data_nef_c18203_2lo9 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 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 5 CYS SG 1 17 CYS SG 1 6 CYS SG 1 23 CYS SG 1 13 CYS SG 1 24 CYS SG 1 24 CYS C 1 25 NH2 N 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 1 VAL start . . 2 A 2 GLY middle . false 3 A 3 GLU middle . . 4 A 4 ARG middle . . 5 A 5 CYS middle -HG . 6 A 6 CYS middle -HG . 7 A 7 LYS middle . . 8 A 8 ASN middle . . 9 A 9 GLY middle . false 10 A 10 LYS middle . . 11 A 11 ARG middle . . 12 A 12 GLY middle . false 13 A 13 CYS middle -HG . 14 A 14 GLY middle . false 15 A 15 ARG middle . . 16 A 16 TRP middle . . 17 A 17 CYS middle -HG . 18 A 18 ARG middle . . 19 A 19 ASP middle . . 20 A 20 HIS middle . . 21 A 21 SER middle . . 22 A 22 ARG middle . . 23 A 23 CYS middle -HG . 24 A 24 CYS middle -HG . 25 A 25 NH2 end . . 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 A 1 VAL HA H 1 3.691 0.020 A 1 VAL HB H 1 2.106 0.020 A 1 VAL HG1% H 1 0.959 0.020 A 1 VAL HG2% H 1 0.959 0.020 A 1 VAL CA C 13 61.685 0.400 A 1 VAL CB C 13 32.626 0.400 A 1 VAL CGy C 13 20.266 0.400 A 1 VAL CGx C 13 19.879 0.400 A 2 GLY H H 1 8.729 0.020 A 2 GLY HAx H 1 3.856 0.020 A 2 GLY HAy H 1 4.023 0.020 A 2 GLY CA C 13 45.400 0.400 A 2 GLY N N 15 113.101 0.400 A 3 GLU H H 1 8.866 0.020 A 3 GLU HA H 1 4.115 0.020 A 3 GLU HB2 H 1 1.992 0.020 A 3 GLU HB3 H 1 1.992 0.020 A 3 GLU HGy H 1 2.345 0.020 A 3 GLU HGx H 1 2.231 0.020 A 3 GLU CA C 13 58.528 0.400 A 3 GLU CB C 13 29.582 0.400 A 3 GLU CG C 13 36.558 0.400 A 3 GLU N N 15 121.656 0.400 A 4 ARG H H 1 8.778 0.020 A 4 ARG HA H 1 4.345 0.020 A 4 ARG HBy H 1 1.925 0.020 A 4 ARG HBx H 1 1.855 0.020 A 4 ARG HD2 H 1 3.128 0.020 A 4 ARG HD3 H 1 3.128 0.020 A 4 ARG HE H 1 7.177 0.020 A 4 ARG HGy H 1 1.679 0.020 A 4 ARG HGx H 1 1.631 0.020 A 4 ARG CA C 13 56.846 0.400 A 4 ARG CB C 13 30.275 0.400 A 4 ARG CD C 13 43.493 0.400 A 4 ARG CG C 13 27.062 0.400 A 4 ARG N N 15 121.188 0.400 A 4 ARG NE N 15 84.391 0.400 A 5 CYS H H 1 8.483 0.020 A 5 CYS HA H 1 4.793 0.020 A 5 CYS HBy H 1 3.226 0.020 A 5 CYS HBx H 1 3.129 0.020 A 5 CYS CA C 13 56.003 0.400 A 5 CYS CB C 13 39.191 0.400 A 5 CYS N N 15 118.492 0.400 A 6 CYS H H 1 8.506 0.020 A 6 CYS HA H 1 4.506 0.020 A 6 CYS HBy H 1 3.534 0.020 A 6 CYS HBx H 1 3.147 0.020 A 6 CYS CA C 13 56.808 0.400 A 6 CYS CB C 13 42.915 0.400 A 6 CYS N N 15 114.976 0.400 A 7 LYS H H 1 8.003 0.020 A 7 LYS HA H 1 4.313 0.020 A 7 LYS HBy H 1 1.882 0.020 A 7 LYS HBx H 1 1.789 0.020 A 7 LYS HD2 H 1 1.676 0.020 A 7 LYS HD3 H 1 1.676 0.020 A 7 LYS HE2 H 1 2.992 0.020 A 7 LYS HE3 H 1 2.992 0.020 A 7 LYS HG2 H 1 1.395 0.020 A 7 LYS HG3 H 1 1.395 0.020 A 7 LYS CA C 13 56.888 0.400 A 7 LYS CB C 13 32.691 0.400 A 7 LYS CD C 13 29.191 0.400 A 7 LYS CE C 13 42.050 0.400 A 7 LYS CG C 13 24.620 0.400 A 7 LYS N N 15 120.758 0.400 A 8 ASN H H 1 8.635 0.020 A 8 ASN HA H 1 4.809 0.020 A 8 ASN HBy H 1 2.911 0.020 A 8 ASN HBx H 1 2.726 0.020 A 8 ASN HD21 H 1 7.076 0.020 A 8 ASN HD22 H 1 7.728 0.020 A 8 ASN CA C 13 53.017 0.400 A 8 ASN CB C 13 38.733 0.400 A 8 ASN N N 15 118.023 0.400 A 8 ASN ND2 N 15 113.569 0.400 A 9 GLY H H 1 8.273 0.020 A 9 GLY HAx H 1 3.823 0.020 A 9 GLY HAy H 1 4.099 0.020 A 9 GLY CA C 13 45.431 0.400 A 9 GLY N N 15 108.647 0.400 A 10 LYS H H 1 8.595 0.020 A 10 LYS HA H 1 4.285 0.020 A 10 LYS HB2 H 1 1.826 0.020 A 10 LYS HB3 H 1 1.826 0.020 A 10 LYS HD2 H 1 1.694 0.020 A 10 LYS HD3 H 1 1.694 0.020 A 10 LYS HE2 H 1 2.998 0.020 A 10 LYS HE3 H 1 2.998 0.020 A 10 LYS HG2 H 1 1.484 0.020 A 10 LYS HG3 H 1 1.484 0.020 A 10 LYS CA C 13 57.307 0.400 A 10 LYS CB C 13 30.004 0.400 A 10 LYS CD C 13 29.250 0.400 A 10 LYS CE C 13 42.121 0.400 A 10 LYS CG C 13 25.008 0.400 A 10 LYS N N 15 121.969 0.400 A 11 ARG H H 1 8.377 0.020 A 11 ARG HA H 1 4.270 0.020 A 11 ARG HBy H 1 1.924 0.020 A 11 ARG HBx H 1 1.866 0.020 A 11 ARG HD2 H 1 3.229 0.020 A 11 ARG HD3 H 1 3.229 0.020 A 11 ARG HE H 1 7.268 0.020 A 11 ARG HGy H 1 1.715 0.020 A 11 ARG HGx H 1 1.671 0.020 A 11 ARG CA C 13 57.382 0.400 A 11 ARG CB C 13 30.037 0.400 A 11 ARG CD C 13 43.161 0.400 A 11 ARG CG C 13 27.091 0.400 A 11 ARG N N 15 119.937 0.400 A 11 ARG NE N 15 84.444 0.400 A 12 GLY H H 1 8.045 0.020 A 12 GLY HAx H 1 3.902 0.020 A 12 GLY HAy H 1 4.103 0.020 A 12 GLY CA C 13 45.191 0.400 A 12 GLY