From c236b5d0158ba338e39e15a0776845507a3915cf Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Sat, 23 Sep 2017 22:48:45 +0200
Subject: [PATCH] Started CIF parser
---
examples/1cbs_updated.cif | 2645 +++++++++++++++++
package.json | 3 +-
src/reader/cif/binary-field.ts | 1 +
src/reader/cif/binary-parser.ts | 1 +
src/reader/cif/{data.ts => data-model.ts} | 17 +-
src/reader/cif/schema.ts | 49 +-
src/reader/cif/schema/ccd.ts | 0
src/reader/cif/schema/density.ts | 0
src/reader/cif/schema/mmcif.ts | 0
src/reader/cif/text-field.ts | 84 +
src/reader/cif/text-parser.ts | 594 ++++
src/reader/common/column.ts | 4 +-
src/reader/common/text/column/fixed.ts | 24 +-
src/reader/spec/cif.spec.ts | 53 +-
.../{common => }/spec/fixed-column.spec.ts | 4 +-
src/script.ts | 139 +-
src/utils/msgpack/decode.ts | 227 ++
src/utils/msgpack/encode.ts | 296 ++
src/utils/utf8.ts | 124 +
19 files changed, 4123 insertions(+), 142 deletions(-)
create mode 100644 examples/1cbs_updated.cif
create mode 100644 src/reader/cif/binary-field.ts
create mode 100644 src/reader/cif/binary-parser.ts
rename src/reader/cif/{data.ts => data-model.ts} (71%)
create mode 100644 src/reader/cif/schema/ccd.ts
create mode 100644 src/reader/cif/schema/density.ts
create mode 100644 src/reader/cif/schema/mmcif.ts
create mode 100644 src/reader/cif/text-field.ts
create mode 100644 src/reader/cif/text-parser.ts
rename src/reader/{common => }/spec/fixed-column.spec.ts (92%)
create mode 100644 src/utils/msgpack/decode.ts
create mode 100644 src/utils/msgpack/encode.ts
create mode 100644 src/utils/utf8.ts
diff --git a/examples/1cbs_updated.cif b/examples/1cbs_updated.cif
new file mode 100644
index 000000000..f63d6d666
--- /dev/null
+++ b/examples/1cbs_updated.cif
@@ -0,0 +1,2645 @@
+data_1CBS
+#
+_entry.id 1CBS
+#
+loop_
+_citation.id
+_citation.title
+_citation.journal_abbrev
+_citation.journal_volume
+_citation.page_first
+_citation.page_last
+_citation.year
+_citation.journal_id_ASTM
+_citation.country
+_citation.journal_id_ISSN
+_citation.journal_id_CSD
+_citation.book_publisher
+_citation.pdbx_database_id_PubMed
+_citation.pdbx_database_id_DOI
+primary "Crystal structures of cellular retinoic acid binding proteins I and II in complex with all-trans-retinoic acid and a synthetic retinoid." Structure 2 1241 1258 1994 STRUE6 UK 0969-2126 2005 ? 7704533 10.1016/S0969-2126(94)00125-1
+1 "Lipid-Binding Proteins: A Family of Fatty Acid and Retinoid Transport Proteins" "Adv. Protein Chem." 45 89 ? 1994 APCHA2 US 0065-3233 0433 ? ? ?
+2 "Crystallisation and Preliminary X-Ray Analysis of Recombinant Bovine Cellular Retinoic Acid-Binding Protein" "Acta Crystallogr. D Biol. Crystallogr." 50 370 ? 1994 ABCRE6 DK 0907-4449 0766 ? ? ?
+3 "Crystallographic Studies on a Family of Lipophilic Transport Proteins. Refinement of P2 Myelin Protein and the Structure Determination and Refinement of Cellular Retinol-Binding Protein in Complex with All-Trans-Retinol" "J. Mol. Biol." 230 1225 ? 1993 JMOBAK UK 0022-2836 0070 ? ? ?
+4 "The Three-Dimensional Structure of P2 Myelin Protein" "EMBO J." 7 1597 ? 1988 EMJODG UK 0261-4189 0897 ? ? ?
+#
+loop_
+_citation_author.citation_id
+_citation_author.name
+_citation_author.ordinal
+primary "Kleywegt, G.J." 1
+primary "Bergfors, T." 2
+primary "Senn, H." 3
+primary "Le Motte, P." 4
+primary "Gsell, B." 5
+primary "Shudo, K." 6
+primary "Jones, T.A." 7
+1 "Banaszak, L." 8
+1 "Winter, N." 9
+1 "Xu, Z." 10
+1 "Bernlohr, D.A." 11
+1 "Cowan, S.W." 12
+1 "Jones, T.A." 13
+2 "Bergfors, T." 14
+2 "Kleywegt, G.J." 15
+2 "Jones, T.A." 16
+3 "Cowan, S.W." 17
+3 "Newcomer, M.E." 18
+3 "Jones, T.A." 19
+4 "Jones, T.A." 20
+4 "Bergfors, T." 21
+4 "Sedzik, J." 22
+4 "Unge, T." 23
+#
+_cell.entry_id 1CBS
+_cell.length_a 45.650
+_cell.length_b 47.560
+_cell.length_c 77.610
+_cell.angle_alpha 90.00
+_cell.angle_beta 90.00
+_cell.angle_gamma 90.00
+_cell.Z_PDB 4
+_cell.pdbx_unique_axis ?
+#
+_symmetry.entry_id 1CBS
+_symmetry.space_group_name_H-M "P 21 21 21"
+_symmetry.pdbx_full_space_group_name_H-M ?
+_symmetry.cell_setting ?
+_symmetry.Int_Tables_number ?
+#
+loop_
+_entity.id
+_entity.type
+_entity.src_method
+_entity.pdbx_description
+_entity.formula_weight
+_entity.pdbx_number_of_molecules
+_entity.details
+1 polymer man "CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II" 15581.933 1 ?
+2 non-polymer syn "RETINOIC ACID" 300.440 1 ?
+3 water nat water 18.015 100 ?
+#
+_entity_poly.entity_id 1
+_entity_poly.type polypeptide(L)
+_entity_poly.nstd_linkage no
+_entity_poly.nstd_monomer no
+_entity_poly.pdbx_seq_one_letter_code
+;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP
+CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
+;
+
+_entity_poly.pdbx_seq_one_letter_code_can
+;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP
+CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
+;
+
+_entity_poly.pdbx_strand_id A
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 PRO n
+1 2 ASN n
+1 3 PHE n
+1 4 SER n
+1 5 GLY n
+1 6 ASN n
+1 7 TRP n
+1 8 LYS n
+1 9 ILE n
+1 10 ILE n
+1 11 ARG n
+1 12 SER n
+1 13 GLU n
+1 14 ASN n
+1 15 PHE n
+1 16 GLU n
+1 17 GLU n
+1 18 LEU n
+1 19 LEU n
+1 20 LYS n
+1 21 VAL n
+1 22 LEU n
+1 23 GLY n
+1 24 VAL n
+1 25 ASN n
+1 26 VAL n
+1 27 MET n
+1 28 LEU n
+1 29 ARG n
+1 30 LYS n
+1 31 ILE n
+1 32 ALA n
+1 33 VAL n
+1 34 ALA n
+1 35 ALA n
+1 36 ALA n
+1 37 SER n
+1 38 LYS n
+1 39 PRO n
+1 40 ALA n
+1 41 VAL n
+1 42 GLU n
+1 43 ILE n
+1 44 LYS n
+1 45 GLN n
+1 46 GLU n
+1 47 GLY n
+1 48 ASP n
+1 49 THR n
+1 50 PHE n
+1 51 TYR n
+1 52 ILE n
+1 53 LYS n
+1 54 THR n
+1 55 SER n
+1 56 THR n
+1 57 THR n
+1 58 VAL n
+1 59 ARG n
+1 60 THR n
+1 61 THR n
+1 62 GLU n
+1 63 ILE n
+1 64 ASN n
+1 65 PHE n
+1 66 LYS n
+1 67 VAL n
+1 68 GLY n
+1 69 GLU n
+1 70 GLU n
+1 71 PHE n
+1 72 GLU n
+1 73 GLU n
+1 74 GLN n
+1 75 THR n
+1 76 VAL n
+1 77 ASP n
+1 78 GLY n
+1 79 ARG n
+1 80 PRO n
+1 81 CYS n
+1 82 LYS n
+1 83 SER n
+1 84 LEU n
+1 85 VAL n
+1 86 LYS n
+1 87 TRP n
+1 88 GLU n
+1 89 SER n
+1 90 GLU n
+1 91 ASN n
+1 92 LYS n
+1 93 MET n
+1 94 VAL n
+1 95 CYS n
+1 96 GLU n
+1 97 GLN n
+1 98 LYS n
+1 99 LEU n
+1 100 LEU n
+1 101 LYS n
+1 102 GLY n
+1 103 GLU n
+1 104 GLY n
+1 105 PRO n
+1 106 LYS n
+1 107 THR n
+1 108 SER n
+1 109 TRP n
+1 110 THR n
+1 111 ARG n
+1 112 GLU n
+1 113 LEU n
+1 114 THR n
+1 115 ASN n
+1 116 ASP n
+1 117 GLY n
+1 118 GLU n
+1 119 LEU n
+1 120 ILE n
+1 121 LEU n
+1 122 THR n
+1 123 MET n
+1 124 THR n
+1 125 ALA n
+1 126 ASP n
+1 127 ASP n
+1 128 VAL n
+1 129 VAL n
+1 130 CYS n
+1 131 THR n
+1 132 ARG n
+1 133 VAL n
+1 134 TYR n
+1 135 VAL n
+1 136 ARG n
+1 137 GLU n
+#
+_entity_src_gen.entity_id 1
+_entity_src_gen.gene_src_common_name human
+_entity_src_gen.gene_src_genus Homo
+_entity_src_gen.pdbx_gene_src_gene "HUMAN CRABP-II"
+_entity_src_gen.gene_src_species ?
+_entity_src_gen.gene_src_strain ?
+_entity_src_gen.gene_src_tissue ?
+_entity_src_gen.gene_src_tissue_fraction ?
+_entity_src_gen.gene_src_details ?
+_entity_src_gen.pdbx_gene_src_fragment ?
+_entity_src_gen.pdbx_gene_src_scientific_name "Homo sapiens"
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606
+_entity_src_gen.pdbx_gene_src_variant ?
+_entity_src_gen.pdbx_gene_src_cell_line BL21
+_entity_src_gen.pdbx_gene_src_atcc ?
+_entity_src_gen.pdbx_gene_src_organ ?
+_entity_src_gen.pdbx_gene_src_organelle ?
+_entity_src_gen.pdbx_gene_src_cell ?
+_entity_src_gen.pdbx_gene_src_cellular_location ?
+_entity_src_gen.host_org_common_name ?
+_entity_src_gen.pdbx_host_org_scientific_name "Escherichia coli BL21(DE3)"
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008
+_entity_src_gen.host_org_genus Escherichia
+_entity_src_gen.pdbx_host_org_gene ?
+_entity_src_gen.pdbx_host_org_organ ?
+_entity_src_gen.host_org_species "Escherichia coli"
+_entity_src_gen.pdbx_host_org_tissue ?
+_entity_src_gen.pdbx_host_org_tissue_fraction ?
+_entity_src_gen.pdbx_host_org_strain "BL21 (DE3)"
+_entity_src_gen.pdbx_host_org_variant ?
+_entity_src_gen.pdbx_host_org_cell_line ?
+_entity_src_gen.pdbx_host_org_atcc ?
+_entity_src_gen.pdbx_host_org_culture_collection ?
+_entity_src_gen.pdbx_host_org_cell ?
+_entity_src_gen.pdbx_host_org_organelle ?
+_entity_src_gen.pdbx_host_org_cellular_location ?
+_entity_src_gen.pdbx_host_org_vector_type ?
+_entity_src_gen.pdbx_host_org_vector ?
+_entity_src_gen.plasmid_name PET-3A
+_entity_src_gen.plasmid_details ?
+_entity_src_gen.pdbx_description ?
+#
+_struct_ref.id 1
+_struct_ref.db_name UNP
+_struct_ref.db_code RABP2_HUMAN
+_struct_ref.entity_id 1
+_struct_ref.pdbx_db_accession P29373
+_struct_ref.pdbx_align_begin 1
+_struct_ref.pdbx_seq_one_letter_code
+;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRT
+TEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELI
+LTMTADDVVCTRVYVRE
+;
+
+_struct_ref.biol_id .
+#
+_struct_ref_seq.align_id 1
+_struct_ref_seq.ref_id 1
+_struct_ref_seq.pdbx_PDB_id_code 1CBS
+_struct_ref_seq.pdbx_strand_id A
+_struct_ref_seq.seq_align_beg 1
+_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
+_struct_ref_seq.seq_align_end 137
+_struct_ref_seq.pdbx_seq_align_end_ins_code ?
+_struct_ref_seq.pdbx_db_accession P29373
+_struct_ref_seq.db_align_beg 1
+_struct_ref_seq.pdbx_db_align_beg_ins_code ?
+_struct_ref_seq.db_align_end 137
+_struct_ref_seq.pdbx_db_align_end_ins_code ?
+_struct_ref_seq.pdbx_auth_seq_align_beg 1
+_struct_ref_seq.pdbx_auth_seq_align_end 137
+#
+loop_
+_chem_comp.id
+_chem_comp.type
+_chem_comp.mon_nstd_flag
+_chem_comp.name
+_chem_comp.pdbx_synonyms
+_chem_comp.formula
+_chem_comp.formula_weight
+PRO "L-peptide linking" y PROLINE ? "C5 H9 N O2" 115.132
+ASN "L-peptide linking" y ASPARAGINE ? "C4 H8 N2 O3" 132.119
+PHE "L-peptide linking" y PHENYLALANINE ? "C9 H11 N O2" 165.191
+SER "L-peptide linking" y SERINE ? "C3 H7 N O3" 105.093
+GLY "PEPTIDE LINKING" y GLYCINE ? "C2 H5 N O2" 75.067
+TRP "L-peptide linking" y TRYPTOPHAN ? "C11 H12 N2 O2" 204.228
+LYS "L-peptide linking" y LYSINE ? "C6 H15 N2 O2 1" 147.197
+ILE "L-peptide linking" y ISOLEUCINE ? "C6 H13 N O2" 131.174
+ARG "L-peptide linking" y ARGININE ? "C6 H15 N4 O2 1" 175.210
+GLU "L-peptide linking" y "GLUTAMIC ACID" ? "C5 H9 N O4" 147.130
+LEU "L-peptide linking" y LEUCINE ? "C6 H13 N O2" 131.174
+VAL "L-peptide linking" y VALINE ? "C5 H11 N O2" 117.147
+MET "L-peptide linking" y METHIONINE ? "C5 H11 N O2 S" 149.207
+ALA "L-peptide linking" y ALANINE ? "C3 H7 N O2" 89.094
+GLN "L-peptide linking" y GLUTAMINE ? "C5 H10 N2 O3" 146.146
+ASP "L-peptide linking" y "ASPARTIC ACID" ? "C4 H7 N O4" 133.104
+THR "L-peptide linking" y THREONINE ? "C4 H9 N O3" 119.120
+TYR "L-peptide linking" y TYROSINE ? "C9 H11 N O3" 181.191
+CYS "L-peptide linking" y CYSTEINE ? "C3 H7 N O2 S" 121.154
+REA NON-POLYMER . "RETINOIC ACID" ? "C20 H28 O2" 300.440
+HOH NON-POLYMER . WATER ? "H2 O" 18.015
+#
+_exptl.entry_id 1CBS
+_exptl.method "X-ray diffraction"
+_exptl.crystals_number ?
+#
+_exptl_crystal.id 1
+_exptl_crystal.density_meas ?
+_exptl_crystal.density_Matthews 2.70
+_exptl_crystal.density_percent_sol 54.49
+_exptl_crystal.description ?
+#
+_diffrn.id 1
+_diffrn.ambient_temp ?
+_diffrn.ambient_temp_details ?
+_diffrn.crystal_id 1
+#
+_diffrn_radiation.diffrn_id 1
+_diffrn_radiation.wavelength_id 1
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ?
+_diffrn_radiation.monochromator ?
+_diffrn_radiation.pdbx_diffrn_protocol ?
+_diffrn_radiation.pdbx_scattering_type x-ray
+#
+_diffrn_radiation_wavelength.id 1
+_diffrn_radiation_wavelength.wavelength .
+_diffrn_radiation_wavelength.wt 1.0
+#
+_reflns.entry_id 1CBS
+_reflns.observed_criterion_sigma_I 3.
+_reflns.observed_criterion_sigma_F ?
+_reflns.d_resolution_low ?
+_reflns.d_resolution_high ?
+_reflns.number_obs 14678
+_reflns.number_all ?
+_reflns.percent_possible_obs 90.3
+_reflns.pdbx_Rmerge_I_obs ?
+_reflns.pdbx_Rsym_value ?
+_reflns.pdbx_netI_over_sigmaI ?
+_reflns.B_iso_Wilson_estimate ?
+_reflns.pdbx_redundancy ?
+_reflns.pdbx_ordinal 1
+_reflns.pdbx_diffrn_id 1
+#
+_computing.entry_id 1CBS
+_computing.pdbx_data_reduction_ii ?
+_computing.pdbx_data_reduction_ds ?
+_computing.data_collection ?
+_computing.structure_solution X-PLOR
+_computing.structure_refinement XPLOR
+_computing.pdbx_structure_refinement_method ?
+#
+_refine.entry_id 1CBS
+_refine.ls_number_reflns_obs 14312
+_refine.ls_number_reflns_all ?
+_refine.pdbx_ls_sigma_I ?
+_refine.pdbx_ls_sigma_F 2.
+_refine.pdbx_data_cutoff_high_absF ?
+_refine.pdbx_data_cutoff_low_absF ?
+_refine.pdbx_data_cutoff_high_rms_absF ?
+_refine.ls_d_res_low 8.0
+_refine.ls_d_res_high 1.8
+_refine.ls_percent_reflns_obs 90.3
+_refine.ls_R_factor_obs 0.2000000
+_refine.ls_R_factor_all ?
+_refine.ls_R_factor_R_work 0.2000000
+_refine.ls_R_factor_R_free 0.2370000
+_refine.ls_R_factor_R_free_error ?
+_refine.ls_R_factor_R_free_error_details ?
+_refine.ls_percent_reflns_R_free ?
+_refine.ls_number_reflns_R_free ?
+_refine.ls_number_parameters ?
+_refine.ls_number_restraints ?
+_refine.occupancy_min ?
+_refine.occupancy_max ?
+_refine.B_iso_mean 16.6
+_refine.aniso_B[1][1] ?
+_refine.aniso_B[2][2] ?
+_refine.aniso_B[3][3] ?
+_refine.aniso_B[1][2] ?
+_refine.aniso_B[1][3] ?
+_refine.aniso_B[2][3] ?
+_refine.solvent_model_details ?
+_refine.solvent_model_param_ksol ?
+_refine.solvent_model_param_bsol ?
+_refine.pdbx_ls_cross_valid_method ?
+_refine.details ?
+_refine.pdbx_starting_model ?
+_refine.pdbx_method_to_determine_struct ?
+_refine.pdbx_isotropic_thermal_model ?
+_refine.pdbx_stereochemistry_target_values ?
+_refine.pdbx_stereochem_target_val_spec_case ?
+_refine.pdbx_R_Free_selection_details ?
+_refine.pdbx_overall_ESU_R ?
+_refine.pdbx_overall_ESU_R_Free ?
+_refine.overall_SU_ML ?
+_refine.overall_SU_B ?
+_refine.pdbx_refine_id "X-ray diffraction"
+_refine.pdbx_diffrn_id 1
+#
+_refine_analyze.entry_id 1CBS
+_refine_analyze.Luzzati_coordinate_error_obs 0.2
+_refine_analyze.Luzzati_sigma_a_obs ?
+_refine_analyze.Luzzati_d_res_low_obs ?
+_refine_analyze.Luzzati_coordinate_error_free ?
+_refine_analyze.Luzzati_sigma_a_free ?
+_refine_analyze.Luzzati_d_res_low_free ?
+_refine_analyze.number_disordered_residues ?
+_refine_analyze.occupancy_sum_hydrogen ?
+_refine_analyze.occupancy_sum_non_hydrogen ?
