diff --git a/benches/benchmark.rs b/benches/benchmark.rs index 473b2a9..5d09cc0 100644 --- a/benches/benchmark.rs +++ b/benches/benchmark.rs @@ -1,9 +1,10 @@ -use pdbtbx::*; use std::fs::File; use std::io::prelude::*; use std::io::BufWriter; use std::time::{Duration, Instant}; +use pdbtbx::*; + fn main() { // Setup the data needed let pdb_names = vec![ @@ -19,8 +20,11 @@ fn main() { ("big", "example-pdbs/pTLS-6484.cif"), ]; let mut models = Vec::with_capacity(pdb_names.len()); + let parser = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .set_format(Format::Pdb); for (name, path) in &pdb_names { - models.push((*name, open_pdb(path, StrictnessLevel::Loose).unwrap().0)) + models.push((*name, parser.read(path).unwrap().0)) } let mut results = Vec::new(); @@ -56,7 +60,10 @@ fn main() { } fn bench_open(filename: &str) { - let (_pdb, _errors) = open(filename, StrictnessLevel::Loose).unwrap(); + let (_pdb, _errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(filename) + .unwrap(); } fn bench_transformation(mut pdb: PDB) { diff --git a/example-pdbs/rosetta_model.cif b/example-pdbs/rosetta_model.cif new file mode 100644 index 0000000..a1e6048 --- /dev/null +++ b/example-pdbs/rosetta_model.cif @@ -0,0 +1,1960 @@ +data_rosetta_model +_entry.id XXXX + +_pdbx_database_status.entry_id XXXX +_pdbx_database_status.recvd_initial_deposition_date 2021-05-10 + +_cell.entry_id XXXX +_cell.length_a 1 +_cell.length_b 1 +_cell.length_c 1 +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 + +_symmetry.entry_id XXXX +_symmetry.space_group_name_H-M '' + +_entity.id A +_entity.type polymer + +_entity_poly.entity_id A +_entity_poly.type polypeptide(L) +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_seq_one_letter_code ? + + + +loop_ +_chem_comp.id +_chem_comp.type +ALA . +ARG . +ASN . +ASP . +GLN . +GLU . +GLY . +ILE . +LEU . +LYS . +MET . +PHE . +PRO . +SER . +THR . +TYR . +VAL . + +_exptl.entry_id XXXX +_exptl.method 'THEORETICAL MODEL' + +_struct_keywords.entry_id XXXX +_struct_keywords.pdbx_keywords '' + +_struct_asym.id Axp +_struct_asym.entity_id A + + + + +loop_ +_atom_type.symbol +H +C +N +O +S + + +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . GLY Axp A . ? 2.169 0.419 0.059 1 0 ? 1 A 1 +ATOM 2 C CA . GLY Axp A . ? 3.486 1.041 0.123 1 0 ? 1 A 1 +ATOM 3 C C . GLY Axp A . ? 3.594 2.204 -0.856 1 0 ? 1 A 1 +ATOM 4 O O . GLY Axp A . ? 4.371 3.135 -0.645 1 0 ? 1 A 1 +ATOM 5 H 1H . GLY Axp A . ? 2.083 -0.546 -0.187 1 0 ? 1 A 1 +ATOM 6 H 2H . GLY Axp A . ? 1.589 0.392 0.873 1 0 ? 1 A 1 +ATOM 7 H 3H . GLY Axp A . ? 1.48 0.771 -0.574 1 0 ? 1 A 1 +ATOM 8 H 1HA . GLY Axp A . ? 3.657 1.411 1.134 1 0 ? 1 A 1 +ATOM 9 H 2HA . GLY Axp A . ? 4.243 0.298 -0.123 1 0 ? 1 A 1 +ATOM 10 N N . LYS Axp A . ? 2.809 2.143 -1.928 1 0 ? 2 A 1 +ATOM 11 C CA . LYS Axp A . ? 2.861 3.157 -2.97 1 0 ? 2 A 1 +ATOM 12 C C . LYS Axp A . ? 1.668 4.101 -2.881 1 0 ? 2 A 1 +ATOM 13 O O . LYS Axp A . ? 0.544 3.674 -2.619 1 0 ? 2 A 1 +ATOM 14 C CB . LYS Axp A . ? 2.912 2.502 -4.351 1 0 ? 2 A 1 +ATOM 15 C CG . LYS Axp A . ? 4.052 1.509 -4.535 1 0 ? 2 A 1 +ATOM 16 C CD . LYS Axp A . ? 5.406 2.182 -4.363 1 0 ? 2 A 1 +ATOM 17 C CE . LYS Axp A . ? 6.545 1.231 -4.697 1 0 ? 2 A 1 +ATOM 18 N NZ . LYS Axp A . ? 7.862 1.76 -4.251 1 0 ? 2 A 1 +ATOM 19 H H . LYS Axp A . ? 2.163 1.374 -2.019 1 0 ? 2 A 1 +ATOM 20 H HA . LYS Axp A . ? 3.736 3.8 -2.858 1 0 ? 2 A 1 +ATOM 21 H 1HB . LYS Axp A . ? 1.96 1.992 -4.498 1 0 ? 2 A 1 +ATOM 22 H 2HB . LYS Axp A . ? 3.01 3.304 -5.083 1 0 ? 2 A 1 +ATOM 23 H 1HG . LYS Axp A . ? 3.943 0.716 -3.794 1 0 ? 2 A 1 +ATOM 24 H 2HG . LYS Axp A . ? 3.983 1.082 -5.535 1 0 ? 2 A 1 +ATOM 25 H 1HD . LYS Axp A . ? 5.449 3.049 -5.024 1 0 ? 2 A 1 +ATOM 26 H 2HD . LYS Axp A . ? 5.501 2.512 -3.328 1 0 ? 2 A 1 +ATOM 27 H 1HE . LYS Axp A . ? 6.351 0.279 -4.204 1 0 ? 2 A 1 +ATOM 28 H 2HE . LYS Axp A . ? 6.56 1.083 -5.777 1 0 ? 2 A 1 +ATOM 29 H 1HZ . LYS Axp A . ? 8.589 1.101 -4.491 1 0 ? 2 A 1 +ATOM 30 H 2HZ . LYS Axp A . ? 8.043 2.643 -4.708 1 0 ? 2 A 1 +ATOM 31 H 3HZ . LYS Axp A . ? 7.848 1.897 -3.25 1 0 ? 2 A 1 +ATOM 32 N N . VAL Axp A . ? 1.92 5.386 -3.101 1 0 ? 3 A 1 +ATOM 33 C CA . VAL Axp A . ? 0.864 6.393 -3.064 1 0 ? 3 A 1 +ATOM 34 C C . VAL Axp A . ? 1.132 7.512 -4.059 1 0 ? 3 A 1 +ATOM 35 O O . VAL Axp A . ? 2.281 7.878 -4.301 1 0 ? 3 A 1 +ATOM 36 C CB . VAL Axp A . ? 0.71 6.999 -1.656 1 0 ? 3 A 1 +ATOM 37 C CG1 . VAL Axp A . ? 1.998 7.687 -1.229 1 0 ? 3 A 1 +ATOM 38 C CG2 . VAL Axp A . ? -0.452 7.98 -1.623 1 0 ? 3 A 1 +ATOM 39 H H . VAL Axp A . ? 2.866 5.678 -3.299 1 0 ? 3 A 1 +ATOM 40 H HA . VAL Axp A . ? -0.097 5.971 -3.367 1 0 ? 3 A 1 +ATOM 41 H HB . VAL Axp A . ? 0.472 6.202 -0.951 1 0 ? 3 A 1 +ATOM 42 H 1HG1 . VAL Axp A . ? 1.872 8.11 -0.232 1 0 ? 3 A 1 +ATOM 43 H 2HG1 . VAL Axp A . ? 2.81 6.961 -1.214 1 0 ? 3 A 1 +ATOM 44 H 3HG1 . VAL Axp A . ? 2.235 8.484 -1.933 1 0 ? 3 A 1 +ATOM 45 H 1HG2 . VAL Axp A . ? -0.547 8.398 -0.621 1 0 ? 3 A 1 +ATOM 46 H 2HG2 . VAL Axp A . ? -0.27 8.783 -2.336 1 0 ? 3 A 1 +ATOM 47 H 3HG2 . VAL Axp A . ? -1.374 7.461 -1.887 1 0 ? 3 A 1 +ATOM 48 N N . VAL Axp A . ? 0.064 8.049 -4.64 1 0 ? 4 A 1 +ATOM 49 C CA . VAL Axp A . ? 0.168 9.212 -5.515 1 0 ? 4 A 1 +ATOM 50 C C . VAL Axp A . ? -0.785 10.317 -5.079 1 0 ? 4 A 1 +ATOM 51 O O . VAL Axp A . ? -1.957 10.063 -4.804 1 0 ? 4 A 1 +ATOM 52 C CB . VAL Axp A . ? -0.124 8.845 -6.981 1 0 ? 4 A 1 +ATOM 53 C CG1 . VAL Axp A . ? 0.076 10.054 -7.883 1 0 ? 4 A 1 +ATOM 54 C CG2 . VAL Axp A . ? 0.765 7.695 -7.43 1 0 ? 4 A 1 +ATOM 55 H H . VAL Axp A . ? -0.845 7.643 -4.469 1 0 ? 4 A 1 +ATOM 56 H HA . VAL Axp A . ? 1.161 9.661 -5.457 1 0 ? 4 A 1 +ATOM 57 H HB . VAL Axp A . ? -1.154 8.498 -7.061 1 0 ? 4 A 1 +ATOM 58 H 1HG1 . VAL Axp A . ? -0.135 9.776 -8.916 1 0 ? 4 A 1 +ATOM 59 H 2HG1 . VAL Axp A . ? -0.6 10.851 -7.578 1 0 ? 4 A 1 +ATOM 60 H 3HG1 . VAL Axp A . ? 1.106 10.4 -7.805 1 0 ? 4 A 1 +ATOM 61 H 1HG2 . VAL Axp A . ? 0.545 7.447 -8.468 1 0 ? 4 A 1 +ATOM 62 H 2HG2 . VAL Axp A . ? 1.811 7.988 -7.34 1 0 ? 4 A 1 +ATOM 63 H 3HG2 . VAL Axp A . ? 0.577 6.823 -6.802 1 0 ? 4 A 1 +ATOM 64 N N . PHE Axp A . ? -0.276 11.542 -5.02 1 0 ? 5 A 1 +ATOM 65 C CA . PHE Axp A . ? -1.088 12.691 -4.639 1 0 ? 5 A 1 +ATOM 66 C C . PHE Axp A . ? -1.414 13.562 -5.845 1 0 ? 5 A 1 +ATOM 67 O O . PHE Axp A . ? -0.517 14.015 -6.558 1 0 ? 5 A 1 +ATOM 68 C CB . PHE Axp A . ? -0.373 13.52 -3.57 1 0 ? 5 A 1 +ATOM 69 C CG . PHE Axp A . ? -1.156 14.714 -3.104 1 0 ? 5 A 1 +ATOM 70 C CD1 . PHE Axp A . ? -2.377 14.555 -2.467 1 0 ? 5 A 1 +ATOM 71 C CD2 . PHE Axp A . ? -0.673 15.999 -3.303 1 0 ? 5 A 1 +ATOM 72 C CE1 . PHE Axp A . ? -3.099 15.653 -2.038 1 0 ? 5 A 1 +ATOM 73 C CE2 . PHE Axp A . ? -1.392 17.098 -2.874 1 0 ? 5 A 1 +ATOM 74 C CZ . PHE Axp A . ? -2.606 16.924 -2.241 1 0 ? 5 A 1 +ATOM 75 H H . PHE Axp A . ? 0.698 11.682 -5.246 1 0 ? 5 A 1 +ATOM 76 H HA . PHE Axp A . ? -2.058 12.38 -4.247 1 0 ? 5 A 1 +ATOM 77 H 1HB . PHE Axp A . ? -0.181 12.91 -2.688 1 0 ? 5 A 1 +ATOM 78 H 2HB . PHE Axp A . ? 0.571 13.899 -3.96 1 0 ? 5 A 1 +ATOM 79 H HD1 . PHE Axp A . ? -2.766 13.549 -2.305 1 0 ? 5 A 1 +ATOM 80 H HD2 . PHE Axp A . ? 0.286 16.136 -3.803 1 0 ? 5 A 1 +ATOM 81 H HE1 . PHE Axp A . ? -4.057 15.513 -1.539 1 0 ? 5 A 1 +ATOM 82 H HE2 . PHE Axp A . ? -1.001 18.103 -3.036 1 0 ? 5 A 1 +ATOM 83 H HZ . PHE Axp A . ? -3.174 17.79 -1.904 1 0 ? 5 A 1 +ATOM 84 N N . LEU Axp A . ? -2.704 13.792 -6.072 1 0 ? 6 A 1 +ATOM 85 C CA . LEU Axp A . ? -3.15 14.604 -7.198 1 0 ? 6 A 1 +ATOM 86 C C . LEU Axp A . ? -3.593 15.986 -6.737 1 0 ? 6 A 1 +ATOM 87 O O . LEU Axp A . ? -4.524 16.118 -5.943 1 0 ? 6 A 1 +ATOM 88 C CB . LEU Axp A . ? -4.29 13.898 -7.943 1 0 ? 6 A 1 +ATOM 89 C CG . LEU Axp A . ? -5.019 14.756 -8.985 1 0 ? 6 A 1 +ATOM 90 C CD1 . LEU Axp A . ? -4.037 15.239 -10.043 1 0 ? 6 A 1 +ATOM 91 C CD2 . LEU Axp A . ? -6.139 13.944 -9.619 1 0 ? 6 A 1 +ATOM 92 H H . LEU Axp A . ? -3.392 13.397 -5.447 1 0 ? 6 A 1 +ATOM 93 H HA . LEU Axp A . ? -2.336 14.789 -7.899 1 0 ? 6 A 1 +ATOM 94 H 1HB . LEU Axp A . ? -3.719 13.114 -8.438 1 0 ? 6 A 1 +ATOM 95 H 2HB . LEU Axp A . ? -5.004 13.447 -7.254 1 0 ? 6 A 1 +ATOM 96 H HG . LEU Axp A . ? -5.474 15.593 -8.454 1 0 ? 6 A 1 +ATOM 97 H 1HD1 . LEU Axp A . ? -4.564 15.848 -10.778 1 0 ? 6 A 1 +ATOM 98 H 2HD1 . LEU Axp A . ? -3.258 15.837 -9.57 1 0 ? 6 A 1 +ATOM 99 H 3HD1 . LEU Axp A . ? -3.586 14.381 -10.539 1 0 ? 6 A 1 +ATOM 100 H 1HD2 . LEU Axp A . ? -6.657 14.555 -10.358 1 0 ? 6 A 1 +ATOM 101 H 2HD2 . LEU Axp A . ? -5.719 13.063 -10.105 1 0 ? 6 A 1 +ATOM 102 H 3HD2 . LEU Axp A . ? -6.844 13.632 -8.848 1 0 ? 6 A 1 +ATOM 103 N N . SER Axp A . ? -2.923 17.016 -7.243 1 0 ? 7 A 1 +ATOM 104 C CA . SER Axp A . ? -3.253 18.391 -6.893 1 0 ? 7 A 1 +ATOM 105 C C . SER Axp A . ? -2.535 19.379 -7.803 1 0 ? 7 A 1 +ATOM 106 O O . SER Axp A . ? -1.517 19.049 -8.414 1 0 ? 7 A 1 +ATOM 107 C CB . SER Axp A . ? -2.903 18.659 -5.442 1 0 ? 7 A 1 +ATOM 108 O OG . SER Axp A . ? -3.062 20.009 -5.102 1 0 ? 7 A 1 +ATOM 109 H H . SER Axp A . ? -2.162 16.839 -7.886 1 0 ? 7 A 1 +ATOM 110 H HA . SER Axp A . ? -4.314 18.594 -7.044 1 0 ? 7 A 1 +ATOM 111 H 1HB . SER Axp A . ? -3.553 18.054 -4.81 1 0 ? 7 A 1 +ATOM 112 H 2HB . SER Axp A . ? -1.865 18.372 -5.274 1 0 ? 7 A 1 +ATOM 113 H HG . SER Axp A . ? -3.219 20.084 -4.158 1 0 ? 7 A 1 +ATOM 114 N N . ASP Axp A . ? -3.069 20.593 -7.891 1 0 ? 8 A 1 +ATOM 115 C CA . ASP Axp A . ? -2.423 21.662 -8.641 1 0 ? 8 A 1 +ATOM 116 C C . ASP Axp A . ? -1.655 22.599 -7.719 1 0 ? 8 A 1 +ATOM 117 O O . ASP Axp A . ? -0.824 23.385 -8.169 1 0 ? 8 A 1 +ATOM 118 C CB . ASP Axp A . ? -3.457 22.451 -9.448 1 0 ? 8 A 1 +ATOM 119 C CG . ASP Axp A . ? -4.172 21.639 -10.52 1 0 ? 8 A 1 +ATOM 120 O OD1 . ASP Axp A . ? -3.505 20.968 -11.272 1 0 ? 8 A 1 +ATOM 121 O OD2 . ASP Axp A . ? -5.377 21.571 -10.48 1 0 ? 8 A 1 +ATOM 122 H H . ASP Axp A . ? -3.945 20.779 -7.424 1 0 ? 8 A 1 +ATOM 123 H HA . ASP Axp A . ? -1.673 21.267 -9.329 1 0 ? 8 A 1 +ATOM 124 H 1HB . ASP Axp A . ? -4.194 22.962 -8.828 1 0 ? 8 A 1 +ATOM 125 H 2HB . ASP Axp A . ? -2.808 23.187 -9.923 1 0 ? 8 A 1 +ATOM 126 N N . ASP Axp A . ? -1.941 22.51 -6.423 1 0 ? 9 A 1 +ATOM 127 C CA . ASP Axp A . ? -1.331 23.399 -5.443 1 0 ? 9 A 1 +ATOM 128 C C . ASP Axp A . ? 0.027 22.873 -4.993 1 0 ? 9 A 1 +ATOM 129 O O . ASP Axp A . ? 0.112 21.87 -4.285 1 0 ? 9 A 1 +ATOM 130 C CB . ASP Axp A . ? -2.253 23.577 -4.234 1 0 ? 9 A 1 +ATOM 131 C CG . ASP Axp A . ? -1.768 24.603 -3.219 1 0 ? 9 A 1 +ATOM 132 O OD1 . ASP Axp A . ? -0.613 24.561 -2.865 1 0 ? 9 A 1 +ATOM 133 O OD2 . ASP Axp A . ? -2.506 25.513 -2.924 1 0 ? 9 A 1 +ATOM 134 H H . ASP Axp A . ? -2.598 21.808 -6.112 1 0 ? 9 A 1 +ATOM 135 H HA . ASP Axp A . ? -1.124 24.379 -5.87 1 0 ? 9 A 1 +ATOM 136 H 1HB . ASP Axp A . ? -3.286 23.795 -4.504 1 0 ? 9 A 1 +ATOM 137 H 2HB . ASP Axp A . ? -2.193 22.58 -3.798 1 0 ? 9 A 1 +ATOM 138 N N . GLN Axp A . ? 1.087 23.561 -5.407 1 0 ? 10 A 1 +ATOM 139 C CA . GLN Axp A . ? 2.445 23.095 -5.153 1 0 ? 10 A 1 +ATOM 140 C C . GLN Axp A . ? 2.761 23.095 -3.662 1 0 ? 10 A 1 +ATOM 141 O O . GLN Axp A . ? 3.436 22.198 -3.163 1 0 ? 10 A 1 +ATOM 142 C CB . GLN Axp A . ? 3.458 23.971 -5.896 1 0 ? 10 A 1 +ATOM 143 C CG . GLN Axp A . ? 3.44 23.8 -7.405 1 0 ? 10 A 1 +ATOM 144 C CD . GLN Axp A . ? 4.39 24.752 -8.107 1 0 ? 10 A 1 +ATOM 145 O OE1 . GLN Axp A . ? 5.014 25.607 -7.473 1 0 ? 10 A 1 +ATOM 146 N NE2 . GLN Axp A . ? 4.501 24.613 -9.423 1 0 ? 10 A 1 +ATOM 147 H H . GLN Axp A . ? 0.948 24.425 -5.91 1 0 ? 10 A 1 +ATOM 148 H HA . GLN Axp A . ? 2.575 22.058 -5.468 1 0 ? 10 A 1 +ATOM 149 H 1HB . GLN Axp A . ? 3.228 25.005 -5.639 1 0 ? 10 A 1 +ATOM 150 H 2HB . GLN Axp A . ? 4.442 23.711 -5.508 1 0 ? 10 A 1 +ATOM 151 H 1HG . GLN Axp A . ? 3.523 22.827 -7.89 1 0 ? 10 A 1 +ATOM 152 H 2HG . GLN Axp A . ? 2.424 24.177 -7.523 1 0 ? 10 A 1 +ATOM 153 H 1HE2 . GLN Axp A . ? 5.113 25.213 -9.94 1 0 ? 10 A 1 +ATOM 154 H 2HE2 . GLN Axp A . ? 3.975 23.907 -9.898 1 0 ? 10 A 1 +ATOM 155 N N . GLU Axp A . ? 2.265 24.107 -2.959 1 0 ? 11 A 1 +ATOM 156 C CA . GLU Axp A . ? 2.499 24.23 -1.526 1 0 ? 11 A 1 +ATOM 157 C C . GLU Axp A . ? 1.931 23.033 -0.772 1 0 ? 11 A 1 +ATOM 158 O O . GLU Axp A . ? 2.601 22.451 0.082 1 0 ? 11 A 1 +ATOM 159 C CB . GLU Axp A . ? 1.887 25.527 -0.993 1 0 ? 11 A 1 +ATOM 160 C CG . GLU Axp A . ? 2.133 25.776 0.488 1 0 ? 11 A 1 +ATOM 161 C CD . GLU Axp A . ? 1.569 27.101 0.921 1 0 ? 11 A 1 +ATOM 162 O OE1 . GLU Axp A . ? 1.01 27.785 0.097 1 0 ? 11 A 1 +ATOM 163 O OE2 . GLU Axp A . ? 1.598 27.381 2.096 1 0 ? 11 A 1 +ATOM 164 H H . GLU Axp A . ? 1.713 24.811 -3.432 1 0 ? 11 A 1 +ATOM 165 H HA . GLU Axp A . ? 3.563 24.227 -1.295 1 0 ? 11 A 1 +ATOM 166 H 1HB . GLU Axp A . ? 2.316 26.344 -1.574 1 0 ? 11 A 1 +ATOM 167 H 2HB . GLU Axp A . ? 0.814 25.473 -1.178 1 0 ? 11 A 1 +ATOM 168 H 1HG . GLU Axp A . ? 1.741 24.989 1.132 1 0 ? 11 A 1 +ATOM 169 H 2HG . GLU Axp A . ? 3.219 25.801 0.567 1 0 ? 11 A 1 +ATOM 170 N N . ILE Axp A . ? 0.693 22.672 -1.091 1 0 ? 12 A 1 +ATOM 171 C CA . ILE Axp A . ? 0.051 21.515 -0.48 1 0 ? 12 A 1 +ATOM 172 C C . ILE Axp A . ? 0.772 20.224 -0.849 1 0 ? 12 A 1 +ATOM 173 O O . ILE Axp A . ? 0.972 19.351 -0.004 1 0 ? 12 A 1 +ATOM 174 C CB . ILE Axp A . ? -1.427 21.403 -0.898 1 0 ? 12 A 1 +ATOM 175 C CG1 . ILE Axp A . ? -2.243 22.543 -0.281 1 0 ? 12 A 1 +ATOM 176 C CG2 . ILE Axp A . ? -1.996 20.054 -0.487 1 0 ? 12 A 1 +ATOM 177 C CD1 . ILE Axp A . ? -3.658 22.634 -0.806 1 0 ? 12 A 1 +ATOM 178 H H . ILE Axp A . ? 0.183 23.211 -1.776 1 0 ? 12 A 1 +ATOM 179 H HA . ILE Axp A . ? 0.101 21.561 0.61 1 0 ? 12 A 1 +ATOM 180 H HB . ILE Axp A . ? -1.5 21.515 -1.979 1 0 ? 12 A 1 +ATOM 181 H 1HG1 . ILE Axp A . ? -2.265 22.38 0.796 1 0 ? 12 A 1 +ATOM 182 H 2HG1 . ILE Axp A . ? -1.716 23.472 -0.497 1 0 ? 12 A 1 +ATOM 183 H 1HG2 . ILE Axp A . ? -3.041 19.992 -0.789 1 0 ? 12 A 1 +ATOM 184 H 2HG2 . ILE Axp A . ? -1.431 19.259 -0.971 1 0 ? 12 A 1 +ATOM 185 H 3HG2 . ILE Axp A . ? -1.924 19.943 0.596 1 0 ? 12 A 1 +ATOM 186 H 1HD1 . ILE Axp A . ? -4.173 23.465 -0.324 1 0 ? 12 A 1 +ATOM 187 H 2HD1 . ILE Axp A . ? -3.637 22.798 -1.884 1 0 ? 12 A 1 +ATOM 188 H 3HD1 . ILE Axp A . ? -4.187 21.707 -0.591 1 0 ? 12 A 1 +ATOM 189 N N . ILE Axp A . ? 1.16 20.112 -2.115 1 0 ? 13 A 1 +ATOM 190 C CA . ILE Axp A . ? 1.886 18.941 -2.59 1 0 ? 13 A 1 +ATOM 191 C C . ILE Axp A . ? 3.155 18.711 -1.778 1 0 ? 13 A 1 +ATOM 192 O O . ILE Axp A . ? 3.455 17.584 -1.384 1 0 ? 13 A 1 +ATOM 193 C CB . ILE Axp A . ? 2.257 19.074 -4.079 1 0 ? 13 A 1 +ATOM 194 C CG1 . ILE Axp A . ? 1.002 18.996 -4.951 1 0 ? 13 A 1 +ATOM 195 C CG2 . ILE Axp A . ? 3.254 17.996 -4.476 1 0 ? 13 A 1 +ATOM 196 C CD1 . ILE Axp A . ? 1.221 19.444 -6.378 1 0 ? 13 A 1 +ATOM 197 H H . ILE Axp A . ? 0.946 20.855 -2.762 1 0 ? 13 A 1 +ATOM 198 H HA . ILE Axp A . ? 1.302 18.031 -2.458 1 0 ? 13 A 1 +ATOM 199 H HB . ILE Axp A . ? 2.697 20.056 -4.249 1 0 ? 13 A 1 +ATOM 200 H 1HG1 . ILE Axp A . ? 0.665 17.96 -4.943 1 0 ? 13 A 1 +ATOM 201 H 2HG1 . ILE Axp A . ? 0.244 19.626 -4.485 1 0 ? 13 A 1 +ATOM 202 H 1HG2 . ILE Axp A . ? 3.505 18.104 -5.531 1 0 ? 13 A 1 +ATOM 203 H 2HG2 . ILE Axp A . ? 4.157 18.096 -3.877 1 0 ? 13 A 1 +ATOM 204 H 3HG2 . ILE Axp A . ? 2.814 17.013 -4.307 1 0 ? 13 A 1 +ATOM 205 H 1HD1 . ILE Axp A . ? 0.287 19.361 -6.934 1 0 ? 13 A 1 +ATOM 206 H 2HD1 . ILE Axp A . ? 1.556 20.482 -6.387 1 0 ? 13 A 1 +ATOM 207 H 3HD1 . ILE Axp A . ? 1.977 18.815 -6.846 1 0 ? 13 A 1 +ATOM 208 N N . GLU Axp A . ? 3.895 19.785 -1.531 1 0 ? 14 A 1 +ATOM 209 C CA . GLU Axp A . ? 5.128 19.705 -0.757 1 0 ? 14 A 1 +ATOM 210 C C . GLU Axp A . ? 4.855 19.24 0.667 1 0 ? 14 A 1 +ATOM 211 O O . GLU Axp A . ? 5.573 18.394 1.204 1 0 ? 14 A 1 +ATOM 212 C CB . GLU Axp A . ? 5.84 21.06 -0.74 1 0 ? 14 A 1 +ATOM 213 C CG . GLU Axp A . ? 6.476 21.453 -2.066 1 0 ? 14 A 1 +ATOM 214 C CD . GLU Axp A . ? 6.985 22.867 -2.03 1 0 ? 14 A 1 +ATOM 215 O OE1 . GLU Axp A . ? 6.772 23.53 -1.043 1 0 ? 14 A 1 +ATOM 216 O OE2 . GLU Axp A . ? 7.684 23.249 -2.939 1 0 ? 14 A 1 +ATOM 217 H H . GLU Axp A . ? 3.596 20.682 -1.887 1 0 ? 14 A 1 +ATOM 218 H HA . GLU Axp A . ? 5.809 18.96 -1.171 1 0 ? 14 A 1 +ATOM 219 H 1HB . GLU Axp A . ? 5.096 21.806 -0.46 1 0 ? 14 A 1 +ATOM 220 H 2HB . GLU Axp A . ? 6.609 21.007 0.03 1 0 ? 14 A 1 +ATOM 221 H 1HG . GLU Axp A . ? 7.281 20.786 -2.375 1 0 ? 14 A 1 +ATOM 222 H 2HG . GLU Axp A . ? 5.654 21.381 -2.776 1 0 ? 14 A 1 +ATOM 223 N N . GLU Axp A . ? 3.814 19.797 1.277 1 0 ? 15 A 1 +ATOM 224 C CA . GLU Axp A . ? 3.451 19.448 2.645 1 0 ? 15 A 1 +ATOM 225 C C . GLU Axp A . ? 3.027 17.988 2.748 1 0 ? 15 A 1 +ATOM 226 O O . GLU Axp A . ? 3.314 17.315 3.737 1 0 ? 15 A 1 +ATOM 227 C CB . GLU Axp A . ? 2.33 20.359 3.151 1 0 ? 15 A 1 +ATOM 228 C CG . GLU Axp A . ? 2.761 21.793 3.423 1 0 ? 15 A 1 +ATOM 229 C CD . GLU Axp A . ? 3.911 21.843 4.39 1 0 ? 15 A 1 +ATOM 230 O OE1 . GLU Axp A . ? 3.817 21.234 5.428 1 0 ? 15 A 1 +ATOM 231 O OE2 . GLU Axp A . ? 4.927 22.399 4.044 1 0 ? 15 A 1 +ATOM 232 H H . GLU Axp A . ? 3.26 20.478 0.779 1 0 ? 15 A 1 +ATOM 233 H HA . GLU Axp A . ? 4.307 19.537 3.317 1 0 ? 15 A 1 +ATOM 234 H 1HB . GLU Axp A . ? 1.549 20.354 2.39 1 0 ? 15 A 1 +ATOM 235 H 2HB . GLU Axp A . ? 1.948 19.915 4.069 1 0 ? 15 A 1 +ATOM 236 H 1HG . GLU Axp A . ? 3.021 22.347 2.522 1 0 ? 15 A 1 +ATOM 237 H 2HG . GLU Axp A . ? 1.881 22.242 3.882 1 0 ? 15 A 1 +ATOM 238 N N . VAL Axp A . ? 2.338 17.504 1.72 1 0 ? 16 A 1 +ATOM 239 C CA . VAL Axp A . ? 1.914 16.109 1.667 1 0 ? 16 A 1 +ATOM 240 C C . VAL Axp A . ? 3.11 15.179 1.503 1 0 ? 16 A 1 +ATOM 241 O O . VAL Axp A . ? 3.17 14.115 2.119 1 0 ? 16 A 1 +ATOM 242 C CB . VAL Axp A . ? 0.921 15.861 0.516 1 0 ? 16 A 1 +ATOM 243 C CG1 . VAL Axp A . ? 0.686 14.37 0.326 1 0 ? 16 A 1 +ATOM 244 C CG2 . VAL Axp A . ? -0.394 16.576 0.784 1 0 ? 16 A 1 +ATOM 245 H H . VAL Axp A . ? 2.101 18.118 0.951 1 0 ? 16 A 1 +ATOM 246 H HA . VAL Axp A . ? 1.449 15.803 2.603 1 0 ? 16 A 1 +ATOM 247 H HB . VAL Axp A . ? 1.33 16.285 -0.402 1 0 ? 16 A 1 +ATOM 248 H 1HG1 . VAL Axp A . ? -0.018 14.214 -0.492 1 0 ? 16 A 1 +ATOM 249 H 2HG1 . VAL Axp A . ? 1.631 13.88 0.09 1 0 ? 16 A 1 +ATOM 250 H 3HG1 . VAL Axp A . ? 0.276 13.947 1.243 1 0 ? 16 A 1 +ATOM 251 H 1HG2 . VAL Axp A . ? -1.084 16.392 -0.04 1 0 ? 16 A 1 +ATOM 252 H 2HG2 . VAL Axp A . ? -0.828 16.203 1.712 1 0 ? 16 A 1 +ATOM 253 H 3HG2 . VAL Axp A . ? -0.215 17.648 0.872 1 0 ? 16 A 1 +ATOM 254 N N . SER Axp A . ? 4.056 15.583 0.663 1 0 ? 17 A 1 +ATOM 255 C CA . SER Axp A . ? 5.282 14.818 0.464 1 0 ? 17 A 1 +ATOM 256 C C . SER Axp A . ? 6.057 14.674 1.766 1 0 ? 17 A 1 +ATOM 257 O O . SER Axp A . ? 6.636 13.621 2.041 1 0 ? 17 A 1 +ATOM 258 C CB . SER Axp A . ? 6.144 15.479 -0.594 1 0 ? 17 A 1 +ATOM 259 O OG . SER Axp A . ? 5.547 15.436 -1.861 1 0 ? 17 A 1 +ATOM 260 H H . SER Axp A . ? 3.924 16.443 0.149 1 0 ? 17 A 1 +ATOM 261 H HA . SER Axp A . ? 5.065 13.796 0.151 1 0 ? 17 A 1 +ATOM 262 H 1HB . SER Axp A . ? 6.304 16.519 -0.313 1 0 ? 17 A 1 +ATOM 263 H 2HB . SER Axp A . ? 7.102 14.963 -0.636 1 0 ? 17 A 1 +ATOM 264 H HG . SER Axp A . ? 6.123 15.863 -2.5 1 0 ? 17 A 1 +ATOM 265 N N . LYS Axp A . ? 6.064 15.733 2.568 1 0 ? 18 A 1 +ATOM 266 C CA . LYS Axp A . ? 6.713 15.706 3.872 1 0 ? 18 A 1 +ATOM 267 C C . LYS Axp A . ? 6.104 14.631 4.767 1 0 ? 18 A 1 +ATOM 268 O O . LYS Axp A . ? 6.821 13.855 5.399 1 0 ? 18 A 1 +ATOM 269 C CB . LYS Axp A . ? 6.614 17.074 4.548 1 0 ? 18 A 1 +ATOM 270 C CG . LYS Axp A . ? 7.463 18.16 3.9 1 0 ? 18 A 1 +ATOM 271 C CD . LYS Axp A . ? 7.244 19.508 4.569 1 0 ? 18 A 1 +ATOM 272 C CE . LYS Axp A . ? 8.03 20.608 3.871 1 0 ? 18 A 1 +ATOM 273 N NZ . LYS Axp A . ? 7.767 21.945 4.469 1 0 ? 18 A 1 +ATOM 274 H H . LYS Axp A . ? 5.608 16.582 2.263 1 0 ? 18 A 1 +ATOM 275 H HA . LYS Axp A . ? 7.767 15.43 3.786 1 0 ? 18 A 1 +ATOM 276 H 1HB . LYS Axp A . ? 5.565 17.369 4.52 1 0 ? 18 A 1 +ATOM 277 H 2HB . LYS Axp A . ? 6.925 16.943 5.585 1 0 ? 18 A 1 +ATOM 278 H 1HG . LYS Axp A . ? 8.513 17.876 3.988 1 0 ? 18 A 1 +ATOM 279 H 2HG . LYS Axp A . ? 7.193 18.227 2.847 1 0 ? 18 A 1 +ATOM 280 H 1HD . LYS Axp A . ? 6.179 19.743 4.534 1 0 ? 18 A 1 +ATOM 281 H 2HD . LYS Axp A . ? 7.564 19.437 5.608 1 0 ? 18 A 1 +ATOM 282 H 1HE . LYS Axp A . ? 9.09 20.376 3.954 1 0 ? 18 A 1 +ATOM 283 H 2HE . LYS Axp A . ? 7.741 20.618 2.82 1 0 ? 18 A 1 +ATOM 284 H 1HZ . LYS Axp A . ? 8.305 22.645 3.978 1 0 ? 18 A 1 +ATOM 285 H 2HZ . LYS Axp A . ? 6.782 22.161 4.391 1 0 ? 18 A 1 +ATOM 286 H 3HZ . LYS Axp A . ? 8.033 21.936 5.442 1 0 ? 18 A 1 +ATOM 287 N N . LYS Axp A . ? 4.777 14.595 4.817 1 0 ? 19 A 1 +ATOM 288 C CA . LYS Axp A . ? 4.068 13.611 5.625 1 0 ? 19 A 1 +ATOM 289 C C . LYS Axp A . ? 4.302 12.199 5.106 1 0 ? 19 A 1 +ATOM 290 O O . LYS Axp A . ? 4.424 11.252 5.883 1 0 ? 19 A 1 +ATOM 291 C CB . LYS Axp A . ? 2.57 13.92 5.652 1 0 ? 19 A 1 +ATOM 292 C CG . LYS Axp A . ? 2.177 15.047 6.597 1 0 ? 19 A 1 +ATOM 293 C CD . LYS Axp A . ? 2.32 14.624 8.052 1 0 ? 19 A 1 +ATOM 294 C CE . LYS Axp A . ? 1.931 15.75 8.998 1 0 ? 19 A 1 +ATOM 295 N NZ . LYS Axp A . ? 2.016 15.334 10.424 1 0 ? 19 A 1 +ATOM 296 H H . LYS Axp A . ? 4.245 15.264 4.28 1 0 ? 19 A 1 +ATOM 297 H HA . LYS Axp A . ? 4.442 13.597 6.651 1 0 ? 19 A 1 +ATOM 298 H 1HB . LYS Axp A . ? 2.28 14.182 4.634 1 0 ? 19 A 1 +ATOM 299 H 2HB . LYS Axp A . ? 2.06 13.003 5.948 1 0 ? 19 A 1 +ATOM 300 H 1HG . LYS Axp A . ? 2.822 15.904 6.402 1 0 ? 19 A 1 +ATOM 301 H 2HG . LYS Axp A . ? 1.141 15.32 6.399 1 0 ? 19 A 1 +ATOM 302 H 1HD . LYS Axp A . ? 1.676 13.761 8.228 1 0 ? 19 A 1 +ATOM 303 H 2HD . LYS Axp A . ? 3.358 14.343 8.231 1 0 ? 19 A 1 +ATOM 304 H 1HE . LYS Axp A . ? 2.602 16.59 8.824 1 0 ? 19 A 1 +ATOM 305 H 2HE . LYS Axp A . ? 0.908 16.05 8.768 1 0 ? 19 A 1 +ATOM 306 H 1HZ . LYS Axp A . ? 1.75 16.108 11.017 1 0 ? 19 A 1 +ATOM 307 H 2HZ . LYS Axp A . ? 1.392 14.556 10.586 1 0 ? 19 A 1 +ATOM 308 H 3HZ . LYS Axp A . ? 2.963 15.056 10.637 1 0 ? 19 A 1 +ATOM 309 N N . ALA Axp A . ? 4.361 12.063 3.788 1 0 ? 20 A 1 +ATOM 310 C CA . ALA Axp A . ? 4.589 10.767 3.16 1 0 ? 20 A 1 +ATOM 311 C C . ALA Axp A . ? 5.971 10.223 3.505 1 0 ? 20 A 1 +ATOM 312 O O . ALA Axp A . ? 6.138 9.024 3.734 1 0 ? 20 A 1 +ATOM 313 C CB . ALA Axp A . ? 4.419 10.873 1.652 1 0 ? 20 A 1 +ATOM 314 H H . ALA Axp A . ? 4.245 12.876 3.201 1 0 ? 20 A 1 +ATOM 315 H HA . ALA Axp A . ? 3.892 10.015 3.533 1 0 ? 