data_Remediated_restraints_file_for_PDB_entry_1djf # This BMRB archive file contains, for PDB entry 1djf: # # - 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_1djf _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1djf' _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 1djf' _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 1djf 'Master copy' rr_1djf stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1djf _Assembly.ID 1 _Assembly.Name 1djf _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 1606.9009 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 'GLN ALA PRO ALA TYR LYS LYS ALA ALA LYS LYS LEU ALA GLU SER' 1 $GLN_ALA_PRO_ALA_TYR_LYS_LYS_ALA_ALA_LYS_LYS_LEU_ALA_GLU_SER A . no . . . . . . rr_1djf 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GLN_ALA_PRO_ALA_TYR_LYS_LYS_ALA_ALA_LYS_LYS_LEU_ALA_GLU_SER _Entity.Sf_category entity _Entity.Sf_framecode GLN_ALA_PRO_ALA_TYR_LYS_LYS_ALA_ALA_LYS_LYS_LEU_ALA_GLU_SER _Entity.Entry_ID rr_1djf _Entity.ID 1 _Entity.Name GLN_ALA_PRO_ALA_TYR_LYS_LYS_ALA_ALA_LYS_LYS_LEU_ALA_GLU_SER _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code QAPAYKKAAKKLAES _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 15 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 1606.9009 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 . GLN . rr_1djf 1 2 . ALA . rr_1djf 1 3 . PRO . rr_1djf 1 4 . ALA . rr_1djf 1 5 . TYR . rr_1djf 1 6 . LYS . rr_1djf 1 7 . LYS . rr_1djf 1 8 . ALA . rr_1djf 1 9 . ALA . rr_1djf 1 10 . LYS . rr_1djf 1 11 . LYS . rr_1djf 1 12 . LEU . rr_1djf 1 13 . ALA . rr_1djf 1 14 . GLU . rr_1djf 1 15 . SER . rr_1djf 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 . GLN 1 1 rr_1djf 1 . ALA 2 2 rr_1djf 1 . PRO 3 3 rr_1djf 1 . ALA 4 4 rr_1djf 1 . TYR 5 5 rr_1djf 1 . LYS 6 6 rr_1djf 1 . LYS 7 7 rr_1djf 1 . ALA 8 8 rr_1djf 1 . ALA 9 9 rr_1djf 1 . LYS 10 10 rr_1djf 1 . LYS 11 11 rr_1djf 1 . LEU 12 12 rr_1djf 1 . ALA 13 13 rr_1djf 1 . GLU 14 14 rr_1djf 1 . SER 15 15 rr_1djf 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_1djf _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_1djf _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_1djf 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_1djf 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 GLN C C -12.050 -2.072 -3.394 . . . 1.0 . . . . . . . . . . . . A . 1 GLN C . . . . . . . . . rr_1djf 1 . 1 . 2 . 1 1 1 GLN CA C -13.378 -2.598 -2.834 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CA . . . . . . . . . rr_1djf 1 . 1 . 3 . 1 1 1 GLN CB C -13.188 -3.987 -2.212 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CB . . . . . . . . . rr_1djf 1 . 1 . 4 . 1 1 1 GLN CD C -15.398 -4.424 -1.116 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CD . . . . . . . . . rr_1djf 1 . 1 . 5 . 1 1 1 GLN CG C -13.930 -4.058 -0.873 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CG . . . . . . . . . rr_1djf 1 . 1 . 6 . 1 1 1 GLN H1 H -15.270 -3.125 -3.542 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H1 . . . . . . . . . rr_1djf 1 . 1 . 7 . 1 1 1 GLN H2 H -14.003 -3.497 -4.614 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H2 . . . . . . . . . rr_1djf 1 . 1 . 8 . 1 1 1 GLN H3 H -14.521 -1.889 -4.431 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H3 . . . . . . . . . rr_1djf 1 . 1 . 9 . 1 1 1 GLN HA H -13.770 -1.916 -2.097 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HA . . . . . . . . . rr_1djf 1 . 1 . 10 . 1 1 1 GLN HB2 H -13.580 -4.740 -2.882 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HB2 . . . . . . . . . rr_1djf 1 . 1 . 11 . 1 1 1 GLN HB3 H -12.136 -4.167 -2.046 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HB3 . . . . . . . . . rr_1djf 1 . 1 . 12 . 1 1 1 GLN HE21 H -15.348 -6.025 0.060 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HE21 . . . . . . . . . rr_1djf 1 . 1 . 13 . 1 1 1 GLN HE22 H -16.842 -5.714 -0.682 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HE22 . . . . . . . . . rr_1djf 1 . 1 . 14 . 1 1 1 GLN HG2 H -13.471 -4.809 -0.247 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HG2 . . . . . . . . . rr_1djf 1 . 1 . 15 . 1 1 1 GLN HG3 H -13.878 -3.098 -0.381 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HG3 . . . . . . . . . rr_1djf 1 . 1 . 16 . 1 1 1 GLN N N -14.368 -2.792 -3.939 . . . 1.0 . . . . . . . . . . . . A . 1 GLN N . . . . . . . . . rr_1djf 1 . 1 . 17 . 1 1 1 GLN NE2 N -15.904 -5.475 -0.531 . . . 1.0 . . . . . . . . . . . . A . 1 GLN NE2 . . . . . . . . . rr_1djf 1 . 1 . 18 . 1 1 1 GLN O O -11.679 -2.367 -4.515 . . . 1.0 . . . . . . . . . . . . A . 1 GLN O . . . . . . . . . rr_1djf 1 . 1 . 19 . 1 1 1 GLN OE1 O -16.092 -3.745 -1.847 . . . 1.0 . . . . . . . . . . . . A . 1 GLN OE1 . . . . . . . . . rr_1djf 1 . 1 . 20 . 1 1 2 ALA C C -9.092 -0.493 -1.901 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_1djf 1 . 1 . 21 . 1 1 2 ALA CA C -10.028 -0.747 -3.093 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_1djf 1 . 1 . 22 . 1 1 2 ALA CB C -10.380 0.568 -3.793 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_1djf 1 . 1 . 23 . 1 1 2 ALA H H -11.654 -1.077 -1.718 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_1djf 1 . 1 . 24 . 1 1 2 ALA HA H -9.568 -1.424 -3.795 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_1djf 1 . 1 . 25 . 1 1 2 ALA HB1 H -9.484 1.003 -4.210 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_1djf 1 . 1 . 26 . 1 1 2 ALA HB2 H -10.814 1.251 -3.078 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_1djf 1 . 1 . 27 . 1 1 2 ALA HB3 H -11.089 0.375 -4.584 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_1djf 1 . 1 . 28 . 1 1 2 ALA N N -11.333 -1.297 -2.617 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_1djf 1 . 1 . 29 . 1 1 2 ALA O O -9.201 0.519 -1.233 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_1djf 1 . 1 . 30 . 1 1 3 PRO C C -6.101 -0.329 -0.906 . . . 1.0 . . . . . . . . . . . . A . 3 PRO C . . . . . . . . . rr_1djf 1 . 1 . 31 . 1 1 3 PRO CA C -7.231 -1.315 -0.552 . . . 1.0 . . . . . . . . . . . . A . 3 PRO CA . . . . . . . . . rr_1djf 1 . 1 . 32 . 1 1 3 PRO CB C -6.691 -2.735 -0.405 . . . 1.0 . . . . . . . . . . . . A . 3 PRO CB . . . . . . . . . rr_1djf 1 . 1 . 33 . 1 1 3 PRO CD C -8.025 -2.676 -2.429 . . . 1.0 . . . . . . . . . . . . A . 3 PRO CD . . . . . . . . . rr_1djf 1 . 1 . 34 . 1 1 3 PRO CG C -6.870 -3.367 -1.751 . . . 1.0 . . . . . . . . . . . . A . 3 PRO CG . . . . . . . . . rr_1djf 1 . 1 . 35 . 1 1 3 PRO HA H -7.730 -1.014 0.355 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HA . . . . . . . . . rr_1djf 1 . 1 . 36 . 1 1 3 PRO HB2 H -5.644 -2.711 -0.135 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HB2 . . . . . . . . . rr_1djf 1 . 1 . 37 . 1 1 3 PRO HB3 H -7.258 -3.278 0.335 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HB3 . . . . . . . . . rr_1djf 1 . 1 . 38 . 1 1 3 PRO HD2 H -7.784 -2.462 -3.460 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HD2 . . . . . . . . . rr_1djf 1 . 1 . 39 . 1 1 3 PRO HD3 H -8.917 -3.278 -2.364 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HD3 . . . . . . . . . rr_1djf 1 . 1 . 40 . 1 1 3 PRO HG2 H -5.970 -3.241 -2.337 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HG2 . . . . . . . . . rr_1djf 1 . 1 . 41 . 1 1 3 PRO HG3 H -7.093 -4.416 -1.638 . . . 1.0 . . . . . . . . . . . . A . 3 PRO HG3 . . . . . . . . . rr_1djf 1 . 1 . 42 . 1 1 3 PRO N N -8.202 -1.430 -1.673 . . . 1.0 . . . . . . . . . . . . A . 3 PRO N . . . . . . . . . rr_1djf 1 . 1 . 43 . 1 1 3 PRO O O -4.938 -0.692 -0.960 . . . 1.0 . . . . . . . . . . . . A . 3 PRO O . . . . . . . . . rr_1djf 1 . 1 . 44 . 1 1 4 ALA C C -4.426 2.124 -0.318 . . . 1.0 . . . . . . . . . . . . A . 4 ALA C . . . . . . . . . rr_1djf 1 . 1 . 45 . 1 1 4 ALA CA C -5.395 1.933 -1.491 . . . 1.0 . . . . . . . . . . . . A . 4 ALA CA . . . . . . . . . rr_1djf 1 . 1 . 46 . 1 1 4 ALA CB C -6.168 3.225 -1.767 . . . 1.0 . . . . . . . . . . . . A . 4 ALA CB . . . . . . . . . rr_1djf 1 . 1 . 47 . 1 1 4 ALA H H -7.380 1.183 -1.090 . . . 1.0 . . . . . . . . . . . . A . 4 ALA H . . . . . . . . . rr_1djf 1 . 1 . 48 . 1 1 4 ALA HA H -4.857 1.630 -2.376 . . . 1.0 . . . . . . . . . . . . A . 4 ALA HA . . . . . . . . . rr_1djf 1 . 1 . 49 . 1 1 4 ALA HB1 H -5.491 3.974 -2.150 . . . 1.0 . . . . . . . . . . . . A . 4 ALA HB1 . . . . . . . . . rr_1djf 1 . 1 . 50 . 1 1 4 ALA HB2 H -6.616 3.579 -0.851 . . . 1.0 . . . . . . . . . . . . A . 4 ALA HB2 . . . . . . . . . rr_1djf 1 . 1 . 51 . 1 1 4 ALA HB3 H -6.942 3.033 -2.496 . . . 1.0 . . . . . . . . . . . . A . 4 ALA HB3 . . . . . . . . . rr_1djf 1 . 1 . 52 . 1 1 4 ALA N N -6.438 0.916 -1.143 . . . 