+_refine_analyze.pdbx_refine_id "X-ray diffraction"
+#
+_refine_hist.pdbx_refine_id "X-ray diffraction"
+_refine_hist.cycle_id LAST
+_refine_hist.pdbx_number_atoms_protein 1091
+_refine_hist.pdbx_number_atoms_nucleic_acid 0
+_refine_hist.pdbx_number_atoms_ligand 22
+_refine_hist.number_atoms_solvent 100
+_refine_hist.number_atoms_total 1213
+_refine_hist.d_res_high 1.8
+_refine_hist.d_res_low 8.0
+#
+loop_
+_refine_ls_restr.type
+_refine_ls_restr.dev_ideal
+_refine_ls_restr.dev_ideal_target
+_refine_ls_restr.weight
+_refine_ls_restr.number
+_refine_ls_restr.pdbx_refine_id
+x_bond_d 0.010 ? ? ? "X-ray diffraction"
+x_bond_d_na ? ? ? ? "X-ray diffraction"
+x_bond_d_prot ? ? ? ? "X-ray diffraction"
+x_angle_d ? ? ? ? "X-ray diffraction"
+x_angle_d_na ? ? ? ? "X-ray diffraction"
+x_angle_d_prot ? ? ? ? "X-ray diffraction"
+x_angle_deg 1.51 ? ? ? "X-ray diffraction"
+x_angle_deg_na ? ? ? ? "X-ray diffraction"
+x_angle_deg_prot ? ? ? ? "X-ray diffraction"
+x_dihedral_angle_d 27.4 ? ? ? "X-ray diffraction"
+x_dihedral_angle_d_na ? ? ? ? "X-ray diffraction"
+x_dihedral_angle_d_prot ? ? ? ? "X-ray diffraction"
+x_improper_angle_d 1.32 ? ? ? "X-ray diffraction"
+x_improper_angle_d_na ? ? ? ? "X-ray diffraction"
+x_improper_angle_d_prot ? ? ? ? "X-ray diffraction"
+x_mcbond_it ? ? ? ? "X-ray diffraction"
+x_mcangle_it ? ? ? ? "X-ray diffraction"
+x_scbond_it ? ? ? ? "X-ray diffraction"
+x_scangle_it ? ? ? ? "X-ray diffraction"
+#
+_struct.entry_id 1CBS
+_struct.title "CRYSTAL STRUCTURE OF CELLULAR RETINOIC-ACID-BINDING PROTEINS I AND II IN COMPLEX WITH ALL-TRANS-RETINOIC ACID AND A SYNTHETIC RETINOID"
+_struct.pdbx_descriptor "CELLULAR RETINOIC-ACID-BINDING PROTEIN TYPE II COMPLEXED WITH ALL-TRANS-RETINOIC ACID (THE PRESUMED PHYSIOLOGICAL LIGAND)"
+_struct.pdbx_model_details ?
+_struct.pdbx_CASP_flag ?
+_struct.pdbx_model_type_details ?
+#
+_struct_keywords.entry_id 1CBS
+_struct_keywords.pdbx_keywords "RETINOIC-ACID TRANSPORT"
+_struct_keywords.text "RETINOIC-ACID TRANSPORT"
+#
+loop_
+_struct_asym.id
+_struct_asym.pdbx_blank_PDB_chainid_flag
+_struct_asym.pdbx_modified
+_struct_asym.entity_id
+_struct_asym.details
+A N N 1 ?
+B N N 2 ?
+C N N 3 ?
+#
+_struct_biol.id 1
+#
+loop_
+_struct_conf.conf_type_id
+_struct_conf.id
+_struct_conf.pdbx_PDB_helix_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.pdbx_beg_PDB_ins_code
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+_struct_conf.pdbx_end_PDB_ins_code
+_struct_conf.beg_auth_comp_id
+_struct_conf.beg_auth_asym_id
+_struct_conf.beg_auth_seq_id
+_struct_conf.end_auth_comp_id
+_struct_conf.end_auth_asym_id
+_struct_conf.end_auth_seq_id
+_struct_conf.pdbx_PDB_helix_class
+_struct_conf.details
+_struct_conf.pdbx_PDB_helix_length
+HELX_P HELX_P1 1 ASN A 14 ? LEU A 22 ? ASN A 14 LEU A 22 1 ? 9
+HELX_P HELX_P2 2 ASN A 25 ? SER A 37 ? ASN A 25 SER A 37 1 ? 13
+#
+_struct_conf_type.id HELX_P
+_struct_conf_type.criteria ?
+_struct_conf_type.reference ?
+#
+_struct_sheet.id A
+_struct_sheet.type ?
+_struct_sheet.number_strands 10
+_struct_sheet.details ?
+#
+loop_
+_struct_sheet_order.sheet_id
+_struct_sheet_order.range_id_1
+_struct_sheet_order.range_id_2
+_struct_sheet_order.offset
+_struct_sheet_order.sense
+A 1 2 ? anti-parallel
+A 2 3 ? anti-parallel
+A 3 4 ? anti-parallel
+A 4 5 ? anti-parallel
+A 5 6 ? anti-parallel
+A 6 7 ? anti-parallel
+A 7 8 ? anti-parallel
+A 8 9 ? anti-parallel
+A 9 10 ? anti-parallel
+#
+loop_
+_struct_sheet_range.sheet_id
+_struct_sheet_range.id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.pdbx_beg_PDB_ins_code
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+_struct_sheet_range.pdbx_end_PDB_ins_code
+_struct_sheet_range.symmetry
+_struct_sheet_range.beg_auth_comp_id
+_struct_sheet_range.beg_auth_asym_id
+_struct_sheet_range.beg_auth_seq_id
+_struct_sheet_range.end_auth_comp_id
+_struct_sheet_range.end_auth_asym_id
+_struct_sheet_range.end_auth_seq_id
+A 1 THR A 60 ? LYS A 66 ? ? THR A 60 LYS A 66
+A 2 THR A 49 ? SER A 55 ? ? THR A 49 SER A 55
+A 3 ALA A 40 ? GLU A 46 ? ? ALA A 40 GLU A 46
+A 4 GLY A 5 ? GLU A 13 ? ? GLY A 5 GLU A 13
+A 5 VAL A 128 ? ARG A 136 ? ? VAL A 128 ARG A 136
+A 6 LEU A 119 ? ALA A 125 ? ? LEU A 119 ALA A 125
+A 7 THR A 107 ? LEU A 113 ? ? THR A 107 LEU A 113
+A 8 LYS A 92 ? LEU A 99 ? ? LYS A 92 LEU A 99
+A 9 PRO A 80 ? SER A 89 ? ? PRO A 80 SER A 89
+A 10 PHE A 71 ? GLN A 74 ? ? PHE A 71 GLN A 74
+#
+loop_
+_pdbx_struct_sheet_hbond.sheet_id
+_pdbx_struct_sheet_hbond.range_id_1
+_pdbx_struct_sheet_hbond.range_id_2
+_pdbx_struct_sheet_hbond.range_1_label_atom_id
+_pdbx_struct_sheet_hbond.range_1_label_comp_id
+_pdbx_struct_sheet_hbond.range_1_label_asym_id
+_pdbx_struct_sheet_hbond.range_1_label_seq_id
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id
+_pdbx_struct_sheet_hbond.range_2_label_atom_id
+_pdbx_struct_sheet_hbond.range_2_label_comp_id
+_pdbx_struct_sheet_hbond.range_2_label_asym_id
+_pdbx_struct_sheet_hbond.range_2_label_seq_id
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id
+A 1 2 O PHE A 65 ? O PHE A 65 N PHE A 50 ? N PHE A 50
+A 2 3 N SER A 55 ? N SER A 55 O ALA A 40 ? O ALA A 40
+A 3 4 N ILE A 43 ? N ILE A 43 O GLY A 5 ? O GLY A 5
+A 4 5 N GLU A 13 ? N GLU A 13 O THR A 131 ? O THR A 131
+A 5 6 N TYR A 134 ? N TYR A 134 O LEU A 119 ? O LEU A 119
+A 6 7 N THR A 124 ? N THR A 124 O SER A 108 ? O SER A 108
+A 7 8 O ARG A 111 ? O ARG A 111 N MET A 93 ? N MET A 93
+A 8 9 O LYS A 98 ? O LYS A 98 N LYS A 82 ? N LYS A 82
+A 9 10 N SER A 83 ? N SER A 83 O PHE A 71 ? O PHE A 71
+#
+_struct_site.id AC1
+_struct_site.details "BINDING SITE FOR RESIDUE REA"
+_struct_site.pdbx_evidence_code Software
+_struct_site.pdbx_auth_comp_id REA
+_struct_site.pdbx_auth_asym_id A
+_struct_site.pdbx_auth_seq_id 200
+_struct_site.pdbx_auth_ins_code .
+#
+loop_
+_struct_site_gen.id
+_struct_site_gen.site_id
+_struct_site_gen.auth_comp_id
+_struct_site_gen.auth_asym_id
+_struct_site_gen.auth_seq_id
+_struct_site_gen.pdbx_auth_ins_code
+_struct_site_gen.symmetry
+1 AC1 GLU A 13 . 3_655
+2 AC1 ALA A 32 . 1_555
+3 AC1 THR A 54 . 1_555
+4 AC1 VAL A 58 . 1_555
+5 AC1 VAL A 76 . 1_555
+6 AC1 LEU A 121 . 1_555
+7 AC1 ARG A 132 . 1_555
+8 AC1 TYR A 134 . 1_555
+9 AC1 HOH A 309 . 1_555
+10 AC1 HOH A 343 . 1_555
+#
+_atom_sites.entry_id 1CBS
+_atom_sites.Cartn_transform_axes ?
+_atom_sites.fract_transf_matrix[1][1] 0.021906
+_atom_sites.fract_transf_matrix[1][2] 0.000000
+_atom_sites.fract_transf_matrix[1][3] 0.000000
+_atom_sites.fract_transf_matrix[2][1] 0.000000
+_atom_sites.fract_transf_matrix[2][2] 0.021026
+_atom_sites.fract_transf_matrix[2][3] 0.000000
+_atom_sites.fract_transf_matrix[3][1] 0.000000
+_atom_sites.fract_transf_matrix[3][2] 0.000000
+_atom_sites.fract_transf_matrix[3][3] 0.012885
+_atom_sites.fract_transf_vector[1] 0.00000
+_atom_sites.fract_transf_vector[2] 0.00000
+_atom_sites.fract_transf_vector[3] 0.00000
+#
+loop_
+_atom_type.symbol
+N
+C
+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.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+_atom_site.pdbe_label_seq_id
+ATOM 1 N N . PRO A 1 1 ? 16.979 13.301 44.555 1.00 30.05 ? ? ? ? ? ? 1 PRO A N 1 1
+ATOM 2 C CA . PRO A 1 1 ? 18.150 13.525 43.680 1.00 28.82 ? ? ? ? ? ? 1 PRO A CA 1 1
+ATOM 3 C C . PRO A 1 1 ? 18.656 14.966 43.784 1.00 26.59 ? ? ? ? ? ? 1 PRO A C 1 1
+ATOM 4 O O . PRO A 1 1 ? 17.890 15.889 44.078 1.00 26.84 ? ? ? ? ? ? 1 PRO A O 1 1
+ATOM 5 C CB . PRO A 1 1 ? 17.678 13.270 42.255 1.00 29.24 ? ? ? ? ? ? 1 PRO A CB 1 1
+ATOM 6 C CG . PRO A 1 1 ? 16.248 13.734 42.347 1.00 29.29 ? ? ? ? ? ? 1 PRO A CG 1 1
+ATOM 7 C CD . PRO A 1 1 ? 15.762 13.216 43.724 1.00 30.71 ? ? ? ? ? ? 1 PRO A CD 1 1
+ATOM 8 N N . ASN A 1 2 ? 19.957 15.139 43.558 1.00 24.04 ? ? ? ? ? ? 2 ASN A N 1 2
+ATOM 9 C CA . ASN A 1 2 ? 20.576 16.457 43.578 1.00 20.79 ? ? ? ? ? ? 2 ASN A CA 1 2
+ATOM 10 C C . ASN A 1 2 ? 21.301 16.714 42.262 1.00 16.75 ? ? ? ? ? ? 2 ASN A C 1 2
+ATOM 11 O O . ASN A 1 2 ? 22.402 16.215 42.028 1.00 15.23 ? ? ? ? ? ? 2 ASN A O 1 2
+ATOM 12 C CB . ASN A 1 2 ? 21.559 16.620 44.724 1.00 22.81 ? ? ? ? ? ? 2 ASN A CB 1 2
+ATOM 13 C CG . ASN A 1 2 ? 22.240 17.968 44.685 1.00 24.29 ? ? ? ? ? ? 2 ASN A CG 1 2
+ATOM 14 O OD1 . ASN A 1 2 ? 21.612 18.984 44.358 1.00 21.87 ? ? ? ? ? ? 2 ASN A OD1 1 2
+ATOM 15 N ND2 . ASN A 1 2 ? 23.537 17.983 44.966 1.00 27.94 ? ? ? ? ? ? 2 ASN A ND2 1 2
+ATOM 16 N N . PHE A 1 3 ? 20.637 17.477 41.402 1.00 14.69 ? ? ? ? ? ? 3 PHE A N 1 3
+ATOM 17 C CA . PHE A 1 3 ? 21.144 17.838 40.087 1.00 12.62 ? ? ? ? ? ? 3 PHE A CA 1 3
+ATOM 18 C C . PHE A 1 3 ? 22.152 18.987 40.140 1.00 12.43 ? ? ? ? ? ? 3 PHE A C 1 3
+ATOM 19 O O . PHE A 1 3 ? 22.796 19.289 39.136 1.00 12.12 ? ? ? ? ? ? 3 PHE A O 1 3
+ATOM 20 C CB . PHE A 1 3 ? 19.970 18.262 39.188 1.00 10.74 ? ? ? ? ? ? 3 PHE A CB 1 3
+ATOM 21 C CG . PHE A 1 3 ? 19.073 17.128 38.750 1.00 11.85 ? ? ? ? ? ? 3 PHE A CG 1 3
+ATOM 22 C CD1 . PHE A 1 3 ? 18.066 16.646 39.581 1.00 10.90 ? ? ? ? ? ? 3 PHE A CD1 1 3
+ATOM 23 C CD2 . PHE A 1 3 ? 19.189 16.588 37.475 1.00 13.26 ? ? ? ? ? ? 3 PHE A CD2 1 3
+ATOM 24 C CE1 . PHE A 1 3 ? 17.200 15.662 39.149 1.00 9.12 ? ? ? ? ? ? 3 PHE A CE1 1 3
+ATOM 25 C CE2 . PHE A 1 3 ? 18.312 15.594 37.041 1.00 11.76 ? ? ? ? ? ? 3 PHE A CE2 1 3
+ATOM 26 C CZ . PHE A 1 3 ? 17.324 15.137 37.878 1.00 10.30 ? ? ? ? ? ? 3 PHE A CZ 1 3
+ATOM 27 N N . SER A 1 4 ? 22.282 19.630 41.299 1.00 11.24 ? ? ? ? ? ? 4 SER A N 1 4
+ATOM 28 C CA . SER A 1 4 ? 23.170 20.780 41.464 1.00 11.30 ? ? ? ? ? ? 4 SER A CA 1 4
+ATOM 29 C C . SER A 1 4 ? 24.627 20.568 41.091 1.00 10.39 ? ? ? ? ? ? 4 SER A C 1 4
+ATOM 30 O O . SER A 1 4 ? 25.201 19.532 41.384 1.00 10.24 ? ? ? ? ? ? 4 SER A O 1 4
+ATOM 31 C CB . SER A 1 4 ? 23.112 21.301 42.906 1.00 13.53 ? ? ? ? ? ? 4 SER A CB 1 4
+ATOM 32 O OG . SER A 1 4 ? 21.821 21.787 43.240 1.00 16.76 ? ? ? ? ? ? 4 SER A OG 1 4
+ATOM 33 N N . GLY A 1 5 ? 25.224 21.572 40.460 1.00 9.87 ? ? ? ? ? ? 5 GLY A N 1 5
+ATOM 34 C CA . GLY A 1 5 ? 26.628 21.486 40.103 1.00 10.86 ? ? ? ? ? ? 5 GLY A CA 1 5
+ATOM 35 C C . GLY A 1 5 ? 26.985 22.158 38.794 1.00 11.21 ? ? ? ? ? ? 5 GLY A C 1 5
+ATOM 36 O O . GLY A 1 5 ? 26.123 22.761 38.142 1.00 9.91 ? ? ? ? ? ? 5 GLY A O 1 5
+ATOM 37 N N . ASN A 1 6 ? 28.277 22.142 38.475 1.00 10.41 ? ? ? ? ? ? 6 ASN A N 1 6
+ATOM 38 C CA . ASN A 1 6 ? 28.796 22.676 37.211 1.00 11.06 ? ? ? ? ? ? 6 ASN A CA 1 6
+ATOM 39 C C . ASN A 1 6 ? 29.117 21.435 36.378 1.00 10.33 ? ? ? ? ? ? 6 ASN A C 1 6
+ATOM 40 O O . ASN A 1 6 ? 29.947 20.603 36.754 1.00 11.28 ? ? ? ? ? ? 6 ASN A O 1 6
+ATOM 41 C CB . ASN A 1 6 ? 30.023 23.548 37.445 1.00 12.95 ? ? ? ? ? ? 6 ASN A CB 1 6
+ATOM 42 C CG . ASN A 1 6 ? 29.675 24.816 38.200 1.00 18.08 ? ? ? ? ? ? 6 ASN A CG 1 6
+ATOM 43 O OD1 . ASN A 1 6 ? 29.022 25.708 37.665 1.00 19.52 ? ? ? ? ? ? 6 ASN A OD1 1 6
+ATOM 44 N ND2 . ASN A 1 6 ? 30.047 24.872 39.467 1.00 21.23 ? ? ? ? ? ? 6 ASN A ND2 1 6
+ATOM 45 N N . TRP A 1 7 ? 28.399 21.289 35.272 1.00 8.66 ? ? ? ? ? ? 7 TRP A N 1 7
+ATOM 46 C CA . TRP A 1 7 ? 28.518 20.119 34.424 1.00 8.74 ? ? ? ? ? ? 7 TRP A CA 1 7
+ATOM 47 C C . TRP A 1 7 ? 29.246 20.352 33.092 1.00 9.63 ? ? ? ? ? ? 7 TRP A C 1 7
