data_nef_c30499_6e5k 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 _nef_nmr_meta_data.program_name . _nef_nmr_meta_data.program_version . _nef_nmr_meta_data.creation_date . _nef_nmr_meta_data.uuid . _nef_nmr_meta_data.coordinate_file_name . loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 6E5K 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 4 CYS SG 1 18 CYS SG 1 14 CYS SG 1 27 CYS SG 1 2 ASP C 1 3 AIB N 1 3 AIB C 1 4 CYS N 1 5 LYS C 1 6 AIB N 1 6 AIB C 1 7 LEU N 1 8 LYS C 1 9 AIB N 1 9 AIB C 1 10 ARG N 1 11 TYR C 1 12 AIB N 1 12 AIB C 1 13 GLY N 1 15 GLU C 1 16 MVA N 1 16 MVA C 1 17 ARG N 1 19 ASP C 1 20 DPR N 1 20 DPR C 1 21 PRO N 1 24 GLU C 1 25 MVA N 1 25 MVA C 1 26 HIS N 1 27 CYS C 1 28 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 ASN start . . 2 A 2 ASP middle -OXT . 3 A 3 AIB middle -H2,-OXT . 4 A 4 CYS middle -HG,-H2 . 5 A 5 LYS middle -OXT . 6 A 6 AIB middle -H2,-OXT . 7 A 7 LEU middle -H2 . 8 A 8 LYS middle -OXT . 9 A 9 AIB middle -H2,-OXT . 10 A 10 ARG middle -H2 . 11 A 11 TYR middle -OXT . 12 A 12 AIB middle -H2,-OXT . 13 A 13 GLY middle -H2 false 14 A 14 CYS middle -HG . 15 A 15 GLU middle -OXT . 16 A 16 MVA middle -H,-OXT . 17 A 17 ARG middle -H2 . 18 A 18 CYS middle -HG . 19 A 19 ASP middle -OXT . 20 A 20 DPR middle -H,-OXT . 21 A 21 PRO middle -H false 22 A 22 ARG middle . . 23 A 23 TYR middle . . 24 A 24 GLU middle -OXT . 25 A 25 MVA middle -H,-OXT . 26 A 26 HIS middle -H2 . 27 A 27 CYS middle -HG,-OXT . 28 A 28 NH2 end . . stop_ save_ save_assigned_chemical_shifts_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chemical_shifts_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 ASN HA H 1 4.345 0.000 A 1 ASN HB2 H 1 3.032 0.000 A 1 ASN HB3 H 1 3.032 0.000 A 1 ASN HD2x H 1 7.087 0.000 A 1 ASN HD2y H 1 7.754 0.000 A 2 ASP H H 1 8.811 0.001 A 2 ASP HA H 1 4.718 0.000 A 2 ASP HBy H 1 2.866 0.001 A 2 ASP HBx H 1 2.735 0.000 A 3 AIB H H 1 8.425 0.001 A 3 AIB HBx% H 1 1.440 0.000 A 3 AIB HBy% H 1 1.460 0.000 A 4 CYS H H 1 8.252 0.001 A 4 CYS HA H 1 4.356 0.000 A 4 CYS HBy H 1 3.254 0.000 A 4 CYS HBx H 1 3.150 0.000 A 5 LYS H H 1 7.777 0.000 A 5 LYS HA H 1 3.917 0.002 A 5 LYS HB2 H 1 1.893 0.002 A 5 LYS HB3 H 1 1.893 0.002 A 5 LYS HGy H 1 1.537 0.000 A 5 LYS HGx H 1 1.411 0.000 A 5 LYS HD2 H 1 1.727 0.001 A 5 LYS HD3 H 1 1.727 0.001 A 5 LYS HE2 H 1 3.016 0.001 A 5 LYS HE3 H 1 3.016 0.001 A 6 AIB H H 1 7.909 0.001 A 6 AIB HBx% H 1 1.466 0.000 A 6 AIB HBy% H 1 1.492 0.000 A 7 LEU H H 1 7.507 0.001 A 7 LEU HA H 1 4.056 0.000 A 7 LEU HBy H 1 1.712 0.000 A 7 LEU HBx H 1 1.420 0.000 A 7 LEU HG H 1 1.535 0.000 A 7 LEU HDx% H 1 0.534 0.001 A 7 LEU HDy% H 1 0.614 0.000 A 8 LYS H H 1 7.877 0.000 A 8 LYS HA H 1 3.957 0.001 A 8 LYS HB2 H 1 1.872 0.000 A 8 LYS HB3 H 1 1.872 0.000 A 8 LYS HGy H 1 1.620 0.001 A 8 LYS HGx H 1 1.412 0.000 A 8 LYS HD2 H 1 1.709 0.000 A 8 LYS HD3 H 1 1.709 0.000 A 8 LYS HE2 H 1 2.984 0.002 A 8 LYS HE3 H 1 2.984 0.002 A 9 AIB H H 1 7.675 0.000 A 9 AIB HB1% H 1 1.482 0.000 A 10 ARG H H 1 7.481 0.001 A 10 ARG HA H 1 4.050 0.001 A 10 ARG HBy H 1 1.696 0.000 A 10 ARG HBx H 1 1.555 0.001 A 10 ARG HGy H 1 1.319 0.002 A 10 ARG HGx H 1 1.236 0.003 A 10 ARG HD2 H 1 2.976 0.003 A 10 ARG HD3 H 1 2.976 0.003 A 10 ARG HE H 1 7.013 0.001 A 11 TYR H H 1 7.791 0.000 A 11 TYR HA H 1 4.640 0.001 A 11 TYR HBy H 1 3.075 0.001 A 11 TYR HBx H 1 2.484 0.001 A 11 TYR HD1 H 1 7.152 0.000 A 11 TYR HD2 H 1 7.152 0.000 A 11 TYR HE1 H 1 6.699 0.000 A 11 TYR HE2 H 1 6.699 0.000 A 12 AIB H H 1 7.551 0.000 A 12 AIB HBx% H 1 1.455 0.000 A 12 AIB HBy% H 1 1.539 0.000 A 13 GLY H H 1 8.462 0.001 A 13 GLY HAy H 1 4.125 0.000 A 13 GLY HAx H 1 3.831 0.000 A 14 CYS H H 1 8.021 0.001 A 14 CYS HA H 1 5.046 0.000 A 14 CYS HBy H 1 3.433 0.000 A 14 CYS HBx H 1 2.478 0.000 A 15 GLU H H 1 8.674 0.001 A 15 GLU HA H 1 5.010 0.001 A 15 GLU HB2 H 1 2.207 0.002 A 15 GLU HB3 H 1 2.207 0.002 A 15 GLU HGy H 1 2.541 0.002 A 15 GLU HGx H 1 2.382 0.000 A 16 MVA HA H 1 5.174 0.001 A 16 MVA HB H 1 2.138 0.001 A 16 MVA HGx% H 1 0.704 0.000 A 16 MVA HGy% H 1 0.748 0.000 A 16 MVA HN1 H 1 3.333 0.000 A 17 ARG H H 1 8.422 0.001 A 17 ARG HA H 1 4.590 0.001 A 17 ARG HBy H 1 1.836 0.002 A 17 ARG HBx H 1 1.729 0.003 A 17 ARG HGy H 1 1.616 0.001 A 17 ARG HGx H 1 1.539 0.001 A 17 ARG HD2 H 1 3.141 0.001 A 17 ARG HD3 H 1 3.141 0.001 A 17 ARG HE H 1 7.197 0.000 A 18 CYS H H 1 8.922 0.000 A 18 CYS HA H 1 5.005 0.000 A 18 CYS HBy H 1 3.408 0.000 A 18 CYS HBx H 1 3.047 0.000 A 19 ASP H H 1 8.669 0.001 A 19 ASP HA H 1 5.140 0.002 A 19 ASP HBy H 1 2.732 0.002 A 19 ASP HBx H 1 2.542 0.002 A 20 DPR HA H 1 4.739 0.001 A 20 DPR HBy H 1 2.316 0.002 A 20 