1.0 . . . . . . . . . . . . A . 4 ALA N . . . . . . . . . rr_1djf 1 . 1 . 53 . 1 1 4 ALA O O -3.224 2.192 -0.502 . . . 1.0 . . . . . . . . . . . . A . 4 ALA O . . . . . . . . . rr_1djf 1 . 1 . 54 . 1 1 5 TYR C C -3.116 1.170 2.223 . . . 1.0 . . . . . . . . . . . . A . 5 TYR C . . . . . . . . . rr_1djf 1 . 1 . 55 . 1 1 5 TYR CA C -4.053 2.379 2.079 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CA . . . . . . . . . rr_1djf 1 . 1 . 56 . 1 1 5 TYR CB C -4.998 2.509 3.287 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CB . . . . . . . . . rr_1djf 1 . 1 . 57 . 1 1 5 TYR CD1 C -6.809 0.763 3.039 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CD1 . . . . . . . . . rr_1djf 1 . 1 . 58 . 1 1 5 TYR CD2 C -4.978 0.335 4.571 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CD2 . . . . . . . . . rr_1djf 1 . 1 . 59 . 1 1 5 TYR CE1 C -7.374 -0.474 3.369 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CE1 . . . . . . . . . rr_1djf 1 . 1 . 60 . 1 1 5 TYR CE2 C -5.544 -0.901 4.902 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CE2 . . . . . . . . . rr_1djf 1 . 1 . 61 . 1 1 5 TYR CG C -5.610 1.168 3.639 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CG . . . . . . . . . rr_1djf 1 . 1 . 62 . 1 1 5 TYR CZ C -6.742 -1.306 4.300 . . . 1.0 . . . . . . . . . . . . A . 5 TYR CZ . . . . . . . . . rr_1djf 1 . 1 . 63 . 1 1 5 TYR H H -5.913 2.139 1.006 . . . 1.0 . . . . . . . . . . . . A . 5 TYR H . . . . . . . . . rr_1djf 1 . 1 . 64 . 1 1 5 TYR HA H -3.470 3.281 1.971 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HA . . . . . . . . . rr_1djf 1 . 1 . 65 . 1 1 5 TYR HB2 H -4.441 2.878 4.135 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HB2 . . . . . . . . . rr_1djf 1 . 1 . 66 . 1 1 5 TYR HB3 H -5.786 3.208 3.049 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HB3 . . . . . . . . . rr_1djf 1 . 1 . 67 . 1 1 5 TYR HD1 H -7.297 1.404 2.320 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HD1 . . . . . . . . . rr_1djf 1 . 1 . 68 . 1 1 5 TYR HD2 H -4.054 0.647 5.035 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HD2 . . . . . . . . . rr_1djf 1 . 1 . 69 . 1 1 5 TYR HE1 H -8.298 -0.787 2.905 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HE1 . . . . . . . . . rr_1djf 1 . 1 . 70 . 1 1 5 TYR HE2 H -5.057 -1.543 5.620 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HE2 . . . . . . . . . rr_1djf 1 . 1 . 71 . 1 1 5 TYR HH H -7.842 -2.400 5.412 . . . 1.0 . . . . . . . . . . . . A . 5 TYR HH . . . . . . . . . rr_1djf 1 . 1 . 72 . 1 1 5 TYR N N -4.942 2.202 0.887 . . . 1.0 . . . . . . . . . . . . A . 5 TYR N . . . . . . . . . rr_1djf 1 . 1 . 73 . 1 1 5 TYR O O -1.989 1.302 2.662 . . . 1.0 . . . . . . . . . . . . A . 5 TYR O . . . . . . . . . rr_1djf 1 . 1 . 74 . 1 1 5 TYR OH O -7.300 -2.524 4.628 . . . 1.0 . . . . . . . . . . . . A . 5 TYR OH . . . . . . . . . rr_1djf 1 . 1 . 75 . 1 1 6 LYS C C -1.514 -1.060 0.966 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . rr_1djf 1 . 1 . 76 . 1 1 6 LYS CA C -2.695 -1.212 1.931 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . rr_1djf 1 . 1 . 77 . 1 1 6 LYS CB C -3.585 -2.386 1.517 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . rr_1djf 1 . 1 . 78 . 1 1 6 LYS CD C -3.880 -4.862 1.700 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . rr_1djf 1 . 1 . 79 . 1 1 6 LYS CE C -5.354 -4.854 2.119 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . rr_1djf 1 . 1 . 80 . 1 1 6 LYS CG C -3.172 -3.640 2.290 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . rr_1djf 1 . 1 . 81 . 1 1 6 LYS H H -4.473 -0.082 1.473 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . rr_1djf 1 . 1 . 82 . 1 1 6 LYS HA H -2.343 -1.348 2.942 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . rr_1djf 1 . 1 . 83 . 1 1 6 LYS HB2 H -4.617 -2.150 1.738 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . rr_1djf 1 . 1 . 84 . 1 1 6 LYS HB3 H -3.476 -2.565 0.458 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . rr_1djf 1 . 1 . 85 . 1 1 6 LYS HD2 H -3.811 -4.832 0.622 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . rr_1djf 1 . 1 . 86 . 1 1 6 LYS HD3 H -3.409 -5.762 2.065 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . rr_1djf 1 . 1 . 87 . 1 1 6 LYS HE2 H -5.442 -5.043 3.181 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . rr_1djf 1 . 1 . 88 . 1 1 6 LYS HE3 H -5.812 -3.909 1.866 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . rr_1djf 1 . 1 . 89 . 1 1 6 LYS HG2 H -2.102 -3.773 2.215 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . rr_1djf 1 . 1 . 90 . 1 1 6 LYS HG3 H -3.450 -3.532 3.328 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . rr_1djf 1 . 1 . 91 . 1 1 6 LYS HZ1 H -5.485 -6.847 1.518 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . rr_1djf 1 . 1 . 92 . 1 1 6 LYS HZ2 H -5.944 -5.731 0.321 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . rr_1djf 1 . 1 . 93 . 1 1 6 LYS HZ3 H -6.982 -6.057 1.626 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . rr_1djf 1 . 1 . 94 . 1 1 6 LYS N N -3.567 -0.002 1.838 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . rr_1djf 1 . 1 . 95 . 1 1 6 LYS NZ N -5.988 -5.955 1.337 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . rr_1djf 1 . 1 . 96 . 1 1 6 LYS O O -0.387 -1.381 1.295 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . rr_1djf 1 . 1 . 97 . 1 1 7 LYS C C 0.298 0.730 -0.693 . . . 1.0 . . . . . . . . . . . . A . 7 LYS C . . . . . . . . . rr_1djf 1 . 1 . 98 . 1 1 7 LYS CA C -0.664 -0.350 -1.206 . . . 1.0 . . . . . . . . . . . . A . 7 LYS CA . . . . . . . . . rr_1djf 1 . 1 . 99 . 1 1 7 LYS CB C -1.354 0.109 -2.495 . . . 1.0 . . . . . . . . . . . . A . 7 LYS CB . . . . . . . . . rr_1djf 1 . 1 . 100 . 1 1 7 LYS CD C -0.865 0.711 -4.874 . . . 1.0 . . . . . . . . . . . . A . 7 LYS CD . . . . . . . . . rr_1djf 1 . 1 . 101 . 1 1 7 LYS CE C 0.136 0.541 -6.024 . . . 1.0 . . . . . . . . . . . . A . 7 LYS CE . . . . . . . . . rr_1djf 1 . 1 . 102 . 1 1 7 LYS CG C -0.438 -0.163 -3.692 . . . 1.0 . . . . . . . . . . . . A . 7 LYS CG . . . . . . . . . rr_1djf 1 . 1 . 103 . 1 1 7 LYS H H -2.683 -0.287 -0.449 . . . 1.0 . . . . . . . . . . . . A . 7 LYS H . . . . . . . . . rr_1djf 1 . 1 . 104 . 1 1 7 LYS HA H -0.136 -1.276 -1.376 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HA . . . . . . . . . rr_1djf 1 . 1 . 105 . 1 1 7 LYS HB2 H -2.280 -0.434 -2.620 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HB2 . . . . . . . . . rr_1djf 1 . 1 . 106 . 1 1 7 LYS HB3 H -1.561 1.167 -2.435 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HB3 . . . . . . . . . rr_1djf 1 . 1 . 107 . 1 1 7 LYS HD2 H -1.851 0.414 -5.203 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HD2 . . . . . . . . . rr_1djf 1 . 1 . 108 . 1 1 7 LYS HD3 H -0.885 1.746 -4.568 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HD3 . . . . . . . . . rr_1djf 1 . 1 . 109 . 1 1 7 LYS HE2 H 0.505 1.507 -6.342 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HE2 . . . . . . . . . rr_1djf 1 . 1 . 110 . 1 1 7 LYS HE3 H 0.954 -0.093 -5.719 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HE3 . . . . . . . . . rr_1djf 1 . 1 . 111 . 1 1 7 LYS HG2 H 0.583 0.068 -3.423 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HG2 . . . . . . . . . rr_1djf 1 . 1 . 112 . 1 1 7 LYS HG3 H -0.510 -1.204 -3.971 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HG3 . . . . . . . . . rr_1djf 1 . 1 . 113 . 1 1 7 LYS HZ1 H 0.002 -0.307 -7.922 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HZ1 . . . . . . . . . rr_1djf 1 . 1 . 114 . 1 1 7 LYS HZ2 H -1.399 0.522 -7.435 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HZ2 . . . . . . . . . rr_1djf 1 . 1 . 115 . 1 1 7 LYS HZ3 H -1.039 -1.006 -6.782 . . . 1.0 . . . . . . . . . . . . A . 7 LYS HZ3 . . . . . . . . . rr_1djf 1 . 1 . 116 . 1 1 7 LYS N N -1.767 -0.551 -0.218 . . . 1.0 . . . . . . . . . . . . A . 7 LYS N . . . . . . . . . rr_1djf 1 . 1 . 117 . 1 1 7 LYS NZ N -0.633 -0.111 -7.123 . . . 1.0 . . . . . . . . . . . . A . 7 LYS NZ . . . . . . . . . rr_1djf 1 . 1 . 118 . 1 1 7 LYS O O 1.497 0.640 -0.875 . . . 1.0 . . . . . . . . . . . . A . 7 LYS O . . . . . . . . . rr_1djf 1 . 1 . 119 . 1 1 8 ALA C C 1.556 2.259 1.611 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_1djf 1 . 1 . 120 . 1 1 8 ALA CA C 0.657 2.826 0.504 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_1djf 1 . 1 . 121 . 1 1 8 ALA CB C -0.301 3.877 1.072 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_1djf 1 . 1 . 122 . 1 1 8 ALA H H -1.195 1.789 0.105 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_1djf 1 . 1 . 123 . 1 1 8 ALA HA H 1.254 3.257 -0.284 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_1djf 1 . 