N N 15 107.866 0.400 A 13 CYS H H 1 8.174 0.020 A 13 CYS HA H 1 4.706 0.020 A 13 CYS HBy H 1 3.378 0.020 A 13 CYS HBx H 1 3.110 0.020 A 13 CYS CA C 13 56.393 0.400 A 13 CYS CB C 13 43.530 0.400 A 13 CYS N N 15 118.687 0.400 A 14 GLY H H 1 8.595 0.020 A 14 GLY HAx H 1 3.972 0.020 A 14 GLY HAy H 1 4.286 0.020 A 14 GLY CA C 13 44.357 0.400 A 14 GLY N N 15 111.655 0.400 A 15 ARG H H 1 8.603 0.020 A 15 ARG HA H 1 3.807 0.020 A 15 ARG HB2 H 1 1.932 0.020 A 15 ARG HB3 H 1 1.932 0.020 A 15 ARG HD2 H 1 3.234 0.020 A 15 ARG HD3 H 1 3.234 0.020 A 15 ARG HE H 1 7.583 0.020 A 15 ARG HGy H 1 1.718 0.020 A 15 ARG HGx H 1 1.628 0.020 A 15 ARG CA C 13 60.024 0.400 A 15 ARG CB C 13 30.106 0.400 A 15 ARG CD C 13 43.330 0.400 A 15 ARG CG C 13 27.068 0.400 A 15 ARG N N 15 119.859 0.400 A 15 ARG NE N 15 85.641 0.400 A 16 TRP H H 1 8.771 0.020 A 16 TRP HA H 1 4.409 0.020 A 16 TRP HB2 H 1 3.392 0.020 A 16 TRP HB3 H 1 3.392 0.020 A 16 TRP HD1 H 1 7.252 0.020 A 16 TRP HE1 H 1 10.089 0.020 A 16 TRP HE3 H 1 7.489 0.020 A 16 TRP HH2 H 1 7.071 0.020 A 16 TRP HZ2 H 1 7.092 0.020 A 16 TRP HZ3 H 1 7.134 0.020 A 16 TRP CA C 13 62.774 0.400 A 16 TRP CB C 13 28.631 0.400 A 16 TRP CD1 C 13 127.125 0.400 A 16 TRP CE3 C 13 120.929 0.400 A 16 TRP CH2 C 13 124.524 0.400 A 16 TRP CZ2 C 13 114.426 0.400 A 16 TRP CZ3 C 13 122.268 0.400 A 16 TRP N N 15 118.804 0.400 A 16 TRP NE1 N 15 130.407 0.400 A 17 CYS H H 1 9.036 0.020 A 17 CYS HA H 1 4.434 0.020 A 17 CYS HBy H 1 3.308 0.020 A 17 CYS HBx H 1 3.111 0.020 A 17 CYS CA C 13 59.097 0.400 A 17 CYS CB C 13 38.378 0.400 A 17 CYS N N 15 118.922 0.400 A 18 ARG H H 1 8.843 0.020 A 18 ARG HA H 1 3.945 0.020 A 18 ARG HBy H 1 1.907 0.020 A 18 ARG HBx H 1 1.810 0.020 A 18 ARG HD2 H 1 3.239 0.020 A 18 ARG HD3 H 1 3.239 0.020 A 18 ARG HE H 1 7.279 0.020 A 18 ARG HG2 H 1 1.510 0.020 A 18 ARG HG3 H 1 1.510 0.020 A 18 ARG CA C 13 59.951 0.400 A 18 ARG CB C 13 29.969 0.400 A 18 ARG CD C 13 43.253 0.400 A 18 ARG CG C 13 28.334 0.400 A 18 ARG N N 15 122.086 0.400 A 18 ARG NE N 15 83.961 0.400 A 19 ASP H H 1 7.696 0.020 A 19 ASP HA H 1 4.433 0.020 A 19 ASP HBy H 1 2.345 0.020 A 19 ASP HBx H 1 2.075 0.020 A 19 ASP CA C 13 55.196 0.400 A 19 ASP CB C 13 40.879 0.400 A 19 ASP N N 15 116.226 0.400 A 20 HIS H H 1 7.545 0.020 A 20 HIS HA H 1 4.503 0.020 A 20 HIS HBy H 1 2.792 0.020 A 20 HIS HBx H 1 1.372 0.020 A 20 HIS HD2 H 1 6.495 0.020 A 20 HIS HE1 H 1 8.286 0.020 A 20 HIS CA C 13 56.641 0.400 A 20 HIS CB C 13 28.971 0.400 A 20 HIS CD2 C 13 119.865 0.400 A 20 HIS CE1 C 13 135.604 0.400 A 20 HIS N N 15 113.726 0.400 A 21 SER H H 1 8.156 0.020 A 21 SER HA H 1 4.865 0.020 A 21 SER HBy H 1 4.029 0.020 A 21 SER HBx H 1 3.965 0.020 A 21 SER CA C 13 57.689 0.400 A 21 SER CB C 13 66.139 0.400 A 21 SER N N 15 115.523 0.400 A 22 ARG H H 1 9.179 0.020 A 22 ARG HA H 1 4.402 0.020 A 22 ARG HBy H 1 1.989 0.020 A 22 ARG HBx H 1 1.794 0.020 A 22 ARG HD2 H 1 3.204 0.020 A 22 ARG HD3 H 1 3.204 0.020 A 22 ARG HE H 1 7.252 0.020 A 22 ARG HG2 H 1 1.681 0.020 A 22 ARG HG3 H 1 1.681 0.020 A 22 ARG CA C 13 56.964 0.400 A 22 ARG CB C 13 29.771 0.400 A 22 ARG CD C 13 43.186 0.400 A 22 ARG CG C 13 27.078 0.400 A 22 ARG N N 15 125.719 0.400 A 22 ARG NE N 15 84.315 0.400 A 23 CYS H H 1 8.354 0.020 A 23 CYS HA H 1 4.504 0.020 A 23 CYS HBy H 1 3.421 0.020 A 23 CYS HBx H 1 3.287 0.020 A 23 CYS CA C 13 56.750 0.400 A 23 CYS CB C 13 44.086 0.400 A 23 CYS N N 15 116.539 0.400 A 24 CYS H H 1 7.780 0.020 A 24 CYS HA H 1 4.649 0.020 A 24 CYS HBy H 1 3.182 0.020 A 24 CYS HBx H 1 2.952 0.020 A 24 CYS CA C 13 55.445 0.400 A 24 CYS CB C 13 41.605 0.400 A 24 CYS N N 15 119.195 0.400 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 1 VAL HA A 1 VAL HB 1.0 0.0 3.47 2 2 A 1 VAL HA A 1 VAL HG1% 1.0 0.0 3.40 3 2 A 1 VAL HA A 1 VAL HG2% 1.0 0.0 3.40 4 3 A 1 VAL HA A 2 GLY H 1.0 0.0 4.36 5 4 A 1 VAL HA A 3 GLU H 1.0 0.0 4.44 6 5 A 1 VAL HB A 1 VAL HG1% 1.0 0.0 3.34 7 5 A 1 VAL HB A 1 VAL HG2% 1.0 0.0 3.34 8 6 A 1 VAL HB A 2 GLY H 1.0 0.0 5.50 9 7 A 1 VAL HB A 16 TRP HH2 1.0 0.0 5.50 10 8 A 2 GLY H A 1 VAL HG1% 1.0 0.0 5.50 11 8 A 1 VAL HG2% A 2 GLY H 1.0 0.0 5.50 12 9 A 2 GLY HAy A 1 VAL HG1% 1.0 0.0 4.81 13 9 A 1 VAL HG2% A 2 GLY HAy 1.0 0.0 4.81 14 10 A 2 GLY HAx A 1 VAL HG1% 1.0 0.0 5.37 15 10 A 1 VAL HG2% A 2 GLY HAx 1.0 0.0 5.37 16 11 A 3 GLU H A 