+ATOM 48 O O . TRP A 1 7 ? 29.064 21.389 32.440 1.00 9.45 ? ? ? ? ? ? 7 TRP A O 1 7
+ATOM 49 C CB . TRP A 1 7 ? 27.115 19.563 34.152 1.00 8.00 ? ? ? ? ? ? 7 TRP A CB 1 7
+ATOM 50 C CG . TRP A 1 7 ? 26.325 19.198 35.391 1.00 8.01 ? ? ? ? ? ? 7 TRP A CG 1 7
+ATOM 51 C CD1 . TRP A 1 7 ? 25.556 20.031 36.159 1.00 8.29 ? ? ? ? ? ? 7 TRP A CD1 1 7
+ATOM 52 C CD2 . TRP A 1 7 ? 26.174 17.885 35.947 1.00 7.60 ? ? ? ? ? ? 7 TRP A CD2 1 7
+ATOM 53 N NE1 . TRP A 1 7 ? 24.922 19.308 37.156 1.00 9.20 ? ? ? ? ? ? 7 TRP A NE1 1 7
+ATOM 54 C CE2 . TRP A 1 7 ? 25.286 17.987 37.046 1.00 8.73 ? ? ? ? ? ? 7 TRP A CE2 1 7
+ATOM 55 C CE3 . TRP A 1 7 ? 26.694 16.625 35.618 1.00 6.99 ? ? ? ? ? ? 7 TRP A CE3 1 7
+ATOM 56 C CZ2 . TRP A 1 7 ? 24.909 16.876 37.815 1.00 7.67 ? ? ? ? ? ? 7 TRP A CZ2 1 7
+ATOM 57 C CZ3 . TRP A 1 7 ? 26.320 15.527 36.380 1.00 7.58 ? ? ? ? ? ? 7 TRP A CZ3 1 7
+ATOM 58 C CH2 . TRP A 1 7 ? 25.433 15.663 37.468 1.00 5.92 ? ? ? ? ? ? 7 TRP A CH2 1 7
+ATOM 59 N N . LYS A 1 8 ? 30.052 19.368 32.702 1.00 9.39 ? ? ? ? ? ? 8 LYS A N 1 8
+ATOM 60 C CA . LYS A 1 8 ? 30.802 19.424 31.450 1.00 11.56 ? ? ? ? ? ? 8 LYS A CA 1 8
+ATOM 61 C C . LYS A 1 8 ? 30.342 18.243 30.611 1.00 10.56 ? ? ? ? ? ? 8 LYS A C 1 8
+ATOM 62 O O . LYS A 1 8 ? 30.091 17.158 31.138 1.00 10.14 ? ? ? ? ? ? 8 LYS A O 1 8
+ATOM 63 C CB . LYS A 1 8 ? 32.308 19.360 31.710 1.00 15.20 ? ? ? ? ? ? 8 LYS A CB 1 8
+ATOM 64 C CG . LYS A 1 8 ? 32.785 18.080 32.313 1.00 18.52 ? ? ? ? ? ? 8 LYS A CG 1 8
+ATOM 65 C CD . LYS A 1 8 ? 34.263 18.182 32.618 1.00 26.26 ? ? ? ? ? ? 8 LYS A CD 1 8
+ATOM 66 C CE . LYS A 1 8 ? 35.091 18.499 31.378 1.00 29.22 ? ? ? ? ? ? 8 LYS A CE 1 8
+ATOM 67 N NZ . LYS A 1 8 ? 35.067 17.393 30.369 1.00 32.48 ? ? ? ? ? ? 8 LYS A NZ 1 8
+ATOM 68 N N . ILE A 1 9 ? 30.222 18.447 29.308 1.00 8.21 ? ? ? ? ? ? 9 ILE A N 1 9
+ATOM 69 C CA . ILE A 1 9 ? 29.739 17.384 28.441 1.00 8.08 ? ? ? ? ? ? 9 ILE A CA 1 9
+ATOM 70 C C . ILE A 1 9 ? 30.798 16.325 28.117 1.00 7.86 ? ? ? ? ? ? 9 ILE A C 1 9
+ATOM 71 O O . ILE A 1 9 ? 31.990 16.635 28.028 1.00 8.38 ? ? ? ? ? ? 9 ILE A O 1 9
+ATOM 72 C CB . ILE A 1 9 ? 29.148 17.997 27.144 1.00 10.70 ? ? ? ? ? ? 9 ILE A CB 1 9
+ATOM 73 C CG1 . ILE A 1 9 ? 28.285 16.981 26.401 1.00 10.95 ? ? ? ? ? ? 9 ILE A CG1 1 9
+ATOM 74 C CG2 . ILE A 1 9 ? 30.261 18.500 26.243 1.00 10.70 ? ? ? ? ? ? 9 ILE A CG2 1 9
+ATOM 75 C CD1 . ILE A 1 9 ? 27.586 17.597 25.207 1.00 13.23 ? ? ? ? ? ? 9 ILE A CD1 1 9
+ATOM 76 N N . ILE A 1 10 ? 30.373 15.067 27.995 1.00 7.08 ? ? ? ? ? ? 10 ILE A N 1 10
+ATOM 77 C CA . ILE A 1 10 ? 31.288 13.988 27.656 1.00 7.45 ? ? ? ? ? ? 10 ILE A CA 1 10
+ATOM 78 C C . ILE A 1 10 ? 30.812 13.201 26.441 1.00 8.49 ? ? ? ? ? ? 10 ILE A C 1 10
+ATOM 79 O O . ILE A 1 10 ? 31.561 12.397 25.892 1.00 9.49 ? ? ? ? ? ? 10 ILE A O 1 10
+ATOM 80 C CB . ILE A 1 10 ? 31.586 13.023 28.847 1.00 10.28 ? ? ? ? ? ? 10 ILE A CB 1 10
+ATOM 81 C CG1 . ILE A 1 10 ? 30.304 12.393 29.382 1.00 10.51 ? ? ? ? ? ? 10 ILE A CG1 1 10
+ATOM 82 C CG2 . ILE A 1 10 ? 32.349 13.756 29.963 1.00 10.10 ? ? ? ? ? ? 10 ILE A CG2 1 10
+ATOM 83 C CD1 . ILE A 1 10 ? 30.578 11.242 30.325 1.00 12.18 ? ? ? ? ? ? 10 ILE A CD1 1 10
+ATOM 84 N N . ARG A 1 11 ? 29.566 13.419 26.030 1.00 7.59 ? ? ? ? ? ? 11 ARG A N 1 11
+ATOM 85 C CA . ARG A 1 11 ? 29.015 12.742 24.851 1.00 8.70 ? ? ? ? ? ? 11 ARG A CA 1 11
+ATOM 86 C C . ARG A 1 11 ? 27.821 13.500 24.290 1.00 9.41 ? ? ? ? ? ? 11 ARG A C 1 11
+ATOM 87 O O . ARG A 1 11 ? 26.990 14.004 25.043 1.00 9.84 ? ? ? ? ? ? 11 ARG A O 1 11
+ATOM 88 C CB . ARG A 1 11 ? 28.563 11.316 25.184 1.00 8.07 ? ? ? ? ? ? 11 ARG A CB 1 11
+ATOM 89 C CG . ARG A 1 11 ? 27.912 10.616 23.998 1.00 12.26 ? ? ? ? ? ? 11 ARG A CG 1 11
+ATOM 90 C CD . ARG A 1 11 ? 27.234 9.340 24.394 1.00 13.46 ? ? ? ? ? ? 11 ARG A CD 1 11
+ATOM 91 N NE . ARG A 1 11 ? 28.157 8.304 24.847 1.00 15.44 ? ? ? ? ? ? 11 ARG A NE 1 11
+ATOM 92 C CZ . ARG A 1 11 ? 28.815 7.470 24.037 1.00 19.59 ? ? ? ? ? ? 11 ARG A CZ 1 11
+ATOM 93 N NH1 . ARG A 1 11 ? 28.677 7.559 22.714 1.00 19.40 ? ? ? ? ? ? 11 ARG A NH1 1 11
+ATOM 94 N NH2 . ARG A 1 11 ? 29.521 6.467 24.547 1.00 17.50 ? ? ? ? ? ? 11 ARG A NH2 1 11
+ATOM 95 N N . SER A 1 12 ? 27.748 13.594 22.965 1.00 8.84 ? ? ? ? ? ? 12 SER A N 1 12
+ATOM 96 C CA . SER A 1 12 ? 26.621 14.245 22.310 1.00 8.61 ? ? ? ? ? ? 12 SER A CA 1 12
+ATOM 97 C C . SER A 1 12 ? 26.278 13.431 21.063 1.00 9.48 ? ? ? ? ? ? 12 SER A C 1 12
+ATOM 98 O O . SER A 1 12 ? 27.159 13.147 20.250 1.00 9.84 ? ? ? ? ? ? 12 SER A O 1 12
+ATOM 99 C CB . SER A 1 12 ? 26.966 15.676 21.925 1.00 9.02 ? ? ? ? ? ? 12 SER A CB 1 12
+ATOM 100 O OG . SER A 1 12 ? 25.863 16.285 21.273 1.00 11.97 ? ? ? ? ? ? 12 SER A OG 1 12
+ATOM 101 N N . GLU A 1 13 ? 25.016 13.038 20.924 1.00 7.59 ? ? ? ? ? ? 13 GLU A N 1 13
+ATOM 102 C CA . GLU A 1 13 ? 24.586 12.258 19.768 1.00 9.67 ? ? ? ? ? ? 13 GLU A CA 1 13
+ATOM 103 C C . GLU A 1 13 ? 23.368 12.887 19.118 1.00 9.06 ? ? ? ? ? ? 13 GLU A C 1 13
+ATOM 104 O O . GLU A 1 13 ? 22.457 13.343 19.815 1.00 7.34 ? ? ? ? ? ? 13 GLU A O 1 13
+ATOM 105 C CB . GLU A 1 13 ? 24.185 10.833 20.184 1.00 9.72 ? ? ? ? ? ? 13 GLU A CB 1 13
+ATOM 106 C CG . GLU A 1 13 ? 25.257 10.018 20.895 1.00 15.17 ? ? ? ? ? ? 13 GLU A CG 1 13
+ATOM 107 C CD . GLU A 1 13 ? 26.262 9.340 19.954 1.00 18.75 ? ? ? ? ? ? 13 GLU A CD 1 13
+ATOM 108 O OE1 . GLU A 1 13 ? 26.031 9.310 18.726 1.00 18.53 ? ? ? ? ? ? 13 GLU A OE1 1 13
+ATOM 109 O OE2 . GLU A 1 13 ? 27.286 8.822 20.457 1.00 19.23 ? ? ? ? ? ? 13 GLU A OE2 1 13
+ATOM 110 N N . ASN A 1 14 ? 23.363 12.919 17.786 1.00 8.79 ? ? ? ? ? ? 14 ASN A N 1 14
+ATOM 111 C CA . ASN A 1 14 ? 22.202 13.408 17.025 1.00 8.29 ? ? ? ? ? ? 14 ASN A CA 1 14
+ATOM 112 C C . ASN A 1 14 ? 21.813 14.896 17.153 1.00 7.35 ? ? ? ? ? ? 14 ASN A C 1 14
+ATOM 113 O O . ASN A 1 14 ? 20.681 15.245 16.860 1.00 7.00 ? ? ? ? ? ? 14 ASN A O 1 14
+ATOM 114 C CB . ASN A 1 14 ? 20.989 12.522 17.383 1.00 7.23 ? ? ? ? ? ? 14 ASN A CB 1 14
+ATOM 115 C CG . ASN A 1 14 ? 20.358 11.833 16.172 1.00 9.38 ? ? ? ? ? ? 14 ASN A CG 1 14
+ATOM 116 O OD1 . ASN A 1 14 ? 20.996 11.670 15.128 1.00 10.37 ? ? ? ? ? ? 14 ASN A OD1 1 14
+ATOM 117 N ND2 . ASN A 1 14 ? 19.106 11.436 16.310 1.00 6.35 ? ? ? ? ? ? 14 ASN A ND2 1 14
+ATOM 118 N N . PHE A 1 15 ? 22.734 15.777 17.536 1.00 7.26 ? ? ? ? ? ? 15 PHE A N 1 15
+ATOM 119 C CA . PHE A 1 15 ? 22.385 17.198 17.681 1.00 9.06 ? ? ? ? ? ? 15 PHE A CA 1 15
+ATOM 120 C C . PHE A 1 15 ? 22.041 17.878 16.358 1.00 9.15 ? ? ? ? ? ? 15 PHE A C 1 15
+ATOM 121 O O . PHE A 1 15 ? 21.041 18.578 16.265 1.00 8.64 ? ? ? ? ? ? 15 PHE A O 1 15
+ATOM 122 C CB . PHE A 1 15 ? 23.497 17.990 18.379 1.00 10.05 ? ? ? ? ? ? 15 PHE A CB 1 15
+ATOM 123 C CG . PHE A 1 15 ? 23.102 19.397 18.746 1.00 10.57 ? ? ? ? ? ? 15 PHE A CG 1 15
+ATOM 124 C CD1 . PHE A 1 15 ? 22.032 19.633 19.605 1.00 13.39 ? ? ? ? ? ? 15 PHE A CD1 1 15
+ATOM 125 C CD2 . PHE A 1 15 ? 23.813 20.485 18.254 1.00 11.47 ? ? ? ? ? ? 15 PHE A CD2 1 15
+ATOM 126 C CE1 . PHE A 1 15 ? 21.678 20.929 19.968 1.00 13.52 ? ? ? ? ? ? 15 PHE A CE1 1 15
+ATOM 127 C CE2 . PHE A 1 15 ? 23.467 21.784 18.609 1.00 11.60 ? ? ? ? ? ? 15 PHE A CE2 1 15
+ATOM 128 C CZ . PHE A 1 15 ? 22.399 22.006 19.469 1.00 13.52 ? ? ? ? ? ? 15 PHE A CZ 1 15
+ATOM 129 N N . GLU A 1 16 ? 22.878 17.699 15.342 1.00 11.17 ? ? ? ? ? ? 16 GLU A N 1 16
+ATOM 130 C CA . GLU A 1 16 ? 22.583 18.313 14.053 1.00 12.58 ? ? ? ? ? ? 16 GLU A CA 1 16
+ATOM 131 C C . GLU A 1 16 ? 21.271 17.797 13.468 1.00 11.71 ? ? ? ? ? ? 16 GLU A C 1 16
+ATOM 132 O O . GLU A 1 16 ? 20.503 18.567 12.888 1.00 12.66 ? ? ? ? ? ? 16 GLU A O 1 16
+ATOM 133 C CB . GLU A 1 16 ? 23.711 18.081 13.060 1.00 15.91 ? ? ? ? ? ? 16 GLU A CB 1 16
+ATOM 134 C CG . GLU A 1 16 ? 23.274 18.337 11.626 1.00 21.31 ? ? ? ? ? ? 16 GLU A CG 1 16
+ATOM 135 C CD . GLU A 1 16 ? 24.376 18.878 10.757 1.00 25.39 ? ? ? ? ? ? 16 GLU A CD 1 16
+ATOM 136 O OE1 . GLU A 1 16 ? 25.526 18.984 11.240 1.00 27.92 ? ? ? ? ? ? 16 GLU A OE1 1 16
+ATOM 137 O OE2 . GLU A 1 16 ? 24.084 19.213 9.588 1.00 28.60 ? ? ? ? ? ? 16 GLU A OE2 1 16
+ATOM 138 N N . GLU A 1 17 ? 21.018 16.497 13.619 1.00 11.67 ? ? ? ? ? ? 17 GLU A N 1 17
+ATOM 139 C CA . GLU A 1 17 ? 19.785 15.878 13.116 1.00 13.65 ? ? ? ? ? ? 17 GLU A CA 1 17
+ATOM 140 C C . GLU A 1 17 ? 18.529 16.490 13.767 1.00 13.48 ? ? ? ? ? ? 17 GLU A C 1 17
+ATOM 141 O O . GLU A 1 17 ? 17.490 16.662 13.115 1.00 11.68 ? ? ? ? ? ? 17 GLU A O 1 17
+ATOM 142 C CB . GLU A 1 17 ? 19.811 14.361 13.325 1.00 17.06 ? ? ? ? ? ? 17 GLU A CB 1 17
+ATOM 143 C CG . GLU A 1 17 ? 20.806 13.602 12.430 1.00 23.45 ? ? ? ? ? ? 17 GLU A CG 1 17
+ATOM 144 C CD . GLU A 1 17 ? 22.279 13.624 12.909 1.00 27.80 ? ? ? ? ? ? 17 GLU A CD 1 17
+ATOM 145 O OE1 . GLU A 1 17 ? 22.637 14.338 13.881 1.00 26.52 ? ? ? ? ? ? 17 GLU A OE1 1 17
+ATOM 146 O OE2 . GLU A 1 17 ? 23.097 12.897 12.291 1.00 31.80 ? ? ? ? ? ? 17 GLU A OE2 1 17
+ATOM 147 N N . LEU A 1 18 ? 18.640 16.834 15.048 1.00 10.82 ? ? ? ? ? ? 18 LEU A N 1 18
+ATOM 148 C CA . LEU A 1 18 ? 17.547 17.468 15.777 1.00 9.45 ? ? ? ? ? ? 18 LEU A CA 1 18
+ATOM 149 C C . LEU A 1 18 ? 17.302 18.849 15.155 1.00 9.27 ? ? ? ? ? ? 18 LEU A C 1 18
+ATOM 150 O O . LEU A 1 18 ? 16.153 19.246 14.927 1.00 9.04 ? ? ? ? ? ? 18 LEU A O 1 18
+ATOM 151 C CB . LEU A 1 18 ? 17.931 17.644 17.253 1.00 9.77 ? ? ? ? ? ? 18 LEU A CB 1 18
+ATOM 152 C CG . LEU A 1 18 ? 16.921 18.358 18.163 1.00 11.36 ? ? ? ? ? ? 18 LEU A CG 1 18
+ATOM 153 C CD1 . LEU A 1 18 ? 15.817 17.402 18.554 1.00 13.85 ? ? ? ? ? ? 18 LEU A CD1 1 18
+ATOM 154 C CD2 . LEU A 1 18 ? 17.616 18.876 19.409 1.00 12.69 ? ? ? ? ? ? 18 LEU A CD2 1 18
+ATOM 155 N N . LEU A 1 19 ? 18.387 19.568 14.864 1.00 10.75 ? ? ? ? ? ? 19 LEU A N 1 19
+ATOM 156 C CA . LEU A 1 19 ? 18.275 20.906 14.276 1.00 11.15 ? ? ? ? ? ? 19 LEU A CA 1 19
+ATOM 157 C C . LEU A 1 19 ? 17.671 20.873 12.874 1.00 12.52 ? ? ? ? ? ? 19 LEU A C 1 19
+ATOM 158 O O . LEU A 1 19 ? 16.932 21.777 12.485 1.00 10.05 ? ? ? ? ? ? 19 LEU A O 1 19
+ATOM 159 C CB . LEU A 1 19 ? 19.631 21.616 14.263 1.00 12.01 ? ? ? ? ? ? 19 LEU A CB 1 19
+ATOM 160 C CG . LEU A 1 19 ? 20.282 21.963 15.614 1.00 10.42 ? ? ? ? ? ? 19 LEU A CG 1 19
+ATOM 161 C CD1 . LEU A 1 19 ? 21.560 22.763 15.369 1.00 13.01 ? ? ? ? ? ? 19 LEU A CD1 1 19
+ATOM 162 C CD2 . LEU A 1 19 ? 19.312 22.742 16.513 1.00 11.45 ? ? ? ? ? ? 19 LEU A CD2 1 19
+ATOM 163 N N . LYS A 1 20 ? 17.944 19.795 12.150 1.00 14.41 ? ? ? ? ? ? 20 LYS A N 1 20
+ATOM 164 C CA . LYS A 1 20 ? 17.427 19.628 10.800 1.00 16.54 ? ? ? ? ? ? 20 LYS A CA 1 20
+ATOM 165 C C . LYS A 1 20 ? 15.902 19.512 10.832 1.00 16.17 ? ? ? ? ? ? 20 LYS A C 1 20
+ATOM 166 O O . LYS A 1 20 ? 15.201 20.164 10.053 1.00 15.90 ? ? ? ? ? ? 20 LYS A O 1 20
+ATOM 167 C CB . LYS A 1 20 ? 18.048 18.390 10.157 1.00 20.07 ? ? ? ? ? ? 20 LYS A CB 1 20
+ATOM 168 C CG . LYS A 1 20 ? 18.592 18.643 8.765 1.00 26.61 ? ? ? ? ? ? 20 LYS A CG 1 20
+ATOM 169 C CD . LYS A 1 20 ? 18.960 17.349 8.027 1.00 30.95 ? ? ? ? ? ? 20 LYS A CD 1 20
+ATOM 170 C CE . LYS A 1 20 ? 20.226 16.690 8.579 1.00 35.68 ? ? ? ? ? ? 20 LYS A CE 1 20
+ATOM 171 N NZ . LYS A 1 20 ? 21.485 17.466 8.342 1.00 39.27 ? ? ? ? ? ? 20 LYS A NZ 1 20