1 . 124 . 1 1 8 ALA HB1 H 0.231 4.804 1.221 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_1djf 1 . 1 . 125 . 1 1 8 ALA HB2 H -0.695 3.532 2.016 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_1djf 1 . 1 . 126 . 1 1 8 ALA HB3 H -1.114 4.035 0.378 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_1djf 1 . 1 . 127 . 1 1 8 ALA N N -0.223 1.745 -0.038 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_1djf 1 . 1 . 128 . 1 1 8 ALA O O 2.724 2.588 1.702 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_1djf 1 . 1 . 129 . 1 1 9 ALA C C 2.937 -0.095 2.953 . . . 1.0 . . . . . . . . . . . . A . 9 ALA C . . . . . . . . . rr_1djf 1 . 1 . 130 . 1 1 9 ALA CA C 1.831 0.792 3.542 . . . 1.0 . . . . . . . . . . . . A . 9 ALA CA . . . . . . . . . rr_1djf 1 . 1 . 131 . 1 1 9 ALA CB C 0.843 -0.048 4.357 . . . 1.0 . . . . . . . . . . . . A . 9 ALA CB . . . . . . . . . rr_1djf 1 . 1 . 132 . 1 1 9 ALA H H 0.073 1.147 2.339 . . . 1.0 . . . . . . . . . . . . A . 9 ALA H . . . . . . . . . rr_1djf 1 . 1 . 133 . 1 1 9 ALA HA H 2.259 1.563 4.163 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HA . . . . . . . . . rr_1djf 1 . 1 . 134 . 1 1 9 ALA HB1 H 1.384 -0.793 4.921 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB1 . . . . . . . . . rr_1djf 1 . 1 . 135 . 1 1 9 ALA HB2 H 0.148 -0.536 3.689 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB2 . . . . . . . . . rr_1djf 1 . 1 . 136 . 1 1 9 ALA HB3 H 0.300 0.593 5.036 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB3 . . . . . . . . . rr_1djf 1 . 1 . 137 . 1 1 9 ALA N N 1.016 1.399 2.444 . . . 1.0 . . . . . . . . . . . . A . 9 ALA N . . . . . . . . . rr_1djf 1 . 1 . 138 . 1 1 9 ALA O O 4.051 -0.113 3.440 . . . 1.0 . . . . . . . . . . . . A . 9 ALA O . . . . . . . . . rr_1djf 1 . 1 . 139 . 1 1 10 LYS C C 4.801 -0.860 0.675 . . . 1.0 . . . . . . . . . . . . A . 10 LYS C . . . . . . . . . rr_1djf 1 . 1 . 140 . 1 1 10 LYS CA C 3.668 -1.706 1.269 . . . 1.0 . . . . . . . . . . . . A . 10 LYS CA . . . . . . . . . rr_1djf 1 . 1 . 141 . 1 1 10 LYS CB C 2.927 -2.470 0.165 . . . 1.0 . . . . . . . . . . . . A . 10 LYS CB . . . . . . . . . rr_1djf 1 . 1 . 142 . 1 1 10 LYS CD C 4.028 -4.159 -1.321 . . . 1.0 . . . . . . . . . . . . A . 10 LYS CD . . . . . . . . . rr_1djf 1 . 1 . 143 . 1 1 10 LYS CE C 4.851 -5.452 -1.313 . . . 1.0 . . . . . . . . . . . . A . 10 LYS CE . . . . . . . . . rr_1djf 1 . 1 . 144 . 1 1 10 LYS CG C 3.463 -3.903 0.079 . . . 1.0 . . . . . . . . . . . . A . 10 LYS CG . . . . . . . . . rr_1djf 1 . 1 . 145 . 1 1 10 LYS H H 1.729 -0.785 1.527 . . . 1.0 . . . . . . . . . . . . A . 10 LYS H . . . . . . . . . rr_1djf 1 . 1 . 146 . 1 1 10 LYS HA H 4.061 -2.396 1.993 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HA . . . . . . . . . rr_1djf 1 . 1 . 147 . 1 1 10 LYS HB2 H 1.870 -2.494 0.390 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HB2 . . . . . . . . . rr_1djf 1 . 1 . 148 . 1 1 10 LYS HB3 H 3.082 -1.973 -0.782 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HB3 . . . . . . . . . rr_1djf 1 . 1 . 149 . 1 1 10 LYS HD2 H 3.214 -4.253 -2.025 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HD2 . . . . . . . . . rr_1djf 1 . 1 . 150 . 1 1 10 LYS HD3 H 4.661 -3.333 -1.610 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HD3 . . . . . . . . . rr_1djf 1 . 1 . 151 . 1 1 10 LYS HE2 H 5.574 -5.430 -0.509 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HE2 . . . . . . . . . rr_1djf 1 . 1 . 152 . 1 1 10 LYS HE3 H 4.204 -6.310 -1.215 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HE3 . . . . . . . . . rr_1djf 1 . 1 . 153 . 1 1 10 LYS HG2 H 4.244 -4.041 0.814 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HG2 . . . . . . . . . rr_1djf 1 . 1 . 154 . 1 1 10 LYS HG3 H 2.660 -4.599 0.274 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HG3 . . . . . . . . . rr_1djf 1 . 1 . 155 . 1 1 10 LYS HZ1 H 6.215 -6.277 -2.654 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HZ1 . . . . . . . . . rr_1djf 1 . 1 . 156 . 1 1 10 LYS HZ2 H 6.061 -4.590 -2.777 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HZ2 . . . . . . . . . rr_1djf 1 . 1 . 157 . 1 1 10 LYS HZ3 H 4.844 -5.606 -3.393 . . . 1.0 . . . . . . . . . . . . A . 10 LYS HZ3 . . . . . . . . . rr_1djf 1 . 1 . 158 . 1 1 10 LYS N N 2.635 -0.824 1.902 . . . 1.0 . . . . . . . . . . . . A . 10 LYS N . . . . . . . . . rr_1djf 1 . 1 . 159 . 1 1 10 LYS NZ N 5.544 -5.484 -2.634 . . . 1.0 . . . . . . . . . . . . A . 10 LYS NZ . . . . . . . . . rr_1djf 1 . 1 . 160 . 1 1 10 LYS O O 5.948 -1.262 0.669 . . . 1.0 . . . . . . . . . . . . A . 10 LYS O . . . . . . . . . rr_1djf 1 . 1 . 161 . 1 1 11 LYS C C 6.372 1.829 0.714 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . rr_1djf 1 . 1 . 162 . 1 1 11 LYS CA C 5.531 1.199 -0.404 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . rr_1djf 1 . 1 . 163 . 1 1 11 LYS CB C 4.757 2.277 -1.170 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . rr_1djf 1 . 1 . 164 . 1 1 11 LYS CD C 4.907 4.039 -2.940 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . rr_1djf 1 . 1 . 165 . 1 1 11 LYS CE C 5.313 4.049 -4.418 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . rr_1djf 1 . 1 . 166 . 1 1 11 LYS CG C 5.676 2.940 -2.201 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . rr_1djf 1 . 1 . 167 . 1 1 11 LYS H H 3.550 0.606 0.210 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . rr_1djf 1 . 1 . 168 . 1 1 11 LYS HA H 6.160 0.642 -1.082 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . rr_1djf 1 . 1 . 169 . 1 1 11 LYS HB2 H 3.916 1.825 -1.676 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . rr_1djf 1 . 1 . 170 . 1 1 11 LYS HB3 H 4.400 3.025 -0.477 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . rr_1djf 1 . 1 . 171 . 1 1 11 LYS HD2 H 3.846 3.852 -2.859 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . rr_1djf 1 . 1 . 172 . 1 1 11 LYS HD3 H 5.138 4.998 -2.499 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . rr_1djf 1 . 1 . 173 . 1 1 11 LYS HE2 H 6.271 4.538 -4.539 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . rr_1djf 1 . 1 . 174 . 1 1 11 LYS HE3 H 5.353 3.042 -4.804 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . rr_1djf 1 . 1 . 175 . 1 1 11 LYS HG2 H 6.530 3.372 -1.697 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . rr_1djf 1 . 1 . 176 . 1 1 11 LYS HG3 H 6.015 2.200 -2.911 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . rr_1djf 1 . 1 . 177 . 1 1 11 LYS HZ1 H 4.557 5.061 -6.076 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . rr_1djf 1 . 1 . 178 . 1 1 11 LYS HZ2 H 4.043 5.696 -4.587 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ2 . . . . . . . . . rr_1djf 1 . 1 . 179 . 1 1 11 LYS HZ3 H 3.378 4.245 -5.170 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ3 . . . . . . . . . rr_1djf 1 . 1 . 180 . 1 1 11 LYS N N 4.482 0.310 0.184 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . rr_1djf 1 . 1 . 181 . 1 1 11 LYS NZ N 4.242 4.821 -5.115 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . rr_1djf 1 . 1 . 182 . 1 1 11 LYS O O 7.566 1.999 0.575 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . rr_1djf 1 . 1 . 183 . 1 1 12 LEU C C 7.458 1.741 3.601 . . . 1.0 . . . . . . . . . . . . A . 12 LEU C . . . . . . . . . rr_1djf 1 . 1 . 184 . 1 1 12 LEU CA C 6.521 2.777 2.957 . . . 1.0 . . . . . . . . . . . . A . 12 LEU CA . . . . . . . . . rr_1djf 1 . 1 . 185 . 1 1 12 LEU CB C 5.454 3.230 3.959 . . . 1.0 . . . . . . . . . . . . A . 12 LEU CB . . . . . . . . . rr_1djf 1 . 1 . 186 . 1 1 12 LEU CD1 C 5.977 5.676 4.046 . . . 1.0 . . . . . . . . . . . . A . 12 LEU CD1 . . . . . . . . . rr_1djf 1 . 1 . 187 . 1 1 12 LEU CD2 C 5.158 4.498 6.091 . . . 1.0 . . . . . . . . . . . . A . 12 LEU CD2 . . . . . . . . . rr_1djf 1 . 1 . 188 . 1 1 12 LEU CG C 6.012 4.361 4.828 . . . 1.0 . . . . . . . . . . . . A . 12 LEU CG . . . . . . . . . rr_1djf 1 . 1 . 189 . 1 1 12 LEU H H 4.792 2.011 1.912 . . . 1.0 . . . . . . . . . . . . A . 12 LEU H . . . . . . . . . rr_1djf 1 . 1 . 190 . 1 1 12 LEU HA H 7.086 3.628 2.612 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HA . . . . . . . . . rr_1djf 1 . 1 . 191 . 1 1 12 LEU HB2 H 4.584 3.583 3.423 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HB2 . . . . . . . . . rr_1djf 1 . 1 . 192 . 1 1 12 LEU HB3 H 5.176 2.398 4.589 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HB3 . . . . . . . . . rr_1djf 1 . 1 . 193 . 1 1 12 LEU HD11 H 6.249 6.491 4.700 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD11 . . . . . . . . . rr_1djf 1 . 1 . 194 . 1 1 12 LEU HD12 H 4.981 5.840 3.661 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD12 . . . . . . . . . rr_1djf 1 . 