20 A 1 +ATOM 316 H 1HB . ALA Axp A . ? 4.591 9.897 1.198 1 0 ? 20 A 1 +ATOM 317 H 2HB . ALA Axp A . ? 3.406 11.205 1.422 1 0 ? 20 A 1 +ATOM 318 H 3HB . ALA Axp A . ? 5.135 11.589 1.254 1 0 ? 20 A 1 +ATOM 319 N N . GLU Axp A . ? 6.958 11.11 3.543 1 0 ? 21 A 1 +ATOM 320 C CA . GLU Axp A . ? 8.317 10.731 3.91 1 0 ? 21 A 1 +ATOM 321 C C . GLU Axp A . ? 8.408 10.372 5.387 1 0 ? 21 A 1 +ATOM 322 O O . GLU Axp A . ? 9.128 9.451 5.769 1 0 ? 21 A 1 +ATOM 323 C CB . GLU Axp A . ? 9.295 11.86 3.581 1 0 ? 21 A 1 +ATOM 324 C CG . GLU Axp A . ? 9.545 12.063 2.093 1 0 ? 21 A 1 +ATOM 325 C CD . GLU Axp A . ? 10.388 13.283 1.842 1 0 ? 21 A 1 +ATOM 326 O OE1 . GLU Axp A . ? 10.7 13.97 2.785 1 0 ? 21 A 1 +ATOM 327 O OE2 . GLU Axp A . ? 10.815 13.465 0.727 1 0 ? 21 A 1 +ATOM 328 H H . GLU Axp A . ? 6.761 12.075 3.311 1 0 ? 21 A 1 +ATOM 329 H HA . GLU Axp A . ? 8.634 9.83 3.384 1 0 ? 21 A 1 +ATOM 330 H 1HB . GLU Axp A . ? 8.881 12.774 4.007 1 0 ? 21 A 1 +ATOM 331 H 2HB . GLU Axp A . ? 10.236 11.621 4.077 1 0 ? 21 A 1 +ATOM 332 H 1HG . GLU Axp A . ? 10.001 11.201 1.609 1 0 ? 21 A 1 +ATOM 333 H 2HG . GLU Axp A . ? 8.547 12.222 1.686 1 0 ? 21 A 1 +ATOM 334 N N . GLU Axp A . ? 7.671 11.106 6.216 1 0 ? 22 A 1 +ATOM 335 C CA . GLU Axp A . ? 7.641 10.844 7.65 1 0 ? 22 A 1 +ATOM 336 C C . GLU Axp A . ? 7.007 9.492 7.949 1 0 ? 22 A 1 +ATOM 337 O O . GLU Axp A . ? 7.46 8.766 8.836 1 0 ? 22 A 1 +ATOM 338 C CB . GLU Axp A . ? 6.882 11.953 8.382 1 0 ? 22 A 1 +ATOM 339 C CG . GLU Axp A . ? 7.632 13.274 8.472 1 0 ? 22 A 1 +ATOM 340 C CD . GLU Axp A . ? 6.758 14.361 9.034 1 0 ? 22 A 1 +ATOM 341 O OE1 . GLU Axp A . ? 5.605 14.102 9.282 1 0 ? 22 A 1 +ATOM 342 O OE2 . GLU Axp A . ? 7.27 15.417 9.322 1 0 ? 22 A 1 +ATOM 343 H H . GLU Axp A . ? 7.121 11.865 5.842 1 0 ? 22 A 1 +ATOM 344 H HA . GLU Axp A . ? 8.649 10.777 8.061 1 0 ? 22 A 1 +ATOM 345 H 1HB . GLU Axp A . ? 5.944 12.103 7.847 1 0 ? 22 A 1 +ATOM 346 H 2HB . GLU Axp A . ? 6.673 11.586 9.387 1 0 ? 22 A 1 +ATOM 347 H 1HG . GLU Axp A . ? 8.552 13.213 9.052 1 0 ? 22 A 1 +ATOM 348 H 2HG . GLU Axp A . ? 7.873 13.503 7.434 1 0 ? 22 A 1 +ATOM 349 N N . GLU Axp A . ? 5.957 9.16 7.208 1 0 ? 23 A 1 +ATOM 350 C CA . GLU Axp A . ? 5.261 7.89 7.387 1 0 ? 23 A 1 +ATOM 351 C C . GLU Axp A . ? 6.058 6.737 6.793 1 0 ? 23 A 1 +ATOM 352 O O . GLU Axp A . ? 6.05 5.626 7.322 1 0 ? 23 A 1 +ATOM 353 C CB . GLU Axp A . ? 3.869 7.948 6.755 1 0 ? 23 A 1 +ATOM 354 C CG . GLU Axp A . ? 2.878 8.834 7.496 1 0 ? 23 A 1 +ATOM 355 C CD . GLU Axp A . ? 2.708 8.39 8.922 1 0 ? 23 A 1 +ATOM 356 O OE1 . GLU Axp A . ? 2.451 7.23 9.136 1 0 ? 23 A 1 +ATOM 357 O OE2 . GLU Axp A . ? 2.944 9.183 9.802 1 0 ? 23 A 1 +ATOM 358 H H . GLU Axp A . ? 5.63 9.804 6.5 1 0 ? 23 A 1 +ATOM 359 H HA . GLU Axp A . ? 5.156 7.644 8.443 1 0 ? 23 A 1 +ATOM 360 H 1HB . GLU Axp A . ? 3.996 8.318 5.738 1 0 ? 23 A 1 +ATOM 361 H 2HB . GLU Axp A . ? 3.49 6.926 6.726 1 0 ? 23 A 1 +ATOM 362 H 1HG . GLU Axp A . ? 3.142 9.891 7.475 1 0 ? 23 A 1 +ATOM 363 H 2HG . GLU Axp A . ? 1.945 8.683 6.955 1 0 ? 23 A 1 +ATOM 364 N N . GLY Axp A . ? 6.75 7.007 5.691 1 0 ? 24 A 1 +ATOM 365 C CA . GLY Axp A . ? 7.651 6.031 5.094 1 0 ? 24 A 1 +ATOM 366 C C . GLY Axp A . ? 7.017 5.362 3.883 1 0 ? 24 A 1 +ATOM 367 O O . GLY Axp A . ? 7.162 4.155 3.68 1 0 ? 24 A 1 +ATOM 368 H H . GLY Axp A . ? 6.644 7.913 5.253 1 0 ? 24 A 1 +ATOM 369 H 1HA . GLY Axp A . ? 8.566 6.536 4.781 1 0 ? 24 A 1 +ATOM 370 H 2HA . GLY Axp A . ? 7.894 5.269 5.834 1 0 ? 24 A 1 +ATOM 371 N N . TYR Axp A . ? 6.311 6.15 3.078 1 0 ? 25 A 1 +ATOM 372 C CA . TYR Axp A . ? 5.658 5.634 1.88 1 0 ? 25 A 1 +ATOM 373 C C . TYR Axp A . ? 6.21 6.297 0.625 1 0 ? 25 A 1 +ATOM 374 O O . TYR Axp A . ? 6.679 7.435 0.665 1 0 ? 25 A 1 +ATOM 375 C CB . TYR Axp A . ? 4.145 5.845 1.962 1 0 ? 25 A 1 +ATOM 376 C CG . TYR Axp A . ? 3.463 4.993 3.01 1 0 ? 25 A 1 +ATOM 377 C CD1 . TYR Axp A . ? 3.396 5.407 4.332 1 0 ? 25 A 1 +ATOM 378 C CD2 . TYR Axp A . ? 2.887 3.777 2.673 1 0 ? 25 A 1 +ATOM 379 C CE1 . TYR Axp A . ? 2.775 4.633 5.293 1 0 ? 25 A 1 +ATOM 380 C CE2 . TYR Axp A . ? 2.263 2.995 3.625 1 0 ? 25 A 1 +ATOM 381 C CZ . TYR Axp A . ? 2.209 3.426 4.935 1 0 ? 25 A 1 +ATOM 382 O OH . TYR Axp A . ? 1.588 2.651 5.888 1 0 ? 25 A 1 +ATOM 383 H H . TYR Axp A . ? 6.228 7.131 3.303 1 0 ? 25 A 1 +ATOM 384 H HA . TYR Axp A . ? 5.858 4.572 1.746 1 0 ? 25 A 1 +ATOM 385 H 1HB . TYR Axp A . ? 3.977 6.899 2.186 1 0 ? 25 A 1 +ATOM 386 H 2HB . TYR Axp A . ? 3.734 5.611 0.98 1 0 ? 25 A 1 +ATOM 387 H HD1 . TYR Axp A . ? 3.845 6.362 4.607 1 0 ? 25 A 1 +ATOM 388 H HD2 . TYR Axp A . ? 2.934 3.442 1.637 1 0 ? 25 A 1 +ATOM 389 H HE1 . TYR Axp A . ? 2.731 4.971 6.328 1 0 ? 25 A 1 +ATOM 390 H HE2 . TYR Axp A . ? 1.818 2.041 3.341 1 0 ? 25 A 1 +ATOM 391 H HH . TYR Axp A . ? 1.133 1.893 5.515 1 0 ? 25 A 1 +ATOM 392 N N . ASP Axp A . ? 6.154 5.578 -0.492 1 0 ? 26 A 1 +ATOM 393 C CA . ASP Axp A . ? 6.665 6.088 -1.759 1 0 ? 26 A 1 +ATOM 394 C C . ASP Axp A . ? 5.621 6.938 -2.47 1 0 ? 26 A 1 +ATOM 395 O O . ASP Axp A . ? 4.674 6.415 -3.055 1 0 ? 26 A 1 +ATOM 396 C CB . ASP Axp A . ? 7.108 4.933 -2.661 1 0 ? 26 A 1 +ATOM 397 C CG . ASP Axp A . ? 7.645 5.367 -4.019 1 0 ? 26 A 1 +ATOM 398 O OD1 . ASP Axp A . ? 7.541 6.529 -4.333 1 0 ? 26 A 1 +ATOM 399 O OD2 . ASP Axp A . ? 8.29 4.573 -4.661 1 0 ? 26 A 1 +ATOM 400 H H . ASP Axp A . ? 5.747 4.654 -0.461 1 0 ? 26 A 1 +ATOM 401 H HA . ASP Axp A . ? 7.513 6.757 -1.604 1 0 ? 26 A 1 +ATOM 402 H 1HB . ASP Axp A . ? 7.821 4.26 -2.187 1 0 ? 26 A 1 +ATOM 403 H 2HB . ASP Axp A . ? 6.155 4.42 -2.796 1 0 ? 26 A 1 +ATOM 404 N N . ILE Axp A . ? 5.799 8.253 -2.416 1 0 ? 27 A 1 +ATOM 405 C CA . ILE Axp A . ? 4.802 9.183 -2.93 1 0 ? 27 A 1 +ATOM 406 C C . ILE Axp A . ? 5.226 9.752 -4.279 1 0 ? 27 A 1 +ATOM 407 O O . ILE Axp A . ? 6.368 10.173 -4.455 1 0 ? 27 A 1 +ATOM 408 C CB . ILE Axp A . ? 4.554 10.343 -1.948 1 0 ? 27 A 1 +ATOM 409 C CG1 . ILE Axp A . ? 3.455 11.267 -2.48 1 0 ? 27 A 1 +ATOM 410 C CG2 . ILE Axp A . ? 5.838 11.122 -1.709 1 0 ? 27 A 1 +ATOM 411 C CD1 . ILE Axp A . ? 2.935 12.25 -1.457 1 0 ? 27 A 1 +ATOM 412 H H . ILE Axp A . ? 6.648 8.619 -2.006 1 0 ? 27 A 1 +ATOM 413 H HA . ILE Axp A . ? 3.853 8.682 -3.124 1 0 ? 27 A 1 +ATOM 414 H HB . ILE Axp A . ? 4.193 9.938 -1.004 1 0 ? 27 A 1 +ATOM 415 H 1HG1 . ILE Axp A . ? 3.87 11.811 -3.328 1 0 ? 27 A 1 +ATOM 416 H 2HG1 . ILE Axp A . ? 2.637 10.633 -2.823 1 0 ? 27 A 1 +ATOM 417 H 1HG2 . ILE Axp A . ? 5.645 11.938 -1.013 1 0 ? 27 A 1 +ATOM 418 H 2HG2 . ILE Axp A . ? 6.593 10.458 -1.288 1 0 ? 27 A 1 +ATOM 419 H 3HG2 . ILE Axp A . ? 6.199 11.529 -2.653 1 0 ? 27 A 1 +ATOM 420 H 1HD1 . ILE Axp A . ? 2.159 12.869 -1.907 1 0 ? 27 A 1 +ATOM 421 H 2HD1 . ILE Axp A . ? 2.517 11.706 -0.608 1 0 ? 27 A 1 +ATOM 422 H 3HD1 . ILE Axp A . ? 3.75 12.885 -1.114 1 0 ? 27 A 1 +ATOM 423 N N . GLN Axp A . ? 4.293 9.768 -5.226 1 0 ? 28 A 1 +ATOM 424 C CA . GLN Axp A . ? 4.491 10.482 -6.484 1 0 ? 28 A 1 +ATOM 425 C C . GLN Axp A . ? 3.532 11.659 -6.604 1 0 ? 28 A 1 +ATOM 426 O O . GLN Axp A . ? 2.569 11.766 -5.845 1 0 ? 28 A 1 +ATOM 427 C CB . GLN Axp A . ? 4.3 9.538 -7.674 1 0 ? 28 A 1 +ATOM 428 C CG . GLN Axp A . ? 5.166 8.291 -7.624 1 0 ? 28 A 1 +ATOM 429 C CD . GLN Axp A . ? 6.646 8.61 -7.724 1 0 ? 28 A 1 +ATOM 430 O OE1 . GLN Axp A . ? 7.076 9.357 -8.608 1 0 ? 28 A 1 +ATOM 431 N NE2 . GLN Axp A . ? 7.435 8.041 -6.82 1 0 ? 28 A 1 +ATOM 432 H H . GLN Axp A . ? 3.429 9.269 -5.075 1 0 ? 28 A 1 +ATOM 433 H HA . GLN Axp A . ? 5.486 10.925 -6.535 1 0 ? 28 A 1 +ATOM 434 H 1HB . GLN Axp A . ? 3.247 9.256 -7.686 1 0 ? 28 A 1 +ATOM 435 H 2HB . GLN Axp A . ? 4.532 10.112 -8.571 1 0 ? 28 A 1 +ATOM 436 H 1HG . GLN Axp A . ? 5.041 7.516 -6.869 1 0 ? 28 A 1 +ATOM 437 H 2HG . GLN Axp A . ? 4.828 7.913 -8.59 1 0 ? 28 A 1 +ATOM 438 H 1HE2 . GLN Axp A . ? 8.421 8.214 -6.837 1 0 ? 28 A 1 +ATOM 439 H 2HE2 . GLN Axp A . ? 7.045 7.44 -6.122 1 0 ? 28 A 1 +ATOM 440 N N . THR Axp A . ? 3.802 12.538 -7.56 1 0 ? 29 A 1 +ATOM 441 C CA . THR Axp A . ? 3.002 13.745 -7.74 1 0 ? 29 A 1 +ATOM 442 C C . THR Axp A . ? 2.283 13.736 -9.084 1 0 ? 29 A 1 +ATOM 443 O O . THR Axp A . ? 2.893 13.478 -10.12 1 0 ? 29 A 1 +ATOM 444 C CB . THR Axp A . ? 3.866 15.016 -7.641 1 0 ? 29 A 1 +ATOM 445 O OG1 . THR Axp A . ? 4.482 15.078 -6.348 1 0 ? 29 A 1 +ATOM 446 C CG2 . THR Axp A . ? 3.014 16.258 -7.853 1 0 ? 29 A 1 +ATOM 447 H H . THR Axp A . ? 4.58 12.369 -8.182 1 0 ? 29 A 1 +ATOM 448 H HA . THR Axp A . ? 2.205 13.806 -6.998 1 0 ? 29 A 1 +ATOM 449 H HB . THR Axp A . ? 4.644 14.975 -8.403 1 0 ? 29 A 1 +ATOM 450 H HG1 . THR Axp A . ? 5.02 15.871 -6.289 1 0 ? 29 A 1 +ATOM 451 H 1HG2 . THR Axp A . ? 3.642 17.145 -7.78 1 0 ? 29 A 1 +ATOM 452 H 2HG2 . THR Axp A . ? 2.553 16.218 -8.84 1 0 ? 29 A 1 +ATOM 453 H 3HG2 . THR Axp A . ? 2.237 16.299 -7.091 1 0 ? 29 A 1 +ATOM 454 N N . SER Axp A . ? 0.986 14.019 -9.056 1 0 ? 30 A 1 +ATOM 455 C CA . SER Axp A . ? 0.199 14.118 -10.279 1 0 ? 30 A 1 +ATOM 456 C C . SER Axp A . ? -0.519 15.46 -10.365 1 0 ? 30 A 1 +ATOM 457 O O . SER Axp A . ? -0.849 16.065 -9.344 1 0 ? 30 A 1 +ATOM 458 C CB . SER Axp A . ? -0.798 12.979 -10.35 1 0 ? 30 A 1 +ATOM 459 O OG . SER Axp A . ? -1.696 13.131 -11.416 1 0 ? 30 A 1 +ATOM 460 H H . SER Axp A . ? 0.535 14.171 -8.165 1 0 ? 30 A 1 +ATOM 461 H HA . SER Axp A . ? 0.835 14.086 -11.163 1 0 ? 30 A 1 +ATOM 462 H 1HB . SER Axp A . ? -0.252 12.045 -10.477 1 0 ? 30 A 1 +ATOM 463 H 2HB . SER Axp A . ? -1.359 12.946 -9.417 1 0 ? 30 A 1 +ATOM 464 H HG . SER Axp A . ? -2.296 12.382 -11.437 1 0 ? 30 A 1 +ATOM 465 N N . ASN Axp A . ? -0.759 15.921 -11.587 1 0 ? 31 A 1 +ATOM 466 C CA . ASN Axp A . ? -1.529 17.138 -11.808 1 0 ? 31 A 1 +ATOM 467 C C . ASN Axp A . ? -2.645 16.91 -12.822 1 0 ? 31 A 1 +ATOM 468 O O . ASN Axp A . ? -3.161 17.856 -13.416 1 0 ? 31 A 1 +ATOM 469 C CB . ASN Axp A . ? -0.638 18.283 -12.256 1 0 ? 31 A 1 +ATOM 470 C CG . ASN Axp A . ? 0.021 18.051 -13.588 1 0 ? 31 A 1 +ATOM 471 O OD1 . ASN Axp A . ? -0.179 17.014 -14.23 1 0 ? 31 A 1 +ATOM 472 N ND2 . ASN Axp A . ? 0.867 18.975 -13.967 1 0 ? 31 A 1 +ATOM 473 H H . ASN Axp A . ? -0.401 15.413 -12.383 1 0 ? 31 A 1 +ATOM 474 H HA . ASN Axp A . ? -2.039 17.459 -10.899 1 0 ? 31 A 1 +ATOM 475 H 1HB . ASN Axp A . ? -0.987 19.315 -12.204 1 0 ? 31 A 1 +ATOM 476 H 2HB . ASN Axp A . ? 0.093 18.106 -11.467 1 0 ? 31 A 1 +ATOM 477 H 1HD2 . ASN Axp A . ? 1.343 18.887 -14.842 1 0 ? 31 A 1 +ATOM 478 H 2HD2 . ASN Axp A . ? 1.038 19.767 -13.381 1 0 ? 31 A 1 +ATOM 479 N N . ASP Axp A . ? -3.013 15.648 -13.012 1 0 ? 32 A 1 +ATOM 480 C CA . ASP Axp A . ? -4.081 15.295 -13.942 1 0 ? 32 A 1 +ATOM 481 C C . ASP Axp A . ? -4.785 14.013 -13.508 1 0 ? 32 A 1 +ATOM 482 O O . ASP Axp A . ? -4.147 12.975 -13.327 1 0 ? 32 A 1 +ATOM 483 C CB . ASP Axp A . ? -3.527 15.137 -15.359 1 0 ? 32 A 1 +ATOM 484 C CG . ASP Axp A . ? -4.583 14.84 -16.417 1 0 ? 32 A 1 +ATOM 485 O OD1 . ASP Axp A . ? -5.72 14.65 -16.056 1 0 ? 32 A 1 +ATOM 486 O OD2 . ASP Axp A . ? -4.279 14.96 -17.58 1 0 ? 32 A 1 +ATOM 487 H H . ASP Axp A . ? -2.543 14.914 -12.499 1 0 ? 32 A 1 +ATOM 488 H HA . ASP Axp A . ? -4.865 16.052 -13.953 1 0 ? 32 A 1 +ATOM 489 H 1HB . ASP Axp A . ? -2.917 15.981 -15.684 1 0 ? 32 A 1 +ATOM 490 H 2HB . ASP Axp A . ? -2.894 14.26 -15.222 1 0 ? 32 A 1 +ATOM 491 N N . LYS Axp A . ? -6.1 14.094 -13.344 1 0 ? 33 A 1 +ATOM 492 C CA . LYS Axp A . ? -6.893 12.941 -12.94 1 0 ? 33 A 1 +ATOM 493 C C . LYS Axp A . ? -6.58 11.726 -13.804 1 0 ? 33 A 1 +ATOM 494 O O . LYS Axp A . ? -6.666 10.586 -13.347 1 0 ? 33 A 1 +ATOM 495 C CB . LYS Axp A . ? -8.385 13.267 -13.011 1 0 ? 33 A 1 +ATOM 496 C CG . LYS Axp A . ? -8.918 13.47 -14.424 1 0 ? 33 A 1 +ATOM 497 C CD . LYS Axp A . ? -10.377 13.9 -14.409 1 0 ? 33 A 1 +ATOM 498 C CE . LYS Axp A . ? -10.911 14.1 -15.819 1 0 ? 33 A 1 +ATOM 499 N NZ . LYS Axp A . ? -12.323 14.569 -15.819 1 0 ? 33 A 1 +ATOM 500 H H . LYS Axp A . ? -6.562 14.978 -13.503 1 0 ? 33 A 1 +ATOM 501 H HA . LYS Axp A . ? -6.652 12.629 -11.923 1 0 ? 33 A 1 +ATOM 502 H 1HB . LYS Axp A . ? -8.916 12.44 -12.539 1 0 ? 33 A 1 +ATOM 503 H 2HB . LYS Axp A . ? -8.542 14.177 -12.432 1 0 ? 33 A 1 +ATOM 504 H 1HG . LYS Axp A . ? -8.318 14.237 -14.914 1 0 ? 33 A 1 +ATOM 505 H 2HG . LYS Axp A . ? -8.821 12.531 -14.968 1 0 ? 33 A 1 +ATOM 506 H 1HD . LYS Axp A . ? -10.962 13.128 -13.905 1 0 ? 33 A 1 +ATOM 507 H 2HD . LYS Axp A . ? -10.458 14.835 -13.854 1 0 ? 33 A 1 +ATOM 508 H 1HE . LYS Axp A . ? -10.284 14.837 -16.32 1 0 ? 33 A 1 +ATOM 509 H 2HE . LYS Axp A . ? -10.845 13.15 -16.348 1 0 ? 33 A 1 +ATOM 510 H 1HZ . LYS Axp A . ? -12.638 14.689 -16.771 1 0 ? 33 A 1 +ATOM 511 H 2HZ . LYS Axp A . ? -12.905 13.885 -15.355 1 0 ? 33 A 1 +ATOM 512 H 3HZ . LYS Axp A . ? -12.385 15.451 -15.33 1 0 ? 33 A 1 +ATOM 513 N N . LYS Axp A . ? -6.217 11.976 -15.057 1 0 ? 34 A 1 +ATOM 514 C CA . LYS Axp A . ? -5.871 10.904 -15.983 1 0 ? 34 A 1 +ATOM 515 C C . LYS Axp A . ? -4.454 10.397 -15.736 1 0 ? 34 A 1 +ATOM 516 O O . LYS Axp A . ? -4.155 9.228 -15.967 1 0 ? 34 A 1 +ATOM 517 C CB . LYS Axp A . ? -6.015 11.38 -17.429 1 0 ? 34 A 1 +ATOM 518 C CG . LYS Axp A . ? -7.449 11.662 -17.859 1 0 ? 34 A 1 +ATOM 519 C CD . LYS Axp A . ? -8.285 10.391 -17.865 1 0 ? 34 A 1 +ATOM 520 C CE . LYS Axp A . ? -9.689 10.653 -18.39 1 0 ? 34 A 1 +ATOM 521 N NZ . LYS Axp A . ? -10.489 9.402 -18.488 1 0 ? 34 A 1 +ATOM 522 H H . LYS Axp A . ? -6.181 12.934 -15.379 1 0 ? 34 A 1 +ATOM 523 H HA . LYS Axp A . ? -6.509 10.032 -15.839 1 0 ? 34 A 1 +ATOM 524 H 1HB . LYS Axp A . ? -5.422 12.289 -17.527 1 0 ? 34 A 1 +ATOM 525 H 2HB . LYS Axp A . ? -5.593 10.601 -18.066 1 0 ? 34 A 1 +ATOM 526 H 1HG . LYS Axp A . ? -7.884 12.38 -17.163 1 0 ? 34 A 1 +ATOM 527 H 2HG . LYS Axp A . ? -7.432 12.091 -18.86 1 0 ? 34 A 1 +ATOM 528 H 1HD . LYS Axp A . ? -7.791 9.653 -18.498 1 0 ? 34 A 1 +ATOM 529 H 2HD . LYS Axp A . ? -8.345 10.01 -16.845 1 0 ? 34 A 1 +ATOM 530 H 1HE . LYS Axp A . ? -10.183 11.348 -17.713 1 0 ? 34 A 1 +ATOM 531 H 2HE . LYS Axp A . ? -9.604 11.107 -19.377 1 0 ? 34 A 1 +ATOM 532 H 1HZ . LYS Axp A . ? -11.411 9.619 -18.84 1 0 ? 34 A 1 +ATOM 533 H 2HZ . LYS Axp A . ? -10.032 8.757 -19.117 1 0 ? 34 A 1 +ATOM 534 H 3HZ . LYS Axp A . ? -10.568 8.981 -17.573 1 0 ? 34 A 1 +ATOM 535 N N . GLU Axp A . ? -3.59 11.29 -15.263 1 0 ? 35 A 1 +ATOM 536 C CA . GLU Axp A . ? -2.209 10.927 -14.959 1 0 ? 35 A 1 +ATOM 537 C C . GLU Axp A . ? -2.141 9.963 -13.781 1 0 ? 35 A 1 +ATOM 538 O O . GLU Axp A . ? -1.456 8.942 -13.842 1 0 ? 35 A 1 +ATOM 539 C CB . GLU Axp A . ? -1.379 12.178 -14.663 1 0 ? 35 A 1 +ATOM 540 C CG . GLU Axp A . ? 0.069 11.897 -14.286 1 0 ? 35 A 1 +ATOM 541 C CD . GLU Axp A . ? 0.76 13.143 -13.806 1 0 ? 35 A 1 +ATOM 542 O OE1 . GLU Axp A . ? 0.142 14.18 -13.806 1 0 ? 35 A 1 +ATOM 543 O OE2 . GLU Axp A . ? 1.867 13.04 -13.333 1 0 ? 35 A 1 +ATOM 544 H H . GLU Axp A . ? -3.894 12.239 -15.112 1 0 ? 35 A 1 +ATOM 545 H HA . GLU Axp A . ? -1.749 10.39 -15.787 1 0 ? 35 A 1 +ATOM 546 H 1HB . GLU Axp A . ? -1.406 12.798 -15.559 1 0 ? 35 A 1 +ATOM 547 H 2HB . GLU Axp A . ? -1.872 12.702 -13.843 1 0 ? 35 A 1 +ATOM 548 H 1HG . GLU Axp A . ? 0.178 11.112 -13.538 1 0 ? 35 A 1 +ATOM 549 H 2HG . GLU Axp A . ? 0.519 11.571 -15.222 1 0 ? 35 A 1 +ATOM 550 N N . ILE Axp A . ? -2.853 10.296 -12.708 1 0 ? 36 A 1 +ATOM 551 C CA . ILE Axp A . ? -2.819 9.497 -11.49 1 0 ? 36 A 1 +ATOM 552 C C . ILE Axp A . ? -3.441 8.123 -11.715 1 0 ? 36 A 1 +ATOM 553 O O . ILE Axp A . ? -3.08 7.151 -11.052 1 0 ? 36 A 1 +ATOM 554 C CB . ILE Axp A . ? -3.552 10.2 -10.332 1 0 ? 36 A 1 +ATOM 555 C CG1 . ILE Axp A . ? -3.224 9.519 -9.001 1 0 ? 36 A 1 +ATOM 556 C CG2 . ILE Axp A . ? -5.053 10.202 -10.577 1 0 ? 36 A 1 +ATOM 557 C CD1 . ILE Axp A . ? -3.544 10.363 -7.788 1 0 ? 36 A 1 +ATOM 558 H H . ILE Axp A . ? -3.431 11.122 -12.74 1 0 ? 36 A 1 +ATOM 559 H HA . ILE Axp A . ? -1.794 9.291 -11.177 1 0 ? 36 A 1 +ATOM 560 H HB . ILE Axp A . ? -3.194 11.226 -10.257 1 0 ? 36 A 1 +ATOM 561 H 1HG1 . ILE Axp A . ? -3.796 8.593 -8.96 1 0 ? 36 A 1 +ATOM 562 H 2HG1 . ILE Axp A . ? -2.159 9.286 -9.01 1 0 ? 36 A 1 +ATOM 563 H 1HG2 . ILE Axp A . ? -5.556 10.702 -9.75 1 0 ? 36 A 1 +ATOM 564 H 2HG2 . ILE Axp A . ? -5.269 10.73 -11.505 1 0 ? 36 A 1 +ATOM 565 H 3HG2 . ILE Axp A . ? -5.411 9.175 -10.652 1 0 ? 36 A 1 +ATOM 566 H 1HD1 . ILE Axp A . ? -3.284 9.814 -6.883 1 0 ? 36 A 1 +ATOM 567 H 2HD1 . ILE Axp A . ? -2.97 11.29 -7.827 1 0 ? 36 A 1 +ATOM 568 H 3HD1 . ILE Axp A . ? -4.608 10.596 -7.777 1 0 ? 36 A 1 +ATOM 569 N N . ILE Axp A . ? -4.378 8.051 -12.654 1 0 ? 37 A 1 +ATOM 570 C CA . ILE Axp A . ? -4.963 6.778 -13.055 1 0 ? 37 A 1 +ATOM 571 C C . ILE Axp A . ? -3.975 5.949 -13.868 1 0 ? 37 A 1 +ATOM 572 O O . ILE Axp A . ? -3.824 4.749 -13.644 1 0 ? 37 A 1 +ATOM 573 C CB . ILE Axp A . ? -6.248 6.982 -13.878 1 0 ? 37 A 1 +ATOM 574 C CG1 . ILE Axp A . ? -7.36 7.558 -12.998 1 0 ? 37 A 1 +ATOM 575 C CG2 . ILE Axp A . ? -6.69 5.671 -14.509 1 0 ? 37 A 1 +ATOM 576 C CD1 . ILE Axp A . ? -8.556 8.06 -13.775 1 0 ? 37 A 1 +ATOM 577 H H . ILE Axp A . ? -4.694 8.9 -13.102 1 0 ? 37 A 1 +ATOM 578 H HA . ILE Axp A . ? -5.199 6.157 -12.189 1 0 ? 37 A 1 +ATOM 579 H HB . ILE Axp A . ? -6.056 7.715 -14.661 1 0 ? 37 A 1 +ATOM 580 H 1HG1 . ILE Axp A . ? -7.675 6.77 -12.316 1 0 ? 37 A 1 +ATOM 581 H 2HG1 . ILE Axp A . ? -6.928 8.38 -12.427 1 0 ? 37 A 1 +ATOM 582 H 1HG2 . ILE Axp A . ? -7.6 5.833 -15.087 1 0 ? 37 A 1 +ATOM 583 H 2HG2 . ILE Axp A . ? -5.904 5.3 -15.167 1 0 ? 37 A 1 +ATOM 584 H 3HG2 . ILE Axp A . ? -6.884 4.937 -13.726 1 0 ? 37 A 1 +ATOM 585 H 1HD1 . ILE Axp A . ? -9.301 8.454 -13.084 1 0 ? 37 A 1 +ATOM 586 H 2HD1 . ILE Axp A . ? -8.242 8.851 -14.458 1 0 ? 37 A 1 +ATOM 587 H 3HD1 . ILE Axp A . ? -8.99 7.241 -14.346 1 0 ? 37 A 1 +ATOM 588 N N . ASP Axp A . ? -3.304 6.599 -14.815 1 0 ? 38 A 1 +ATOM 589 C CA . ASP Axp A . ? -2.273 5.944 -15.608 1 0 ? 38 A 1 +ATOM 590 C C . ASP Axp A . ? -1.124 5.464 -14.73 1 0 ? 38 A 1 +ATOM 591 O O . ASP Axp A . ? -0.556 4.397 -14.961 1 0 ? 38 A 1 +ATOM 592 C CB . ASP Axp A . ? -1.749 6.89 -16.691 1 0 ? 38 A 1 +ATOM 593 C CG . ASP Axp A . ? -2.712 7.115 -17.849 1 0 ? 38 A 1 +ATOM 594 O OD1 . ASP Axp A . ? -3.669 6.385 -17.951 1 0 ? 38 A 1 +ATOM 595 O OD2 . ASP Axp A . ? -2.572 8.105 -18.527 1 0 ? 38 A 1 +ATOM 596 H H . ASP Axp A . ? -3.516 7.571 -14.989 1 0 ? 38 A 1 +ATOM 597 H HA . ASP Axp A . ? -2.652 5.042 -16.088 1 0 ? 38 A 1 +ATOM 598 H 1HB . ASP Axp A . ? -1.417 7.853 -16.303 1 0 ? 38 A 1 +ATOM 599 H 2HB . ASP Axp A . ? -0.887 6.322 -17.041 1 0 ? 38 A 1 +ATOM 600 N N . ARG Axp A . ? -0.783 6.262 -13.722 1 0 ? 39 A 1 +ATOM 601 C CA . ARG Axp A . ? 0.233 5.876 -12.752 1 0 ? 39 A 1 +ATOM 602 C C . ARG Axp A . ? -0.167 4.61 -12.007 1 0 ? 39 A 1 +ATOM 603 O O . ARG Axp A . ? 0.606 3.657 -11.923 1 0 ? 39 A 1 +ATOM 604 C CB . ARG Axp A . ? 0.566 7.006 -11.789 1 0 ? 39 A 1 +ATOM 605 C CG . ARG Axp A . ? 1.373 8.144 -12.393 1 0 ? 39 A 1 +ATOM 606 C CD . ARG Axp A . ? 1.64 9.268 -11.459 1 0 ? 39 A 1 +ATOM 607 N NE . ARG Axp A . ? 2.357 10.386 -12.052 1 0 ? 39 A 1 +ATOM 608 C CZ . ARG Axp A . ? 3.691 10.429 -12.235 1 0 ? 39 A 1 +ATOM 609 N NH1 . ARG Axp A . ? 4.461 9.439 -11.84 1 0 ? 39 A 1 +ATOM 610 N NH2 . ARG Axp A . ? 4.21 11.505 -12.8 1 0 ? 39 A 1 +ATOM 611 H H . ARG Axp A . ? -1.242 7.157 -13.627 1 0 ? 39 A 1 +ATOM 612 H HA . ARG Axp A . ? 1.176 5.627 -13.241 1 0 ? 39 A 1 +ATOM 613 H 1HB . ARG Axp A . ? -0.381 7.395 -11.416 1 0 ? 39 A 1 +ATOM 614 H 2HB . ARG Axp A . ? 1.128 6.566 -10.965 1 0 ? 39 A 1 +ATOM 615 H 1HG . ARG Axp A . ? 2.333 7.75 -12.727 1 0 ? 39 A 1 +ATOM 616 H 2HG . ARG Axp A . ? 0.826 8.54 -13.249 1 0 ? 39 A 1 +ATOM 617 H 1HD . ARG Axp A . ? 0.691 9.651 -11.085 1 0 ? 39 A 1 +ATOM 618 H 2HD . ARG Axp A . ? 2.238 8.901 -10.626 1 0 ? 39 A 1 +ATOM 619 H HE . ARG Axp A . ? 2.002 11.265 -12.405 1 0 ? 39 A 1 +ATOM 620 H 1HH1 . ARG Axp A . ? 4.051 8.631 -11.393 1 0 ? 39 A 1 +ATOM 621 H 2HH1 . ARG Axp A . ? 5.459 9.49 -11.986 1 0 ? 39 A 1 +ATOM 622 H 1HH2 . ARG Axp A . ? 3.605 12.265 -13.081 1 0 ? 39 A 1 +ATOM 623 H 2HH2 . ARG Axp A . ? 5.206 11.563 -12.948 1 0 ? 39 A 1 +ATOM 624 N N . LEU Axp A . ? -1.38 4.605 -11.468 1 0 ? 40 A 1 +ATOM 625 C CA . LEU Axp A . ? -1.928 3.418 -10.82 1 0 ? 40 A 1 +ATOM 626 C C . LEU Axp A . ? -1.767 2.187 -11.701 1 0 ? 40 A 1 +ATOM 627 O O . LEU Axp A . ? -1.287 1.147 -11.248 1 0 ? 40 A 1 +ATOM 628 C CB . LEU Axp A . ? -3.406 3.636 -10.473 1 0 ? 40 A 1 +ATOM 629 C CG . LEU Axp A . ? -4.157 2.385 -10 1 0 ? 40 A 1 +ATOM 630 C CD1 . LEU Axp A . ? -3.491 1.816 -8.755 1 0 ? 40 A 1 +ATOM 631 C CD2 . LEU Axp A . ? -5.61 2.74 -9.719 1 0 ? 40 A 1 +ATOM 632 H H . LEU Axp A . ? -1.941 5.444 -11.507 1 0 ? 40 A 1 +ATOM 633 H HA . LEU Axp A . ? -1.386 3.181 -9.904 1 0 ? 40 A 1 +ATOM 634 H 1HB . LEU Axp A . ? -3.293 4.338 -9.649 1 0 ? 40 A 1 +ATOM 635 H 2HB . LEU Axp A . ? -3.945 4.118 -11.289 1 0 ? 40 A 1 +ATOM 636 H HG . LEU Axp A . ? -4.141 1.668 -10.821 1 0 ? 40 A 1 +ATOM 637 H 1HD1 . LEU Axp A . ? -4.031 0.928 -8.426 1 0 ? 40 A 1 +ATOM 638 H 2HD1 . LEU Axp A . ? -2.459 1.548 -8.984 1 0 ? 40 A 1 +ATOM 639 H 3HD1 . LEU Axp A . ? -3.504 2.562 -7.961 1 0 ? 40 A 1 +ATOM 640 H 1HD2 . LEU Axp A . ? -6.143 1.849 -9.384 1 0 ? 40 A 1 +ATOM 641 H 2HD2 . LEU Axp A . ? -5.655 3.504 -8.944 1 0 ? 40 A 1 +ATOM 642 H 3HD2 . LEU Axp A . ? -6.075 3.118 -10.63 1 0 ? 40 A 1 +ATOM 643 N N . LYS Axp A . ? -2.169 2.308 -12.961 1 0 ? 41 A 1 +ATOM 644 C CA . LYS Axp A . ? -2.249 1.158 -13.854 1 0 ? 41 A 1 +ATOM 645 C C . LYS Axp A . ? -0.88 0.793 -14.408 1 0 ? 41 A 1 +ATOM 646 O O . LYS Axp A . ? -0.736 -0.192 -15.131 1 0 ? 41 A 1 +ATOM 647 C CB . LYS Axp A . ? -3.221 1.436 -15.002 1 0 ? 41 A 1 +ATOM 648 C CG . LYS Axp A . ? -4.674 1.594 -14.571 1 0 ? 41 A 1 +ATOM 649 C CD . LYS Axp A . ? -5.569 1.924 -15.756 1 0 ? 41 A 1 +ATOM 650 C CE . LYS Axp A . ? -7.02 2.085 -15.327 1 0 ? 41 A 1 +ATOM 651 N NZ . LYS Axp A . ? -7.894 2.491 -16.46 1 0 ? 41 A 1 +ATOM 652 H H . LYS Axp A . ? -2.422 3.223 -13.309 1 0 ? 41 A 1 +ATOM 653 H HA . LYS Axp A . ? -2.584 0.269 -13.323 1 0 ? 41 A 1 +ATOM 654 H 1HB . LYS Axp A . ? -2.886 2.352 -15.489 1 0 ? 41 A 1 +ATOM 655 H 2HB . LYS Axp A . ? -3.139 0.603 -15.7 1 0 ? 41 A 1 +ATOM 656 H 1HG . LYS Axp A . ? -5.003 0.66 -14.115 1 0 ? 41 A 1 +ATOM 657 H 2HG . LYS Axp A . ? -4.732 2.397 -13.837 1 0 ? 41 A 1 +ATOM 658 H 1HD . LYS Axp A . ? -5.219 2.852 -16.209 1 0 ? 