data_nef_c17884_2li9 save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 1ZE7 stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_covalent_links.chain_code_1 _nef_covalent_links.sequence_code_1 _nef_covalent_links.residue_name_1 _nef_covalent_links.atom_name_1 _nef_covalent_links.chain_code_2 _nef_covalent_links.sequence_code_2 _nef_covalent_links.residue_name_2 _nef_covalent_links.atom_name_2 1 1 ACE C 1 2 ASP N 1 17 LYS C 1 18 NH2 N 2 1 ACE C 2 2 ASP N 2 17 LYS C 2 18 NH2 N 1 15 HIS NE2 3 1 ZN ZN 2 15 HIS NE2 3 1 ZN ZN 1 7 HIS ND1 3 1 ZN ZN 2 7 HIS ND1 3 1 ZN ZN stop_ loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 0 ACE start . . 2 A 1 ASP middle . . 3 A 2 ALA middle . . 4 A 3 GLU middle . . 5 A 4 PHE middle . . 6 A 5 GLY middle . false 7 A 6 HIS middle -HD1 . 8 A 7 ASP middle . . 9 A 8 SER middle . . 10 A 9 GLY middle . false 11 A 10 PHE middle . . 12 A 11 GLU middle . . 13 A 12 VAL middle . . 14 A 13 ARG middle . . 15 A 14 HIS middle -HE2 . 16 A 15 GLN middle . . 17 A 16 LYS middle . . 18 A 17 NH2 end . . 19 B 0 ACE start . . 20 B 1 ASP middle . . 21 B 2 ALA middle . . 22 B 3 GLU middle . . 23 B 4 PHE middle . . 24 B 5 GLY middle . false 25 B 6 HIS middle -HD1 . 26 B 7 ASP middle . . 27 B 8 SER middle . . 28 B 9 GLY middle . false 29 B 10 PHE middle . . 30 B 11 GLU middle . . 31 B 12 VAL middle . . 32 B 13 ARG middle . . 33 B 14 HIS middle -HE2 . 34 B 15 GLN middle . . 35 B 16 LYS middle . . 36 B 17 NH2 end . . 37 C 1 ZN . . . stop_ save_ save_assigned_chem_shift_list_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chem_shift_list_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty B 0 ACE H1 H 1 1.867 0.003 B 0 ACE H2 H 1 1.867 0.003 B 0 ACE H3 H 1 1.867 0.003 B 0 ACE CH3 C 13 22.669 0.020 B 1 ASP H H 1 8.230 0.005 B 1 ASP HA H 1 4.388 0.006 B 1 ASP HBx H 1 2.453 0.002 B 1 ASP HBy H 1 2.547 0.006 B 1 ASP CA C 13 52.602 0.020 B 1 ASP CB C 13 39.425 0.008 B 2 ALA H H 1 8.360 0.007 B 2 ALA HA H 1 4.097 0.005 B 2 ALA HB% H 1 1.187 0.003 B 2 ALA CA C 13 50.938 0.020 B 2 ALA CB C 13 17.269 0.020 B 3 GLU H H 1 8.289 0.009 B 3 GLU HA H 1 4.040 0.005 B 3 GLU HBx H 1 1.853 0.008 B 3 GLU HBy H 1 1.965 0.004 B 3 GLU HGy H 1 1.733 0.020 B 4 PHE H H 1 8.238 0.005 B 4 PHE HA H 1 4.365 0.005 B 4 PHE HBx H 1 2.941 0.003 B 4 PHE HBy H 1 2.941 0.003 B 4 PHE HDx H 1 7.106 0.005 B 4 PHE HDy H 1 7.106 0.005 B 4 PHE HEx H 1 7.198 0.008 B 4 PHE HEy H 1 7.198 0.008 B 4 PHE HZ H 1 7.149 0.004 B 4 PHE CB C 13 37.497 0.020 B 4 PHE CDx C 13 130.068 0.020 B 4 PHE CDy C 13 130.068 0.020 B 4 PHE CEx C 13 129.740 0.020 B 4 PHE CEy C 13 129.740 0.020 B 4 PHE CZ C 13 128.226 0.020 B 5 GLY H H 1 8.353 0.003 B 5 GLY HAx H 1 3.561 0.008 B 5 GLY HAy H 1 3.726 0.009 B 5 GLY CA C 13 43.344 0.011 B 6 HIS H H 1 8.090 0.005 B 6 HIS HA H 1 4.430 0.007 B 6 HIS HBx H 1 3.029 0.004 B 6 HIS HBy H 1 3.029 0.004 B 6 HIS HD2 H 1 6.942 0.006 B 7 ASP H H 1 8.425 0.004 B 7 ASP HA H 1 4.484 0.006 B 7 ASP HBx H 1 2.507 0.004 B 7 ASP HBy H 1 2.638 0.004 B 7 ASP CA C 13 52.317 0.020 B 8 SER H H 1 8.353 0.015 B 8 SER HA H 1 4.188 0.006 B 8 SER HBx H 1 3.729 0.005 B 8 SER HBy H 1 3.777 0.005 B 8 SER CA C 13 57.528 0.020 B 8 SER CB C 13 61.930 0.008 B 9 GLY H H 1 8.420 0.004 B 9 GLY HAx H 1 3.674 0.004 B 9 GLY HAy H 1 3.748 0.006 B 9 GLY CA C 13 43.517 0.020 B 10 PHE H H 1 7.964 0.003 B 10 PHE HA H 1 4.390 0.010 B 10 PHE HBx H 1 2.841 0.005 B 10 PHE HBy H 1 3.001 0.006 B 10 PHE HDx H 1 7.035 0.004 B 10 PHE HDy H 1 7.035 0.004 B 10 PHE HEx H 1 7.145 0.007 B 10 PHE HEy H 1 7.145 0.007 B 10 PHE HZ H 1 7.095 0.007 B 10 PHE CA C 13 56.552 0.020 B 10 PHE CB C 13 37.790 0.016 B 10 PHE CDx C 13 130.084 0.020 B 10 PHE CDy C 13 130.084 0.020 B 10 PHE CEx C 13 129.680 0.020 B 10 PHE CEy C 13 129.680 0.020 B 10 PHE CZ C 13 128.030 0.020 B 11 GLU H H 1 8.353 0.001 B 11 GLU HA H 1 4.111 0.010 B 11 GLU HBx H 1 1.867 0.004 B 11 GLU HBy H 1 1.867 0.004 B 11 GLU HGx H 1 2.147 0.004 B 11 GLU HGy H 1 2.147 0.004 B 12 VAL H H 1 8.152 0.016 B 12 VAL HA H 1 3.831 0.005 B 12 VAL HB H 1 1.906 0.002 