DPR HBx H 1 1.937 0.002 A 20 DPR HDy H 1 3.865 0.002 A 20 DPR HDx H 1 3.530 0.000 A 20 DPR HGy H 1 2.172 0.002 A 20 DPR HGx H 1 2.027 0.001 A 21 PRO HA H 1 4.544 0.000 A 21 PRO HBy H 1 2.256 0.002 A 21 PRO HBx H 1 2.121 0.000 A 21 PRO HGy H 1 2.104 0.003 A 21 PRO HGx H 1 1.902 0.002 A 21 PRO HDy H 1 4.008 0.001 A 21 PRO HDx H 1 3.732 0.002 A 22 ARG H H 1 7.641 0.000 A 22 ARG HA H 1 4.478 0.001 A 22 ARG HB2 H 1 1.848 0.002 A 22 ARG HB3 H 1 1.848 0.002 A 22 ARG HG2 H 1 1.574 0.001 A 22 ARG HG3 H 1 1.574 0.001 A 22 ARG HD2 H 1 3.206 0.002 A 22 ARG HD3 H 1 3.206 0.002 A 22 ARG HE H 1 7.215 0.000 A 23 TYR H H 1 8.103 0.000 A 23 TYR HA H 1 5.284 0.001 A 23 TYR HBy H 1 2.793 0.000 A 23 TYR HBx H 1 2.694 0.000 A 23 TYR HD1 H 1 6.759 0.000 A 23 TYR HD2 H 1 6.759 0.000 A 23 TYR HE1 H 1 6.726 0.000 A 23 TYR HE2 H 1 6.726 0.000 A 24 GLU H H 1 8.876 0.001 A 24 GLU HA H 1 5.108 0.001 A 24 GLU HBy H 1 1.949 0.001 A 24 GLU HBx H 1 1.868 0.002 A 24 GLU HG2 H 1 2.322 0.002 A 24 GLU HG3 H 1 2.322 0.002 A 25 MVA HA H 1 4.919 0.001 A 25 MVA HB H 1 2.066 0.001 A 25 MVA HGx% H 1 0.340 0.001 A 25 MVA HGy% H 1 0.588 0.001 A 25 MVA HN1 H 1 3.172 0.000 A 26 HIS H H 1 8.905 0.000 A 26 HIS HA H 1 5.071 0.001 A 26 HIS HBy H 1 3.316 0.003 A 26 HIS HBx H 1 3.137 0.001 A 26 HIS HD2 H 1 7.173 0.000 A 26 HIS HE1 H 1 8.625 0.000 A 27 CYS H H 1 9.203 0.002 A 27 CYS HA H 1 4.843 0.004 A 27 CYS HBx H 1 2.902 0.000 A 27 CYS HBy H 1 3.251 0.000 A 28 NH2 HNx H 1 7.192 0.000 A 28 NH2 HNy H 1 7.803 0.000 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 4 CYS HBy A 4 CYS HBx 1.0 1.287 1.937 2 2 A 23 TYR HBy A 23 TYR HBx 1.0 1.315 2.003 3 3 A 2 ASP HBy A 2 ASP HBx 1.0 1.332 2.044 4 4 A 26 HIS HBy A 26 HIS HBx 1.0 1.351 2.091 5 5 A 27 CYS HBx A 27 CYS HBy 1.0 1.366 2.130 6 6 A 19 ASP HBy A 19 ASP HBx 1.0 1.368 2.136 7 7 A 14 CYS HBy A 14 CYS HBx 1.0 1.378 2.160 8 8 A 13 GLY HAy A 13 GLY HAx 1.0 1.379 2.163 9 9 A 18 CYS HBy A 18 CYS HBx 1.0 1.380 2.166 10 10 A 15 GLU HGy A 15 GLU HGx 1.0 1.386 2.180 11 11 A 1 ASN HD2x A 1 ASN HD2y 1.0 1.401 2.221 12 12 A 21 PRO HDy A 21 PRO HDx 1.0 1.402 2.224 13 13 A 11 TYR HBy A 11 TYR HBx 1.0 1.405 2.233 14 14 A 20 DPR HBy A 20 DPR HBx 1.0 1.423 2.281 15 15 A 20 DPR HDy A 20 DPR HDx 1.0 1.432 2.304 16 16 A 22 ARG HB3 A 22 ARG HG2 1.0 1.486 2.458 17 16 A 22 ARG HB2 A 22 ARG HG2 1.0 1.486 2.458 18 16 A 22 ARG HG3 A 22 ARG HB2 1.0 1.486 2.458 19 16 A 22 ARG HG3 A 22 ARG HB3 1.0 1.486 2.458 20 17 A 11 TYR HD1 A 11 TYR HE2 1.0 1.492 2.476 21 17 A 11 TYR HD2 A 11 TYR HE2 1.0 1.492 2.476 22 17 A 11 TYR HE1 A 11 TYR HD2 1.0 1.492 2.476 23 17 A 11 TYR HE1 A 11 TYR HD1 1.0 1.492 2.476 24 18 A 18 CYS HA A 19 ASP H 1.0 1.510 2.532 25 19 A 7 LEU HBy A 7 LEU HDy% 1.0 1.520 2.560 26 20 A 16 MVA HA A 17 ARG H 1.0 1.520 2.560 27 21 A 15 GLU HGy A 15 GLU HB2 1.0 1.524 2.572 28 21 A 15 GLU HGy A 15 GLU HB3 1.0 1.524 2.572 29 22 A 25 MVA HA A 26 HIS H 1.0 1.538 2.618 30 23 A 26 HIS HA A 27 CYS H 1.0 1.539 2.619 31 24 A 17 ARG HA A 18 CYS H 1.0 1.539 2.621 32 25 A 23 TYR HA A 24 GLU H 1.0 1.564 2.700 33 26 A 22 ARG HA A 23 TYR H 1.0 1.568 2.716 34 27 A 20 DPR HDx A 19 ASP HA 1.0 1.577 2.745 35 28 A 21 PRO HDx A 20 DPR HA 1.0 1.581 2.759 36 29 A 16 MVA HB A 16 MVA HGy% 1.0 1.593 2.797 37 30 A 25 MVA HGy% A 25 MVA HGx% 1.0 1.596 2.806 38 31 A 16 MVA HB A 16 MVA HGx% 1.0 1.596 2.808 39 32 A 14 CYS HA A 15 GLU H 1.0 1.609 2.855 40 33 A 25 MVA HGx% A 25 MVA HB 1.0 1.611 2.863 41 34 A 11 TYR HBy A 11 TYR HD2 1.0 1.621 2.899 42 34 A 11 TYR HBy A 11 TYR HD1 1.0 1.621 2.899 43 35 A 25 MVA HGy% A 25 MVA HB 1.0 1.625 2.911 44 36 A 21 PRO HDy A 20 DPR HA 1.0 1.625 2.911 45 37 A 21 PRO HGy A 21 PRO HBx 1.0 1.626 2.914 46 38 A 8 LYS HA A 8 LYS HB2 1.0 1.627 2.917 47 38 A 8 LYS HB3 A 8 LYS HA 1.0 1.627 2.917 48 39 A 5 LYS HE3 A 5 LYS HD2 1.0 1.629 2.925 49 39 A 5 LYS HE2 A 5 LYS HD2 1.0 1.629 2.925 50 39 A 5 LYS HD3 A 5 LYS HE2 1.0 1.629 2.925 51 39 A 5 LYS HD3 A 5 LYS HE3 1.0 1.629 2.925 52 40 A 15 GLU HB2 A 15 GLU H 1.0 1.637 2.957 53 40 A 15 GLU HB3 A 15 GLU H 1.0 1.637 2.957 54 41 A 5 LYS H A 5 LYS HB2 1.0 1.639 2.963 55 41 A 5 LYS HB3 A 5 LYS H 1.0 1.639 2.963 56 42 A 15 GLU HA A 15 GLU HB2 1.0 1.640 2.968 57 42 A 15 GLU HA A 15 GLU HB3 1.0 1.640 2.968 58 43 A 8 LYS HB2 A 8 LYS H 1.0 1.642 2.974 59 43 A 8 LYS HB3 A 8 LYS H 1.0 1.642 2.974 60 44 A 23 TYR HBy A 23 TYR HA 1.0 1.651 3.005 61 45 A 20 DPR HBx A 20 DPR HA 1.0 1.653 3.017 62 46 A 23 TYR HBx A 23 TYR HA 1.0 1.655 3.019 63 47 A 7 LEU HBx A 7 LEU H 1.0 1.656 3.024 64 48 A 22 ARG HB2 A 22 ARG H 1.0 1.656 3.026 65 48 A 22 ARG HB3 A 22 ARG H 1.0 1.656 3.026 66 49 A 21 PRO HBx A 21 PRO HA 1.0 1.657 3.029 67 50 A 13 GLY