41 A 1 +ATOM 659 H 2HD . LYS Axp A . ? -5.494 1.115 -16.484 1 0 ? 41 A 1 +ATOM 660 H 1HE . LYS Axp A . ? -7.365 1.133 -14.925 1 0 ? 41 A 1 +ATOM 661 H 2HE . LYS Axp A . ? -7.063 2.844 -14.546 1 0 ? 41 A 1 +ATOM 662 H 1HZ . LYS Axp A . ? -8.846 2.587 -16.134 1 0 ? 41 A 1 +ATOM 663 H 2HZ . LYS Axp A . ? -7.575 3.374 -16.833 1 0 ? 41 A 1 +ATOM 664 H 3HZ . LYS Axp A . ? -7.856 1.787 -17.184 1 0 ? 41 A 1 +ATOM 665 N N . ARG Axp A . ? 0.125 1.593 -14.065 1 0 ? 42 A 1 +ATOM 666 C CA . ARG Axp A . ? 1.471 1.399 -14.586 1 0 ? 42 A 1 +ATOM 667 C C . ARG Axp A . ? 2.499 1.371 -13.461 1 0 ? 42 A 1 +ATOM 668 O O . ARG Axp A . ? 3.697 1.227 -13.707 1 0 ? 42 A 1 +ATOM 669 C CB . ARG Axp A . ? 1.83 2.431 -15.645 1 0 ? 42 A 1 +ATOM 670 C CG . ARG Axp A . ? 0.975 2.382 -16.902 1 0 ? 42 A 1 +ATOM 671 C CD . ARG Axp A . ? 1.175 1.166 -17.731 1 0 ? 42 A 1 +ATOM 672 N NE . ARG Axp A . ? 0.372 1.125 -18.943 1 0 ? 42 A 1 +ATOM 673 C CZ . ARG Axp A . ? -0.872 0.614 -19.02 1 0 ? 42 A 1 +ATOM 674 N NH1 . ARG Axp A . ? -1.446 0.068 -17.971 1 0 ? 42 A 1 +ATOM 675 N NH2 . ARG Axp A . ? -1.493 0.656 -20.185 1 0 ? 42 A 1 +ATOM 676 H H . ARG Axp A . ? -0.051 2.355 -13.424 1 0 ? 42 A 1 +ATOM 677 H HA . ARG Axp A . ? 1.572 0.431 -15.079 1 0 ? 42 A 1 +ATOM 678 H 1HB . ARG Axp A . ? 1.73 3.411 -15.181 1 0 ? 42 A 1 +ATOM 679 H 2HB . ARG Axp A . ? 2.872 2.261 -15.914 1 0 ? 42 A 1 +ATOM 680 H 1HG . ARG Axp A . ? -0.075 2.42 -16.609 1 0 ? 42 A 1 +ATOM 681 H 2HG . ARG Axp A . ? 1.213 3.252 -17.516 1 0 ? 42 A 1 +ATOM 682 H 1HD . ARG Axp A . ? 2.221 1.11 -18.031 1 0 ? 42 A 1 +ATOM 683 H 2HD . ARG Axp A . ? 0.919 0.288 -17.14 1 0 ? 42 A 1 +ATOM 684 H HE . ARG Axp A . ? 0.594 1.451 -19.875 1 0 ? 42 A 1 +ATOM 685 H 1HH1 . ARG Axp A . ? -0.951 0.028 -17.091 1 0 ? 42 A 1 +ATOM 686 H 2HH1 . ARG Axp A . ? -2.379 -0.309 -18.049 1 0 ? 42 A 1 +ATOM 687 H 1HH2 . ARG Axp A . ? -1.031 1.063 -20.987 1 0 ? 42 A 1 +ATOM 688 H 2HH2 . ARG Axp A . ? -2.426 0.279 -20.271 1 0 ? 42 A 1 +ATOM 689 N N . ARG Axp A . ? 2.023 1.511 -12.228 1 0 ? 43 A 1 +ATOM 690 C CA . ARG Axp A . ? 2.903 1.524 -11.064 1 0 ? 43 A 1 +ATOM 691 C C . ARG Axp A . ? 2.342 0.66 -9.943 1 0 ? 43 A 1 +ATOM 692 O O . ARG Axp A . ? 2.987 0.466 -8.913 1 0 ? 43 A 1 +ATOM 693 C CB . ARG Axp A . ? 3.201 2.935 -10.581 1 0 ? 43 A 1 +ATOM 694 C CG . ARG Axp A . ? 3.925 3.815 -11.588 1 0 ? 43 A 1 +ATOM 695 C CD . ARG Axp A . ? 5.339 3.435 -11.83 1 0 ? 43 A 1 +ATOM 696 N NE . ARG Axp A . ? 6.067 4.34 -12.705 1 0 ? 43 A 1 +ATOM 697 C CZ . ARG Axp A . ? 6.078 4.26 -14.05 1 0 ? 43 A 1 +ATOM 698 N NH1 . ARG Axp A . ? 5.438 3.299 -14.676 1 0 ? 43 A 1 +ATOM 699 N NH2 . ARG Axp A . ? 6.772 5.161 -14.723 1 0 ? 43 A 1 +ATOM 700 H H . ARG Axp A . ? 1.029 1.611 -12.094 1 0 ? 43 A 1 +ATOM 701 H HA . ARG Axp A . ? 3.875 1.087 -11.296 1 0 ? 43 A 1 +ATOM 702 H 1HB . ARG Axp A . ? 2.246 3.392 -10.325 1 0 ? 43 A 1 +ATOM 703 H 2HB . ARG Axp A . ? 3.812 2.842 -9.683 1 0 ? 43 A 1 +ATOM 704 H 1HG . ARG Axp A . ? 3.395 3.761 -12.541 1 0 ? 43 A 1 +ATOM 705 H 2HG . ARG Axp A . ? 3.91 4.843 -11.223 1 0 ? 43 A 1 +ATOM 706 H 1HD . ARG Axp A . ? 5.867 3.409 -10.877 1 0 ? 43 A 1 +ATOM 707 H 2HD . ARG Axp A . ? 5.367 2.446 -12.287 1 0 ? 43 A 1 +ATOM 708 H HE . ARG Axp A . ? 6.649 5.134 -12.471 1 0 ? 43 A 1 +ATOM 709 H 1HH1 . ARG Axp A . ? 4.926 2.607 -14.147 1 0 ? 43 A 1 +ATOM 710 H 2HH1 . ARG Axp A . ? 5.46 3.255 -15.685 1 0 ? 43 A 1 +ATOM 711 H 1HH2 . ARG Axp A . ? 7.274 5.884 -14.224 1 0 ? 43 A 1 +ATOM 712 H 2HH2 . ARG Axp A . ? 6.798 5.124 -15.731 1 0 ? 43 A 1 +ATOM 713 N N . ASN Axp A . ? 1.135 0.141 -10.147 1 0 ? 44 A 1 +ATOM 714 C CA . ASN Axp A . ? 0.47 -0.672 -9.137 1 0 ? 44 A 1 +ATOM 715 C C . ASN Axp A . ? 0.354 0.078 -7.817 1 0 ? 44 A 1 +ATOM 716 O O . ASN Axp A . ? 0.718 -0.443 -6.762 1 0 ? 44 A 1 +ATOM 717 C CB . ASN Axp A . ? 1.185 -1.994 -8.929 1 0 ? 44 A 1 +ATOM 718 C CG . ASN Axp A . ? 0.356 -3.025 -8.213 1 0 ? 44 A 1 +ATOM 719 O OD1 . ASN Axp A . ? -0.878 -3.011 -8.277 1 0 ? 44 A 1 +ATOM 720 N ND2 . ASN Axp A . ? 1.024 -3.868 -7.468 1 0 ? 44 A 1 +ATOM 721 H H . ASN Axp A . ? 0.668 0.316 -11.026 1 0 ? 44 A 1 +ATOM 722 H HA . ASN Axp A . ? -0.56 -0.895 -9.423 1 0 ? 44 A 1 +ATOM 723 H 1HB . ASN Axp A . ? 1.723 -2.474 -9.748 1 0 ? 44 A 1 +ATOM 724 H 2HB . ASN Axp A . ? 1.901 -1.569 -8.225 1 0 ? 44 A 1 +ATOM 725 H 1HD2 . ASN Axp A . ? 0.537 -4.582 -6.963 1 0 ? 44 A 1 +ATOM 726 H 2HD2 . ASN Axp A . ? 2.019 -3.799 -7.403 1 0 ? 44 A 1 +ATOM 727 N N . ILE Axp A . ? -0.156 1.304 -7.878 1 0 ? 45 A 1 +ATOM 728 C CA . ILE Axp A . ? -0.241 2.16 -6.702 1 0 ? 45 A 1 +ATOM 729 C C . ILE Axp A . ? -1.291 1.648 -5.723 1 0 ? 45 A 1 +ATOM 730 O O . ILE Axp A . ? -2.363 1.195 -6.128 1 0 ? 45 A 1 +ATOM 731 C CB . ILE Axp A . ? -0.573 3.614 -7.084 1 0 ? 45 A 1 +ATOM 732 C CG1 . ILE Axp A . ? 0.487 4.169 -8.04 1 0 ? 45 A 1 +ATOM 733 C CG2 . ILE Axp A . ? -0.678 4.48 -5.839 1 0 ? 45 A 1 +ATOM 734 C CD1 . ILE Axp A . ? 1.874 4.235 -7.442 1 0 ? 45 A 1 +ATOM 735 H H . ILE Axp A . ? -0.493 1.65 -8.766 1 0 ? 45 A 1 +ATOM 736 H HA . ILE Axp A . ? 0.692 2.154 -6.138 1 0 ? 45 A 1 +ATOM 737 H HB . ILE Axp A . ? -1.52 3.632 -7.621 1 0 ? 45 A 1 +ATOM 738 H 1HG1 . ILE Axp A . ? 0.5 3.526 -8.919 1 0 ? 45 A 1 +ATOM 739 H 2HG1 . ILE Axp A . ? 0.168 5.171 -8.329 1 0 ? 45 A 1 +ATOM 740 H 1HG2 . ILE Axp A . ? -0.912 5.505 -6.127 1 0 ? 45 A 1 +ATOM 741 H 2HG2 . ILE Axp A . ? -1.467 4.096 -5.194 1 0 ? 45 A 1 +ATOM 742 H 3HG2 . ILE Axp A . ? 0.271 4.463 -5.302 1 0 ? 45 A 1 +ATOM 743 H 1HD1 . ILE Axp A . ? 2.569 4.639 -8.178 1 0 ? 45 A 1 +ATOM 744 H 2HD1 . ILE Axp A . ? 1.862 4.88 -6.563 1 0 ? 45 A 1 +ATOM 745 H 3HD1 . ILE Axp A . ? 2.194 3.235 -7.154 1 0 ? 45 A 1 +ATOM 746 N N . ASP Axp A . ? -0.975 1.719 -4.434 1 0 ? 46 A 1 +ATOM 747 C CA . ASP Axp A . ? -1.865 1.206 -3.399 1 0 ? 46 A 1 +ATOM 748 C C . ASP Axp A . ? -2.878 2.26 -2.971 1 0 ? 46 A 1 +ATOM 749 O O . ASP Axp A . ? -4.059 1.964 -2.798 1 0 ? 46 A 1 +ATOM 750 C CB . ASP Axp A . ? -1.06 0.728 -2.188 1 0 ? 46 A 1 +ATOM 751 C CG . ASP Axp A . ? -0.084 -0.402 -2.488 1 0 ? 46 A 1 +ATOM 752 O OD1 . ASP Axp A . ? -0.51 -1.405 -3.011 1 0 ? 46 A 1 +ATOM 753 O OD2 . ASP Axp A . ? 1.096 -0.196 -2.337 1 0 ? 46 A 1 +ATOM 754 H H . ASP Axp A . ? -0.099 2.142 -4.166 1 0 ? 46 A 1 +ATOM 755 H HA . ASP Axp A . ? -2.465 0.376 -3.769 1 0 ? 46 A 1 +ATOM 756 H 1HB . ASP Axp A . ? -0.536 1.531 -1.67 1 0 ? 46 A 1 +ATOM 757 H 2HB . ASP Axp A . ? -1.867 0.353 -1.558 1 0 ? 46 A 1 +ATOM 758 N N . MET Axp A . ? -2.408 3.491 -2.802 1 0 ? 47 A 1 +ATOM 759 C CA . MET Axp A . ? -3.257 4.578 -2.326 1 0 ? 47 A 1 +ATOM 760 C C . MET Axp A . ? -3.342 5.7 -3.354 1 0 ? 47 A 1 +ATOM 761 O O . MET Axp A . ? -2.325 6.271 -3.746 1 0 ? 47 A 1 +ATOM 762 C CB . MET Axp A . ? -2.731 5.117 -0.997 1 0 ? 47 A 1 +ATOM 763 C CG . MET Axp A . ? -2.915 4.172 0.182 1 0 ? 47 A 1 +ATOM 764 S SD . MET Axp A . ? -2.045 4.729 1.661 1 0 ? 47 A 1 +ATOM 765 C CE . MET Axp A . ? -0.379 4.181 1.299 1 0 ? 47 A 1 +ATOM 766 H H . MET Axp A . ? -1.438 3.681 -3.007 1 0 ? 47 A 1 +ATOM 767 H HA . MET Axp A . ? -4.287 4.244 -2.192 1 0 ? 47 A 1 +ATOM 768 H 1HB . MET Axp A . ? -1.671 5.323 -1.136 1 0 ? 47 A 1 +ATOM 769 H 2HB . MET Axp A . ? -3.261 6.05 -0.801 1 0 ? 47 A 1 +ATOM 770 H 1HG . MET Axp A . ? -3.981 4.103 0.399 1 0 ? 47 A 1 +ATOM 771 H 2HG . MET Axp A . ? -2.538 3.192 -0.107 1 0 ? 47 A 1 +ATOM 772 H 1HE . MET Axp A . ? 0.281 4.453 2.123 1 0 ? 47 A 1 +ATOM 773 H 2HE . MET Axp A . ? -0.372 3.098 1.17 1 0 ? 47 A 1 +ATOM 774 H 3HE . MET Axp A . ? -0.03 4.658 0.383 1 0 ? 47 A 1 +ATOM 775 N N . ILE Axp A . ? -4.559 6.013 -3.781 1 0 ? 48 A 1 +ATOM 776 C CA . ILE Axp A . ? -4.787 7.129 -4.691 1 0 ? 48 A 1 +ATOM 777 C C . ILE Axp A . ? -5.451 8.299 -3.973 1 0 ? 48 A 1 +ATOM 778 O O . ILE Axp A . ? -6.615 8.218 -3.578 1 0 ? 48 A 1 +ATOM 779 C CB . ILE Axp A . ? -5.659 6.711 -5.889 1 0 ? 48 A 1 +ATOM 780 C CG1 . ILE Axp A . ? -5.008 5.549 -6.644 1 0 ? 48 A 1 +ATOM 781 C CG2 . ILE Axp A . ? -5.888 7.892 -6.818 1 0 ? 48 A 1 +ATOM 782 C CD1 . ILE Axp A . ? -3.643 5.876 -7.206 1 0 ? 48 A 1 +ATOM 783 H H . ILE Axp A . ? -5.347 5.464 -3.469 1 0 ? 48 A 1 +ATOM 784 H HA . ILE Axp A . ? -3.846 7.532 -5.069 1 0 ? 48 A 1 +ATOM 785 H HB . ILE Axp A . ? -6.618 6.347 -5.52 1 0 ? 48 A 1 +ATOM 786 H 1HG1 . ILE Axp A . ? -4.924 4.716 -5.948 1 0 ? 48 A 1 +ATOM 787 H 2HG1 . ILE Axp A . ? -5.679 5.275 -7.458 1 0 ? 48 A 1 +ATOM 788 H 1HG2 . ILE Axp A . ? -6.506 7.579 -7.66 1 0 ? 48 A 1 +ATOM 789 H 2HG2 . ILE Axp A . ? -6.393 8.69 -6.275 1 0 ? 48 A 1 +ATOM 790 H 3HG2 . ILE Axp A . ? -4.93 8.256 -7.188 1 0 ? 48 A 1 +ATOM 791 H 1HD1 . ILE Axp A . ? -3.245 5.005 -7.727 1 0 ? 48 A 1 +ATOM 792 H 2HD1 . ILE Axp A . ? -3.725 6.709 -7.904 1 0 ? 48 A 1 +ATOM 793 H 3HD1 . ILE Axp A . ? -2.97 6.149 -6.394 1 0 ? 48 A 1 +ATOM 794 N N . ILE Axp A . ? -4.704 9.385 -3.808 1 0 ? 49 A 1 +ATOM 795 C CA . ILE Axp A . ? -5.197 10.547 -3.08 1 0 ? 49 A 1 +ATOM 796 C C . ILE Axp A . ? -5.409 11.733 -4.013 1 0 ? 49 A 1 +ATOM 797 O O . ILE Axp A . ? -4.494 12.142 -4.73 1 0 ? 49 A 1 +ATOM 798 C CB . ILE Axp A . ? -4.231 10.958 -1.953 1 0 ? 49 A 1 +ATOM 799 C CG1 . ILE Axp A . ? -4.016 9.792 -0.984 1 0 ? 49 A 1 +ATOM 800 C CG2 . ILE Axp A . ? -4.763 12.176 -1.215 1 0 ? 49 A 1 +ATOM 801 C CD1 . ILE Axp A . ? -2.924 10.038 0.033 1 0 ? 49 A 1 +ATOM 802 H H . ILE Axp A . ? -3.774 9.405 -4.197 1 0 ? 49 A 1 +ATOM 803 H HA . ILE Axp A . ? -6.176 10.357 -2.642 1 0 ? 49 A 1 +ATOM 804 H HB . ILE Axp A . ? -3.259 11.19 -2.385 1 0 ? 49 A 1 +ATOM 805 H 1HG1 . ILE Axp A . ? -4.96 9.619 -0.469 1 0 ? 49 A 1 +ATOM 806 H 2HG1 . ILE Axp A . ? -3.764 8.916 -1.582 1 0 ? 49 A 1 +ATOM 807 H 1HG2 . ILE Axp A . ? -4.069 12.453 -0.421 1 0 ? 49 A 1 +ATOM 808 H 2HG2 . ILE Axp A . ? -4.867 13.007 -1.911 1 0 ? 49 A 1 +ATOM 809 H 3HG2 . ILE Axp A . ? -5.736 11.944 -0.781 1 0 ? 49 A 1 +ATOM 810 H 1HD1 . ILE Axp A . ? -2.83 9.168 0.684 1 0 ? 49 A 1 +ATOM 811 H 2HD1 . ILE Axp A . ? -1.978 10.21 -0.481 1 0 ? 49 A 1 +ATOM 812 H 3HD1 . ILE Axp A . ? -3.175 10.912 0.633 1 0 ? 49 A 1 +ATOM 813 N N . VAL Axp A . ? -6.619 12.28 -3.999 1 0 ? 50 A 1 +ATOM 814 C CA . VAL Axp A . ? -6.951 13.426 -4.839 1 0 ? 50 A 1 +ATOM 815 C C . VAL Axp A . ? -7.564 14.552 -4.017 1 0 ? 50 A 1 +ATOM 816 O O . VAL Axp A . ? -8.472 14.328 -3.216 1 0 ? 50 A 1 +ATOM 817 C CB . VAL Axp A . ? -7.926 13.038 -5.966 1 0 ? 50 A 1 +ATOM 818 C CG1 . VAL Axp A . ? -9.156 12.351 -5.393 1 0 ? 50 A 1 +ATOM 819 C CG2 . VAL Axp A . ? -8.328 14.265 -6.769 1 0 ? 50 A 1 +ATOM 820 H H . VAL Axp A . ? -7.327 11.895 -3.388 1 0 ? 50 A 1 +ATOM 821 H HA . VAL Axp A . ? -6.059 13.861 -5.288 1 0 ? 50 A 1 +ATOM 822 H HB . VAL Axp A . ? -7.42 12.361 -6.655 1 0 ? 50 A 1 +ATOM 823 H 1HG1 . VAL Axp A . ? -9.835 12.083 -6.204 1 0 ? 50 A 1 +ATOM 824 H 2HG1 . VAL Axp A . ? -8.855 11.449 -4.861 1 0 ? 50 A 1 +ATOM 825 H 3HG1 . VAL Axp A . ? -9.664 13.027 -4.706 1 0 ? 50 A 1 +ATOM 826 H 1HG2 . VAL Axp A . ? -9.017 13.973 -7.562 1 0 ? 50 A 1 +ATOM 827 H 2HG2 . VAL Axp A . ? -8.816 14.985 -6.112 1 0 ? 50 A 1 +ATOM 828 H 3HG2 . VAL Axp A . ? -7.441 14.719 -7.21 1 0 ? 50 A 1 +ATOM 829 N N . LYS Axp A . ? -7.062 15.767 -4.22 1 0 ? 51 A 1 +ATOM 830 C CA . LYS Axp A . ? -7.655 16.951 -3.615 1 0 ? 51 A 1 +ATOM 831 C C . LYS Axp A . ? -8.311 17.839 -4.665 1 0 ? 51 A 1 +ATOM 832 O O . LYS Axp A . ? -7.631 18.458 -5.482 1 0 ? 51 A 1 +ATOM 833 C CB . LYS Axp A . ? -6.6 17.743 -2.842 1 0 ? 51 A 1 +ATOM 834 C CG . LYS Axp A . ? -7.169 18.764 -1.865 1 0 ? 51 A 1 +ATOM 835 C CD . LYS Axp A . ? -7.305 20.134 -2.512 1 0 ? 51 A 1 +ATOM 836 C CE . LYS Axp A . ? -7.84 21.162 -1.527 1 0 ? 51 A 1 +ATOM 837 N NZ . LYS Axp A . ? -8.063 22.485 -2.17 1 0 ? 51 A 1 +ATOM 838 H H . LYS Axp A . ? -6.247 15.87 -4.81 1 0 ? 51 A 1 +ATOM 839 H HA . LYS Axp A . ? -8.444 16.657 -2.922 1 0 ? 51 A 1 +ATOM 840 H 1HB . LYS Axp A . ? -5.993 17.019 -2.297 1 0 ? 51 A 1 +ATOM 841 H 2HB . LYS Axp A . ? -5.98 18.254 -3.579 1 0 ? 51 A 1 +ATOM 842 H 1HG . LYS Axp A . ? -8.149 18.418 -1.535 1 0 ? 51 A 1 +ATOM 843 H 2HG . LYS Axp A . ? -6.501 18.832 -1.007 1 0 ? 51 A 1 +ATOM 844 H 1HD . LYS Axp A . ? -6.323 20.448 -2.869 1 0 ? 51 A 1 +ATOM 845 H 2HD . LYS Axp A . ? -7.988 20.052 -3.358 1 0 ? 51 A 1 +ATOM 846 H 1HE . LYS Axp A . ? -8.782 20.791 -1.124 1 0 ? 51 A 1 +ATOM 847 H 2HE . LYS Axp A . ? -7.117 21.269 -0.718 1 0 ? 51 A 1 +ATOM 848 H 1HZ . LYS Axp A . ? -8.417 23.137 -1.484 1 0 ? 51 A 1 +ATOM 849 H 2HZ . LYS Axp A . ? -7.19 22.831 -2.543 1 0 ? 51 A 1 +ATOM 850 H 3HZ . LYS Axp A . ? -8.734 22.387 -2.918 1 0 ? 51 A 1 +ATOM 851 N N . THR Axp A . ? -9.639 17.891 -4.641 1 0 ? 52 A 1 +ATOM 852 C CA . THR Axp A . ? -10.395 18.613 -5.658 1 0 ? 52 A 1 +ATOM 853 C C . THR Axp A . ? -11.836 18.843 -5.213 1 0 ? 52 A 1 +ATOM 854 O O . THR Axp A . ? -12.339 18.155 -4.326 1 0 ? 52 A 1 +ATOM 855 C CB . THR Axp A . ? -10.396 17.861 -7.001 1 0 ? 52 A 1 +ATOM 856 O OG1 . THR Axp A . ? -11.025 18.67 -8.005 1 0 ? 52 A 1 +ATOM 857 C CG2 . THR Axp A . ? -11.147 16.543 -6.875 1 0 ? 52 A 1 +ATOM 858 H H . THR Axp A . ? -10.137 17.419 -3.9 1 0 ? 52 A 1 +ATOM 859 H HA . THR Axp A . ? -9.99 19.611 -5.819 1 0 ? 52 A 1 +ATOM 860 H HB . THR Axp A . ? -9.366 17.664 -7.299 1 0 ? 52 A 1 +ATOM 861 H HG1 . THR Axp A . ? -10.431 18.769 -8.753 1 0 ? 52 A 1 +ATOM 862 H 1HG2 . THR Axp A . ? -11.136 16.027 -7.834 1 0 ? 52 A 1 +ATOM 863 H 2HG2 . THR Axp A . ? -10.664 15.922 -6.12 1 0 ? 52 A 1 +ATOM 864 H 3HG2 . THR Axp A . ? -12.177 16.74 -6.579 1 0 ? 52 A 1 +ATOM 865 N N . GLU Axp A . ? -12.491 19.816 -5.835 1 0 ? 53 A 1 +ATOM 866 C CA . GLU Axp A . ? -13.919 20.03 -5.628 1 0 ? 53 A 1 +ATOM 867 C C . GLU Axp A . ? -14.736 19.439 -6.769 1 0 ? 53 A 1 +ATOM 868 O O . GLU Axp A . ? -15.961 19.351 -6.687 1 0 ? 53 A 1 +ATOM 869 C CB . GLU Axp A . ? -14.223 21.523 -5.484 1 0 ? 53 A 1 +ATOM 870 C CG . GLU Axp A . ? -13.432 22.223 -4.388 1 0 ? 53 A 1 +ATOM 871 C CD . GLU Axp A . ? -13.646 21.562 -3.054 1 0 ? 53 A 1 +ATOM 872 O OE1 . GLU Axp A . ? -14.776 21.436 -2.65 1 0 ? 53 A 1 +ATOM 873 O OE2 . GLU Axp A . ? -12.69 21.082 -2.491 1 0 ? 53 A 1 +ATOM 874 H H . GLU Axp A . ? -11.99 20.423 -6.465 1 0 ? 53 A 1 +ATOM 875 H HA . GLU Axp A . ? -14.272 19.514 -4.734 1 0 ? 53 A 1 +ATOM 876 H 1HB . GLU Axp A . ? -13.998 21.987 -6.445 1 0 ? 53 A 1 +ATOM 877 H 2HB . GLU Axp A . ? -15.289 21.614 -5.277 1 0 ? 53 A 1 +ATOM 878 H 1HG . GLU Axp A . ? -12.364 22.284 -4.595 1 0 ? 53 A 1 +ATOM 879 H 2HG . GLU Axp A . ? -13.855 23.226 -4.367 1 0 ? 53 A 1 +ATOM 880 N N . ASP Axp A . ? -14.051 19.032 -7.832 1 0 ? 54 A 1 +ATOM 881 C CA . ASP Axp A . ? -14.716 18.605 -9.057 1 0 ? 54 A 1 +ATOM 882 C C . ASP Axp A . ? -15.343 17.225 -8.889 1 0 ? 54 A 1 +ATOM 883 O O . ASP Axp A . ? -14.639 16.222 -8.769 1 0 ? 54 A 1 +ATOM 884 C CB . ASP Axp A . ? -13.731 18.596 -10.228 1 0 ? 54 A 1 +ATOM 885 C CG . ASP Axp A . ? -14.375 18.372 -11.59 1 0 ? 54 A 1 +ATOM 886 O OD1 . ASP Axp A . ? -15.185 17.482 -11.703 1 0 ? 54 A 1 +ATOM 887 O OD2 . ASP Axp A . ? -14.172 19.183 -12.461 1 0 ? 54 A 1 +ATOM 888 H H . ASP Axp A . ? -13.041 19.022 -7.793 1 0 ? 54 A 1 +ATOM 889 H HA . ASP Axp A . ? -15.551 19.261 -9.306 1 0 ? 54 A 1 +ATOM 890 H 1HB . ASP Axp A . ? -13.097 19.482 -10.269 1 0 ? 54 A 1 +ATOM 891 H 2HB . ASP Axp A . ? -13.127 17.727 -9.964 1 0 ? 54 A 1 +ATOM 892 N N . LYS Axp A . ? -16.67 17.182 -8.878 1 0 ? 55 A 1 +ATOM 893 C CA . LYS Axp A . ? -17.395 15.939 -8.638 1 0 ? 55 A 1 +ATOM 894 C C . LYS Axp A . ? -17.169 14.943 -9.768 1 0 ? 55 A 1 +ATOM 895 O O . LYS Axp A . ? -17.077 13.736 -9.537 1 0 ? 55 A 1 +ATOM 896 C CB . LYS Axp A . ? -18.89 16.216 -8.472 1 0 ? 55 A 1 +ATOM 897 C CG . LYS Axp A . ? -19.256 16.95 -7.189 1 0 ? 55 A 1 +ATOM 898 C CD . LYS Axp A . ? -20.749 17.233 -7.12 1 0 ? 55 A 1 +ATOM 899 C CE . LYS Axp A . ? -21.108 18.011 -5.863 1 0 ? 55 A 1 +ATOM 900 N NZ . LYS Axp A . ? -22.554 18.36 -5.818 1 0 ? 55 A 1 +ATOM 901 H H . LYS Axp A . ? -17.192 18.031 -9.042 1 0 ? 55 A 1 +ATOM 902 H HA . LYS Axp A . ? -17.029 15.433 -7.743 1 0 ? 55 A 1 +ATOM 903 H 1HB . LYS Axp A . ? -19.203 16.81 -9.332 1 0 ? 55 A 1 +ATOM 904 H 2HB . LYS Axp A . ? -19.398 15.251 -8.495 1 0 ? 55 A 1 +ATOM 905 H 1HG . LYS Axp A . ? -18.963 16.331 -6.341 1 0 ? 55 A 1 +ATOM 906 H 2HG . LYS Axp A . ? -18.706 17.89 -7.16 1 0 ? 55 A 1 +ATOM 907 H 1HD . LYS Axp A . ? -21.035 17.811 -8 1 0 ? 55 A 1 +ATOM 908 H 2HD . LYS Axp A . ? -21.283 16.283 -7.122 1 0 ? 55 A 1 +ATOM 909 H 1HE . LYS Axp A . ? -20.856 17.399 -4.998 1 0 ? 55 A 1 +ATOM 910 H 2HE . LYS Axp A . ? -20.514 18.925 -5.846 1 0 ? 55 A 1 +ATOM 911 H 1HZ . LYS Axp A . ? -22.75 18.875 -4.971 1 0 ? 55 A 1 +ATOM 912 H 2HZ . LYS Axp A . ? -22.789 18.929 -6.619 1 0 ? 55 A 1 +ATOM 913 H 3HZ . LYS Axp A . ? -23.105 17.514 -5.833 1 0 ? 55 A 1 +ATOM 914 N N . GLU Axp A . ? -17.08 15.453 -10.991 1 0 ? 56 A 1 +ATOM 915 C CA . GLU Axp A . ? -16.89 14.607 -12.163 1 0 ? 56 A 1 +ATOM 916 C C . GLU Axp A . ? -15.532 13.918 -12.131 1 0 ? 56 A 1 +ATOM 917 O O . GLU Axp A . ? -15.426 12.719 -12.388 1 0 ? 56 A 1 +ATOM 918 C CB . GLU Axp A . ? -17.032 15.428 -13.446 1 0 ? 56 A 1 +ATOM 919 C CG . GLU Axp A . ? -16.915 14.616 -14.729 1 0 ? 56 A 1 +ATOM 920 C CD . GLU Axp A . ? -17.098 15.483 -15.943 1 0 ? 56 A 1 +ATOM 921 O OE1 . GLU Axp A . ? -17.316 16.66 -15.782 1 0 ? 56 A 1 +ATOM 922 O OE2 . GLU Axp A . ? -16.911 14.993 -17.032 1 0 ? 56 A 1 +ATOM 923 H H . GLU Axp A . ? -17.146 16.452 -11.112 1 0 ? 56 A 1 +ATOM 924 H HA . GLU Axp A . ? -17.616 13.793 -12.185 1 0 ? 56 A 1 +ATOM 925 H 1HB . GLU Axp A . ? -18.01 15.908 -13.41 1 0 ? 56 A 1 +ATOM 926 H 2HB . GLU Axp A . ? -16.252 16.189 -13.426 1 0 ? 56 A 1 +ATOM 927 H 1HG . GLU Axp A . ? -15.975 14.07 -14.812 1 0 ? 56 A 1 +ATOM 928 H 2HG . GLU Axp A . ? -17.74 13.908 -14.66 1 0 ? 56 A 1 +ATOM 929 N N . SER Axp A . ? -14.493 14.683 -11.81 1 0 ? 57 A 1 +ATOM 930 C CA . SER Axp A . ? -13.148 14.137 -11.681 1 0 ? 57 A 1 +ATOM 931 C C . SER Axp A . ? -13.073 13.122 -10.545 1 0 ? 57 A 1 +ATOM 932 O O . SER Axp A . ? -12.386 12.106 -10.653 1 0 ? 57 A 1 +ATOM 933 C CB . SER Axp A . ? -12.15 15.256 -11.458 1 0 ? 57 A 1 +ATOM 934 O OG . SER Axp A . ? -12.073 16.119 -12.559 1 0 ? 57 A 1 +ATOM 935 H H . SER Axp A . ? -14.64 15.671 -11.65 1 0 ? 57 A 1 +ATOM 936 H HA . SER Axp A . ? -12.859 13.58 -12.572 1 0 ? 57 A 1 +ATOM 937 H 1HB . SER Axp A . ? -12.455 15.825 -10.581 1 0 ? 57 A 1 +ATOM 938 H 2HB . SER Axp A . ? -11.168 14.818 -11.282 1 0 ? 57 A 1 +ATOM 939 H HG . SER Axp A . ? -11.436 16.814 -12.376 1 0 ? 57 A 1 +ATOM 940 N N . ILE Axp A . ? -13.782 13.407 -9.46 1 0 ? 58 A 1 +ATOM 941 C CA . ILE Axp A . ? -13.867 12.48 -8.337 1 0 ? 58 A 1 +ATOM 942 C C . ILE Axp A . ? -14.49 11.155 -8.763 1 0 ? 58 A 1 +ATOM 943 O O . ILE Axp A . ? -13.987 10.084 -8.42 1 0 ? 58 A 1 +ATOM 944 C CB . ILE Axp A . ? -14.686 13.072 -7.175 1 0 ? 58 A 1 +ATOM 945 C CG1 . ILE Axp A . ? -13.908 14.202 -6.495 1 0 ? 58 A 1 +ATOM 946 C CG2 . ILE Axp A . ? -15.044 11.988 -6.17 1 0 ? 58 A 1 +ATOM 947 C CD1 . ILE Axp A . ? -14.743 15.034 -5.549 1 0 ? 58 A 1 +ATOM 948 H H . ILE Axp A . ? -14.276 14.285 -9.408 1 0 ? 58 A 1 +ATOM 949 H HA . ILE Axp A . ? -12.877 12.216 -7.964 1 0 ? 58 A 1 +ATOM 950 H HB . ILE Axp A . ? -15.598 13.514 -7.573 1 0 ? 58 A 1 +ATOM 951 H 1HG1 . ILE Axp A . ? -13.085 13.745 -5.947 1 0 ? 58 A 1 +ATOM 952 H 2HG1 . ILE Axp A . ? -13.508 14.84 -7.283 1 0 ? 58 A 1 +ATOM 953 H 1HG2 . ILE Axp A . ? -15.622 12.423 -5.355 1 0 ? 58 A 1 +ATOM 954 H 2HG2 . ILE Axp A . ? -15.635 11.217 -6.662 1 0 ? 58 A 1 +ATOM 955 H 3HG2 . ILE Axp A . ? -14.131 11.545 -5.771 1 0 ? 58 A 1 +ATOM 956 H 1HD1 . ILE Axp A . ? -14.123 15.814 -5.106 1 0 ? 58 A 1 +ATOM 957 H 2HD1 . ILE Axp A . ? -15.567 15.493 -6.096 1 0 ? 58 A 1 +ATOM 958 H 3HD1 . ILE Axp A . ? -15.142 14.399 -4.759 1 0 ? 58 A 1 +ATOM 959 N N . SER Axp A . ? -15.585 11.235 -9.511 1 0 ? 59 A 1 +ATOM 960 C CA . SER Axp A . ? -16.265 10.044 -10.002 1 0 ? 59 A 1 +ATOM 961 C C . SER Axp A . ? -15.366 9.236 -10.928 1 0 ? 59 A 1 +ATOM 962 O O . SER Axp A . ? -15.331 8.008 -10.86 1 0 ? 59 A 1 +ATOM 963 C CB . SER Axp A . ? -17.546 10.433 -10.715 1 0 ? 59 A 1 +ATOM 964 O OG . SER Axp A . ? -18.502 10.954 -9.834 1 0 ? 59 A 1 +ATOM 965 H H . SER Axp A . ? -15.954 12.147 -9.744 1 0 ? 59 A 1 +ATOM 966 H HA . SER Axp A . ? -16.511 9.362 -9.186 1 0 ? 59 A 1 +ATOM 967 H 1HB . SER Axp A . ? -17.31 11.186 -11.467 1 0 ? 59 A 1 +ATOM 968 H 2HB . SER Axp A . ? -17.956 9.55 -11.202 1 0 ? 59 A 1 +ATOM 969 H HG . SER Axp A . ? -18.799 10.261 -9.238 1 0 ? 59 A 1 +ATOM 970 N N . GLU Axp A . ? -14.639 9.935 -11.794 1 0 ? 60 A 1 +ATOM 971 C CA . GLU Axp A . ? -13.737 9.285 -12.738 1 0 ? 60 A 1 +ATOM 972 C C . GLU Axp A . ? -12.658 8.494 -12.011 1 0 ? 60 A 1 +ATOM 973 O O . GLU Axp A . ? -12.411 7.33 -12.323 1 0 ? 60 A 1 +ATOM 974 C CB . GLU Axp A . ? -13.097 10.318 -13.667 1 0 ? 60 A 1 +ATOM 975 C CG . GLU Axp A . ? -12.029 9.754 -14.594 1 0 ? 60 A 1 +ATOM 976 C CD . GLU Axp A . ? -12.626 8.817 -15.608 1 0 ? 60 A 1 +ATOM 977 O OE1 . GLU Axp A . ? -13.827 8.788 -15.726 1 0 ? 60 A 1 +ATOM 978 O OE2 . GLU Axp A . ? -11.879 8.215 -16.342 1 0 ? 60 A 1 +ATOM 979 H H . GLU Axp A . ? -14.714 10.943 -11.8 1 0 ? 60 A 1 +ATOM 980 H HA . GLU Axp A . ? -14.263 8.548 -13.345 1 0 ? 60 A 1 +ATOM 981 H 1HB . GLU Axp A . ? -13.9 10.753 -14.262 1 0 ? 60 A 1 +ATOM 982 H 2HB . GLU Axp A . ? -12.656 11.087 -13.033 1 0 ? 60 A 1 +ATOM 983 H 1HG . GLU Axp A . ? -11.45 10.521 -15.106 1 0 ? 60 A 1 +ATOM 984 H 2HG . GLU Axp A . ? -11.377 9.195 -13.924 1 0 ? 60 A 1 +ATOM 985 N N . ILE Axp A . ? -12.015 9.136 -11.04 1 0 ? 61 A 1 +ATOM 986 C CA . ILE Axp A . ? -10.922 8.512 -10.303 1 0 ? 61 A 1 +ATOM 987 C C . ILE Axp A . ? -11.412 7.318 -9.492 1 0 ? 61 A 1 +ATOM 988 O O . ILE Axp A . ? -10.832 6.236 -9.55 1 0 ? 61 A 1 +ATOM 989 C CB . ILE Axp A . ? -10.234 9.514 -9.358 1 0 ? 61 A 1 +ATOM 990 C CG1 . ILE Axp A . ? -9.498 10.588 -10.164 1 0 ? 61 A 1 +ATOM 991 C CG2 . ILE Axp A . ? -9.274 8.793 -8.426 1 0 ? 61 A 1 +ATOM 992 C CD1 . ILE Axp A . ? -9.046 11.769 -9.336 1 0 ? 61 A 1 +ATOM 993 H H . ILE Axp A . ? -12.29 10.077 -10.806 1 0 ? 61 A 1 +ATOM 994 H HA . ILE Axp A . ? -10.17 8.099 -10.978 1 0 ? 61 A 1 +ATOM 995 H HB . ILE Axp A . ? -10.994 10.028 -8.771 1 0 ? 61 A 1 +ATOM 996 H 1HG1 . ILE Axp A . ? -8.632 10.113 -10.623 1 0 ? 61 A 1 +ATOM 997 H 2HG1 . ILE Axp A . ? -10.179 10.931 -10.944 1 0 ? 