 6 6 ASP HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 131 SER HA . . A . 132 ASP HB2 . 1 . 131 SER HA . . . 1 . 132 ASP HB* . . rr_1nil 1 131 2 OR . 1 1 6 6 ASP HB3 H . . . 1 1 5 5 SER HA H . . . . . 5.0 2.3 6.0 . . . . . A . 132 ASP HB3 . . A . 131 SER HA . 1 . 132 ASP HB* . . . 1 . 131 SER HA . . rr_1nil 1 132 1 . . 1 1 4 4 THR HA H . . . 1 1 4 4 THR HB H . . . . . 2.7 -1.0 3.3 . . . . . A . 130 THR HA . . A . 130 THR HB . 1 . 130 THR HA . . . 1 . 130 THR HB . . rr_1nil 1 133 1 . . 1 1 4 4 THR HA H . . . 1 1 4 4 THR MG H . . . . . 2.7 -1.0 4.2 . . . . . A . 130 THR HA . . A . 130 THR MG . 1 . 130 THR HA . . . 1 . 130 THR HG2* . . rr_1nil 1 134 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 12 12 ILE HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 139 PRO HD3 . . A . 138 ILE HA . 1 . 139 PRO HDR . . . 1 . 138 ILE HA . . rr_1nil 1 135 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 12 12 ILE HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 139 PRO HD2 . . A . 138 ILE HA . 1 . 139 PRO HDS . . . 1 . 138 ILE HA . . rr_1nil 1 136 1 . . 1 1 12 12 ILE HG13 H . . . 1 1 12 12 ILE HA H . . . . . 2.7 -1.0 4.5 . . . . . A . 138 ILE HG13 . . A . 138 ILE HA . 1 . 138 ILE HG12 . . . 1 . 138 ILE HA . . rr_1nil 1 137 1 . . 1 1 12 12 ILE MD H . . . 1 1 12 12 ILE HA H . . . . . 2.7 -1.0 4.8 . . . . . A . 138 ILE MD . . A . 138 ILE HA . 1 . 138 ILE HD1* . . . 1 . 138 ILE HA . . rr_1nil 1 138 1 . . 1 1 13 13 PRO HA H . . . 1 1 13 13 PRO HB2 H . . . . . 2.7 -1.0 3.3 . . . . . A . 139 PRO HA . . A . 139 PRO HB2 . 1 . 139 PRO HA . . . 1 . 139 PRO HBR . . rr_1nil 1 139 1 OR . 1 1 7 7 GLN HA H . . . 1 1 7 7 GLN HG2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 133 GLN HA . . A . 133 GLN HG2 . 1 . 133 GLN HA . . . 1 . 133 GLN HG* . . rr_1nil 1 139 2 OR . 1 1 7 7 GLN HA H . . . 1 1 7 7 GLN HG3 H . . . . . 2.7 -1.0 4.3 . . . . . A . 133 GLN HA . . A . 133 GLN HG3 . 1 . 133 GLN HA . . . 1 . 133 GLN HG* . . rr_1nil 1 140 1 . . 1 1 7 7 GLN HA H . . . 1 1 7 7 GLN HB3 H . . . . . 2.7 -1.0 3.3 . . . . . A . 133 GLN HA . . A . 133 GLN HB3 . 1 . 133 GLN HA . . . 1 . 133 GLN HBS . . rr_1nil 1 141 1 . . 1 1 7 7 GLN HA H . . . 1 1 7 7 GLN HB2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 133 GLN HA . . A . 133 GLN HB2 . 1 . 133 GLN HA . . . 1 . 133 GLN HBR . . rr_1nil 1 142 1 OR . 1 1 9 9 GLU HA H . . . 1 1 9 9 GLU HG2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 135 GLU HA . . A . 135 GLU HG2 . 1 . 135 GLU HA . . . 1 . 135 GLU HG* . . rr_1nil 1 142 2 OR . 1 1 9 9 GLU HG3 H . . . 1 1 9 9 GLU HA H . . . . . 2.7 -1.0 4.3 . . . . . A . 135 GLU HG3 . . A . 135 GLU HA . 1 . 135 GLU HG* . . . 1 . 135 GLU HA . . rr_1nil 1 143 1 . . 1 1 9 9 GLU HB3 H . . . 1 1 9 9 GLU HA H . . . . . 2.7 -1.0 2.7 . . . . . A . 135 GLU HB3 . . A . 135 GLU HA . 1 . 135 GLU HBS . . . 1 . 135 GLU HA . . rr_1nil 1 144 1 . . 1 1 9 9 GLU HA H . . . 1 1 9 9 GLU HB2 H . . . . . 