HAy A 13 GLY H 1.0 1.659 3.041 68 51 A 22 ARG HB2 A 22 ARG HA 1.0 1.661 3.045 69 51 A 22 ARG HB3 A 22 ARG HA 1.0 1.661 3.045 70 52 A 11 TYR HBx A 11 TYR HD2 1.0 1.664 3.054 71 52 A 11 TYR HBx A 11 TYR HD1 1.0 1.664 3.054 72 53 A 24 GLU HBy A 24 GLU HG2 1.0 1.666 3.068 73 53 A 24 GLU HBy A 24 GLU HG3 1.0 1.666 3.068 74 54 A 14 CYS HBy A 14 CYS HA 1.0 1.670 3.082 75 55 A 23 TYR HBy A 23 TYR HD2 1.0 1.674 3.096 76 55 A 23 TYR HBy A 23 TYR HD1 1.0 1.674 3.096 77 56 A 21 PRO HDy A 21 PRO HGx 1.0 1.676 3.104 78 57 A 14 CYS HBy A 25 MVA HGy% 1.0 1.677 3.107 79 58 A 11 TYR HD2 A 11 TYR HA 1.0 1.677 3.107 80 58 A 11 TYR HD1 A 11 TYR HA 1.0 1.677 3.107 81 59 A 23 TYR HBx A 23 TYR HD2 1.0 1.677 3.107 82 59 A 23 TYR HBx A 23 TYR HD1 1.0 1.677 3.107 83 60 A 14 CYS HBx A 14 CYS H 1.0 1.677 3.111 84 61 A 4 CYS HBx A 4 CYS HA 1.0 1.679 3.115 85 62 A 8 LYS HE3 A 8 LYS HD2 1.0 1.679 3.115 86 62 A 8 LYS HE2 A 8 LYS HD2 1.0 1.679 3.115 87 62 A 8 LYS HD3 A 8 LYS HE2 1.0 1.679 3.115 88 62 A 8 LYS HD3 A 8 LYS HE3 1.0 1.679 3.115 89 63 A 16 MVA HA A 16 MVA HGy% 1.0 1.682 3.128 90 64 A 8 LYS HB2 A 8 LYS HGx 1.0 1.685 3.139 91 64 A 8 LYS HB3 A 8 LYS HGx 1.0 1.685 3.139 92 65 A 3 ABA H A 2 ASP HA 1.0 1.687 3.149 93 66 A 18 CYS HBx A 18 CYS HA 1.0 1.687 3.149 94 67 A 27 CYS HBy A 27 CYS HA 1.0 1.690 3.158 95 68 A 21 PRO HA A 21 PRO HBy 1.0 1.691 3.163 96 69 A 14 CYS HBy A 15 GLU H 1.0 1.691 3.163 97 70 A 16 MVA HA A 16 MVA HGx% 1.0 1.692 3.170 98 71 A 22 ARG HG2 A 22 ARG HD2 1.0 1.692 3.170 99 71 A 22 ARG HG2 A 22 ARG HD3 1.0 1.692 3.170 100 71 A 22 ARG HG3 A 22 ARG HD2 1.0 1.692 3.170 101 71 A 22 ARG HG3 A 22 ARG HD3 1.0 1.692 3.170 102 72 A 25 MVA HA A 25 MVA HGy% 1.0 1.695 3.179 103 73 A 27 CYS HBx A 27 CYS H 1.0 1.696 3.184 104 74 A 20 DPR HDy A 19 ASP HA 1.0 1.697 3.189 105 75 A 21 PRO HDx A 21 PRO HGy 1.0 1.698 3.194 106 76 A 5 LYS HB2 A 5 LYS HGy 1.0 1.698 3.194 107 76 A 5 LYS HB3 A 5 LYS HGy 1.0 1.698 3.194 108 77 A 14 CYS HBx A 11 TYR HBx 1.0 1.700 3.202 109 78 A 11 TYR HBx A 11 TYR HA 1.0 1.704 3.220 110 79 A 7 LEU H A 7 LEU HG 1.0 1.704 3.220 111 80 A 4 CYS HBy A 4 CYS H 1.0 1.705 3.223 112 81 A 25 MVA HGx% A 23 TYR HD2 1.0 1.705 3.223 113 81 A 25 MVA HGx% A 23 TYR HD1 1.0 1.705 3.223 114 82 A 20 DPR HDy A 20 DPR HGx 1.0 1.706 3.228 115 83 A 19 ASP HBy A 19 ASP HA 1.0 1.708 3.236 116 84 A 7 LEU HDy% A 7 LEU HA 1.0 1.708 3.236 117 85 A 7 LEU HG A 7 LEU HDx% 1.0 1.709 3.241 118 86 A 24 GLU HA A 24 GLU HBx 1.0 1.709 3.241 119 87 A 26 HIS HBx A 26 HIS HA 1.0 1.710 3.244 120 88 A 25 MVA HA A 25 MVA HGx% 1.0 1.710 3.244 121 89 A 13 GLY HAx A 13 GLY H 1.0 1.713 3.255 122 90 A 11 TYR HBy A 11 TYR H 1.0 1.714 3.264 123 91 A 11 TYR H A 10 ARG H 1.0 1.716 3.270 124 92 A 8 LYS H A 7 LEU H 1.0 1.717 3.275 125 93 A 20 DPR HDx A 20 DPR HGy 1.0 1.720 3.284 126 94 A 24 GLU H A 24 GLU HBy 1.0 1.720 3.284 127 95 A 26 HIS HBy A 26 HIS H 1.0 1.720 3.284 128 96 A 18 CYS HBy A 18 CYS H 1.0 1.721 3.293 129 97 A 10 ARG H A 10 ARG HBx 1.0 1.721 3.293 130 98 A 11 TYR HA A 12 ABA H 1.0 1.722 3.296 131 99 A 14 CYS HBx A 25 MVA HGy% 1.0 1.730 3.330 132 100 A 26 HIS HBy A 26 HIS HA 1.0 1.731 3.337 133 101 A 17 ARG HGx A 17 ARG HBx 1.0 1.732 3.340 134 102 A 4 CYS HA A 4 CYS H 1.0 1.733 3.343 135 103 A 16 MVA HGy% A 25 MVA HGx% 1.0 1.736 3.356 136 104 A 11 TYR HBy A 16 MVA HGx% 1.0 1.737 3.363 137 105 A 23 TYR HBy A 16 MVA HGy% 1.0 1.742 3.384 138 106 A 22 ARG HB2 A 22 ARG HD3 1.0 1.742 3.388 139 106 A 22 ARG HB2 A 22 ARG HD2 1.0 1.742 3.388 140 106 A 22 ARG HB3 A 22 ARG HD2 1.0 1.742 3.388 141 106 A 22 ARG HB3 A 22 ARG HD3 1.0 1.742 3.388 142 107 A 17 ARG H A 17 ARG HBx 1.0 1.742 3.388 143 108 A 4 CYS HBy A 4 CYS HA 1.0 1.745 3.395 144 109 A 17 ARG HA A 17 ARG HBx 1.0 1.746 3.406 145 110 A 21 PRO HDx A 21 PRO HGx 1.0 1.748 3.410 146 111 A 23 TYR HBy A 24 GLU H 1.0 1.748 3.414 147 112 A 18 CYS HBy A 18 CYS HA 1.0 1.749 3.421 148 113 A 17 ARG HA A 17 ARG HBy 1.0 1.749 3.421 149 114 A 17 ARG H A 17 ARG HBy 1.0 1.753 3.437 150 115 A 22 ARG HB2 A 23 TYR H 1.0 1.754 3.444 151 115 A 22 ARG HB3 A 23 TYR H 1.0 1.754 3.444 152 116 A 7 LEU HBy A 7 LEU HA 1.0 1.758 3.456 153 117 A 7 LEU HBy A 7 LEU HDx% 1.0 1.760 3.472 154 118 A 11 TYR HD1 A 16 MVA HGx% 1.0 1.762 3.476 155 118 A 11 TYR HD2 A 16 MVA HGx% 1.0 1.762 3.476 156 119 A 13 GLY H A 14 CYS H 1.0 1.762 3.476 157 120 A 16 MVA HGx% A 8 LYS HA 1.0 1.762 3.480 158 121 A 14 CYS HBx A 14 CYS HA 1.0 1.765 3.489 159 122 A 24 GLU HA A 24 GLU HG2 1.0 1.765 3.493 160 122 A 24 GLU HA A 24 GLU HG3 1.0 1.765 3.493 161 123 A 14 CYS HBy A 27 CYS HA 1.0 1.766 3.498 162 124 A 2 ASP HBy A 2 ASP HA 1.0 1.768 3.506 163 125 A 26 HIS HBy A 15 GLU HB2 1.0 1.769 