1 . 195 . 1 1 12 LEU HD13 H 6.677 5.625 3.225 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD13 . . . . . . . . . rr_1djf 1 . 1 . 196 . 1 1 12 LEU HD21 H 5.160 3.563 6.632 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD21 . . . . . . . . . rr_1djf 1 . 1 . 197 . 1 1 12 LEU HD22 H 4.145 4.752 5.816 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD22 . . . . . . . . . rr_1djf 1 . 1 . 198 . 1 1 12 LEU HD23 H 5.566 5.277 6.719 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HD23 . . . . . . . . . rr_1djf 1 . 1 . 199 . 1 1 12 LEU HG H 7.032 4.133 5.104 . . . 1.0 . . . . . . . . . . . . A . 12 LEU HG . . . . . . . . . rr_1djf 1 . 1 . 200 . 1 1 12 LEU N N 5.757 2.166 1.823 . . . 1.0 . . . . . . . . . . . . A . 12 LEU N . . . . . . . . . rr_1djf 1 . 1 . 201 . 1 1 12 LEU O O 8.461 2.090 4.195 . . . 1.0 . . . . . . . . . . . . A . 12 LEU O . . . . . . . . . rr_1djf 1 . 1 . 202 . 1 1 13 ALA C C 9.161 -0.937 3.141 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_1djf 1 . 1 . 203 . 1 1 13 ALA CA C 8.010 -0.582 4.094 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_1djf 1 . 1 . 204 . 1 1 13 ALA CB C 7.091 -1.789 4.301 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_1djf 1 . 1 . 205 . 1 1 13 ALA H H 6.324 0.214 3.008 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_1djf 1 . 1 . 206 . 1 1 13 ALA HA H 8.398 -0.249 5.044 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_1djf 1 . 1 . 207 . 1 1 13 ALA HB1 H 6.994 -2.331 3.372 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_1djf 1 . 1 . 208 . 1 1 13 ALA HB2 H 6.117 -1.450 4.623 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_1djf 1 . 1 . 209 . 1 1 13 ALA HB3 H 7.513 -2.438 5.054 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_1djf 1 . 1 . 210 . 1 1 13 ALA N N 7.138 0.473 3.490 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_1djf 1 . 1 . 211 . 1 1 13 ALA O O 10.256 -1.243 3.572 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_1djf 1 . 1 . 212 . 1 1 14 GLU C C 10.766 0.031 0.468 . . . 1.0 . . . . . . . . . . . . A . 14 GLU C . . . . . . . . . rr_1djf 1 . 1 . 213 . 1 1 14 GLU CA C 9.998 -1.235 0.872 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CA . . . . . . . . . rr_1djf 1 . 1 . 214 . 1 1 14 GLU CB C 9.270 -1.827 -0.341 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CB . . . . . . . . . rr_1djf 1 . 1 . 215 . 1 1 14 GLU CD C 8.006 -3.829 -1.171 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CD . . . . . . . . . rr_1djf 1 . 1 . 216 . 1 1 14 GLU CG C 8.518 -3.096 0.074 . . . 1.0 . . . . . . . . . . . . A . 14 GLU CG . . . . . . . . . rr_1djf 1 . 1 . 217 . 1 1 14 GLU H H 8.027 -0.649 1.530 . . . 1.0 . . . . . . . . . . . . A . 14 GLU H . . . . . . . . . rr_1djf 1 . 1 . 218 . 1 1 14 GLU HA H 10.672 -1.967 1.289 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HA . . . . . . . . . rr_1djf 1 . 1 . 219 . 1 1 14 GLU HB2 H 8.568 -1.102 -0.727 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HB2 . . . . . . . . . rr_1djf 1 . 1 . 220 . 1 1 14 GLU HB3 H 9.990 -2.073 -1.108 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HB3 . . . . . . . . . rr_1djf 1 . 1 . 221 . 1 1 14 GLU HG2 H 9.184 -3.743 0.624 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HG2 . . . . . . . . . rr_1djf 1 . 1 . 222 . 1 1 14 GLU HG3 H 7.680 -2.828 0.699 . . . 1.0 . . . . . . . . . . . . A . 14 GLU HG3 . . . . . . . . . rr_1djf 1 . 1 . 223 . 1 1 14 GLU N N 8.919 -0.898 1.853 . . . 1.0 . . . . . . . . . . . . A . 14 GLU N . . . . . . . . . rr_1djf 1 . 1 . 224 . 1 1 14 GLU O O 11.982 0.073 0.521 . . . 1.0 . . . . . . . . . . . . A . 14 GLU O . . . . . . . . . rr_1djf 1 . 1 . 225 . 1 1 14 GLU OE1 O 7.198 -3.257 -1.887 . . . 1.0 . . . . . . . . . . . . A . 14 GLU OE1 . . . . . . . . . rr_1djf 1 . 1 . 226 . 1 1 14 GLU OE2 O 8.424 -4.954 -1.384 . . . 1.0 . . . . . . . . . . . . A . 14 GLU OE2 . . . . . . . . . rr_1djf 1 . 1 . 227 . 1 1 15 SER C C 10.942 3.249 0.850 . . . 1.0 . . . . . . . . . . . . A . 15 SER C . . . . . . . . . rr_1djf 1 . 1 . 228 . 1 1 15 SER CA C 10.735 2.325 -0.358 . . . 1.0 . . . . . . . . . . . . A . 15 SER CA . . . . . . . . . rr_1djf 1 . 1 . 229 . 1 1 15 SER CB C 9.784 2.971 -1.372 . . . 1.0 . . . . . . . . . . . . A . 15 SER CB . . . . . . . . . rr_1djf 1 . 1 . 230 . 1 1 15 SER H H 9.083 0.991 0.025 . . . 1.0 . . . . . . . . . . . . A . 15 SER H . . . . . . . . . rr_1djf 1 . 1 . 231 . 1 1 15 SER HA H 11.680 2.108 -0.830 . . . 1.0 . . . . . . . . . . . . A . 15 SER HA . . . . . . . . . rr_1djf 1 . 1 . 232 . 1 1 15 SER HB2 H 9.023 3.527 -0.851 . . . 1.0 . . . . . . . . . . . . A . 15 SER HB2 . . . . . . . . . rr_1djf 1 . 1 . 233 . 1 1 15 SER HB3 H 10.344 3.644 -2.008 . . . 1.0 . . . . . . . . . . . . A . 15 SER HB3 . . . . . . . . . rr_1djf 1 . 1 . 234 . 1 1 15 SER HG H 9.296 2.177 -3.085 . . . 1.0 . . . . . . . . . . . . A . 15 SER HG . . . . . . . . . rr_1djf 1 . 1 . 235 . 1 1 15 SER N N 10.061 1.056 0.061 . . . 1.0 . . . . . . . . . . . . A . 15 SER N . . . . . . . . . rr_1djf 1 . 1 . 236 . 1 1 15 SER O O 12.031 3.781 0.981 . . . 1.0 . . . . . . . . . . . . A . 15 SER O . . . . . . . . . rr_1djf 1 . 1 . 237 . 1 1 15 SER OXT O 10.008 3.411 1.622 . . . 1.0 . . . . . . . . . . . . A . 15 SER OXT . . . . . . . . . rr_1djf 1 . 1 . 238 . 1 1 15 SER OG O 9.163 1.959 -2.161 . . . 1.0 . . . . . . . . . . . . A . 15 SER OG . . . . . . . . . rr_1djf 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_1djf _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 1djf.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1djf 1 1 1djf.mr . . n/a 2 comment 'Not applicable' 'Not applicable' 0 rr_1djf 1 1 1djf.mr . . XPLOR/CNS 3 distance NOE simple 126 rr_1djf 1 1 1djf.mr . . XPLOR/CNS 4 'dihedral angle' 'Not applicable' 'Not applicable' 10 rr_1djf 1 1 1djf.mr . . 'MR format' 5 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1djf 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID rr_1djf _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 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_1djf 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 1 1 GLN HA H . . . 1 1 2 2 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 1 GLN HA . . A . 2 ALA H . . . 1 . HA . . . . . 2 . HN . . rr_1djf 1 2 1 . . 1 1 2 2 ALA H H . . . 1 1 1 1 GLN HB2 H . . . . . 5.0 1.8 5.5 . . . . . A . 2 ALA H . . A . 1 GLN HB2 . . . 2 . HN . . . . . 1 . HB2 . . rr_1djf 1 3 1 . . 1 1 2 2 ALA H H . . . 1 1 3 3 PRO HD3 H . . . . . 5.0 1.8 5.5 . . . . . A . 2 ALA H . . A . 3 PRO HD3 . . . 2 . HN . . . . . 3 . HD1 . . rr_1djf 1 4 1 . . 1 1 2 2 ALA H H . . . 1 1 3 3 PRO HD2 H . . . . . 3.9 1.8 4.3 . . . . . A . 2 ALA H . . A . 3 PRO HD2 . . . 2 . HN . . . . . 3 . HD2 . . rr_1djf 1 5 1 . . 1 1 3 3 PRO HD3 H . . . 1 1 2 2 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 3 PRO HD3 . . A . 2 ALA HA . . . 3 . HD1 . . . . . 2 . HA . . rr_1djf 1 6 1 . . 1 1 3 3 PRO HD2 H . . . 1 1 2 2 ALA HA H . . . . . 5.0 1.8 5.5 . . . . . A . 3 PRO HD2 . . A . 2 ALA HA . . . 3 . HD2 . . . . . 2 . HA . . rr_1djf 1 7 1 OR . 1 1 2 2 ALA MB H . . . 1 1 3 3 PRO HG2 H . . . . . 3.9 1.8 6.3 . . . . . A . 2 ALA MB . . A . 3 PRO HG2 . . . 2 . HB# . . . . . 3 . HG# . . rr_1djf 1 7 2 OR . 1 1 2 2 ALA MB H . . . 1 1 3 3 PRO HG3 H . . . . . 3.9 1.8 6.3 . . . . . A . 2 ALA MB . . A . 3 PRO HG3 . . . 2 . HB# . . . . . 3 . HG# . . rr_1djf 1 8 1 . . 1 1 3 3 PRO HD3 H . . . 1 1 2 2 ALA MB H . . . . . 3.9 1.8 5.3 . . . . . A . 3 PRO HD3 . . A . 2 ALA MB . . . 3 . HD1 . . . . . 2 . HB# . . rr_1djf 1 9 1 . . 1 1 3 3 PRO HD2 H . . . 1 1 2 2 ALA MB H . . . . . 3.9 1.8 5.3 . . . . . A . 3 PRO HD2 . . A . 2 ALA MB . . . 3 . HD2 . . . . . 2 . HB# . . rr_1djf 1 10 1 . . 1 1 3 3 PRO HA H . . . 1 1 4 4 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 3 PRO HA . . A . 4 ALA H . . . 3 . HA . . . . . 4 . HN . . rr_1djf 1 11 1 . . 1 1 4 4 ALA H H . . . 1 1 3 3 PRO HB3 H . . . . . 5.0 1.8 5.5 . . . . . A . 4 ALA H . . A . 3 PRO HB3 . . . 4 . HN . . . . . 3 . HB1 . . rr_1djf 1 12 1 . . 1 1 4 4 ALA H H . . . 1 1 3 3 PRO HB2 H . . . . . 3.9 1.8 4.3 . . . . . A . 4 ALA H . . A . 3 PRO HB2 . . . 4 . HN . . . . . 3 . HB2 . . rr_1djf 1 13 1 . . 1 1 3 3 PRO HD3 H . . . 1 1 4 4 ALA H H . . . . . 5.0 1.8 5.5 . . . . . A . 3 PRO HD3 . . A . 4 ALA H . . . 3 . HD1 . . . . . 4 . HN . . rr_1djf 1 14 1 . . 1 1 3 3 PRO HD2 H . . . 1 1 4 4 ALA H H . . . . . 3.9 1.8 4.3 . . . . . A . 3 PRO HD2 . . A . 4 ALA H . . . 3 . HD2 . . . . . 4 . HN . . rr_1djf 1 15 1 OR . 1 1 4 4 ALA H H . . . 1 1 3 3 PRO HG2 H . . . . . 5.0 1.8 6.5 . . . . . A . 4 ALA H . . A . 3 PRO HG2 . . . 4 . HN . . . . . 