1 VAL HG1% 1.0 0.0 5.50 17 11 A 1 VAL HG2% A 3 GLU H 1.0 0.0 5.50 18 12 A 16 TRP HD1 A 1 VAL HG1% 1.0 0.0 5.07 19 12 A 1 VAL HG2% A 16 TRP HD1 1.0 0.0 5.07 20 13 A 16 TRP HE1 A 1 VAL HG1% 1.0 0.0 4.81 21 13 A 1 VAL HG2% A 16 TRP HE1 1.0 0.0 4.81 22 14 A 16 TRP HZ3 A 1 VAL HG1% 1.0 0.0 5.50 23 14 A 1 VAL HG2% A 16 TRP HZ3 1.0 0.0 5.50 24 15 A 16 TRP HZ2 A 1 VAL HG1% 1.0 0.0 4.50 25 15 A 1 VAL HG2% A 16 TRP HZ2 1.0 0.0 4.50 26 16 A 16 TRP HH2 A 1 VAL HG1% 1.0 0.0 4.50 27 16 A 1 VAL HG2% A 16 TRP HH2 1.0 0.0 4.50 28 17 A 2 GLY H A 2 GLY HAy 1.0 0.0 4.84 29 18 A 2 GLY H A 2 GLY HAx 1.0 0.0 5.50 30 19 A 2 GLY H A 3 GLU H 1.0 0.0 4.41 31 20 A 2 GLY HAy A 2 GLY HAx 1.0 0.0 2.70 32 21 A 3 GLU H A 2 GLY HAy 1.0 0.0 3.51 33 22 A 2 GLY HAy A 4 ARG H 1.0 0.0 4.96 34 23 A 2 GLY HAy A 16 TRP HE3 1.0 0.0 5.16 35 24 A 2 GLY HAy A 16 TRP HZ3 1.0 0.0 3.91 36 25 A 2 GLY HAy A 16 TRP HZ2 1.0 0.0 5.23 37 26 A 16 TRP HH2 A 2 GLY HAy 1.0 0.0 4.42 38 27 A 3 GLU H A 2 GLY HAx 1.0 0.0 3.59 39 28 A 2 GLY HAx A 3 GLU HB2 1.0 0.0 5.46 40 28 A 2 GLY HAx A 3 GLU HB3 1.0 0.0 5.46 41 29 A 2 GLY HAx A 4 ARG H 1.0 0.0 5.07 42 30 A 2 GLY HAx A 16 TRP HZ3 1.0 0.0 4.01 43 31 A 2 GLY HAx A 16 TRP HZ2 1.0 0.0 5.07 44 32 A 16 TRP HH2 A 2 GLY HAx 1.0 0.0 4.60 45 33 A 3 GLU H A 3 GLU HA 1.0 0.0 3.32 46 34 A 3 GLU H A 3 GLU HB2 1.0 0.0 3.14 47 34 A 3 GLU H A 3 GLU HB3 1.0 0.0 3.14 48 35 A 3 GLU H A 3 GLU HGy 1.0 0.0 3.94 49 36 A 3 GLU H A 3 GLU HGx 1.0 0.0 3.97 50 37 A 3 GLU H A 4 ARG H 1.0 0.0 3.66 51 38 A 3 GLU H A 5 CYS H 1.0 0.0 5.50 52 39 A 3 GLU H A 16 TRP HZ3 1.0 0.0 5.50 53 40 A 3 GLU HA A 3 GLU HB2 1.0 0.0 3.01 54 40 A 3 GLU HB3 A 3 GLU HA 1.0 0.0 3.01 55 41 A 3 GLU HA A 3 GLU HGy 1.0 0.0 3.69 56 42 A 3 GLU HA A 3 GLU HGx 1.0 0.0 4.00 57 43 A 4 ARG H A 3 GLU HA 1.0 0.0 3.40 58 44 A 3 GLU HA A 5 CYS H 1.0 0.0 5.16 59 45 A 3 GLU HA A 6 CYS H 1.0 0.0 5.50 60 46 A 3 GLU HA A 7 LYS H 1.0 0.0 4.93 61 47 A 16 TRP HH2 A 3 GLU HA 1.0 0.0 5.50 62 48 A 3 GLU HGy A 3 GLU HB2 1.0 0.0 3.19 63 48 A 3 GLU HB3 A 3 GLU HGy 1.0 0.0 3.19 64 49 A 3 GLU HGx A 3 GLU HB2 1.0 0.0 3.21 65 49 A 3 GLU HB3 A 3 GLU HGx 1.0 0.0 3.21 66 50 A 4 ARG H A 3 GLU HB2 1.0 0.0 3.65 67 50 A 4 ARG H A 3 GLU HB3 1.0 0.0 3.65 68 51 A 5 CYS H A 3 GLU HB2 1.0 0.0 5.50 69 51 A 3 GLU HB3 A 5 CYS H 1.0 0.0 5.50 70 52 A 16 TRP HH2 A 3 GLU HB2 1.0 0.0 5.16 71 52 A 16 TRP HH2 A 3 GLU HB3 1.0 0.0 5.16 72 53 A 3 GLU HGy A 3 GLU HGx 1.0 0.0 2.48 73 54 A 4 ARG H A 3 GLU HGy 1.0 0.0 4.58 74 55 A 3 GLU HGy A 5 CYS H 1.0 0.0 5.50 75 56 A 16 TRP HZ3 A 3 GLU HGy 1.0 0.0 5.50 76 57 A 16 TRP HH2 A 3 GLU HGy 1.0 0.0 5.50 77 58 A 4 ARG H A 3 GLU HGx 1.0 0.0 4.56 78 59 A 16 TRP HZ3 A 3 GLU HGx 1.0 0.0 5.31 79 60 A 16 TRP HH2 A 3 GLU HGx 1.0 0.0 5.50 80 61 A 4 ARG H A 4 ARG HA 1.0 0.0 3.25 81 62 A 4 ARG H A 4 ARG HBy 1.0 0.0 3.35 82 63 A 4 ARG H A 4 ARG HBx 1.0 0.0 3.54 83 64 A 4 ARG H A 4 ARG HGy 1.0 0.0 4.05 84 65 A 4 ARG H A 4 ARG HGx 1.0 0.0 3.77 85 66 A 4 ARG H A 4 ARG HD2 1.0 0.0 4.48 86 66 A 4 ARG H A 4 ARG HD3 1.0 0.0 4.48 87 67 A 4 ARG H A 5 CYS H 1.0 0.0 3.87 88 68 A 4 ARG HA A 4 ARG HBy 1.0 0.0 3.28 89 69 A 4 ARG HA A 4 ARG HBx 1.0 0.0 3.23 90 70 A 4 ARG HA A 4 ARG HGy 1.0 0.0 4.12 91 71 A 4 ARG HA A 4 ARG HGx 1.0 0.0 3.53 92 72 A 5 CYS H A 4 ARG HA 1.0 0.0 3.61 93 73 A 4 ARG HA A 7 LYS HBy 1.0 0.0 4.47 94 74 A 4 ARG HA A 7 LYS HG2 1.0 0.0 4.68 95 74 A 4 ARG HA A 7 LYS HG3 1.0 0.0 4.68 96 75 A 4 ARG HBy A 4 ARG HD2 1.0 0.0 3.47 97 75 A 4 ARG HBy A 4 ARG HD3 1.0 0.0 3.47 98 76 A 4 ARG HBy A 4 ARG HE 1.0 0.0 5.26 99 77 A 5 CYS H A 4 ARG HBy 1.0 0.0 4.81 100 78 A 16 TRP HZ3 A 4 ARG HBy 1.0 0.0 5.50 101 79 A 4 ARG HBx A 4 ARG HD2 1.0 0.0 3.31 102 79 A 4 ARG HBx A 4 ARG HD3 1.0 0.0 3.31 103 80 A 4 ARG HBx A 4 ARG HE 1.0 0.0 5.21 104 81 A 5 CYS H A 4 ARG HBx 1.0 0.0 4.52 105 82 A 16 TRP HE3 A 4 ARG HBx 1.0 0.0 5.26 106 83 A 16 TRP HZ3 A 4 ARG HBx 1.0 0.0 5.26 107 84 A 4 ARG HGy A 4 ARG HD2 1.0 0.0 3.34 108 84 A 4 ARG HGy A 4 ARG HD3 1.0 0.0 3.34 109 85 A 4 ARG HGy A 4 ARG HE 1.0 0.0 4.71 110 86 A 5 CYS H A 4 ARG HGy 1.0 0.0 5.31 111 87 A 16 TRP HE3 A 4 ARG HGy 1.0 0.0 5.50 112 88 A 16 TRP HZ3 A 4 ARG HGy 1.0 0.0 5.04 113 89 A 16 TRP HH2 A 4 ARG HGy 1.0 0.0 5.37 114 90 A 4 ARG HGx A 4 ARG HD2 1.0 0.0 3.29 115 90 A 4 ARG HGx A 4 ARG HD3 1.0 0.0 3.29 116 91 A 4 ARG HGx A 4 ARG HE 1.0 0.0 