3.515 164 125 A 26 HIS HBy A 15 GLU HB3 1.0 1.769 3.515 165 126 A 2 ASP HBx A 2 ASP HA 1.0 1.769 3.515 166 127 A 19 ASP HBx A 19 ASP HA 1.0 1.771 3.519 167 128 A 20 DPR HBy A 20 DPR HA 1.0 1.771 3.519 168 129 A 16 MVA HGy% A 23 TYR HD1 1.0 1.772 3.528 169 129 A 16 MVA HGy% A 23 TYR HD2 1.0 1.772 3.528 170 130 A 10 ARG H A 10 ARG HBy 1.0 1.772 3.528 171 131 A 22 ARG HG2 A 22 ARG HA 1.0 1.772 3.528 172 131 A 22 ARG HG3 A 22 ARG HA 1.0 1.772 3.528 173 132 A 14 CYS HA A 14 CYS H 1.0 1.773 3.533 174 133 A 7 LEU HDy% A 16 MVA HGy% 1.0 1.777 3.551 175 134 A 5 LYS H A 4 CYS H 1.0 1.777 3.551 176 135 A 17 ARG HBy A 17 ARG HD2 1.0 1.778 3.556 177 135 A 17 ARG HBy A 17 ARG HD3 1.0 1.778 3.556 178 136 A 8 LYS HA A 8 LYS H 1.0 1.779 3.561 179 137 A 9 ABA H A 8 LYS HA 1.0 1.781 3.571 180 138 A 19 ASP HBx A 19 ASP H 1.0 1.781 3.571 181 139 A 11 TYR HD1 A 25 MVA HGy% 1.0 1.781 3.571 182 139 A 11 TYR HD2 A 25 MVA HGy% 1.0 1.781 3.571 183 140 A 23 TYR HA A 23 TYR H 1.0 1.784 3.586 184 141 A 11 TYR HE2 A 7 LEU HDy% 1.0 1.785 3.591 185 141 A 11 TYR HE1 A 7 LEU HDy% 1.0 1.785 3.591 186 142 A 12 ABA H A 11 TYR H 1.0 1.785 3.591 187 143 A 25 MVA HGx% A 23 TYR HE1 1.0 1.787 3.601 188 143 A 25 MVA HGx% A 23 TYR HE2 1.0 1.787 3.601 189 144 A 4 CYS HBx A 4 CYS H 1.0 1.788 3.606 190 145 A 18 CYS HA A 18 CYS H 1.0 1.789 3.611 191 146 A 6 ABA H A 5 LYS HB2 1.0 1.789 3.611 192 146 A 6 ABA H A 5 LYS HB3 1.0 1.789 3.611 193 147 A 5 LYS HB2 A 5 LYS HGx 1.0 1.790 3.616 194 147 A 5 LYS HB3 A 5 LYS HGx 1.0 1.790 3.616 195 148 A 6 ABA H A 7 LEU H 1.0 1.791 3.621 196 149 A 7 LEU HDy% A 7 LEU HG 1.0 1.792 3.626 197 150 A 17 ARG H A 16 MVA HGy% 1.0 1.795 3.643 198 151 A 6 ABA H A 5 LYS HA 1.0 1.796 3.648 199 152 A 22 ARG HG2 A 22 ARG H 1.0 1.796 3.648 200 152 A 22 ARG HG3 A 22 ARG H 1.0 1.796 3.648 201 153 A 7 LEU HBx A 7 LEU HDx% 1.0 1.796 3.648 202 154 A 27 CYS HBx A 27 CYS HA 1.0 1.797 3.653 203 155 A 17 ARG HD2 A 17 ARG HGy 1.0 1.797 3.653 204 155 A 17 ARG HD3 A 17 ARG HGy 1.0 1.797 3.653 205 156 A 17 ARG H A 17 ARG HA 1.0 1.798 3.660 206 157 A 1 ASN HA A 2 ASP H 1.0 1.799 3.665 207 158 A 26 HIS H A 25 MVA HGy% 1.0 1.800 3.670 208 159 A 5 LYS H A 5 LYS HA 1.0 1.800 3.670 209 160 A 27 CYS H A 27 CYS HA 1.0 1.801 3.677 210 161 A 11 TYR HBx A 25 MVA HGy% 1.0 1.802 3.682 211 162 A 8 LYS HA A 8 LYS HGy 1.0 1.802 3.682 212 163 A 11 TYR HA A 11 TYR H 1.0 1.804 3.688 213 164 A 11 TYR HE2 A 25 MVA HGx% 1.0 1.804 3.694 214 164 A 11 TYR HE1 A 25 MVA HGx% 1.0 1.804 3.694 215 165 A 9 ABA H A 10 ARG H 1.0 1.804 3.694 216 166 A 11 TYR HBy A 11 TYR HA 1.0 1.806 3.700 217 167 A 15 GLU HGx A 15 GLU HA 1.0 1.806 3.700 218 168 A 8 LYS H A 7 LEU HA 1.0 1.808 3.712 219 169 A 9 ABA H A 8 LYS HB2 1.0 1.809 3.719 220 169 A 9 ABA H A 8 LYS HB3 1.0 1.809 3.719 221 170 A 7 LEU H A 7 LEU HA 1.0 1.810 3.724 222 171 A 19 ASP H A 19 ASP HA 1.0 1.810 3.724 223 172 A 21 PRO HDx A 22 ARG H 1.0 1.813 3.737 224 173 A 20 DPR HDx A 20 DPR HGx 1.0 1.813 3.737 225 174 A 20 DPR HDy A 20 DPR HGy 1.0 1.814 3.750 226 175 A 22 ARG HA A 22 ARG H 1.0 1.816 3.756 227 176 A 25 MVA HA A 25 MVA HB 1.0 1.821 3.783 228 177 A 17 ARG HBx A 17 ARG HD2 1.0 1.821 3.783 229 177 A 17 ARG HBx A 17 ARG HD3 1.0 1.821 3.783 230 178 A 16 MVA HGy% A 7 LEU HDx% 1.0 1.824 3.804 231 179 A 26 HIS H A 26 HIS HA 1.0 1.825 3.811 232 180 A 9 ABA H A 8 LYS H 1.0 1.825 3.811 233 181 A 23 TYR H A 23 TYR HD2 1.0 1.828 3.826 234 181 A 23 TYR H A 23 TYR HD1 1.0 1.828 3.826 235 182 A 11 TYR HD2 A 7 LEU HBy 1.0 1.828 3.826 236 182 A 11 TYR HD1 A 7 LEU HBy 1.0 1.828 3.826 237 183 A 24 GLU HA A 24 GLU HBy 1.0 1.831 3.841 238 184 A 18 CYS HBx A 18 CYS H 1.0 1.831 3.841 239 185 A 16 MVA HA A 16 MVA HB 1.0 1.831 3.841 240 186 A 16 MVA HGx% A 7 LEU HBx 1.0 1.831 3.841 241 187 A 19 ASP H A 23 TYR HA 1.0 1.833 3.855 242 188 A 12 ABA H A 10 ARG HA 1.0 1.833 3.855 243 189 A 17 ARG H A 24 GLU H 1.0 1.833 3.855 244 190 A 10 ARG HA A 10 ARG HGx 1.0 1.833 3.855 245 191 A 21 PRO HGy A 22 ARG H 1.0 1.834 3.864 246 192 A 23 TYR HBx A 16 MVA HGy% 1.0 1.836 3.872 247 193 A 8 LYS HA A 8 LYS HGx 1.0 1.837 3.879 248 194 A 20 DPR HBy A 20 DPR HDy 1.0 1.839 3.887 249 195 A 6 ABA H A 5 LYS H 1.0 1.839 3.887 250 196 A 8 LYS H A 7 LEU HBx 1.0 1.841 3.903 251 197 A 26 HIS H A 15 GLU H 1.0 1.842 3.906 252 198 A 23 TYR HBx A 18 CYS HA 1.0 1.842 3.906 253 199 A 23 TYR HBy A 23 TYR H 1.0 1.842 3.914 254 200 A 17 ARG HGx A 17 ARG HD2 1.0 1.842 3.914 255 200 A 17 ARG HGx A 17 ARG HD3 1.0 1.842 3.914 256 201 A 24 GLU HA A 24 GLU H 1.0 1.843 3.921 257 202 A 7 LEU HDy% A 7 LEU HBx 1.0 1.844 3.922 258 203 A 5 LYS H A 4 CYS HA 1.0 1.844 3.924 259 204 A 10 ARG HA A 10 ARG HGy 1.0 1.844 