2.7 -1.0 3.3 . . . . . A . 135 GLU HA . . A . 135 GLU HB2 . 1 . 135 GLU HA . . . 1 . 135 GLU HBR . . rr_1nil 1 145 1 . . 1 1 9 9 GLU HA H . . . 1 1 12 12 ILE MG H . . . . . 3.3 -1.0 5.0 . . . . . A . 135 GLU HA . . A . 138 ILE MG . 1 . 135 GLU HA . . . 1 . 138 ILE HG2* . . rr_1nil 1 146 1 OR . 1 1 14 14 LYS HA H . . . 1 1 14 14 LYS HD2 H . . . . . 5.0 2.3 6.0 . . . . . A . 140 LYS HA . . A . 140 LYS HD2 . 1 . 140 LYS HA . . . 1 . 140 LYS HD* . . rr_1nil 1 146 2 OR . 1 1 14 14 LYS HA H . . . 1 1 14 14 LYS HD3 H . . . . . 5.0 2.3 6.0 . . . . . A . 140 LYS HA . . A . 140 LYS HD3 . 1 . 140 LYS HA . . . 1 . 140 LYS HD* . . rr_1nil 1 147 1 OR . 1 1 10 10 GLN HA H . . . 1 1 10 10 GLN HG2 H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN HA . . A . 136 GLN HG2 . 1 . 136 GLN HA . . . 1 . 136 GLN HG* . . rr_1nil 1 147 2 OR . 1 1 10 10 GLN HG3 H . . . 1 1 10 10 GLN HA H . . . . . 2.7 -1.0 4.3 . . . . . A . 136 GLN HG3 . . A . 136 GLN HA . 1 . 136 GLN HG* . . . 1 . 136 GLN HA . . rr_1nil 1 148 1 OR . 1 1 18 18 LYS HA H . . . 1 1 18 18 LYS HD2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS HA . . A . 144 LYS HD2 . 1 . 144 LYS HA . . . 1 . 144 LYS HD* . . rr_1nil 1 148 2 OR . 1 1 18 18 LYS HA H . . . 1 1 18 18 LYS HD3 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS HA . . A . 144 LYS HD3 . 1 . 144 LYS HA . . . 1 . 144 LYS HD* . . rr_1nil 1 149 1 OR . 1 1 18 18 LYS HA H . . . 1 1 18 18 LYS HG2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS HA . . A . 144 LYS HG2 . 1 . 144 LYS HA . . . 1 . 144 LYS HG* . . rr_1nil 1 149 2 OR . 1 1 18 18 LYS HA H . . . 1 1 18 18 LYS HG3 H . . . . . 3.3 -1.0 4.3 . . . . . A . 144 LYS HA . . A . 144 LYS HG3 . 1 . 144 LYS HA . . . 1 . 144 LYS HG* . . rr_1nil 1 150 1 . . 1 1 16 16 CYS HB3 H . . . 1 1 13 13 PRO HA H . . . . . 5.0 2.3 6.0 . . . . . A . 142 CYS HB3 . . A . 139 PRO HA . 1 . 142 CYS HBR . . . 1 . 139 PRO HA . . rr_1nil 1 151 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 16 16 CYS HB3 H . . . . . 5.0 2.3 6.0 . . . . . A . 139 PRO HD3 . . A . 142 CYS HB3 . 1 . 139 PRO HDR . . . 1 . 142 CYS HBR . . rr_1nil 1 152 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 16 16 CYS HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 139 PRO HD2 . . A . 142 CYS HB2 . 1 . 139 PRO HDS . . . 1 . 142 CYS HBS . . rr_1nil 1 153 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 16 16 CYS HB3 H . . . . . 5.0 2.3 6.0 . . . . . A . 139 PRO HD2 . . A . 142 CYS HB3 . 1 . 139 PRO HDS . . . 1 . 142 CYS HBR . . rr_1nil 1 154 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 13 13 PRO HB2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 139 PRO HD3 . . A . 139 PRO HB2 . 1 . 139 PRO HDR . . . 1 . 139 PRO HBR . . rr_1nil 1 155 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 13 13 PRO HB3 H . . . . . 2.7 -1.0 3.3 . . . . . A . 139 PRO HD3 . . A . 139 PRO HB3 . 1 . 139 PRO HDR . . . 1 . 