61 A 1 +ATOM 998 H 1HG2 . ILE Axp A . ? -8.796 9.516 -7.765 1 0 ? 61 A 1 +ATOM 999 H 2HG2 . ILE Axp A . ? -9.823 8.065 -7.829 1 0 ? 61 A 1 +ATOM 1000 H 3HG2 . ILE Axp A . ? -8.512 8.279 -9.013 1 0 ? 61 A 1 +ATOM 1001 H 1HD1 . ILE Axp A . ? -8.533 12.488 -9.976 1 0 ? 61 A 1 +ATOM 1002 H 2HD1 . ILE Axp A . ? -9.912 12.247 -8.877 1 0 ? 61 A 1 +ATOM 1003 H 3HD1 . ILE Axp A . ? -8.365 11.429 -8.557 1 0 ? 61 A 1 +ATOM 1004 N N . ILE Axp A . ? -12.485 7.526 -8.736 1 0 ? 62 A 1 +ATOM 1005 C CA . ILE Axp A . ? -13.046 6.474 -7.897 1 0 ? 62 A 1 +ATOM 1006 C C . ILE Axp A . ? -13.393 5.241 -8.721 1 0 ? 62 A 1 +ATOM 1007 O O . ILE Axp A . ? -13.087 4.114 -8.328 1 0 ? 62 A 1 +ATOM 1008 C CB . ILE Axp A . ? -14.305 6.954 -7.153 1 0 ? 62 A 1 +ATOM 1009 C CG1 . ILE Axp A . ? -13.931 7.975 -6.075 1 0 ? 62 A 1 +ATOM 1010 C CG2 . ILE Axp A . ? -15.043 5.774 -6.539 1 0 ? 62 A 1 +ATOM 1011 C CD1 . ILE Axp A . ? -15.121 8.661 -5.444 1 0 ? 62 A 1 +ATOM 1012 H H . ILE Axp A . ? -12.923 8.436 -8.74 1 0 ? 62 A 1 +ATOM 1013 H HA . ILE Axp A . ? -12.319 6.124 -7.163 1 0 ? 62 A 1 +ATOM 1014 H HB . ILE Axp A . ? -14.959 7.467 -7.857 1 0 ? 62 A 1 +ATOM 1015 H 1HG1 . ILE Axp A . ? -13.367 7.445 -5.307 1 0 ? 62 A 1 +ATOM 1016 H 2HG1 . ILE Axp A . ? -13.289 8.721 -6.544 1 0 ? 62 A 1 +ATOM 1017 H 1HG2 . ILE Axp A . ? -15.93 6.132 -6.017 1 0 ? 62 A 1 +ATOM 1018 H 2HG2 . ILE Axp A . ? -15.34 5.083 -7.326 1 0 ? 62 A 1 +ATOM 1019 H 3HG2 . ILE Axp A . ? -14.389 5.262 -5.834 1 0 ? 62 A 1 +ATOM 1020 H 1HD1 . ILE Axp A . ? -14.777 9.37 -4.69 1 0 ? 62 A 1 +ATOM 1021 H 2HD1 . ILE Axp A . ? -15.685 9.193 -6.211 1 0 ? 62 A 1 +ATOM 1022 H 3HD1 . ILE Axp A . ? -15.763 7.917 -4.973 1 0 ? 62 A 1 +ATOM 1023 N N . LYS Axp A . ? -14.036 5.459 -9.863 1 0 ? 63 A 1 +ATOM 1024 C CA . LYS Axp A . ? -14.439 4.364 -10.736 1 0 ? 63 A 1 +ATOM 1025 C C . LYS Axp A . ? -13.236 3.536 -11.171 1 0 ? 63 A 1 +ATOM 1026 O O . LYS Axp A . ? -13.199 2.323 -10.962 1 0 ? 63 A 1 +ATOM 1027 C CB . LYS Axp A . ? -15.179 4.903 -11.962 1 0 ? 63 A 1 +ATOM 1028 C CG . LYS Axp A . ? -15.621 3.832 -12.95 1 0 ? 63 A 1 +ATOM 1029 C CD . LYS Axp A . ? -16.363 4.441 -14.131 1 0 ? 63 A 1 +ATOM 1030 C CE . LYS Axp A . ? -16.751 3.379 -15.149 1 0 ? 63 A 1 +ATOM 1031 N NZ . LYS Axp A . ? -17.434 3.966 -16.333 1 0 ? 63 A 1 +ATOM 1032 H H . LYS Axp A . ? -14.252 6.409 -10.131 1 0 ? 63 A 1 +ATOM 1033 H HA . LYS Axp A . ? -15.092 3.662 -10.218 1 0 ? 63 A 1 +ATOM 1034 H 1HB . LYS Axp A . ? -16.053 5.442 -11.596 1 0 ? 63 A 1 +ATOM 1035 H 2HB . LYS Axp A . ? -14.506 5.6 -12.461 1 0 ? 63 A 1 +ATOM 1036 H 1HG . LYS Axp A . ? -14.736 3.305 -13.309 1 0 ? 63 A 1 +ATOM 1037 H 2HG . LYS Axp A . ? -16.275 3.131 -12.432 1 0 ? 63 A 1 +ATOM 1038 H 1HD . LYS Axp A . ? -17.262 4.934 -13.759 1 0 ? 63 A 1 +ATOM 1039 H 2HD . LYS Axp A . ? -15.715 5.178 -14.605 1 0 ? 63 A 1 +ATOM 1040 H 1HE . LYS Axp A . ? -15.845 2.866 -15.47 1 0 ? 63 A 1 +ATOM 1041 H 2HE . LYS Axp A . ? -17.417 2.667 -14.663 1 0 ? 63 A 1 +ATOM 1042 H 1HZ . LYS Axp A . ? -17.674 3.231 -16.983 1 0 ? 63 A 1 +ATOM 1043 H 2HZ . LYS Axp A . ? -18.275 4.441 -16.036 1 0 ? 63 A 1 +ATOM 1044 H 3HZ . LYS Axp A . ? -16.817 4.626 -16.785 1 0 ? 63 A 1 +ATOM 1045 N N . GLN Axp A . ? -12.255 4.197 -11.774 1 0 ? 64 A 1 +ATOM 1046 C CA . GLN Axp A . ? -11.131 3.503 -12.392 1 0 ? 64 A 1 +ATOM 1047 C C . GLN Axp A . ? -10.25 2.841 -11.339 1 0 ? 64 A 1 +ATOM 1048 O O . GLN Axp A . ? -9.724 1.749 -11.557 1 0 ? 64 A 1 +ATOM 1049 C CB . GLN Axp A . ? -10.295 4.476 -13.228 1 0 ? 64 A 1 +ATOM 1050 C CG . GLN Axp A . ? -11.001 4.996 -14.468 1 0 ? 64 A 1 +ATOM 1051 C CD . GLN Axp A . ? -11.41 3.882 -15.412 1 0 ? 64 A 1 +ATOM 1052 O OE1 . GLN Axp A . ? -10.643 2.947 -15.66 1 0 ? 64 A 1 +ATOM 1053 N NE2 . GLN Axp A . ? -12.621 3.977 -15.95 1 0 ? 64 A 1 +ATOM 1054 H H . GLN Axp A . ? -12.289 5.205 -11.809 1 0 ? 64 A 1 +ATOM 1055 H HA . GLN Axp A . ? -11.467 2.687 -13.029 1 0 ? 64 A 1 +ATOM 1056 H 1HB . GLN Axp A . ? -10.033 5.309 -12.575 1 0 ? 64 A 1 +ATOM 1057 H 2HB . GLN Axp A . ? -9.389 3.944 -13.517 1 0 ? 64 A 1 +ATOM 1058 H 1HG . GLN Axp A . ? -11.82 5.714 -14.423 1 0 ? 64 A 1 +ATOM 1059 H 2HG . GLN Axp A . ? -10.115 5.485 -14.874 1 0 ? 64 A 1 +ATOM 1060 H 1HE2 . GLN Axp A . ? -12.945 3.271 -16.581 1 0 ? 64 A 1 +ATOM 1061 H 2HE2 . GLN Axp A . ? -13.209 4.753 -15.724 1 0 ? 64 A 1 +ATOM 1062 N N . VAL Axp A . ? -10.095 3.505 -10.201 1 0 ? 65 A 1 +ATOM 1063 C CA . VAL Axp A . ? -9.192 3.032 -9.155 1 0 ? 65 A 1 +ATOM 1064 C C . VAL Axp A . ? -9.781 1.834 -8.421 1 0 ? 65 A 1 +ATOM 1065 O O . VAL Axp A . ? -9.061 0.904 -8.059 1 0 ? 65 A 1 +ATOM 1066 C CB . VAL Axp A . ? -8.876 4.142 -8.136 1 0 ? 65 A 1 +ATOM 1067 C CG1 . VAL Axp A . ? -8.087 3.579 -6.963 1 0 ? 65 A 1 +ATOM 1068 C CG2 . VAL Axp A . ? -8.104 5.272 -8.8 1 0 ? 65 A 1 +ATOM 1069 H H . VAL Axp A . ? -10.614 4.359 -10.054 1 0 ? 65 A 1 +ATOM 1070 H HA . VAL Axp A . ? -8.254 2.671 -9.576 1 0 ? 65 A 1 +ATOM 1071 H HB . VAL Axp A . ? -9.812 4.567 -7.773 1 0 ? 65 A 1 +ATOM 1072 H 1HG1 . VAL Axp A . ? -7.873 4.377 -6.251 1 0 ? 65 A 1 +ATOM 1073 H 2HG1 . VAL Axp A . ? -8.673 2.802 -6.47 1 0 ? 65 A 1 +ATOM 1074 H 3HG1 . VAL Axp A . ? -7.151 3.154 -7.324 1 0 ? 65 A 1 +ATOM 1075 H 1HG2 . VAL Axp A . ? -7.89 6.048 -8.066 1 0 ? 65 A 1 +ATOM 1076 H 2HG2 . VAL Axp A . ? -7.169 4.885 -9.204 1 0 ? 65 A 1 +ATOM 1077 H 3HG2 . VAL Axp A . ? -8.702 5.694 -9.609 1 0 ? 65 A 1 +ATOM 1078 N N . LEU Axp A . ? -11.09 1.862 -8.205 1 0 ? 66 A 1 +ATOM 1079 C CA . LEU Axp A . ? -11.795 0.726 -7.623 1 0 ? 66 A 1 +ATOM 1080 C C . LEU Axp A . ? -11.775 -0.473 -8.56 1 0 ? 66 A 1 +ATOM 1081 O O . LEU Axp A . ? -11.644 -1.614 -8.121 1 0 ? 66 A 1 +ATOM 1082 C CB . LEU Axp A . ? -13.24 1.116 -7.285 1 0 ? 66 A 1 +ATOM 1083 C CG . LEU Axp A . ? -13.4 2.039 -6.07 1 0 ? 66 A 1 +ATOM 1084 C CD1 . LEU Axp A . ? -14.865 2.416 -5.89 1 0 ? 66 A 1 +ATOM 1085 C CD2 . LEU Axp A . ? -12.866 1.342 -4.828 1 0 ? 66 A 1 +ATOM 1086 H H . LEU Axp A . ? -11.611 2.693 -8.449 1 0 ? 66 A 1 +ATOM 1087 H HA . LEU Axp A . ? -11.306 0.379 -6.714 1 0 ? 66 A 1 +ATOM 1088 H 1HB . LEU Axp A . ? -13.497 1.651 -8.198 1 0 ? 66 A 1 +ATOM 1089 H 2HB . LEU Axp A . ? -13.881 0.24 -7.185 1 0 ? 66 A 1 +ATOM 1090 H HG . LEU Axp A . ? -12.784 2.92 -6.25 1 0 ? 66 A 1 +ATOM 1091 H 1HD1 . LEU Axp A . ? -14.969 3.071 -5.026 1 0 ? 66 A 1 +ATOM 1092 H 2HD1 . LEU Axp A . ? -15.219 2.933 -6.782 1 0 ? 66 A 1 +ATOM 1093 H 3HD1 . LEU Axp A . ? -15.455 1.514 -5.734 1 0 ? 66 A 1 +ATOM 1094 H 1HD2 . LEU Axp A . ? -12.98 2 -3.965 1 0 ? 66 A 1 +ATOM 1095 H 2HD2 . LEU Axp A . ? -13.423 0.421 -4.659 1 0 ? 66 A 1 +ATOM 1096 H 3HD2 . LEU Axp A . ? -11.811 1.107 -4.967 1 0 ? 66 A 1 +ATOM 1097 N N . ASP Axp A . ? -11.903 -0.208 -9.855 1 0 ? 67 A 1 +ATOM 1098 C CA . ASP Axp A . ? -11.81 -1.256 -10.867 1 0 ? 67 A 1 +ATOM 1099 C C . ASP Axp A . ? -10.435 -1.91 -10.853 1 0 ? 67 A 1 +ATOM 1100 O O . ASP Axp A . ? -10.316 -3.124 -11.011 1 0 ? 67 A 1 +ATOM 1101 C CB . ASP Axp A . ? -12.108 -0.69 -12.258 1 0 ? 67 A 1 +ATOM 1102 C CG . ASP Axp A . ? -13.577 -0.376 -12.507 1 0 ? 67 A 1 +ATOM 1103 O OD1 . ASP Axp A . ? -14.396 -0.795 -11.723 1 0 ? 67 A 1 +ATOM 1104 O OD2 . ASP Axp A . ? -13.856 0.406 -13.385 1 0 ? 67 A 1 +ATOM 1105 H H . ASP Axp A . ? -12.072 0.744 -10.15 1 0 ? 67 A 1 +ATOM 1106 H HA . ASP Axp A . ? -12.509 -2.067 -10.663 1 0 ? 67 A 1 +ATOM 1107 H 1HB . ASP Axp A . ? -11.503 0.181 -12.511 1 0 ? 67 A 1 +ATOM 1108 H 2HB . ASP Axp A . ? -11.808 -1.535 -12.878 1 0 ? 67 A 1 +ATOM 1109 N N . SER Axp A . ? -9.4 -1.1 -10.668 1 0 ? 68 A 1 +ATOM 1110 C CA . SER Axp A . ? -8.038 -1.607 -10.558 1 0 ? 68 A 1 +ATOM 1111 C C . SER Axp A . ? -7.853 -2.414 -9.281 1 0 ? 68 A 1 +ATOM 1112 O O . SER Axp A . ? -7.193 -3.453 -9.28 1 0 ? 68 A 1 +ATOM 1113 C CB . SER Axp A . ? -7.048 -0.46 -10.607 1 0 ? 68 A 1 +ATOM 1114 O OG . SER Axp A . ? -7.041 0.177 -11.855 1 0 ? 68 A 1 +ATOM 1115 H H . SER Axp A . ? -9.561 -0.102 -10.601 1 0 ? 68 A 1 +ATOM 1116 H HA . SER Axp A . ? -7.809 -2.305 -11.365 1 0 ? 68 A 1 +ATOM 1117 H 1HB . SER Axp A . ? -7.317 0.265 -9.84 1 0 ? 68 A 1 +ATOM 1118 H 2HB . SER Axp A . ? -6.051 -0.85 -10.402 1 0 ? 68 A 1 +ATOM 1119 H HG . SER Axp A . ? -7.915 0.529 -12.038 1 0 ? 68 A 1 +ATOM 1120 N N . GLY Axp A . ? -8.44 -1.93 -8.191 1 0 ? 69 A 1 +ATOM 1121 C CA . GLY Axp A . ? -8.402 -2.643 -6.92 1 0 ? 69 A 1 +ATOM 1122 C C . GLY Axp A . ? -7.527 -1.916 -5.906 1 0 ? 69 A 1 +ATOM 1123 O O . GLY Axp A . ? -6.862 -2.544 -5.081 1 0 ? 69 A 1 +ATOM 1124 H H . GLY Axp A . ? -8.922 -1.045 -8.244 1 0 ? 69 A 1 +ATOM 1125 H 1HA . GLY Axp A . ? -9.416 -2.72 -6.524 1 0 ? 69 A 1 +ATOM 1126 H 2HA . GLY Axp A . ? -8.002 -3.641 -7.081 1 0 ? 69 A 1 +ATOM 1127 N N . ALA Axp A . ? -7.53 -0.589 -5.972 1 0 ? 70 A 1 +ATOM 1128 C CA . ALA Axp A . ? -6.777 0.229 -5.028 1 0 ? 70 A 1 +ATOM 1129 C C . ALA Axp A . ? -7.7 1.142 -4.233 1 0 ? 70 A 1 +ATOM 1130 O O . ALA Axp A . ? -8.896 1.235 -4.517 1 0 ? 70 A 1 +ATOM 1131 C CB . ALA Axp A . ? -5.72 1.043 -5.758 1 0 ? 70 A 1 +ATOM 1132 H H . ALA Axp A . ? -8.07 -0.133 -6.695 1 0 ? 70 A 1 +ATOM 1133 H HA . ALA Axp A . ? -6.283 -0.389 -4.277 1 0 ? 70 A 1 +ATOM 1134 H 1HB . ALA Axp A . ? -5.167 1.649 -5.039 1 0 ? 70 A 1 +ATOM 1135 H 2HB . ALA Axp A . ? -5.032 0.372 -6.271 1 0 ? 70 A 1 +ATOM 1136 H 3HB . ALA Axp A . ? -6.201 1.695 -6.486 1 0 ? 70 A 1 +ATOM 1137 N N . LYS Axp A . ? -7.139 1.82 -3.237 1 0 ? 71 A 1 +ATOM 1138 C CA . LYS Axp A . ? -7.929 2.648 -2.334 1 0 ? 71 A 1 +ATOM 1139 C C . LYS Axp A . ? -7.918 4.107 -2.776 1 0 ? 71 A 1 +ATOM 1140 O O . LYS Axp A . ? -6.973 4.566 -3.412 1 0 ? 71 A 1 +ATOM 1141 C CB . LYS Axp A . ? -7.405 2.527 -0.902 1 0 ? 71 A 1 +ATOM 1142 C CG . LYS Axp A . ? -7.532 1.134 -0.301 1 0 ? 71 A 1 +ATOM 1143 C CD . LYS Axp A . ? -7.021 1.101 1.132 1 0 ? 71 A 1 +ATOM 1144 C CE . LYS Axp A . ? -7.217 -0.272 1.759 1 0 ? 71 A 1 +ATOM 1145 N NZ . LYS Axp A . ? -6.815 -0.293 3.191 1 0 ? 71 A 1 +ATOM 1146 H H . LYS Axp A . ? -6.141 1.758 -3.102 1 0 ? 71 A 1 +ATOM 1147 H HA . LYS Axp A . ? -8.98 2.359 -2.347 1 0 ? 71 A 1 +ATOM 1148 H 1HB . LYS Axp A . ? -6.355 2.82 -0.92 1 0 ? 71 A 1 +ATOM 1149 H 2HB . LYS Axp A . ? -7.968 3.236 -0.294 1 0 ? 71 A 1 +ATOM 1150 H 1HG . LYS Axp A . ? -8.583 0.843 -0.319 1 0 ? 71 A 1 +ATOM 1151 H 2HG . LYS Axp A . ? -6.953 0.44 -0.909 1 0 ? 71 A 1 +ATOM 1152 H 1HD . LYS Axp A . ? -5.96 1.351 1.128 1 0 ? 71 A 1 +ATOM 1153 H 2HD . LYS Axp A . ? -7.567 1.845 1.713 1 0 ? 71 A 1 +ATOM 1154 H 1HE . LYS Axp A . ? -8.269 -0.54 1.673 1 0 ? 71 A 1 +ATOM 1155 H 2HE . LYS Axp A . ? -6.614 -0.99 1.203 1 0 ? 71 A 1 +ATOM 1156 H 1HZ . LYS Axp A . ? -6.959 -1.219 3.568 1 0 ? 71 A 1 +ATOM 1157 H 2HZ . LYS Axp A . ? -5.838 -0.045 3.271 1 0 ? 71 A 1 +ATOM 1158 H 3HZ . LYS Axp A . ? -7.374 0.372 3.707 1 0 ? 71 A 1 +ATOM 1159 N N . VAL Axp A . ? -8.98 4.831 -2.431 1 0 ? 72 A 1 +ATOM 1160 C CA . VAL Axp A . ? -9.125 6.222 -2.845 1 0 ? 72 A 1 +ATOM 1161 C C . VAL Axp A . ? -9.384 7.126 -1.648 1 0 ? 72 A 1 +ATOM 1162 O O . VAL Axp A . ? -10.196 6.806 -0.778 1 0 ? 72 A 1 +ATOM 1163 C CB . VAL Axp A . ? -10.267 6.394 -3.864 1 0 ? 72 A 1 +ATOM 1164 C CG1 . VAL Axp A . ? -10.408 7.855 -4.265 1 0 ? 72 A 1 +ATOM 1165 C CG2 . VAL Axp A . ? -10.023 5.527 -5.09 1 0 ? 72 A 1 +ATOM 1166 H H . VAL Axp A . ? -9.706 4.404 -1.871 1 0 ? 72 A 1 +ATOM 1167 H HA . VAL Axp A . ? -8.205 6.6 -3.29 1 0 ? 72 A 1 +ATOM 1168 H HB . VAL Axp A . ? -11.198 6.049 -3.413 1 0 ? 72 A 1 +ATOM 1169 H 1HG1 . VAL Axp A . ? -11.22 7.958 -4.985 1 0 ? 72 A 1 +ATOM 1170 H 2HG1 . VAL Axp A . ? -10.628 8.455 -3.382 1 0 ? 72 A 1 +ATOM 1171 H 3HG1 . VAL Axp A . ? -9.478 8.199 -4.716 1 0 ? 72 A 1 +ATOM 1172 H 1HG2 . VAL Axp A . ? -10.84 5.661 -5.799 1 0 ? 72 A 1 +ATOM 1173 H 2HG2 . VAL Axp A . ? -9.083 5.819 -5.559 1 0 ? 72 A 1 +ATOM 1174 H 3HG2 . VAL Axp A . ? -9.97 4.48 -4.791 1 0 ? 72 A 1 +ATOM 1175 N N . LEU Axp A . ? -8.689 8.258 -1.606 1 0 ? 73 A 1 +ATOM 1176 C CA . LEU Axp A . ? -8.988 9.307 -0.639 1 0 ? 73 A 1 +ATOM 1177 C C . LEU Axp A . ? -9.469 10.575 -1.335 1 0 ? 73 A 1 +ATOM 1178 O O . LEU Axp A . ? -8.748 11.162 -2.142 1 0 ? 73 A 1 +ATOM 1179 C CB . LEU Axp A . ? -7.753 9.604 0.221 1 0 ? 73 A 1 +ATOM 1180 C CG . LEU Axp A . ? -7.923 10.739 1.238 1 0 ? 73 A 1 +ATOM 1181 C CD1 . LEU Axp A . ? -8.974 10.36 2.273 1 0 ? 73 A 1 +ATOM 1182 C CD2 . LEU Axp A . ? -6.587 11.028 1.906 1 0 ? 73 A 1 +ATOM 1183 H H . LEU Axp A . ? -7.932 8.396 -2.261 1 0 ? 73 A 1 +ATOM 1184 H HA . LEU Axp A . ? -9.811 9.021 0.015 1 0 ? 73 A 1 +ATOM 1185 H 1HB . LEU Axp A . ? -7.663 8.65 0.737 1 0 ? 73 A 1 +ATOM 1186 H 2HB . LEU Axp A . ? -6.867 9.771 -0.391 1 0 ? 73 A 1 +ATOM 1187 H HG . LEU Axp A . ? -8.218 11.63 0.683 1 0 ? 73 A 1 +ATOM 1188 H 1HD1 . LEU Axp A . ? -9.088 11.172 2.991 1 0 ? 73 A 1 +ATOM 1189 H 2HD1 . LEU Axp A . ? -9.927 10.18 1.776 1 0 ? 73 A 1 +ATOM 1190 H 3HD1 . LEU Axp A . ? -8.66 9.456 2.795 1 0 ? 73 A 1 +ATOM 1191 H 1HD2 . LEU Axp A . ? -6.71 11.836 2.629 1 0 ? 73 A 1 +ATOM 1192 H 2HD2 . LEU Axp A . ? -6.235 10.133 2.418 1 0 ? 73 A 1 +ATOM 1193 H 3HD2 . LEU Axp A . ? -5.859 11.325 1.151 1 0 ? 73 A 1 +ATOM 1194 N N . ILE Axp A . ? -10.69 10.992 -1.014 1 0 ? 74 A 1 +ATOM 1195 C CA . ILE Axp A . ? -11.254 12.213 -1.582 1 0 ? 74 A 1 +ATOM 1196 C C . ILE Axp A . ? -11.11 13.386 -0.619 1 0 ? 74 A 1 +ATOM 1197 O O . ILE Axp A . ? -11.737 13.41 0.44 1 0 ? 74 A 1 +ATOM 1198 C CB . ILE Axp A . ? -12.741 12.035 -1.94 1 0 ? 74 A 1 +ATOM 1199 C CG1 . ILE Axp A . ? -12.928 10.82 -2.853 1 0 ? 74 A 1 +ATOM 1200 C CG2 . ILE Axp A . ? -13.282 13.292 -2.603 1 0 ? 74 A 1 +ATOM 1201 C CD1 . ILE Axp A . ? -12.119 10.884 -4.128 1 0 ? 74 A 1 +ATOM 1202 H H . ILE Axp A . ? -11.238 10.453 -0.362 1 0 ? 74 A 1 +ATOM 1203 H HA . ILE Axp A . ? -10.716 12.519 -2.478 1 0 ? 74 A 1 +ATOM 1204 H HB . ILE Axp A . ? -13.304 11.833 -1.029 1 0 ? 74 A 1 +ATOM 1205 H 1HG1 . ILE Axp A . ? -12.638 9.938 -2.282 1 0 ? 74 A 1 +ATOM 1206 H 2HG1 . ILE Axp A . ? -13.989 10.76 -3.098 1 0 ? 74 A 1 +ATOM 1207 H 1HG2 . ILE Axp A . ? -14.334 13.148 -2.851 1 0 ? 74 A 1 +ATOM 1208 H 2HG2 . ILE Axp A . ? -13.182 14.135 -1.922 1 0 ? 74 A 1 +ATOM 1209 H 3HG2 . ILE Axp A . ? -12.719 13.493 -3.515 1 0 ? 74 A 1 +ATOM 1210 H 1HD1 . ILE Axp A . ? -12.304 9.989 -4.723 1 0 ? 74 A 1 +ATOM 1211 H 2HD1 . ILE Axp A . ? -12.409 11.766 -4.7 1 0 ? 74 A 1 +ATOM 1212 H 3HD1 . ILE Axp A . ? -11.059 10.942 -3.885 1 0 ? 74 A 1 +ATOM 1213 N N . LEU Axp A . ? -10.28 14.353 -0.995 1 0 ? 75 A 1 +ATOM 1214 C CA . LEU Axp A . ? -10.077 15.545 -0.18 1 0 ? 75 A 1 +ATOM 1215 C C . LEU Axp A . ? -10.827 16.739 -0.76 1 0 ? 75 A 1 +ATOM 1216 O O . LEU Axp A . ? -10.529 17.195 -1.866 1 0 ? 75 A 1 +ATOM 1217 C CB . LEU Axp A . ? -8.58 15.859 -0.064 1 0 ? 75 A 1 +ATOM 1218 C CG . LEU Axp A . ? -7.737 14.775 0.619 1 0 ? 75 A 1 +ATOM 1219 C CD1 . LEU Axp A . ? -6.269 15.18 0.623 1 0 ? 75 A 1 +ATOM 1220 C CD2 . LEU Axp A . ? -8.24 14.559 2.039 1 0 ? 75 A 1 +ATOM 1221 H H . LEU Axp A . ? -9.777 14.26 -1.864 1 0 ? 75 A 1 +ATOM 1222 H HA . LEU Axp A . ? -10.489 15.415 0.82 1 0 ? 75 A 1 +ATOM 1223 H 1HB . LEU Axp A . ? -8.328 15.917 -1.122 1 0 ? 75 A 1 +ATOM 1224 H 2HB . LEU Axp A . ? -8.406 16.828 0.404 1 0 ? 75 A 1 +ATOM 1225 H HG . LEU Axp A . ? -7.891 13.848 0.066 1 0 ? 75 A 1 +ATOM 1226 H 1HD1 . LEU Axp A . ? -5.678 14.404 1.11 1 0 ? 75 A 1 +ATOM 1227 H 2HD1 . LEU Axp A . ? -5.924 15.307 -0.404 1 0 ? 75 A 1 +ATOM 1228 H 3HD1 . LEU Axp A . ? -6.152 16.118 1.164 1 0 ? 75 A 1 +ATOM 1229 H 1HD2 . LEU Axp A . ? -7.64 13.788 2.523 1 0 ? 75 A 1 +ATOM 1230 H 2HD2 . LEU Axp A . ? -8.157 15.49 2.601 1 0 ? 75 A 1 +ATOM 1231 H 3HD2 . LEU Axp A . ? -9.283 14.243 2.012 1 0 ? 75 A 1 +ATOM 1232 N N . SER Axp A . ? -11.799 17.243 -0.01 1 0 ? 76 A 1 +ATOM 1233 C CA . SER Axp A . ? -12.605 18.374 -0.45 1 0 ? 76 A 1 +ATOM 1234 C C . SER Axp A . ? -12.818 19.373 0.681 1 0 ? 76 A 1 +ATOM 1235 O O . SER Axp A . ? -12.75 19.017 1.856 1 0 ? 76 A 1 +ATOM 1236 C CB . SER Axp A . ? -13.938 17.889 -0.985 1 0 ? 76 A 1 +ATOM 1237 O OG . SER Axp A . ? -13.786 17.064 -2.107 1 0 ? 76 A 1 +ATOM 1238 H H . SER Axp A . ? -11.989 16.827 0.894 1 0 ? 76 A 1 +ATOM 1239 H HA . SER Axp A . ? -12.094 18.942 -1.231 1 0 ? 76 A 1 +ATOM 1240 H 1HB . SER Axp A . ? -14.445 17.329 -0.199 1 0 ? 76 A 1 +ATOM 1241 H 2HB . SER Axp A . ? -14.54 18.754 -1.259 1 0 ? 76 A 1 +ATOM 1242 H HG . SER Axp A . ? -13.321 17.544 -2.796 1 0 ? 76 A 1 +ATOM 1243 N N . SER Axp A . ? -13.075 20.626 0.317 1 0 ? 77 A 1 +ATOM 1244 C CA . SER Axp A . ? -13.308 21.676 1.302 1 0 ? 77 A 1 +ATOM 1245 C C . SER Axp A . ? -14.768 21.711 1.735 1 0 ? 77 A 1 +ATOM 1246 O O . SER Axp A . ? -15.071 21.899 2.913 1 0 ? 77 A 1 +ATOM 1247 C CB . SER Axp A . ? -12.893 23.021 0.738 1 0 ? 77 A 1 +ATOM 1248 O OG . SER Axp A . ? -11.535 23.05 0.394 1 0 ? 77 A 1 +ATOM 1249 H H . SER Axp A . ? -13.11 20.855 -0.666 1 0 ? 77 A 1 +ATOM 1250 H HA . SER Axp A . ? -12.748 21.492 2.219 1 0 ? 77 A 1 +ATOM 1251 H 1HB . SER Axp A . ? -13.488 23.226 -0.15 1 0 ? 77 A 1 +ATOM 1252 H 2HB . SER Axp A . ? -13.085 23.788 1.488 1 0 ? 77 A 1 +ATOM 1253 H HG . SER Axp A . ? -11.049 22.44 0.954 1 0 ? 77 A 1 +ATOM 1254 N N . ASP Axp A . ? -15.669 21.523 0.777 1 0 ? 78 A 1 +ATOM 1255 C CA . ASP Axp A . ? -17.101 21.579 1.05 1 0 ? 78 A 1 +ATOM 1256 C C . ASP Axp A . ? -17.593 20.284 1.684 1 0 ? 78 A 1 +ATOM 1257 O O . ASP Axp A . ? -17.522 19.218 1.073 1 0 ? 78 A 1 +ATOM 1258 C CB . ASP Axp A . ? -17.881 21.865 -0.236 1 0 ? 78 A 1 +ATOM 1259 C CG . ASP Axp A . ? -19.381 22.036 -0.036 1 0 ? 78 A 1 +ATOM 1260 O OD1 . ASP Axp A . ? -19.832 21.899 1.076 1 0 ? 78 A 1 +ATOM 1261 O OD2 . ASP Axp A . ? -20.038 22.455 -0.959 1 0 ? 78 A 1 +ATOM 1262 H H . ASP Axp A . ? -15.356 21.337 -0.164 1 0 ? 78 A 1 +ATOM 1263 H HA . ASP Axp A . ? -17.336 22.355 1.779 1 0 ? 78 A 1 +ATOM 1264 H 1HB . ASP Axp A . ? -17.491 22.711 -0.801 1 0 ? 78 A 1 +ATOM 1265 H 2HB . ASP Axp A . ? -17.691 20.941 -0.784 1 0 ? 78 A 1 +ATOM 1266 N N . GLU Axp A . ? -18.093 20.386 2.911 1 0 ? 79 A 1 +ATOM 1267 C CA . GLU Axp A . ? -18.556 19.216 3.648 1 0 ? 79 A 1 +ATOM 1268 C C . GLU Axp A . ? -19.763 18.58 2.971 1 0 ? 79 A 1 +ATOM 1269 O O . GLU Axp A . ? -20.012 17.384 3.122 1 0 ? 79 A 1 +ATOM 1270 C CB . GLU Axp A . ? -18.901 19.592 5.091 1 0 ? 79 A 1 +ATOM 1271 C CG . GLU Axp A . ? -17.695 19.909 5.963 1 0 ? 79 A 1 +ATOM 1272 C CD . GLU Axp A . ? -18.115 20.332 7.343 1 0 ? 79 A 1 +ATOM 1273 O OE1 . GLU Axp A . ? -19.294 20.454 7.574 1 0 ? 79 A 1 +ATOM 1274 O OE2 . GLU Axp A . ? -17.266 20.425 8.199 1 0 ? 79 A 1 +ATOM 1275 H H . GLU Axp A . ? -18.151 21.296 3.345 1 0 ? 79 A 1 +ATOM 1276 H HA . GLU Axp A . ? -17.799 18.432 3.665 1 0 ? 79 A 1 +ATOM 1277 H 1HB . GLU Axp A . ? -19.554 20.464 5.045 1 0 ? 79 A 1 +ATOM 1278 H 2HB . GLU Axp A . ? -19.447 18.751 5.518 1 0 ? 79 A 1 +ATOM 1279 H 1HG . GLU Axp A . ? -16.985 19.086 6.037 1 0 ? 79 A 1 +ATOM 1280 H 2HG . GLU Axp A . ? -17.224 20.749 5.454 1 0 ? 79 A 1 +ATOM 1281 N N . ASN Axp A . ? -20.506 19.386 2.22 1 0 ? 80 A 1 +ATOM 1282 C CA . ASN Axp A . ? -21.637 18.886 1.449 1 0 ? 80 A 1 +ATOM 1283 C C . ASN Axp A . ? -21.175 17.94 0.347 1 0 ? 80 A 1 +ATOM 1284 O O . ASN Axp A . ? -21.799 16.906 0.103 1 0 ? 80 A 1 +ATOM 1285 C CB . ASN Axp A . ? -22.453 20.022 0.858 1 0 ? 80 A 1 +ATOM 1286 C CG . ASN Axp A . ? -23.269 20.772 1.873 1 0 ? 80 A 1 +ATOM 1287 O OD1 . ASN Axp A . ? -23.563 20.264 2.962 1 0 ? 80 A 1 +ATOM 1288 N ND2 . ASN Axp A . ? -23.705 21.946 1.492 1 0 ? 80 A 1 +ATOM 1289 H H . ASN Axp A . ? -20.284 20.37 2.185 1 0 ? 80 A 1 +ATOM 1290 H HA . ASN Axp A . ? -22.308 18.289 2.067 1 0 ? 80 A 1 +ATOM 1291 H 1HB . ASN Axp A . ? -22 20.733 0.167 1 0 ? 80 A 1 +ATOM 1292 H 2HB . ASN Axp A . ? -23.11 19.348 0.308 1 0 ? 80 A 1 +ATOM 1293 H 1HD2 . ASN Axp A . ? -24.254 22.502 2.116 1 0 ? 80 A 1 +ATOM 1294 H 2HD2 . ASN Axp A . ? -23.488 22.286 0.577 1 0 ? 80 A 1 +ATOM 1295 N N . ILE Axp A . ? -20.082 18.299 -0.316 1 0 ? 81 A 1 +ATOM 1296 C CA . ILE Axp A . ? -19.479 17.435 -1.324 1 0 ? 81 A 1 +ATOM 1297 C C . ILE Axp A . ? -18.888 16.181 -0.692 1 0 ? 81 A 1 +ATOM 1298 O O . ILE Axp A . ? -18.998 15.087 -1.243 1 0 ? 81 A 1 +ATOM 1299 C CB . ILE Axp A . ? -18.378 18.168 -2.112 1 0 ? 81 A 1 +ATOM 1300 C CG1 . ILE Axp A . ? -18.987 19.28 -2.971 1 0 ? 81 A 1 +ATOM 1301 C CG2 . ILE Axp A . ? -17.601 17.189 -2.978 1 0 ? 81 A 1 +ATOM 1302 C CD1 . ILE Axp A . ? -17.962 20.189 -3.61 1 0 ? 81 A 1 +ATOM 1303 H H . ILE Axp A . ? -19.657 19.192 -0.115 1 0 ? 81 A 1 +ATOM 1304 H HA . ILE Axp A . ? -20.224 17.068 -2.031 1 0 ? 81 A 1 +ATOM 1305 H HB . ILE Axp A . ? -17.699 18.65 -1.41 1 0 ? 81 A 1 +ATOM 1306 H 1HG1 . ILE Axp A . ? -19.583 18.801 -3.747 1 0 ? 81 A 1 +ATOM 1307 H 2HG1 . ILE Axp A . ? -19.64 19.868 -2.324 1 0 ? 81 A 1 +ATOM 1308 H 1HG2 . ILE Axp A . ? -16.828 17.724 -3.529 1 0 ? 81 A 1 +ATOM 1309 H 2HG2 . ILE Axp A . ? -17.138 16.432 -2.346 1 0 ? 81 A 1 +ATOM 1310 H 3HG2 . ILE Axp A . ? -18.28 16.707 -3.682 1 0 ? 81 A 1 +ATOM 1311 H 1HD1 . ILE Axp A . ? -18.47 20.951 -4.202 1 0 ? 81 A 1 +ATOM 1312 H 2HD1 . ILE Axp A . ? -17.366 20.67 -2.834 1 0 ? 81 A 1 +ATOM 1313 H 3HD1 . ILE Axp A . ? -17.31 19.604 -4.257 1 0 ? 81 A 1 +ATOM 1314 N N . ILE Axp A . ? -18.258 16.349 0.467 1 0 ? 82 A 1 +ATOM 1315 C CA . ILE Axp A . ? -17.668 15.225 1.186 1 0 ? 82 A 1 +ATOM 1316 C C . ILE Axp A . ? -18.717 14.171 1.513 1 0 ? 82 A 1 +ATOM 1317 O O . ILE Axp A . ? -18.505 12.98 1.284 1 0 ? 82 A 1 +ATOM 1318 C CB . ILE Axp A . ? -16.989 15.681 2.49 1 0 ? 82 A 1 +ATOM 1319 C CG1 . ILE Axp A . ? -15.761 16.541 2.18 1 0 ? 82 A 1 +ATOM 1320 C CG2 . ILE Axp A . ? -16.6 14.478 3.337 1 0 ? 82 A 1 +ATOM 1321 C CD1 . ILE Axp A . ? -15.199 17.26 3.385 1 0 ? 82 A 1 +ATOM 1322 H H . ILE Axp A . ? -18.185 17.278 0.858 1 0 ? 82 A 1 +ATOM 1323 H HA . ILE Axp A . ? -16.929 14.706 0.575 1 0 ? 82 A 1 +ATOM 1324 H HB . ILE Axp A . ? -17.68 16.311 3.05 1 0 ? 82 A 1 +ATOM 1325 H 1HG1 . ILE Axp A . ? -15 15.882 1.763 1 0 ? 82 A 1 +ATOM 1326 H 2HG1 . ILE Axp A . ? -16.059 17.272 1.428 1 0 ? 82 A 1 +ATOM 1327 H 1HG2 . ILE Axp A . ? -16.121 14.818 4.254 1 0 ? 82 A 1 +ATOM 1328 H 2HG2 . ILE Axp A . ? -17.492 13.905 3.585 1 0 ? 82 A 1 +ATOM 1329 H 3HG2 . ILE Axp A . ? -15.908 13.848 2.778 1 0 ? 82 A 1 +ATOM 1330 H 1HD1 . ILE Axp A . ? -14.331 17.849 3.086 1 0 ? 