4.76 117 92 A 5 CYS H A 4 ARG HGx 1.0 0.0 5.16 118 93 A 4 ARG HGx A 8 ASN HD21 1.0 0.0 5.00 119 94 A 16 TRP HZ3 A 4 ARG HGx 1.0 0.0 5.26 120 95 A 16 TRP HH2 A 4 ARG HGx 1.0 0.0 4.54 121 96 A 4 ARG HE A 4 ARG HD2 1.0 0.0 3.84 122 96 A 4 ARG HD3 A 4 ARG HE 1.0 0.0 3.84 123 97 A 8 ASN HD21 A 4 ARG HD2 1.0 0.0 5.43 124 97 A 4 ARG HD3 A 8 ASN HD21 1.0 0.0 5.43 125 98 A 8 ASN HD22 A 4 ARG HD2 1.0 0.0 4.56 126 98 A 4 ARG HD3 A 8 ASN HD22 1.0 0.0 4.56 127 99 A 5 CYS H A 5 CYS HA 1.0 0.0 4.04 128 100 A 5 CYS H A 5 CYS HBy 1.0 0.0 3.87 129 101 A 5 CYS H A 5 CYS HBx 1.0 0.0 4.19 130 102 A 5 CYS H A 6 CYS H 1.0 0.0 3.20 131 103 A 5 CYS HA A 5 CYS HBy 1.0 0.0 5.21 132 104 A 5 CYS HA A 5 CYS HBx 1.0 0.0 5.04 133 105 A 6 CYS H A 5 CYS HA 1.0 0.0 4.09 134 106 A 7 LYS H A 5 CYS HA 1.0 0.0 4.66 135 107 A 5 CYS HBy A 5 CYS HBx 1.0 0.0 2.40 136 108 A 6 CYS H A 5 CYS HBy 1.0 0.0 4.23 137 109 A 16 TRP HZ3 A 5 CYS HBy 1.0 0.0 4.08 138 110 A 5 CYS HBy A 17 CYS HA 1.0 0.0 3.74 139 111 A 5 CYS HBy A 21 SER HBy 1.0 0.0 3.79 140 112 A 5 CYS HBy A 21 SER HBx 1.0 0.0 3.83 141 113 A 6 CYS H A 5 CYS HBx 1.0 0.0 4.56 142 114 A 16 TRP HE3 A 5 CYS HBx 1.0 0.0 5.21 143 115 A 16 TRP HZ3 A 5 CYS HBx 1.0 0.0 5.00 144 116 A 5 CYS HBx A 17 CYS HA 1.0 0.0 4.54 145 117 A 5 CYS HBx A 21 SER HBy 1.0 0.0 3.91 146 118 A 5 CYS HBx A 21 SER HBx 1.0 0.0 3.84 147 119 A 6 CYS H A 6 CYS HA 1.0 0.0 4.50 148 120 A 6 CYS H A 6 CYS HBy 1.0 0.0 4.23 149 121 A 6 CYS H A 6 CYS HBx 1.0 0.0 4.93 150 122 A 6 CYS H A 7 LYS H 1.0 0.0 4.41 151 123 A 6 CYS HA A 6 CYS HBy 1.0 0.0 4.24 152 124 A 6 CYS HA A 6 CYS HBx 1.0 0.0 4.04 153 125 A 7 LYS H A 6 CYS HA 1.0 0.0 3.89 154 126 A 6 CYS HA A 8 ASN H 1.0 0.0 5.12 155 127 A 6 CYS HBy A 6 CYS HBx 1.0 0.0 2.82 156 128 A 7 LYS H A 6 CYS HBy 1.0 0.0 4.54 157 129 A 7 LYS H A 6 CYS HBx 1.0 0.0 4.45 158 130 A 6 CYS HBx A 23 CYS HBy 1.0 0.0 4.86 159 131 A 6 CYS HBx A 23 CYS HBx 1.0 0.0 4.90 160 132 A 7 LYS H A 7 LYS HA 1.0 0.0 3.32 161 133 A 7 LYS H A 7 LYS HBy 1.0 0.0 3.42 162 134 A 7 LYS H A 7 LYS HBx 1.0 0.0 3.60 163 135 A 7 LYS H A 7 LYS HG2 1.0 0.0 3.82 164 135 A 7 LYS H A 7 LYS HG3 1.0 0.0 3.82 165 136 A 7 LYS H A 7 LYS HD2 1.0 0.0 4.71 166 136 A 7 LYS H A 7 LYS HD3 1.0 0.0 4.71 167 137 A 7 LYS H A 7 LYS HE2 1.0 0.0 5.50 168 137 A 7 LYS H A 7 LYS HE3 1.0 0.0 5.50 169 138 A 7 LYS H A 8 ASN H 1.0 0.0 3.59 170 139 A 7 LYS HBy A 7 LYS HA 1.0 0.0 3.34 171 140 A 7 LYS HA A 7 LYS HBx 1.0 0.0 3.20 172 141 A 7 LYS HA A 7 LYS HG2 1.0 0.0 3.51 173 141 A 7 LYS HG3 A 7 LYS HA 1.0 0.0 3.51 174 142 A 7 LYS HA A 7 LYS HD2 1.0 0.0 3.67 175 142 A 7 LYS HA A 7 LYS HD3 1.0 0.0 3.67 176 143 A 8 ASN H A 7 LYS HA 1.0 0.0 3.41 177 144 A 7 LYS HA A 9 GLY H 1.0 0.0 4.58 178 145 A 7 LYS HBy A 8 ASN H 1.0 0.0 4.10 179 146 A 7 LYS HBy A 8 ASN HD21 1.0 0.0 4.96 180 147 A 7 LYS HBy A 8 ASN HD22 1.0 0.0 5.12 181 148 A 8 ASN H A 7 LYS HBx 1.0 0.0 3.87 182 149 A 7 LYS HBx A 9 GLY H 1.0 0.0 5.50 183 150 A 8 ASN H A 7 LYS HG2 1.0 0.0 4.52 184 150 A 7 LYS HG3 A 8 ASN H 1.0 0.0 4.52 185 151 A 8 ASN HD21 A 7 LYS HG2 1.0 0.0 5.26 186 151 A 7 LYS HG3 A 8 ASN HD21 1.0 0.0 5.26 187 152 A 8 ASN H A 7 LYS HD2 1.0 0.0 5.16 188 152 A 8 ASN H A 7 LYS HD3 1.0 0.0 5.16 189 153 A 8 ASN HD22 A 7 LYS HE2 1.0 0.0 5.07 190 153 A 8 ASN HD22 A 7 LYS HE3 1.0 0.0 5.07 191 154 A 8 ASN H A 8 ASN HA 1.0 0.0 3.27 192 155 A 8 ASN H A 8 ASN HBy 1.0 0.0 3.54 193 156 A 8 ASN H A 8 ASN HBx 1.0 0.0 3.78 194 157 A 8 ASN HD21 A 8 ASN H 1.0 0.0 4.76 195 158 A 8 ASN HD22 A 8 ASN H 1.0 0.0 5.37 196 159 A 8 ASN H A 9 GLY H 1.0 0.0 3.61 197 160 A 8 ASN HA A 8 ASN HBy 1.0 0.0 5.50 198 161 A 8 ASN HA A 8 ASN HBx 1.0 0.0 5.31 199 162 A 8 ASN HD21 A 8 ASN HA 1.0 0.0 4.03 200 163 A 8 ASN HD22 A 8 ASN HA 1.0 0.0 4.34 201 164 A 9 GLY H A 8 ASN HA 1.0 0.0 3.39 202 165 A 8 ASN HBy A 8 ASN HBx 1.0 0.0 2.40 203 166 A 8 ASN HD21 A 8 ASN HBy 1.0 0.0 3.08 204 167 A 8 ASN HD22 A 8 ASN HBy 1.0 0.0 3.59 205 168 A 9 GLY H A 8 ASN HBy 1.0 0.0 4.60 206 169 A 8 ASN HBy A 12 GLY H 1.0 0.0 5.31 207 170 A 8 ASN HBy A 12 GLY HAy 1.0 0.0 4.56 208 171 A 8 ASN HBy A 12 GLY HAx 1.0 0.0 5.07 209 172 A 8 ASN HD21 A 8 ASN HBx 1.0 0.0 3.32 210 173 A 8 ASN HD22 A 8 ASN HBx 1.0 0.0 3.81 211 174 A 9 GLY H A 8 ASN HBx 1.0 0.0 4.58 212 175 A 8 ASN HBx A 11 ARG H 1.0 0.0 5.37 213 176 A 8 ASN HBx A 12 GLY H 1.0 0.0 5.21 214 177 A 