B 12 VAL HGx% H 1 0.829 0.002 B 12 VAL HGy% H 1 0.764 0.003 B 12 VAL CA C 13 61.507 0.020 B 12 VAL CB C 13 30.679 0.020 B 12 VAL CGx C 13 19.287 0.020 B 12 VAL CGy C 13 19.305 0.020 B 13 ARG H H 1 8.158 0.008 B 13 ARG HA H 1 4.093 0.008 B 13 ARG HBx H 1 1.582 0.002 B 13 ARG HBy H 1 1.582 0.002 B 13 ARG HDx H 1 2.991 0.007 B 13 ARG HDy H 1 2.991 0.007 B 13 ARG HE H 1 6.367 0.010 B 13 ARG HGx H 1 1.361 0.007 B 13 ARG HGy H 1 1.404 0.006 B 13 ARG HH1x H 1 6.813 0.005 B 13 ARG HH1y H 1 6.813 0.005 B 13 ARG HH2x H 1 6.813 0.005 B 13 ARG HH2y H 1 6.813 0.005 B 13 ARG CA C 13 54.632 0.020 B 13 ARG CD C 13 41.407 0.020 B 14 HIS H H 1 8.287 0.005 B 14 HIS HA H 1 4.531 0.009 B 14 HIS HBx H 1 2.918 0.006 B 14 HIS HBy H 1 3.045 0.004 B 14 HIS HD2 H 1 6.990 0.005 B 15 GLN H H 1 8.286 0.007 B 15 GLN HA H 1 4.158 0.004 B 15 GLN HBx H 1 1.844 0.004 B 15 GLN HBy H 1 1.955 0.004 B 15 GLN HE2y H 1 7.519 0.004 B 15 GLN HE2x H 1 6.828 0.004 B 15 GLN HGx H 1 2.217 0.007 B 15 GLN HGy H 1 2.217 0.007 B 15 GLN CA C 13 54.010 0.020 B 15 GLN CG C 13 31.845 0.020 B 16 LYS H H 1 8.424 0.006 B 16 LYS HA H 1 4.093 0.004 B 16 LYS HBx H 1 1.643 0.010 B 16 LYS HBy H 1 1.695 0.009 B 16 LYS HDx H 1 1.550 0.006 B 16 LYS HDy H 1 1.550 0.006 B 16 LYS HEx H 1 2.853 0.004 B 16 LYS HEy H 1 2.853 0.004 B 16 LYS HGx H 1 1.291 0.005 B 16 LYS HGy H 1 1.344 0.004 B 16 LYS CB C 13 31.305 0.024 B 16 LYS CD C 13 27.294 0.020 B 16 LYS CE C 13 40.068 0.020 B 16 LYS CG C 13 23.140 0.020 B 17 NH2 HNy H 1 7.616 0.002 B 17 NH2 HNx H 1 7.104 0.004 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 3 GLU HA A 6 HIS HBx 1.0 0.0 3.5 2 1 A 3 GLU HA A 6 HIS HBy 1.0 0.0 3.5 3 2 A 2 ALA H A 4 PHE HD% 1.0 0.0 4.0 4 3 A 2 ALA HB1 A 6 HIS HD2 1.0 0.0 4.5 5 4 A 2 ALA HB1 A 6 HIS HBx 1.0 0.0 3.5 6 4 A 6 HIS HBy A 2 ALA HB1 1.0 0.0 3.5 7 5 A 3 GLU HBx A 6 HIS HBx 1.0 0.0 3.5 8 5 A 3 GLU HBy A 6 HIS HBx 1.0 0.0 3.5 9 5 A 6 HIS HBy A 3 GLU HBx 1.0 0.0 3.5 10 5 A 6 HIS HBy A 3 GLU HBy 1.0 0.0 3.5 11 6 A 3 GLU HBx A 6 HIS HBx 1.0 0.0 4.5 12 6 A 3 GLU HBy A 6 HIS HBx 1.0 0.0 4.5 13 6 A 6 HIS HBy A 3 GLU HBx 1.0 0.0 4.5 14 6 A 6 HIS HBy A 3 GLU HBy 1.0 0.0 4.5 15 7 A 10 PHE HE% A 8 SER HBx 1.0 0.0 4.5 16 7 A 10 PHE HE% A 8 SER HBy 1.0 0.0 4.5 17 8 A 10 PHE HD% A 8 SER HBx 1.0 0.0 4.5 18 8 A 8 SER HBy A 10 PHE HD% 1.0 0.0 4.5 19 9 A 10 PHE HD% A 8 SER HBx 1.0 0.0 4.0 20 9 A 8 SER HBy A 10 PHE HD% 1.0 0.0 4.0 21 10 A 6 HIS HD2 A 7 ASP H 1.0 0.0 4.5 22 11 A 10 PHE HA A 13 ARG HA 1.0 0.0 6.0 23 12 A 12 VAL HG11 A 9 GLY HAx 1.0 0.0 3.5 24 13 A 9 GLY HAx A 12 VAL HG21 1.0 0.0 5.0 25 14 A 10 PHE HE% A 12 VAL HG11 1.0 0.0 6.0 26 15 A 10 PHE HD% A 12 VAL HG21 1.0 0.0 6.0 27 16 A 10 PHE HD% A 12 VAL HG11 1.0 0.0 5.5 28 17 A 12 VAL HA A 15 GLN HGx 1.0 0.0 5.5 29 17 A 15 GLN HGy A 12 VAL HA 1.0 0.0 5.5 30 18 A 2 ALA H A 1 ASP HA 1.0 0.0 2.5 31 19 A 2 ALA H A 1 ASP HBx 1.0 0.0 3.5 32 19 A 2 ALA H A 1 ASP HBy 1.0 0.0 3.5 33 20 A 2 ALA H A 1 ASP HBx 1.0 0.0 3.5 34 20 A 2 ALA H A 1 ASP HBy 1.0 0.0 3.5 35 21 A 2 ALA HB1 A 1 ASP HA 1.0 0.0 4.5 36 22 A 2 ALA HB1 A 3 GLU H 1.0 0.0 4.0 37 23 A 4 PHE HD% A 3 GLU H 1.0 0.0 4.5 38 24 A 3 GLU HA A 4 PHE H 1.0 0.0 3.5 39 25 A 5 GLY H A 4 PHE HBx 1.0 0.0 3.5 40 25 A 4 PHE HBy A 5 GLY H 1.0 0.0 3.5 41 26 A 4 PHE HD% A 5 GLY HAy 1.0 0.0 3.5 42 26 A 4 PHE HD% A 5 GLY HAx 1.0 0.0 3.5 43 27 A 4 PHE HD% A 5 GLY HAy 1.0 0.0 4.5 44 27 A 4 PHE HD% A 5 GLY HAx 1.0 0.0 4.5 45 28 A 6 HIS H A 5 GLY HAy 1.0 0.0 3.5 46 29 A 5 GLY HAx A 6 HIS H 1.0 0.0 3.0 47 30 A 7 ASP H A 6 HIS HBx 1.0 0.0 4.0 48 30 A 6 HIS HBy A 7 ASP H 1.0 0.0 4.0 49 31 A 7 ASP H A 6 HIS HA 1.0 0.0 2.5 50 32 A 6 HIS HD2 A 7 ASP HA 1.0 0.0 5.0 51 33 A 7 ASP HA A 8 SER H 1.0 0.0 3.0 52 34 A 9 GLY H A 10 PHE H 1.0 0.0 2.5 53 35 A 10 PHE H A 9 GLY HAy 1.0 0.0 3.5 54 36 A 9 GLY HAx A 10 PHE H 1.0 0.0 3.0 55 37 A 10 PHE HA A 11 GLU HBx 1.0 0.0 5.5 56 37 A 10 PHE HA A 11 GLU HBy 1.0 0.0 5.5 57 38 A 10 PHE HD% A 11 GLU HGx 1.0 0.0 4.5 58 38 A 10 PHE HD% A 11 GLU HGy 1.0 0.0 4.5 59 39 A 10 PHE HD% A 11 GLU HBx 1.0 0.0 4.5 60 39 A 10 PHE HD% A 