+ATOM 172 N N . VAL A 1 21 ? 15.395 18.700 11.759 1.00 15.31 ? ? ? ? ? ? 21 VAL A N 1 21
+ATOM 173 C CA . VAL A 1 21 ? 13.958 18.508 11.927 1.00 14.41 ? ? ? ? ? ? 21 VAL A CA 1 21
+ATOM 174 C C . VAL A 1 21 ? 13.275 19.831 12.316 1.00 15.02 ? ? ? ? ? ? 21 VAL A C 1 21
+ATOM 175 O O . VAL A 1 21 ? 12.150 20.119 11.878 1.00 13.59 ? ? ? ? ? ? 21 VAL A O 1 21
+ATOM 176 C CB . VAL A 1 21 ? 13.674 17.422 12.998 1.00 14.93 ? ? ? ? ? ? 21 VAL A CB 1 21
+ATOM 177 C CG1 . VAL A 1 21 ? 12.194 17.383 13.364 1.00 17.29 ? ? ? ? ? ? 21 VAL A CG1 1 21
+ATOM 178 C CG2 . VAL A 1 21 ? 14.115 16.082 12.482 1.00 15.09 ? ? ? ? ? ? 21 VAL A CG2 1 21
+ATOM 179 N N . LEU A 1 22 ? 13.966 20.643 13.119 1.00 14.52 ? ? ? ? ? ? 22 LEU A N 1 22
+ATOM 180 C CA . LEU A 1 22 ? 13.432 21.938 13.569 1.00 14.42 ? ? ? ? ? ? 22 LEU A CA 1 22
+ATOM 181 C C . LEU A 1 22 ? 13.478 22.984 12.467 1.00 15.49 ? ? ? ? ? ? 22 LEU A C 1 22
+ATOM 182 O O . LEU A 1 22 ? 13.038 24.115 12.666 1.00 16.81 ? ? ? ? ? ? 22 LEU A O 1 22
+ATOM 183 C CB . LEU A 1 22 ? 14.180 22.440 14.818 1.00 13.61 ? ? ? ? ? ? 22 LEU A CB 1 22
+ATOM 184 C CG . LEU A 1 22 ? 13.986 21.565 16.069 1.00 13.97 ? ? ? ? ? ? 22 LEU A CG 1 22
+ATOM 185 C CD1 . LEU A 1 22 ? 14.852 22.047 17.225 1.00 13.25 ? ? ? ? ? ? 22 LEU A CD1 1 22
+ATOM 186 C CD2 . LEU A 1 22 ? 12.525 21.580 16.467 1.00 14.62 ? ? ? ? ? ? 22 LEU A CD2 1 22
+ATOM 187 N N . GLY A 1 23 ? 14.062 22.618 11.328 1.00 16.41 ? ? ? ? ? ? 23 GLY A N 1 23
+ATOM 188 C CA . GLY A 1 23 ? 14.123 23.516 10.183 1.00 17.05 ? ? ? ? ? ? 23 GLY A CA 1 23
+ATOM 189 C C . GLY A 1 23 ? 15.241 24.539 10.125 1.00 18.00 ? ? ? ? ? ? 23 GLY A C 1 23
+ATOM 190 O O . GLY A 1 23 ? 15.112 25.545 9.425 1.00 19.45 ? ? ? ? ? ? 23 GLY A O 1 23
+ATOM 191 N N . VAL A 1 24 ? 16.320 24.315 10.869 1.00 14.78 ? ? ? ? ? ? 24 VAL A N 1 24
+ATOM 192 C CA . VAL A 1 24 ? 17.440 25.241 10.860 1.00 13.71 ? ? ? ? ? ? 24 VAL A CA 1 24
+ATOM 193 C C . VAL A 1 24 ? 18.289 24.983 9.607 1.00 15.09 ? ? ? ? ? ? 24 VAL A C 1 24
+ATOM 194 O O . VAL A 1 24 ? 18.679 23.840 9.334 1.00 14.12 ? ? ? ? ? ? 24 VAL A O 1 24
+ATOM 195 C CB . VAL A 1 24 ? 18.297 25.081 12.139 1.00 12.19 ? ? ? ? ? ? 24 VAL A CB 1 24
+ATOM 196 C CG1 . VAL A 1 24 ? 19.465 26.054 12.109 1.00 8.69 ? ? ? ? ? ? 24 VAL A CG1 1 24
+ATOM 197 C CG2 . VAL A 1 24 ? 17.416 25.294 13.388 1.00 11.37 ? ? ? ? ? ? 24 VAL A CG2 1 24
+ATOM 198 N N . ASN A 1 25 ? 18.595 26.047 8.866 1.00 15.37 ? ? ? ? ? ? 25 ASN A N 1 25
+ATOM 199 C CA . ASN A 1 25 ? 19.360 25.914 7.635 1.00 17.74 ? ? ? ? ? ? 25 ASN A CA 1 25
+ATOM 200 C C . ASN A 1 25 ? 20.808 25.466 7.819 1.00 18.29 ? ? ? ? ? ? 25 ASN A C 1 25
+ATOM 201 O O . ASN A 1 25 ? 21.377 25.592 8.903 1.00 18.05 ? ? ? ? ? ? 25 ASN A O 1 25
+ATOM 202 C CB . ASN A 1 25 ? 19.230 27.172 6.742 1.00 19.41 ? ? ? ? ? ? 25 ASN A CB 1 25
+ATOM 203 C CG . ASN A 1 25 ? 20.090 28.351 7.200 1.00 22.35 ? ? ? ? ? ? 25 ASN A CG 1 25
+ATOM 204 O OD1 . ASN A 1 25 ? 21.207 28.189 7.698 1.00 22.64 ? ? ? ? ? ? 25 ASN A OD1 1 25
+ATOM 205 N ND2 . ASN A 1 25 ? 19.602 29.558 6.933 1.00 24.15 ? ? ? ? ? ? 25 ASN A ND2 1 25
+ATOM 206 N N . VAL A 1 26 ? 21.398 24.971 6.733 1.00 18.67 ? ? ? ? ? ? 26 VAL A N 1 26
+ATOM 207 C CA . VAL A 1 26 ? 22.755 24.444 6.742 1.00 19.24 ? ? ? ? ? ? 26 VAL A CA 1 26
+ATOM 208 C C . VAL A 1 26 ? 23.825 25.280 7.421 1.00 18.39 ? ? ? ? ? ? 26 VAL A C 1 26
+ATOM 209 O O . VAL A 1 26 ? 24.558 24.764 8.261 1.00 18.50 ? ? ? ? ? ? 26 VAL A O 1 26
+ATOM 210 C CB . VAL A 1 26 ? 23.223 24.088 5.320 1.00 20.77 ? ? ? ? ? ? 26 VAL A CB 1 26
+ATOM 211 C CG1 . VAL A 1 26 ? 24.624 23.523 5.378 1.00 22.39 ? ? ? ? ? ? 26 VAL A CG1 1 26
+ATOM 212 C CG2 . VAL A 1 26 ? 22.276 23.084 4.698 1.00 21.28 ? ? ? ? ? ? 26 VAL A CG2 1 26
+ATOM 213 N N . MET A 1 27 ? 23.932 26.556 7.052 1.00 19.00 ? ? ? ? ? ? 27 MET A N 1 27
+ATOM 214 C CA . MET A 1 27 ? 24.948 27.433 7.628 1.00 19.54 ? ? ? ? ? ? 27 MET A CA 1 27
+ATOM 215 C C . MET A 1 27 ? 24.734 27.741 9.099 1.00 19.04 ? ? ? ? ? ? 27 MET A C 1 27
+ATOM 216 O O . MET A 1 27 ? 25.702 27.820 9.849 1.00 18.28 ? ? ? ? ? ? 27 MET A O 1 27
+ATOM 217 C CB . MET A 1 27 ? 25.104 28.736 6.830 1.00 23.31 ? ? ? ? ? ? 27 MET A CB 1 27
+ATOM 218 C CG . MET A 1 27 ? 25.955 28.602 5.552 1.00 29.99 ? ? ? ? ? ? 27 MET A CG 1 27
+ATOM 219 S SD . MET A 1 27 ? 24.975 28.527 4.010 1.00 37.48 ? ? ? ? ? ? 27 MET A SD 1 27
+ATOM 220 C CE . MET A 1 27 ? 26.198 29.150 2.776 1.00 35.24 ? ? ? ? ? ? 27 MET A CE 1 27
+ATOM 221 N N . LEU A 1 28 ? 23.480 27.932 9.507 1.00 16.74 ? ? ? ? ? ? 28 LEU A N 1 28
+ATOM 222 C CA . LEU A 1 28 ? 23.190 28.209 10.912 1.00 16.39 ? ? ? ? ? ? 28 LEU A CA 1 28
+ATOM 223 C C . LEU A 1 28 ? 23.477 26.954 11.722 1.00 16.86 ? ? ? ? ? ? 28 LEU A C 1 28
+ATOM 224 O O . LEU A 1 28 ? 23.954 27.038 12.852 1.00 15.09 ? ? ? ? ? ? 28 LEU A O 1 28
+ATOM 225 C CB . LEU A 1 28 ? 21.739 28.679 11.111 1.00 15.94 ? ? ? ? ? ? 28 LEU A CB 1 28
+ATOM 226 C CG . LEU A 1 28 ? 21.490 30.154 10.741 1.00 16.72 ? ? ? ? ? ? 28 LEU A CG 1 28
+ATOM 227 C CD1 . LEU A 1 28 ? 20.008 30.496 10.780 1.00 14.38 ? ? ? ? ? ? 28 LEU A CD1 1 28
+ATOM 228 C CD2 . LEU A 1 28 ? 22.302 31.074 11.665 1.00 12.81 ? ? ? ? ? ? 28 LEU A CD2 1 28
+ATOM 229 N N . ARG A 1 29 ? 23.228 25.791 11.121 1.00 16.05 ? ? ? ? ? ? 29 ARG A N 1 29
+ATOM 230 C CA . ARG A 1 29 ? 23.498 24.524 11.798 1.00 18.43 ? ? ? ? ? ? 29 ARG A CA 1 29
+ATOM 231 C C . ARG A 1 29 ? 24.980 24.377 12.076 1.00 19.22 ? ? ? ? ? ? 29 ARG A C 1 29
+ATOM 232 O O . ARG A 1 29 ? 25.383 23.987 13.171 1.00 17.97 ? ? ? ? ? ? 29 ARG A O 1 29
+ATOM 233 C CB . ARG A 1 29 ? 23.030 23.334 10.969 1.00 18.63 ? ? ? ? ? ? 29 ARG A CB 1 29
+ATOM 234 C CG . ARG A 1 29 ? 21.596 22.983 11.189 1.00 21.26 ? ? ? ? ? ? 29 ARG A CG 1 29
+ATOM 235 C CD . ARG A 1 29 ? 21.339 21.572 10.739 1.00 24.71 ? ? ? ? ? ? 29 ARG A CD 1 29
+ATOM 236 N NE . ARG A 1 29 ? 20.571 21.564 9.513 1.00 29.88 ? ? ? ? ? ? 29 ARG A NE 1 29
+ATOM 237 C CZ . ARG A 1 29 ? 21.019 21.147 8.340 1.00 29.19 ? ? ? ? ? ? 29 ARG A CZ 1 29
+ATOM 238 N NH1 . ARG A 1 29 ? 22.248 20.682 8.205 1.00 30.52 ? ? ? ? ? ? 29 ARG A NH1 1 29
+ATOM 239 N NH2 . ARG A 1 29 ? 20.232 21.233 7.295 1.00 31.61 ? ? ? ? ? ? 29 ARG A NH2 1 29
+ATOM 240 N N . LYS A 1 30 ? 25.790 24.709 11.078 1.00 19.76 ? ? ? ? ? ? 30 LYS A N 1 30
+ATOM 241 C CA . LYS A 1 30 ? 27.235 24.619 11.198 1.00 21.96 ? ? ? ? ? ? 30 LYS A CA 1 30
+ATOM 242 C C . LYS A 1 30 ? 27.706 25.418 12.417 1.00 20.91 ? ? ? ? ? ? 30 LYS A C 1 30
+ATOM 243 O O . LYS A 1 30 ? 28.470 24.916 13.239 1.00 22.15 ? ? ? ? ? ? 30 LYS A O 1 30
+ATOM 244 C CB . LYS A 1 30 ? 27.894 25.143 9.915 1.00 25.07 ? ? ? ? ? ? 30 LYS A CB 1 30
+ATOM 245 C CG . LYS A 1 30 ? 29.404 25.031 9.905 1.00 30.48 ? ? ? ? ? ? 30 LYS A CG 1 30
+ATOM 246 C CD . LYS A 1 30 ? 30.013 25.631 8.639 1.00 35.43 ? ? ? ? ? ? 30 LYS A CD 1 30
+ATOM 247 C CE . LYS A 1 30 ? 31.533 25.759 8.778 1.00 37.96 ? ? ? ? ? ? 30 LYS A CE 1 30
+ATOM 248 N NZ . LYS A 1 30 ? 32.180 26.388 7.584 1.00 41.61 ? ? ? ? ? ? 30 LYS A NZ 1 30
+ATOM 249 N N . ILE A 1 31 ? 27.208 26.643 12.544 1.00 18.38 ? ? ? ? ? ? 31 ILE A N 1 31
+ATOM 250 C CA . ILE A 1 31 ? 27.557 27.527 13.652 1.00 16.41 ? ? ? ? ? ? 31 ILE A CA 1 31
+ATOM 251 C C . ILE A 1 31 ? 27.105 26.932 14.989 1.00 15.39 ? ? ? ? ? ? 31 ILE A C 1 31
+ATOM 252 O O . ILE A 1 31 ? 27.888 26.855 15.930 1.00 14.90 ? ? ? ? ? ? 31 ILE A O 1 31
+ATOM 253 C CB . ILE A 1 31 ? 26.881 28.920 13.471 1.00 16.63 ? ? ? ? ? ? 31 ILE A CB 1 31
+ATOM 254 C CG1 . ILE A 1 31 ? 27.419 29.606 12.208 1.00 18.74 ? ? ? ? ? ? 31 ILE A CG1 1 31
+ATOM 255 C CG2 . ILE A 1 31 ? 27.071 29.791 14.713 1.00 15.71 ? ? ? ? ? ? 31 ILE A CG2 1 31
+ATOM 256 C CD1 . ILE A 1 31 ? 26.735 30.946 11.858 1.00 17.27 ? ? ? ? ? ? 31 ILE A CD1 1 31
+ATOM 257 N N . ALA A 1 32 ? 25.853 26.487 15.048 1.00 13.39 ? ? ? ? ? ? 32 ALA A N 1 32
+ATOM 258 C CA . ALA A 1 32 ? 25.271 25.930 16.267 1.00 12.76 ? ? ? ? ? ? 32 ALA A CA 1 32
+ATOM 259 C C . ALA A 1 32 ? 25.994 24.685 16.775 1.00 12.11 ? ? ? ? ? ? 32 ALA A C 1 32
+ATOM 260 O O . ALA A 1 32 ? 26.325 24.598 17.946 1.00 10.54 ? ? ? ? ? ? 32 ALA A O 1 32
+ATOM 261 C CB . ALA A 1 32 ? 23.790 25.638 16.040 1.00 12.45 ? ? ? ? ? ? 32 ALA A CB 1 32
+ATOM 262 N N . VAL A 1 33 ? 26.252 23.731 15.886 1.00 11.95 ? ? ? ? ? ? 33 VAL A N 1 33
+ATOM 263 C CA . VAL A 1 33 ? 26.932 22.490 16.256 1.00 13.80 ? ? ? ? ? ? 33 VAL A CA 1 33
+ATOM 264 C C . VAL A 1 33 ? 28.328 22.701 16.855 1.00 14.00 ? ? ? ? ? ? 33 VAL A C 1 33
+ATOM 265 O O . VAL A 1 33 ? 28.693 22.048 17.832 1.00 14.07 ? ? ? ? ? ? 33 VAL A O 1 33
+ATOM 266 C CB . VAL A 1 33 ? 27.016 21.504 15.044 1.00 13.56 ? ? ? ? ? ? 33 VAL A CB 1 33
+ATOM 267 C CG1 . VAL A 1 33 ? 27.909 20.318 15.375 1.00 16.07 ? ? ? ? ? ? 33 VAL A CG1 1 33
+ATOM 268 C CG2 . VAL A 1 33 ? 25.621 21.006 14.684 1.00 14.96 ? ? ? ? ? ? 33 VAL A CG2 1 33
+ATOM 269 N N . ALA A 1 34 ? 29.101 23.620 16.281 1.00 14.73 ? ? ? ? ? ? 34 ALA A N 1 34
+ATOM 270 C CA . ALA A 1 34 ? 30.443 23.898 16.780 1.00 14.95 ? ? ? ? ? ? 34 ALA A CA 1 34
+ATOM 271 C C . ALA A 1 34 ? 30.381 24.505 18.178 1.00 15.59 ? ? ? ? ? ? 34 ALA A C 1 34
+ATOM 272 O O . ALA A 1 34 ? 31.120 24.085 19.065 1.00 16.65 ? ? ? ? ? ? 34 ALA A O 1 34
+ATOM 273 C CB . ALA A 1 34 ? 31.191 24.844 15.833 1.00 16.10 ? ? ? ? ? ? 34 ALA A CB 1 34
+ATOM 274 N N . ALA A 1 35 ? 29.495 25.480 18.375 1.00 13.20 ? ? ? ? ? ? 35 ALA A N 1 35
+ATOM 275 C CA . ALA A 1 35 ? 29.371 26.134 19.671 1.00 13.04 ? ? ? ? ? ? 35 ALA A CA 1 35
+ATOM 276 C C . ALA A 1 35 ? 28.807 25.200 20.749 1.00 12.91 ? ? ? ? ? ? 35 ALA A C 1 35
+ATOM 277 O O . ALA A 1 35 ? 29.245 25.239 21.895 1.00 12.32 ? ? ? ? ? ? 35 ALA A O 1 35
+ATOM 278 C CB . ALA A 1 35 ? 28.517 27.387 19.552 1.00 12.14 ? ? ? ? ? ? 35 ALA A CB 1 35
+ATOM 279 N N . ALA A 1 36 ? 27.878 24.332 20.362 1.00 11.40 ? ? ? ? ? ? 36 ALA A N 1 36
+ATOM 280 C CA . ALA A 1 36 ? 27.253 23.416 21.312 1.00 12.63 ? ? ? ? ? ? 36 ALA A CA 1 36
+ATOM 281 C C . ALA A 1 36 ? 28.128 22.256 21.770 1.00 13.40 ? ? ? ? ? ? 36 ALA A C 1 36
+ATOM 282 O O . ALA A 1 36 ? 27.743 21.512 22.668 1.00 13.47 ? ? ? ? ? ? 36 ALA A O 1 36
+ATOM 283 C CB . ALA A 1 36 ? 25.952 22.883 20.744 1.00 11.79 ? ? ? ? ? ? 36 ALA A CB 1 36
+ATOM 284 N N . SER A 1 37 ? 29.286 22.080 21.148 1.00 13.86 ? ? ? ? ? ? 37 SER A N 1 37
+ATOM 285 C CA . SER A 1 37 ? 30.169 20.983 21.520 1.00 15.95 ? ? ? ? ? ? 37 SER A CA 1 37
+ATOM 286 C C . SER A 1 37 ? 30.938 21.245 22.818 1.00 16.46 ? ? ? ? ? ? 37 SER A C 1 37
+ATOM 287 O O . SER A 1 37 ? 31.488 20.320 23.406 1.00 18.23 ? ? ? ? ? ? 37 SER A O 1 37
+ATOM 288 C CB . SER A 1 37 ? 31.145 20.689 20.388 1.00 16.93 ? ? ? ? ? ? 37 SER A CB 1 37
+ATOM 289 O OG . SER A 1 37 ? 32.100 21.729 20.293 1.00 21.65 ? ? ? ? ? ? 37 SER A OG 1 37
+ATOM 290 N N . LYS A 1 38 ? 30.957 22.496 23.272 1.00 16.91 ? ? ? ? ? ? 38 LYS A N 1 38
+ATOM 291 C CA . LYS A 1 38 ? 31.657 22.869 24.502 1.00 18.36 ? ? ? ? ? ? 38 LYS A CA 1 38
+ATOM 292 C C . LYS A 1 38 ? 30.817 23.809 25.382 1.00 15.90 ? ? ? ? ? ? 38 LYS A C 1 38
+ATOM 293 O O . LYS A 1 38 ? 31.175 24.975 25.591 1.00 16.72 ? ? ? ? ? ? 38 LYS A O 1 38
+ATOM 294 C CB . LYS A 1 38 ? 33.004 23.539 24.156 1.00 23.99 ? ? ? ? ? ? 38 LYS A CB 1 38