8 ASN HBx A 12 GLY HAy 1.0 0.0 4.62 215 178 A 8 ASN HBx A 12 GLY HAx 1.0 0.0 5.04 216 179 A 8 ASN HD21 A 8 ASN HD22 1.0 0.0 2.40 217 180 A 8 ASN HD21 A 11 ARG HBy 1.0 0.0 4.52 218 181 A 8 ASN HD21 A 11 ARG HBx 1.0 0.0 4.64 219 182 A 8 ASN HD21 A 12 GLY HAy 1.0 0.0 5.31 220 183 A 8 ASN HD21 A 12 GLY HAx 1.0 0.0 5.21 221 184 A 8 ASN HD22 A 11 ARG HBy 1.0 0.0 4.52 222 185 A 8 ASN HD22 A 11 ARG HBx 1.0 0.0 4.60 223 186 A 9 GLY H A 9 GLY HAy 1.0 0.0 3.17 224 187 A 9 GLY H A 9 GLY HAx 1.0 0.0 3.38 225 188 A 9 GLY H A 10 LYS H 1.0 0.0 4.54 226 189 A 9 GLY HAy A 9 GLY HAx 1.0 0.0 2.48 227 190 A 9 GLY HAy A 10 LYS H 1.0 0.0 3.44 228 191 A 11 ARG H A 9 GLY HAy 1.0 0.0 4.71 229 192 A 9 GLY HAx A 10 LYS H 1.0 0.0 3.37 230 193 A 11 ARG H A 9 GLY HAx 1.0 0.0 4.45 231 194 A 10 LYS H A 10 LYS HA 1.0 0.0 3.13 232 195 A 10 LYS H A 10 LYS HB2 1.0 0.0 3.55 233 195 A 10 LYS H A 10 LYS HB3 1.0 0.0 3.55 234 196 A 10 LYS H A 10 LYS HG2 1.0 0.0 3.97 235 196 A 10 LYS H A 10 LYS HG3 1.0 0.0 3.97 236 197 A 10 LYS H A 10 LYS HD2 1.0 0.0 4.81 237 197 A 10 LYS H A 10 LYS HD3 1.0 0.0 4.81 238 198 A 10 LYS H A 10 LYS HE2 1.0 0.0 5.50 239 198 A 10 LYS H A 10 LYS HE3 1.0 0.0 5.50 240 199 A 11 ARG H A 10 LYS H 1.0 0.0 3.80 241 200 A 10 LYS HA A 10 LYS HB2 1.0 0.0 3.35 242 200 A 10 LYS HA A 10 LYS HB3 1.0 0.0 3.35 243 201 A 10 LYS HA A 10 LYS HG2 1.0 0.0 3.52 244 201 A 10 LYS HA A 10 LYS HG3 1.0 0.0 3.52 245 202 A 10 LYS HA A 10 LYS HD2 1.0 0.0 4.00 246 202 A 10 LYS HA A 10 LYS HD3 1.0 0.0 4.00 247 203 A 11 ARG H A 10 LYS HA 1.0 0.0 3.49 248 204 A 10 LYS HA A 13 CYS H 1.0 0.0 4.42 249 205 A 11 ARG H A 10 LYS HB2 1.0 0.0 3.70 250 205 A 11 ARG H A 10 LYS HB3 1.0 0.0 3.70 251 206 A 11 ARG H A 10 LYS HG2 1.0 0.0 4.44 252 206 A 11 ARG H A 10 LYS HG3 1.0 0.0 4.44 253 207 A 11 ARG H A 11 ARG HA 1.0 0.0 3.04 254 208 A 11 ARG H A 11 ARG HBy 1.0 0.0 3.18 255 209 A 11 ARG H A 11 ARG HBx 1.0 0.0 3.53 256 210 A 11 ARG H A 11 ARG HGy 1.0 0.0 3.76 257 211 A 11 ARG H A 11 ARG HGx 1.0 0.0 3.65 258 212 A 11 ARG H A 11 ARG HD2 1.0 0.0 4.32 259 212 A 11 ARG H A 11 ARG HD3 1.0 0.0 4.32 260 213 A 12 GLY H A 11 ARG H 1.0 0.0 3.41 261 214 A 11 ARG HBy A 11 ARG HA 1.0 0.0 3.25 262 215 A 11 ARG HBx A 11 ARG HA 1.0 0.0 3.03 263 216 A 11 ARG HA A 11 ARG HGy 1.0 0.0 3.53 264 217 A 11 ARG HA A 11 ARG HGx 1.0 0.0 3.71 265 218 A 11 ARG HA A 11 ARG HD2 1.0 0.0 4.13 266 218 A 11 ARG HA A 11 ARG HD3 1.0 0.0 4.13 267 219 A 12 GLY H A 11 ARG HA 1.0 0.0 3.28 268 220 A 11 ARG HBy A 11 ARG HD2 1.0 0.0 3.65 269 220 A 11 ARG HBy A 11 ARG HD3 1.0 0.0 3.65 270 221 A 11 ARG HBy A 11 ARG HE 1.0 0.0 5.12 271 222 A 12 GLY H A 11 ARG HBy 1.0 0.0 4.20 272 223 A 11 ARG HBx A 11 ARG HD2 1.0 0.0 2.97 273 223 A 11 ARG HBx A 11 ARG HD3 1.0 0.0 2.97 274 224 A 11 ARG HBx A 11 ARG HE 1.0 0.0 4.28 275 225 A 12 GLY H A 11 ARG HBx 1.0 0.0 4.06 276 226 A 11 ARG HGy A 11 ARG HD2 1.0 0.0 3.34 277 226 A 11 ARG HGy A 11 ARG HD3 1.0 0.0 3.34 278 227 A 11 ARG HGy A 11 ARG HE 1.0 0.0 4.81 279 228 A 12 GLY H A 11 ARG HGy 1.0 0.0 5.20 280 229 A 11 ARG HGx A 11 ARG HD2 1.0 0.0 2.97 281 229 A 11 ARG HGx A 11 ARG HD3 1.0 0.0 2.97 282 230 A 11 ARG HGx A 11 ARG HE 1.0 0.0 4.76 283 231 A 12 GLY H A 11 ARG HGx 1.0 0.0 5.04 284 232 A 11 ARG HE A 11 ARG HD2 1.0 0.0 3.58 285 232 A 11 ARG HD3 A 11 ARG HE 1.0 0.0 3.58 286 233 A 12 GLY H A 11 ARG HD2 1.0 0.0 5.37 287 233 A 12 GLY H A 11 ARG HD3 1.0 0.0 5.37 288 234 A 12 GLY H A 12 GLY HAy 1.0 0.0 3.23 289 235 A 12 GLY H A 12 GLY HAx 1.0 0.0 3.32 290 236 A 12 GLY H A 13 CYS H 1.0 0.0 3.64 291 237 A 12 GLY HAy A 12 GLY HAx 1.0 0.0 2.60 292 238 A 12 GLY HAy A 13 CYS H 1.0 0.0 3.63 293 239 A 12 GLY HAx A 13 CYS H 1.0 0.0 3.55 294 240 A 13 CYS H A 13 CYS HA 1.0 0.0 3.61 295 241 A 13 CYS H A 13 CYS HBy 1.0 0.0 3.67 296 242 A 13 CYS H A 13 CYS HBx 1.0 0.0 3.48 297 243 A 13 CYS H A 14 GLY H 1.0 0.0 4.71 298 244 A 13 CYS H A 24 CYS HBy 1.0 0.0 5.50 299 245 A 13 CYS H A 24 CYS HBx 1.0 0.0 5.12 300 246 A 13 CYS HA A 13 CYS HBy 1.0 0.0 4.00 301 247 A 13 CYS HA A 13 CYS HBx 1.0 0.0 4.49 302 248 A 13 CYS HA A 14 GLY H 1.0 0.0 3.15 303 249 A 13 CYS HA A 17 CYS HBx 1.0 0.0 5.31 304 250 A 13 CYS HA A 18 ARG H 1.0 0.0 5.04 305 251 A 13 CYS HBy A 13 CYS HBx 1.0 0.0 2.76 306 252 A 13 CYS HBy A 14 GLY H 1.0 0.0 4.52 307 253 A 13 CYS HBy A 24 CYS HA 1.0 0.0 5.50 308 254 A 13 CYS HBx