11 GLU HBy 1.0 0.0 4.5 61 40 A 10 PHE HD% A 11 GLU HA 1.0 0.0 4.5 62 41 A 11 GLU HA A 12 VAL H 1.0 0.0 3.5 63 42 A 12 VAL HA A 11 GLU HGx 1.0 0.0 4.5 64 42 A 12 VAL HA A 11 GLU HGy 1.0 0.0 4.5 65 43 A 12 VAL HG11 A 13 ARG H 1.0 0.0 4.0 66 44 A 12 VAL HG21 A 13 ARG HDx 1.0 0.0 5.0 67 44 A 12 VAL HG21 A 13 ARG HDy 1.0 0.0 5.0 68 45 A 12 VAL HG21 A 13 ARG H 1.0 0.0 3.5 69 46 A 13 ARG HA A 12 VAL HG21 1.0 0.0 4.5 70 47 A 13 ARG HA A 12 VAL HG11 1.0 0.0 4.5 71 48 A 12 VAL HA A 13 ARG HGx 1.0 0.0 5.0 72 48 A 12 VAL HA A 13 ARG HGy 1.0 0.0 5.0 73 49 A 14 HIS HD2 A 13 ARG HBx 1.0 0.0 5.0 74 49 A 13 ARG HBy A 14 HIS HD2 1.0 0.0 5.0 75 50 A 14 HIS H A 13 ARG HBx 1.0 0.0 3.5 76 50 A 13 ARG HBy A 14 HIS H 1.0 0.0 3.5 77 51 A 13 ARG HA A 14 HIS HD2 1.0 0.0 4.0 78 52 A 16 LYS H A 15 GLN HBx 1.0 0.0 4.5 79 52 A 15 GLN HBy A 16 LYS H 1.0 0.0 4.5 80 53 A 16 LYS H A 15 GLN HBx 1.0 0.0 4.5 81 53 A 15 GLN HBy A 16 LYS H 1.0 0.0 4.5 82 54 A 1 ASP HA A 1 ASP HBx 1.0 0.0 3.5 83 54 A 1 ASP HA A 1 ASP HBy 1.0 0.0 3.5 84 55 A 1 ASP HA A 1 ASP HBx 1.0 0.0 3.5 85 55 A 1 ASP HA A 1 ASP HBy 1.0 0.0 3.5 86 56 A 3 GLU HA A 3 GLU HBx 1.0 0.0 3.5 87 56 A 3 GLU HA A 3 GLU HBy 1.0 0.0 3.5 88 57 A 3 GLU HA A 3 GLU HBx 1.0 0.0 3.5 89 57 A 3 GLU HA A 3 GLU HBy 1.0 0.0 3.5 90 58 A 4 PHE HA A 4 PHE HBx 1.0 0.0 3.5 91 58 A 4 PHE HBy A 4 PHE HA 1.0 0.0 3.5 92 59 A 6 HIS HA A 6 HIS HBx 1.0 0.0 3.5 93 59 A 6 HIS HBy A 6 HIS HA 1.0 0.0 3.5 94 60 A 7 ASP HA A 7 ASP HBx 1.0 0.0 3.5 95 60 A 7 ASP HA A 7 ASP HBy 1.0 0.0 3.5 96 61 A 7 ASP HA A 7 ASP HBx 1.0 0.0 3.5 97 61 A 7 ASP HA A 7 ASP HBy 1.0 0.0 3.5 98 62 A 8 SER HA A 8 SER HBx 1.0 0.0 3.5 99 62 A 8 SER HBy A 8 SER HA 1.0 0.0 3.5 100 63 A 8 SER HA A 8 SER HBx 1.0 0.0 3.5 101 63 A 8 SER HBy A 8 SER HA 1.0 0.0 3.5 102 64 A 10 PHE HA A 10 PHE HBx 1.0 0.0 2.5 103 64 A 10 PHE HA A 10 PHE HBy 1.0 0.0 2.5 104 65 A 10 PHE HA A 10 PHE HBx 1.0 0.0 2.5 105 65 A 10 PHE HA A 10 PHE HBy 1.0 0.0 2.5 106 66 A 11 GLU HA A 11 GLU HBx 1.0 0.0 2.5 107 66 A 11 GLU HBy A 11 GLU HA 1.0 0.0 2.5 108 67 A 12 VAL HA A 12 VAL HB 1.0 0.0 2.5 109 68 A 13 ARG HA A 13 ARG HBx 1.0 0.0 2.5 110 68 A 13 ARG HA A 13 ARG HBy 1.0 0.0 2.5 111 69 A 14 HIS HA A 14 HIS HBx 1.0 0.0 3.5 112 69 A 14 HIS HA A 14 HIS HBy 1.0 0.0 3.5 113 70 A 14 HIS HA A 14 HIS HBx 1.0 0.0 2.5 114 70 A 14 HIS HA A 14 HIS HBy 1.0 0.0 2.5 115 71 A 15 GLN HA A 15 GLN HBx 1.0 0.0 3.5 116 71 A 15 GLN HBy A 15 GLN HA 1.0 0.0 3.5 117 72 A 15 GLN HA A 15 GLN HBx 1.0 0.0 3.5 118 72 A 15 GLN HBy A 15 GLN HA 1.0 0.0 3.5 119 73 A 16 LYS HA A 16 LYS HBx 1.0 0.0 3.5 120 73 A 16 LYS HA A 16 LYS HBy 1.0 0.0 3.5 121 74 A 16 LYS HA A 16 LYS HBx 1.0 0.0 3.5 122 74 A 16 LYS HA A 16 LYS HBy 1.0 0.0 3.5 123 75 A 2 ALA H A 2 ALA HA 1.0 0.0 2.5 124 76 A 2 ALA H A 2 ALA HB1 1.0 0.0 3.5 125 77 A 3 GLU HA A 3 GLU H 1.0 0.0 3.0 126 78 A 3 GLU HA A 3 GLU HGx 1.0 0.0 2.5 127 78 A 3 GLU HA A 3 GLU HGy 1.0 0.0 2.5 128 79 A 4 PHE HE% A 4 PHE HBx 1.0 0.0 4.5 129 79 A 4 PHE HBy A 4 PHE HE% 1.0 0.0 4.5 130 80 A 4 PHE H A 4 PHE HBx 1.0 0.0 3.0 131 80 A 4 PHE H A 4 PHE HBy 1.0 0.0 3.0 132 81 A 4 PHE HD% A 4 PHE HBx 1.0 0.0 2.5 133 81 A 4 PHE HD% A 4 PHE HBy 1.0 0.0 2.5 134 82 A 4 PHE HD% A 4 PHE H 1.0 0.0 4.0 135 83 A 4 PHE HD% A 4 PHE HA 1.0 0.0 4.0 136 84 A 5 GLY H A 5 GLY HAy 1.0 0.0 2.5 137 85 A 5 GLY H A 5 GLY HAx 1.0 0.0 3.0 138 86 A 6 HIS H A 6 HIS HBx 1.0 0.0 2.5 139 86 A 6 HIS HBy A 6 HIS H 1.0 0.0 2.5 140 87 A 6 HIS H A 6 HIS HA 1.0 0.0 3.0 141 88 A 6 HIS HD2 A 6 HIS H 1.0 0.0 5.0 142 89 A 6 HIS HD2 A 6 HIS HA 1.0 0.0 4.0 143 90 A 6 HIS HD2 A 6 HIS HBx 1.0 0.0 3.0 144 90 A 6 HIS HBy A 6 HIS HD2 1.0 0.0 3.0 145 91 A 7 ASP H A 7 ASP HBx 1.0 0.0 3.5 146 91 A 7 ASP H A 7 ASP HBy 1.0 0.0 3.5 147 92 A 7 ASP H A 7 ASP HBx 1.0 0.0 3.5 148 92 A 7 ASP H A 7 ASP HBy 1.0 0.0 3.5 149 93 A 7 ASP H A 7 ASP HA 1.0 0.0 3.0 150 94 A 9 GLY H A 9 GLY HAy 1.0 0.0 3.0 151 95 A 9 GLY HAx A 9 GLY H 1.0 0.0 2.5 152 96 A 10 PHE HA A 10 PHE H 1.0 0.0 3.0 153 97 A 10 PHE HE% A 10 PHE HA 1.0 0.0 6.0 154 98 A 10 PHE H A 10 PHE HBx 1.0 0.0 3.5 155 98 A 10 PHE H