+ATOM 295 C CG . LYS A 1 38 ? 32.907 24.607 23.046 1.00 30.97 ? ? ? ? ? ? 38 LYS A CG 1 38
+ATOM 296 C CD . LYS A 1 38 ? 34.250 25.320 22.792 1.00 36.44 ? ? ? ? ? ? 38 LYS A CD 1 38
+ATOM 297 C CE . LYS A 1 38 ? 34.266 26.098 21.456 1.00 38.70 ? ? ? ? ? ? 38 LYS A CE 1 38
+ATOM 298 N NZ . LYS A 1 38 ? 33.193 27.131 21.321 1.00 39.37 ? ? ? ? ? ? 38 LYS A NZ 1 38
+ATOM 299 N N . PRO A 1 39 ? 29.669 23.321 25.906 1.00 13.53 ? ? ? ? ? ? 39 PRO A N 1 39
+ATOM 300 C CA . PRO A 1 39 ? 28.851 24.201 26.747 1.00 11.87 ? ? ? ? ? ? 39 PRO A CA 1 39
+ATOM 301 C C . PRO A 1 39 ? 29.292 24.248 28.211 1.00 12.05 ? ? ? ? ? ? 39 PRO A C 1 39
+ATOM 302 O O . PRO A 1 39 ? 30.027 23.380 28.676 1.00 12.12 ? ? ? ? ? ? 39 PRO A O 1 39
+ATOM 303 C CB . PRO A 1 39 ? 27.469 23.560 26.649 1.00 9.34 ? ? ? ? ? ? 39 PRO A CB 1 39
+ATOM 304 C CG . PRO A 1 39 ? 27.779 22.131 26.593 1.00 10.32 ? ? ? ? ? ? 39 PRO A CG 1 39
+ATOM 305 C CD . PRO A 1 39 ? 29.009 22.020 25.703 1.00 10.86 ? ? ? ? ? ? 39 PRO A CD 1 39
+ATOM 306 N N . ALA A 1 40 ? 28.921 25.316 28.898 1.00 11.52 ? ? ? ? ? ? 40 ALA A N 1 40
+ATOM 307 C CA . ALA A 1 40 ? 29.192 25.423 30.329 1.00 11.84 ? ? ? ? ? ? 40 ALA A CA 1 40
+ATOM 308 C C . ALA A 1 40 ? 27.773 25.329 30.894 1.00 10.23 ? ? ? ? ? ? 40 ALA A C 1 40
+ATOM 309 O O . ALA A 1 40 ? 26.894 26.080 30.478 1.00 10.42 ? ? ? ? ? ? 40 ALA A O 1 40
+ATOM 310 C CB . ALA A 1 40 ? 29.830 26.767 30.673 1.00 11.40 ? ? ? ? ? ? 40 ALA A CB 1 40
+ATOM 311 N N . VAL A 1 41 ? 27.518 24.345 31.750 1.00 10.73 ? ? ? ? ? ? 41 VAL A N 1 41
+ATOM 312 C CA . VAL A 1 41 ? 26.185 24.169 32.333 1.00 9.92 ? ? ? ? ? ? 41 VAL A CA 1 41
+ATOM 313 C C . VAL A 1 41 ? 26.226 24.295 33.854 1.00 11.64 ? ? ? ? ? ? 41 VAL A C 1 41
+ATOM 314 O O . VAL A 1 41 ? 27.026 23.627 34.514 1.00 11.40 ? ? ? ? ? ? 41 VAL A O 1 41
+ATOM 315 C CB . VAL A 1 41 ? 25.594 22.772 31.987 1.00 10.67 ? ? ? ? ? ? 41 VAL A CB 1 41
+ATOM 316 C CG1 . VAL A 1 41 ? 24.204 22.596 32.612 1.00 11.34 ? ? ? ? ? ? 41 VAL A CG1 1 41
+ATOM 317 C CG2 . VAL A 1 41 ? 25.507 22.583 30.475 1.00 11.31 ? ? ? ? ? ? 41 VAL A CG2 1 41
+ATOM 318 N N . GLU A 1 42 ? 25.364 25.147 34.399 1.00 10.94 ? ? ? ? ? ? 42 GLU A N 1 42
+ATOM 319 C CA . GLU A 1 42 ? 25.271 25.327 35.845 1.00 12.40 ? ? ? ? ? ? 42 GLU A CA 1 42
+ATOM 320 C C . GLU A 1 42 ? 23.837 25.095 36.316 1.00 11.42 ? ? ? ? ? ? 42 GLU A C 1 42
+ATOM 321 O O . GLU A 1 42 ? 22.898 25.720 35.825 1.00 10.46 ? ? ? ? ? ? 42 GLU A O 1 42
+ATOM 322 C CB . GLU A 1 42 ? 25.711 26.721 36.270 1.00 16.26 ? ? ? ? ? ? 42 GLU A CB 1 42
+ATOM 323 C CG . GLU A 1 42 ? 25.495 26.947 37.768 1.00 23.78 ? ? ? ? ? ? 42 GLU A CG 1 42
+ATOM 324 C CD . GLU A 1 42 ? 25.944 28.311 38.242 1.00 27.94 ? ? ? ? ? ? 42 GLU A CD 1 42
+ATOM 325 O OE1 . GLU A 1 42 ? 25.308 29.329 37.872 1.00 29.92 ? ? ? ? ? ? 42 GLU A OE1 1 42
+ATOM 326 O OE2 . GLU A 1 42 ? 26.935 28.351 39.002 1.00 32.64 ? ? ? ? ? ? 42 GLU A OE2 1 42
+ATOM 327 N N . ILE A 1 43 ? 23.673 24.176 37.261 1.00 10.55 ? ? ? ? ? ? 43 ILE A N 1 43
+ATOM 328 C CA . ILE A 1 43 ? 22.362 23.864 37.794 1.00 10.69 ? ? ? ? ? ? 43 ILE A CA 1 43
+ATOM 329 C C . ILE A 1 43 ? 22.360 24.120 39.300 1.00 11.07 ? ? ? ? ? ? 43 ILE A C 1 43
+ATOM 330 O O . ILE A 1 43 ? 23.307 23.764 39.992 1.00 10.83 ? ? ? ? ? ? 43 ILE A O 1 43
+ATOM 331 C CB . ILE A 1 43 ? 21.996 22.374 37.552 1.00 10.47 ? ? ? ? ? ? 43 ILE A CB 1 43
+ATOM 332 C CG1 . ILE A 1 43 ? 21.974 22.072 36.056 1.00 10.46 ? ? ? ? ? ? 43 ILE A CG1 1 43
+ATOM 333 C CG2 . ILE A 1 43 ? 20.636 22.031 38.186 1.00 10.34 ? ? ? ? ? ? 43 ILE A CG2 1 43
+ATOM 334 C CD1 . ILE A 1 43 ? 21.607 20.639 35.726 1.00 9.00 ? ? ? ? ? ? 43 ILE A CD1 1 43
+ATOM 335 N N . LYS A 1 44 ? 21.315 24.784 39.778 1.00 12.26 ? ? ? ? ? ? 44 LYS A N 1 44
+ATOM 336 C CA . LYS A 1 44 ? 21.127 25.051 41.201 1.00 13.96 ? ? ? ? ? ? 44 LYS A CA 1 44
+ATOM 337 C C . LYS A 1 44 ? 19.729 24.528 41.516 1.00 14.16 ? ? ? ? ? ? 44 LYS A C 1 44
+ATOM 338 O O . LYS A 1 44 ? 18.749 24.920 40.873 1.00 14.12 ? ? ? ? ? ? 44 LYS A O 1 44
+ATOM 339 C CB . LYS A 1 44 ? 21.220 26.545 41.503 1.00 16.58 ? ? ? ? ? ? 44 LYS A CB 1 44
+ATOM 340 C CG . LYS A 1 44 ? 22.580 27.150 41.170 1.00 22.90 ? ? ? ? ? ? 44 LYS A CG 1 44
+ATOM 341 C CD . LYS A 1 44 ? 22.571 28.654 41.385 1.00 29.01 ? ? ? ? ? ? 44 LYS A CD 1 44
+ATOM 342 C CE . LYS A 1 44 ? 23.890 29.293 40.982 1.00 31.56 ? ? ? ? ? ? 44 LYS A CE 1 44
+ATOM 343 N NZ . LYS A 1 44 ? 23.818 30.781 41.111 1.00 34.70 ? ? ? ? ? ? 44 LYS A NZ 1 44
+ATOM 344 N N . GLN A 1 45 ? 19.649 23.594 42.460 1.00 15.66 ? ? ? ? ? ? 45 GLN A N 1 45
+ATOM 345 C CA . GLN A 1 45 ? 18.377 22.993 42.852 1.00 16.03 ? ? ? ? ? ? 45 GLN A CA 1 45
+ATOM 346 C C . GLN A 1 45 ? 18.098 23.182 44.342 1.00 17.60 ? ? ? ? ? ? 45 GLN A C 1 45
+ATOM 347 O O . GLN A 1 45 ? 18.989 23.024 45.164 1.00 17.17 ? ? ? ? ? ? 45 GLN A O 1 45
+ATOM 348 C CB . GLN A 1 45 ? 18.397 21.498 42.544 1.00 15.51 ? ? ? ? ? ? 45 GLN A CB 1 45
+ATOM 349 C CG . GLN A 1 45 ? 17.168 20.744 43.015 1.00 13.62 ? ? ? ? ? ? 45 GLN A CG 1 45
+ATOM 350 C CD . GLN A 1 45 ? 17.312 19.256 42.838 1.00 15.68 ? ? ? ? ? ? 45 GLN A CD 1 45
+ATOM 351 O OE1 . GLN A 1 45 ? 18.348 18.769 42.397 1.00 18.84 ? ? ? ? ? ? 45 GLN A OE1 1 45
+ATOM 352 N NE2 . GLN A 1 45 ? 16.276 18.521 43.177 1.00 16.73 ? ? ? ? ? ? 45 GLN A NE2 1 45
+ATOM 353 N N . GLU A 1 46 ? 16.868 23.551 44.670 1.00 18.48 ? ? ? ? ? ? 46 GLU A N 1 46
+ATOM 354 C CA . GLU A 1 46 ? 16.441 23.718 46.062 1.00 21.26 ? ? ? ? ? ? 46 GLU A CA 1 46
+ATOM 355 C C . GLU A 1 46 ? 15.108 23.004 46.105 1.00 19.06 ? ? ? ? ? ? 46 GLU A C 1 46
+ATOM 356 O O . GLU A 1 46 ? 14.080 23.589 45.784 1.00 20.08 ? ? ? ? ? ? 46 GLU A O 1 46
+ATOM 357 C CB . GLU A 1 46 ? 16.239 25.194 46.408 1.00 26.45 ? ? ? ? ? ? 46 GLU A CB 1 46
+ATOM 358 C CG . GLU A 1 46 ? 17.284 25.787 47.361 1.00 37.46 ? ? ? ? ? ? 46 GLU A CG 1 46
+ATOM 359 C CD . GLU A 1 46 ? 17.093 25.374 48.832 1.00 42.24 ? ? ? ? ? ? 46 GLU A CD 1 46
+ATOM 360 O OE1 . GLU A 1 46 ? 16.192 25.944 49.501 1.00 44.05 ? ? ? ? ? ? 46 GLU A OE1 1 46
+ATOM 361 O OE2 . GLU A 1 46 ? 17.867 24.507 49.320 1.00 44.14 ? ? ? ? ? ? 46 GLU A OE2 1 46
+ATOM 362 N N . GLY A 1 47 ? 15.131 21.720 46.429 1.00 18.35 ? ? ? ? ? ? 47 GLY A N 1 47
+ATOM 363 C CA . GLY A 1 47 ? 13.893 20.970 46.463 1.00 18.96 ? ? ? ? ? ? 47 GLY A CA 1 47
+ATOM 364 C C . GLY A 1 47 ? 13.382 20.755 45.053 1.00 18.27 ? ? ? ? ? ? 47 GLY A C 1 47
+ATOM 365 O O . GLY A 1 47 ? 14.067 20.157 44.238 1.00 18.05 ? ? ? ? ? ? 47 GLY A O 1 47
+ATOM 366 N N . ASP A 1 48 ? 12.194 21.262 44.755 1.00 16.66 ? ? ? ? ? ? 48 ASP A N 1 48
+ATOM 367 C CA . ASP A 1 48 ? 11.617 21.107 43.420 1.00 16.86 ? ? ? ? ? ? 48 ASP A CA 1 48
+ATOM 368 C C . ASP A 1 48 ? 11.771 22.378 42.566 1.00 15.92 ? ? ? ? ? ? 48 ASP A C 1 48
+ATOM 369 O O . ASP A 1 48 ? 11.139 22.511 41.504 1.00 14.50 ? ? ? ? ? ? 48 ASP A O 1 48
+ATOM 370 C CB . ASP A 1 48 ? 10.136 20.694 43.513 1.00 19.00 ? ? ? ? ? ? 48 ASP A CB 1 48
+ATOM 371 C CG . ASP A 1 48 ? 9.943 19.221 43.897 1.00 21.49 ? ? ? ? ? ? 48 ASP A CG 1 48
+ATOM 372 O OD1 . ASP A 1 48 ? 10.901 18.406 43.840 1.00 23.51 ? ? ? ? ? ? 48 ASP A OD1 1 48
+ATOM 373 O OD2 . ASP A 1 48 ? 8.802 18.868 44.243 1.00 25.04 ? ? ? ? ? ? 48 ASP A OD2 1 48
+ATOM 374 N N . THR A 1 49 ? 12.610 23.299 43.042 1.00 13.75 ? ? ? ? ? ? 49 THR A N 1 49
+ATOM 375 C CA . THR A 1 49 ? 12.870 24.551 42.348 1.00 13.82 ? ? ? ? ? ? 49 THR A CA 1 49
+ATOM 376 C C . THR A 1 49 ? 14.231 24.460 41.678 1.00 13.22 ? ? ? ? ? ? 49 THR A C 1 49
+ATOM 377 O O . THR A 1 49 ? 15.235 24.152 42.322 1.00 12.56 ? ? ? ? ? ? 49 THR A O 1 49
+ATOM 378 C CB . THR A 1 49 ? 12.847 25.741 43.316 1.00 16.10 ? ? ? ? ? ? 49 THR A CB 1 49
+ATOM 379 O OG1 . THR A 1 49 ? 11.556 25.815 43.941 1.00 17.94 ? ? ? ? ? ? 49 THR A OG1 1 49
+ATOM 380 C CG2 . THR A 1 49 ? 13.100 27.037 42.571 1.00 16.15 ? ? ? ? ? ? 49 THR A CG2 1 49
+ATOM 381 N N . PHE A 1 50 ? 14.266 24.794 40.392 1.00 12.20 ? ? ? ? ? ? 50 PHE A N 1 50
+ATOM 382 C CA . PHE A 1 50 ? 15.485 24.704 39.602 1.00 10.82 ? ? ? ? ? ? 50 PHE A CA 1 50
+ATOM 383 C C . PHE A 1 50 ? 15.842 25.979 38.855 1.00 10.40 ? ? ? ? ? ? 50 PHE A C 1 50
+ATOM 384 O O . PHE A 1 50 ? 14.968 26.758 38.460 1.00 9.90 ? ? ? ? ? ? 50 PHE A O 1 50
+ATOM 385 C CB . PHE A 1 50 ? 15.338 23.591 38.547 1.00 10.78 ? ? ? ? ? ? 50 PHE A CB 1 50
+ATOM 386 C CG . PHE A 1 50 ? 15.316 22.192 39.107 1.00 13.13 ? ? ? ? ? ? 50 PHE A CG 1 50
+ATOM 387 C CD1 . PHE A 1 50 ? 14.146 21.653 39.634 1.00 11.97 ? ? ? ? ? ? 50 PHE A CD1 1 50
+ATOM 388 C CD2 . PHE A 1 50 ? 16.464 21.401 39.079 1.00 14.34 ? ? ? ? ? ? 50 PHE A CD2 1 50
+ATOM 389 C CE1 . PHE A 1 50 ? 14.113 20.367 40.120 1.00 12.69 ? ? ? ? ? ? 50 PHE A CE1 1 50
+ATOM 390 C CE2 . PHE A 1 50 ? 16.439 20.098 39.569 1.00 14.64 ? ? ? ? ? ? 50 PHE A CE2 1 50
+ATOM 391 C CZ . PHE A 1 50 ? 15.258 19.582 40.092 1.00 13.15 ? ? ? ? ? ? 50 PHE A CZ 1 50
+ATOM 392 N N . TYR A 1 51 ? 17.147 26.165 38.678 1.00 10.37 ? ? ? ? ? ? 51 TYR A N 1 51
+ATOM 393 C CA . TYR A 1 51 ? 17.709 27.258 37.910 1.00 10.95 ? ? ? ? ? ? 51 TYR A CA 1 51
+ATOM 394 C C . TYR A 1 51 ? 18.714 26.513 37.039 1.00 9.84 ? ? ? ? ? ? 51 TYR A C 1 51
+ATOM 395 O O . TYR A 1 51 ? 19.540 25.761 37.547 1.00 9.78 ? ? ? ? ? ? 51 TYR A O 1 51
+ATOM 396 C CB . TYR A 1 51 ? 18.436 28.284 38.790 1.00 12.57 ? ? ? ? ? ? 51 TYR A CB 1 51
+ATOM 397 C CG . TYR A 1 51 ? 19.396 29.178 38.014 1.00 12.91 ? ? ? ? ? ? 51 TYR A CG 1 51
+ATOM 398 C CD1 . TYR A 1 51 ? 18.939 30.302 37.327 1.00 15.83 ? ? ? ? ? ? 51 TYR A CD1 1 51
+ATOM 399 C CD2 . TYR A 1 51 ? 20.762 28.896 37.974 1.00 14.05 ? ? ? ? ? ? 51 TYR A CD2 1 51
+ATOM 400 C CE1 . TYR A 1 51 ? 19.822 31.126 36.621 1.00 16.52 ? ? ? ? ? ? 51 TYR A CE1 1 51
+ATOM 401 C CE2 . TYR A 1 51 ? 21.655 29.705 37.275 1.00 14.62 ? ? ? ? ? ? 51 TYR A CE2 1 51
+ATOM 402 C CZ . TYR A 1 51 ? 21.179 30.818 36.604 1.00 16.59 ? ? ? ? ? ? 51 TYR A CZ 1 51
+ATOM 403 O OH . TYR A 1 51 ? 22.060 31.633 35.932 1.00 17.52 ? ? ? ? ? ? 51 TYR A OH 1 51
+ATOM 404 N N . ILE A 1 52 ? 18.610 26.676 35.726 1.00 10.57 ? ? ? ? ? ? 52 ILE A N 1 52
+ATOM 405 C CA . ILE A 1 52 ? 19.520 26.004 34.801 1.00 9.09 ? ? ? ? ? ? 52 ILE A CA 1 52
+ATOM 406 C C . ILE A 1 52 ? 20.066 27.020 33.801 1.00 8.55 ? ? ? ? ? ? 52 ILE A C 1 52
+ATOM 407 O O . ILE A 1 52 ? 19.296 27.652 33.086 1.00 10.49 ? ? ? ? ? ? 52 ILE A O 1 52
+ATOM 408 C CB . ILE A 1 52 ? 18.807 24.859 34.026 1.00 8.96 ? ? ? ? ? ? 52 ILE A CB 1 52
+ATOM 409 C CG1 . ILE A 1 52 ? 18.242 23.814 35.013 1.00 9.15 ? ? ? ? ? ? 52 ILE A CG1 1 52
+ATOM 410 C CG2 . ILE A 1 52 ? 19.792 24.189 33.070 1.00 10.39 ? ? ? ? ? ? 52 ILE A CG2 1 52
+ATOM 411 C CD1 . ILE A 1 52 ? 17.585 22.616 34.366 1.00 8.10 ? ? ? ? ? ? 52 ILE A CD1 1 52
+ATOM 412 N N . LYS A 1 53 ? 21.388 27.197 33.791 1.00 8.61 ? ? ? ? ? ? 53 LYS A N 1 53
+ATOM 413 C CA . LYS A 1 53 ? 22.049 28.115 32.868 1.00 9.66 ? ? ? ? ? ? 53 LYS A CA 1 53
+ATOM 414 C C . LYS A 1 53 ? 22.939 27.319 31.924 1.00 8.71 ? ? ? ? ? ? 53 LYS A C 1 53
+ATOM 415 O O . LYS A 1 53 ? 23.815 26.583 32.362 1.00 7.58 ? ? ? ? ? ? 53 LYS A O 1 53
+ATOM 416 C CB . LYS A 1 53 ? 22.909 29.120 33.611 1.00 10.60 ? ? ? ? ? ? 53 LYS A CB 1 53
+ATOM 417 C CG . LYS A 1 53 ? 23.580 30.135 32.688 1.00 14.21 ? ? ? ? ? ? 53 LYS A CG 1 53