A 14 GLY H 1.0 0.0 4.47 309 255 A 14 GLY H A 14 GLY HAy 1.0 0.0 3.24 310 256 A 14 GLY H A 14 GLY HAx 1.0 0.0 3.08 311 257 A 14 GLY H A 17 CYS HBx 1.0 0.0 4.71 312 258 A 14 GLY HAy A 14 GLY HAx 1.0 0.0 3.03 313 259 A 14 GLY HAy A 15 ARG H 1.0 0.0 3.15 314 260 A 14 GLY HAx A 15 ARG H 1.0 0.0 3.07 315 261 A 15 ARG H A 15 ARG HA 1.0 0.0 3.36 316 262 A 15 ARG H A 15 ARG HB2 1.0 0.0 2.95 317 262 A 15 ARG H A 15 ARG HB3 1.0 0.0 2.95 318 263 A 15 ARG H A 15 ARG HGy 1.0 0.0 4.52 319 264 A 15 ARG H A 15 ARG HGx 1.0 0.0 4.30 320 265 A 15 ARG H A 15 ARG HD2 1.0 0.0 4.49 321 265 A 15 ARG H A 15 ARG HD3 1.0 0.0 4.49 322 266 A 15 ARG H A 16 TRP H 1.0 0.0 4.30 323 267 A 18 ARG H A 15 ARG H 1.0 0.0 4.78 324 268 A 15 ARG HA A 15 ARG HB2 1.0 0.0 2.97 325 268 A 15 ARG HA A 15 ARG HB3 1.0 0.0 2.97 326 269 A 15 ARG HA A 15 ARG HGy 1.0 0.0 4.10 327 270 A 15 ARG HA A 15 ARG HGx 1.0 0.0 3.97 328 271 A 15 ARG HA A 15 ARG HE 1.0 0.0 5.50 329 272 A 15 ARG HA A 16 TRP H 1.0 0.0 4.76 330 273 A 18 ARG H A 15 ARG HA 1.0 0.0 3.96 331 274 A 15 ARG HA A 18 ARG HBy 1.0 0.0 3.79 332 275 A 15 ARG HA A 18 ARG HBx 1.0 0.0 3.26 333 276 A 15 ARG HA A 18 ARG HG2 1.0 0.0 4.62 334 276 A 15 ARG HA A 18 ARG HG3 1.0 0.0 4.62 335 277 A 15 ARG HA A 18 ARG HD2 1.0 0.0 3.35 336 277 A 15 ARG HA A 18 ARG HD3 1.0 0.0 3.35 337 278 A 15 ARG HA A 18 ARG HE 1.0 0.0 4.34 338 279 A 15 ARG HA A 19 ASP H 1.0 0.0 5.50 339 280 A 15 ARG HE A 15 ARG HB2 1.0 0.0 4.71 340 280 A 15 ARG HB3 A 15 ARG HE 1.0 0.0 4.71 341 281 A 16 TRP H A 15 ARG HB2 1.0 0.0 3.24 342 281 A 15 ARG HB3 A 16 TRP H 1.0 0.0 3.24 343 282 A 15 ARG HGy A 15 ARG HD2 1.0 0.0 3.31 344 282 A 15 ARG HGy A 15 ARG HD3 1.0 0.0 3.31 345 283 A 15 ARG HGy A 15 ARG HE 1.0 0.0 4.76 346 284 A 15 ARG HGy A 16 TRP HB2 1.0 0.0 5.31 347 284 A 15 ARG HGy A 16 TRP HB3 1.0 0.0 5.31 348 285 A 15 ARG HGx A 15 ARG HE 1.0 0.0 5.21 349 286 A 15 ARG HGx A 16 TRP HB2 1.0 0.0 5.31 350 286 A 15 ARG HGx A 16 TRP HB3 1.0 0.0 5.31 351 287 A 15 ARG HE A 15 ARG HD2 1.0 0.0 3.70 352 287 A 15 ARG HD3 A 15 ARG HE 1.0 0.0 3.70 353 288 A 16 TRP H A 16 TRP HA 1.0 0.0 4.15 354 289 A 16 TRP H A 16 TRP HB2 1.0 0.0 3.25 355 289 A 16 TRP H A 16 TRP HB3 1.0 0.0 3.25 356 290 A 16 TRP HD1 A 16 TRP H 1.0 0.0 5.31 357 291 A 16 TRP HE3 A 16 TRP H 1.0 0.0 5.21 358 292 A 16 TRP H A 17 CYS H 1.0 0.0 5.50 359 293 A 16 TRP HA A 16 TRP HB2 1.0 0.0 3.05 360 293 A 16 TRP HB3 A 16 TRP HA 1.0 0.0 3.05 361 294 A 16 TRP HD1 A 16 TRP HA 1.0 0.0 3.18 362 295 A 16 TRP HE1 A 16 TRP HA 1.0 0.0 4.73 363 296 A 16 TRP HA A 17 CYS H 1.0 0.0 5.50 364 297 A 19 ASP H A 16 TRP HA 1.0 0.0 5.21 365 298 A 16 TRP HA A 19 ASP HBy 1.0 0.0 4.39 366 299 A 16 TRP HA A 19 ASP HBx 1.0 0.0 4.17 367 300 A 16 TRP HA A 20 HIS HD2 1.0 0.0 5.50 368 301 A 16 TRP HD1 A 16 TRP HB2 1.0 0.0 2.54 369 301 A 16 TRP HD1 A 16 TRP HB3 1.0 0.0 2.54 370 302 A 16 TRP HE3 A 16 TRP HB2 1.0 0.0 2.95 371 302 A 16 TRP HE3 A 16 TRP HB3 1.0 0.0 2.95 372 303 A 16 TRP HE1 A 16 TRP HB2 1.0 0.0 4.60 373 303 A 16 TRP HE1 A 16 TRP HB3 1.0 0.0 4.60 374 304 A 17 CYS H A 16 TRP HB2 1.0 0.0 5.12 375 304 A 16 TRP HB3 A 17 CYS H 1.0 0.0 5.12 376 305 A 18 ARG H A 16 TRP HB2 1.0 0.0 4.27 377 305 A 18 ARG H A 16 TRP HB3 1.0 0.0 4.27 378 306 A 16 TRP HD1 A 16 TRP HE1 1.0 0.0 2.44 379 307 A 16 TRP HD1 A 20 HIS HE1 1.0 0.0 5.00 380 308 A 16 TRP HE1 A 16 TRP HE3 1.0 0.0 5.50 381 309 A 16 TRP HZ3 A 16 TRP HE3 1.0 0.0 2.59 382 310 A 16 TRP HE3 A 17 CYS H 1.0 0.0 5.50 383 311 A 16 TRP HE3 A 17 CYS HA 1.0 0.0 3.10 384 312 A 16 TRP HE3 A 17 CYS HBy 1.0 0.0 4.18 385 313 A 16 TRP HE3 A 17 CYS HBx 1.0 0.0 4.62 386 314 A 16 TRP HE3 A 20 HIS HBx 1.0 0.0 5.12 387 315 A 16 TRP HE3 A 21 SER HBy 1.0 0.0 5.26 388 316 A 16 TRP HE3 A 21 SER HBx 1.0 0.0 5.26 389 317 A 16 TRP HE1 A 16 TRP HZ2 1.0 0.0 2.97 390 318 A 16 TRP HE1 A 20 HIS HBx 1.0 0.0 5.43 391 319 A 16 TRP HE1 A 20 HIS HD2 1.0 0.0 5.00 392 320 A 16 TRP HE1 A 20 HIS HE1 1.0 0.0 5.00 393 321 A 16 TRP HZ3 A 17 CYS HA 1.0 0.0 3.89 394 322 A 16 TRP HZ3 A 17 CYS HBx 1.0 0.0 5.50 395 323 A 16 TRP HZ3 A 20 HIS HBy 1.0 0.0 5.50 396 324 A 16 TRP HZ3 A 20 HIS HBx 1.0 0.0 4.64 397 325 A 16 TRP HZ2 A 20 HIS HBy 1.0 0.0 5.50 398 326 A 16 TRP HZ2 A 20 HIS HBx 1.0 0.0 4.60 399 327 A 16 TRP HH2 A 20 HIS HBy 1.0 0.0 5.37 400 328 A 16 TRP HH2 A 20 HIS HBx 1.0 0.0 4.52 401 329 A 17 CYS HA A 17 CYS