139 PRO HBS . . rr_1nil 1 156 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 12 12 ILE HB H . . . . . 3.3 -1.0 4.0 . . . . . A . 139 PRO HD3 . . A . 138 ILE HB . 1 . 139 PRO HDR . . . 1 . 138 ILE HB . . rr_1nil 1 157 1 . . 1 1 13 13 PRO HD3 H . . . 1 1 12 12 ILE MD H . . . . . 3.3 -1.0 6.0 . . . . . A . 139 PRO HD3 . . A . 138 ILE MD . 1 . 139 PRO HDR . . . 1 . 138 ILE HD1* . . rr_1nil 1 158 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 13 13 PRO HB2 H . . . . . 3.3 -1.0 4.3 . . . . . A . 139 PRO HD2 . . A . 139 PRO HB2 . 1 . 139 PRO HDS . . . 1 . 139 PRO HBR . . rr_1nil 1 159 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 13 13 PRO HG2 H . . . . . 2.7 -1.0 2.7 . . . . . A . 139 PRO HD2 . . A . 139 PRO HG2 . 1 . 139 PRO HDS . . . 1 . 139 PRO HG1 . . rr_1nil 1 160 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 13 13 PRO HB3 H . . . . . 2.7 -1.0 4.0 . . . . . A . 139 PRO HD2 . . A . 139 PRO HB3 . 1 . 139 PRO HDS . . . 1 . 139 PRO HBS . . rr_1nil 1 161 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 12 12 ILE HB H . . . . . 2.7 -1.0 2.7 . . . . . A . 139 PRO HD2 . . A . 138 ILE HB . 1 . 139 PRO HDS . . . 1 . 138 ILE HB . . rr_1nil 1 162 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 12 12 ILE HG12 H . . . . . 5.0 2.3 5.0 . . . . . A . 139 PRO HD2 . . A . 138 ILE HG12 . 1 . 139 PRO HDS . . . 1 . 138 ILE HG11 . . rr_1nil 1 163 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 12 12 ILE HG13 H . . . . . 5.0 2.3 5.0 . . . . . A . 139 PRO HD2 . . A . 138 ILE HG13 . 1 . 139 PRO HDS . . . 1 . 138 ILE HG12 . . rr_1nil 1 164 1 . . 1 1 13 13 PRO HD2 H . . . 1 1 12 12 ILE MD H . . . . . 2.7 -1.0 5.0 . . . . . A . 139 PRO HD2 . . A . 138 ILE MD . 1 . 139 PRO HDS . . . 1 . 138 ILE HD1* . . rr_1nil 1 165 1 . . 1 1 12 12 ILE MD H . . . 1 1 16 16 CYS HB2 H . . . . . 3.3 -1.0 5.0 . . . . . A . 138 ILE MD . . A . 142 CYS HB2 . 1 . 138 ILE HD1* . . . 1 . 142 CYS HBS . . rr_1nil 1 166 1 . . 1 1 12 12 ILE HB H . . . 1 1 16 16 CYS HB3 H . . . . . 5.0 -1.0 4.0 . . . . . A . 138 ILE HB . . A . 142 CYS HB3 . 1 . 138 ILE HB . . . 1 . 142 CYS HBR . . rr_1nil 1 167 1 . . 1 1 12 12 ILE MD H . . . 1 1 16 16 CYS HB3 H . . . . . 5.0 -1.0 4.0 . . . . . A . 138 ILE MD . . A . 142 CYS HB3 . 1 . 138 ILE HD1* . . . 1 . 142 CYS HBR . . rr_1nil 1 168 1 OR . 1 1 8 8 ASP HB3 H . . . 1 1 9 9 GLU HG2 H . . . . . 5.0 2.3 7.0 . . . . . A . 134 ASP HB3 . . A . 135 GLU HG2 . 1 . 134 ASP HBR . . . 1 . 135 GLU HG* . . rr_1nil 1 168 2 OR . 1 1 9 9 GLU HG3 H . . . 1 1 8 8 ASP HB3 H . . . . . 5.0 2.3 7.0 . . . . . A . 135 GLU HG3 . . A . 134 ASP HB3 . 1 . 135 GLU HG* . . . 1 . 134 ASP HBR . . rr_1nil 1 169 1 OR . 1 1 7 7 GLN HB2 H . . . 1 1 6 6 ASP HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 133 GLN HB2 . . A . 132 ASP HB2 . 1 . 133 GLN HBR . . . 1 . 132 ASP HB* . . rr_1nil 1 169 2 OR . 1 1 6 6 ASP HB3 H . . . 1 1 7 7 GLN HB2 H . . . . . 5.0 2.3 6.0 . . . . . A . 132 ASP HB3 . . A . 133 GLN HB2 . 1 . 132 ASP HB* . . . 