+ATOM 418 C CD . LYS A 1 53 ? 24.496 31.006 33.505 1.00 20.27 ? ? ? ? ? ? 53 LYS A CD 1 53
+ATOM 419 C CE . LYS A 1 53 ? 24.831 32.319 32.828 1.00 26.91 ? ? ? ? ? ? 53 LYS A CE 1 53
+ATOM 420 N NZ . LYS A 1 53 ? 25.878 33.009 33.659 1.00 29.12 ? ? ? ? ? ? 53 LYS A NZ 1 53
+ATOM 421 N N . THR A 1 54 ? 22.686 27.445 30.625 1.00 8.49 ? ? ? ? ? ? 54 THR A N 1 54
+ATOM 422 C CA . THR A 1 54 ? 23.478 26.747 29.628 1.00 7.98 ? ? ? ? ? ? 54 THR A CA 1 54
+ATOM 423 C C . THR A 1 54 ? 24.118 27.820 28.764 1.00 8.23 ? ? ? ? ? ? 54 THR A C 1 54
+ATOM 424 O O . THR A 1 54 ? 23.433 28.584 28.087 1.00 8.40 ? ? ? ? ? ? 54 THR A O 1 54
+ATOM 425 C CB . THR A 1 54 ? 22.621 25.817 28.789 1.00 8.33 ? ? ? ? ? ? 54 THR A CB 1 54
+ATOM 426 O OG1 . THR A 1 54 ? 21.896 24.946 29.660 1.00 9.95 ? ? ? ? ? ? 54 THR A OG1 1 54
+ATOM 427 C CG2 . THR A 1 54 ? 23.505 24.976 27.873 1.00 4.95 ? ? ? ? ? ? 54 THR A CG2 1 54
+ATOM 428 N N . SER A 1 55 ? 25.444 27.840 28.758 1.00 8.75 ? ? ? ? ? ? 55 SER A N 1 55
+ATOM 429 C CA . SER A 1 55 ? 26.171 28.865 28.047 1.00 10.50 ? ? ? ? ? ? 55 SER A CA 1 55
+ATOM 430 C C . SER A 1 55 ? 27.116 28.382 26.950 1.00 9.24 ? ? ? ? ? ? 55 SER A C 1 55
+ATOM 431 O O . SER A 1 55 ? 27.802 27.370 27.101 1.00 8.98 ? ? ? ? ? ? 55 SER A O 1 55
+ATOM 432 C CB . SER A 1 55 ? 26.934 29.694 29.082 1.00 13.09 ? ? ? ? ? ? 55 SER A CB 1 55
+ATOM 433 O OG . SER A 1 55 ? 27.781 30.646 28.473 1.00 23.11 ? ? ? ? ? ? 55 SER A OG 1 55
+ATOM 434 N N . THR A 1 56 ? 27.091 29.094 25.825 1.00 8.86 ? ? ? ? ? ? 56 THR A N 1 56
+ATOM 435 C CA . THR A 1 56 ? 27.978 28.831 24.684 1.00 8.05 ? ? ? ? ? ? 56 THR A CA 1 56
+ATOM 436 C C . THR A 1 56 ? 28.393 30.215 24.138 1.00 8.09 ? ? ? ? ? ? 56 THR A C 1 56
+ATOM 437 O O . THR A 1 56 ? 27.834 31.237 24.525 1.00 7.17 ? ? ? ? ? ? 56 THR A O 1 56
+ATOM 438 C CB . THR A 1 56 ? 27.296 28.024 23.534 1.00 6.70 ? ? ? ? ? ? 56 THR A CB 1 56
+ATOM 439 O OG1 . THR A 1 56 ? 26.294 28.829 22.909 1.00 9.76 ? ? ? ? ? ? 56 THR A OG1 1 56
+ATOM 440 C CG2 . THR A 1 56 ? 26.653 26.751 24.049 1.00 7.76 ? ? ? ? ? ? 56 THR A CG2 1 56
+ATOM 441 N N . THR A 1 57 ? 29.381 30.242 23.249 1.00 9.17 ? ? ? ? ? ? 57 THR A N 1 57
+ATOM 442 C CA . THR A 1 57 ? 29.871 31.485 22.644 1.00 8.49 ? ? ? ? ? ? 57 THR A CA 1 57
+ATOM 443 C C . THR A 1 57 ? 28.820 32.222 21.802 1.00 7.50 ? ? ? ? ? ? 57 THR A C 1 57
+ATOM 444 O O . THR A 1 57 ? 28.952 33.412 21.565 1.00 9.40 ? ? ? ? ? ? 57 THR A O 1 57
+ATOM 445 C CB . THR A 1 57 ? 31.091 31.205 21.716 1.00 9.12 ? ? ? ? ? ? 57 THR A CB 1 57
+ATOM 446 O OG1 . THR A 1 57 ? 30.758 30.171 20.786 1.00 9.41 ? ? ? ? ? ? 57 THR A OG1 1 57
+ATOM 447 C CG2 . THR A 1 57 ? 32.297 30.775 22.516 1.00 11.48 ? ? ? ? ? ? 57 THR A CG2 1 57
+ATOM 448 N N . VAL A 1 58 ? 27.786 31.510 21.356 1.00 8.04 ? ? ? ? ? ? 58 VAL A N 1 58
+ATOM 449 C CA . VAL A 1 58 ? 26.733 32.090 20.500 1.00 9.09 ? ? ? ? ? ? 58 VAL A CA 1 58
+ATOM 450 C C . VAL A 1 58 ? 25.328 32.224 21.102 1.00 8.67 ? ? ? ? ? ? 58 VAL A C 1 58
+ATOM 451 O O . VAL A 1 58 ? 24.466 32.892 20.531 1.00 6.97 ? ? ? ? ? ? 58 VAL A O 1 58
+ATOM 452 C CB . VAL A 1 58 ? 26.602 31.287 19.155 1.00 9.96 ? ? ? ? ? ? 58 VAL A CB 1 58
+ATOM 453 C CG1 . VAL A 1 58 ? 27.976 31.161 18.454 1.00 11.08 ? ? ? ? ? ? 58 VAL A CG1 1 58
+ATOM 454 C CG2 . VAL A 1 58 ? 26.010 29.890 19.404 1.00 9.41 ? ? ? ? ? ? 58 VAL A CG2 1 58
+ATOM 455 N N . ARG A 1 59 ? 25.100 31.620 22.266 1.00 8.88 ? ? ? ? ? ? 59 ARG A N 1 59
+ATOM 456 C CA . ARG A 1 59 ? 23.783 31.655 22.882 1.00 9.95 ? ? ? ? ? ? 59 ARG A CA 1 59
+ATOM 457 C C . ARG A 1 59 ? 23.843 31.140 24.303 1.00 10.14 ? ? ? ? ? ? 59 ARG A C 1 59
+ATOM 458 O O . ARG A 1 59 ? 24.440 30.108 24.556 1.00 10.10 ? ? ? ? ? ? 59 ARG A O 1 59
+ATOM 459 C CB . ARG A 1 59 ? 22.837 30.751 22.074 1.00 13.11 ? ? ? ? ? ? 59 ARG A CB 1 59
+ATOM 460 C CG . ARG A 1 59 ? 21.417 30.569 22.623 1.00 16.80 ? ? ? ? ? ? 59 ARG A CG 1 59
+ATOM 461 C CD . ARG A 1 59 ? 20.521 29.961 21.535 1.00 18.74 ? ? ? ? ? ? 59 ARG A CD 1 59
+ATOM 462 N NE . ARG A 1 59 ? 19.250 29.440 22.032 1.00 20.63 ? ? ? ? ? ? 59 ARG A NE 1 59
+ATOM 463 C CZ . ARG A 1 59 ? 18.147 30.165 22.193 1.00 22.94 ? ? ? ? ? ? 59 ARG A CZ 1 59
+ATOM 464 N NH1 . ARG A 1 59 ? 18.138 31.462 21.894 1.00 22.55 ? ? ? ? ? ? 59 ARG A NH1 1 59
+ATOM 465 N NH2 . ARG A 1 59 ? 17.051 29.594 22.686 1.00 23.68 ? ? ? ? ? ? 59 ARG A NH2 1 59
+ATOM 466 N N . THR A 1 60 ? 23.183 31.849 25.211 1.00 11.23 ? ? ? ? ? ? 60 THR A N 1 60
+ATOM 467 C CA . THR A 1 60 ? 23.120 31.458 26.611 1.00 11.84 ? ? ? ? ? ? 60 THR A CA 1 60
+ATOM 468 C C . THR A 1 60 ? 21.650 31.500 27.005 1.00 11.73 ? ? ? ? ? ? 60 THR A C 1 60
+ATOM 469 O O . THR A 1 60 ? 20.934 32.423 26.620 1.00 13.69 ? ? ? ? ? ? 60 THR A O 1 60
+ATOM 470 C CB . THR A 1 60 ? 23.916 32.451 27.519 1.00 10.13 ? ? ? ? ? ? 60 THR A CB 1 60
+ATOM 471 O OG1 . THR A 1 60 ? 25.320 32.302 27.276 1.00 10.55 ? ? ? ? ? ? 60 THR A OG1 1 60
+ATOM 472 C CG2 . THR A 1 60 ? 23.632 32.181 29.003 1.00 11.01 ? ? ? ? ? ? 60 THR A CG2 1 60
+ATOM 473 N N . THR A 1 61 ? 21.183 30.470 27.706 1.00 11.78 ? ? ? ? ? ? 61 THR A N 1 61
+ATOM 474 C CA . THR A 1 61 ? 19.797 30.413 28.175 1.00 11.54 ? ? ? ? ? ? 61 THR A CA 1 61
+ATOM 475 C C . THR A 1 61 ? 19.831 30.214 29.686 1.00 10.88 ? ? ? ? ? ? 61 THR A C 1 61
+ATOM 476 O O . THR A 1 61 ? 20.734 29.570 30.205 1.00 9.63 ? ? ? ? ? ? 61 THR A O 1 61
+ATOM 477 C CB . THR A 1 61 ? 18.965 29.229 27.539 1.00 12.65 ? ? ? ? ? ? 61 THR A CB 1 61
+ATOM 478 O OG1 . THR A 1 61 ? 19.563 27.976 27.874 1.00 14.13 ? ? ? ? ? ? 61 THR A OG1 1 61
+ATOM 479 C CG2 . THR A 1 61 ? 18.889 29.336 26.012 1.00 14.15 ? ? ? ? ? ? 61 THR A CG2 1 61
+ATOM 480 N N . GLU A 1 62 ? 18.878 30.828 30.382 1.00 12.14 ? ? ? ? ? ? 62 GLU A N 1 62
+ATOM 481 C CA . GLU A 1 62 ? 18.749 30.698 31.833 1.00 12.88 ? ? ? ? ? ? 62 GLU A CA 1 62
+ATOM 482 C C . GLU A 1 62 ? 17.283 30.444 32.100 1.00 12.21 ? ? ? ? ? ? 62 GLU A C 1 62
+ATOM 483 O O . GLU A 1 62 ? 16.450 31.270 31.745 1.00 13.95 ? ? ? ? ? ? 62 GLU A O 1 62
+ATOM 484 C CB . GLU A 1 62 ? 19.151 31.990 32.538 1.00 16.15 ? ? ? ? ? ? 62 GLU A CB 1 62
+ATOM 485 C CG . GLU A 1 62 ? 20.585 32.344 32.326 1.00 23.65 ? ? ? ? ? ? 62 GLU A CG 1 62
+ATOM 486 C CD . GLU A 1 62 ? 20.961 33.649 32.979 1.00 29.90 ? ? ? ? ? ? 62 GLU A CD 1 62
+ATOM 487 O OE1 . GLU A 1 62 ? 20.969 33.703 34.229 1.00 31.84 ? ? ? ? ? ? 62 GLU A OE1 1 62
+ATOM 488 O OE2 . GLU A 1 62 ? 21.258 34.616 32.236 1.00 33.89 ? ? ? ? ? ? 62 GLU A OE2 1 62
+ATOM 489 N N . ILE A 1 63 ? 16.943 29.292 32.657 1.00 10.43 ? ? ? ? ? ? 63 ILE A N 1 63
+ATOM 490 C CA . ILE A 1 63 ? 15.548 29.021 32.946 1.00 11.02 ? ? ? ? ? ? 63 ILE A CA 1 63
+ATOM 491 C C . ILE A 1 63 ? 15.352 28.816 34.446 1.00 11.60 ? ? ? ? ? ? 63 ILE A C 1 63
+ATOM 492 O O . ILE A 1 63 ? 16.286 28.434 35.144 1.00 9.20 ? ? ? ? ? ? 63 ILE A O 1 63
+ATOM 493 C CB . ILE A 1 63 ? 14.976 27.816 32.125 1.00 11.28 ? ? ? ? ? ? 63 ILE A CB 1 63
+ATOM 494 C CG1 . ILE A 1 63 ? 15.717 26.519 32.431 1.00 10.60 ? ? ? ? ? ? 63 ILE A CG1 1 63
+ATOM 495 C CG2 . ILE A 1 63 ? 15.020 28.129 30.638 1.00 11.62 ? ? ? ? ? ? 63 ILE A CG2 1 63
+ATOM 496 C CD1 . ILE A 1 63 ? 15.126 25.293 31.720 1.00 13.40 ? ? ? ? ? ? 63 ILE A CD1 1 63
+ATOM 497 N N . ASN A 1 64 ? 14.184 29.219 34.933 1.00 12.13 ? ? ? ? ? ? 64 ASN A N 1 64
+ATOM 498 C CA . ASN A 1 64 ? 13.824 29.083 36.343 1.00 14.79 ? ? ? ? ? ? 64 ASN A CA 1 64
+ATOM 499 C C . ASN A 1 64 ? 12.451 28.441 36.375 1.00 13.29 ? ? ? ? ? ? 64 ASN A C 1 64
+ATOM 500 O O . ASN A 1 64 ? 11.490 28.976 35.802 1.00 13.29 ? ? ? ? ? ? 64 ASN A O 1 64
+ATOM 501 C CB . ASN A 1 64 ? 13.732 30.450 37.054 1.00 16.87 ? ? ? ? ? ? 64 ASN A CB 1 64
+ATOM 502 C CG . ASN A 1 64 ? 15.079 31.089 37.279 1.00 20.91 ? ? ? ? ? ? 64 ASN A CG 1 64
+ATOM 503 O OD1 . ASN A 1 64 ? 15.775 30.764 38.238 1.00 22.91 ? ? ? ? ? ? 64 ASN A OD1 1 64
+ATOM 504 N ND2 . ASN A 1 64 ? 15.459 32.007 36.393 1.00 22.20 ? ? ? ? ? ? 64 ASN A ND2 1 64
+ATOM 505 N N . PHE A 1 65 ? 12.347 27.301 37.044 1.00 12.90 ? ? ? ? ? ? 65 PHE A N 1 65
+ATOM 506 C CA . PHE A 1 65 ? 11.058 26.641 37.132 1.00 12.63 ? ? ? ? ? ? 65 PHE A CA 1 65
+ATOM 507 C C . PHE A 1 65 ? 10.858 25.841 38.410 1.00 13.07 ? ? ? ? ? ? 65 PHE A C 1 65
+ATOM 508 O O . PHE A 1 65 ? 11.811 25.531 39.121 1.00 12.50 ? ? ? ? ? ? 65 PHE A O 1 65
+ATOM 509 C CB . PHE A 1 65 ? 10.829 25.731 35.922 1.00 11.31 ? ? ? ? ? ? 65 PHE A CB 1 65
+ATOM 510 C CG . PHE A 1 65 ? 11.794 24.586 35.825 1.00 12.32 ? ? ? ? ? ? 65 PHE A CG 1 65
+ATOM 511 C CD1 . PHE A 1 65 ? 11.549 23.386 36.494 1.00 10.31 ? ? ? ? ? ? 65 PHE A CD1 1 65
+ATOM 512 C CD2 . PHE A 1 65 ? 12.947 24.706 35.070 1.00 11.23 ? ? ? ? ? ? 65 PHE A CD2 1 65
+ATOM 513 C CE1 . PHE A 1 65 ? 12.441 22.329 36.413 1.00 11.00 ? ? ? ? ? ? 65 PHE A CE1 1 65
+ATOM 514 C CE2 . PHE A 1 65 ? 13.847 23.645 34.984 1.00 11.69 ? ? ? ? ? ? 65 PHE A CE2 1 65
+ATOM 515 C CZ . PHE A 1 65 ? 13.593 22.461 35.655 1.00 12.20 ? ? ? ? ? ? 65 PHE A CZ 1 65
+ATOM 516 N N . LYS A 1 66 ? 9.599 25.560 38.713 1.00 13.15 ? ? ? ? ? ? 66 LYS A N 1 66
+ATOM 517 C CA . LYS A 1 66 ? 9.251 24.735 39.849 1.00 13.41 ? ? ? ? ? ? 66 LYS A CA 1 66
+ATOM 518 C C . LYS A 1 66 ? 8.555 23.552 39.178 1.00 12.17 ? ? ? ? ? ? 66 LYS A C 1 66
+ATOM 519 O O . LYS A 1 66 ? 7.763 23.747 38.251 1.00 12.93 ? ? ? ? ? ? 66 LYS A O 1 66
+ATOM 520 C CB . LYS A 1 66 ? 8.313 25.498 40.800 1.00 16.68 ? ? ? ? ? ? 66 LYS A CB 1 66
+ATOM 521 C CG . LYS A 1 66 ? 7.722 24.639 41.907 1.00 24.60 ? ? ? ? ? ? 66 LYS A CG 1 66
+ATOM 522 C CD . LYS A 1 66 ? 7.391 25.453 43.165 1.00 28.53 ? ? ? ? ? ? 66 LYS A CD 1 66
+ATOM 523 C CE . LYS A 1 66 ? 6.664 24.585 44.213 1.00 32.17 ? ? ? ? ? ? 66 LYS A CE 1 66
+ATOM 524 N NZ . LYS A 1 66 ? 7.393 23.332 44.604 1.00 32.54 ? ? ? ? ? ? 66 LYS A NZ 1 66
+ATOM 525 N N . VAL A 1 67 ? 8.918 22.329 39.562 1.00 11.82 ? ? ? ? ? ? 67 VAL A N 1 67
+ATOM 526 C CA . VAL A 1 67 ? 8.295 21.141 38.975 1.00 10.93 ? ? ? ? ? ? 67 VAL A CA 1 67
+ATOM 527 C C . VAL A 1 67 ? 6.783 21.174 39.226 1.00 11.97 ? ? ? ? ? ? 67 VAL A C 1 67
+ATOM 528 O O . VAL A 1 67 ? 6.343 21.480 40.342 1.00 13.54 ? ? ? ? ? ? 67 VAL A O 1 67
+ATOM 529 C CB . VAL A 1 67 ? 8.908 19.827 39.541 1.00 10.09 ? ? ? ? ? ? 67 VAL A CB 1 67
+ATOM 530 C CG1 . VAL A 1 67 ? 8.271 18.617 38.883 1.00 10.96 ? ? ? ? ? ? 67 VAL A CG1 1 67
+ATOM 531 C CG2 . VAL A 1 67 ? 10.410 19.808 39.320 1.00 10.21 ? ? ? ? ? ? 67 VAL A CG2 1 67
+ATOM 532 N N . GLY A 1 68 ? 6.006 20.965 38.160 1.00 9.80 ? ? ? ? ? ? 68 GLY A N 1 68
+ATOM 533 C CA . GLY A 1 68 ? 4.557 20.962 38.265 1.00 9.33 ? ? ? ? ? ? 68 GLY A CA 1 68
+ATOM 534 C C . GLY A 1 68 ? 3.887 22.298 38.031 1.00 10.60 ? ? ? ? ? ? 68 GLY A C 1 68
+ATOM 535 O O . GLY A 1 68 ? 2.653 22.389 38.039 1.00 11.93 ? ? ? ? ? ? 68 GLY A O 1 68
+ATOM 536 N N . GLU A 1 69 ? 4.688 23.337 37.809 1.00 11.12 ? ? ? ? ? ? 69 GLU A N 1 69
+ATOM 537 C CA . GLU A 1 69 ? 4.165 24.682 37.553 1.00 12.64 ? ? ? ? ? ? 69 GLU A CA 1 69
+ATOM 538 C C . GLU A 1 69 ? 4.604 25.185 36.184 1.00 13.09 ? ? ? ? ? ? 69 GLU A C 1 69
+ATOM 539 O O . GLU A 1 69 ? 5.774 25.107 35.820 1.00 12.17 ? ? ? ? ? ? 69 GLU A O 1 69
+ATOM 540 C CB . GLU A 1 69 ? 4.578 25.642 38.668 1.00 12.20 ? ? ? ? ? ? 69 GLU A CB 1 69