3 . HG# . . rr_1djf 1 15 2 OR . 1 1 3 3 PRO HG3 H . . . 1 1 4 4 ALA H H . . . . . 5.0 1.8 6.5 . . . . . A . 3 PRO HG3 . . A . 4 ALA H . . . 3 . HG# . . . . . 4 . HN . . rr_1djf 1 16 1 . . 1 1 3 3 PRO HB3 H . . . 1 1 5 5 TYR H H . . . . . 6.0 1.8 6.5 . . . . . A . 3 PRO HB3 . . A . 5 TYR H . . . 3 . HB1 . . . . . 5 . HN . . rr_1djf 1 17 1 . . 1 1 3 3 PRO HB3 H . . . 1 1 5 5 TYR QD H . . . . . 6.0 1.8 8.5 . . . . . A . 3 PRO HB3 . . A . 5 TYR QD . . . 3 . HB1 . . . . . 5 . HD* . . rr_1djf 1 18 1 . . 1 1 3 3 PRO HB3 H . . . 1 1 5 5 TYR QE H . . . . . 6.0 1.8 8.5 . . . . . A . 3 PRO HB3 . . A . 5 TYR QE . . . 3 . HB1 . . . . . 5 . HE* . . rr_1djf 1 19 1 OR . 1 1 5 5 TYR H H . . . 1 1 3 3 PRO HG2 H . . . . . 6.0 1.8 7.5 . . . . . A . 5 TYR H . . A . 3 PRO HG2 . . . 5 . HN . . . . . 3 . HG# . . rr_1djf 1 19 2 OR . 1 1 3 3 PRO HG3 H . . . 1 1 5 5 TYR H H . . . . . 6.0 1.8 7.5 . . . . . A . 3 PRO HG3 . . A . 5 TYR H . . . 3 . HG# . . . . . 5 . HN . . rr_1djf 1 20 1 OR . 1 1 5 5 TYR QD H . . . 1 1 3 3 PRO HG2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QD . . A . 3 PRO HG2 . . . 5 . HD* . . . . . 3 . HG# . . rr_1djf 1 20 2 OR . 1 1 3 3 PRO HG3 H . . . 1 1 5 5 TYR QD H . . . . . 6.0 1.8 9.5 . . . . . A . 3 PRO HG3 . . A . 5 TYR QD . . . 3 . HG# . . . . . 5 . HD* . . rr_1djf 1 21 1 OR . 1 1 5 5 TYR QE H . . . 1 1 3 3 PRO HG2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 3 PRO HG2 . . . 5 . HE* . . . . . 3 . HG# . . rr_1djf 1 21 2 OR . 1 1 3 3 PRO HG3 H . . . 1 1 5 5 TYR QE H . . . . . 6.0 1.8 9.5 . . . . . A . 3 PRO HG3 . . A . 5 TYR QE . . . 3 . HG# . . . . . 5 . HE* . . rr_1djf 1 22 1 OR . 1 1 3 3 PRO HD2 H . . . 1 1 6 6 LYS HB2 H . . . . . 5.0 1.8 6.5 . . . . . A . 3 PRO HD2 . . A . 6 LYS HB2 . . . 3 . HD2 . . . . . 6 . HB# . . rr_1djf 1 22 2 OR . 1 1 3 3 PRO HD2 H . . . 1 1 6 6 LYS HB3 H . . . . . 5.0 1.8 6.5 . . . . . A . 3 PRO HD2 . . A . 6 LYS HB3 . . . 3 . HD2 . . . . . 6 . HB# . . rr_1djf 1 23 1 OR . 1 1 3 3 PRO HD2 H . . . 1 1 6 6 LYS HD2 H . . . . . 6.0 1.8 7.5 . . . . . A . 3 PRO HD2 . . A . 6 LYS HD2 . . . 3 . HD2 . . . . . 6 . HD# . . rr_1djf 1 23 2 OR . 1 1 3 3 PRO HD2 H . . . 1 1 6 6 LYS HD3 H . . . . . 6.0 1.8 7.5 . . . . . A . 3 PRO HD2 . . A . 6 LYS HD3 . . . 3 . HD2 . . . . . 6 . HD# . . rr_1djf 1 24 1 . . 1 1 3 3 PRO HB3 H . . . 1 1 6 6 LYS H H . . . . . 6.0 1.8 6.5 . . . . . A . 3 PRO HB3 . . A . 6 LYS H . . . 3 . HB1 . . . . . 6 . HN . . rr_1djf 1 25 1 OR . 1 1 6 6 LYS H H . . . 1 1 3 3 PRO HG2 H . . . . . 6.0 1.8 7.5 . . . . . A . 6 LYS H . . A . 3 PRO HG2 . . . 6 . HN . . . . . 3 . HG# . . rr_1djf 1 25 2 OR . 1 1 3 3 PRO HG3 H . . . 1 1 6 6 LYS H H . . . . . 6.0 1.8 7.5 . . . . . A . 3 PRO HG3 . . A . 6 LYS H . . . 3 . HG# . . . . . 6 . HN . . rr_1djf 1 26 1 . . 1 1 4 4 ALA H H . . . 1 1 5 5 TYR H H . . . . . 2.8 1.8 3.1 . . . . . A . 4 ALA H . . A . 5 TYR H . . . 4 . HN . . . . . 5 . HN . . rr_1djf 1 27 1 . . 1 1 5 5 TYR H H . . . 1 1 4 4 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 5 TYR H . . A . 4 ALA HA . . . 5 . HN . . . . . 4 . HA . . rr_1djf 1 28 1 . . 1 1 5 5 TYR H H . . . 1 1 4 4 ALA MB H . . . . . 2.8 1.8 4.1 . . . . . A . 5 TYR H . . A . 4 ALA MB . . . 5 . HN . . . . . 4 . HB# . . rr_1djf 1 29 1 OR . 1 1 4 4 ALA MB H . . . 1 1 5 5 TYR HB2 H . . . . . 3.9 1.8 6.3 . . . . . A . 4 ALA MB . . A . 5 TYR HB2 . . . 4 . HB# . . . . . 5 . HB# . . rr_1djf 1 29 2 OR . 1 1 4 4 ALA MB H . . . 1 1 5 5 TYR HB3 H . . . . . 3.9 1.8 6.3 . . . . . A . 4 ALA MB . . A . 5 TYR HB3 . . . 4 . HB# . . . . . 5 . HB# . . rr_1djf 1 30 1 . . 1 1 5 5 TYR QD H . . . 1 1 4 4 ALA MB H . . . . . 3.9 1.8 7.3 . . . . . A . 5 TYR QD . . A . 4 ALA MB . . . 5 . HD* . . . . . 4 . HB# . . rr_1djf 1 31 1 . . 1 1 6 6 LYS H H . . . 1 1 4 4 ALA HA H . . . . . 5.0 1.8 5.5 . . . . . A . 6 LYS H . . A . 4 ALA HA . . . 6 . HN . . . . . 4 . HA . . rr_1djf 1 32 1 . . 1 1 4 4 ALA HA H . . . 1 1 7 7 LYS H H . . . . . 3.9 1.8 4.3 . . . . . A . 4 ALA HA . . A . 7 LYS H . . . 4 . HA . . . . . 7 . HN . . rr_1djf 1 33 1 . . 1 1 5 5 TYR H H . . . 1 1 6 6 LYS H H . . . . . 2.8 1.8 3.1 . . . . . A . 5 TYR H . . A . 6 LYS H . . . 5 . HN . . . . . 6 . HN . . rr_1djf 1 34 1 . . 1 1 6 6 LYS H H . . . 1 1 5 5 TYR HA H . . . . . 3.9 1.8 4.3 . . . . . A . 6 LYS H . . A . 5 TYR HA . . . 6 . HN . . . . . 5 . HA . . rr_1djf 1 35 1 OR . 1 1 6 6 LYS H H . . . 1 1 5 5 TYR HB2 H . . . . . 2.8 1.8 4.1 . . . . . A . 6 LYS H . . A . 5 TYR HB2 . . . 6 . HN . . . . . 5 . HB# . . rr_1djf 1 35 2 OR . 1 1 6 6 LYS H H . . . 1 1 5 5 TYR HB3 H . . . . . 2.8 1.8 4.1 . . . . . A . 6 LYS H . . A . 5 TYR HB3 . . . 6 . HN . . . . . 5 . HB# . . rr_1djf 1 36 1 OR . 1 1 5 5 TYR HB2 H . . . 1 1 6 6 LYS HB2 H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR HB2 . . A . 6 LYS HB2 . . . 5 . HB# . . . . . 6 . HB# . . rr_1djf 1 36 2 OR . 1 1 5 5 TYR HB3 H . . . 1 1 6 6 LYS HB2 H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR HB3 . . A . 6 LYS HB2 . . . 5 . HB# . . . . . 6 . HB# . . rr_1djf 1 36 3 OR . 1 1 6 6 LYS HB3 H . . . 1 1 5 5 TYR HB2 H . . . . . 5.0 1.8 7.5 . . . . . A . 6 LYS HB3 . . A . 5 TYR HB2 . . . 6 . HB# . . . . . 5 . HB# . . rr_1djf 1 36 4 OR . 1 1 6 6 LYS HB3 H . . . 1 1 5 5 TYR HB3 H . . . . . 5.0 1.8 7.5 . . . . . A . 6 LYS HB3 . . A . 5 TYR HB3 . . . 6 . HB# . . . . . 5 . HB# . . rr_1djf 1 37 1 OR . 1 1 5 5 TYR HB3 H . . . 1 1 6 6 LYS HE2 H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR HB3 . . A . 6 LYS HE2 . . . 5 . HB# . . . . . 6 . HE# . . rr_1djf 1 37 2 OR . 1 1 5 5 TYR HB2 H . . . 1 1 6 6 LYS HE2 H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR HB2 . . A . 6 LYS HE2 . . . 5 . HB# . . . . . 6 . HE# . . rr_1djf 1 37 3 OR . 1 1 6 6 LYS HE3 H . . . 1 1 5 5 TYR HB2 H . . . . . 5.0 1.8 7.5 . . . . . A . 6 LYS HE3 . . A . 5 TYR HB2 . . . 6 . HE# . . . . . 5 . HB# . . rr_1djf 1 37 4 OR . 1 1 5 5 TYR HB3 H . . . 1 1 6 6 LYS HE3 H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR HB3 . . A . 6 LYS HE3 . . . 5 . HB# . . . . . 6 . HE# . . rr_1djf 1 38 1 . . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS H H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR QD . . A . 6 LYS H . . . 5 . HD* . . . . . 6 . HN . . rr_1djf 1 39 1 . . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HA H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR QD . . A . 6 LYS HA . . . 5 . HD* . . . . . 6 . HA . . rr_1djf 1 40 1 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HB2 H . . . . . 5.0 1.8 8.5 . . . . . A . 5 TYR QD . . A . 6 LYS HB2 . . . 5 . HD* . . . . . 6 . HB# . . rr_1djf 1 40 2 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HB3 H . . . . . 5.0 1.8 8.5 . . . . . A . 5 TYR QD . . A . 6 LYS HB3 . . . 5 . HD* . . . . . 6 . HB# . . rr_1djf 1 41 1 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HD2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QD . . A . 6 LYS HD2 . . . 5 . HD* . . . . . 6 . HD# . . rr_1djf 1 41 2 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HD3 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QD . . A . 6 LYS HD3 . . . 5 . HD* . . . . . 6 . HD# . . rr_1djf 1 42 1 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HE2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QD . . A . 6 LYS HE2 . . . 5 . HD* . . . . . 6 . HE# . . rr_1djf 1 42 2 OR . 1 1 5 5 TYR QD H . . . 1 1 6 6 LYS HE3 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QD . . A . 6 LYS HE3 . . . 5 . HD* . . . . . 6 . HE# . . rr_1djf 1 43 1 . . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS H H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR QE . . A . 6 LYS H . . . 5 . HE* . . . . . 6 . HN . . rr_1djf 1 44 1 . . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HA H . . . . . 5.0 1.8 7.5 . . . . . A . 5 TYR QE . . A . 6 LYS HA . . . 5 . HE* . . . . . 6 . HA . . rr_1djf 1 45 1 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HB2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HB2 . . . 5 . HE* . . . . . 6 . HB# . . rr_1djf 1 45 2 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HB3 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HB3 . . . 5 . HE* . . . . . 6 . HB# . . rr_1djf 1 46 1 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HD2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HD2 . . . 5 . HE* . . . . . 6 . HD# . . rr_1djf 1 46 2 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HD3 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HD3 . . . 5 . HE* . . . . . 6 . HD# . . rr_1djf 1 47 1 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HE2 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HE2 . . . 5 . HE* . . . . . 6 . HE# . . rr_1djf 1 47 2 OR . 1 1 5 5 TYR QE H . . . 