1 . 133 GLN HBR . . rr_1nil 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 NOE_distance 1 1 1 13 rr_1nil 1 stop_ save_ save_Discover_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode Discover_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID rr_1nil _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type 'hydrogen bond' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 3 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_1nil 2 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 16 16 CYS H H . . . 1 1 13 13 PRO O O . . . . . . 1.8 2.5 . . . . . A . 142 CYS H . . A . 139 PRO O . 1 . 142 CYS HN . . . 1 . 139 PRO O . . rr_1nil 2 2 1 . . 1 1 13 13 PRO O O . . . 1 1 16 16 CYS N N . . . . . . 1.8 3.0 . . . . . A . 139 PRO O . . A . 142 CYS N . 1 . 139 PRO O . . . 1 . 142 CYS N . . rr_1nil 2 3 1 . . 1 1 11 11 PHE H H . . . 1 1 8 8 ASP O O . . . . . . 1.8 2.5 . . . . . A . 137 PHE H . . A . 134 ASP O . 1 . 137 PHE HN . . . 1 . 134 ASP O . . rr_1nil 2 4 1 . . 1 1 8 8 ASP O O . . . 1 1 11 11 PHE N N . . . . . . 1.8 3.0 . . . . . A . 134 ASP O . . A . 137 PHE N . 1 . 134 ASP O . . . 1 . 137 PHE N . . rr_1nil 2 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 distance 1 1 1 9 rr_1nil 2 stop_ save_ save_CNS/XPLOR_dihedral_5 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_5 _Torsion_angle_constraint_list.Entry_ID rr_1nil _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Details 'Generated by Wattos' _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 5 loop_ _Torsion_angle_constraint_software.Software_ID _Torsion_angle_constraint_software.Software_label _Torsion_angle_constraint_software.Method_ID _Torsion_angle_constraint_software.Method_label _Torsion_angle_constraint_software.Entry_ID _Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID . . . . rr_1nil 1 stop_ loop_ _TA_constraint_comment_org.ID _TA_constraint_comment_org.Comment_text _TA_constraint_comment_org.Comment_begin_line _TA_constraint_comment_org.Comment_begin_column _TA_constraint_comment_org.Comment_end_line _TA_constraint_comment_org.Comment_end_column _TA_constraint_comment_org.Entry_ID _TA_constraint_comment_org.Torsion_angle_constraint_list_ID 1 'phi-angle restraints' 2 1 2 22 rr_1nil 1 2 'psi-angle restraints' 6 1 6 22 rr_1nil 1 3 'omega-angle restraints' 12 1 12 24 rr_1nil 1 stop_ loop_ _TA_constraint_parse_err.ID _TA_constraint_parse_err.Content _TA_constraint_parse_err.Begin_line _TA_constraint_parse_err.Begin_column _TA_constraint_parse_err.End_line _TA_constraint_parse_err.End_column _TA_constraint_parse_err.Entry_ID _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 1 ; #NMR_dihedral !phi-angle restraints 1:CYS_129:C 1:THR_130:N 1:THR_130:CA 1:THR_130:C -135.000 -75.000 30.00 30.00 1000.000 1:PRO_139:C 1:LYS_140:N 1:LYS_140:CA 1:LYS_140:C -100.000 -40.000 30.00 30.00 1000.000 1:GLY_141:C 1:CYS_142:N 1:CYS_142:CA 1:CYS_142:C -120.000 -60.000 30.00 30.00 