82 A 1 +ATOM 1331 H 2HD1 . ILE Axp A . ? -15.959 17.922 3.803 1 0 ? 82 A 1 +ATOM 1332 H 3HD1 . ILE Axp A . ? -14.9 16.532 4.138 1 0 ? 82 A 1 +ATOM 1333 N N . GLU Axp A . ? -19.847 14.615 2.054 1 0 ? 83 A 1 +ATOM 1334 C CA . GLU Axp A . ? -20.919 13.705 2.442 1 0 ? 83 A 1 +ATOM 1335 C C . GLU Axp A . ? -21.565 13.064 1.219 1 0 ? 83 A 1 +ATOM 1336 O O . GLU Axp A . ? -21.868 11.87 1.223 1 0 ? 83 A 1 +ATOM 1337 C CB . GLU Axp A . ? -21.974 14.442 3.269 1 0 ? 83 A 1 +ATOM 1338 C CG . GLU Axp A . ? -21.521 14.82 4.673 1 0 ? 83 A 1 +ATOM 1339 C CD . GLU Axp A . ? -22.55 15.667 5.369 1 0 ? 83 A 1 +ATOM 1340 O OE1 . GLU Axp A . ? -23.531 16.005 4.751 1 0 ? 83 A 1 +ATOM 1341 O OE2 . GLU Axp A . ? -22.413 15.881 6.551 1 0 ? 83 A 1 +ATOM 1342 H H . GLU Axp A . ? -19.967 15.607 2.198 1 0 ? 83 A 1 +ATOM 1343 H HA . GLU Axp A . ? -20.537 12.869 3.028 1 0 ? 83 A 1 +ATOM 1344 H 1HB . GLU Axp A . ? -22.237 15.345 2.718 1 0 ? 83 A 1 +ATOM 1345 H 2HB . GLU Axp A . ? -22.844 13.789 3.333 1 0 ? 83 A 1 +ATOM 1346 H 1HG . GLU Axp A . ? -21.278 13.96 5.296 1 0 ? 83 A 1 +ATOM 1347 H 2HG . GLU Axp A . ? -20.622 15.41 4.502 1 0 ? 83 A 1 +ATOM 1348 N N . SER Axp A . ? -21.775 13.862 0.179 1 0 ? 84 A 1 +ATOM 1349 C CA . SER Axp A . ? -22.375 13.371 -1.053 1 0 ? 84 A 1 +ATOM 1350 C C . SER Axp A . ? -21.532 12.262 -1.672 1 0 ? 84 A 1 +ATOM 1351 O O . SER Axp A . ? -22.05 11.21 -2.047 1 0 ? 84 A 1 +ATOM 1352 C CB . SER Axp A . ? -22.554 14.512 -2.036 1 0 ? 84 A 1 +ATOM 1353 O OG . SER Axp A . ? -23.12 14.082 -3.243 1 0 ? 84 A 1 +ATOM 1354 H H . SER Axp A . ? -21.512 14.836 0.246 1 0 ? 84 A 1 +ATOM 1355 H HA . SER Axp A . ? -23.346 12.911 -0.868 1 0 ? 84 A 1 +ATOM 1356 H 1HB . SER Axp A . ? -23.205 15.26 -1.585 1 0 ? 84 A 1 +ATOM 1357 H 2HB . SER Axp A . ? -21.58 14.954 -2.238 1 0 ? 84 A 1 +ATOM 1358 H HG . SER Axp A . ? -23.216 14.832 -3.835 1 0 ? 84 A 1 +ATOM 1359 N N . ILE Axp A . ? -20.23 12.504 -1.777 1 0 ? 85 A 1 +ATOM 1360 C CA . ILE Axp A . ? -19.311 11.531 -2.357 1 0 ? 85 A 1 +ATOM 1361 C C . ILE Axp A . ? -19.195 10.293 -1.478 1 0 ? 85 A 1 +ATOM 1362 O O . ILE Axp A . ? -19.112 9.172 -1.979 1 0 ? 85 A 1 +ATOM 1363 C CB . ILE Axp A . ? -17.91 12.133 -2.568 1 0 ? 85 A 1 +ATOM 1364 C CG1 . ILE Axp A . ? -17.959 13.245 -3.618 1 0 ? 85 A 1 +ATOM 1365 C CG2 . ILE Axp A . ? -16.923 11.051 -2.98 1 0 ? 85 A 1 +ATOM 1366 C CD1 . ILE Axp A . ? -18.471 12.791 -4.965 1 0 ? 85 A 1 +ATOM 1367 H H . ILE Axp A . ? -19.865 13.387 -1.448 1 0 ? 85 A 1 +ATOM 1368 H HA . ILE Axp A . ? -19.68 11.161 -3.316 1 0 ? 85 A 1 +ATOM 1369 H HB . ILE Axp A . ? -17.577 12.593 -1.638 1 0 ? 85 A 1 +ATOM 1370 H 1HG1 . ILE Axp A . ? -18.606 14.03 -3.229 1 0 ? 85 A 1 +ATOM 1371 H 2HG1 . ILE Axp A . ? -16.945 13.633 -3.727 1 0 ? 85 A 1 +ATOM 1372 H 1HG2 . ILE Axp A . ? -15.938 11.493 -3.125 1 0 ? 85 A 1 +ATOM 1373 H 2HG2 . ILE Axp A . ? -16.868 10.292 -2.2 1 0 ? 85 A 1 +ATOM 1374 H 3HG2 . ILE Axp A . ? -17.255 10.591 -3.911 1 0 ? 85 A 1 +ATOM 1375 H 1HD1 . ILE Axp A . ? -18.477 13.634 -5.657 1 0 ? 85 A 1 +ATOM 1376 H 2HD1 . ILE Axp A . ? -17.823 12.006 -5.357 1 0 ? 85 A 1 +ATOM 1377 H 3HD1 . ILE Axp A . ? -19.484 12.405 -4.859 1 0 ? 85 A 1 +ATOM 1378 N N . ARG Axp A . ? -19.191 10.503 -0.166 1 0 ? 86 A 1 +ATOM 1379 C CA . ARG Axp A . ? -19.117 9.402 0.786 1 0 ? 86 A 1 +ATOM 1380 C C . ARG Axp A . ? -20.318 8.475 0.654 1 0 ? 86 A 1 +ATOM 1381 O O . ARG Axp A . ? -20.173 7.253 0.644 1 0 ? 86 A 1 +ATOM 1382 C CB . ARG Axp A . ? -18.945 9.889 2.216 1 0 ? 86 A 1 +ATOM 1383 C CG . ARG Axp A . ? -18.731 8.791 3.245 1 0 ? 86 A 1 +ATOM 1384 C CD . ARG Axp A . ? -18.497 9.283 4.627 1 0 ? 86 A 1 +ATOM 1385 N NE . ARG Axp A . ? -17.299 10.093 4.783 1 0 ? 86 A 1 +ATOM 1386 C CZ . ARG Axp A . ? -17.076 10.94 5.807 1 0 ? 86 A 1 +ATOM 1387 N NH1 . ARG Axp A . ? -17.979 11.121 6.746 1 0 ? 86 A 1 +ATOM 1388 N NH2 . ARG Axp A . ? -15.934 11.603 5.831 1 0 ? 86 A 1 +ATOM 1389 H H . ARG Axp A . ? -19.238 11.45 0.18 1 0 ? 86 A 1 +ATOM 1390 H HA . ARG Axp A . ? -18.251 8.767 0.588 1 0 ? 86 A 1 +ATOM 1391 H 1HB . ARG Axp A . ? -18.085 10.559 2.223 1 0 ? 86 A 1 +ATOM 1392 H 2HB . ARG Axp A . ? -19.844 10.45 2.47 1 0 ? 86 A 1 +ATOM 1393 H 1HG . ARG Axp A . ? -19.616 8.154 3.262 1 0 ? 86 A 1 +ATOM 1394 H 2HG . ARG Axp A . ? -17.864 8.201 2.947 1 0 ? 86 A 1 +ATOM 1395 H 1HD . ARG Axp A . ? -19.346 9.894 4.934 1 0 ? 86 A 1 +ATOM 1396 H 2HD . ARG Axp A . ? -18.404 8.429 5.296 1 0 ? 86 A 1 +ATOM 1397 H HE . ARG Axp A . ? -16.482 10.155 4.191 1 0 ? 86 A 1 +ATOM 1398 H 1HH1 . ARG Axp A . ? -18.855 10.618 6.704 1 0 ? 86 A 1 +ATOM 1399 H 2HH1 . ARG Axp A . ? -17.793 11.76 7.504 1 0 ? 86 A 1 +ATOM 1400 H 1HH2 . ARG Axp A . ? -15.258 11.466 5.092 1 0 ? 86 A 1 +ATOM 1401 H 2HH2 . ARG Axp A . ? -15.742 12.245 6.586 1 0 ? 86 A 1 +ATOM 1402 N N . LYS Axp A . ? -21.504 9.067 0.551 1 0 ? 87 A 1 +ATOM 1403 C CA . LYS Axp A . ? -22.739 8.296 0.469 1 0 ? 87 A 1 +ATOM 1404 C C . LYS Axp A . ? -22.854 7.58 -0.872 1 0 ? 87 A 1 +ATOM 1405 O O . LYS Axp A . ? -23.275 6.424 -0.935 1 0 ? 87 A 1 +ATOM 1406 C CB . LYS Axp A . ? -23.951 9.202 0.688 1 0 ? 87 A 1 +ATOM 1407 C CG . LYS Axp A . ? -24.113 9.701 2.118 1 0 ? 87 A 1 +ATOM 1408 C CD . LYS Axp A . ? -25.313 10.627 2.248 1 0 ? 87 A 1 +ATOM 1409 C CE . LYS Axp A . ? -25.451 11.161 3.666 1 0 ? 87 A 1 +ATOM 1410 N NZ . LYS Axp A . ? -26.621 12.069 3.808 1 0 ? 87 A 1 +ATOM 1411 H H . LYS Axp A . ? -21.551 10.076 0.529 1 0 ? 87 A 1 +ATOM 1412 H HA . LYS Axp A . ? -22.759 7.498 1.215 1 0 ? 87 A 1 +ATOM 1413 H 1HB . LYS Axp A . ? -23.838 10.054 0.017 1 0 ? 87 A 1 +ATOM 1414 H 2HB . LYS Axp A . ? -24.834 8.63 0.402 1 0 ? 87 A 1 +ATOM 1415 H 1HG . LYS Axp A . ? -24.246 8.839 2.772 1 0 ? 87 A 1 +ATOM 1416 H 2HG . LYS Axp A . ? -23.208 10.236 2.403 1 0 ? 87 A 1 +ATOM 1417 H 1HD . LYS Axp A . ? -25.185 11.461 1.556 1 0 ? 87 A 1 +ATOM 1418 H 2HD . LYS Axp A . ? -26.212 10.071 1.981 1 0 ? 87 A 1 +ATOM 1419 H 1HE . LYS Axp A . ? -25.565 10.313 4.34 1 0 ? 87 A 1 +ATOM 1420 H 2HE . LYS Axp A . ? -24.539 11.702 3.917 1 0 ? 87 A 1 +ATOM 1421 H 1HZ . LYS Axp A . ? -26.676 12.4 4.761 1 0 ? 87 A 1 +ATOM 1422 H 2HZ . LYS Axp A . ? -26.515 12.856 3.184 1 0 ? 87 A 1 +ATOM 1423 H 3HZ . LYS Axp A . ? -27.466 11.567 3.577 1 0 ? 87 A 1 +ATOM 1424 N N . GLN Axp A . ? -22.477 8.274 -1.941 1 0 ? 88 A 1 +ATOM 1425 C CA . GLN Axp A . ? -22.522 7.702 -3.28 1 0 ? 88 A 1 +ATOM 1426 C C . GLN Axp A . ? -21.448 6.634 -3.459 1 0 ? 88 A 1 +ATOM 1427 O O . GLN Axp A . ? -21.66 5.636 -4.146 1 0 ? 88 A 1 +ATOM 1428 C CB . GLN Axp A . ? -22.346 8.796 -4.336 1 0 ? 88 A 1 +ATOM 1429 C CG . GLN Axp A . ? -22.507 8.312 -5.767 1 0 ? 88 A 1 +ATOM 1430 C CD . GLN Axp A . ? -23.898 7.773 -6.042 1 0 ? 88 A 1 +ATOM 1431 O OE1 . GLN Axp A . ? -24.901 8.381 -5.658 1 0 ? 88 A 1 +ATOM 1432 N NE2 . GLN Axp A . ? -23.966 6.626 -6.707 1 0 ? 88 A 1 +ATOM 1433 H H . GLN Axp A . ? -22.152 9.222 -1.823 1 0 ? 88 A 1 +ATOM 1434 H HA . GLN Axp A . ? -23.463 7.18 -3.459 1 0 ? 88 A 1 +ATOM 1435 H 1HB . GLN Axp A . ? -23.088 9.564 -4.12 1 0 ? 88 A 1 +ATOM 1436 H 2HB . GLN Axp A . ? -21.346 9.209 -4.197 1 0 ? 88 A 1 +ATOM 1437 H 1HG . GLN Axp A . ? -22.201 8.905 -6.628 1 0 ? 88 A 1 +ATOM 1438 H 2HG . GLN Axp A . ? -21.827 7.467 -5.649 1 0 ? 88 A 1 +ATOM 1439 H 1HE2 . GLN Axp A . ? -24.857 6.221 -6.918 1 0 ? 88 A 1 +ATOM 1440 H 2HE2 . GLN Axp A . ? -23.127 6.165 -6.998 1 0 ? 88 A 1 +ATOM 1441 N N . TYR Axp A . ? -20.296 6.85 -2.832 1 0 ? 89 A 1 +ATOM 1442 C CA . TYR Axp A . ? -19.173 5.929 -2.955 1 0 ? 89 A 1 +ATOM 1443 C C . TYR Axp A . ? -18.656 5.505 -1.587 1 0 ? 89 A 1 +ATOM 1444 O O . TYR Axp A . ? -17.635 6.004 -1.117 1 0 ? 89 A 1 +ATOM 1445 C CB . TYR Axp A . ? -18.044 6.567 -3.768 1 0 ? 89 A 1 +ATOM 1446 C CG . TYR Axp A . ? -18.481 7.094 -5.117 1 0 ? 89 A 1 +ATOM 1447 C CD1 . TYR Axp A . ? -18.676 8.452 -5.322 1 0 ? 89 A 1 +ATOM 1448 C CD2 . TYR Axp A . ? -18.696 6.232 -6.181 1 0 ? 89 A 1 +ATOM 1449 C CE1 . TYR Axp A . ? -19.076 8.939 -6.551 1 0 ? 89 A 1 +ATOM 1450 C CE2 . TYR Axp A . ? -19.096 6.707 -7.415 1 0 ? 89 A 1 +ATOM 1451 C CZ . TYR Axp A . ? -19.285 8.062 -7.596 1 0 ? 89 A 1 +ATOM 1452 O OH . TYR Axp A . ? -19.682 8.541 -8.824 1 0 ? 89 A 1 +ATOM 1453 H H . TYR Axp A . ? -20.195 7.676 -2.259 1 0 ? 89 A 1 +ATOM 1454 H HA . TYR Axp A . ? -19.476 5.001 -3.44 1 0 ? 89 A 1 +ATOM 1455 H 1HB . TYR Axp A . ? -17.639 7.386 -3.172 1 0 ? 89 A 1 +ATOM 1456 H 2HB . TYR Axp A . ? -17.277 5.805 -3.907 1 0 ? 89 A 1 +ATOM 1457 H HD1 . TYR Axp A . ? -18.509 9.139 -4.491 1 0 ? 89 A 1 +ATOM 1458 H HD2 . TYR Axp A . ? -18.546 5.163 -6.032 1 0 ? 89 A 1 +ATOM 1459 H HE1 . TYR Axp A . ? -19.226 10.008 -6.698 1 0 ? 89 A 1 +ATOM 1460 H HE2 . TYR Axp A . ? -19.261 6.013 -8.24 1 0 ? 89 A 1 +ATOM 1461 H HH . TYR Axp A . ? -19.793 7.848 -9.479 1 0 ? 89 A 1 +ATOM 1462 N N . PRO Axp A . ? -19.369 4.581 -0.952 1 0 ? 90 A 1 +ATOM 1463 C CA . PRO Axp A . ? -18.995 4.102 0.374 1 0 ? 90 A 1 +ATOM 1464 C C . PRO Axp A . ? -17.745 3.233 0.313 1 0 ? 90 A 1 +ATOM 1465 O O . PRO Axp A . ? -17.143 2.924 1.341 1 0 ? 90 A 1 +ATOM 1466 C CB . PRO Axp A . ? -20.222 3.317 0.847 1 0 ? 90 A 1 +ATOM 1467 C CG . PRO Axp A . ? -20.881 2.863 -0.412 1 0 ? 90 A 1 +ATOM 1468 C CD . PRO Axp A . ? -20.656 3.974 -1.402 1 0 ? 90 A 1 +ATOM 1469 H HA . PRO Axp A . ? -18.731 4.929 1.035 1 0 ? 90 A 1 +ATOM 1470 H 1HB . PRO Axp A . ? -19.935 2.462 1.477 1 0 ? 90 A 1 +ATOM 1471 H 2HB . PRO Axp A . ? -20.897 3.947 1.446 1 0 ? 90 A 1 +ATOM 1472 H 1HG . PRO Axp A . ? -20.445 1.919 -0.77 1 0 ? 90 A 1 +ATOM 1473 H 2HG . PRO Axp A . ? -21.955 2.683 -0.255 1 0 ? 90 A 1 +ATOM 1474 H 1HD . PRO Axp A . ? -20.578 3.602 -2.434 1 0 ? 90 A 1 +ATOM 1475 H 2HD . PRO Axp A . ? -21.47 4.714 -1.389 1 0 ? 90 A 1 +ATOM 1476 N N . LYS Axp A . ? -17.36 2.845 -0.897 1 0 ? 91 A 1 +ATOM 1477 C CA . LYS Axp A . ? -16.209 1.972 -1.09 1 0 ? 91 A 1 +ATOM 1478 C C . LYS Axp A . ? -14.904 2.724 -0.864 1 0 ? 91 A 1 +ATOM 1479 O O . LYS Axp A . ? -13.849 2.116 -0.677 1 0 ? 91 A 1 +ATOM 1480 C CB . LYS Axp A . ? -16.228 1.362 -2.493 1 0 ? 91 A 1 +ATOM 1481 C CG . LYS Axp A . ? -17.375 0.392 -2.741 1 0 ? 91 A 1 +ATOM 1482 C CD . LYS Axp A . ? -17.333 -0.165 -4.156 1 0 ? 91 A 1 +ATOM 1483 C CE . LYS Axp A . ? -18.462 -1.155 -4.397 1 0 ? 91 A 1 +ATOM 1484 N NZ . LYS Axp A . ? -18.438 -1.702 -5.78 1 0 ? 91 A 1 +ATOM 1485 H H . LYS Axp A . ? -17.878 3.16 -1.704 1 0 ? 91 A 1 +ATOM 1486 H HA . LYS Axp A . ? -16.196 1.165 -0.357 1 0 ? 91 A 1 +ATOM 1487 H 1HB . LYS Axp A . ? -16.293 2.189 -3.2 1 0 ? 91 A 1 +ATOM 1488 H 2HB . LYS Axp A . ? -15.279 0.843 -2.629 1 0 ? 91 A 1 +ATOM 1489 H 1HG . LYS Axp A . ? -17.297 -0.427 -2.025 1 0 ? 91 A 1 +ATOM 1490 H 2HG . LYS Axp A . ? -18.315 0.92 -2.586 1 0 ? 91 A 1 +ATOM 1491 H 1HD . LYS Axp A . ? -17.421 0.665 -4.859 1 0 ? 91 A 1 +ATOM 1492 H 2HD . LYS Axp A . ? -16.375 -0.664 -4.305 1 0 ? 91 A 1 +ATOM 1493 H 1HE . LYS Axp A . ? -18.36 -1.971 -3.682 1 0 ? 91 A 1 +ATOM 1494 H 2HE . LYS Axp A . ? -19.409 -0.641 -4.227 1 0 ? 91 A 1 +ATOM 1495 H 1HZ . LYS Axp A . ? -19.202 -2.353 -5.898 1 0 ? 91 A 1 +ATOM 1496 H 2HZ . LYS Axp A . ? -18.534 -0.946 -6.444 1 0 ? 91 A 1 +ATOM 1497 H 3HZ . LYS Axp A . ? -17.562 -2.179 -5.938 1 0 ? 91 A 1 +ATOM 1498 N N . VAL Axp A . ? -14.98 4.051 -0.885 1 0 ? 92 A 1 +ATOM 1499 C CA . VAL Axp A . ? -13.793 4.888 -0.756 1 0 ? 92 A 1 +ATOM 1500 C C . VAL Axp A . ? -13.896 5.812 0.449 1 0 ? 92 A 1 +ATOM 1501 O O . VAL Axp A . ? -14.966 5.96 1.04 1 0 ? 92 A 1 +ATOM 1502 C CB . VAL Axp A . ? -13.561 5.736 -2.021 1 0 ? 92 A 1 +ATOM 1503 C CG1 . VAL Axp A . ? -13.4 4.84 -3.24 1 0 ? 92 A 1 +ATOM 1504 C CG2 . VAL Axp A . ? -14.709 6.712 -2.227 1 0 ? 92 A 1 +ATOM 1505 H H . VAL Axp A . ? -15.883 4.49 -0.99 1 0 ? 92 A 1 +ATOM 1506 H HA . VAL Axp A . ? -12.9 4.286 -0.574 1 0 ? 92 A 1 +ATOM 1507 H HB . VAL Axp A . ? -12.659 6.333 -1.887 1 0 ? 92 A 1 +ATOM 1508 H 1HG1 . VAL Axp A . ? -13.236 5.456 -4.125 1 0 ? 92 A 1 +ATOM 1509 H 2HG1 . VAL Axp A . ? -12.546 4.179 -3.096 1 0 ? 92 A 1 +ATOM 1510 H 3HG1 . VAL Axp A . ? -14.302 4.245 -3.376 1 0 ? 92 A 1 +ATOM 1511 H 1HG2 . VAL Axp A . ? -14.529 7.303 -3.124 1 0 ? 92 A 1 +ATOM 1512 H 2HG2 . VAL Axp A . ? -15.641 6.158 -2.339 1 0 ? 92 A 1 +ATOM 1513 H 3HG2 . VAL Axp A . ? -14.783 7.375 -1.365 1 0 ? 92 A 1 +ATOM 1514 N N . GLU Axp A . ? -12.777 6.429 0.812 1 0 ? 93 A 1 +ATOM 1515 C CA . GLU Axp A . ? -12.728 7.303 1.979 1 0 ? 93 A 1 +ATOM 1516 C C . GLU Axp A . ? -12.798 8.768 1.574 1 0 ? 93 A 1 +ATOM 1517 O O . GLU Axp A . ? -12.259 9.161 0.537 1 0 ? 93 A 1 +ATOM 1518 C CB . GLU Axp A . ? -11.458 7.044 2.791 1 0 ? 93 A 1 +ATOM 1519 C CG . GLU Axp A . ? -11.404 5.675 3.455 1 0 ? 93 A 1 +ATOM 1520 C CD . GLU Axp A . ? -12.462 5.541 4.516 1 0 ? 93 A 1 +ATOM 1521 O OE1 . GLU Axp A . ? -12.474 6.341 5.42 1 0 ? 93 A 1 +ATOM 1522 O OE2 . GLU Axp A . ? -13.324 4.708 4.363 1 0 ? 93 A 1 +ATOM 1523 H H . GLU Axp A . ? -11.94 6.291 0.267 1 0 ? 93 A 1 +ATOM 1524 H HA . GLU Axp A . ? -13.594 7.149 2.626 1 0 ? 93 A 1 +ATOM 1525 H 1HB . GLU Axp A . ? -10.615 7.148 2.107 1 0 ? 93 A 1 +ATOM 1526 H 2HB . GLU Axp A . ? -11.404 7.82 3.555 1 0 ? 93 A 1 +ATOM 1527 H 1HG . GLU Axp A . ? -11.49 4.848 2.751 1 0 ? 93 A 1 +ATOM 1528 H 2HG . GLU Axp A . ? -10.419 5.653 3.92 1 0 ? 93 A 1 +ATOM 1529 N N . THR Axp A . ? -13.461 9.574 2.395 1 0 ? 94 A 1 +ATOM 1530 C CA . THR Axp A . ? -13.499 11.017 2.187 1 0 ? 94 A 1 +ATOM 1531 C C . THR Axp A . ? -13.094 11.767 3.448 1 0 ? 94 A 1 +ATOM 1532 O O . THR Axp A . ? -13.439 11.364 4.558 1 0 ? 94 A 1 +ATOM 1533 C CB . THR Axp A . ? -14.899 11.488 1.75 1 0 ? 94 A 1 +ATOM 1534 O OG1 . THR Axp A . ? -15.807 11.385 2.855 1 0 ? 94 A 1 +ATOM 1535 C CG2 . THR Axp A . ? -15.412 10.639 0.597 1 0 ? 94 A 1 +ATOM 1536 H H . THR Axp A . ? -13.953 9.178 3.182 1 0 ? 94 A 1 +ATOM 1537 H HA . THR Axp A . ? -12.778 11.327 1.432 1 0 ? 94 A 1 +ATOM 1538 H HB . THR Axp A . ? -14.84 12.529 1.436 1 0 ? 94 A 1 +ATOM 1539 H HG1 . THR Axp A . ? -16.653 11.767 2.61 1 0 ? 94 A 1 +ATOM 1540 H 1HG2 . THR Axp A . ? -16.401 10.987 0.302 1 0 ? 94 A 1 +ATOM 1541 H 2HG2 . THR Axp A . ? -14.729 10.725 -0.248 1 0 ? 94 A 1 +ATOM 1542 H 3HG2 . THR Axp A . ? -15.472 9.598 0.911 1 0 ? 94 A 1 +ATOM 1543 N N . ARG Axp A . ? -12.355 12.859 3.269 1 0 ? 95 A 1 +ATOM 1544 C CA . ARG Axp A . ? -11.865 13.645 4.395 1 0 ? 95 A 1 +ATOM 1545 C C . ARG Axp A . ? -11.974 15.138 4.112 1 0 ? 95 A 1 +ATOM 1546 O O . ARG Axp A . ? -12.042 15.556 2.957 1 0 ? 95 A 1 +ATOM 1547 C CB . ARG Axp A . ? -10.451 13.256 4.796 1 0 ? 95 A 1 +ATOM 1548 C CG . ARG Axp A . ? -10.287 11.813 5.246 1 0 ? 95 A 1 +ATOM 1549 C CD . ARG Axp A . ? -10.92 11.503 6.553 1 0 ? 95 A 1 +ATOM 1550 N NE . ARG Axp A . ? -10.63 10.172 7.063 1 0 ? 95 A 1 +ATOM 1551 C CZ . ARG Axp A . ? -11.255 9.047 6.664 1 0 ? 95 A 1 +ATOM 1552 N NH1 . ARG Axp A . ? -12.228 9.089 5.781 1 0 ? 95 A 1 +ATOM 1553 N NH2 . ARG Axp A . ? -10.879 7.9 7.203 1 0 ? 95 A 1 +ATOM 1554 H H . ARG Axp A . ? -12.128 13.15 2.33 1 0 ? 95 A 1 +ATOM 1555 H HA . ARG Axp A . ? -12.483 13.453 5.276 1 0 ? 95 A 1 +ATOM 1556 H 1HB . ARG Axp A . ? -9.814 13.438 3.932 1 0 ? 95 A 1 +ATOM 1557 H 2HB . ARG Axp A . ? -10.157 13.92 5.61 1 0 ? 95 A 1 +ATOM 1558 H 1HG . ARG Axp A . ? -10.734 11.162 4.493 1 0 ? 95 A 1 +ATOM 1559 H 2HG . ARG Axp A . ? -9.221 11.595 5.328 1 0 ? 95 A 1 +ATOM 1560 H 1HD . ARG Axp A . ? -10.57 12.22 7.295 1 0 ? 95 A 1 +ATOM 1561 H 2HD . ARG Axp A . ? -12.001 11.585 6.452 1 0 ? 95 A 1 +ATOM 1562 H HE . ARG Axp A . ? -9.955 9.882 7.758 1 0 ? 95 A 1 +ATOM 1563 H 1HH1 . ARG Axp A . ? -12.516 9.976 5.393 1 0 ? 95 A 1 +ATOM 1564 H 2HH1 . ARG Axp A . ? -12.683 8.235 5.496 1 0 ? 95 A 1 +ATOM 1565 H 1HH2 . ARG Axp A . ? -10.141 7.887 7.893 1 0 ? 95 A 1 +ATOM 1566 H 2HH2 . ARG Axp A . ? -11.331 7.042 6.922 1 0 ? 95 A 1 +ATOM 1567 N N . ARG Axp A . ? -11.991 15.938 5.173 1 0 ? 96 A 1 +ATOM 1568 C CA . ARG Axp A . ? -12.077 17.386 5.039 1 0 ? 96 A 1 +ATOM 1569 C C . ARG Axp A . ? -10.717 17.994 4.714 1 0 ? 96 A 1 +ATOM 1570 O O . ARG Axp A . ? -9.711 17.652 5.335 1 0 ? 96 A 1 +ATOM 1571 C CB . ARG Axp A . ? -12.7 18.037 6.266 1 0 ? 96 A 1 +ATOM 1572 C CG . ARG Axp A . ? -13.242 19.439 6.039 1 0 ? 96 A 1 +ATOM 1573 C CD . ARG Axp A . ? -13.972 20.009 7.201 1 0 ? 96 A 1 +ATOM 1574 N NE . ARG Axp A . ? -13.117 20.485 8.276 1 0 ? 96 A 1 +ATOM 1575 C CZ . ARG Axp A . ? -13.563 20.982 9.446 1 0 ? 96 A 1 +ATOM 1576 N NH1 . ARG Axp A . ? -14.85 21.106 9.682 1 0 ? 96 A 1 +ATOM 1577 N NH2 . ARG Axp A . ? -12.671 21.366 10.342 1 0 ? 96 A 1 +ATOM 1578 H H . ARG Axp A . ? -11.94 15.531 6.095 1 0 ? 96 A 1 +ATOM 1579 H HA . ARG Axp A . ? -12.737 17.642 4.208 1 0 ? 96 A 1 +ATOM 1580 H 1HB . ARG Axp A . ? -13.51 17.387 6.594 1 0 ? 96 A 1 +ATOM 1581 H 2HB . ARG Axp A . ? -11.927 18.071 7.034 1 0 ? 96 A 1 +ATOM 1582 H 1HG . ARG Axp A . ? -12.407 20.102 5.81 1 0 ? 96 A 1 +ATOM 1583 H 2HG . ARG Axp A . ? -13.927 19.413 5.191 1 0 ? 96 A 1 +ATOM 1584 H 1HD . ARG Axp A . ? -14.572 20.853 6.863 1 0 ? 96 A 1 +ATOM 1585 H 2HD . ARG Axp A . ? -14.625 19.243 7.618 1 0 ? 96 A 1 +ATOM 1586 H HE . ARG Axp A . ? -12.107 20.522 8.328 1 0 ? 96 A 1 +ATOM 1587 H 1HH1 . ARG Axp A . ? -15.52 20.825 8.979 1 0 ? 96 A 1 +ATOM 1588 H 2HH1 . ARG Axp A . ? -15.165 21.481 10.565 1 0 ? 96 A 1 +ATOM 1589 H 1HH2 . ARG Axp A . ? -11.685 21.28 10.137 1 0 ? 96 A 1 +ATOM 1590 H 2HH2 . ARG Axp A . ? -12.978 21.742 11.226 1 0 ? 96 A 1 +ATOM 1591 N N . ALA Axp A . ? -10.695 18.892 3.736 1 0 ? 97 A 1 +ATOM 1592 C CA . ALA Axp A . ? -9.456 19.541 3.322 1 0 ? 97 A 1 +ATOM 1593 C C . ALA Axp A . ? -9.697 21.004 2.966 1 0 ? 97 A 1 +ATOM 1594 O O . ALA Axp A . ? -9.714 21.37 1.79 1 0 ? 97 A 1 +ATOM 1595 C CB . ALA Axp A . ? -8.836 18.801 2.147 1 0 ? 97 A 1 +ATOM 1596 H H . ALA Axp A . ? -11.558 19.131 3.266 1 0 ? 97 A 1 +ATOM 1597 H HA . ALA Axp A . ? -8.732 19.57 4.137 1 0 ? 97 A 1 +ATOM 1598 H 1HB . ALA Axp A . ? -7.913 19.298 1.851 1 0 ? 97 A 1 +ATOM 1599 H 2HB . ALA Axp A . ? -8.616 17.774 2.439 1 0 ? 97 A 1 +ATOM 1600 H 3HB . ALA Axp A . ? -9.532 18.799 1.309 1 0 ? 97 A 1 +ATOM 1601 N N . GLN Axp A . ? -9.88 21.836 3.985 1 0 ? 98 A 1 +ATOM 1602 C CA . GLN Axp A . ? -10.057 23.269 3.784 1 0 ? 98 A 1 +ATOM 1603 C C . GLN Axp A . ? -8.744 24.017 3.964 1 0 ? 98 A 1 +ATOM 1604 O O . GLN Axp A . ? -8.683 25.234 3.79 1 0 ? 98 A 1 +ATOM 1605 C CB . GLN Axp A . ? -11.103 23.822 4.755 1 0 ? 98 A 1 +ATOM 1606 C CG . GLN Axp A . ? -12.5 23.258 4.555 1 0 ? 98 A 1 +ATOM 1607 C CD . GLN Axp A . ? -13.504 23.836 5.533 1 0 ? 98 A 1 +ATOM 1608 O OE1 . GLN Axp A . ? -13.142 24.583 6.446 1 0 ? 98 A 1 +ATOM 1609 N NE2 . GLN Axp A . ? -14.772 23.49 5.35 1 0 ? 98 A 1 +ATOM 1610 H H . GLN Axp A . ? -9.897 21.465 4.924 1 0 ? 98 A 1 +ATOM 1611 H HA . GLN Axp A . ? -10.497 23.518 2.814 1 0 ? 98 A 1 +ATOM 1612 H 1HB . GLN Axp A . ? -10.753 23.591 5.761 1 0 ? 98 A 1 +ATOM 1613 H 2HB . GLN Axp A . ? -11.12 24.904 4.617 1 0 ? 98 A 1 +ATOM 1614 H 1HG . GLN Axp A . ? -12.978 23.203 3.577 1 0 ? 98 A 1 +ATOM 1615 H 2HG . GLN Axp A . ? -12.235 22.253 4.885 1 0 ? 98 A 1 +ATOM 1616 H 1HE2 . GLN Axp A . ? -15.481 23.84 5.965 1 0 ? 98 A 1 +ATOM 1617 H 2HE2 . GLN Axp A . ? -15.022 22.88 4.598 1 0 ? 98 A 1 +ATOM 1618 N N . ASP Axp A . ? -7.695 23.282 4.315 1 0 ? 99 A 1 +ATOM 1619 C CA . ASP Axp A . ? -6.362 23.861 4.438 1 0 ? 99 A 1 +ATOM 1620 C C . ASP Axp A . ? -5.285 22.785 4.361 1 0 ? 99 A 1 +ATOM 1621 O O . ASP Axp A . ? -5.558 21.605 4.58 1 0 ? 99 A 1 +ATOM 1622 C CB . ASP Axp A . ? -6.234 24.641 5.749 1 0 ? 99 A 1 +ATOM 1623 C CG . ASP Axp A . ? -5.126 25.686 5.754 1 0 ? 99 A 1 +ATOM 1624 O OD1 . ASP Axp A . ? -4.462 25.824 4.754 1 0 ? 99 A 1 +ATOM 1625 O OD2 . ASP Axp A . ? -5.055 26.442 6.693 1 0 ? 99 A 1 +ATOM 1626 H H . ASP Axp A . ? -7.823 22.298 4.503 1 0 ? 99 A 1 +ATOM 1627 H HA . ASP Axp A . ? -6.177 24.544 3.607 1 0 ? 99 A 1 +ATOM 1628 H 1HB . ASP Axp A . ? -7.168 25.1 6.074 1 0 ? 99 A 1 +ATOM 1629 H 2HB . ASP Axp A . ? -5.971 23.83 6.429 1 0 ? 99 A 1 +ATOM 1630 N N . LYS Axp A . ? -4.063 23.2 4.048 1 0 ? 100 A 1 +ATOM 1631 C CA . LYS Axp A . ? -2.954 22.266 3.884 1 0 ? 100 A 1 +ATOM 1632 C C . LYS Axp A . ? -2.706 21.478 5.165 1 0 ? 100 A 1 +ATOM 1633 O O . LYS Axp A . ? -2.167 20.371 5.129 1 0 ? 100 A 1 +ATOM 1634 C CB . LYS Axp A . ? -1.683 23.01 3.469 1 0 ? 100 A 1 +ATOM 1635 C CG . LYS Axp A . ? -1.117 23.933 4.539 1 0 ? 100 A 1 +ATOM 1636 C CD . LYS Axp A . ? 0.118 24.668 4.038 1 0 ? 100 A 1 +ATOM 1637 C CE . LYS Axp A . ? 0.724 25.54 5.128 1 0 ? 100 A 1 +ATOM 1638 N NZ . LYS Axp A . ? 1.993 26.179 4.688 1 0 ? 100 A 1 +ATOM 1639 H H . LYS Axp A . ? -3.895 24.187 3.923 1 0 ? 100 A 1 +ATOM 1640 H HA . LYS Axp A . ? -3.198 21.536 3.113 1 0 ? 100 A 1 +ATOM 1641 H 1HB . LYS Axp A . ? -0.941 22.254 3.212 1 0 ? 100 A 1 +ATOM 1642 H 2HB . LYS Axp A . ? -1.929 23.592 2.581 1 0 ? 100 A 1 +ATOM 1643 H 1HG . LYS Axp A . ? -1.885 24.657 4.814 1 0 ? 100 A 1 +ATOM 1644 H 2HG . LYS Axp A . ? -0.855 23.334 5.41 1 0 ? 100 A 1 +ATOM 1645 H 1HD . LYS Axp A . ? 0.852 23.931 3.711 1 0 ? 100 A 1 +ATOM 1646 H 2HD . LYS Axp A . ? -0.169 25.293 3.192 1 0 ? 100 A 1 +ATOM 1647 H 1HE . LYS Axp A . ? 0.001 26.312 5.39 1 0 ? 100 A 1 +ATOM 1648 H 2HE . LYS Axp A . ? 0.916 24.914 5.999 1 0 ? 100 A 1 +ATOM 1649 H 1HZ . LYS Axp A . ? 2.362 26.747 5.438 1 0 ? 100 A 1 +ATOM 1650 H 2HZ . LYS Axp A . ? 2.665 25.464 4.446 1 0 ? 100 A 1 +ATOM 1651 H 3HZ . LYS Axp A . ? 1.816 26.761 3.881 1 0 ? 100 A 1 +ATOM 1652 N N . GLU Axp A . ? -3.101 22.053 6.297 1 0 ? 101 A 1 +ATOM 1653 C CA . GLU Axp A . ? -2.986 21.374 7.58 1 0 ? 101 A 1 +ATOM 1654 C C . GLU Axp A . ? -3.95 20.198 7.669 1 0 ? 101 A 1 +ATOM 1655 O O . GLU Axp A . ? -3.609 19.143 8.206 1 0 ? 101 A 1 +ATOM 1656 C CB . GLU Axp A . ? -3.24 22.352 8.729 1 0 ? 101 A 1 +ATOM 1657 C CG . GLU Axp A . ? -2.172 23.426 8.889 1 0 ? 101 A 1 +ATOM 1658 C CD . GLU Axp A . ? -0.819 22.818 9.133 1 0 ? 101 A 1 +ATOM 1659 O OE1 . GLU Axp A . ? -0.713 21.979 9.996 1 0 ? 101 A 1 +ATOM 1660 O OE2 . GLU Axp A . ? 0.084 23.108 8.384 1 0 ? 101 A 1 +ATOM 1661 H H . GLU Axp A . ? -3.488 22.985 6.264 1 0 ? 101 A 1 +ATOM 1662 H HA . GLU Axp A . ? -1.983 20.962 7.694 1 0 ? 101 A 1 +ATOM 1663 H 1HB . GLU Axp A . ? -4.204 22.826 8.536 1 0 ? 101 A 1 +ATOM 1664 H 2HB . GLU Axp A . ? -3.302 21.762 9.643 1 0 ? 101 A 1 +ATOM 1665 H 1HG . GLU Axp A . ? -2.115 24.11 8.043 1 0 ? 