3.924 260 205 A 11 TYR HE2 A 10 ARG HBy 1.0 1.844 3.924 261 205 A 11 TYR HE1 A 10 ARG HBy 1.0 1.844 3.924 262 206 A 7 LEU HBy A 7 LEU H 1.0 1.845 3.927 263 207 A 17 ARG HA A 17 ARG HGy 1.0 1.846 3.932 264 208 A 3 ABA H A 4 CYS H 1.0 1.848 3.948 265 209 A 17 ARG HA A 17 ARG HGx 1.0 1.851 3.965 266 210 A 8 LYS H A 8 LYS HGx 1.0 1.854 3.986 267 211 A 20 DPR HA A 20 DPR HGy 1.0 1.855 3.995 268 212 A 11 TYR HE2 A 7 LEU HDx% 1.0 1.855 3.995 269 212 A 11 TYR HE1 A 7 LEU HDx% 1.0 1.855 3.995 270 213 A 27 CYS HBy A 27 CYS H 1.0 1.857 4.003 271 214 A 24 GLU H A 24 GLU HG2 1.0 1.858 4.006 272 214 A 24 GLU H A 24 GLU HG3 1.0 1.858 4.006 273 215 A 21 PRO HDy A 21 PRO HBx 1.0 1.858 4.014 274 216 A 11 TYR HD2 A 10 ARG HBy 1.0 1.860 4.022 275 216 A 11 TYR HD1 A 10 ARG HBy 1.0 1.860 4.022 276 217 A 24 GLU H A 24 GLU HBx 1.0 1.860 4.024 277 218 A 13 GLY HAx A 14 CYS H 1.0 1.860 4.024 278 219 A 11 TYR HBx A 16 MVA HGx% 1.0 1.861 4.029 279 220 A 23 TYR HBy A 23 TYR HE2 1.0 1.862 4.034 280 220 A 23 TYR HBy A 23 TYR HE1 1.0 1.862 4.034 281 221 A 16 MVA HGx% A 7 LEU HDx% 1.0 1.864 4.048 282 222 A 26 HIS HA A 25 MVA HGy% 1.0 1.864 4.054 283 223 A 7 LEU HA A 10 ARG HD2 1.0 1.864 4.054 284 223 A 7 LEU HA A 10 ARG HD3 1.0 1.864 4.054 285 224 A 23 TYR HA A 23 TYR HD2 1.0 1.865 4.059 286 224 A 23 TYR HA A 23 TYR HD1 1.0 1.865 4.059 287 225 A 23 TYR HBy A 18 CYS HA 1.0 1.867 4.067 288 226 A 23 TYR HBx A 23 TYR HE2 1.0 1.867 4.069 289 226 A 23 TYR HBx A 23 TYR HE1 1.0 1.867 4.069 290 227 A 13 GLY HAy A 14 CYS H 1.0 1.868 4.076 291 228 A 11 TYR HD1 A 25 MVA HGx% 1.0 1.868 4.078 292 228 A 11 TYR HD2 A 25 MVA HGx% 1.0 1.868 4.078 293 229 A 15 GLU HB2 A 26 HIS H 1.0 1.868 4.080 294 229 A 15 GLU HB3 A 26 HIS H 1.0 1.868 4.080 295 230 A 7 LEU HBy A 16 MVA HB 1.0 1.870 4.090 296 231 A 11 TYR HBx A 11 TYR H 1.0 1.871 4.099 297 232 A 23 TYR HBx A 23 TYR H 1.0 1.873 4.111 298 233 A 11 TYR HE2 A 7 LEU HBy 1.0 1.874 4.116 299 233 A 11 TYR HE1 A 7 LEU HBy 1.0 1.874 4.116 300 234 A 4 CYS HA A 7 LEU HDx% 1.0 1.874 4.118 301 235 A 24 GLU H A 16 MVA HGy% 1.0 1.874 4.118 302 236 A 20 DPR HBx A 20 DPR HGy 1.0 1.875 4.121 303 237 A 2 ASP HA A 2 ASP H 1.0 1.878 4.146 304 238 A 16 MVA HA A 26 HIS H 1.0 1.879 4.157 305 239 A 15 GLU H A 27 CYS HA 1.0 1.879 4.159 306 240 A 22 ARG H A 21 PRO HA 1.0 1.883 4.177 307 241 A 20 DPR HBy A 20 DPR HDx 1.0 1.885 4.197 308 242 A 11 TYR HE1 A 10 ARG HD2 1.0 1.886 4.204 309 242 A 11 TYR HE2 A 10 ARG HD2 1.0 1.886 4.204 310 242 A 11 TYR HE2 A 10 ARG HD3 1.0 1.886 4.204 311 242 A 11 TYR HE1 A 10 ARG HD3 1.0 1.886 4.204 312 243 A 21 PRO HDy A 21 PRO HGy 1.0 1.887 4.207 313 244 A 23 TYR HD2 A 7 LEU HDx% 1.0 1.888 4.212 314 244 A 23 TYR HD1 A 7 LEU HDx% 1.0 1.888 4.212 315 245 A 21 PRO HDy A 20 DPR HBx 1.0 1.890 4.236 316 246 A 2 ASP HBy A 2 ASP H 1.0 1.891 4.243 317 247 A 22 ARG HA A 23 TYR HD2 1.0 1.891 4.243 318 247 A 22 ARG HA A 23 TYR HD1 1.0 1.891 4.243 319 248 A 20 DPR HDy A 19 ASP H 1.0 1.892 4.246 320 249 A 17 ARG H A 25 MVA HA 1.0 1.892 4.248 321 250 A 7 LEU HDy% A 10 ARG HD2 1.0 1.893 4.255 322 250 A 7 LEU HDy% A 10 ARG HD3 1.0 1.893 4.255 323 251 A 18 CYS H A 17 ARG HBx 1.0 1.894 4.268 324 252 A 18 CYS HA A 24 GLU H 1.0 1.897 4.291 325 253 A 18 CYS HBy A 19 ASP H 1.0 1.900 4.310 326 254 A 19 ASP H A 22 ARG H 1.0 1.901 4.317 327 255 A 11 TYR HD1 A 16 MVA HGy% 1.0 1.901 4.323 328 255 A 11 TYR HD2 A 16 MVA HGy% 1.0 1.901 4.323 329 256 A 2 ASP HBx A 2 ASP H 1.0 1.902 4.330 330 257 A 16 MVA HGy% A 7 LEU HBx 1.0 1.903 4.341 331 258 A 2 ASP H A 1 ASN HB2 1.0 1.904 4.350 332 258 A 2 ASP H A 1 ASN HB3 1.0 1.904 4.350 333 259 A 14 CYS HBx A 27 CYS HA 1.0 1.905 4.355 334 260 A 16 MVA HA A 25 MVA HGx% 1.0 1.907 4.361 335 261 A 15 GLU HGy A 15 GLU HA 1.0 1.906 4.364 336 262 A 5 LYS HGy A 5 LYS HA 1.0 1.908 4.378 337 263 A 22 ARG HG2 A 23 TYR H 1.0 1.908 4.380 338 263 A 22 ARG HG3 A 23 TYR H 1.0 1.908 4.380 339 264 A 8 LYS H A 5 LYS HA 1.0 1.910 4.390 340 265 A 16 MVA HGy% A 23 TYR HE2 1.0 1.910 4.392 341 265 A 16 MVA HGy% A 23 TYR HE1 1.0 1.910 4.392 342 266 A 22 ARG HD2 A 22 ARG HE 1.0 1.913 4.413 343 266 A 22 ARG HD3 A 22 ARG HE 1.0 1.913 4.413 344 267 A 24 GLU H A 17 ARG HBy 1.0 1.913 4.419 345 268 A 18 CYS H A 16 MVA HGx% 1.0 1.913 4.423 346 269 A 7 LEU HBx A 4 CYS HA 1.0 1.915 4.433 347 270 A 23 TYR HBx A 24 GLU H 1.0 1.915 4.437 348 271 A 21 PRO HGy A 21 PRO HA 1.0 1.916 4.440 349 272 A 10 ARG H A 10 ARG HGy 1.0 1.916 4.442 350 273 A 20 DPR HBx A 20 DPR HDy 1.0 1.916 4.446 351 274 A 1 ASN HA A 1 ASN HB2 1.0 1.917 4.451 352 274 A 1 ASN HA A 1 ASN HB3 1.0 1.917 4.451 353 275 A 4 CYS HBx A 5 LYS H 1.0 1.918 4.464 354 276 A 22 ARG HG2 A 22 ARG HE 1.0 1.919 