1 1 6 6 LYS HE3 H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 6 LYS HE3 . . . 5 . HE* . . . . . 6 . HE# . . rr_1djf 1 48 1 . . 1 1 5 5 TYR H H . . . 1 1 7 7 LYS H H . . . . . 5.0 1.8 5.5 . . . . . A . 5 TYR H . . A . 7 LYS H . . . 5 . HN . . . . . 7 . HN . . rr_1djf 1 49 1 . . 1 1 7 7 LYS H H . . . 1 1 5 5 TYR HA H . . . . . 5.0 1.8 5.5 . . . . . A . 7 LYS H . . A . 5 TYR HA . . . 7 . HN . . . . . 5 . HA . . rr_1djf 1 50 1 OR . 1 1 7 7 LYS H H . . . 1 1 5 5 TYR HB2 H . . . . . 5.0 1.8 6.5 . . . . . A . 7 LYS H . . A . 5 TYR HB2 . . . 7 . HN . . . . . 5 . HB# . . rr_1djf 1 50 2 OR . 1 1 5 5 TYR HB3 H . . . 1 1 7 7 LYS H H . . . . . 5.0 1.8 6.5 . . . . . A . 5 TYR HB3 . . A . 7 LYS H . . . 5 . HB# . . . . . 7 . HN . . rr_1djf 1 51 1 . . 1 1 5 5 TYR HA H . . . 1 1 8 8 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 5 TYR HA . . A . 8 ALA H . . . 5 . HA . . . . . 8 . HN . . rr_1djf 1 52 1 . . 1 1 5 5 TYR HA H . . . 1 1 8 8 ALA MB H . . . . . 2.8 1.8 4.1 . . . . . A . 5 TYR HA . . A . 8 ALA MB . . . 5 . HA . . . . . 8 . HB# . . rr_1djf 1 53 1 OR . 1 1 8 8 ALA MB H . . . 1 1 5 5 TYR HB2 H . . . . . 3.9 1.8 6.3 . . . . . A . 8 ALA MB . . A . 5 TYR HB2 . . . 8 . HB# . . . . . 5 . HB# . . rr_1djf 1 53 2 OR . 1 1 5 5 TYR HB3 H . . . 1 1 8 8 ALA MB H . . . . . 3.9 1.8 6.3 . . . . . A . 5 TYR HB3 . . A . 8 ALA MB . . . 5 . HB# . . . . . 8 . HB# . . rr_1djf 1 54 1 . . 1 1 5 5 TYR QD H . . . 1 1 8 8 ALA MB H . . . . . 5.0 1.8 8.5 . . . . . A . 5 TYR QD . . A . 8 ALA MB . . . 5 . HD* . . . . . 8 . HB# . . rr_1djf 1 55 1 . . 1 1 5 5 TYR QE H . . . 1 1 8 8 ALA MB H . . . . . 6.0 1.8 9.5 . . . . . A . 5 TYR QE . . A . 8 ALA MB . . . 5 . HE* . . . . . 8 . HB# . . rr_1djf 1 56 1 . . 1 1 5 5 TYR HA H . . . 1 1 9 9 ALA H H . . . . . 5.0 1.8 5.5 . . . . . A . 5 TYR HA . . A . 9 ALA H . . . 5 . HA . . . . . 9 . HN . . rr_1djf 1 57 1 . . 1 1 6 6 LYS H H . . . 1 1 7 7 LYS H H . . . . . 2.8 1.8 3.1 . . . . . A . 6 LYS H . . A . 7 LYS H . . . 6 . HN . . . . . 7 . HN . . rr_1djf 1 58 1 . . 1 1 7 7 LYS H H . . . 1 1 6 6 LYS HA H . . . . . 3.9 1.8 4.3 . . . . . A . 7 LYS H . . A . 6 LYS HA . . . 7 . HN . . . . . 6 . HA . . rr_1djf 1 59 1 OR . 1 1 7 7 LYS H H . . . 1 1 6 6 LYS HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 7 LYS H . . A . 6 LYS HB2 . . . 7 . HN . . . . . 6 . HB# . . rr_1djf 1 59 2 OR . 1 1 6 6 LYS HB3 H . . . 1 1 7 7 LYS H H . . . . . 3.9 1.8 5.3 . . . . . A . 6 LYS HB3 . . A . 7 LYS H . . . 6 . HB# . . . . . 7 . HN . . rr_1djf 1 60 1 . . 1 1 6 6 LYS H H . . . 1 1 8 8 ALA H H . . . . . 5.0 1.8 5.5 . . . . . A . 6 LYS H . . A . 8 ALA H . . . 6 . HN . . . . . 8 . HN . . rr_1djf 1 61 1 . . 1 1 7 7 LYS H H . . . 1 1 8 8 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 7 LYS H . . A . 8 ALA H . . . 7 . HN . . . . . 8 . HN . . rr_1djf 1 62 1 . . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HA H . . . . . 3.9 1.8 4.3 . . . . . A . 8 ALA H . . A . 7 LYS HA . . . 8 . HN . . . . . 7 . HA . . rr_1djf 1 63 1 OR . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HB2 H . . . . . 2.8 1.8 4.1 . . . . . A . 8 ALA H . . A . 7 LYS HB2 . . . 8 . HN . . . . . 7 . HB# . . rr_1djf 1 63 2 OR . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HB3 H . . . . . 2.8 1.8 4.1 . . . . . A . 8 ALA H . . A . 7 LYS HB3 . . . 8 . HN . . . . . 7 . HB# . . rr_1djf 1 64 1 . . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HG3 H . . . . . 5.0 1.8 5.5 . . . . . A . 8 ALA H . . A . 7 LYS HG3 . . . 8 . HN . . . . . 7 . HG1 . . rr_1djf 1 65 1 OR . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HD2 H . . . . . 5.0 1.8 6.5 . . . . . A . 8 ALA H . . A . 7 LYS HD2 . . . 8 . HN . . . . . 7 . HD# . . rr_1djf 1 65 2 OR . 1 1 8 8 ALA H H . . . 1 1 7 7 LYS HD3 H . . . . . 5.0 1.8 6.5 . . . . . A . 8 ALA H . . A . 7 LYS HD3 . . . 8 . HN . . . . . 7 . HD# . . rr_1djf 1 66 1 . . 1 1 7 7 LYS H H . . . 1 1 9 9 ALA H H . . . . . 5.0 1.8 5.5 . . . . . A . 7 LYS H . . A . 9 ALA H . . . 7 . HN . . . . . 9 . HN . . rr_1djf 1 67 1 OR . 1 1 9 9 ALA H H . . . 1 1 7 7 LYS HB2 H . . . . . 5.0 1.8 6.5 . . . . . A . 9 ALA H . . A . 7 LYS HB2 . . . 9 . HN . . . . . 7 . HB# . . rr_1djf 1 67 2 OR . 1 1 9 9 ALA H H . . . 1 1 7 7 LYS HB3 H . . . . . 5.0 1.8 6.5 . . . . . A . 9 ALA H . . A . 7 LYS HB3 . . . 9 . HN . . . . . 7 . HB# . . rr_1djf 1 68 1 OR . 1 1 7 7 LYS HA H . . . 1 1 10 10 LYS HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 7 LYS HA . . A . 10 LYS HB2 . . . 7 . HA . . . . . 10 . HB# . . rr_1djf 1 68 2 OR . 1 1 7 7 LYS HA H . . . 1 1 10 10 LYS HB3 H . . . . . 3.9 1.8 5.3 . . . . . A . 7 LYS HA . . A . 10 LYS HB3 . . . 7 . HA . . . . . 10 . HB# . . rr_1djf 1 69 1 . . 1 1 7 7 LYS HA H . . . 1 1 11 11 LYS H H . . . . . 5.0 1.8 5.5 . . . . . A . 7 LYS HA . . A . 11 LYS H . . . 7 . HA . . . . . 11 . HN . . rr_1djf 1 70 1 . . 1 1 8 8 ALA H H . . . 1 1 9 9 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 8 ALA H . . A . 9 ALA H . . . 8 . HN . . . . . 9 . HN . . rr_1djf 1 71 1 . . 1 1 9 9 ALA H H . . . 1 1 8 8 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 9 ALA H . . A . 8 ALA HA . . . 9 . HN . . . . . 8 . HA . . rr_1djf 1 72 1 . . 1 1 8 8 ALA MB H . . . 1 1 9 9 ALA H H . . . . . 2.8 1.8 4.1 . . . . . A . 8 ALA MB . . A . 9 ALA H . . . 8 . HB# . . . . . 9 . HN . . rr_1djf 1 73 1 . . 1 1 8 8 ALA H H . . . 1 1 10 10 LYS H H . . . . . 5.0 1.8 5.5 . . . . . A . 8 ALA H . . A . 10 LYS H . . . 8 . HN . . . . . 10 . HN . . rr_1djf 1 74 1 . . 1 1 11 11 LYS H H . . . 1 1 8 8 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 11 LYS H . . A . 8 ALA HA . . . 11 . HN . . . . . 8 . HA . . rr_1djf 1 75 1 OR . 1 1 8 8 ALA HA H . . . 1 1 11 11 LYS HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 8 ALA HA . . A . 11 LYS HB2 . . . 8 . HA . . . . . 11 . HB# . . rr_1djf 1 75 2 OR . 1 1 8 8 ALA HA H . . . 1 1 11 11 LYS HB3 H . . . . . 3.9 1.8 5.3 . . . . . A . 8 ALA HA . . A . 11 LYS HB3 . . . 8 . HA . . . . . 11 . HB# . . rr_1djf 1 76 1 OR . 1 1 8 8 ALA MB H . . . 1 1 12 12 LEU MD1 H . . . . . 3.9 1.8 7.7 . . . . . A . 8 ALA MB . . A . 12 LEU MD1 . . . 8 . HB# . . . . . 12 . HD* . . rr_1djf 1 76 2 OR . 1 1 8 8 ALA MB H . . . 1 1 12 12 LEU MD2 H . . . . . 3.9 1.8 7.7 . . . . . A . 8 ALA MB . . A . 12 LEU MD2 . . . 8 . HB# . . . . . 12 . HD* . . rr_1djf 1 77 1 . . 1 1 9 9 ALA H H . . . 1 1 10 10 LYS H H . . . . . 2.8 1.8 3.1 . . . . . A . 9 ALA H . . A . 10 LYS H . . . 9 . HN . . . . . 10 . HN . . rr_1djf 1 78 1 . . 1 1 10 10 LYS H H . . . 1 1 9 9 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 10 LYS H . . A . 9 ALA HA . . . 10 . HN . . . . . 9 . HA . . rr_1djf 1 79 1 . . 1 1 10 10 LYS H H . . . 1 1 9 9 ALA MB H . . . . . 2.8 1.8 4.1 . . . . . A . 10 LYS H . . A . 9 ALA MB . . . 10 . HN . . . . . 9 . HB# . . rr_1djf 1 80 1 . . 1 1 9 9 ALA H H . . . 1 1 11 11 LYS H H . . . . . 5.0 1.8 5.5 . . . . . A . 9 ALA H . . A . 11 LYS H . . . 9 . HN . . . . . 11 . HN . . rr_1djf 1 81 1 OR . 1 1 9 9 ALA H H . . . 1 1 12 12 LEU MD1 H . . . . . 6.0 1.8 8.9 . . . . . A . 9 ALA H . . A . 12 LEU MD1 . . . 9 . HN . . . . . 12 . HD* . . rr_1djf 1 81 2 OR . 1 1 9 9 ALA H H . . . 1 1 12 12 LEU MD2 H . . . . . 6.0 1.8 8.9 . . . . . A . 9 ALA H . . A . 12 LEU MD2 . . . 9 . HN . . . . . 12 . HD* . . rr_1djf 1 82 1 . . 1 1 9 9 ALA HA H . . . 1 1 12 12 LEU H H . . . . . 3.9 1.8 4.3 . . . . . A . 9 ALA HA . . A . 12 LEU H . . . 9 . HA . . . . . 12 . HN . . rr_1djf 1 83 1 . . 1 1 9 9 ALA HA H . . . 1 1 12 12 LEU HB3 H . . . . . 3.9 1.8 4.3 . . . . . A . 9 ALA HA . . A . 12 LEU HB3 . . . 9 . HA . . . . . 12 . HB1 . . rr_1djf 1 84 1 . . 1 1 9 9 ALA HA H . . . 1 1 12 12 LEU HB2 H . . . . . 3.9 1.8 4.3 . . . . . A . 9 ALA HA . . A . 12 LEU HB2 . . . 9 . HA . . . . . 12 . HB2 . . rr_1djf 1 85 1 OR . 1 1 9 9 ALA HA H . . . 1 1 12 12 LEU MD1 H . . . . . 3.9 1.8 6.7 . . . . . A . 9 ALA HA . . A . 12 LEU MD1 . . . 9 . HA . . . . . 12 . HD* . . rr_1djf 1 85 2 OR . 1 1 12 12 LEU MD2 H . . . 1 1 9 9 ALA HA H . . . . . 3.9 1.8 6.7 . . . . . A . 12 LEU MD2 . . A . 9 ALA HA . . . 12 . HD* . . . . . 9 . HA . . rr_1djf 1 86 1 . . 1 1 11 11 LYS H H . . . 1 1 10 10 LYS H H . . . . . 2.8 1.8 3.1 . . . . . A . 11 LYS H . . A . 10 LYS H . . . 11 . HN . . . . . 10 . HN . . rr_1djf 1 87 1 . . 1 1 11 11 LYS H H . . . 1 1 10 10 LYS HA H . . . . . 2.8 1.8 3.1 . . . . . A . 11 LYS H . . A . 10 LYS HA . . . 11 . HN . . . . . 10 . HA . . rr_1djf 1 88 1 OR . 1 1 11 11 LYS H H . . . 1 1 10 10 LYS HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 11 LYS H . . A . 10 LYS HB2 . . . 11 . HN . . . . . 10 . HB# . . rr_1djf 1 88 2 OR . 1 1 10 10 LYS HB3 H . . . 1 1 11 11 LYS H H . . . . . 3.9 1.8 5.3 . . . . . A . 