101 A 1 +ATOM 1666 H 2HG . GLU Axp A . ? -2.49 23.972 9.776 1 0 ? 101 A 1 +ATOM 1667 N N . GLU Axp A . ? -5.154 20.385 7.14 1 0 ? 102 A 1 +ATOM 1668 C CA . GLU Axp A . ? -6.162 19.332 7.138 1 0 ? 102 A 1 +ATOM 1669 C C . GLU Axp A . ? -5.855 18.277 6.083 1 0 ? 102 A 1 +ATOM 1670 O O . GLU Axp A . ? -6.187 17.103 6.247 1 0 ? 102 A 1 +ATOM 1671 C CB . GLU Axp A . ? -7.553 19.924 6.902 1 0 ? 102 A 1 +ATOM 1672 C CG . GLU Axp A . ? -8.064 20.801 8.036 1 0 ? 102 A 1 +ATOM 1673 C CD . GLU Axp A . ? -9.535 21.076 7.894 1 0 ? 102 A 1 +ATOM 1674 O OE1 . GLU Axp A . ? -9.944 21.484 6.834 1 0 ? 102 A 1 +ATOM 1675 O OE2 . GLU Axp A . ? -10.267 20.772 8.807 1 0 ? 102 A 1 +ATOM 1676 H H . GLU Axp A . ? -5.378 21.281 6.729 1 0 ? 102 A 1 +ATOM 1677 H HA . GLU Axp A . ? -6.162 18.818 8.1 1 0 ? 102 A 1 +ATOM 1678 H 1HB . GLU Axp A . ? -7.498 20.512 5.986 1 0 ? 102 A 1 +ATOM 1679 H 2HB . GLU Axp A . ? -8.235 19.086 6.756 1 0 ? 102 A 1 +ATOM 1680 H 1HG . GLU Axp A . ? -7.867 20.39 9.025 1 0 ? 102 A 1 +ATOM 1681 H 2HG . GLU Axp A . ? -7.508 21.729 7.913 1 0 ? 102 A 1 +ATOM 1682 N N . VAL Axp A . ? -5.216 18.702 4.996 1 0 ? 103 A 1 +ATOM 1683 C CA . VAL Axp A . ? -4.727 17.774 3.983 1 0 ? 103 A 1 +ATOM 1684 C C . VAL Axp A . ? -3.667 16.844 4.556 1 0 ? 103 A 1 +ATOM 1685 O O . VAL Axp A . ? -3.714 15.632 4.346 1 0 ? 103 A 1 +ATOM 1686 C CB . VAL Axp A . ? -4.141 18.519 2.769 1 0 ? 103 A 1 +ATOM 1687 C CG1 . VAL Axp A . ? -3.458 17.542 1.824 1 0 ? 103 A 1 +ATOM 1688 C CG2 . VAL Axp A . ? -5.23 19.291 2.04 1 0 ? 103 A 1 +ATOM 1689 H H . VAL Axp A . ? -5.066 19.692 4.871 1 0 ? 103 A 1 +ATOM 1690 H HA . VAL Axp A . ? -5.545 17.14 3.638 1 0 ? 103 A 1 +ATOM 1691 H HB . VAL Axp A . ? -3.414 19.252 3.121 1 0 ? 103 A 1 +ATOM 1692 H 1HG1 . VAL Axp A . ? -3.048 18.086 0.972 1 0 ? 103 A 1 +ATOM 1693 H 2HG1 . VAL Axp A . ? -2.651 17.031 2.349 1 0 ? 103 A 1 +ATOM 1694 H 3HG1 . VAL Axp A . ? -4.183 16.81 1.471 1 0 ? 103 A 1 +ATOM 1695 H 1HG2 . VAL Axp A . ? -4.798 19.812 1.186 1 0 ? 103 A 1 +ATOM 1696 H 2HG2 . VAL Axp A . ? -5.996 18.597 1.693 1 0 ? 103 A 1 +ATOM 1697 H 3HG2 . VAL Axp A . ? -5.678 20.017 2.718 1 0 ? 103 A 1 +ATOM 1698 N N . LYS Axp A . ? -2.711 17.417 5.277 1 0 ? 104 A 1 +ATOM 1699 C CA . LYS Axp A . ? -1.648 16.637 5.899 1 0 ? 104 A 1 +ATOM 1700 C C . LYS Axp A . ? -2.216 15.615 6.877 1 0 ? 104 A 1 +ATOM 1701 O O . LYS Axp A . ? -1.804 14.455 6.886 1 0 ? 104 A 1 +ATOM 1702 C CB . LYS Axp A . ? -0.657 17.557 6.614 1 0 ? 104 A 1 +ATOM 1703 C CG . LYS Axp A . ? 0.376 18.201 5.699 1 0 ? 104 A 1 +ATOM 1704 C CD . LYS Axp A . ? 1.436 18.945 6.498 1 0 ? 104 A 1 +ATOM 1705 C CE . LYS Axp A . ? 0.911 20.28 7.006 1 0 ? 104 A 1 +ATOM 1706 N NZ . LYS Axp A . ? 1.982 21.094 7.641 1 0 ? 104 A 1 +ATOM 1707 H H . LYS Axp A . ? -2.72 18.419 5.398 1 0 ? 104 A 1 +ATOM 1708 H HA . LYS Axp A . ? -1.11 16.072 5.137 1 0 ? 104 A 1 +ATOM 1709 H 1HB . LYS Axp A . ? -1.241 18.335 7.106 1 0 ? 104 A 1 +ATOM 1710 H 2HB . LYS Axp A . ? -0.148 16.955 7.368 1 0 ? 104 A 1 +ATOM 1711 H 1HG . LYS Axp A . ? 0.851 17.417 5.107 1 0 ? 104 A 1 +ATOM 1712 H 2HG . LYS Axp A . ? -0.135 18.897 5.035 1 0 ? 104 A 1 +ATOM 1713 H 1HD . LYS Axp A . ? 1.732 18.324 7.345 1 0 ? 104 A 1 +ATOM 1714 H 2HD . LYS Axp A . ? 2.299 19.116 5.855 1 0 ? 104 A 1 +ATOM 1715 H 1HE . LYS Axp A . ? 0.492 20.826 6.162 1 0 ? 104 A 1 +ATOM 1716 H 2HE . LYS Axp A . ? 0.125 20.083 7.735 1 0 ? 104 A 1 +ATOM 1717 H 1HZ . LYS Axp A . ? 1.594 21.969 7.964 1 0 ? 104 A 1 +ATOM 1718 H 2HZ . LYS Axp A . ? 2.371 20.588 8.425 1 0 ? 104 A 1 +ATOM 1719 H 3HZ . LYS Axp A . ? 2.71 21.278 6.965 1 0 ? 104 A 1 +ATOM 1720 N N . ASP Axp A . ? -3.162 16.053 7.699 1 0 ? 105 A 1 +ATOM 1721 C CA . ASP Axp A . ? -3.782 15.178 8.686 1 0 ? 105 A 1 +ATOM 1722 C C . ASP Axp A . ? -4.528 14.032 8.015 1 0 ? 105 A 1 +ATOM 1723 O O . ASP Axp A . ? -4.402 12.876 8.42 1 0 ? 105 A 1 +ATOM 1724 C CB . ASP Axp A . ? -4.736 15.973 9.582 1 0 ? 105 A 1 +ATOM 1725 C CG . ASP Axp A . ? -4.043 16.89 10.581 1 0 ? 105 A 1 +ATOM 1726 O OD1 . ASP Axp A . ? -2.855 16.756 10.757 1 0 ? 105 A 1 +ATOM 1727 O OD2 . ASP Axp A . ? -4.669 17.815 11.041 1 0 ? 105 A 1 +ATOM 1728 H H . ASP Axp A . ? -3.458 17.016 7.64 1 0 ? 105 A 1 +ATOM 1729 H HA . ASP Axp A . ? -3.016 14.725 9.313 1 0 ? 105 A 1 +ATOM 1730 H 1HB . ASP Axp A . ? -5.483 16.539 9.027 1 0 ? 105 A 1 +ATOM 1731 H 2HB . ASP Axp A . ? -5.222 15.155 10.116 1 0 ? 105 A 1 +ATOM 1732 N N . ALA Axp A . ? -5.306 14.358 6.988 1 0 ? 106 A 1 +ATOM 1733 C CA . ALA Axp A . ? -6.1 13.363 6.282 1 0 ? 106 A 1 +ATOM 1734 C C . ALA Axp A . ? -5.208 12.351 5.573 1 0 ? 106 A 1 +ATOM 1735 O O . ALA Axp A . ? -5.468 11.148 5.611 1 0 ? 106 A 1 +ATOM 1736 C CB . ALA Axp A . ? -7.035 14.039 5.29 1 0 ? 106 A 1 +ATOM 1737 H H . ALA Axp A . ? -5.347 15.324 6.691 1 0 ? 106 A 1 +ATOM 1738 H HA . ALA Axp A . ? -6.703 12.798 6.994 1 0 ? 106 A 1 +ATOM 1739 H 1HB . ALA Axp A . ? -7.622 13.282 4.77 1 0 ? 106 A 1 +ATOM 1740 H 2HB . ALA Axp A . ? -7.704 14.714 5.822 1 0 ? 106 A 1 +ATOM 1741 H 3HB . ALA Axp A . ? -6.449 14.604 4.566 1 0 ? 106 A 1 +ATOM 1742 N N . VAL Axp A . ? -4.16 12.845 4.924 1 0 ? 107 A 1 +ATOM 1743 C CA . VAL Axp A . ? -3.23 11.985 4.201 1 0 ? 107 A 1 +ATOM 1744 C C . VAL Axp A . ? -2.458 11.082 5.155 1 0 ? 107 A 1 +ATOM 1745 O O . VAL Axp A . ? -2.29 9.892 4.899 1 0 ? 107 A 1 +ATOM 1746 C CB . VAL Axp A . ? -2.23 12.809 3.368 1 0 ? 107 A 1 +ATOM 1747 C CG1 . VAL Axp A . ? -1.109 11.921 2.851 1 0 ? 107 A 1 +ATOM 1748 C CG2 . VAL Axp A . ? -2.94 13.497 2.211 1 0 ? 107 A 1 +ATOM 1749 H H . VAL Axp A . ? -4.002 13.843 4.932 1 0 ? 107 A 1 +ATOM 1750 H HA . VAL Axp A . ? -3.769 11.302 3.548 1 0 ? 107 A 1 +ATOM 1751 H HB . VAL Axp A . ? -1.811 13.596 3.995 1 0 ? 107 A 1 +ATOM 1752 H 1HG1 . VAL Axp A . ? -0.411 12.52 2.264 1 0 ? 107 A 1 +ATOM 1753 H 2HG1 . VAL Axp A . ? -0.582 11.473 3.693 1 0 ? 107 A 1 +ATOM 1754 H 3HG1 . VAL Axp A . ? -1.527 11.135 2.223 1 0 ? 107 A 1 +ATOM 1755 H 1HG2 . VAL Axp A . ? -2.219 14.075 1.634 1 0 ? 107 A 1 +ATOM 1756 H 2HG2 . VAL Axp A . ? -3.401 12.746 1.57 1 0 ? 107 A 1 +ATOM 1757 H 3HG2 . VAL Axp A . ? -3.71 14.163 2.601 1 0 ? 107 A 1 +ATOM 1758 N N . GLU Axp A . ? -1.992 11.658 6.259 1 0 ? 108 A 1 +ATOM 1759 C CA . GLU Axp A . ? -1.272 10.897 7.272 1 0 ? 108 A 1 +ATOM 1760 C C . GLU Axp A . ? -2.098 9.72 7.772 1 0 ? 108 A 1 +ATOM 1761 O O . GLU Axp A . ? -1.606 8.594 7.856 1 0 ? 108 A 1 +ATOM 1762 C CB . GLU Axp A . ? -0.884 11.801 8.445 1 0 ? 108 A 1 +ATOM 1763 C CG . GLU Axp A . ? -0.12 11.095 9.556 1 0 ? 108 A 1 +ATOM 1764 C CD . GLU Axp A . ? 0.284 12.058 10.638 1 0 ? 108 A 1 +ATOM 1765 O OE1 . GLU Axp A . ? 0.042 13.231 10.483 1 0 ? 108 A 1 +ATOM 1766 O OE2 . GLU Axp A . ? 0.733 11.611 11.667 1 0 ? 108 A 1 +ATOM 1767 H H . GLU Axp A . ? -2.145 12.648 6.4 1 0 ? 108 A 1 +ATOM 1768 H HA . GLU Axp A . ? -0.362 10.478 6.843 1 0 ? 108 A 1 +ATOM 1769 H 1HB . GLU Axp A . ? -0.27 12.604 8.037 1 0 ? 108 A 1 +ATOM 1770 H 2HB . GLU Axp A . ? -1.808 12.216 8.846 1 0 ? 108 A 1 +ATOM 1771 H 1HG . GLU Axp A . ? -0.668 10.263 9.998 1 0 ? 108 A 1 +ATOM 1772 H 2HG . GLU Axp A . ? 0.77 10.717 9.056 1 0 ? 108 A 1 +ATOM 1773 N N . GLU Axp A . ? -3.357 9.986 8.102 1 0 ? 109 A 1 +ATOM 1774 C CA . GLU Axp A . ? -4.275 8.935 8.528 1 0 ? 109 A 1 +ATOM 1775 C C . GLU Axp A . ? -4.443 7.879 7.446 1 0 ? 109 A 1 +ATOM 1776 O O . GLU Axp A . ? -4.4 6.68 7.724 1 0 ? 109 A 1 +ATOM 1777 C CB . GLU Axp A . ? -5.637 9.529 8.897 1 0 ? 109 A 1 +ATOM 1778 C CG . GLU Axp A . ? -6.666 8.505 9.355 1 0 ? 109 A 1 +ATOM 1779 C CD . GLU Axp A . ? -7.978 9.16 9.685 1 0 ? 109 A 1 +ATOM 1780 O OE1 . GLU Axp A . ? -7.997 10.015 10.537 1 0 ? 109 A 1 +ATOM 1781 O OE2 . GLU Axp A . ? -8.942 8.886 9.008 1 0 ? 109 A 1 +ATOM 1782 H H . GLU Axp A . ? -3.688 10.94 8.058 1 0 ? 109 A 1 +ATOM 1783 H HA . GLU Axp A . ? -3.87 8.425 9.402 1 0 ? 109 A 1 +ATOM 1784 H 1HB . GLU Axp A . ? -5.463 10.251 9.695 1 0 ? 109 A 1 +ATOM 1785 H 2HB . GLU Axp A . ? -6.009 10.046 8.013 1 0 ? 109 A 1 +ATOM 1786 H 1HG . GLU Axp A . ? -6.831 7.704 8.635 1 0 ? 109 A 1 +ATOM 1787 H 2HG . GLU Axp A . ? -6.229 8.091 10.263 1 0 ? 109 A 1 +ATOM 1788 N N . PHE Axp A . ? -4.636 8.329 6.211 1 0 ? 110 A 1 +ATOM 1789 C CA . PHE Axp A . ? -4.867 7.421 5.092 1 0 ? 110 A 1 +ATOM 1790 C C . PHE Axp A . ? -3.64 6.563 4.815 1 0 ? 110 A 1 +ATOM 1791 O O . PHE Axp A . ? -3.759 5.403 4.426 1 0 ? 110 A 1 +ATOM 1792 C CB . PHE Axp A . ? -5.253 8.207 3.838 1 0 ? 110 A 1 +ATOM 1793 C CG . PHE Axp A . ? -5.878 7.364 2.763 1 0 ? 110 A 1 +ATOM 1794 C CD1 . PHE Axp A . ? -7.13 6.797 2.946 1 0 ? 110 A 1 +ATOM 1795 C CD2 . PHE Axp A . ? -5.214 7.135 1.567 1 0 ? 110 A 1 +ATOM 1796 C CE1 . PHE Axp A . ? -7.706 6.021 1.957 1 0 ? 110 A 1 +ATOM 1797 C CE2 . PHE Axp A . ? -5.787 6.361 0.577 1 0 ? 110 A 1 +ATOM 1798 C CZ . PHE Axp A . ? -7.035 5.803 0.773 1 0 ? 110 A 1 +ATOM 1799 H H . PHE Axp A . ? -4.623 9.324 6.042 1 0 ? 110 A 1 +ATOM 1800 H HA . PHE Axp A . ? -5.679 6.736 5.336 1 0 ? 110 A 1 +ATOM 1801 H 1HB . PHE Axp A . ? -5.978 8.981 4.087 1 0 ? 110 A 1 +ATOM 1802 H 2HB . PHE Axp A . ? -4.369 8.667 3.398 1 0 ? 110 A 1 +ATOM 1803 H HD1 . PHE Axp A . ? -7.661 6.97 3.882 1 0 ? 110 A 1 +ATOM 1804 H HD2 . PHE Axp A . ? -4.229 7.576 1.412 1 0 ? 110 A 1 +ATOM 1805 H HE1 . PHE Axp A . ? -8.69 5.581 2.115 1 0 ? 110 A 1 +ATOM 1806 H HE2 . PHE Axp A . ? -5.255 6.19 -0.359 1 0 ? 110 A 1 +ATOM 1807 H HZ . PHE Axp A . ? -7.487 5.191 -0.006 1 0 ? 110 A 1 +ATOM 1808 N N . LEU Axp A . ? -2.462 7.143 5.019 1 0 ? 111 A 1 +ATOM 1809 C CA . LEU Axp A . ? -1.212 6.405 4.884 1 0 ? 111 A 1 +ATOM 1810 C C . LEU Axp A . ? -1.097 5.32 5.947 1 0 ? 111 A 1 +ATOM 1811 O O . LEU Axp A . ? -0.67 4.201 5.662 1 0 ? 111 A 1 +ATOM 1812 C CB . LEU Axp A . ? -0.018 7.364 4.968 1 0 ? 111 A 1 +ATOM 1813 C CG . LEU Axp A . ? 0.157 8.295 3.762 1 0 ? 111 A 1 +ATOM 1814 C CD1 . LEU Axp A . ? 1.248 9.319 4.047 1 0 ? 111 A 1 +ATOM 1815 C CD2 . LEU Axp A . ? 0.5 7.471 2.529 1 0 ? 111 A 1 +ATOM 1816 H H . LEU Axp A . ? -2.432 8.12 5.273 1 0 ? 111 A 1 +ATOM 1817 H HA . LEU Axp A . ? -1.071 5.969 3.893 1 0 ? 111 A 1 +ATOM 1818 H 1HB . LEU Axp A . ? -0.314 7.939 5.844 1 0 ? 111 A 1 +ATOM 1819 H 2HB . LEU Axp A . ? 0.911 6.834 5.179 1 0 ? 111 A 1 +ATOM 1820 H HG . LEU Axp A . ? -0.803 8.778 3.583 1 0 ? 111 A 1 +ATOM 1821 H 1HD1 . LEU Axp A . ? 1.365 9.975 3.185 1 0 ? 111 A 1 +ATOM 1822 H 2HD1 . LEU Axp A . ? 0.971 9.912 4.918 1 0 ? 111 A 1 +ATOM 1823 H 3HD1 . LEU Axp A . ? 2.188 8.804 4.241 1 0 ? 111 A 1 +ATOM 1824 H 1HD2 . LEU Axp A . ? 0.624 8.134 1.672 1 0 ? 111 A 1 +ATOM 1825 H 2HD2 . LEU Axp A . ? 1.427 6.924 2.703 1 0 ? 111 A 1 +ATOM 1826 H 3HD2 . LEU Axp A . ? -0.306 6.765 2.327 1 0 ? 111 A 1 +ATOM 1827 N N . LYS Axp A . ? -1.478 5.658 7.174 1 0 ? 112 A 1 +ATOM 1828 C CA . LYS Axp A . ? -1.47 4.696 8.272 1 0 ? 112 A 1 +ATOM 1829 C C . LYS Axp A . ? -2.471 3.576 8.03 1 0 ? 112 A 1 +ATOM 1830 O O . LYS Axp A . ? -2.254 2.435 8.443 1 0 ? 112 A 1 +ATOM 1831 C CB . LYS Axp A . ? -1.774 5.393 9.599 1 0 ? 112 A 1 +ATOM 1832 C CG . LYS Axp A . ? -0.658 6.298 10.105 1 0 ? 112 A 1 +ATOM 1833 C CD . LYS Axp A . ? -1.071 7.033 11.37 1 0 ? 112 A 1 +ATOM 1834 C CE . LYS Axp A . ? 0.041 7.941 11.873 1 0 ? 112 A 1 +ATOM 1835 N NZ . LYS Axp A . ? -0.38 8.733 13.06 1 0 ? 112 A 1 +ATOM 1836 H H . LYS Axp A . ? -1.787 6.603 7.349 1 0 ? 112 A 1 +ATOM 1837 H HA . LYS Axp A . ? -0.489 4.226 8.342 1 0 ? 112 A 1 +ATOM 1838 H 1HB . LYS Axp A . ? -2.679 5.983 9.45 1 0 ? 112 A 1 +ATOM 1839 H 2HB . LYS Axp A . ? -1.968 4.612 10.334 1 0 ? 112 A 1 +ATOM 1840 H 1HG . LYS Axp A . ? 0.219 5.683 10.311 1 0 ? 112 A 1 +ATOM 1841 H 2HG . LYS Axp A . ? -0.418 7.021 9.326 1 0 ? 112 A 1 +ATOM 1842 H 1HD . LYS Axp A . ? -1.958 7.63 11.151 1 0 ? 112 A 1 +ATOM 1843 H 2HD . LYS Axp A . ? -1.312 6.297 12.137 1 0 ? 112 A 1 +ATOM 1844 H 1HE . LYS Axp A . ? 0.896 7.32 12.136 1 0 ? 112 A 1 +ATOM 1845 H 2HE . LYS Axp A . ? 0.32 8.618 11.066 1 0 ? 112 A 1 +ATOM 1846 H 1HZ . LYS Axp A . ? 0.384 9.321 13.361 1 0 ? 112 A 1 +ATOM 1847 H 2HZ . LYS Axp A . ? -1.173 9.31 12.816 1 0 ? 112 A 1 +ATOM 1848 H 3HZ . LYS Axp A . ? -0.638 8.106 13.809 1 0 ? 112 A 1 +ATOM 1849 N N . GLU Axp A . ? -3.573 3.906 7.364 1 0 ? 113 A 1 +ATOM 1850 C CA . GLU Axp A . ? -4.555 2.907 6.962 1 0 ? 113 A 1 +ATOM 1851 C C . GLU Axp A . ? -3.982 1.956 5.921 1 0 ? 113 A 1 +ATOM 1852 O O . GLU Axp A . ? -4.211 0.746 5.974 1 0 ? 113 A 1 +ATOM 1853 C CB . GLU Axp A . ? -5.815 3.584 6.418 1 0 ? 113 A 1 +ATOM 1854 C CG . GLU Axp A . ? -6.693 4.228 7.482 1 0 ? 113 A 1 +ATOM 1855 C CD . GLU Axp A . ? -7.19 3.209 8.47 1 0 ? 113 A 1 +ATOM 1856 O OE1 . GLU Axp A . ? -7.744 2.222 8.048 1 0 ? 113 A 1 +ATOM 1857 O OE2 . GLU Axp A . ? -6.917 3.36 9.637 1 0 ? 113 A 1 +ATOM 1858 H H . GLU Axp A . ? -3.733 4.874 7.128 1 0 ? 113 A 1 +ATOM 1859 H HA . GLU Axp A . ? -4.83 2.292 7.823 1 0 ? 113 A 1 +ATOM 1860 H 1HB . GLU Axp A . ? -5.487 4.345 5.71 1 0 ? 113 A 1 +ATOM 1861 H 2HB . GLU Axp A . ? -6.386 2.819 5.891 1 0 ? 113 A 1 +ATOM 1862 H 1HG . GLU Axp A . ? -6.201 5.04 8.016 1 0 ? 113 A 1 +ATOM 1863 H 2HG . GLU Axp A . ? -7.534 4.624 6.915 1 0 ? 113 A 1 +ATOM 1864 N N . GLY Axp A . ? -3.234 2.509 4.971 1 0 ? 114 A 1 +ATOM 1865 C CA . GLY Axp A . ? -2.587 1.708 3.94 1 0 ? 114 A 1 +ATOM 1866 C C . GLY Axp A . ? -1.431 0.899 4.513 1 0 ? 114 A 1 +ATOM 1867 O O . GLY Axp A . ? -0.786 1.316 5.476 1 0 ? 114 A 1 +ATOM 1868 O OXT . GLY Axp A . ? -1.137 -0.157 4.025 1 0 ? 114 A 1 +ATOM 1869 H H . GLY Axp A . ? -3.109 3.51 4.965 1 0 ? 114 A 1 +ATOM 1870 H 1HA . GLY Axp A . ? -3.319 1.021 3.509 1 0 ? 114 A 1 +ATOM 1871 H 2HA . GLY Axp A . ? -2.206 2.368 3.162 1 0 ? 114 A 1 diff --git a/examples/selection.rs b/examples/selection.rs index 4f15b1e..92fc729 100644 --- a/examples/selection.rs +++ b/examples/selection.rs @@ -1,7 +1,11 @@ use pdbtbx::*; fn main() { - let (pdb, _errors) = open_pdb("example-pdbs/1ubq.pdb", StrictnessLevel::Loose).unwrap(); + let (pdb, _errors) = ReadOptions::default() + .set_level(StrictnessLevel::Loose) + .set_format(Format::Pdb) + .read("example-pdbs/1ubq.pdb") + .unwrap(); // Two ways of selecting the following atom in the PDB file, the first search can be somewhat faster // because it can discard other chains which the second search has to test. diff --git a/examples/sphere.rs b/examples/sphere.rs index 0492daf..a4d639c 100644 --- a/examples/sphere.rs +++ b/examples/sphere.rs @@ -1,16 +1,22 @@ -use pdbtbx::*; use rayon::iter::ParallelIterator; +use pdbtbx::*; + fn main() { - atom_sphere(); - residue_sphere(); - find_clashes(); + let (pdb, _errors) = ReadOptions::new() + .set_level(StrictnessLevel::Loose) + .set_format(Format::Pdb) + .read("example-pdbs/1ubq.pdb") + .unwrap(); + + atom_sphere(&pdb); + residue_sphere(&pdb); + find_clashes(&pdb); } /// Find all Atoms in a sphere around a single origin Atom with a user-defined radius /// This is using the features `rstar` and `rayon`. -fn atom_sphere() { - let (pdb, _errors) = open_pdb("example-pdbs/1ubq.pdb", StrictnessLevel::Loose).unwrap(); +fn atom_sphere(pdb: &PDB) { let (origin_id, radius): (usize, f64) = (12, 3.5); // Leverage parallel searching @@ -31,8 +37,7 @@ fn atom_sphere() { /// Find all Atoms belonging to a Residue that has at least one Atom within a sphere of /// user-defined origin and radius. /// This is using the features `rstar` and `rayon`. -fn residue_sphere() { - let (pdb, _errors) = open_pdb("example-pdbs/1ubq.pdb", StrictnessLevel::Loose).unwrap(); +fn residue_sphere(pdb: &PDB) { let (origin_id, radius): (usize, f64) = (12, 3.5); let sphere_origin = pdb @@ -72,8 +77,7 @@ fn residue_sphere() { /// Results for Atoms within the same Residue are excluded as well as those from the C and N Atoms /// constituting the peptide bond of neighbouring amino acids. /// Also, Atoms are not counted twice. -fn find_clashes() { - let (pdb, _errors) = open_pdb("example-pdbs/1ubq.pdb", StrictnessLevel::Loose).unwrap(); +fn find_clashes(pdb: &PDB) { let tree = pdb.create_hierarchy_rtree(); let mut clashing_atoms = Vec::new(); diff --git a/examples/waterbox.rs b/examples/waterbox.rs index 640436c..fb705bb 100644 --- a/examples/waterbox.rs +++ b/examples/waterbox.rs @@ -1,8 +1,9 @@ -use pdbtbx::*; use std::env; use std::path::Path; use std::time::Instant; +use pdbtbx::*; + fn main() { let filename = env::current_dir() .unwrap() @@ -23,8 +24,11 @@ fn main() { fn create_waterbox(size: (f64, f64, f64)) -> PDB { let now = Instant::now(); - let (mut liquid, _errors) = - open_pdb("example-pdbs/liquid.pdb", StrictnessLevel::Loose).unwrap(); + let (mut liquid, _errors) = ReadOptions::new() + .set_level(StrictnessLevel::Loose) + .set_format(Format::Pdb) + .read("example-pdbs/liquid.pdb") + .unwrap(); let time = now.elapsed(); diff --git a/src/error/context.rs b/src/error/context.rs index 4091183..9514265 100644 --- a/src/error/context.rs +++ b/src/error/context.rs @@ -110,7 +110,7 @@ impl Context { } else { Context::Line { linenumber: pos.line, - line: pos.text.lines().into_iter().next().unwrap().to_string(), + line: pos.text.lines().next().unwrap().to_string(), offset: 0, length: 3, } @@ -132,7 +132,6 @@ impl Context { lines: start .text .lines() - .into_iter() .take(end.line - start.line) .map(ToString::to_string) .collect::>(), diff --git a/src/lib.rs b/src/lib.rs index 0e0ede5..8f69c10 100644 --- a/src/lib.rs +++ b/src/lib.rs @@ -24,10 +24,7 @@ //! //! ```rust //! use pdbtbx::*; -//! let (mut pdb, _errors) = pdbtbx::open( -//! "example-pdbs/1ubq.pdb", -//! StrictnessLevel::Medium -//! ).unwrap(); +//! let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb").unwrap(); //! //! pdb.remove_atoms_by(|atom| atom.element() == Some(&Element::H)); // Remove all H atoms //! @@ -65,7 +62,7 @@ doc = r##" ```rust use pdbtbx::*; -let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb", pdbtbx::StrictnessLevel::Medium).unwrap(); +let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb").unwrap(); // You can loop over all atoms within 3.5 Aͦ of a specific atom // Note: The `locate_within_distance` method takes a squared distance let tree = pdb.create_atom_rtree(); @@ -73,7 +70,7 @@ for atom in tree.locate_within_distance(pdb.atom(42).unwrap().pos(), 3.5 * 3.5) println!("{}", atom); } -// You can even get information about the hierarchy of these atoms +// You can even get information about the hierarchy of these atoms // (the chain, residue and conformer that contain this atom) let tree = pdb.create_hierarchy_rtree(); let mut total = 0; diff --git a/src/read/general.rs b/src/read/general.rs index 8247243..731f3d5 100644 --- a/src/read/general.rs +++ b/src/read/general.rs @@ -1,52 +1,29 @@ -use std::io::{BufRead, Read, Seek}; - -use super::*; use crate::error::*; use crate::structs::PDB; use crate::StrictnessLevel; -#[cfg(feature = "compression")] -use super::mmcif::open_mmcif_bufread; -#[cfg(feature = "compression")] -use flate2::read::GzDecoder; -#[cfg(feature = "compression")] -use std::fs; +use super::*; /// Standard return type for reading a file. -pub type ReadResult = std::result::Result<(PDB, Vec), Vec>; +pub type ReadResult = Result<(PDB, Vec), Vec>; -/// Open an atomic data file, either PDB or mmCIF/PDBx. The correct type will be -/// determined based on the file extension. This function is equivalent to -/// [`ReadOptions::read()`] with default options, apart from the `level` which -/// can be set by the `level` parameter. +/// Open an atomic data file, either PDB or mmCIF/PDBx. +/// +/// This function is equivalent to [`ReadOptions::read()`] with default options. +/// The correct type will be determined based on the file extension. +/// Gzipped files can also be opened directly if file extensions are +/// `.pdb.gz`, `.pdb1.gz`, `.mmcif.gz`, or `.cif.gz`. /// /// # Errors /// Returns a `PDBError` if a `BreakingError` is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. /// /// # Related -/// If you want to open a file from memory see [`open_raw`]. There are also function to open a specified file type directly -/// see [`crate::open_pdb`] and [`crate::open_mmcif`] respectively. -pub fn open(filename: impl AsRef, level: StrictnessLevel) -> ReadResult { - open_with_options(filename, &ReadOptions::new().set_level(level)) -} - -/// Opens a files based on the given options. -pub(in crate::read) fn open_with_options( - filename: impl AsRef, - options: &ReadOptions, -) -> ReadResult { - if check_extension(&filename, "pdb") { - open_pdb(filename, options.level) - } else if check_extension(&filename, "cif") { - open_mmcif(filename, options.level) - } else { - Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Incorrect extension", - "Could not determine the type of the given file, make it .pdb or .cif", - Context::show(filename.as_ref()), - )]) - } +/// If you want to open a file from memory see [`ReadOptions::read_raw`]. +/// The file type can be set explicitly with [`ReadOptions::set_format`]. +/// These functions are useful if you are using a non-standard compression algorithm or way of +/// storing the data. +pub fn open(filename: impl AsRef) -> ReadResult { + ReadOptions::default().read(filename) } /// Open a compressed atomic data file, either PDB or mmCIF/PDBx. The correct type will be @@ -56,104 +33,20 @@ pub(in crate::read) fn open_with_options( /// Returns a `PDBError` if a `BreakingError` is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. /// /// # Related -/// If you want to open a file from memory see [`open_raw`], [`crate::open_pdb_raw`] and [`crate::open_mmcif_bufread`]. +/// If you want to open a file from memory see [`ReadOptions::read_raw`]. +/// The file type can be set explicitly with [`ReadOptions::set_format`]. /// These functions are useful if you are using a non-standard compression algorithm or way of /// storing the data. #[cfg(feature = "compression")] +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().set_decompress(true).read(filename)` instead" +)] pub fn open_gz(filename: impl AsRef, level: StrictnessLevel) -> ReadResult { - let filename = filename.as_ref(); - - if check_extension(filename, "gz") { - // open a decompression stream - let file = fs::File::open(filename).map_err(|_| { - vec![PDBError::new( - ErrorLevel::BreakingError, - "Could not open file", - "Could not open the given file, make sure it exists and you have the correct permissions", - Context::show(filename), - )] - })?; - - let decompressor = GzDecoder::new(file); - - let reader = std::io::BufReader::new(decompressor); - - if check_extension(&filename[..filename.len() - 3], "pdb") { - open_pdb_raw(reader, Context::show(filename), level) - } else if check_extension(&filename[..filename.len() - 3], "cif") { - open_mmcif_bufread(reader, level) - } else { - Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Incorrect extension", - "Could not determine the type of the given file, make it .pdb.gz or .cif.gz", - Context::show(filename), - )]) - } - } else { - Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Incorrect extension", - "Could not determine the type of the given file, make it .pdb.gz or .cif.gz", - Context::show(filename), - )]) - } -} - -/// Open a stream with either PDB or mmCIF data. The distinction is made on the start of the first line. -/// If it starts with `HEADER` it is a PDB file, if it starts with `data_` it is a mmCIF file. -/// -/// # Errors -/// Returns a `PDBError` if a `BreakingError` is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. -/// It returns a breaking error if the buffer could not be read, the file type could not be determined form the first line, or there was a breaking error in the file itself. -/// See the `PDBError` for more details. -/// -/// # Related -/// If you want to open a file see [`open`]. There are also function to open a specified file type directly -/// see [`crate::open_pdb_raw`] and [`crate::open_mmcif_raw`] respectively. -pub fn open_raw( - mut input: std::io::BufReader, - level: StrictnessLevel, -) -> ReadResult { - let mut first_line = String::new(); - if input.read_line(&mut first_line).is_err() { - return Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Buffer could not be read", - "The buffer provided to `open_raw` could not be read.", - Context::None, - )]); - } - if input.rewind().is_err() { - return Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Buffer could not be read", - "The buffer provided to `open_raw` could not be rewound to the start.", - Context::None, - )]); - } - if first_line.starts_with("HEADER") { - open_pdb_raw(input, Context::None, level) - } else if first_line.starts_with("data_") { - let mut contents = String::new(); - if input.read_to_string(&mut contents).is_ok() { - open_mmcif_raw(&contents, level) - } else { - Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Buffer could not be read", - "The buffer provided to `open_raw` could not be read to end.", - Context::show(&first_line), - )]) - } - } else { - Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Could not determine file type", - "Could not determine the type of the given file, make it .pdb or .cif", - Context::show(&first_line), - )]) - } + ReadOptions::default() + .set_level(level) + .guess_format(filename.as_ref()) + .read(filename) } #[cfg(test)] @@ -162,19 +55,17 @@ mod tests { #[test] fn open_invalid() { - assert!