H 1.0 0.0 5.50 402 330 A 17 CYS H A 17 CYS HBy 1.0 0.0 5.21 403 331 A 17 CYS HBx A 17 CYS H 1.0 0.0 5.50 404 332 A 18 ARG H A 17 CYS H 1.0 0.0 5.50 405 333 A 17 CYS HA A 17 CYS HBy 1.0 0.0 3.60 406 334 A 17 CYS HA A 17 CYS HBx 1.0 0.0 3.64 407 335 A 17 CYS HA A 18 ARG H 1.0 0.0 3.83 408 336 A 17 CYS HA A 20 HIS HBy 1.0 0.0 5.50 409 337 A 17 CYS HA A 20 HIS HBx 1.0 0.0 5.16 410 338 A 17 CYS HA A 21 SER H 1.0 0.0 4.10 411 339 A 17 CYS HA A 21 SER HBy 1.0 0.0 4.24 412 340 A 17 CYS HA A 21 SER HBx 1.0 0.0 4.54 413 341 A 17 CYS HBx A 17 CYS HBy 1.0 0.0 2.92 414 342 A 18 ARG H A 17 CYS HBy 1.0 0.0 3.79 415 343 A 17 CYS HBx A 18 ARG H 1.0 0.0 4.13 416 344 A 21 SER HBy A 17 CYS HBx 1.0 0.0 4.52 417 345 A 21 SER HBx A 17 CYS HBx 1.0 0.0 4.88 418 346 A 18 ARG H A 18 ARG HA 1.0 0.0 3.38 419 347 A 18 ARG H A 18 ARG HBy 1.0 0.0 3.13 420 348 A 18 ARG H A 18 ARG HBx 1.0 0.0 3.52 421 349 A 18 ARG H A 18 ARG HG2 1.0 0.0 3.85 422 349 A 18 ARG H A 18 ARG HG3 1.0 0.0 3.85 423 350 A 18 ARG H A 18 ARG HD2 1.0 0.0 4.52 424 350 A 18 ARG H A 18 ARG HD3 1.0 0.0 4.52 425 351 A 18 ARG H A 18 ARG HE 1.0 0.0 5.21 426 352 A 18 ARG H A 19 ASP H 1.0 0.0 3.66 427 353 A 18 ARG H A 21 SER H 1.0 0.0 5.50 428 354 A 24 CYS HBy A 18 ARG H 1.0 0.0 5.26 429 355 A 24 CYS HBx A 18 ARG H 1.0 0.0 4.96 430 356 A 18 ARG HBy A 18 ARG HA 1.0 0.0 3.08 431 357 A 18 ARG HBx A 18 ARG HA 1.0 0.0 3.39 432 358 A 18 ARG HA A 18 ARG HG2 1.0 0.0 3.37 433 358 A 18 ARG HG3 A 18 ARG HA 1.0 0.0 3.37 434 359 A 18 ARG HA A 18 ARG HD2 1.0 0.0 4.15 435 359 A 18 ARG HD3 A 18 ARG HA 1.0 0.0 4.15 436 360 A 18 ARG HE A 18 ARG HA 1.0 0.0 4.87 437 361 A 19 ASP H A 18 ARG HA 1.0 0.0 4.76 438 362 A 18 ARG HBy A 18 ARG HD2 1.0 0.0 3.28 439 362 A 18 ARG HBy A 18 ARG HD3 1.0 0.0 3.28 440 363 A 18 ARG HBy A 18 ARG HE 1.0 0.0 3.59 441 364 A 18 ARG HBy A 19 ASP H 1.0 0.0 4.52 442 365 A 18 ARG HBy A 19 ASP HA 1.0 0.0 5.50 443 366 A 18 ARG HBx A 18 ARG HE 1.0 0.0 3.85 444 367 A 18 ARG HBx A 19 ASP H 1.0 0.0 4.56 445 368 A 18 ARG HBx A 19 ASP HA 1.0 0.0 4.73 446 369 A 18 ARG HD2 A 18 ARG HG2 1.0 0.0 3.48 447 369 A 18 ARG HD3 A 18 ARG HG2 1.0 0.0 3.48 448 369 A 18 ARG HG3 A 18 ARG HD2 1.0 0.0 3.48 449 369 A 18 ARG HG3 A 18 ARG HD3 1.0 0.0 3.48 450 370 A 18 ARG HE A 18 ARG HG2 1.0 0.0 3.94 451 370 A 18 ARG HG3 A 18 ARG HE 1.0 0.0 3.94 452 371 A 19 ASP H A 18 ARG HG2 1.0 0.0 5.50 453 371 A 18 ARG HG3 A 19 ASP H 1.0 0.0 5.50 454 372 A 19 ASP H A 19 ASP HA 1.0 0.0 4.01 455 373 A 19 ASP H A 19 ASP HBy 1.0 0.0 4.56 456 374 A 19 ASP H A 19 ASP HBx 1.0 0.0 4.05 457 375 A 19 ASP H A 20 HIS H 1.0 0.0 4.21 458 376 A 19 ASP H A 21 SER H 1.0 0.0 4.90 459 377 A 19 ASP HBy A 19 ASP HA 1.0 0.0 3.36 460 378 A 19 ASP HBx A 19 ASP HA 1.0 0.0 3.53 461 379 A 19 ASP HA A 20 HIS H 1.0 0.0 4.10 462 380 A 19 ASP HBy A 20 HIS H 1.0 0.0 5.31 463 381 A 19 ASP HBy A 20 HIS HE1 1.0 0.0 4.58 464 382 A 19 ASP HBx A 20 HIS H 1.0 0.0 4.84 465 383 A 19 ASP HBx A 20 HIS HD2 1.0 0.0 5.09 466 384 A 20 HIS H A 20 HIS HA 1.0 0.0 4.10 467 385 A 20 HIS HBy A 20 HIS H 1.0 0.0 5.26 468 386 A 20 HIS HBx A 20 HIS H 1.0 0.0 4.68 469 387 A 20 HIS HD2 A 20 HIS H 1.0 0.0 5.43 470 388 A 21 SER H A 20 HIS H 1.0 0.0 3.39 471 389 A 20 HIS HBy A 20 HIS HA 1.0 0.0 5.00 472 390 A 20 HIS HBx A 20 HIS HA 1.0 0.0 3.76 473 391 A 20 HIS HD2 A 20 HIS HA 1.0 0.0 4.81 474 392 A 21 SER H A 20 HIS HA 1.0 0.0 3.94 475 393 A 20 HIS HBx A 20 HIS HBy 1.0 0.0 4.09 476 394 A 20 HIS HD2 A 20 HIS HBy 1.0 0.0 5.50 477 395 A 20 HIS HBy A 21 SER H 1.0 0.0 5.50 478 396 A 20 HIS HD2 A 20 HIS HBx 1.0 0.0 4.56 479 397 A 20 HIS HBx A 21 SER H 1.0 0.0 4.90 480 398 A 20 HIS HD2 A 20 HIS HE1 1.0 0.0 4.50 481 399 A 21 SER H A 21 SER HA 1.0 0.0 3.77 482 400 A 21 SER HBy A 21 SER H 1.0 0.0 3.51 483 401 A 21 SER HBx A 21 SER H 1.0 0.0 3.66 484 402 A 21 SER H A 22 ARG H 1.0 0.0 5.50 485 403 A 21 SER HBy A 21 SER HA 1.0 0.0 3.33 486 404 A 21 SER HBx A 21 SER HA 1.0 0.0 3.27 487 405 A 21 SER HA A 22 ARG H 1.0 0.0 4.14 488 406 A 21 SER HA A 23 CYS H 1.0 0.0 4.96 489 407 A 21 SER HBy A 21 SER HBx 1.0 0.0 2.40 490 408 A 21 SER HBy A 22 ARG H 1.0 0.0 5.50 491 409 A 21 SER HBy A 23 CYS H 1.0 0.0 4.58 492 410 A 21 SER HBx A 22 ARG H 1.0 0.0 5.00 493 411 A 21 SER HBx A 23 CYS H 1.0 0.0 4.54 494 412 A 22 ARG H A 22 ARG HA 1.0 0.0 5.12 495 413 A 22 ARG H A 22 ARG HBy 1.0 0.0 