10 LYS HB3 . . A . 11 LYS H . . . 10 . HB# . . . . . 11 . HN . . rr_1djf 1 89 1 . . 1 1 10 10 LYS H H . . . 1 1 12 12 LEU H H . . . . . 5.0 1.8 5.5 . . . . . A . 10 LYS H . . A . 12 LEU H . . . 10 . HN . . . . . 12 . HN . . rr_1djf 1 90 1 OR . 1 1 10 10 LYS H H . . . 1 1 12 12 LEU MD1 H . . . . . 6.0 1.8 8.9 . . . . . A . 10 LYS H . . A . 12 LEU MD1 . . . 10 . HN . . . . . 12 . HD* . . rr_1djf 1 90 2 OR . 1 1 10 10 LYS H H . . . 1 1 12 12 LEU MD2 H . . . . . 6.0 1.8 8.9 . . . . . A . 10 LYS H . . A . 12 LEU MD2 . . . 10 . HN . . . . . 12 . HD* . . rr_1djf 1 91 1 . . 1 1 10 10 LYS HA H . . . 1 1 13 13 ALA H H . . . . . 3.9 1.8 4.3 . . . . . A . 10 LYS HA . . A . 13 ALA H . . . 10 . HA . . . . . 13 . HN . . rr_1djf 1 92 1 . . 1 1 10 10 LYS HA H . . . 1 1 13 13 ALA MB H . . . . . 2.8 1.8 4.1 . . . . . A . 10 LYS HA . . A . 13 ALA MB . . . 10 . HA . . . . . 13 . HB# . . rr_1djf 1 93 1 . . 1 1 10 10 LYS HA H . . . 1 1 14 14 GLU H H . . . . . 3.9 1.8 4.3 . . . . . A . 10 LYS HA . . A . 14 GLU H . . . 10 . HA . . . . . 14 . HN . . rr_1djf 1 94 1 . . 1 1 11 11 LYS H H . . . 1 1 12 12 LEU H H . . . . . 2.8 1.8 3.1 . . . . . A . 11 LYS H . . A . 12 LEU H . . . 11 . HN . . . . . 12 . HN . . rr_1djf 1 95 1 . . 1 1 12 12 LEU H H . . . 1 1 11 11 LYS HA H . . . . . 3.9 1.8 4.3 . . . . . A . 12 LEU H . . A . 11 LYS HA . . . 12 . HN . . . . . 11 . HA . . rr_1djf 1 96 1 OR . 1 1 12 12 LEU H H . . . 1 1 11 11 LYS HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 12 LEU H . . A . 11 LYS HB2 . . . 12 . HN . . . . . 11 . HB# . . rr_1djf 1 96 2 OR . 1 1 11 11 LYS HB3 H . . . 1 1 12 12 LEU H H . . . . . 3.9 1.8 5.3 . . . . . A . 11 LYS HB3 . . A . 12 LEU H . . . 11 . HB# . . . . . 12 . HN . . rr_1djf 1 97 1 OR . 1 1 11 11 LYS HB3 H . . . 1 1 12 12 LEU MD1 H . . . . . 5.0 1.8 8.9 . . . . . A . 11 LYS HB3 . . A . 12 LEU MD1 . . . 11 . HB# . . . . . 12 . HD* . . rr_1djf 1 97 2 OR . 1 1 11 11 LYS HB2 H . . . 1 1 12 12 LEU MD1 H . . . . . 5.0 1.8 8.9 . . . . . A . 11 LYS HB2 . . A . 12 LEU MD1 . . . 11 . HB# . . . . . 12 . HD* . . rr_1djf 1 97 3 OR . 1 1 12 12 LEU MD2 H . . . 1 1 11 11 LYS HB2 H . . . . . 5.0 1.8 8.9 . . . . . A . 12 LEU MD2 . . A . 11 LYS HB2 . . . 12 . HD* . . . . . 11 . HB# . . rr_1djf 1 97 4 OR . 1 1 11 11 LYS HB3 H . . . 1 1 12 12 LEU MD2 H . . . . . 5.0 1.8 8.9 . . . . . A . 11 LYS HB3 . . A . 12 LEU MD2 . . . 11 . HB# . . . . . 12 . HD* . . rr_1djf 1 98 1 OR . 1 1 12 12 LEU H H . . . 1 1 11 11 LYS HG2 H . . . . . 3.9 1.8 5.3 . . . . . A . 12 LEU H . . A . 11 LYS HG2 . . . 12 . HN . . . . . 11 . HG# . . rr_1djf 1 98 2 OR . 1 1 12 12 LEU H H . . . 1 1 11 11 LYS HG3 H . . . . . 3.9 1.8 5.3 . . . . . A . 12 LEU H . . A . 11 LYS HG3 . . . 12 . HN . . . . . 11 . HG# . . rr_1djf 1 99 1 . . 1 1 11 11 LYS H H . . . 1 1 13 13 ALA H H . . . . . 5.0 1.8 5.5 . . . . . A . 11 LYS H . . A . 13 ALA H . . . 11 . HN . . . . . 13 . HN . . rr_1djf 1 100 1 . . 1 1 14 14 GLU H H . . . 1 1 11 11 LYS HA H . . . . . 3.9 1.8 4.3 . . . . . A . 14 GLU H . . A . 11 LYS HA . . . 14 . HN . . . . . 11 . HA . . rr_1djf 1 101 1 OR . 1 1 11 11 LYS HA H . . . 1 1 14 14 GLU HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 11 LYS HA . . A . 14 GLU HB2 . . . 11 . HA . . . . . 14 . HB# . . rr_1djf 1 101 2 OR . 1 1 11 11 LYS HA H . . . 1 1 14 14 GLU HB3 H . . . . . 3.9 1.8 5.3 . . . . . A . 11 LYS HA . . A . 14 GLU HB3 . . . 11 . HA . . . . . 14 . HB# . . rr_1djf 1 102 1 . . 1 1 11 11 LYS HA H . . . 1 1 14 14 GLU HG3 H . . . . . 5.0 1.8 5.5 . . . . . A . 11 LYS HA . . A . 14 GLU HG3 . . . 11 . HA . . . . . 14 . HG1 . . rr_1djf 1 103 1 . . 1 1 11 11 LYS HA H . . . 1 1 14 14 GLU HG2 H . . . . . 5.0 1.8 5.5 . . . . . A . 11 LYS HA . . A . 14 GLU HG2 . . . 11 . HA . . . . . 14 . HG2 . . rr_1djf 1 104 1 . . 1 1 11 11 LYS HA H . . . 1 1 15 15 SER H H . . . . . 3.9 1.8 4.3 . . . . . A . 11 LYS HA . . A . 15 SER H . . . 11 . HA . . . . . 15 . HN . . rr_1djf 1 105 1 . . 1 1 12 12 LEU H H . . . 1 1 13 13 ALA H H . . . . . 2.8 1.8 3.1 . . . . . A . 12 LEU H . . A . 13 ALA H . . . 12 . HN . . . . . 13 . HN . . rr_1djf 1 106 1 . . 1 1 13 13 ALA H H . . . 1 1 12 12 LEU HA H . . . . . 3.9 1.8 4.3 . . . . . A . 13 ALA H . . A . 12 LEU HA . . . 13 . HN . . . . . 12 . HA . . rr_1djf 1 107 1 . . 1 1 12 12 LEU HB3 H . . . 1 1 13 13 ALA H H . . . . . 3.9 1.8 4.3 . . . . . A . 12 LEU HB3 . . A . 13 ALA H . . . 12 . HB1 . . . . . 13 . HN . . rr_1djf 1 108 1 . . 1 1 12 12 LEU HB2 H . . . 1 1 13 13 ALA H H . . . . . 3.9 1.8 4.3 . . . . . A . 12 LEU HB2 . . A . 13 ALA H . . . 12 . HB2 . . . . . 13 . HN . . rr_1djf 1 109 1 . . 1 1 13 13 ALA H H . . . 1 1 12 12 LEU HG H . . . . . 6.0 1.8 6.5 . . . . . A . 13 ALA H . . A . 12 LEU HG . . . 13 . HN . . . . . 12 . HG . . rr_1djf 1 110 1 OR . 1 1 13 13 ALA H H . . . 1 1 12 12 LEU MD1 H . . . . . 5.0 1.8 7.9 . . . . . A . 13 ALA H . . A . 12 LEU MD1 . . . 13 . HN . . . . . 12 . HD* . . rr_1djf 1 110 2 OR . 1 1 12 12 LEU MD2 H . . . 1 1 13 13 ALA H H . . . . . 5.0 1.8 7.9 . . . . . A . 12 LEU MD2 . . A . 13 ALA H . . . 12 . HD* . . . . . 13 . HN . . rr_1djf 1 111 1 OR . 1 1 13 13 ALA HA H . . . 1 1 12 12 LEU MD1 H . . . . . 5.0 1.8 7.9 . . . . . A . 13 ALA HA . . A . 12 LEU MD1 . . . 13 . HA . . . . . 12 . HD* . . rr_1djf 1 111 2 OR . 1 1 12 12 LEU MD2 H . . . 1 1 13 13 ALA HA H . . . . . 5.0 1.8 7.9 . . . . . A . 12 LEU MD2 . . A . 13 ALA HA . . . 12 . HD* . . . . . 13 . HA . . rr_1djf 1 112 1 OR . 1 1 13 13 ALA MB H . . . 1 1 12 12 LEU MD1 H . . . . . 6.0 1.8 9.9 . . . . . A . 13 ALA MB . . A . 12 LEU MD1 . . . 13 . HB# . . . . . 12 . HD* . . rr_1djf 1 112 2 OR . 1 1 12 12 LEU MD2 H . . . 1 1 13 13 ALA MB H . . . . . 6.0 1.8 9.9 . . . . . A . 12 LEU MD2 . . A . 13 ALA MB . . . 12 . HD* . . . . . 13 . HB# . . rr_1djf 1 113 1 . . 1 1 12 12 LEU H H . . . 1 1 14 14 GLU H H . . . . . 5.0 1.8 5.5 . . . . . A . 12 LEU H . . A . 14 GLU H . . . 12 . HN . . . . . 14 . HN . . rr_1djf 1 114 1 . . 1 1 14 14 GLU H H . . . 1 1 12 12 LEU HA H . . . . . 5.0 1.8 5.5 . . . . . A . 14 GLU H . . A . 12 LEU HA . . . 14 . HN . . . . . 12 . HA . . rr_1djf 1 115 1 . . 1 1 15 15 SER H H . . . 1 1 12 12 LEU HA H . . . . . 5.0 1.8 5.5 . . . . . A . 15 SER H . . A . 12 LEU HA . . . 15 . HN . . . . . 12 . HA . . rr_1djf 1 116 1 . . 1 1 13 13 ALA H H . . . 1 1 14 14 GLU H H . . . . . 2.8 1.8 3.1 . . . . . A . 13 ALA H . . A . 14 GLU H . . . 13 . HN . . . . . 14 . HN . . rr_1djf 1 117 1 . . 1 1 14 14 GLU H H . . . 1 1 13 13 ALA HA H . . . . . 3.9 1.8 4.3 . . . . . A . 14 GLU H . . A . 13 ALA HA . . . 14 . HN . . . . . 13 . HA . . rr_1djf 1 118 1 . . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU H H . . . . . 2.8 1.8 4.1 . . . . . A . 13 ALA MB . . A . 14 GLU H . . . 13 . HB# . . . . . 14 . HN . . rr_1djf 1 119 1 . . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU HA H . . . . . 5.0 1.8 6.5 . . . . . A . 13 ALA MB . . A . 14 GLU HA . . . 13 . HB# . . . . . 14 . HA . . rr_1djf 1 120 1 OR . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU HB2 H . . . . . 5.0 1.8 7.5 . . . . . A . 13 ALA MB . . A . 14 GLU HB2 . . . 13 . HB# . . . . . 14 . HB# . . rr_1djf 1 120 2 OR . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU HB3 H . . . . . 5.0 1.8 7.5 . . . . . A . 13 ALA MB . . A . 14 GLU HB3 . . . 13 . HB# . . . . . 14 . HB# . . rr_1djf 1 121 1 . . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU HG3 H . . . . . 6.0 1.8 7.5 . . . . . A . 13 ALA MB . . A . 14 GLU HG3 . . . 13 . HB# . . . . . 14 . HG1 . . rr_1djf 1 122 1 . . 1 1 13 13 ALA MB H . . . 1 1 14 14 GLU HG2 H . . . . . 5.0 1.8 6.5 . . . . . A . 13 ALA MB . . A . 14 GLU HG2 . . . 13 . HB# . . . . . 14 . HG2 . . rr_1djf 1 123 1 . . 1 1 13 13 ALA H H . . . 1 1 15 15 SER H H . . . . . 3.9 1.8 4.3 . . . . . A . 13 ALA H . . A . 15 SER H . . . 13 . HN . . . . . 15 . HN . . rr_1djf 1 124 1 . . 1 1 14 14 GLU H H . . . 1 1 15 15 SER H H . . . . . 2.8 1.8 3.1 . . . . . A . 14 GLU H . . A . 15 SER H . . . 14 . HN . . . . . 15 . HN . . rr_1djf 1 125 1 . . 1 1 15 15 SER H H . . . 1 1 14 14 GLU HA H . . . . . 3.9 1.8 4.3 . . . . . A . 15 SER H . . A . 14 GLU HA . . . 15 . HN . . . . . 14 . HA . . rr_1djf 1 126 1 OR . 1 1 15 15 SER H H . . . 1 1 14 14 GLU HB2 H . . . . . 3.9 1.8 5.3 . . . . . A . 15 SER H . . A . 14 GLU HB2 . . . 15 . HN . . . . . 14 . HB# . . rr_1djf 1 126 2 OR . 1 1 14 14 GLU HB3 H . . . 1 1 15 15 SER H H . . . . . 3.9 1.8 5.3 . . . . . A . 14 GLU HB3 . . A . 15 SER H . . . 14 . HB# . . . . . 