4.467 355 276 A 22 ARG HG3 A 22 ARG HE 1.0 1.919 4.467 356 277 A 17 ARG HGy A 17 ARG HE 1.0 1.920 4.484 357 278 A 11 TYR HBy A 8 LYS HA 1.0 1.921 4.489 358 279 A 10 ARG H A 10 ARG HGx 1.0 1.922 4.500 359 280 A 24 GLU HA A 25 MVA HGx% 1.0 1.922 4.506 360 281 A 7 LEU HA A 7 LEU HDx% 1.0 1.923 4.509 361 282 A 20 DPR HBx A 20 DPR HDx 1.0 1.924 4.514 362 283 A 25 MVA HA A 16 MVA HGy% 1.0 1.924 4.516 363 284 A 13 GLY H A 12 ABA H 1.0 1.924 4.518 364 285 A 24 GLU H A 23 TYR HD2 1.0 1.925 4.521 365 285 A 24 GLU H A 23 TYR HD1 1.0 1.925 4.521 366 286 A 11 TYR HD2 A 8 LYS HA 1.0 1.927 4.537 367 286 A 11 TYR HD1 A 8 LYS HA 1.0 1.927 4.537 368 287 A 23 TYR HBx A 7 LEU HDx% 1.0 1.927 4.549 369 288 A 8 LYS HA A 11 TYR H 1.0 1.929 4.567 370 289 A 7 LEU HDy% A 23 TYR HE2 1.0 1.929 4.569 371 289 A 7 LEU HDy% A 23 TYR HE1 1.0 1.929 4.569 372 290 A 17 ARG H A 17 ARG HGx 1.0 1.931 4.583 373 291 A 14 CYS HBy A 26 HIS H 1.0 1.931 4.583 374 292 A 18 CYS HBy A 4 CYS HA 1.0 1.932 4.588 375 293 A 15 GLU HGy A 15 GLU H 1.0 1.932 4.588 376 294 A 7 LEU HDy% A 7 LEU H 1.0 1.932 4.596 377 295 A 21 PRO HDx A 20 DPR HBx 1.0 1.933 4.605 378 296 A 17 ARG H A 17 ARG HGy 1.0 1.933 4.605 379 297 A 11 TYR HBx A 14 CYS H 1.0 1.934 4.618 380 298 A 16 MVA HGx% A 8 LYS HB3 1.0 1.935 4.625 381 298 A 16 MVA HGx% A 8 LYS HB2 1.0 1.935 4.625 382 299 A 3 ABA H A 2 ASP H 1.0 1.936 4.636 383 300 A 18 CYS HA A 23 TYR HD2 1.0 1.936 4.640 384 300 A 18 CYS HA A 23 TYR HD1 1.0 1.936 4.640 385 301 A 4 CYS HBy A 5 LYS H 1.0 1.937 4.647 386 302 A 26 HIS HBy A 15 GLU H 1.0 1.937 4.649 387 303 A 11 TYR HE1 A 16 MVA HGx% 1.0 1.938 4.654 388 303 A 11 TYR HE2 A 16 MVA HGx% 1.0 1.938 4.654 389 304 A 11 TYR HD2 A 10 ARG HGx 1.0 1.938 4.656 390 304 A 11 TYR HD1 A 10 ARG HGx 1.0 1.938 4.656 391 305 A 20 DPR HDx A 20 DPR HA 1.0 1.938 4.658 392 306 A 11 TYR HD2 A 7 LEU HA 1.0 1.939 4.663 393 306 A 11 TYR HD1 A 7 LEU HA 1.0 1.939 4.663 394 307 A 26 HIS HBx A 27 CYS H 1.0 1.939 4.663 395 308 A 21 PRO HDx A 21 PRO HBx 1.0 1.940 4.670 396 309 A 16 MVA HA A 25 MVA HGy% 1.0 1.942 4.696 397 310 A 14 CYS HBx A 11 TYR HD2 1.0 1.942 4.698 398 310 A 14 CYS HBx A 11 TYR HD1 1.0 1.942 4.698 399 311 A 18 CYS HBx A 16 MVA HGy% 1.0 1.942 4.698 400 312 A 1 ASN HD2y A 1 ASN HB2 1.0 1.944 4.708 401 312 A 1 ASN HD2y A 1 ASN HB3 1.0 1.944 4.708 402 313 A 7 LEU H A 5 LYS HA 1.0 1.943 4.713 403 314 A 16 MVA HB A 8 LYS HA 1.0 1.947 4.749 404 315 A 26 HIS HBy A 27 CYS H 1.0 1.947 4.749 405 316 A 10 ARG HD2 A 10 ARG HE 1.0 1.947 4.751 406 316 A 10 ARG HD3 A 10 ARG HE 1.0 1.947 4.751 407 317 A 7 LEU H A 7 LEU HDx% 1.0 1.949 4.777 408 318 A 8 LYS HA A 10 ARG H 1.0 1.950 4.788 409 319 A 15 GLU HA A 16 MVA HGx% 1.0 1.950 4.790 410 320 A 2 ASP HBy A 3 ABA H 1.0 1.952 4.804 411 321 A 21 PRO HDy A 22 ARG H 1.0 1.952 4.806 412 322 A 11 TYR HD1 A 7 LEU HDx% 1.0 1.952 4.812 413 322 A 11 TYR HD2 A 7 LEU HDx% 1.0 1.952 4.812 414 323 A 18 CYS H A 17 ARG HGx 1.0 1.954 4.826 415 324 A 11 TYR HD1 A 8 LYS HB2 1.0 1.953 4.829 416 324 A 11 TYR HD2 A 8 LYS HB2 1.0 1.953 4.829 417 324 A 11 TYR HD2 A 8 LYS HB3 1.0 1.953 4.829 418 324 A 11 TYR HD1 A 8 LYS HB3 1.0 1.953 4.829 419 325 A 19 ASP HBx A 22 ARG H 1.0 1.955 4.841 420 326 A 7 LEU H A 4 CYS HA 1.0 1.956 4.852 421 327 A 10 ARG HGy A 10 ARG HE 1.0 1.956 4.858 422 328 A 10 ARG HBx A 10 ARG HE 1.0 1.956 4.858 423 329 A 23 TYR HBy A 16 MVA HGx% 1.0 1.957 4.873 424 330 A 23 TYR HA A 16 MVA HGy% 1.0 1.958 4.876 425 331 A 26 HIS H A 25 MVA HGx% 1.0 1.958 4.888 426 332 A 11 TYR HE2 A 7 LEU HA 1.0 1.959 4.897 427 332 A 11 TYR HE1 A 7 LEU HA 1.0 1.959 4.897 428 333 A 5 LYS HGx A 5 LYS HA 1.0 1.959 4.903 429 334 A 5 LYS HE2 A 1 ASN HA 1.0 1.959 4.903 430 334 A 5 LYS HE3 A 1 ASN HA 1.0 1.959 4.903 431 335 A 17 ARG HGx A 17 ARG HE 1.0 1.961 4.921 432 336 A 18 CYS HA A 16 MVA HGy% 1.0 1.961 4.925 433 337 A 16 MVA HA A 26 HIS HD2 1.0 1.961 4.931 434 338 A 14 CYS HBy A 27 CYS H 1.0 1.963 4.947 435 339 A 24 GLU HBy A 26 HIS HD2 1.0 1.963 4.951 436 340 A 11 TYR HBy A 11 TYR HE2 1.0 1.964 4.954 437 340 A 11 TYR HBy A 11 TYR HE1 1.0 1.964 4.954 438 341 A 18 CYS H A 16 MVA HGy% 1.0 1.963 4.957 439 342 A 17 ARG H A 16 MVA HGx% 1.0 1.964 4.960 440 343 A 23 TYR HBy A 25 MVA HGx% 1.0 1.965 4.967 441 344 A 24 GLU HA A 17 ARG H 1.0 1.964 4.974 442 345 A 15 GLU H A 14 CYS H 1.0 1.966 4.988 443 346 A 7 LEU HDy% A 4 CYS HA 1.0 1.966 4.990 444 347 A 21 PRO HDy A 21 PRO HA 1.0 1.968 5.026 445 348 A 22 ARG HA A 23 TYR HE2 1.0 1.970 5.048 446 348 A 22 ARG HA A 23 TYR HE1 1.0 1.970 5.048 447 349 A 2 ASP HA A 4 CYS H 1.0 1.970 5.058 448 350 A 23 TYR H A 23 TYR HE2 1.0 1.972 5.080 449 350 A 23 TYR H A 23 TYR HE1 1.0 1.972 5.080 