A 10 PHE HBy 1.0 0.0 3.5 156 99 A 10 PHE H A 10 PHE HBx 1.0 0.0 3.5 157 99 A 10 PHE H A 10 PHE HBy 1.0 0.0 3.5 158 100 A 10 PHE HE% A 10 PHE HBx 1.0 0.0 3.5 159 100 A 10 PHE HE% A 10 PHE HBy 1.0 0.0 3.5 160 101 A 10 PHE HE% A 10 PHE HBx 1.0 0.0 4.0 161 101 A 10 PHE HE% A 10 PHE HBy 1.0 0.0 4.0 162 102 A 10 PHE HD% A 10 PHE HA 1.0 0.0 4.0 163 103 A 10 PHE HD% A 10 PHE HZ 1.0 0.0 4.0 164 104 A 10 PHE HD% A 10 PHE HBx 1.0 0.0 2.5 165 104 A 10 PHE HD% A 10 PHE HBy 1.0 0.0 2.5 166 105 A 10 PHE HD% A 10 PHE HBx 1.0 0.0 2.5 167 105 A 10 PHE HD% A 10 PHE HBy 1.0 0.0 2.5 168 106 A 10 PHE HD% A 10 PHE H 1.0 0.0 3.5 169 107 A 11 GLU HA A 11 GLU HGx 1.0 0.0 3.5 170 107 A 11 GLU HGy A 11 GLU HA 1.0 0.0 3.5 171 108 A 11 GLU HBy A 11 GLU HGx 1.0 0.0 2.5 172 108 A 11 GLU HBx A 11 GLU HGx 1.0 0.0 2.5 173 108 A 11 GLU HGy A 11 GLU HBx 1.0 0.0 2.5 174 108 A 11 GLU HBy A 11 GLU HGy 1.0 0.0 2.5 175 109 A 12 VAL HG21 A 12 VAL HA 1.0 0.0 2.5 176 110 A 12 VAL H A 12 VAL HB 1.0 0.0 3.5 177 111 A 12 VAL HA A 12 VAL H 1.0 0.0 3.0 178 112 A 12 VAL HG11 A 12 VAL HA 1.0 0.0 3.5 179 113 A 13 ARG HDy A 13 ARG HGx 1.0 0.0 2.5 180 113 A 13 ARG HGy A 13 ARG HDx 1.0 0.0 2.5 181 113 A 13 ARG HDy A 13 ARG HGy 1.0 0.0 2.5 182 113 A 13 ARG HDx A 13 ARG HGx 1.0 0.0 2.5 183 114 A 13 ARG HBy A 13 ARG HDx 1.0 0.0 2.5 184 114 A 13 ARG HBx A 13 ARG HDx 1.0 0.0 2.5 185 114 A 13 ARG HDy A 13 ARG HBx 1.0 0.0 2.5 186 114 A 13 ARG HDy A 13 ARG HBy 1.0 0.0 2.5 187 115 A 13 ARG HA A 13 ARG HGx 1.0 0.0 3.5 188 115 A 13 ARG HA A 13 ARG HGy 1.0 0.0 3.5 189 116 A 13 ARG HA A 13 ARG HGx 1.0 0.0 3.5 190 116 A 13 ARG HA A 13 ARG HGy 1.0 0.0 3.5 191 117 A 13 ARG H A 13 ARG HGx 1.0 0.0 4.5 192 117 A 13 ARG H A 13 ARG HGy 1.0 0.0 4.5 193 118 A 13 ARG H A 13 ARG HGx 1.0 0.0 4.0 194 118 A 13 ARG H A 13 ARG HGy 1.0 0.0 4.0 195 119 A 13 ARG HBx A 13 ARG HGx 1.0 0.0 3.5 196 119 A 13 ARG HBy A 13 ARG HGx 1.0 0.0 3.5 197 119 A 13 ARG HGy A 13 ARG HBx 1.0 0.0 3.5 198 119 A 13 ARG HGy A 13 ARG HBy 1.0 0.0 3.5 199 120 A 13 ARG H A 13 ARG HBx 1.0 0.0 3.5 200 120 A 13 ARG H A 13 ARG HBy 1.0 0.0 3.5 201 121 A 13 ARG HDy A 13 ARG HGx 1.0 0.0 3.5 202 121 A 13 ARG HGy A 13 ARG HDx 1.0 0.0 3.5 203 121 A 13 ARG HDy A 13 ARG HGy 1.0 0.0 3.5 204 121 A 13 ARG HDx A 13 ARG HGx 1.0 0.0 3.5 205 122 A 13 ARG HDy A 13 ARG HGx 1.0 0.0 3.5 206 122 A 13 ARG HGy A 13 ARG HDx 1.0 0.0 3.5 207 122 A 13 ARG HDy A 13 ARG HGy 1.0 0.0 3.5 208 122 A 13 ARG HDx A 13 ARG HGx 1.0 0.0 3.5 209 123 A 13 ARG HE A 13 ARG HDx 1.0 0.0 4.5 210 123 A 13 ARG HDy A 13 ARG HE 1.0 0.0 4.5 211 124 A 13 ARG HA A 13 ARG HDx 1.0 0.0 4.0 212 124 A 13 ARG HA A 13 ARG HDy 1.0 0.0 4.0 213 125 A 13 ARG HBx A 13 ARG HGx 1.0 0.0 3.5 214 125 A 13 ARG HBy A 13 ARG HGx 1.0 0.0 3.5 215 125 A 13 ARG HGy A 13 ARG HBx 1.0 0.0 3.5 216 125 A 13 ARG HGy A 13 ARG HBy 1.0 0.0 3.5 217 126 A 14 HIS H A 14 HIS HA 1.0 0.0 2.5 218 127 A 14 HIS HD2 A 14 HIS H 1.0 0.0 3.5 219 128 A 14 HIS HD2 A 14 HIS HA 1.0 0.0 3.0 220 129 A 14 HIS HD2 A 14 HIS HBx 1.0 0.0 4.0 221 129 A 14 HIS HD2 A 14 HIS HBy 1.0 0.0 4.0 222 130 A 14 HIS H A 14 HIS HBx 1.0 0.0 3.5 223 130 A 14 HIS H A 14 HIS HBy 1.0 0.0 3.5 224 131 A 14 HIS H A 14 HIS HBx 1.0 0.0 3.5 225 131 A 14 HIS H A 14 HIS HBy 1.0 0.0 3.5 226 132 A 14 HIS HD2 A 14 HIS HBx 1.0 0.0 3.5 227 132 A 14 HIS HD2 A 14 HIS HBy 1.0 0.0 3.5 228 133 A 15 GLN HE2x A 15 GLN HGx 1.0 0.0 4.5 229 133 A 15 GLN HGy A 15 GLN HE2x 1.0 0.0 4.5 230 134 A 15 GLN H A 15 GLN HGx 1.0 0.0 3.5 231 134 A 15 GLN HGy A 15 GLN H 1.0 0.0 3.5 232 135 A 15 GLN H A 15 GLN HBx 1.0 0.0 3.5 233 135 A 15 GLN HBy A 15 GLN H 1.0 0.0 3.5 234 136 A 15 GLN H A 15 GLN HBx 1.0 0.0 3.5 235 136 A 15 GLN HBy A 15 GLN H 1.0 0.0 3.5 236 137 A 15 GLN HA A 15 GLN H 1.0 0.0 3.0 237 138 A 15 GLN HA A 15 GLN HGx 1.0 0.0 3.5 238 138 A 15 GLN HGy A 15 GLN HA 1.0 0.0 3.5 239 139 A 15 GLN HBy A 15 GLN HGx 1.0 0.0 3.5 240 139 A 15 GLN HBx A 15 GLN HGx 1.0 0.0 3.5 241 139 A 15 GLN HGy A 15 GLN HBx 1.0 0.0 3.5 242 139 A 15 GLN HGy A 15 GLN HBy 1.0 0.0 3.5 243 140 A 15 GLN HBy A 15 GLN HGx 1.0 0.0 3.5 244 140 A 15 