15 . HN . . rr_1djf 1 stop_ loop_ _Gen_dist_constraint_parse_err.ID _Gen_dist_constraint_parse_err.Content _Gen_dist_constraint_parse_err.Begin_line _Gen_dist_constraint_parse_err.Begin_column _Gen_dist_constraint_parse_err.End_line _Gen_dist_constraint_parse_err.End_column _Gen_dist_constraint_parse_err.Entry_ID _Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID 1 'F J en Hz' 126 91 126 113 rr_1djf 1 stop_ save_ save_CNS/XPLOR_dihedral_4 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_4 _Torsion_angle_constraint_list.Entry_ID rr_1djf _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 4 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_1djf 1 stop_ loop_ _Torsion_angle_constraint.ID _Torsion_angle_constraint.Torsion_angle_name _Torsion_angle_constraint.Assembly_atom_ID_1 _Torsion_angle_constraint.Entity_assembly_ID_1 _Torsion_angle_constraint.Entity_ID_1 _Torsion_angle_constraint.Comp_index_ID_1 _Torsion_angle_constraint.Seq_ID_1 _Torsion_angle_constraint.Comp_ID_1 _Torsion_angle_constraint.Atom_ID_1 _Torsion_angle_constraint.Atom_type_1 _Torsion_angle_constraint.Resonance_ID_1 _Torsion_angle_constraint.Assembly_atom_ID_2 _Torsion_angle_constraint.Entity_assembly_ID_2 _Torsion_angle_constraint.Entity_ID_2 _Torsion_angle_constraint.Comp_index_ID_2 _Torsion_angle_constraint.Seq_ID_2 _Torsion_angle_constraint.Comp_ID_2 _Torsion_angle_constraint.Atom_ID_2 _Torsion_angle_constraint.Atom_type_2 _Torsion_angle_constraint.Resonance_ID_2 _Torsion_angle_constraint.Assembly_atom_ID_3 _Torsion_angle_constraint.Entity_assembly_ID_3 _Torsion_angle_constraint.Entity_ID_3 _Torsion_angle_constraint.Comp_index_ID_3 _Torsion_angle_constraint.Seq_ID_3 _Torsion_angle_constraint.Comp_ID_3 _Torsion_angle_constraint.Atom_ID_3 _Torsion_angle_constraint.Atom_type_3 _Torsion_angle_constraint.Resonance_ID_3 _Torsion_angle_constraint.Assembly_atom_ID_4 _Torsion_angle_constraint.Entity_assembly_ID_4 _Torsion_angle_constraint.Entity_ID_4 _Torsion_angle_constraint.Comp_index_ID_4 _Torsion_angle_constraint.Seq_ID_4 _Torsion_angle_constraint.Comp_ID_4 _Torsion_angle_constraint.Atom_ID_4 _Torsion_angle_constraint.Atom_type_4 _Torsion_angle_constraint.Resonance_ID_4 _Torsion_angle_constraint.Angle_lower_bound_val _Torsion_angle_constraint.Angle_upper_bound_val _Torsion_angle_constraint.Source_experiment_ID _Torsion_angle_constraint.PDB_record_ID_1 _Torsion_angle_constraint.PDB_model_num_1 _Torsion_angle_constraint.PDB_strand_ID_1 _Torsion_angle_constraint.PDB_ins_code_1 _Torsion_angle_constraint.PDB_residue_no_1 _Torsion_angle_constraint.PDB_residue_name_1 _Torsion_angle_constraint.PDB_atom_name_1 _Torsion_angle_constraint.PDB_record_ID_2 _Torsion_angle_constraint.PDB_model_num_2 _Torsion_angle_constraint.PDB_strand_ID_2 _Torsion_angle_constraint.PDB_ins_code_2 _Torsion_angle_constraint.PDB_residue_no_2 _Torsion_angle_constraint.PDB_residue_name_2 _Torsion_angle_constraint.PDB_atom_name_2 _Torsion_angle_constraint.PDB_record_ID_3 _Torsion_angle_constraint.PDB_model_num_3 _Torsion_angle_constraint.PDB_strand_ID_3 _Torsion_angle_constraint.PDB_ins_code_3 _Torsion_angle_constraint.PDB_residue_no_3 _Torsion_angle_constraint.PDB_residue_name_3 _Torsion_angle_constraint.PDB_atom_name_3 _Torsion_angle_constraint.PDB_record_ID_4 _Torsion_angle_constraint.PDB_model_num_4 _Torsion_angle_constraint.PDB_strand_ID_4 _Torsion_angle_constraint.PDB_ins_code_4 _Torsion_angle_constraint.PDB_residue_no_4 _Torsion_angle_constraint.PDB_residue_name_4 _Torsion_angle_constraint.PDB_atom_name_4 _Torsion_angle_constraint.Auth_entity_assembly_ID_1 _Torsion_angle_constraint.Auth_asym_ID_1 _Torsion_angle_constraint.Auth_chain_ID_1 _Torsion_angle_constraint.Auth_seq_ID_1 _Torsion_angle_constraint.Auth_comp_ID_1 _Torsion_angle_constraint.Auth_atom_ID_1 _Torsion_angle_constraint.Auth_alt_ID_1 _Torsion_angle_constraint.Auth_atom_name_1 _Torsion_angle_constraint.Auth_entity_assembly_ID_2 _Torsion_angle_constraint.Auth_asym_ID_2 _Torsion_angle_constraint.Auth_chain_ID_2 _Torsion_angle_constraint.Auth_seq_ID_2 _Torsion_angle_constraint.Auth_comp_ID_2 _Torsion_angle_constraint.Auth_atom_ID_2 _Torsion_angle_constraint.Auth_alt_ID_2 _Torsion_angle_constraint.Auth_atom_name_2 _Torsion_angle_constraint.Auth_entity_assembly_ID_3 _Torsion_angle_constraint.Auth_asym_ID_3 _Torsion_angle_constraint.Auth_chain_ID_3 _Torsion_angle_constraint.Auth_seq_ID_3 _Torsion_angle_constraint.Auth_comp_ID_3 _Torsion_angle_constraint.Auth_atom_ID_3 _Torsion_angle_constraint.Auth_alt_ID_3 _Torsion_angle_constraint.Auth_atom_name_3 _Torsion_angle_constraint.Auth_entity_assembly_ID_4 _Torsion_angle_constraint.Auth_asym_ID_4 _Torsion_angle_constraint.Auth_chain_ID_4 _Torsion_angle_constraint.Auth_seq_ID_4 _Torsion_angle_constraint.Auth_comp_ID_4 _Torsion_angle_constraint.Auth_atom_ID_4 _Torsion_angle_constraint.Auth_alt_ID_4 _Torsion_angle_constraint.Auth_atom_name_4 _Torsion_angle_constraint.Entry_ID _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 1 . . 1 1 3 3 PRO C C . . 1 1 4 4 ALA N N . . 1 1 4 4 ALA CA C . . 1 1 4 4 ALA C C . -90.0 -30.0 . . . A . 3 PRO C . . A . 4 ALA N . . A . 4 ALA CA . . A . 4 ALA C . . . 3 . C . . . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . rr_1djf 1 2 . . 1 1 4 4 ALA C C . . 1 1 5 5 TYR N N . . 1 1 5 5 TYR CA C . . 1 1 5 5 TYR C C . -90.0 -30.0 . . . A . 4 ALA C . . A . 5 TYR N . . A . 5 TYR CA . . A . 5 TYR C . . . 4 . C . . . . . 5 . N . . . . . 5 . CA . . . . . 5 . C . . rr_1djf 1 3 . . 1 1 5 5 TYR C C . . 1 1 6 6 LYS N N . . 1 1 6 6 LYS CA C . . 1 1 6 6 LYS C C . -90.0 -30.0 . . . A . 5 TYR C . . A . 6 LYS N . . A . 6 LYS CA . . A . 6 LYS C . . . 5 . C . . . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . rr_1djf 1 4 . . 1 1 6 6 LYS C C . . 1 1 7 7 LYS N N . . 1 1 7 7 LYS CA C . . 1 1 7 7 LYS C C . -90.0 -30.0 . . . A . 6 LYS C . . A . 7 LYS N . . A . 7 LYS CA . . A . 7 LYS C . . . 6 . C . . . . . 7 . N . . . . . 7 . CA . . . . . 7 . C . . rr_1djf 1 5 . . 1 1 7 7 LYS C C . . 1 1 8 8 ALA N N . . 1 1 8 8 ALA CA C . . 1 1 8 8 ALA C C . -90.0 -30.0 . . . A . 7 LYS C . . A . 8 ALA N . . A . 8 ALA CA . . A . 8 ALA C . . . 7 . C . . . . . 8 . N . . . . . 8 . CA . . . . . 8 . C . . rr_1djf 1 6 . . 1 1 8 8 ALA C C . . 1 1 9 9 ALA N N . . 1 1 9 9 ALA CA C . . 1 1 9 9 ALA C C . -90.0 -30.0 . . . A . 8 ALA C . . A . 9 ALA N . . A . 9 ALA CA . . A . 9 ALA C . . . 8 . C . . . . . 9 . N . . . . . 9 . CA . . . . . 9 . C . . rr_1djf 1 7 . . 1 1 9 9 ALA C C . . 1 1 10 10 LYS N N . . 1 1 10 10 LYS CA C . . 1 1 10 10 LYS C C . -90.0 -30.0 . . . A . 9 ALA C . . A . 10 LYS N . . A . 10 LYS CA . . A . 10 LYS C . . . 9 . C . . . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . rr_1djf 1 8 . . 1 1 10 10 LYS C C . . 1 1 11 11 LYS N N . . 1 1 11 11 LYS CA C . . 1 1 11 11 LYS C C . -90.0 -30.0 . . . A . 10 LYS C . . A . 11 LYS N . . A . 11 LYS CA . . A . 11 LYS C . . . 10 . C . . . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . rr_1djf 1 9 . . 1 1 11 11 LYS C C . . 1 1 12 12 LEU N N . . 1 1 12 12 LEU CA C . . 1 1 12 12 LEU C C . -90.0 -30.0 . . . A . 11 LYS C . . A . 12 LEU N . . A . 12 LEU CA . . A . 12 LEU C . . . 11 . C . . . . . 12 . N . . . . . 12 . CA . . . . . 12 . C . . rr_1djf 1 10 . . 1 1 12 12 LEU C C . . 1 1 13 13 ALA N N . . 1 1 13 13 ALA CA C . . 1 1 13 13 ALA C C . -90.0 -30.0 . . . A . 12 LEU C . . A . 13 ALA N . . A . 13 ALA CA . . A . 13 ALA C . . . 12 . C . . . . . 13 . N . . . . . 13 . CA . . . . . 13 . C . . rr_1djf 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_1djf _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment '*HEADER DE NOVO PROTEIN 03-DEC-99 1DJF *TITLE NMR STRUCTURE OF A MODEL HYDROPHILIC AMPHIPATHIC HELICAL *TITLE 2 BASIC PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: GLN-ALA-PRO-ALA-TYR-LYS-LYS-ALA-ALA-LYS-LYS-LEU- *COMPND 3 ALA-GLU-SER; *COMPND 4 CHAIN: A; *COMPND 5 FRAGMENT: HUMAN PLATELET FACTOR 4, SEGMENT 56-70; *COMPND 6 ENGINEERED: YES; *COMPND 7 MUTATION: YES; *COMPND 8 OTHER_DETAILS: CHEMICALLY SYNTHESIZED *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THIS MODEL PEPTIDE WAS CHEMICALLY *SOURCE 4 SYNTHESIZED. *KEYWDS HYDROPHILIC AMPHIPATHIC BASIC HELIX PEPTIDE MODEL *EXPDTA NMR *AUTHOR R.MONTSERRET, M.J.MCLEISH, A.BOCKMANN, C.GEOURJON, F.PENIN *REVDAT 1 10-DEC-99 1DJF 0' save_ save_MR_file_comment_2 _Org_constr_file_comment.Sf_framecode MR_file_comment_2 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID rr_1djf _Org_constr_file_comment.ID 2 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 2 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment ; ! ======================================================= ! == Analyse des structures Xplor == ! == IBCP-CNRS UPR 412, Lyon == ! == by C. Geourjon (geourjon@ibcp.fr) == ! == G. Del?age (deleage@ibcp.fr) == ! ======================================================= ; save_