(open("file.png", StrictnessLevel::Medium).is_err()); - assert!(open("file.mmcif", StrictnessLevel::Medium).is_err()); - assert!(open("file.pdbml", StrictnessLevel::Medium).is_err()); - assert!(open("file.pd", StrictnessLevel::Medium).is_err()); + assert!(open("file.png").is_err()); + assert!(open("file.mmcif").is_err()); + assert!(open("file.pdbml").is_err()); + assert!(open("file.pd").is_err()); } #[test] fn open_not_existing() { - let pdb = - open("file.pdb", StrictnessLevel::Medium).expect_err("This file should not exist."); + let pdb = open("file.pdb").expect_err("This file should not exist."); assert_eq!(pdb[0].short_description(), "Could not open file"); - let cif = - open("file.cif", StrictnessLevel::Medium).expect_err("This file should not exist."); + let cif = open("file.cif").expect_err("This file should not exist."); assert_eq!(cif[0].short_description(), "Could not open file"); } } diff --git a/src/read/mmcif/parser.rs b/src/read/mmcif/parser.rs index 492fe3e..106a78e 100644 --- a/src/read/mmcif/parser.rs +++ b/src/read/mmcif/parser.rs @@ -2,6 +2,7 @@ use super::lexitem::*; use crate::error::*; use crate::structs::*; use crate::validate::*; +use crate::ReadOptions; use crate::StrictnessLevel; use crate::TransformationMatrix; use std::fs::File; @@ -11,47 +12,49 @@ use std::io::prelude::*; /// Returns a PDBError if a BreakingError is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. /// /// # Related -/// If you want to open a file from memory see [`open_mmcif_raw`]. There is also a function to open a PDB file directly -/// see [`crate::open_pdb`]. If you want to open a general file with no knowledge about the file type see [`crate::open`]. +/// If you want to open a file from memory, see [`ReadOptions::read_raw`]. +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().set_format(Format::Mmcif).read(filename)` instead" +)] pub fn open_mmcif( filename: impl AsRef, level: StrictnessLevel, +) -> Result<(PDB, Vec), Vec> { + open_mmcif_with_options(filename, ReadOptions::default().set_level(level)) +} + +/// Parse the given mmCIF file into a PDB struct with [`ReadOptions`]. +pub(crate) fn open_mmcif_with_options( + filename: impl AsRef, + options: &ReadOptions, ) -> Result<(PDB, Vec), Vec> { let filename = filename.as_ref(); - let mut file = if let Ok(f) = File::open(filename) { + let file = if let Ok(f) = File::open(filename) { f } else { return Err(vec![PDBError::new(ErrorLevel::BreakingError, "Could not open file", "Could not open the specified file, make sure the path is correct, you have permission, and that it is not open in another program.", Context::show(filename))]); }; - let mut contents = String::new(); - if let Err(e) = file.read_to_string(&mut contents) { - return Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Error while reading file", - format!("Error: {e}"), - Context::show(filename), - )]); - } - open_mmcif_raw(&contents, level) + let reader = std::io::BufReader::new(file); + open_mmcif_raw_with_options(reader, options) } /// Open's mmCIF file from a BufRead. This allows opening mmCIF files directly from memory. /// /// This is particularly useful if you want to open a compressed file, as you can use the BufReader -pub fn open_mmcif_bufread( - mut bufreader: impl BufRead, - level: StrictnessLevel, -) -> Result<(PDB, Vec), Vec> { - let mut contents = String::new(); - if let Err(e) = bufreader.read_to_string(&mut contents) { - return Err(vec![PDBError::new( - ErrorLevel::BreakingError, - "Error while reading file", - format!("Error: {e}"), - Context::none(), - )]); - } - open_mmcif_raw(&contents, level) +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().set_format(Format::Mmcif).read_raw(input)` instead" +)] +pub fn open_mmcif_bufread( + bufreader: std::io::BufReader, +) -> Result<(PDB, Vec), Vec> +where + T: std::io::Read, +{ + ReadOptions::default() + .set_format(crate::Format::Mmcif) + .read_raw(bufreader) } /// Parse the given mmCIF `&str` into a PDB struct. This allows opening mmCIF files directly from memory. @@ -61,6 +64,10 @@ pub fn open_mmcif_bufread( /// If you want to open a file see [`open_mmcif`]. There is also a function to open a PDB file directly /// see [`crate::open_pdb`] and [`crate::open_pdb_raw`]. If you want to open a general file /// with no knowledge about the file type see [`crate::open`] and [`crate::open_raw`]. +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().set_format(Format::Mmcif).read_raw(input)` instead" +)] pub fn open_mmcif_raw( input: &str, level: StrictnessLevel, @@ -71,10 +78,45 @@ pub fn open_mmcif_raw( } } +/// Parse the given stream into a [`PDB`] struct. +pub(crate) fn open_mmcif_raw_with_options( + mut input: std::io::BufReader, + options: &ReadOptions, +) -> Result<(PDB, Vec), Vec> +where + T: std::io::Read, +{ + let mut contents = String::new(); + if input.read_to_string(&mut contents).is_ok() { + match super::lexer::lex_cif(contents.as_str()) { + Ok(data_block) => parse_mmcif_with_options(&data_block, options), + Err(e) => Err(vec![e]), + } + } else { + Err(vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Buffer could not be read", + "The buffer provided to `open_raw` could not be read to end.", + Context::None, + )]) + } +} + /// Parse a CIF intermediate structure into a PDB fn parse_mmcif( input: &DataBlock, level: StrictnessLevel, +) -> Result<(PDB, Vec), Vec> { + parse_mmcif_with_options(input, ReadOptions::default().set_level(level)) +} + +/// Parse a CIF intermediate structure into a PDB with [`ReadOptions`]. +/// +/// # Related +/// See [`parse_mmcif`] for a version of this function with sane defaults. +fn parse_mmcif_with_options( + input: &DataBlock, + options: &ReadOptions, ) -> Result<(PDB, Vec), Vec> { let mut pdb = PDB::default(); let mut errors: Vec = Vec::new(); @@ -88,7 +130,7 @@ fn parse_mmcif( Item::DataItem(di) => match di { DataItem::Loop(multiple) => { if multiple.header.contains(&"atom_site.group_PDB".to_string()) { - parse_atoms(multiple, &mut pdb) + parse_atoms(multiple, &mut pdb, options) } else { None } @@ -179,7 +221,7 @@ fn parse_mmcif( } else { match mtrix_id { Some(id) => { - let mut mtrix = pdb.mtrix_mut().find(|m| m.serial_number == id).expect("Could not find the MtriX record with the previously found `_struct_ncs_oper.id`"); + let mtrix = pdb.mtrix_mut().find(|m| m.serial_number == id).expect("Could not find the MtriX record with the previously found `_struct_ncs_oper.id`"); if s.ends_with("code") { match get_text(&single.content, &context, None) { Ok(Some(t)) if t == "given" => {mtrix.contained = true; None}, @@ -230,7 +272,7 @@ fn parse_mmcif( reshuffle_conformers(&mut pdb); errors.extend(validate(&pdb)); - if errors.iter().any(|e| e.fails(level)) { + if errors.iter().any(|e| e.fails(options.level)) { Err(errors) } else { Ok((pdb, errors)) @@ -306,7 +348,7 @@ fn flatten_result(value: Result, E>) -> Result { } /// Parse a loop containing atomic data -fn parse_atoms(input: &Loop, pdb: &mut PDB) -> Option> { +fn parse_atoms(input: &Loop, pdb: &mut PDB, options: &ReadOptions) -> Option> { #[derive(Eq, PartialEq)] /// The mode of a column enum Mode { @@ -384,7 +426,7 @@ fn parse_atoms(input: &Loop, pdb: &mut PDB) -> Option> { // The previous lines make sure that there is no error in the vector. #[allow(clippy::unwrap_used)] let positions: Vec> = positions_.iter().map(|i| *i.as_ref().unwrap()).collect(); - + let mut first_model_number: usize = 0; for (index, row) in input.data.iter().enumerate() { let values: Vec> = positions.iter().map(|i| i.map(|x| &row[x])).collect(); let context = Context::show(format!("Main atomic data loop row: {index}")); @@ -406,11 +448,25 @@ fn parse_atoms(input: &Loop, pdb: &mut PDB) -> Option> { }; } + // Early return cases + let element = parse_column!(get_text, ATOM_TYPE).expect("Atom element should be provided"); + if options.discard_hydrogens & (element == "H") { + continue; + } + let model_number = parse_column!(get_usize, ATOM_MODEL).unwrap_or(1); + if options.only_first_model { + if index == 0 { + first_model_number = model_number; + } else if model_number != first_model_number { + break; + } + } + + // Parse remaining fields in the order they appear in the line let atom_type = parse_column!(get_text, ATOM_GROUP).unwrap_or_else(|| "ATOM".to_string()); let name = parse_column!(get_text, ATOM_NAME).expect("Atom name should be provided"); let serial_number = parse_column!(get_usize, ATOM_ID).expect("Atom serial number should be provided"); - let element = parse_column!(get_text, ATOM_TYPE).expect("Atom element should be provided"); let residue_name = parse_column!(get_text, ATOM_COMP_ID).expect("Residue name should be provided"); #[allow(clippy::cast_possible_wrap)] @@ -427,7 +483,6 @@ fn parse_atoms(input: &Loop, pdb: &mut PDB) -> Option> { let occupancy = parse_column!(get_f64, ATOM_OCCUPANCY).unwrap_or(1.0); let b_factor = parse_column!(get_f64, ATOM_B).unwrap_or(1.0); let charge = parse_column!(get_isize, ATOM_CHARGE).unwrap_or(0); - let model_number = parse_column!(get_usize, ATOM_MODEL).unwrap_or(1); let alt_loc = parse_column!(get_text, ATOM_ALT_ID); let insertion_code = parse_column!(get_text, ATOM_INSERTION); let aniso_temp = [ @@ -500,7 +555,7 @@ fn parse_atoms(input: &Loop, pdb: &mut PDB) -> Option> { } else { (*pdb_pointer).add_model(Model::new(model_number)); #[allow(clippy::unwrap_used)] - (*pdb_pointer).models_mut().rev().next().unwrap() + (*pdb_pointer).models_mut().next_back().unwrap() } }; diff --git a/src/read/mod.rs b/src/read/mod.rs index 2338c8e..ded6582 100644 --- a/src/read/mod.rs +++ b/src/read/mod.rs @@ -1,3 +1,8 @@ +pub use general::{open, open_gz}; +pub use mmcif::{open_mmcif, open_mmcif_bufread, open_mmcif_raw}; +pub use pdb::{open_pdb, open_pdb_raw}; +pub use read_options::{Format, ReadOptions}; + /// Give a high level interface for users mod general; /// Parse mmCIF/PDBx files @@ -7,9 +12,3 @@ mod read_options; /// Parse PDB files mod pdb; -use super::check_extension; - -pub use general::{open, open_gz, open_raw}; -pub use mmcif::{open_mmcif, open_mmcif_bufread, open_mmcif_raw}; -pub use pdb::{open_pdb, open_pdb_raw}; -pub use read_options::{Format, ReadOptions}; diff --git a/src/read/pdb/lexer.rs b/src/read/pdb/lexer.rs index a2b3bb7..477af28 100644 --- a/src/read/pdb/lexer.rs +++ b/src/read/pdb/lexer.rs @@ -1,6 +1,7 @@ use super::lexitem::*; use crate::error::*; use crate::reference_tables; +use crate::ReadOptions; use crate::StrictnessLevel; use std::cmp; @@ -12,47 +13,45 @@ use std::str::FromStr; pub fn lex_line( line: &str, linenumber: usize, - level: StrictnessLevel, + options: &ReadOptions, ) -> Result<(LexItem, Vec), PDBError> { - if line.len() > 6 { - match &line[..6] { - "HEADER" => lex_header(linenumber, line), - "REMARK" => lex_remark(linenumber, line, level), - "ATOM " => lex_atom(linenumber, line, false), - "ANISOU" => Ok(lex_anisou(linenumber, line)), - "HETATM" => lex_atom(linenumber, line, true), - "CRYST1" => Ok(lex_cryst(linenumber, line)), - "SCALE1" => Ok(lex_scale(linenumber, line, 0)), - "SCALE2" => Ok(lex_scale(linenumber, line, 1)), - "SCALE3" => Ok(lex_scale(linenumber, line, 2)), - "ORIGX1" => Ok(lex_origx(linenumber, line, 0)), - "ORIGX2" => Ok(lex_origx(linenumber, line, 1)), - "ORIGX3" => Ok(lex_origx(linenumber, line, 2)), - "MTRIX1" => Ok(lex_mtrix(linenumber, line, 0)), - "MTRIX2" => Ok(lex_mtrix(linenumber, line, 1)), - "MTRIX3" => Ok(lex_mtrix(linenumber, line, 2)), - "MODEL " => Ok(lex_model(linenumber, line)), - "MASTER" => Ok(lex_master(linenumber, line)), - "DBREF " => Ok(lex_dbref(linenumber, line)), - "DBREF1" => Ok(lex_dbref1(linenumber, line)), - "DBREF2" => Ok(lex_dbref2(linenumber, line)), - "SEQRES" => Ok(lex_seqres(linenumber, line)), - "SEQADV" => Ok(lex_seqadv(linenumber, line)), - "MODRES" => Ok(lex_modres(linenumber, line)), - "SSBOND" => Ok(lex_ssbond(linenumber, line)), - "ENDMDL" => Ok((LexItem::EndModel(), Vec::new())), - "TER " => Ok((LexItem::TER(), Vec::new())), - "END " => Ok((LexItem::End(), Vec::new())), - _ => Ok((LexItem::Empty(), Vec::new())), - } - } else if line.len() > 2 { - match &line[..3] { + match line.len() { + len if len > 6 => match (options.only_atomic_coords, &line[..6]) { + (false, "HEADER") => lex_header(linenumber, line), + (false, "REMARK") => lex_remark(linenumber, line, options.level), + (_, "ATOM ") => lex_atom(linenumber, line, false), + (false, "ANISOU") => Ok(lex_anisou(linenumber, line)), + (_, "HETATM") => lex_atom(linenumber, line, true), + (false, "CRYST1") => Ok(lex_cryst(linenumber, line)), + (false, "SCALE1") => Ok(lex_scale(linenumber, line, 0)), + (false, "SCALE2") => Ok(lex_scale(linenumber, line, 1)), + (false, "SCALE3") => Ok(lex_scale(linenumber, line, 2)), + (false, "ORIGX1") => Ok(lex_origx(linenumber, line, 0)), + (false, "ORIGX2") => Ok(lex_origx(linenumber, line, 1)), + (false, "ORIGX3") => Ok(lex_origx(linenumber, line, 2)), + (false, "MTRIX1") => Ok(lex_mtrix(linenumber, line, 0)), + (false, "MTRIX2") => Ok(lex_mtrix(linenumber, line, 1)), + (false, "MTRIX3") => Ok(lex_mtrix(linenumber, line, 2)), + (_, "MODEL ") => Ok(lex_model(linenumber, line)), + (false, "MASTER") => Ok(lex_master(linenumber, line)), + (false, "DBREF ") => Ok(lex_dbref(linenumber, line)), + (false, "DBREF1") => Ok(lex_dbref1(linenumber, line)), + (false, "DBREF2") => Ok(lex_dbref2(linenumber, line)), + (false, "SEQRES") => Ok(lex_seqres(linenumber, line)), + (false, "SEQADV") => Ok(lex_seqadv(linenumber, line)), + (false, "MODRES") => Ok(lex_modres(linenumber, line)), + (false, "SSBOND") => Ok(lex_ssbond(linenumber, line)), + (_, "ENDMDL") => Ok((LexItem::EndModel(), Vec::new())), + (_, "TER ") => Ok((LexItem::TER(), Vec::new())), + (_, "END ") => Ok((LexItem::End(), Vec::new())), + (_, _) => Ok((LexItem::Empty(), Vec::new())), + }, + len if len > 2 => match &line[..3] { "TER" => Ok((LexItem::TER(), Vec::new())), "END" => Ok((LexItem::End(), Vec::new())), _ => Ok((LexItem::Empty(), Vec::new())), - } - } else { - Ok((LexItem::Empty(), Vec::new())) + }, + _ => Ok((LexItem::Empty(), Vec::new())), } } diff --git a/src/read/pdb/parser.rs b/src/read/pdb/parser.rs index d37df61..5054e62 100644 --- a/src/read/pdb/parser.rs +++ b/src/read/pdb/parser.rs @@ -1,26 +1,41 @@ -use super::lexer::*; -use super::lexitem::*; -use super::temporary_structs::*; -use super::validate::*; +use std::collections::HashMap; +use std::fs::File; +use std::io::{BufRead, BufReader}; + +use indexmap::IndexMap; + use crate::error::*; use crate::structs::*; use crate::validate::*; +use crate::ReadOptions; use crate::StrictnessLevel; -use indexmap::IndexMap; -use std::collections::HashMap; -use std::fs::File; -use std::io::{BufRead, BufReader}; +use super::lexer::*; +use super::lexitem::*; +use super::temporary_structs::*; +use super::validate::*; /// Parse the given file into a PDB struct. /// Returns a PDBError if a BreakingError is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. /// /// # Related -/// If you want to open a file from memory see [`open_pdb_raw`]. There is also a function to open a mmCIF file directly +/// If you want to open a file from memory see [`ReadOptions::read_raw`]. There is also a function to open a mmCIF file directly /// see [`crate::open_mmcif`]. If you want to open a general file with no knowledge about the file type see [`crate::open`]. +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().set_format(Format::Pdb).read(filename)` instead" +)] pub fn open_pdb( filename: impl AsRef, level: StrictnessLevel, +) -> Result<(PDB, Vec), Vec> { + open_pdb_with_options(filename, ReadOptions::default().set_level(level)) +} + +/// Parse the given file into a PDB struct with [`ReadOptions`]. +pub(crate) fn open_pdb_with_options( + filename: impl AsRef, + options: &ReadOptions, ) -> Result<(PDB, Vec), Vec> { let filename = filename.as_ref(); // Open a file a use a buffered reader to minimise memory use while immediately lexing the line followed by adding it to the current PDB @@ -30,7 +45,7 @@ pub fn open_pdb( return Err(vec![PDBError::new(ErrorLevel::BreakingError, "Could not open file", "Could not open the specified file, make sure the path is correct, you have permission, and that it is not open in another program.", Context::show(filename))]); }; let reader = BufReader::new(file); - open_pdb_raw(reader, Context::show(filename), level) + open_pdb_raw_with_options(reader, Context::show(filename), options) } /// Parse the input stream into a PDB struct. To allow for direct streaming from sources, like from RCSB.org. @@ -45,11 +60,31 @@ pub fn open_pdb( /// If you want to open a file see [`open_pdb`]. There is also a function to open a mmCIF file directly /// see [`crate::open_mmcif`] and [`crate::open_mmcif_raw`]. If you want to open a general file /// with no knowledge about the file type see [`crate::open`] and [`crate::open_raw`]. +#[deprecated( + since = "0.12.0", + note = "Please use `ReadOptions::default().read_raw(input)` instead" +)] pub fn open_pdb_raw( input: std::io::BufReader, context: Context, level: StrictnessLevel, ) -> Result<(PDB, Vec), Vec> +where + T: std::io::Read, +{ + open_pdb_raw_with_options(input, context, ReadOptions::default().set_level(level)) +} + +/// Parse the input stream into a [`PDB`] struct. +/// +/// # Related +/// See [`ReadOptions::read_raw`] for a version of this function with sane defaults. +/// Note that the file type should be set explicitly with [`ReadOptions::set_format`]. +pub(crate) fn open_pdb_raw_with_options( + input: std::io::BufReader, + context: Context, + options: &ReadOptions, +) -> Result<(PDB, Vec), Vec> where T: std::io::Read, { @@ -75,7 +110,7 @@ where // Initialize chain_id value let mut chain_id_new = chain_iter.next(); - for (mut linenumber, read_line) in input.lines().enumerate() { + 'all_lines: for (mut linenumber, read_line) in input.lines().enumerate() { linenumber += 1; // 1 based indexing in files let line = if let Ok(l) = read_line { @@ -88,7 +123,7 @@ where context, )]); }; - let line_result = lex_line(&line, linenumber, level); + let line_result = lex_line(&line, linenumber, options); let line_context = Context::FullLine { linenumber, line: line.clone(), @@ -121,6 +156,9 @@ where element, charge, ) => { + if options.discard_hydrogens & (element == "H") { + continue; + } if serial_number == 0 && last_atom_serial_number == 99_999 { atom_serial_addition += 100_000 } @@ -213,6 +251,11 @@ where .expect("Invalid characters in Chain definition") }), )); + + if options.only_first_model { + current_model = IndexMap::new(); + break 'all_lines; + } } current_model_number = number; current_model = IndexMap::new(); @@ -481,7 +524,7 @@ where errors.extend(add_bonds(&mut pdb, bonds)); errors.extend(validate(&pdb)); - if errors.iter().any(|e| e.fails(level)) { + if errors.iter().any(|e| e.fails(options.level)) { Err(errors) } else { Ok((pdb, errors)) diff --git a/src/read/read_options.rs b/src/read/read_options.rs index 0759604..7aa3d9e 100644 --- a/src/read/read_options.rs +++ b/src/read/read_options.rs @@ -1,6 +1,8 @@ -use crate::StrictnessLevel; +use