GLN HBx A 15 GLN HGx 1.0 0.0 3.5 245 140 A 15 GLN HGy A 15 GLN HBx 1.0 0.0 3.5 246 140 A 15 GLN HGy A 15 GLN HBy 1.0 0.0 3.5 247 141 A 15 GLN HE2y A 15 GLN HGx 1.0 0.0 4.5 248 141 A 15 GLN HGy A 15 GLN HE2y 1.0 0.0 4.5 249 142 A 16 LYS HDy A 16 LYS HEx 1.0 0.0 2.5 250 142 A 16 LYS HEy A 16 LYS HDx 1.0 0.0 2.5 251 142 A 16 LYS HDy A 16 LYS HEy 1.0 0.0 2.5 252 142 A 16 LYS HDx A 16 LYS HEx 1.0 0.0 2.5 253 143 A 16 LYS H A 16 LYS HA 1.0 0.0 3.5 254 144 A 16 LYS HA A 16 LYS HGx 1.0 0.0 5.5 255 144 A 16 LYS HA A 16 LYS HGy 1.0 0.0 5.5 256 145 A 16 LYS HBy A 16 LYS HGx 1.0 0.0 4.5 257 145 A 16 LYS HBx A 16 LYS HGx 1.0 0.0 4.5 258 145 A 16 LYS HGy A 16 LYS HBx 1.0 0.0 4.5 259 145 A 16 LYS HBy A 16 LYS HGy 1.0 0.0 4.5 260 146 A 16 LYS H A 16 LYS HBx 1.0 0.0 3.5 261 146 A 16 LYS H A 16 LYS HBy 1.0 0.0 3.5 262 147 A 16 LYS HBy A 16 LYS HGx 1.0 0.0 3.5 263 147 A 16 LYS HBx A 16 LYS HGx 1.0 0.0 3.5 264 147 A 16 LYS HGy A 16 LYS HBx 1.0 0.0 3.5 265 147 A 16 LYS HBy A 16 LYS HGy 1.0 0.0 3.5 266 148 A 16 LYS HBx A 16 LYS HGx 1.0 0.0 3.5 267 148 A 16 LYS HBy A 16 LYS HGx 1.0 0.0 3.5 268 148 A 16 LYS HGy A 16 LYS HBx 1.0 0.0 3.5 269 148 A 16 LYS HBy A 16 LYS HGy 1.0 0.0 3.5 270 149 A 16 LYS H A 16 LYS HBx 1.0 0.0 3.5 271 149 A 16 LYS H A 16 LYS HBy 1.0 0.0 3.5 272 150 B 3 GLU HA B 6 HIS HBx 1.0 0.0 3.5 273 150 B 3 GLU HA B 6 HIS HBy 1.0 0.0 3.5 274 151 B 2 ALA H B 4 PHE HD% 1.0 0.0 4.0 275 152 B 2 ALA HB% B 6 HIS HD2 1.0 0.0 4.5 276 153 B 2 ALA HB% B 6 HIS HBx 1.0 0.0 3.5 277 153 B 6 HIS HBy B 2 ALA HB% 1.0 0.0 3.5 278 154 B 3 GLU HBx B 6 HIS HBx 1.0 0.0 3.5 279 154 B 3 GLU HBy B 6 HIS HBx 1.0 0.0 3.5 280 154 B 6 HIS HBy B 3 GLU HBx 1.0 0.0 3.5 281 154 B 6 HIS HBy B 3 GLU HBy 1.0 0.0 3.5 282 155 B 3 GLU HBx B 6 HIS HBx 1.0 0.0 4.5 283 155 B 3 GLU HBy B 6 HIS HBx 1.0 0.0 4.5 284 155 B 6 HIS HBy B 3 GLU HBx 1.0 0.0 4.5 285 155 B 6 HIS HBy B 3 GLU HBy 1.0 0.0 4.5 286 156 B 10 PHE HE% B 8 SER HBx 1.0 0.0 4.5 287 156 B 10 PHE HE% B 8 SER HBy 1.0 0.0 4.5 288 157 B 10 PHE HD% B 8 SER HBx 1.0 0.0 4.5 289 157 B 8 SER HBy B 10 PHE HD% 1.0 0.0 4.5 290 158 B 10 PHE HD% B 8 SER HBx 1.0 0.0 4.0 291 158 B 8 SER HBy B 10 PHE HD% 1.0 0.0 4.0 292 159 B 6 HIS HD2 B 7 ASP H 1.0 0.0 4.5 293 160 B 10 PHE HA B 13 ARG HA 1.0 0.0 6.0 294 161 B 12 VAL HGx% B 9 GLY HAx 1.0 0.0 3.5 295 162 B 9 GLY HAx B 12 VAL HGy% 1.0 0.0 5.0 296 163 B 10 PHE HE% B 12 VAL HGx% 1.0 0.0 6.0 297 164 B 10 PHE HD% B 12 VAL HGy% 1.0 0.0 6.0 298 165 B 10 PHE HD% B 12 VAL HGx% 1.0 0.0 5.5 299 166 B 12 VAL HA B 15 GLN HGx 1.0 0.0 5.5 300 166 B 15 GLN HGy B 12 VAL HA 1.0 0.0 5.5 301 167 B 2 ALA H B 1 ASP HA 1.0 0.0 2.5 302 168 B 2 ALA H B 1 ASP HBx 1.0 0.0 3.5 303 168 B 2 ALA H B 1 ASP HBy 1.0 0.0 3.5 304 169 B 2 ALA H B 1 ASP HBx 1.0 0.0 3.5 305 169 B 2 ALA H B 1 ASP HBy 1.0 0.0 3.5 306 170 B 2 ALA HB% B 1 ASP HA 1.0 0.0 4.5 307 171 B 2 ALA HB% B 3 GLU H 1.0 0.0 4.0 308 172 B 4 PHE HD% B 3 GLU H 1.0 0.0 4.5 309 173 B 3 GLU HA B 4 PHE H 1.0 0.0 3.5 310 174 B 5 GLY H B 4 PHE HBx 1.0 0.0 3.5 311 174 B 4 PHE HBy B 5 GLY H 1.0 0.0 3.5 312 175 B 4 PHE HD% B 5 GLY HAy 1.0 0.0 3.5 313 175 B 4 PHE HD% B 5 GLY HAx 1.0 0.0 3.5 314 176 B 4 PHE HD% B 5 GLY HAy 1.0 0.0 4.5 315 176 B 4 PHE HD% B 5 GLY HAx 1.0 0.0 4.5 316 177 B 6 HIS H B 5 GLY HAy 1.0 0.0 3.5 317 178 B 5 GLY HAx B 6 HIS H 1.0 0.0 3.0 318 179 B 7 ASP H B 6 HIS HBx 1.0 0.0 4.0 319 179 B 6 HIS HBy B 7 ASP H 1.0 0.0 4.0 320 180 B 7 ASP H B 6 HIS HA 1.0 0.0 2.5 321 181 B 6 HIS HD2 B 7 ASP HA 1.0 0.0 5.0 322 182 B 7 ASP HA B 8 SER H 1.0 0.0 3.0 323 183 B 9 GLY H B 10 PHE H 1.0 0.0 2.5 324 184 B 10 PHE H B 9 GLY HAy 1.0 0.0 3.5 325 185 B 9 GLY HAx B 10 PHE H 1.0 0.0 3.0 326 186 B 10 PHE HA B 11 GLU HBx 1.0 0.0 5.5 327 186 B 10 PHE HA B 11 GLU HBy 1.0 0.0 5.5 328 187 B 10 PHE HD% B 11 GLU HGx 1.0 0.0 4.5 329 187 B 10 PHE HD% B 11 GLU HGy 1.0 0.0 4.5 330 188 B 10 PHE HD% B 11 GLU HBx 1.0 0.0 4.5 331 188 B 10 PHE HD% B 11 GLU HBy 1.0 0.0 4.5 332 189 B 10 PHE HD% B 11 GLU HA 1.0 0.0 4.5 333 190 B 11 GLU HA B 12 VAL H 1.0 0.0 3.5 334 191 B 12 VAL HA B 11 GLU HGx 1.0 0.0 