4.81 496 414 A 22 ARG H A 22 ARG HBx 1.0 0.0 5.07 497 415 A 22 ARG H A 22 ARG HG2 1.0 0.0 5.31 498 415 A 22 ARG H A 22 ARG HG3 1.0 0.0 5.31 499 416 A 22 ARG H A 22 ARG HD2 1.0 0.0 5.50 500 416 A 22 ARG H A 22 ARG HD3 1.0 0.0 5.50 501 417 A 22 ARG H A 23 CYS H 1.0 0.0 5.50 502 418 A 22 ARG HA A 22 ARG HBy 1.0 0.0 3.64 503 419 A 22 ARG HA A 22 ARG HBx 1.0 0.0 3.38 504 420 A 22 ARG HA A 22 ARG HG2 1.0 0.0 3.74 505 420 A 22 ARG HA A 22 ARG HG3 1.0 0.0 3.74 506 421 A 23 CYS H A 22 ARG HA 1.0 0.0 4.18 507 422 A 22 ARG HA A 24 CYS H 1.0 0.0 5.37 508 423 A 22 ARG HBy A 22 ARG HE 1.0 0.0 5.50 509 424 A 23 CYS H A 22 ARG HBy 1.0 0.0 4.76 510 425 A 22 ARG HBy A 23 CYS HA 1.0 0.0 5.50 511 426 A 22 ARG HBx A 22 ARG HE 1.0 0.0 4.56 512 427 A 23 CYS H A 22 ARG HBx 1.0 0.0 4.78 513 428 A 22 ARG HBx A 23 CYS HA 1.0 0.0 5.50 514 429 A 22 ARG HE A 22 ARG HG2 1.0 0.0 5.31 515 429 A 22 ARG HG3 A 22 ARG HE 1.0 0.0 5.31 516 430 A 23 CYS H A 22 ARG HG2 1.0 0.0 5.12 517 430 A 23 CYS H A 22 ARG HG3 1.0 0.0 5.12 518 431 A 22 ARG HE A 22 ARG HD2 1.0 0.0 4.02 519 431 A 22 ARG HD3 A 22 ARG HE 1.0 0.0 4.02 520 432 A 23 CYS H A 23 CYS HA 1.0 0.0 3.85 521 433 A 23 CYS HBy A 23 CYS H 1.0 0.0 4.05 522 434 A 23 CYS HBx A 23 CYS H 1.0 0.0 4.07 523 435 A 23 CYS H A 24 CYS H 1.0 0.0 4.40 524 436 A 23 CYS HBy A 23 CYS HA 1.0 0.0 3.52 525 437 A 23 CYS HBx A 23 CYS HA 1.0 0.0 3.50 526 438 A 24 CYS H A 23 CYS HA 1.0 0.0 4.47 527 439 A 23 CYS HBy A 23 CYS HBx 1.0 0.0 3.14 528 440 A 23 CYS HBy A 24 CYS H 1.0 0.0 5.50 529 441 A 23 CYS HBx A 24 CYS H 1.0 0.0 5.50 530 442 A 24 CYS HA A 24 CYS H 1.0 0.0 4.03 531 443 A 24 CYS HBy A 24 CYS H 1.0 0.0 3.95 532 444 A 24 CYS HBx A 24 CYS H 1.0 0.0 4.21 533 445 A 24 CYS HBy A 24 CYS HA 1.0 0.0 4.36 534 446 A 24 CYS HBx A 24 CYS HA 1.0 0.0 4.00 stop_ save_ save_CNS/XPLOR_dihedral_3 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_3 _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 2 GLY C A 3 GLU N A 3 GLU CA A 3 GLU C 1.0 -85.7 -37.3 PHI 2 2 A 3 GLU N A 3 GLU CA A 3 GLU C A 4 ARG N 1.0 -64.8 -11.4 PSI 3 3 A 3 GLU C A 4 ARG N A 4 ARG CA A 4 ARG C 1.0 -88.0 -47.2 PHI 4 4 A 4 ARG N A 4 ARG CA A 4 ARG C A 5 CYS N 1.0 -73.3 11.5 PSI 5 5 A 4 ARG C A 5 CYS N A 5 CYS CA A 5 CYS C 1.0 -107.3 -36.3 PHI 6 6 A 5 CYS N A 5 CYS CA A 5 CYS C A 6 CYS N 1.0 -91.3 38.7 PSI 7 7 A 5 CYS C A 6 CYS N A 6 CYS CA A 6 CYS C 1.0 -106.5 -51.1 PHI 8 8 A 6 CYS N A 6 CYS CA A 6 CYS C A 7 LYS N 1.0 -50.1 12.3 PSI 9 9 A 6 CYS C A 7 LYS N A 7 LYS CA A 7 LYS C 1.0 -108.2 -24.8 PHI 10 10 A 7 LYS N A 7 LYS CA A 7 LYS C A 8 ASN N 1.0 -77.4 4.0 PSI 11 11 A 7 LYS C A 8 ASN N A 8 ASN CA A 8 ASN C 1.0 -139.7 -27.5 PHI 12 12 A 8 ASN N A 8 ASN CA A 8 ASN C A 9 GLY N 1.0 -67.4 30.0 PSI 13 13 A 9 GLY C A 10 LYS N A 10 LYS CA A 10 LYS C 1.0 -86.0 -41.2 PHI 14 14 A 10 LYS N A 10 LYS CA A 10 LYS C A 11 ARG N 1.0 -63.8 -1.8 PSI 15 15 A 10 LYS C A 11 ARG N A 11 ARG CA A 11 ARG C 1.0 -115.7 -48.7 PHI 16 16 A 11 ARG N A 11 ARG CA A 11 ARG C A 12 GLY N 1.0 -43.7 27.5 PSI 17 17 A 12 GLY C A 13 CYS N A 13 CYS CA A 13 CYS C 1.0 -142.4 -35.2 PHI 18 18 A 13 CYS N A 13 CYS CA A 13 CYS C A 14 GLY N 1.0 85.7 204.7 PSI 19 19 A 14 GLY C A 15 ARG N A 15 ARG CA A 15 ARG C 1.0 -81.2 -41.2 PHI 20 20 A 15 ARG N A 15 ARG CA A 15 ARG C A 16 TRP N 1.0 -54.2 -14.2 PSI 21 21 A 15 ARG C A 16 TRP N A 16 TRP CA A 16 TRP C 1.0 -84.4 -44.4 PHI 22 22 A 16 TRP N A 16 TRP CA A 16 TRP C A 17 CYS N 1.0 -60.0 -20.0 PSI 23 23 A 16 TRP C A 17 CYS N A 17 CYS CA A 17 CYS C 1.0 -84.1 -44.1 PHI 24 24 A 17 CYS N A 17 CYS CA A 17 CYS C A 18 ARG N 1.0 -59.5 -19.5 PSI 25 25 A 17 CYS C A 18 ARG N A 18 ARG CA A 18 ARG C 1.0 -82.2 -42.2 PHI 26 26 A 18 ARG N A 18 ARG CA A 18 ARG C A 19 ASP N 1.0 -69.2 -6.4 PSI 27 27 A 18 ARG C A 19 ASP N A 19 ASP CA A 19 ASP C 1.0 -95.0 -49.0 PHI 28 28 A 19 ASP N A 19 ASP CA A 19 ASP C A 20 HIS N 1.0 -85.8 27.8 PSI 29 29 A 19 ASP C A 20 HIS N A 20 HIS CA A 20 HIS C 1.0 -112.4 -53.8 PHI 30 30 A 20 HIS N A 20 HIS CA A 20 HIS C A 21 SER N 1.0 -69.7 38.5 PSI 31 31 A 20 HIS C A 21 SER N A 21 SER CA A 21 SER C 1.0 -152.0 -40.2 PHI 32 32 A 21 SER N A 21 SER CA A 21 SER C A 22 ARG N 1.0 101.4 165.8 PSI 33 33 A 20 HIS N A 20 HIS CA A 20 HIS CB A 20 HIS CG 1.0 -90.0 -30.0 CHI1 34 34 A 23 CYS N A 23 CYS CA A 23 CYS CB A 23 CYS SG 1.0 -210.0 -150.0 CHI1 stop_ save_