std::{ffi::OsStr, path::Path}; -use super::general::{open_with_options, ReadResult}; +use crate::{Context, PDBError, StrictnessLevel}; + +use super::general::ReadResult; /// Used to set which format to read the file in. #[derive(Debug, Clone, Copy, Default)] @@ -31,7 +33,7 @@ impl From<&str> for Format { /// /// Generally speaking, when using `ReadOptions`, you'll first call /// [`ReadOptions::new`], then chain calls to methods to set each option, then -/// call [`ReadOptions::read`]. +/// call [`ReadOptions::read`]. All Boolean options are `false` by default. /// /// # Examples /// @@ -45,8 +47,10 @@ impl From<&str> for Format { /// .set_level(StrictnessLevel::Loose) /// .set_discard_hydrogens(true) /// .read("1CRN.pdb"); -// /// ``` +/// +/// The format of the file is inferred by [`ReadOptions::guess_format`] +/// when it is not set explicitly with [`ReadOptions::set_format`]. #[derive(Debug, Default)] pub struct ReadOptions { /// The format to read the file in. @@ -67,6 +71,9 @@ pub struct ReadOptions { /// Only read the first model pub(crate) only_first_model: bool, + + /// Only read atomic coordinates + pub(crate) only_atomic_coords: bool, } impl ReadOptions { @@ -81,6 +88,15 @@ impl ReadOptions { self } + /// Guess the file format based on the file name extensions. + pub fn guess_format(&mut self, filename: &str) -> &mut Self { + if let Some((file_format, is_compressed)) = guess_format(filename) { + self.set_decompress(is_compressed).set_format(file_format) + } else { + self + } + } + /// Sets the strictness level to use when reading the file. pub fn set_level(&mut self, level: StrictnessLevel) -> &mut Self { self.level = level; @@ -112,8 +128,124 @@ impl ReadOptions { self } - /// Reads a file into a [`PDB`] structure. - pub fn read(&self, path: &str) -> ReadResult { - open_with_options(path, self) + /// Sets whether to only parse `ATOM` records in the model file. + pub fn set_only_atomic_coords(&mut self, only_atomic_coords: bool) -> &mut Self { + self.only_atomic_coords = only_atomic_coords; + self + } + + /// Open an atomic data file, either PDB or mmCIF/PDBx, into a [`PDB`] structure. + /// The correct type will be determined based on the file extension. + /// + /// # Errors + /// Returns a `PDBError` if a `BreakingError` is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. + /// + /// # Related + /// If you want to open a file from memory, see [`ReadOptions::read_raw`]. + /// If your file extensions are not canonical, set the format explicitly with [`ReadOptions::set_format`]. + pub fn read(&self, path: impl AsRef) -> ReadResult { + if self.decompress { + // open a decompression stream + let filename = path.as_ref(); + + self.read_auto(filename) + } else { + match self.format { + Format::Pdb => super::pdb::open_pdb_with_options(path, self), + Format::Mmcif => super::mmcif::open_mmcif_with_options(path, self), + Format::Auto => self.read_auto(path), + } + } + } + + /// Open an atomic data file, either PDB or mmCIF/PDBx, into a [`PDB`] structure + /// and automatically determine the file type based on the extension of `path`. + fn read_auto(&self, path: impl AsRef) -> ReadResult { + let filename = path.as_ref(); + if let Some((file_format, is_compressed)) = guess_format(filename) { + if is_compressed { + let file = std::fs::File::open(filename).map_err(|_| { + vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Could not open file", + "Could not open the given file, make sure it exists and you have the correct permissions", + Context::show(filename), + )] + })?; + let decompressor = flate2::read::GzDecoder::new(file); + let reader = std::io::BufReader::new(decompressor); + match file_format { + Format::Pdb => { + super::pdb::open_pdb_raw_with_options(reader, Context::None, self) + } + Format::Mmcif => super::mmcif::open_mmcif_raw_with_options(reader, self), + Format::Auto => Err(vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Could not determine file type", + "Could not determine the type of the gzipped file, use .pdb.gz or .cif.gz", + Context::show(filename), + )]), + } + } else { + match file_format { + Format::Pdb => super::pdb::open_pdb_with_options(path, self), + Format::Mmcif => super::mmcif::open_mmcif_with_options(path, self), + _ => Err(vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Incorrect extension", + "Could not determine the type of the given file extension, make it .pdb or .cif", + Context::show(path.as_ref()), + )]) + } + } + } else { + Err(vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Missing extension", + "The given file does not have an extension, make it .pdb or .cif", + Context::show(path.as_ref()), + )]) + } + } + + /// Parse the input stream into a [`PDB`] struct. To allow for direct streaming from sources, like from RCSB.org. + /// The file format **must** be set explicitly with [`ReadOptions::set_format`]. + /// Returns a PDBError if a BreakingError is found. Otherwise it returns the PDB with all errors/warnings found while parsing it. + /// + /// # Related + /// If you want to open a file, see [`ReadOptions::read`]. + pub fn read_raw(&self, input: std::io::BufReader) -> ReadResult + where + T: std::io::Read, + { + match self.format { + Format::Pdb => super::pdb::open_pdb_raw_with_options(input, Context::None, self), + Format::Mmcif => super::mmcif::open_mmcif_raw_with_options(input, self), + Format::Auto => Err(vec![PDBError::new( + crate::ErrorLevel::BreakingError, + "Could not determine file type", + "Could not determine the type of the input stream, set self.format", + Context::None, + )]), + } + } +} + +/// Guess the file format based on the file name extensions. +fn guess_format(filename: &str) -> Option<(Format, bool)> { + let path = Path::new(filename); + + match path.extension().and_then(OsStr::to_str) { + Some("pdb") | Some("pdb1") => Some((Format::Pdb, false)), + Some("cif") | Some("mmcif") => Some((Format::Mmcif, false)), + Some("gz") => { + let path_ext = Path::new(path.file_stem().and_then(OsStr::to_str).unwrap_or("")); + match path_ext.extension().and_then(OsStr::to_str) { + Some("pdb") | Some("pdb1") => Some((Format::Pdb, true)), + Some("cif") | Some("mmcif") => Some((Format::Mmcif, true)), + _ => None, + } + } + _ => None, } } diff --git a/src/save/mmcif.rs b/src/save/mmcif.rs index 86c8c04..9589248 100644 --- a/src/save/mmcif.rs +++ b/src/save/mmcif.rs @@ -34,10 +34,7 @@ pub fn save_mmcif_gz( compression_level: Option, ) -> Result<(), Vec> { save_mmcif_(pdb, filename, level, |file| { - BufWriter::new(GzEncoder::new( - file, - compression_level.unwrap_or(Compression::default()), - )) + BufWriter::new(GzEncoder::new(file, compression_level.unwrap_or_default())) }) } diff --git a/src/structs/general.md b/src/structs/general.md index 16792e9..d68250d 100644 --- a/src/structs/general.md +++ b/src/structs/general.md @@ -21,10 +21,7 @@ This library follows the hierarchy presented by CCTBX [`Grosse-Kunstleve, R. W. # Iterating over the PDB Hierarchy ```rust use pdbtbx::*; -let (mut pdb, _errors) = pdbtbx::open( - "example-pdbs/1ubq.pdb", - pdbtbx::StrictnessLevel::Medium -).unwrap(); +let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb").unwrap(); // Iterating over all levels for model in pdb.models() { for chain in model.chains() { diff --git a/src/structs/hierarchy.rs b/src/structs/hierarchy.rs index 4ec6dab..2338eed 100644 --- a/src/structs/hierarchy.rs +++ b/src/structs/hierarchy.rs @@ -6,10 +6,7 @@ //! Using the traits you can write more generic functions. //! ```rust //! use pdbtbx::*; -//! let (mut pdb, _errors) = pdbtbx::open( -//! "example-pdbs/1ubq.pdb", -//! pdbtbx::StrictnessLevel::Medium -//! ).unwrap(); +//! let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb").unwrap(); //! //! // Return the X Y coordinates if the conformer name is "HOH" //! fn find_position(hierarchy: impl ContainsAtomConformer) -> Option<(f64, f64)> { diff --git a/src/structs/model.rs b/src/structs/model.rs index 8d66a3c..d3363fe 100644 --- a/src/structs/model.rs +++ b/src/structs/model.rs @@ -688,7 +688,7 @@ mod tests { hierarchy.atom_mut().set_serial_number(123); } // Test that casting it to a 'normal' hierarchy works (needs some 'magic' to get an owned variant) - let hierarchy = a.atoms_with_hierarchy_mut().into_iter().next().unwrap(); + let hierarchy = a.atoms_with_hierarchy_mut().next().unwrap(); assert_eq!(hierarchy.without_mut().chain().id(), "C"); // Test that all changes were properly executed diff --git a/src/structs/pdb.rs b/src/structs/pdb.rs index 4be944e..8ed5b02 100644 --- a/src/structs/pdb.rs +++ b/src/structs/pdb.rs @@ -1,11 +1,16 @@ #![allow(dead_code)] + +use std::collections::HashMap; +use std::fmt; + +use doc_cfg::doc_cfg; +#[cfg(feature = "rayon")] +use rayon::prelude::*; + use crate::structs::hierarchy::*; use crate::transformation::TransformationMatrix; use crate::{reference_tables, PDBError}; use crate::{structs::*, Context}; -use doc_cfg::doc_cfg; -#[cfg(feature = "rayon")] -use rayon::prelude::*; #[cfg_attr(feature = "serde", derive(serde::Serialize, serde::Deserialize))] #[derive(Debug, Clone, PartialEq)] @@ -16,10 +21,7 @@ use rayon::prelude::*; /// /// ```rust /// use pdbtbx::*; -/// let (mut pdb, _errors) = pdbtbx::open( -/// "example-pdbs/1ubq.pdb", -/// StrictnessLevel::Medium -/// ).unwrap(); +/// let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1ubq.pdb").unwrap(); /// /// pdb.remove_atoms_by(|atom| atom.element() == Some(&Element::H)); // Remove all H atoms /// @@ -468,7 +470,7 @@ impl<'a> PDB { /// Find all hierarchies matching the given search. For more details see [Search]. /// ``` /// use pdbtbx::*; - /// let (pdb, errors) = open_pdb("example-pdbs/1ubq.pdb", StrictnessLevel::Loose).unwrap(); + /// let (pdb, errors) = ReadOptions::new().set_level(StrictnessLevel::Loose).read("example-pdbs/1ubq.pdb").unwrap(); /// let selection = pdb.find( /// Term::ChainId("A".to_owned()) /// & Term::ConformerName("GLY".to_owned()) @@ -1073,8 +1075,6 @@ impl<'a> PDB { } } -use std::collections::HashMap; -use std::fmt; impl fmt::Display for PDB { fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result { write!(f, "PDB Models: {}", self.models.len()) @@ -1105,10 +1105,11 @@ impl FromIterator for PDB { #[cfg(test)] #[allow(clippy::unwrap_used)] mod tests { - use crate::open_pdb; + use std::path::Path; + + use crate::ReadOptions; use super::*; - use std::path::Path; #[test] fn remove_model() { @@ -1120,7 +1121,10 @@ mod tests { if path.extension().unwrap() != "pdb" { continue; } - let (pdb, _) = open_pdb(path.to_str().unwrap(), crate::StrictnessLevel::Loose).unwrap(); + let (pdb, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(path.to_str().unwrap()) + .unwrap(); let model_count = pdb.model_count(); let mut test_pdb = pdb.clone(); @@ -1146,7 +1150,10 @@ mod tests { .join("example-pdbs") .join("models.pdb"); - let (pdb, _) = crate::open(path.to_str().unwrap(), crate::StrictnessLevel::Loose).unwrap(); + let (pdb, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(path.to_str().unwrap()) + .unwrap(); // Has 6 models let model_count = pdb.model_count(); @@ -1387,7 +1394,10 @@ mod tests { let path = Path::new(env!("CARGO_MANIFEST_DIR")) .join("example-pdbs") .join("1yyf.pdb"); - let (pdb, _) = crate::open(path.to_str().unwrap(), crate::StrictnessLevel::Loose).unwrap(); + let (pdb, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(path.to_str().unwrap()) + .unwrap(); let chainmap = pdb.chains_in_contact(5.0); @@ -1408,7 +1418,10 @@ mod tests { let path = Path::new(env!("CARGO_MANIFEST_DIR")) .join("example-pdbs") .join("1ubq.pdb"); - let (pdb, _) = crate::open(path.to_str().unwrap(), crate::StrictnessLevel::Loose).unwrap(); + let (pdb, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(path.to_str().unwrap()) + .unwrap(); let reslist = pdb.unique_conformer_names(); let expected_reslist: Vec = vec![ diff --git a/src/structs/search.rs b/src/structs/search.rs index cfa76eb..c87e5b4 100644 --- a/src/structs/search.rs +++ b/src/structs/search.rs @@ -128,7 +128,7 @@ impl Term { /// /// ``` /// use pdbtbx::*; -/// let (pdb, _errors) = open("example-pdbs/1ubq.pdb", StrictnessLevel::Medium).unwrap(); +/// let (pdb, _errors) = open("example-pdbs/1ubq.pdb").unwrap(); /// let selection = pdb.find( /// Term::ConformerName("ALA".to_owned()) & !Term::Element(Element::N)); /// for hierarchy in selection { diff --git a/tests/atomic_only.rs b/tests/atomic_only.rs new file mode 100644 index 0000000..0038ca0 --- /dev/null +++ b/tests/atomic_only.rs @@ -0,0 +1,24 @@ +// Test only reading the first model from PDB files. + +use pdbtbx::*; + +#[test] +fn only_read_atoms() { + // PDB parser + assert_eq!(1871, count_atoms("example-pdbs/rosetta_model.pdb", false)); + assert_eq!(1871, count_atoms("example-pdbs/rosetta_model.pdb", true)); + + // TODO: mmCIF parser + // assert_eq!(1871, count_atoms("example-pdbs/rosetta_model.cif", false)); + // assert_eq!(1871, count_atoms("example-pdbs/rosetta_model.cif", true)); +} + +fn count_atoms(filename: &str, only_atoms: bool) -> usize { + let (structure, _errors) = ReadOptions::default() + .set_level(StrictnessLevel::Loose) + .set_only_atomic_coords(only_atoms) + .read(filename) + .unwrap(); + + structure.atom_count() +} diff --git a/tests/clipped.rs b/tests/clipped.rs index 7378ea7..eccf5a3 100644 --- a/tests/clipped.rs +++ b/tests/clipped.rs @@ -14,7 +14,10 @@ fn clipped() { // make dumps directory std::fs::create_dir_all(dump_dir).unwrap(); - let (pdb, errors) = pdbtbx::open(path, StrictnessLevel::Strict).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read(path) + .unwrap(); let pdb_errors = save(&pdb, "dump/large.pdb", StrictnessLevel::Loose); print!("{errors:?}"); print!("{pdb_errors:?}"); diff --git a/tests/duplicate_hydrogens.rs b/tests/duplicate_hydrogens.rs index 6f9ecba..899b040 100644 --- a/tests/duplicate_hydrogens.rs +++ b/tests/duplicate_hydrogens.rs @@ -15,7 +15,7 @@ fn main() { } fn number_of_h(file: &str) -> usize { - let (structure, _errors) = pdbtbx::open(file, pdbtbx::StrictnessLevel::Medium).unwrap(); + let (structure, _errors) = pdbtbx::open(file).unwrap(); println!("{}", structure.atom_count()); diff --git a/tests/ignore_hydrogens.rs b/tests/ignore_hydrogens.rs new file mode 100644 index 0000000..cfbb014 --- /dev/null +++ b/tests/ignore_hydrogens.rs @@ -0,0 +1,32 @@ +// Test reading PDB file and discarding all hydrogen atoms. + +use pdbtbx::*; + +#[test] +fn ignore_hydrogens_in_pdb() { + // PDB parser + assert_eq!( + 947, + count_hydrogens("example-pdbs/rosetta_model.pdb", false) + ); + assert_eq!(0, count_hydrogens("example-pdbs/rosetta_model.pdb", true)); + + // mmCIF parser + assert_eq!( + 947, + count_hydrogens("example-pdbs/rosetta_model.cif", false) + ); + assert_eq!(0, count_hydrogens("example-pdbs/rosetta_model.cif", true)); +} + +fn count_hydrogens(filename: &str, discard_hydrogens: bool) -> usize { + let (structure, _errors) = ReadOptions::default() + .set_level(StrictnessLevel::Loose) + .set_discard_hydrogens(discard_hydrogens) + .read(filename) + .unwrap(); + + structure.atoms().fold(0, |acc, a| { + acc + usize::from(a.element() == Some(&Element::H)) + }) +} diff --git a/tests/insertion_codes.rs b/tests/insertion_codes.rs index fe933ea..4df314f 100644 --- a/tests/insertion_codes.rs +++ b/tests/insertion_codes.rs @@ -8,9 +8,15 @@ fn insertion_codes() { // make dumps directory std::fs::create_dir_all(dump_dir).unwrap(); - let (pdb, errors) = pdbtbx::open(path, StrictnessLevel::Strict).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read(path) + .unwrap(); let pdb_errors = save(&pdb, "dump/insertion_codes.pdb", StrictnessLevel::Loose); - let (pdb2, _) = pdbtbx::open("dump/insertion_codes.pdb", StrictnessLevel::Strict).unwrap(); + let (pdb2, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read("dump/insertion_codes.pdb") + .unwrap(); print!("{errors:?}"); print!("{pdb_errors:?}"); // See that the original file is the same as saved and reopened diff --git a/tests/low_b.rs b/tests/low_b.rs index ff7dabc..b9c380a 100644 --- a/tests/low_b.rs +++ b/tests/low_b.rs @@ -13,7 +13,10 @@ fn low_b_factor_messages() { .into_string() .unwrap(); - let (pdb, errors) = pdbtbx::open(filename, StrictnessLevel::Strict).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read(filename) + .unwrap(); let pdb_errors = validate_pdb(&pdb); print!("{errors:?}"); print!("{pdb_errors:?}"); diff --git a/tests/multi_model.rs b/tests/multi_model.rs new file mode 100644 index 0000000..da17da7 --- /dev/null +++ b/tests/multi_model.rs @@ -0,0 +1,24 @@ +// Test only reading the first model from PDB files. + +use pdbtbx::*; + +#[test] +fn only_read_first_model() { + // PDB parser + assert_eq!(50, count_models("example-pdbs/pTLS-6484.pdb", false)); + assert_eq!(1, count_models("example-pdbs/pTLS-6484.pdb", true)); + + // mmCIF parser + assert_eq!(50, count_models("example-pdbs/pTLS-6484.cif", false)); + assert_eq!(1, count_models("example-pdbs/pTLS-6484.cif", true)); +} + +fn count_models(filename: &str, only_first_model: bool) -> usize { + let (structure, _errors) = ReadOptions::default() + .set_level(StrictnessLevel::Loose) + .set_only_first_model(only_first_model) + .read(filename) + .unwrap(); + + structure.model_count() +} diff --git a/tests/read_write_pdbs.rs b/tests/read_write_pdbs.rs index 1af51ba..9f2aac6 100644 --- a/tests/read_write_pdbs.rs +++ b/tests/read_write_pdbs.rs @@ -1,8 +1,9 @@ -use pdbtbx::*; use std::path::Path; use std::time::Instant; use std::{env, fs}; +use pdbtbx::*; + #[test] fn run_pdbs() { let current_dir = env::current_dir().unwrap(); @@ -44,7 +45,10 @@ fn do_something(file: &str, folder: &str, name: &str) { println!("Working on file: {file}"); let now = Instant::now(); - let (pdb, errors) = open(file, StrictnessLevel::Loose).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(file) + .unwrap(); let time = now.elapsed(); @@ -106,7 +110,9 @@ fn do_something(file: &str, folder: &str, name: &str) { StrictnessLevel::Loose, ) .expect("PDB resave not successful"); - let (_saved_pdb, _) = open(folder.to_string() + name + ".pdb", StrictnessLevel::Loose) + let (_saved_pdb, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(folder.to_string() + name + ".pdb") .expect("PDB reparse not successful"); //assert_eq!(pdb, saved_pdb); } @@ -116,7 +122,9 @@ fn do_something(file: &str, folder: &str, name: &str) { StrictnessLevel::Loose, ) .expect("mmCIF resave not successful"); - let (_saved_mmcif, _) = open(folder.to_string() + name + ".cif", StrictnessLevel::Loose) + let (_saved_mmcif, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Loose) + .read(folder.to_string() + name + ".cif") .expect("mmCIF reparse not successful"); // These should be equal in the future @@ -157,7 +165,10 @@ fn save_pdb_strict() { let res = save(&pdb, &name, StrictnessLevel::Strict); assert!(res.is_ok()); - let (_pdb, errors) = crate::open(&name, StrictnessLevel::Strict).unwrap(); + let (_pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read(&name) + .unwrap(); assert_eq!(errors.len(), 0); // Do it also for gzip @@ -174,7 +185,11 @@ fn save_pdb_strict() { let res = save_gz(&pdb, &name, StrictnessLevel::Strict, None); assert!(res.is_ok()); - let (_pdb, errors) = crate::open_gz(&name, StrictnessLevel::Strict).unwrap(); + let (_pdb, errors) = ReadOptions::default() + .set_level(StrictnessLevel::Strict) + .guess_format(name.as_str()) + .read(&name) + .unwrap(); assert_eq!(errors.len(), 0); } } @@ -198,7 +213,10 @@ fn save_mmcif_strict() { let res = save(&pdb, &name, StrictnessLevel::Strict); println!("{res:?}"); assert!(res.is_ok()); - let (_pdb, errors) = crate::open(&name, StrictnessLevel::Strict).unwrap(); + let (_pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read(&name) + .unwrap(); assert_eq!(errors.len(), 0); // Do it also for gzip @@ -215,7 +233,11 @@ fn save_mmcif_strict() { let res = save_gz(&pdb, &name, StrictnessLevel::Strict, None); assert!(res.is_ok()); - let (_pdb, errors) = crate::open_gz(&name, StrictnessLevel::Strict).unwrap(); + let (_pdb, errors) = ReadOptions::default() + .set_level(StrictnessLevel::Strict) + .guess_format(name.as_str()) + .read(&name) + .unwrap(); assert_eq!(errors.len(), 0); } } diff --git a/tests/wrapping_atom_number.rs b/tests/wrapping_atom_number.rs index e95903b..b370ae5 100644 --- a/tests/wrapping_atom_number.rs +++ b/tests/wrapping_atom_number.rs @@ -3,9 +3,15 @@ use pdbtbx::*; /// Open a test file containing more than 9999 residues and 99999 atoms which leads to atom and residue serial numbers that are wrapped #[test] fn wrapping_residue_number() { - let (pdb, errors) = pdbtbx::open("example-pdbs/large.pdb", StrictnessLevel::Strict).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read("example-pdbs/large.pdb") + .unwrap(); let pdb_errors = save(&pdb, "dump/large.pdb", StrictnessLevel::Loose); - let (pdb2, _) = pdbtbx::open("dump/large.pdb", StrictnessLevel::Strict).unwrap(); + let (pdb2, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read("dump/large.pdb") + .unwrap(); print!("{errors:?}"); print!("{pdb_errors:?}"); // See that the original file is the same as saved and reopened diff --git a/tests/wrapping_residue_number.rs b/tests/wrapping_residue_number.rs index 8a88d88..c4ee13c 100644 --- a/tests/wrapping_residue_number.rs +++ b/tests/wrapping_residue_number.rs @@ -3,9 +3,15 @@ use pdbtbx::*; /// Open a test file containing 87449 waters so with more than 29000 residues which leads to residue serial numbers that are wrapped #[test] fn wrapping_residue_number() { - let (pdb, errors) = pdbtbx::open("example-pdbs/eq.pdb", StrictnessLevel::Strict).unwrap(); + let (pdb, errors) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read("example-pdbs/eq.pdb") + .unwrap(); let pdb_errors = save(&pdb, "dump/eq.pdb", StrictnessLevel::Loose); - let (pdb2, _) = pdbtbx::open("dump/eq.pdb", StrictnessLevel::Strict).unwrap(); + let (pdb2, _) = ReadOptions::default() + .set_level(crate::StrictnessLevel::Strict) + .read("dump/eq.pdb") + .unwrap(); print!("{errors:?}"); print!("{pdb_errors:?}"); // See that the original file is the same as saved and reopened