4.5 335 191 B 12 VAL HA B 11 GLU HGy 1.0 0.0 4.5 336 192 B 12 VAL HGx% B 13 ARG H 1.0 0.0 4.0 337 193 B 12 VAL HGy% B 13 ARG HDx 1.0 0.0 5.0 338 193 B 12 VAL HGy% B 13 ARG HDy 1.0 0.0 5.0 339 194 B 12 VAL HGy% B 13 ARG H 1.0 0.0 3.5 340 195 B 13 ARG HA B 12 VAL HGy% 1.0 0.0 4.5 341 196 B 13 ARG HA B 12 VAL HGx% 1.0 0.0 4.5 342 197 B 12 VAL HA B 13 ARG HGx 1.0 0.0 5.0 343 197 B 12 VAL HA B 13 ARG HGy 1.0 0.0 5.0 344 198 B 14 HIS HD2 B 13 ARG HBx 1.0 0.0 5.0 345 198 B 13 ARG HBy B 14 HIS HD2 1.0 0.0 5.0 346 199 B 14 HIS H B 13 ARG HBx 1.0 0.0 3.5 347 199 B 13 ARG HBy B 14 HIS H 1.0 0.0 3.5 348 200 B 13 ARG HA B 14 HIS HD2 1.0 0.0 4.0 349 201 B 16 LYS H B 15 GLN HBx 1.0 0.0 4.5 350 201 B 15 GLN HBy B 16 LYS H 1.0 0.0 4.5 351 202 B 16 LYS H B 15 GLN HBx 1.0 0.0 4.5 352 202 B 15 GLN HBy B 16 LYS H 1.0 0.0 4.5 353 203 B 1 ASP HA B 1 ASP HBx 1.0 0.0 3.5 354 203 B 1 ASP HA B 1 ASP HBy 1.0 0.0 3.5 355 204 B 1 ASP HA B 1 ASP HBx 1.0 0.0 3.5 356 204 B 1 ASP HA B 1 ASP HBy 1.0 0.0 3.5 357 205 B 3 GLU HA B 3 GLU HBx 1.0 0.0 3.5 358 205 B 3 GLU HA B 3 GLU HBy 1.0 0.0 3.5 359 206 B 3 GLU HA B 3 GLU HBx 1.0 0.0 3.5 360 206 B 3 GLU HA B 3 GLU HBy 1.0 0.0 3.5 361 207 B 4 PHE HA B 4 PHE HBx 1.0 0.0 3.5 362 207 B 4 PHE HBy B 4 PHE HA 1.0 0.0 3.5 363 208 B 6 HIS HA B 6 HIS HBx 1.0 0.0 3.5 364 208 B 6 HIS HBy B 6 HIS HA 1.0 0.0 3.5 365 209 B 7 ASP HA B 7 ASP HBx 1.0 0.0 3.5 366 209 B 7 ASP HA B 7 ASP HBy 1.0 0.0 3.5 367 210 B 7 ASP HA B 7 ASP HBx 1.0 0.0 3.5 368 210 B 7 ASP HA B 7 ASP HBy 1.0 0.0 3.5 369 211 B 8 SER HA B 8 SER HBx 1.0 0.0 3.5 370 211 B 8 SER HBy B 8 SER HA 1.0 0.0 3.5 371 212 B 8 SER HA B 8 SER HBx 1.0 0.0 3.5 372 212 B 8 SER HBy B 8 SER HA 1.0 0.0 3.5 373 213 B 10 PHE HA B 10 PHE HBx 1.0 0.0 2.5 374 213 B 10 PHE HA B 10 PHE HBy 1.0 0.0 2.5 375 214 B 10 PHE HA B 10 PHE HBx 1.0 0.0 2.5 376 214 B 10 PHE HA B 10 PHE HBy 1.0 0.0 2.5 377 215 B 11 GLU HA B 11 GLU HBx 1.0 0.0 2.5 378 215 B 11 GLU HBy B 11 GLU HA 1.0 0.0 2.5 379 216 B 12 VAL HA B 12 VAL HB 1.0 0.0 2.5 380 217 B 13 ARG HA B 13 ARG HBx 1.0 0.0 2.5 381 217 B 13 ARG HA B 13 ARG HBy 1.0 0.0 2.5 382 218 B 14 HIS HA B 14 HIS HBx 1.0 0.0 3.5 383 218 B 14 HIS HA B 14 HIS HBy 1.0 0.0 3.5 384 219 B 14 HIS HA B 14 HIS HBx 1.0 0.0 2.5 385 219 B 14 HIS HA B 14 HIS HBy 1.0 0.0 2.5 386 220 B 15 GLN HA B 15 GLN HBx 1.0 0.0 3.5 387 220 B 15 GLN HBy B 15 GLN HA 1.0 0.0 3.5 388 221 B 15 GLN HA B 15 GLN HBx 1.0 0.0 3.5 389 221 B 15 GLN HBy B 15 GLN HA 1.0 0.0 3.5 390 222 B 16 LYS HA B 16 LYS HBx 1.0 0.0 3.5 391 222 B 16 LYS HA B 16 LYS HBy 1.0 0.0 3.5 392 223 B 16 LYS HA B 16 LYS HBx 1.0 0.0 3.5 393 223 B 16 LYS HA B 16 LYS HBy 1.0 0.0 3.5 394 224 B 2 ALA H B 2 ALA HA 1.0 0.0 2.5 395 225 B 2 ALA H B 2 ALA HB% 1.0 0.0 3.5 396 226 B 3 GLU HA B 3 GLU H 1.0 0.0 3.0 397 227 B 3 GLU HA B 3 GLU HGx 1.0 0.0 2.5 398 227 B 3 GLU HA B 3 GLU HGy 1.0 0.0 2.5 399 228 B 4 PHE HE% B 4 PHE HBx 1.0 0.0 4.5 400 228 B 4 PHE HBy B 4 PHE HE% 1.0 0.0 4.5 401 229 B 4 PHE H B 4 PHE HBx 1.0 0.0 3.0 402 229 B 4 PHE H B 4 PHE HBy 1.0 0.0 3.0 403 230 B 4 PHE HD% B 4 PHE HBx 1.0 0.0 2.5 404 230 B 4 PHE HD% B 4 PHE HBy 1.0 0.0 2.5 405 231 B 4 PHE HD% B 4 PHE H 1.0 0.0 4.0 406 232 B 4 PHE HD% B 4 PHE HA 1.0 0.0 4.0 407 233 B 5 GLY H B 5 GLY HAy 1.0 0.0 2.5 408 234 B 5 GLY H B 5 GLY HAx 1.0 0.0 3.0 409 235 B 6 HIS H B 6 HIS HBx 1.0 0.0 2.5 410 235 B 6 HIS HBy B 6 HIS H 1.0 0.0 2.5 411 236 B 6 HIS H B 6 HIS HA 1.0 0.0 3.0 412 237 B 6 HIS HD2 B 6 HIS H 1.0 0.0 5.0 413 238 B 6 HIS HD2 B 6 HIS HA 1.0 0.0 4.0 414 239 B 6 HIS HD2 B 6 HIS HBx 1.0 0.0 3.0 415 239 B 6 HIS HBy B 6 HIS HD2 1.0 0.0 3.0 416 240 B 7 ASP H B 7 ASP HBx 1.0 0.0 3.5 417 240 B 7 ASP H B 7 ASP HBy 1.0 0.0 3.5 418 241 B 7 ASP H B 7 ASP HBx 1.0 0.0 3.5 419 241 B 7 ASP H B 7 ASP HBy 1.0 0.0 3.5 420 242 B 7 ASP H B 7 ASP HA 1.0 0.0 3.0 421 243 B 9 GLY H B 9 GLY HAy 1.0 0.0 3.0 422 244 B 9 GLY HAx B 9 GLY H 1.0 0.0 2.5 423 245 B 10 PHE HA B 10 PHE H 1.0 0.0 3.0 424 246 B 10 PHE HE% B 10 PHE HA 1.0 0.0 6.0 425 247 B 10 PHE H B 10 PHE HBx 1.0 0.0 3.5 426 247 B 10 PHE H B 10 PHE HBy 1.0 