+ATOM 541 C CG . GLU A 1 69 ? 3.857 25.282 39.964 1.00 17.44 ? ? ? ? ? ? 69 GLU A CG 1 69
+ATOM 542 C CD . GLU A 1 69 ? 4.116 26.211 41.138 1.00 21.02 ? ? ? ? ? ? 69 GLU A CD 1 69
+ATOM 543 O OE1 . GLU A 1 69 ? 4.496 27.384 40.945 1.00 21.43 ? ? ? ? ? ? 69 GLU A OE1 1 69
+ATOM 544 O OE2 . GLU A 1 69 ? 3.902 25.753 42.282 1.00 23.44 ? ? ? ? ? ? 69 GLU A OE2 1 69
+ATOM 545 N N . GLU A 1 70 ? 3.633 25.622 35.397 1.00 14.53 ? ? ? ? ? ? 70 GLU A N 1 70
+ATOM 546 C CA . GLU A 1 70 ? 3.912 26.102 34.059 1.00 15.80 ? ? ? ? ? ? 70 GLU A CA 1 70
+ATOM 547 C C . GLU A 1 70 ? 4.816 27.329 34.007 1.00 13.72 ? ? ? ? ? ? 70 GLU A C 1 70
+ATOM 548 O O . GLU A 1 70 ? 4.761 28.208 34.863 1.00 13.66 ? ? ? ? ? ? 70 GLU A O 1 70
+ATOM 549 C CB . GLU A 1 70 ? 2.606 26.359 33.320 1.00 19.99 ? ? ? ? ? ? 70 GLU A CB 1 70
+ATOM 550 C CG . GLU A 1 70 ? 2.814 26.634 31.851 1.00 28.23 ? ? ? ? ? ? 70 GLU A CG 1 70
+ATOM 551 C CD . GLU A 1 70 ? 1.518 26.678 31.097 1.00 32.73 ? ? ? ? ? ? 70 GLU A CD 1 70
+ATOM 552 O OE1 . GLU A 1 70 ? 0.975 25.589 30.789 1.00 35.76 ? ? ? ? ? ? 70 GLU A OE1 1 70
+ATOM 553 O OE2 . GLU A 1 70 ? 1.045 27.802 30.823 1.00 35.75 ? ? ? ? ? ? 70 GLU A OE2 1 70
+ATOM 554 N N . PHE A 1 71 ? 5.713 27.340 33.028 1.00 12.80 ? ? ? ? ? ? 71 PHE A N 1 71
+ATOM 555 C CA . PHE A 1 71 ? 6.638 28.448 32.837 1.00 12.36 ? ? ? ? ? ? 71 PHE A CA 1 71
+ATOM 556 C C . PHE A 1 71 ? 6.856 28.678 31.350 1.00 12.97 ? ? ? ? ? ? 71 PHE A C 1 71
+ATOM 557 O O . PHE A 1 71 ? 6.382 27.917 30.516 1.00 12.54 ? ? ? ? ? ? 71 PHE A O 1 71
+ATOM 558 C CB . PHE A 1 71 ? 7.975 28.243 33.589 1.00 10.02 ? ? ? ? ? ? 71 PHE A CB 1 71
+ATOM 559 C CG . PHE A 1 71 ? 8.851 27.148 33.033 1.00 10.48 ? ? ? ? ? ? 71 PHE A CG 1 71
+ATOM 560 C CD1 . PHE A 1 71 ? 8.549 25.815 33.256 1.00 9.95 ? ? ? ? ? ? 71 PHE A CD1 1 71
+ATOM 561 C CD2 . PHE A 1 71 ? 10.006 27.459 32.331 1.00 9.29 ? ? ? ? ? ? 71 PHE A CD2 1 71
+ATOM 562 C CE1 . PHE A 1 71 ? 9.380 24.811 32.793 1.00 9.74 ? ? ? ? ? ? 71 PHE A CE1 1 71
+ATOM 563 C CE2 . PHE A 1 71 ? 10.832 26.464 31.868 1.00 9.51 ? ? ? ? ? ? 71 PHE A CE2 1 71
+ATOM 564 C CZ . PHE A 1 71 ? 10.518 25.136 32.102 1.00 8.47 ? ? ? ? ? ? 71 PHE A CZ 1 71
+ATOM 565 N N . GLU A 1 72 ? 7.581 29.733 31.028 1.00 15.04 ? ? ? ? ? ? 72 GLU A N 1 72
+ATOM 566 C CA . GLU A 1 72 ? 7.826 30.063 29.644 1.00 17.19 ? ? ? ? ? ? 72 GLU A CA 1 72
+ATOM 567 C C . GLU A 1 72 ? 9.323 30.036 29.357 1.00 15.53 ? ? ? ? ? ? 72 GLU A C 1 72
+ATOM 568 O O . GLU A 1 72 ? 10.130 30.511 30.158 1.00 16.16 ? ? ? ? ? ? 72 GLU A O 1 72
+ATOM 569 C CB . GLU A 1 72 ? 7.248 31.448 29.379 1.00 22.03 ? ? ? ? ? ? 72 GLU A CB 1 72
+ATOM 570 C CG . GLU A 1 72 ? 6.700 31.658 28.002 1.00 30.80 ? ? ? ? ? ? 72 GLU A CG 1 72
+ATOM 571 C CD . GLU A 1 72 ? 6.157 33.060 27.827 1.00 34.75 ? ? ? ? ? ? 72 GLU A CD 1 72
+ATOM 572 O OE1 . GLU A 1 72 ? 5.014 33.309 28.276 1.00 35.88 ? ? ? ? ? ? 72 GLU A OE1 1 72
+ATOM 573 O OE2 . GLU A 1 72 ? 6.885 33.912 27.255 1.00 38.91 ? ? ? ? ? ? 72 GLU A OE2 1 72
+ATOM 574 N N . GLU A 1 73 ? 9.691 29.378 28.263 1.00 13.46 ? ? ? ? ? ? 73 GLU A N 1 73
+ATOM 575 C CA . GLU A 1 73 ? 11.088 29.302 27.836 1.00 13.89 ? ? ? ? ? ? 73 GLU A CA 1 73
+ATOM 576 C C . GLU A 1 73 ? 11.083 29.318 26.301 1.00 13.70 ? ? ? ? ? ? 73 GLU A C 1 73
+ATOM 577 O O . GLU A 1 73 ? 10.159 29.859 25.690 1.00 13.63 ? ? ? ? ? ? 73 GLU A O 1 73
+ATOM 578 C CB . GLU A 1 73 ? 11.780 28.032 28.379 1.00 12.63 ? ? ? ? ? ? 73 GLU A CB 1 73
+ATOM 579 C CG . GLU A 1 73 ? 11.145 26.706 27.986 1.00 10.55 ? ? ? ? ? ? 73 GLU A CG 1 73
+ATOM 580 C CD . GLU A 1 73 ? 11.997 25.499 28.366 1.00 8.94 ? ? ? ? ? ? 73 GLU A CD 1 73
+ATOM 581 O OE1 . GLU A 1 73 ? 13.191 25.650 28.642 1.00 12.29 ? ? ? ? ? ? 73 GLU A OE1 1 73
+ATOM 582 O OE2 . GLU A 1 73 ? 11.485 24.374 28.363 1.00 10.37 ? ? ? ? ? ? 73 GLU A OE2 1 73
+ATOM 583 N N . GLN A 1 74 ? 12.115 28.751 25.685 1.00 13.09 ? ? ? ? ? ? 74 GLN A N 1 74
+ATOM 584 C CA . GLN A 1 74 ? 12.187 28.691 24.239 1.00 13.16 ? ? ? ? ? ? 74 GLN A CA 1 74
+ATOM 585 C C . GLN A 1 74 ? 12.618 27.315 23.806 1.00 12.86 ? ? ? ? ? ? 74 GLN A C 1 74
+ATOM 586 O O . GLN A 1 74 ? 13.290 26.596 24.552 1.00 13.17 ? ? ? ? ? ? 74 GLN A O 1 74
+ATOM 587 C CB . GLN A 1 74 ? 13.218 29.685 23.706 1.00 15.91 ? ? ? ? ? ? 74 GLN A CB 1 74
+ATOM 588 C CG . GLN A 1 74 ? 12.803 31.133 23.779 1.00 19.68 ? ? ? ? ? ? 74 GLN A CG 1 74
+ATOM 589 C CD . GLN A 1 74 ? 13.827 32.066 23.159 1.00 21.00 ? ? ? ? ? ? 74 GLN A CD 1 74
+ATOM 590 O OE1 . GLN A 1 74 ? 15.010 31.730 23.024 1.00 22.37 ? ? ? ? ? ? 74 GLN A OE1 1 74
+ATOM 591 N NE2 . GLN A 1 74 ? 13.373 33.247 22.774 1.00 24.07 ? ? ? ? ? ? 74 GLN A NE2 1 74
+ATOM 592 N N . THR A 1 75 ? 12.229 26.935 22.600 1.00 10.98 ? ? ? ? ? ? 75 THR A N 1 75
+ATOM 593 C CA . THR A 1 75 ? 12.664 25.656 22.056 1.00 11.83 ? ? ? ? ? ? 75 THR A CA 1 75
+ATOM 594 C C . THR A 1 75 ? 14.162 25.828 21.729 1.00 11.24 ? ? ? ? ? ? 75 THR A C 1 75
+ATOM 595 O O . THR A 1 75 ? 14.681 26.951 21.764 1.00 9.95 ? ? ? ? ? ? 75 THR A O 1 75
+ATOM 596 C CB . THR A 1 75 ? 11.895 25.325 20.757 1.00 11.93 ? ? ? ? ? ? 75 THR A CB 1 75
+ATOM 597 O OG1 . THR A 1 75 ? 12.123 26.366 19.795 1.00 13.31 ? ? ? ? ? ? 75 THR A OG1 1 75
+ATOM 598 C CG2 . THR A 1 75 ? 10.396 25.202 21.042 1.00 13.29 ? ? ? ? ? ? 75 THR A CG2 1 75
+ATOM 599 N N . VAL A 1 76 ? 14.841 24.731 21.377 1.00 13.77 ? ? ? ? ? ? 76 VAL A N 1 76
+ATOM 600 C CA . VAL A 1 76 ? 16.278 24.762 21.049 1.00 14.39 ? ? ? ? ? ? 76 VAL A CA 1 76
+ATOM 601 C C . VAL A 1 76 ? 16.612 25.734 19.914 1.00 12.97 ? ? ? ? ? ? 76 VAL A C 1 76
+ATOM 602 O O . VAL A 1 76 ? 17.639 26.407 19.956 1.00 13.75 ? ? ? ? ? ? 76 VAL A O 1 76
+ATOM 603 C CB . VAL A 1 76 ? 16.827 23.351 20.680 1.00 15.44 ? ? ? ? ? ? 76 VAL A CB 1 76
+ATOM 604 C CG1 . VAL A 1 76 ? 18.332 23.314 20.844 1.00 17.74 ? ? ? ? ? ? 76 VAL A CG1 1 76
+ATOM 605 C CG2 . VAL A 1 76 ? 16.218 22.293 21.548 1.00 19.99 ? ? ? ? ? ? 76 VAL A CG2 1 76
+ATOM 606 N N . ASP A 1 77 ? 15.730 25.824 18.921 1.00 13.67 ? ? ? ? ? ? 77 ASP A N 1 77
+ATOM 607 C CA . ASP A 1 77 ? 15.933 26.727 17.789 1.00 14.47 ? ? ? ? ? ? 77 ASP A CA 1 77
+ATOM 608 C C . ASP A 1 77 ? 15.486 28.172 18.061 1.00 15.23 ? ? ? ? ? ? 77 ASP A C 1 77
+ATOM 609 O O . ASP A 1 77 ? 15.461 29.002 17.153 1.00 14.90 ? ? ? ? ? ? 77 ASP A O 1 77
+ATOM 610 C CB . ASP A 1 77 ? 15.301 26.158 16.503 1.00 15.63 ? ? ? ? ? ? 77 ASP A CB 1 77
+ATOM 611 C CG . ASP A 1 77 ? 13.790 26.007 16.585 1.00 15.92 ? ? ? ? ? ? 77 ASP A CG 1 77
+ATOM 612 O OD1 . ASP A 1 77 ? 13.260 25.470 17.586 1.00 14.64 ? ? ? ? ? ? 77 ASP A OD1 1 77
+ATOM 613 O OD2 . ASP A 1 77 ? 13.123 26.409 15.613 1.00 17.79 ? ? ? ? ? ? 77 ASP A OD2 1 77
+ATOM 614 N N . GLY A 1 78 ? 15.095 28.445 19.312 1.00 15.17 ? ? ? ? ? ? 78 GLY A N 1 78
+ATOM 615 C CA . GLY A 1 78 ? 14.709 29.790 19.726 1.00 15.90 ? ? ? ? ? ? 78 GLY A CA 1 78
+ATOM 616 C C . GLY A 1 78 ? 13.268 30.281 19.701 1.00 16.89 ? ? ? ? ? ? 78 GLY A C 1 78
+ATOM 617 O O . GLY A 1 78 ? 13.038 31.489 19.790 1.00 19.37 ? ? ? ? ? ? 78 GLY A O 1 78
+ATOM 618 N N . ARG A 1 79 ? 12.292 29.389 19.620 1.00 16.76 ? ? ? ? ? ? 79 ARG A N 1 79
+ATOM 619 C CA . ARG A 1 79 ? 10.896 29.822 19.587 1.00 18.08 ? ? ? ? ? ? 79 ARG A CA 1 79
+ATOM 620 C C . ARG A 1 79 ? 10.229 29.768 20.961 1.00 16.55 ? ? ? ? ? ? 79 ARG A C 1 79
+ATOM 621 O O . ARG A 1 79 ? 10.379 28.787 21.680 1.00 16.57 ? ? ? ? ? ? 79 ARG A O 1 79
+ATOM 622 C CB . ARG A 1 79 ? 10.112 28.961 18.604 1.00 20.74 ? ? ? ? ? ? 79 ARG A CB 1 79
+ATOM 623 C CG . ARG A 1 79 ? 10.667 28.997 17.194 1.00 25.89 ? ? ? ? ? ? 79 ARG A CG 1 79
+ATOM 624 C CD . ARG A 1 79 ? 9.986 27.976 16.310 1.00 29.77 ? ? ? ? ? ? 79 ARG A CD 1 79
+ATOM 625 N NE . ARG A 1 79 ? 10.144 26.626 16.842 1.00 34.52 ? ? ? ? ? ? 79 ARG A NE 1 79
+ATOM 626 C CZ . ARG A 1 79 ? 10.128 25.516 16.109 1.00 35.90 ? ? ? ? ? ? 79 ARG A CZ 1 79
+ATOM 627 N NH1 . ARG A 1 79 ? 9.971 25.580 14.789 1.00 37.70 ? ? ? ? ? ? 79 ARG A NH1 1 79
+ATOM 628 N NH2 . ARG A 1 79 ? 10.266 24.337 16.702 1.00 35.58 ? ? ? ? ? ? 79 ARG A NH2 1 79
+ATOM 629 N N . PRO A 1 80 ? 9.501 30.830 21.352 1.00 15.98 ? ? ? ? ? ? 80 PRO A N 1 80
+ATOM 630 C CA . PRO A 1 80 ? 8.819 30.867 22.651 1.00 15.47 ? ? ? ? ? ? 80 PRO A CA 1 80
+ATOM 631 C C . PRO A 1 80 ? 7.825 29.725 22.833 1.00 14.23 ? ? ? ? ? ? 80 PRO A C 1 80
+ATOM 632 O O . PRO A 1 80 ? 7.058 29.393 21.926 1.00 14.56 ? ? ? ? ? ? 80 PRO A O 1 80
+ATOM 633 C CB . PRO A 1 80 ? 8.100 32.220 22.628 1.00 15.48 ? ? ? ? ? ? 80 PRO A CB 1 80
+ATOM 634 C CG . PRO A 1 80 ? 9.010 33.057 21.846 1.00 18.18 ? ? ? ? ? ? 80 PRO A CG 1 80
+ATOM 635 C CD . PRO A 1 80 ? 9.418 32.145 20.696 1.00 17.08 ? ? ? ? ? ? 80 PRO A CD 1 80
+ATOM 636 N N . CYS A 1 81 ? 7.817 29.148 24.028 1.00 13.52 ? ? ? ? ? ? 81 CYS A N 1 81
+ATOM 637 C CA . CYS A 1 81 ? 6.914 28.055 24.331 1.00 12.41 ? ? ? ? ? ? 81 CYS A CA 1 81
+ATOM 638 C C . CYS A 1 81 ? 6.548 28.054 25.811 1.00 12.52 ? ? ? ? ? ? 81 CYS A C 1 81
+ATOM 639 O O . CYS A 1 81 ? 7.202 28.718 26.624 1.00 11.74 ? ? ? ? ? ? 81 CYS A O 1 81
+ATOM 640 C CB . CYS A 1 81 ? 7.563 26.705 23.950 1.00 11.59 ? ? ? ? ? ? 81 CYS A CB 1 81
+ATOM 641 S SG . CYS A 1 81 ? 9.063 26.255 24.894 1.00 12.86 ? ? ? ? ? ? 81 CYS A SG 1 81
+ATOM 642 N N . LYS A 1 82 ? 5.448 27.379 26.121 1.00 13.86 ? ? ? ? ? ? 82 LYS A N 1 82
+ATOM 643 C CA . LYS A 1 82 ? 4.988 27.197 27.492 1.00 14.38 ? ? ? ? ? ? 82 LYS A CA 1 82
+ATOM 644 C C . LYS A 1 82 ? 5.436 25.779 27.839 1.00 13.51 ? ? ? ? ? ? 82 LYS A C 1 82
+ATOM 645 O O . LYS A 1 82 ? 5.227 24.842 27.063 1.00 12.69 ? ? ? ? ? ? 82 LYS A O 1 82
+ATOM 646 C CB . LYS A 1 82 ? 3.473 27.299 27.589 1.00 18.36 ? ? ? ? ? ? 82 LYS A CB 1 82
+ATOM 647 C CG . LYS A 1 82 ? 2.940 28.716 27.584 1.00 26.02 ? ? ? ? ? ? 82 LYS A CG 1 82
+ATOM 648 C CD . LYS A 1 82 ? 3.353 29.506 28.826 1.00 31.13 ? ? ? ? ? ? 82 LYS A CD 1 82
+ATOM 649 C CE . LYS A 1 82 ? 2.686 30.894 28.832 1.00 35.39 ? ? ? ? ? ? 82 LYS A CE 1 82
+ATOM 650 N NZ . LYS A 1 82 ? 2.868 31.652 30.120 1.00 37.63 ? ? ? ? ? ? 82 LYS A NZ 1 82
+ATOM 651 N N . SER A 1 83 ? 6.110 25.638 28.974 1.00 11.15 ? ? ? ? ? ? 83 SER A N 1 83
+ATOM 652 C CA . SER A 1 83 ? 6.624 24.352 29.397 1.00 10.10 ? ? ? ? ? ? 83 SER A CA 1 83
+ATOM 653 C C . SER A 1 83 ? 6.083 23.931 30.752 1.00 11.16 ? ? ? ? ? ? 83 SER A C 1 83
+ATOM 654 O O . SER A 1 83 ? 5.721 24.769 31.575 1.00 10.21 ? ? ? ? ? ? 83 SER A O 1 83
+ATOM 655 C CB . SER A 1 83 ? 8.149 24.418 29.446 1.00 10.30 ? ? ? ? ? ? 83 SER A CB 1 83
+ATOM 656 O OG . SER A 1 83 ? 8.686 24.518 28.132 1.00 11.50 ? ? ? ? ? ? 83 SER A OG 1 83
+ATOM 657 N N . LEU A 1 84 ? 6.028 22.620 30.954 1.00 11.17 ? ? ? ? ? ? 84 LEU A N 1 84
+ATOM 658 C CA . LEU A 1 84 ? 5.557 22.016 32.192 1.00 11.84 ? ? ? ? ? ? 84 LEU A CA 1 84
+ATOM 659 C C . LEU A 1 84 ? 6.427 20.793 32.470 1.00 10.42 ? ? ? ? ? ? 84 LEU A C 1 84
+ATOM 660 O O . LEU A 1 84 ? 6.444 19.846 31.684 1.00 11.20 ? ? ? ? ? ? 84 LEU A O 1 84
+ATOM 661 C CB . LEU A 1 84 ? 4.091 21.576 32.067 1.00 13.44 ? ? ? ? ? ? 84 LEU A CB 1 84
+ATOM 662 C CG . LEU A 1 84 ? 3.552 20.784 33.270 1.00 15.74 ? ? ? ? ? ? 84 LEU A CG 1 84
+ATOM 663 C CD1 . LEU A 1 84 ? 3.515 21.683 34.484 1.00 16.96 ? ? ? ? ? ? 84 LEU A CD1 1 84