1000.000 !psi-angle restraints 1:CYS_129:N 1:CYS_129:CA 1:CYS_129:C 1:THR_130:N -130.000 -50.000 30.00 30.00 1000.000 1:GLN_133:N 1:GLN_133:CA 1:GLN_133:C 1:ASP_134:N 25.000 115.000 30.00 30.00 1000.000 1:GLU_135:N 1:GLU_135:CA 1:GLU_135:C 1:GLN_136:N -55.000 25.000 30.00 30.00 1000.000 1:PRO_139:N 1:PRO_139:CA 1:PRO_139:C 1:LYS_140:N 75.000 155.000 30.00 30.00 1000.000 1:CYS_142:N 1:CYS_142:CA 1:CYS_142:C 1:SER_143:N -130.000 -50.000 30.00 30.00 1000.000 !omega-angle restraints 1:LYS_128:CA 1:LYS_128:C 1:CYS_129:N 1:CYS_129:CA 179.000 -179.000 100.00 100.00 1000.000 1:CYS_129:CA 1:CYS_129:C 1:THR_130:N 1:THR_130:CA 179.000 -179.000 100.00 100.00 1000.000 1:THR_130:CA 1:THR_130:C 1:SER_131:N 1:SER_131:CA 179.000 -179.000 100.00 100.00 1000.000 1:SER_131:CA 1:SER_131:C 1:ASP_132:N 1:ASP_132:CA 179.000 -179.000 100.00 100.00 1000.000 1:ASP_132:CA 1:ASP_132:C 1:GLN_133:N 1:GLN_133:CA 179.000 -179.000 100.00 100.00 1000.000 1:GLN_133:CA 1:GLN_133:C 1:ASP_134:N 1:ASP_134:CA 179.000 -179.000 100.00 100.00 1000.000 1:ASP_134:CA 1:ASP_134:C 1:GLU_135:N 1:GLU_135:CA 179.000 -179.000 100.00 100.00 1000.000 1:GLU_135:CA 1:GLU_135:C 1:GLN_136:N 1:GLN_136:CA 179.000 -179.000 100.00 100.00 1000.000 1:GLN_136:CA 1:GLN_136:C 1:PHE_137:N 1:PHE_137:CA 179.000 -179.000 100.00 100.00 1000.000 1:PHE_137:CA 1:PHE_137:C 1:ILE_138:N 1:ILE_138:CA 179.000 -179.000 100.00 100.00 1000.000 1:ILE_138:CA 1:ILE_138:C 1:PRO_139:N 1:PRO_139:CA 179.000 -179.000 100.00 100.00 1000.000 1:PRO_139:CA 1:PRO_139:C 1:LYS_140:N 1:LYS_140:CA 179.000 -179.000 100.00 100.00 1000.000 1:LYS_140:CA 1:LYS_140:C 1:GLY_141:N 1:GLY_141:CA 179.000 -179.000 100.00 100.00 1000.000 1:GLY_141:CA 1:GLY_141:C 1:CYS_142:N 1:CYS_142:CA 179.000 -179.000 100.00 100.00 1000.000 1:CYS_142:CA 1:CYS_142:C 1:SER_143:N 1:SER_143:CA 179.000 -179.000 100.00 100.00 1000.000 1:SER_143:CA 1:SER_143:C 1:LYS_144:N 1:LYS_144:CA 179.000 -179.000 100.00 100.00 1000.000 ; 1 1 28 115 rr_1nil 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_1nil _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 FIMBRIAL PROTEIN 05-OCT-95 1NIL *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PAK PILIN, TRANS; *COMPND 3 CHAIN: NULL; *COMPND 4 DOMAIN: RESIDUES 128 - 144 (ACE-KCTSDQDEQFIPKGCSK-OH); *COMPND 5 SYNONYM: FIMBRIAL PROTEIN; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; *SOURCE 4 STRAIN: K *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES *REVDAT 1 29-JAN-96 1NIL 0 !BIOSYM restraint 1 ! pak_128-114.rstrnt ! contains replacement data for 1NIL-MR and 1NIM ! pseudo-atom corrected ! stereosp assign for LYS_128, CYS_129, GLN_133, ASP_134, GLU_135, PHE_137, PRO_139, GLY_141, and CYS_142 ! LYS_128:HB1=HBS,HB2=HBR ! CYS_129:HB1=HBS,HB2=HBR; CYS_142:HB1=HBS,HB2=HBR ! GLN_133:HB1=HBS,HB2=HBR ! ASP_134:HB1=HBS,HB2=HBR ! GLU_135:HB1=HBS,HB2=HBR ! PHE_137:HB1=HBS,HB2=HBR ! PRO_139:HB1=HBS,HB2=HBR; HD1=HDR,HD2=HDS. ! GLY_141:HA1=HAS,HA2=HAR ! ; save_