0.0 3.5 427 248 B 10 PHE H B 10 PHE HBx 1.0 0.0 3.5 428 248 B 10 PHE H B 10 PHE HBy 1.0 0.0 3.5 429 249 B 10 PHE HE% B 10 PHE HBx 1.0 0.0 3.5 430 249 B 10 PHE HE% B 10 PHE HBy 1.0 0.0 3.5 431 250 B 10 PHE HE% B 10 PHE HBx 1.0 0.0 4.0 432 250 B 10 PHE HE% B 10 PHE HBy 1.0 0.0 4.0 433 251 B 10 PHE HD% B 10 PHE HA 1.0 0.0 4.0 434 252 B 10 PHE HD% B 10 PHE HZ 1.0 0.0 4.0 435 253 B 10 PHE HD% B 10 PHE HBx 1.0 0.0 2.5 436 253 B 10 PHE HD% B 10 PHE HBy 1.0 0.0 2.5 437 254 B 10 PHE HD% B 10 PHE HBx 1.0 0.0 2.5 438 254 B 10 PHE HD% B 10 PHE HBy 1.0 0.0 2.5 439 255 B 10 PHE HD% B 10 PHE H 1.0 0.0 3.5 440 256 B 11 GLU HA B 11 GLU HGx 1.0 0.0 3.5 441 256 B 11 GLU HGy B 11 GLU HA 1.0 0.0 3.5 442 257 B 11 GLU HBx B 11 GLU HGx 1.0 0.0 2.5 443 257 B 11 GLU HBy B 11 GLU HGx 1.0 0.0 2.5 444 257 B 11 GLU HGy B 11 GLU HBx 1.0 0.0 2.5 445 257 B 11 GLU HBy B 11 GLU HGy 1.0 0.0 2.5 446 258 B 12 VAL HGy% B 12 VAL HA 1.0 0.0 2.5 447 259 B 12 VAL H B 12 VAL HB 1.0 0.0 3.5 448 260 B 12 VAL HA B 12 VAL H 1.0 0.0 3.0 449 261 B 12 VAL HGx% B 12 VAL HA 1.0 0.0 3.5 450 262 B 13 ARG HDx B 13 ARG HGx 1.0 0.0 2.5 451 262 B 13 ARG HDy B 13 ARG HGx 1.0 0.0 2.5 452 262 B 13 ARG HGy B 13 ARG HDx 1.0 0.0 2.5 453 262 B 13 ARG HDy B 13 ARG HGy 1.0 0.0 2.5 454 263 B 13 ARG HBx B 13 ARG HDx 1.0 0.0 2.5 455 263 B 13 ARG HBy B 13 ARG HDx 1.0 0.0 2.5 456 263 B 13 ARG HDy B 13 ARG HBx 1.0 0.0 2.5 457 263 B 13 ARG HDy B 13 ARG HBy 1.0 0.0 2.5 458 264 B 13 ARG HA B 13 ARG HGx 1.0 0.0 3.5 459 264 B 13 ARG HA B 13 ARG HGy 1.0 0.0 3.5 460 265 B 13 ARG HA B 13 ARG HGx 1.0 0.0 3.5 461 265 B 13 ARG HA B 13 ARG HGy 1.0 0.0 3.5 462 266 B 13 ARG H B 13 ARG HGx 1.0 0.0 4.5 463 266 B 13 ARG H B 13 ARG HGy 1.0 0.0 4.5 464 267 B 13 ARG H B 13 ARG HGx 1.0 0.0 4.0 465 267 B 13 ARG H B 13 ARG HGy 1.0 0.0 4.0 466 268 B 13 ARG HBx B 13 ARG HGx 1.0 0.0 3.5 467 268 B 13 ARG HBy B 13 ARG HGx 1.0 0.0 3.5 468 268 B 13 ARG HGy B 13 ARG HBx 1.0 0.0 3.5 469 268 B 13 ARG HGy B 13 ARG HBy 1.0 0.0 3.5 470 269 B 13 ARG H B 13 ARG HBx 1.0 0.0 3.5 471 269 B 13 ARG H B 13 ARG HBy 1.0 0.0 3.5 472 270 B 13 ARG HDx B 13 ARG HGx 1.0 0.0 3.5 473 270 B 13 ARG HDy B 13 ARG HGx 1.0 0.0 3.5 474 270 B 13 ARG HGy B 13 ARG HDx 1.0 0.0 3.5 475 270 B 13 ARG HDy B 13 ARG HGy 1.0 0.0 3.5 476 271 B 13 ARG HDx B 13 ARG HGx 1.0 0.0 3.5 477 271 B 13 ARG HDy B 13 ARG HGx 1.0 0.0 3.5 478 271 B 13 ARG HGy B 13 ARG HDx 1.0 0.0 3.5 479 271 B 13 ARG HDy B 13 ARG HGy 1.0 0.0 3.5 480 272 B 13 ARG HE B 13 ARG HDx 1.0 0.0 4.5 481 272 B 13 ARG HDy B 13 ARG HE 1.0 0.0 4.5 482 273 B 13 ARG HA B 13 ARG HDx 1.0 0.0 4.0 483 273 B 13 ARG HA B 13 ARG HDy 1.0 0.0 4.0 484 274 B 13 ARG HBx B 13 ARG HGx 1.0 0.0 3.5 485 274 B 13 ARG HBy B 13 ARG HGx 1.0 0.0 3.5 486 274 B 13 ARG HGy B 13 ARG HBx 1.0 0.0 3.5 487 274 B 13 ARG HGy B 13 ARG HBy 1.0 0.0 3.5 488 275 B 14 HIS H B 14 HIS HA 1.0 0.0 2.5 489 276 B 14 HIS HD2 B 14 HIS H 1.0 0.0 3.5 490 277 B 14 HIS HD2 B 14 HIS HA 1.0 0.0 3.0 491 278 B 14 HIS HD2 B 14 HIS HBx 1.0 0.0 4.0 492 278 B 14 HIS HD2 B 14 HIS HBy 1.0 0.0 4.0 493 279 B 14 HIS H B 14 HIS HBx 1.0 0.0 3.5 494 279 B 14 HIS H B 14 HIS HBy 1.0 0.0 3.5 495 280 B 14 HIS H B 14 HIS HBx 1.0 0.0 3.5 496 280 B 14 HIS H B 14 HIS HBy 1.0 0.0 3.5 497 281 B 14 HIS HD2 B 14 HIS HBx 1.0 0.0 3.5 498 281 B 14 HIS HD2 B 14 HIS HBy 1.0 0.0 3.5 499 282 B 15 GLN HE2y B 15 GLN HGx 1.0 0.0 4.5 500 282 B 15 GLN HGy B 15 GLN HE2y 1.0 0.0 4.5 501 283 B 15 GLN H B 15 GLN HGx 1.0 0.0 3.5 502 283 B 15 GLN HGy B 15 GLN H 1.0 0.0 3.5 503 284 B 15 GLN H B 15 GLN HBx 1.0 0.0 3.5 504 284 B 15 GLN HBy B 15 GLN H 1.0 0.0 3.5 505 285 B 15 GLN H B 15 GLN HBx 1.0 0.0 3.5 506 285 B 15 GLN HBy B 15 GLN H 1.0 0.0 3.5 507 286 B 15 GLN HA B 15 GLN H 1.0 0.0 3.0 508 287 B 15 GLN HA B 15 GLN HGx 1.0 0.0 3.5 509 287 B 15 GLN HGy B 15 GLN HA 1.0 0.0 3.5 510 288 B 15 GLN HBx B 15 GLN HGx 1.0 0.0 3.5 511 288 B 15 GLN HBy B 15 GLN HGx 1.0 0.0 3.5 512 288 B 15 GLN HGy B 15 GLN HBx 1.0 0.0 3.5 513 288 B 15 GLN HGy B 15 GLN HBy 1.0 0.0 3.5 514 289 B 15 GLN HBx B 15 GLN HGx 1.0 0.0 3.5 515 289 B 15 GLN HBy B 15 GLN