450 351 A 23 TYR HA A 24 GLU HG2 1.0 1.975 5.135 451 351 A 23 TYR HA A 24 GLU HG3 1.0 1.975 5.135 452 352 A 14 CYS H A 11 TYR H 1.0 1.976 5.152 453 353 A 27 CYS H A 25 MVA HGy% 1.0 1.976 5.156 454 354 A 24 GLU H A 25 MVA HGx% 1.0 1.976 5.160 455 355 A 10 ARG HBy A 10 ARG HE 1.0 1.978 5.176 456 356 A 7 LEU HDx% A 23 TYR HE1 1.0 1.979 5.193 457 356 A 7 LEU HDx% A 23 TYR HE2 1.0 1.979 5.193 458 357 A 16 MVA HGy% A 8 LYS HA 1.0 1.978 5.198 459 358 A 16 MVA HGy% A 4 CYS HA 1.0 1.980 5.220 460 359 A 11 TYR HBy A 16 MVA HGy% 1.0 1.981 5.233 461 360 A 16 MVA HGx% A 23 TYR HD2 1.0 1.982 5.242 462 360 A 16 MVA HGx% A 23 TYR HD1 1.0 1.982 5.242 463 361 A 20 DPR HDy A 20 DPR HA 1.0 1.982 5.260 464 362 A 24 GLU HBx A 26 HIS HD2 1.0 1.982 5.260 465 363 A 18 CYS HBx A 23 TYR HD2 1.0 1.983 5.293 466 363 A 18 CYS HBx A 23 TYR HD1 1.0 1.983 5.293 467 364 A 10 ARG HGx A 10 ARG HE 1.0 1.984 5.298 468 365 A 16 MVA HGy% A 24 GLU HG2 1.0 1.984 5.302 469 365 A 16 MVA HGy% A 24 GLU HG3 1.0 1.984 5.302 470 366 A 25 MVA HGy% A 15 GLU H 1.0 1.984 5.308 471 367 A 17 ARG H A 23 TYR HA 1.0 1.985 5.317 472 368 A 18 CYS H A 17 ARG HGy 1.0 1.986 5.342 473 369 A 25 MVA HGy% A 14 CYS H 1.0 1.986 5.352 474 370 A 26 HIS HA A 26 HIS HD2 1.0 1.986 5.358 475 371 A 11 TYR HBx A 11 TYR HE2 1.0 1.987 5.363 476 371 A 11 TYR HBx A 11 TYR HE1 1.0 1.987 5.363 477 372 A 17 ARG HD2 A 17 ARG HE 1.0 1.989 5.405 478 372 A 17 ARG HD3 A 17 ARG HE 1.0 1.989 5.405 479 373 A 16 MVA HA A 23 TYR HD2 1.0 1.989 5.415 480 373 A 16 MVA HA A 23 TYR HD1 1.0 1.989 5.415 481 374 A 5 LYS H A 2 ASP HA 1.0 1.991 5.449 482 375 A 26 HIS H A 27 CYS H 1.0 1.991 5.449 483 376 A 16 MVA HGx% A 15 GLU H 1.0 1.991 5.471 484 377 A 15 GLU HB2 A 26 HIS HD2 1.0 1.991 5.471 485 377 A 15 GLU HB3 A 26 HIS HD2 1.0 1.991 5.471 486 378 A 16 MVA HA A 24 GLU H 1.0 1.991 5.477 487 379 A 15 GLU HA A 16 MVA HB 1.0 1.993 5.513 488 380 A 11 TYR HBy A 12 ABA H 1.0 1.993 5.525 489 381 A 11 TYR HE2 A 11 TYR HA 1.0 1.993 5.531 490 381 A 11 TYR HE1 A 11 TYR HA 1.0 1.993 5.531 491 382 A 24 GLU H A 23 TYR H 1.0 1.994 5.550 492 383 A 2 ASP HBx A 5 LYS H 1.0 1.994 5.576 493 384 A 17 ARG H A 24 GLU HBx 1.0 1.995 5.609 494 385 A 7 LEU HDy% A 8 LYS H 1.0 1.995 5.635 495 386 A 11 TYR HD2 A 10 ARG H 1.0 1.996 5.648 496 386 A 11 TYR HD1 A 10 ARG H 1.0 1.996 5.648 497 387 A 8 LYS HB2 A 10 ARG H 1.0 1.997 5.663 498 387 A 8 LYS HB3 A 10 ARG H 1.0 1.997 5.663 499 388 A 6 ABA H A 4 CYS HA 1.0 1.997 5.663 500 389 A 11 TYR HBx A 12 ABA H 1.0 1.997 5.705 501 390 A 23 TYR H A 22 ARG H 1.0 1.998 5.728 502 391 A 2 ASP HBx A 3 ABA H 1.0 1.998 5.758 503 392 A 23 TYR HBy A 7 LEU HDy% 1.0 1.999 5.797 504 393 A 11 TYR HD2 A 12 ABA H 1.0 1.999 5.813 505 393 A 11 TYR HD1 A 12 ABA H 1.0 1.999 5.813 506 394 A 16 MVA HGx% A 8 LYS H 1.0 2.000 5.864 507 395 A 11 TYR HD2 A 8 LYS H 1.0 2.000 5.944 508 395 A 11 TYR HD1 A 8 LYS H 1.0 2.000 5.944 509 396 A 16 MVA HGy% A 7 LEU H 1.0 2.000 5.990 510 397 A 25 MVA HA A 23 TYR HD2 1.0 2.000 6.060 511 397 A 25 MVA HA A 23 TYR HD1 1.0 2.000 6.060 512 398 A 11 TYR HE2 A 16 MVA HGy% 1.0 1.999 6.215 513 398 A 11 TYR HE1 A 16 MVA HGy% 1.0 1.999 6.215 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_4 _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 10 ARG HBx A 10 ARG HA 1.0 1.600 2.824 2 1 A 7 LEU HBx A 7 LEU HA 1.0 1.600 2.824 3 2 A 5 LYS HB2 A 5 LYS HA 1.0 1.648 2.998 4 2 A 5 LYS HB3 A 5 LYS HA 1.0 1.648 2.998 5 2 A 8 LYS HB2 A 5 LYS HA 1.0 1.648 2.998 6 2 A 8 LYS HB3 A 5 LYS HA 1.0 1.648 2.998 7 3 A 10 ARG HBy A 10 ARG HA 1.0 1.659 3.039 8 3 A 7 LEU HA A 10 ARG HBy 1.0 1.659 3.039 9 4 A 8 LYS HB3 A 8 LYS HGy 1.0 1.685 3.137 10 4 A 8 LYS HB2 A 8 LYS HGy 1.0 1.685 3.137 11 4 A 5 LYS HB2 A 5 LYS HGy 1.0 1.685 3.137 12 4 A 5 LYS HB3 A 5 LYS HGy 1.0 1.685 3.137 13 5 A 10 ARG H A 10 ARG HA 1.0 1.724 3.302 14 5 A 7 LEU HA A 10 ARG H 1.0 1.724 3.302 15 6 A 18 CYS HBx A 19 ASP H 1.0 1.762 3.476 16 6 A 14 CYS HBx A 15 GLU H 1.0 1.762 3.476 17 7 A 19 ASP HBy A 19 ASP H 1.0 1.781 3.571 18 7 A 15 GLU HGx A 15 GLU H 1.0 1.781 3.571 19 8 A 8 LYS H A 11 TYR H 1.0 1.792 3.632 20 8 A 5 LYS H A 8 LYS H 1.0 1.792 3.632 21 9 A 11 TYR H A 10 ARG HBy 1.0 1.800 3.670 22 9 A 5 LYS H A 5 LYS HGx 1.0 1.800 3.670 23 10 A 26 HIS HBy A 26 HIS HD2 1.0 1.804 3.688 24 10 A 17 ARG HD2 A 17 ARG HE 1.0 1.804 3.688 25 10 A 17 ARG HD3 A 17 ARG HE 1.0 1.804 3.688 26 11 A 11 TYR HBy A 14 CYS H 1.0 1.831 3.841 27 11 A 14 CYS HBy A 14 CYS H 1.0 1.831 3.841 28 12 A 11 TYR H A 10 ARG HA 1.0 1.839 3.895 29 12 A 7 LEU HA A 11 TYR H 1.0 1.839 3.895 30 13 A 8 LYS HA A 8 LYS HD2 1.0 1.847 3.941 31 13 A 8 LYS HA A 8 LYS HD3 1.0 1.847 3.941 32 13 A 8 LYS HA A 7 LEU