HGx 1.0 0.0 3.5 516 289 B 15 GLN HGy B 15 GLN HBx 1.0 0.0 3.5 517 289 B 15 GLN HGy B 15 GLN HBy 1.0 0.0 3.5 518 290 B 15 GLN HE2x B 15 GLN HGx 1.0 0.0 4.5 519 290 B 15 GLN HGy B 15 GLN HE2x 1.0 0.0 4.5 520 291 B 16 LYS HDx B 16 LYS HEx 1.0 0.0 2.5 521 291 B 16 LYS HDy B 16 LYS HEx 1.0 0.0 2.5 522 291 B 16 LYS HEy B 16 LYS HDx 1.0 0.0 2.5 523 291 B 16 LYS HDy B 16 LYS HEy 1.0 0.0 2.5 524 292 B 16 LYS H B 16 LYS HA 1.0 0.0 3.5 525 293 B 16 LYS HA B 16 LYS HGx 1.0 0.0 5.5 526 293 B 16 LYS HA B 16 LYS HGy 1.0 0.0 5.5 527 294 B 16 LYS HBy B 16 LYS HGx 1.0 0.0 4.5 528 294 B 16 LYS HBx B 16 LYS HGx 1.0 0.0 4.5 529 294 B 16 LYS HGy B 16 LYS HBx 1.0 0.0 4.5 530 294 B 16 LYS HBy B 16 LYS HGy 1.0 0.0 4.5 531 295 B 16 LYS H B 16 LYS HBx 1.0 0.0 3.5 532 295 B 16 LYS H B 16 LYS HBy 1.0 0.0 3.5 533 296 B 16 LYS HBx B 16 LYS HGx 1.0 0.0 3.5 534 296 B 16 LYS HBy B 16 LYS HGx 1.0 0.0 3.5 535 296 B 16 LYS HGy B 16 LYS HBx 1.0 0.0 3.5 536 296 B 16 LYS HBy B 16 LYS HGy 1.0 0.0 3.5 537 297 B 16 LYS HBx B 16 LYS HGx 1.0 0.0 3.5 538 297 B 16 LYS HBy B 16 LYS HGx 1.0 0.0 3.5 539 297 B 16 LYS HGy B 16 LYS HBx 1.0 0.0 3.5 540 297 B 16 LYS HBy B 16 LYS HGy 1.0 0.0 3.5 541 298 B 16 LYS H B 16 LYS HBx 1.0 0.0 3.5 542 298 B 16 LYS H B 16 LYS HBy 1.0 0.0 3.5 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.restraint_origin undefined _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 C 1 ZN ZN A 6 HIS ND1 1.0 1.6 2.6 2 2 C 1 ZN ZN A 14 HIS NE2 1.0 1.6 2.6 3 3 C 1 ZN ZN B 6 HIS ND1 1.0 1.6 2.6 4 4 C 1 ZN ZN B 14 HIS NE2 1.0 1.6 2.6 stop_ save_ save_CNS/XPLOR_dihedral_4 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_4 _nef_dihedral_restraint_list.potential_type square-well-parabolic _nef_dihedral_restraint_list.restraint_origin . loop_ _nef_dihedral_restraint.index _nef_dihedral_restraint.restraint_id _nef_dihedral_restraint.chain_code_1 _nef_dihedral_restraint.sequence_code_1 _nef_dihedral_restraint.residue_name_1 _nef_dihedral_restraint.atom_name_1 _nef_dihedral_restraint.chain_code_2 _nef_dihedral_restraint.sequence_code_2 _nef_dihedral_restraint.residue_name_2 _nef_dihedral_restraint.atom_name_2 _nef_dihedral_restraint.chain_code_3 _nef_dihedral_restraint.sequence_code_3 _nef_dihedral_restraint.residue_name_3 _nef_dihedral_restraint.atom_name_3 _nef_dihedral_restraint.chain_code_4 _nef_dihedral_restraint.sequence_code_4 _nef_dihedral_restraint.residue_name_4 _nef_dihedral_restraint.atom_name_4 _nef_dihedral_restraint.weight _nef_dihedral_restraint.lower_limit _nef_dihedral_restraint.upper_limit _nef_dihedral_restraint.name 1 1 A 7 ASP C A 8 SER N A 8 SER CA A 8 SER C 1.0 -170.0 -110.0 PHI 2 2 B 7 ASP C B 8 SER N B 8 SER CA B 8 SER C 1.0 -170.0 -110.0 PHI 3 3 A 6 HIS ND1 B 14 HIS NE2 C 1 ZN ZN B 6 HIS ND1 1.0 115.0 125.0 . 4 4 A 6 HIS ND1 B 14 HIS NE2 C 1 ZN ZN B 6 HIS ND1 1.0 115.0 125.0 . 5 5 A 6 HIS ND1 B 14 HIS NE2 C 1 ZN ZN B 6 HIS ND1 1.0 115.0 125.0 . 6 6 B 6 HIS ND1 B 14 HIS NE2 C 1 ZN ZN A 14 HIS NE2 1.0 115.0 125.0 . 7 7 B 6 HIS ND1 B 14 HIS NE2 C 1 ZN ZN A 14 HIS NE2 1.0 115.0 125.0 . 8 8 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 9 9 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 10 10 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 11 11 B 6 HIS ND1 A 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 12 12 B 6 HIS ND1 A 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 13 13 B 6 HIS ND1 A 14 HIS NE2 C 1 ZN ZN A 6 HIS ND1 1.0 115.0 125.0 . 14 14 C 1 ZN ZN A 6 HIS ND1 A 6 HIS CE1 A 6 HIS NE2 1.0 175.0 185.0 . 15 15 C 1 ZN ZN A 6 HIS ND1 A 6 HIS CG A 6 HIS CD2 1.0 -185.0 -175.0 . 16 16 C 1 ZN ZN A 14 HIS NE2 A 14 HIS CE1 A 14 HIS ND1 1.0 175.0 185.0 . 17 17 C 1 ZN ZN A 14 HIS NE2 A 14 HIS CD2 A 14 HIS CG 1.0 -185.0 -175.0 . 18 18 C 1 ZN ZN B 6 HIS ND1 B 6 HIS CE1 B 6 HIS NE2 1.0 175.0 185.0 . 19 19 C 1 ZN ZN B 6 HIS ND1 B 6 HIS CG B 6 HIS CD2 1.0 -185.0 -175.0 . 20 20 C 1 ZN ZN B 14 HIS NE2 B 14 HIS CE1 B 14 HIS ND1 1.0 175.0 185.0 . 21 21 C 1 ZN ZN B 14 HIS NE2 B 14 HIS CD2 B 14 HIS CG 1.0 -185.0 -175.0 . stop_ save_