HBx 1.0 1.847 3.941 33 14 A 8 LYS H A 8 LYS HGy 1.0 1.851 3.967 34 14 A 7 LEU HBy A 8 LYS H 1.0 1.851 3.967 35 15 A 11 TYR HD1 A 10 ARG HBx 1.0 1.855 3.987 36 15 A 11 TYR HD2 A 10 ARG HBx 1.0 1.855 3.987 37 15 A 11 TYR HD2 A 7 LEU HBx 1.0 1.855 3.987 38 15 A 11 TYR HD1 A 7 LEU HBx 1.0 1.855 3.987 39 16 A 8 LYS HD2 A 5 LYS HA 1.0 1.869 4.083 40 16 A 8 LYS HD3 A 5 LYS HA 1.0 1.869 4.083 41 16 A 5 LYS HD2 A 5 LYS HA 1.0 1.869 4.083 42 16 A 5 LYS HD3 A 5 LYS HA 1.0 1.869 4.083 43 17 A 22 ARG HB2 A 22 ARG HE 1.0 1.875 4.129 44 17 A 22 ARG HB3 A 22 ARG HE 1.0 1.875 4.129 45 17 A 17 ARG HBx A 17 ARG HE 1.0 1.875 4.129 46 18 A 16 MVA HGy% A 25 MVA HGy% 1.0 1.895 4.275 47 18 A 7 LEU HDy% A 16 MVA HGy% 1.0 1.895 4.275 48 19 A 11 TYR HE2 A 10 ARG HBx 1.0 1.910 4.394 49 19 A 11 TYR HE1 A 10 ARG HBx 1.0 1.910 4.394 50 19 A 11 TYR HE2 A 7 LEU HBx 1.0 1.910 4.394 51 19 A 11 TYR HE1 A 7 LEU HBx 1.0 1.910 4.394 52 20 A 19 ASP HBy A 22 ARG HB2 1.0 1.913 4.421 53 20 A 19 ASP HBy A 22 ARG HB3 1.0 1.913 4.421 54 20 A 19 ASP HBy A 17 ARG HBx 1.0 1.913 4.421 55 21 A 22 ARG HB2 A 19 ASP H 1.0 1.927 4.547 56 21 A 22 ARG HB3 A 19 ASP H 1.0 1.927 4.547 57 21 A 19 ASP H A 17 ARG HBx 1.0 1.927 4.547 58 22 A 22 ARG H A 21 PRO HBy 1.0 1.930 4.576 59 22 A 22 ARG H A 21 PRO HGx 1.0 1.930 4.576 60 23 A 25 MVA HGy% A 23 TYR HD1 1.0 1.931 4.583 61 23 A 25 MVA HGy% A 23 TYR HD2 1.0 1.931 4.583 62 23 A 7 LEU HDy% A 23 TYR HD2 1.0 1.931 4.583 63 23 A 7 LEU HDy% A 23 TYR HD1 1.0 1.931 4.583 64 24 A 18 CYS H A 17 ARG HBy 1.0 1.932 4.586 65 24 A 18 CYS H A 7 LEU HBx 1.0 1.932 4.586 66 25 A 8 LYS HB3 A 7 LEU H 1.0 1.938 4.656 67 25 A 5 LYS HB2 A 7 LEU H 1.0 1.938 4.656 68 25 A 5 LYS HB3 A 7 LEU H 1.0 1.938 4.656 69 25 A 8 LYS HB2 A 7 LEU H 1.0 1.938 4.656 70 26 A 16 MVA HGy% A 8 LYS HB3 1.0 1.942 4.698 71 26 A 16 MVA HGy% A 8 LYS HB2 1.0 1.942 4.698 72 26 A 16 MVA HGy% A 24 GLU HBy 1.0 1.942 4.698 73 27 A 14 CYS HBy A 25 MVA HGx% 1.0 1.952 4.818 74 27 A 11 TYR HBy A 25 MVA HGx% 1.0 1.952 4.818 75 28 A 4 CYS HBy A 16 MVA HGy% 1.0 1.972 5.080 76 28 A 16 MVA HGy% A 17 ARG HD3 1.0 1.972 5.080 77 28 A 16 MVA HGy% A 17 ARG HD2 1.0 1.972 5.080 78 29 A 18 CYS HA A 17 ARG H 1.0 1.976 5.156 79 29 A 15 GLU HA A 17 ARG H 1.0 1.976 5.156 80 30 A 17 ARG H A 26 HIS H 1.0 1.983 5.289 81 30 A 17 ARG H A 18 CYS H 1.0 1.983 5.289 82 31 A 9 ABA H A 10 ARG HA 1.0 1.983 5.289 83 31 A 9 ABA H A 7 LEU HA 1.0 1.983 5.289 84 32 A 17 ARG HBy A 26 HIS HD2 1.0 1.987 5.363 85 32 A 17 ARG HBy A 17 ARG HE 1.0 1.987 5.363 86 33 A 10 ARG HA A 10 ARG HE 1.0 2.000 6.020 87 33 A 7 LEU HA A 10 ARG HE 1.0 2.000 6.020 88 34 A 10 ARG H A 8 LYS HGy 1.0 1.964 7.122 89 34 A 7 LEU HBy A 10 ARG H 1.0 1.964 7.122 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 hbond _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 6 ABA H A 2 ASP O 1.0 1.8 2.0 2 2 A 2 ASP O A 6 ABA N 1.0 2.7 3.1 3 3 A 7 LEU H A 3 ABA O 1.0 1.8 2.0 4 4 A 3 ABA O A 7 LEU N 1.0 2.7 3.1 5 5 A 8 LYS H A 4 CYS O 1.0 1.8 2.0 6 6 A 4 CYS O A 8 LYS N 1.0 2.7 3.1 7 7 A 9 ABA H A 5 LYS O 1.0 1.8 2.0 8 8 A 5 LYS O A 9 ABA N 1.0 2.7 3.1 9 9 A 10 ARG H A 6 ABA O 1.0 1.8 2.0 10 10 A 6 ABA O A 10 ARG N 1.0 2.7 3.1 11 11 A 11 TYR H A 7 LEU O 1.0 1.8 2.0 12 12 A 7 LEU O A 11 TYR N 1.0 2.7 3.1 13 13 A 14 CYS H A 11 TYR O 1.0 1.8 2.0 14 14 A 11 TYR O A 14 CYS N 1.0 2.7 3.1 15 15 A 22 ARG H A 19 ASP O 1.0 1.8 2.0 16 16 A 19 ASP O A 22 ARG N 1.0 2.7 3.1 17 17 A 19 ASP H A 22 ARG O 1.0 1.8 2.0 18 18 A 22 ARG O A 19 ASP N 1.0 2.7 3.1 19 19 A 24 GLU H A 17 ARG O 1.0 1.8 2.0 20 20 A 17 ARG O A 24 GLU N 1.0 2.7 3.1 21 21 A 17 ARG H A 24 GLU O 1.0 1.8 2.0 22 22 A 24 GLU O A 17 ARG N 1.0 2.7 3.1 23 23 A 26 HIS H A 15 GLU O 1.0 1.8 2.0 24 24 A 15 GLU O A 26 HIS N 1.0 2.7 3.1 25 25 A 15 GLU H A 26 HIS O 1.0 1.8 2.0 26 26 A 26 HIS O A 15 GLU N 1.0 2.7 3.1 stop_ save_ save_CNS/XPLOR_dihedral_5 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_5 _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 3 ABA C A 4 CYS N A 4 CYS CA A 4 CYS C 1.0 -90.0 -40.0 PHI 2 2 A 4 CYS C A 5 LYS N A 5 LYS CA A 5 LYS C 1.0 -90.0 -40.0 PHI 3 3 A 6 ABA C A 7 LEU N A 7 LEU CA A 7 LEU C 1.0 -90.0 -40.0 PHI 4 4 A 7 LEU C A 8 LYS N A 8 LYS CA A 8 LYS C 1.0 -90.0 -40.0 PHI 5 5 A 13 GLY C A 14 CYS N A 14 CYS CA A 14 CYS C 1.0 -160.0 -80.0 PHI 6 6 A 17 ARG C A 18 CYS N A 18 CYS CA A 18 CYS C 1.0 -160.0 -80.0 PHI 7 7 A 21 PRO C A 22 ARG N A 22 ARG CA A 22 ARG C 1.0 -160.0 -80.0 PHI 8 8 A 22 ARG C A 23 TYR N A 23 TYR CA A 23 TYR C 1.0 -160.0 -80.0 PHI 9 9 A 23 TYR C A 24 GLU N A 24 GLU CA A 24 GLU C 1.0 -160.0 -80.0 PHI 10 10 A 25 MVA C A 26 HIS N A 26 HIS CA A 26 HIS C 1.0 -160.0 -80.0 PHI stop_ save_