+ATOM 664 C CD2 . LEU A 1 84 ? 2.178 20.231 32.982 1.00 18.76 ? ? ? ? ? ? 84 LEU A CD2 1 84
+ATOM 665 N N . VAL A 1 85 ? 7.146 20.828 33.589 1.00 9.60 ? ? ? ? ? ? 85 VAL A N 1 85
+ATOM 666 C CA . VAL A 1 85 ? 8.028 19.738 34.006 1.00 9.50 ? ? ? ? ? ? 85 VAL A CA 1 85
+ATOM 667 C C . VAL A 1 85 ? 7.344 18.878 35.082 1.00 9.74 ? ? ? ? ? ? 85 VAL A C 1 85
+ATOM 668 O O . VAL A 1 85 ? 6.680 19.404 35.985 1.00 9.28 ? ? ? ? ? ? 85 VAL A O 1 85
+ATOM 669 C CB . VAL A 1 85 ? 9.384 20.291 34.598 1.00 8.89 ? ? ? ? ? ? 85 VAL A CB 1 85
+ATOM 670 C CG1 . VAL A 1 85 ? 10.327 19.140 34.970 1.00 8.20 ? ? ? ? ? ? 85 VAL A CG1 1 85
+ATOM 671 C CG2 . VAL A 1 85 ? 10.062 21.227 33.612 1.00 8.48 ? ? ? ? ? ? 85 VAL A CG2 1 85
+ATOM 672 N N . LYS A 1 86 ? 7.504 17.563 34.971 1.00 9.96 ? ? ? ? ? ? 86 LYS A N 1 86
+ATOM 673 C CA . LYS A 1 86 ? 6.946 16.621 35.945 1.00 11.92 ? ? ? ? ? ? 86 LYS A CA 1 86
+ATOM 674 C C . LYS A 1 86 ? 8.003 15.558 36.247 1.00 11.88 ? ? ? ? ? ? 86 LYS A C 1 86
+ATOM 675 O O . LYS A 1 86 ? 8.917 15.340 35.453 1.00 11.00 ? ? ? ? ? ? 86 LYS A O 1 86
+ATOM 676 C CB . LYS A 1 86 ? 5.700 15.911 35.385 1.00 12.40 ? ? ? ? ? ? 86 LYS A CB 1 86
+ATOM 677 C CG . LYS A 1 86 ? 4.538 16.819 35.058 1.00 16.01 ? ? ? ? ? ? 86 LYS A CG 1 86
+ATOM 678 C CD . LYS A 1 86 ? 3.333 16.017 34.559 1.00 21.36 ? ? ? ? ? ? 86 LYS A CD 1 86
+ATOM 679 C CE . LYS A 1 86 ? 2.140 16.939 34.345 1.00 23.23 ? ? ? ? ? ? 86 LYS A CE 1 86
+ATOM 680 N NZ . LYS A 1 86 ? 0.919 16.212 33.929 1.00 28.41 ? ? ? ? ? ? 86 LYS A NZ 1 86
+ATOM 681 N N . TRP A 1 87 ? 7.868 14.889 37.386 1.00 10.75 ? ? ? ? ? ? 87 TRP A N 1 87
+ATOM 682 C CA . TRP A 1 87 ? 8.775 13.811 37.738 1.00 9.53 ? ? ? ? ? ? 87 TRP A CA 1 87
+ATOM 683 C C . TRP A 1 87 ? 8.238 12.559 37.052 1.00 9.89 ? ? ? ? ? ? 87 TRP A C 1 87
+ATOM 684 O O . TRP A 1 87 ? 7.144 12.107 37.370 1.00 11.80 ? ? ? ? ? ? 87 TRP A O 1 87
+ATOM 685 C CB . TRP A 1 87 ? 8.791 13.569 39.268 1.00 8.76 ? ? ? ? ? ? 87 TRP A CB 1 87
+ATOM 686 C CG . TRP A 1 87 ? 9.494 14.641 40.062 1.00 8.86 ? ? ? ? ? ? 87 TRP A CG 1 87
+ATOM 687 C CD1 . TRP A 1 87 ? 8.923 15.525 40.939 1.00 8.80 ? ? ? ? ? ? 87 TRP A CD1 1 87
+ATOM 688 C CD2 . TRP A 1 87 ? 10.889 14.990 39.992 1.00 9.42 ? ? ? ? ? ? 87 TRP A CD2 1 87
+ATOM 689 N NE1 . TRP A 1 87 ? 9.872 16.410 41.400 1.00 8.01 ? ? ? ? ? ? 87 TRP A NE1 1 87
+ATOM 690 C CE2 . TRP A 1 87 ? 11.086 16.103 40.835 1.00 10.85 ? ? ? ? ? ? 87 TRP A CE2 1 87
+ATOM 691 C CE3 . TRP A 1 87 ? 11.985 14.475 39.283 1.00 9.60 ? ? ? ? ? ? 87 TRP A CE3 1 87
+ATOM 692 C CZ2 . TRP A 1 87 ? 12.340 16.716 40.994 1.00 11.45 ? ? ? ? ? ? 87 TRP A CZ2 1 87
+ATOM 693 C CZ3 . TRP A 1 87 ? 13.230 15.084 39.438 1.00 10.72 ? ? ? ? ? ? 87 TRP A CZ3 1 87
+ATOM 694 C CH2 . TRP A 1 87 ? 13.395 16.192 40.289 1.00 11.78 ? ? ? ? ? ? 87 TRP A CH2 1 87
+ATOM 695 N N . GLU A 1 88 ? 8.954 12.040 36.064 1.00 9.93 ? ? ? ? ? ? 88 GLU A N 1 88
+ATOM 696 C CA . GLU A 1 88 ? 8.526 10.807 35.416 1.00 11.30 ? ? ? ? ? ? 88 GLU A CA 1 88
+ATOM 697 C C . GLU A 1 88 ? 8.826 9.726 36.448 1.00 11.75 ? ? ? ? ? ? 88 GLU A C 1 88
+ATOM 698 O O . GLU A 1 88 ? 8.068 8.784 36.623 1.00 12.78 ? ? ? ? ? ? 88 GLU A O 1 88
+ATOM 699 C CB . GLU A 1 88 ? 9.337 10.541 34.156 1.00 13.50 ? ? ? ? ? ? 88 GLU A CB 1 88
+ATOM 700 C CG . GLU A 1 88 ? 8.917 9.261 33.454 1.00 18.67 ? ? ? ? ? ? 88 GLU A CG 1 88
+ATOM 701 C CD . GLU A 1 88 ? 9.756 8.958 32.226 1.00 23.49 ? ? ? ? ? ? 88 GLU A CD 1 88
+ATOM 702 O OE1 . GLU A 1 88 ? 9.581 9.650 31.205 1.00 26.53 ? ? ? ? ? ? 88 GLU A OE1 1 88
+ATOM 703 O OE2 . GLU A 1 88 ? 10.587 8.025 32.276 1.00 26.54 ? ? ? ? ? ? 88 GLU A OE2 1 88
+ATOM 704 N N . SER A 1 89 ? 9.972 9.870 37.103 1.00 11.49 ? ? ? ? ? ? 89 SER A N 1 89
+ATOM 705 C CA . SER A 1 89 ? 10.402 8.954 38.158 1.00 11.10 ? ? ? ? ? ? 89 SER A CA 1 89
+ATOM 706 C C . SER A 1 89 ? 11.206 9.776 39.163 1.00 11.14 ? ? ? ? ? ? 89 SER A C 1 89
+ATOM 707 O O . SER A 1 89 ? 11.397 10.983 38.979 1.00 9.92 ? ? ? ? ? ? 89 SER A O 1 89
+ATOM 708 C CB . SER A 1 89 ? 11.221 7.778 37.604 1.00 12.43 ? ? ? ? ? ? 89 SER A CB 1 89
+ATOM 709 O OG . SER A 1 89 ? 12.396 8.215 36.947 1.00 14.39 ? ? ? ? ? ? 89 SER A OG 1 89
+ATOM 710 N N . GLU A 1 90 ? 11.674 9.130 40.227 1.00 10.17 ? ? ? ? ? ? 90 GLU A N 1 90
+ATOM 711 C CA . GLU A 1 90 ? 12.433 9.826 41.254 1.00 10.83 ? ? ? ? ? ? 90 GLU A CA 1 90
+ATOM 712 C C . GLU A 1 90 ? 13.657 10.629 40.772 1.00 9.86 ? ? ? ? ? ? 90 GLU A C 1 90
+ATOM 713 O O . GLU A 1 90 ? 13.932 11.715 41.289 1.00 10.30 ? ? ? ? ? ? 90 GLU A O 1 90
+ATOM 714 C CB . GLU A 1 90 ? 12.858 8.846 42.348 1.00 11.92 ? ? ? ? ? ? 90 GLU A CB 1 90
+ATOM 715 C CG . GLU A 1 90 ? 13.536 9.572 43.487 1.00 16.53 ? ? ? ? ? ? 90 GLU A CG 1 90
+ATOM 716 C CD . GLU A 1 90 ? 13.912 8.671 44.644 1.00 19.80 ? ? ? ? ? ? 90 GLU A CD 1 90
+ATOM 717 O OE1 . GLU A 1 90 ? 14.122 7.464 44.426 1.00 21.18 ? ? ? ? ? ? 90 GLU A OE1 1 90
+ATOM 718 O OE2 . GLU A 1 90 ? 14.012 9.187 45.774 1.00 22.91 ? ? ? ? ? ? 90 GLU A OE2 1 90
+ATOM 719 N N . ASN A 1 91 ? 14.376 10.102 39.783 1.00 8.79 ? ? ? ? ? ? 91 ASN A N 1 91
+ATOM 720 C CA . ASN A 1 91 ? 15.578 10.767 39.274 1.00 10.50 ? ? ? ? ? ? 91 ASN A CA 1 91
+ATOM 721 C C . ASN A 1 91 ? 15.455 11.289 37.855 1.00 9.69 ? ? ? ? ? ? 91 ASN A C 1 91
+ATOM 722 O O . ASN A 1 91 ? 16.467 11.627 37.246 1.00 7.10 ? ? ? ? ? ? 91 ASN A O 1 91
+ATOM 723 C CB . ASN A 1 91 ? 16.760 9.798 39.305 1.00 14.33 ? ? ? ? ? ? 91 ASN A CB 1 91
+ATOM 724 C CG . ASN A 1 91 ? 17.064 9.307 40.693 1.00 17.71 ? ? ? ? ? ? 91 ASN A CG 1 91
+ATOM 725 O OD1 . ASN A 1 91 ? 17.445 10.087 41.560 1.00 20.87 ? ? ? ? ? ? 91 ASN A OD1 1 91
+ATOM 726 N ND2 . ASN A 1 91 ? 16.855 8.016 40.928 1.00 19.39 ? ? ? ? ? ? 91 ASN A ND2 1 91
+ATOM 727 N N . LYS A 1 92 ? 14.230 11.387 37.352 1.00 8.60 ? ? ? ? ? ? 92 LYS A N 1 92
+ATOM 728 C CA . LYS A 1 92 ? 14.016 11.835 35.981 1.00 8.88 ? ? ? ? ? ? 92 LYS A CA 1 92
+ATOM 729 C C . LYS A 1 92 ? 12.861 12.812 35.807 1.00 8.61 ? ? ? ? ? ? 92 LYS A C 1 92
+ATOM 730 O O . LYS A 1 92 ? 11.721 12.511 36.168 1.00 8.95 ? ? ? ? ? ? 92 LYS A O 1 92
+ATOM 731 C CB . LYS A 1 92 ? 13.781 10.626 35.078 1.00 9.10 ? ? ? ? ? ? 92 LYS A CB 1 92
+ATOM 732 C CG . LYS A 1 92 ? 13.566 10.996 33.618 1.00 11.95 ? ? ? ? ? ? 92 LYS A CG 1 92
+ATOM 733 C CD . LYS A 1 92 ? 13.467 9.762 32.759 1.00 14.04 ? ? ? ? ? ? 92 LYS A CD 1 92
+ATOM 734 C CE . LYS A 1 92 ? 13.333 10.124 31.299 1.00 16.33 ? ? ? ? ? ? 92 LYS A CE 1 92
+ATOM 735 N NZ . LYS A 1 92 ? 13.129 8.884 30.506 1.00 17.37 ? ? ? ? ? ? 92 LYS A NZ 1 92
+ATOM 736 N N . MET A 1 93 ? 13.172 13.988 35.268 1.00 7.58 ? ? ? ? ? ? 93 MET A N 1 93
+ATOM 737 C CA . MET A 1 93 ? 12.159 14.985 34.995 1.00 8.21 ? ? ? ? ? ? 93 MET A CA 1 93
+ATOM 738 C C . MET A 1 93 ? 11.915 15.038 33.496 1.00 9.18 ? ? ? ? ? ? 93 MET A C 1 93
+ATOM 739 O O . MET A 1 93 ? 12.833 14.838 32.690 1.00 7.74 ? ? ? ? ? ? 93 MET A O 1 93
+ATOM 740 C CB . MET A 1 93 ? 12.565 16.359 35.523 1.00 9.68 ? ? ? ? ? ? 93 MET A CB 1 93
+ATOM 741 C CG . MET A 1 93 ? 13.826 16.925 34.937 1.00 13.16 ? ? ? ? ? ? 93 MET A CG 1 93
+ATOM 742 S SD . MET A 1 93 ? 14.238 18.543 35.628 1.00 17.49 ? ? ? ? ? ? 93 MET A SD 1 93
+ATOM 743 C CE . MET A 1 93 ? 15.009 18.106 37.076 1.00 18.53 ? ? ? ? ? ? 93 MET A CE 1 93
+ATOM 744 N N . VAL A 1 94 ? 10.658 15.239 33.128 1.00 9.48 ? ? ? ? ? ? 94 VAL A N 1 94
+ATOM 745 C CA . VAL A 1 94 ? 10.266 15.334 31.726 1.00 9.55 ? ? ? ? ? ? 94 VAL A CA 1 94
+ATOM 746 C C . VAL A 1 94 ? 9.516 16.639 31.528 1.00 10.10 ? ? ? ? ? ? 94 VAL A C 1 94
+ATOM 747 O O . VAL A 1 94 ? 8.683 17.024 32.364 1.00 9.47 ? ? ? ? ? ? 94 VAL A O 1 94
+ATOM 748 C CB . VAL A 1 94 ? 9.371 14.164 31.315 1.00 11.05 ? ? ? ? ? ? 94 VAL A CB 1 94
+ATOM 749 C CG1 . VAL A 1 94 ? 8.878 14.354 29.878 1.00 12.88 ? ? ? ? ? ? 94 VAL A CG1 1 94
+ATOM 750 C CG2 . VAL A 1 94 ? 10.147 12.866 31.420 1.00 14.00 ? ? ? ? ? ? 94 VAL A CG2 1 94
+ATOM 751 N N . CYS A 1 95 ? 9.802 17.312 30.413 1.00 9.49 ? ? ? ? ? ? 95 CYS A N 1 95
+ATOM 752 C CA . CYS A 1 95 ? 9.169 18.582 30.094 1.00 8.82 ? ? ? ? ? ? 95 CYS A CA 1 95
+ATOM 753 C C . CYS A 1 95 ? 8.431 18.559 28.758 1.00 11.70 ? ? ? ? ? ? 95 CYS A C 1 95
+ATOM 754 O O . CYS A 1 95 ? 9.014 18.215 27.723 1.00 12.29 ? ? ? ? ? ? 95 CYS A O 1 95
+ATOM 755 C CB . CYS A 1 95 ? 10.229 19.679 30.059 1.00 8.79 ? ? ? ? ? ? 95 CYS A CB 1 95
+ATOM 756 S SG . CYS A 1 95 ? 9.620 21.322 29.690 1.00 10.97 ? ? ? ? ? ? 95 CYS A SG 1 95
+ATOM 757 N N . GLU A 1 96 ? 7.149 18.902 28.791 1.00 10.87 ? ? ? ? ? ? 96 GLU A N 1 96
+ATOM 758 C CA . GLU A 1 96 ? 6.342 18.962 27.587 1.00 14.78 ? ? ? ? ? ? 96 GLU A CA 1 96
+ATOM 759 C C . GLU A 1 96 ? 6.267 20.439 27.182 1.00 13.83 ? ? ? ? ? ? 96 GLU A C 1 96
+ATOM 760 O O . GLU A 1 96 ? 6.044 21.311 28.030 1.00 12.79 ? ? ? ? ? ? 96 GLU A O 1 96
+ATOM 761 C CB . GLU A 1 96 ? 4.957 18.397 27.885 1.00 20.21 ? ? ? ? ? ? 96 GLU A CB 1 96
+ATOM 762 C CG . GLU A 1 96 ? 3.981 18.432 26.726 1.00 32.46 ? ? ? ? ? ? 96 GLU A CG 1 96
+ATOM 763 C CD . GLU A 1 96 ? 2.646 17.765 27.065 1.00 38.97 ? ? ? ? ? ? 96 GLU A CD 1 96
+ATOM 764 O OE1 . GLU A 1 96 ? 2.053 18.108 28.128 1.00 42.61 ? ? ? ? ? ? 96 GLU A OE1 1 96
+ATOM 765 O OE2 . GLU A 1 96 ? 2.201 16.892 26.271 1.00 42.17 ? ? ? ? ? ? 96 GLU A OE2 1 96
+ATOM 766 N N . GLN A 1 97 ? 6.513 20.725 25.903 1.00 13.39 ? ? ? ? ? ? 97 GLN A N 1 97
+ATOM 767 C CA . GLN A 1 97 ? 6.489 22.100 25.402 1.00 13.55 ? ? ? ? ? ? 97 GLN A CA 1 97
+ATOM 768 C C . GLN A 1 97 ? 5.357 22.334 24.400 1.00 15.88 ? ? ? ? ? ? 97 GLN A C 1 97
+ATOM 769 O O . GLN A 1 97 ? 5.013 21.455 23.591 1.00 16.25 ? ? ? ? ? ? 97 GLN A O 1 97
+ATOM 770 C CB . GLN A 1 97 ? 7.823 22.465 24.747 1.00 12.20 ? ? ? ? ? ? 97 GLN A CB 1 97
+ATOM 771 C CG . GLN A 1 97 ? 9.033 22.324 25.650 1.00 12.55 ? ? ? ? ? ? 97 GLN A CG 1 97
+ATOM 772 C CD . GLN A 1 97 ? 10.321 22.613 24.927 1.00 14.20 ? ? ? ? ? ? 97 GLN A CD 1 97
+ATOM 773 O OE1 . GLN A 1 97 ? 10.478 22.288 23.749 1.00 12.94 ? ? ? ? ? ? 97 GLN A OE1 1 97
+ATOM 774 N NE2 . GLN A 1 97 ? 11.260 23.235 25.627 1.00 14.75 ? ? ? ? ? ? 97 GLN A NE2 1 97
+ATOM 775 N N . LYS A 1 98 ? 4.801 23.541 24.450 1.00 17.30 ? ? ? ? ? ? 98 LYS A N 1 98
+ATOM 776 C CA . LYS A 1 98 ? 3.696 23.952 23.582 1.00 19.78 ? ? ? ? ? ? 98 LYS A CA 1 98
+ATOM 777 C C . LYS A 1 98 ? 3.990 25.340 23.019 1.00 18.56 ? ? ? ? ? ? 98 LYS A C 1 98
+ATOM 778 O O . LYS A 1 98 ? 4.162 26.293 23.771 1.00 17.70 ? ? ? ? ? ? 98 LYS A O 1 98
+ATOM 779 C CB . LYS A 1 98 ? 2.389 23.953 24.389 1.00 23.30 ? ? ? ? ? ? 98 LYS A CB 1 98
+ATOM 780 C CG . LYS A 1 98 ? 1.294 24.857 23.867 1.00 30.94 ? ? ? ? ? ? 98 LYS A CG 1 98
+ATOM 781 C CD . LYS A 1 98 ? 0.210 25.047 24.934 1.00 37.10 ? ? ? ? ? ? 98 LYS A CD 1 98
+ATOM 782 C CE . LYS A 1 98 ? -0.849 26.072 24.520 1.00 39.73 ? ? ? ? ? ? 98 LYS A CE 1 98
+ATOM 783 N NZ . LYS A 1 98 ? -0.326 27.476 24.541 1.00 42.46 ? ? ? ? ? ? 98 LYS A NZ 1 98
+ATOM 784 N N . LEU A 1 99 ? 4.073 25.445 21.696 1.00 19.35 ? ? ? ? ? ? 99 LEU A N 1 99
+ATOM 785 C CA . LEU A 1 99 ? 4.357 26.721 21.041 1.00 21.32 ? ? ? ? ? ? 99 LEU A CA 1 99
+ATOM 786 C C . LEU A 1 99 ? 3.307 27.770 21.351 1.00 22.86 ? ? ? ? ? ? 99 LEU A C 1 99
+ATOM 787 O O . LEU A 1 99 ? 2.108 27.496 21.261 1.00 23.41 ? ? ? ? ? ? 99 LEU A O 1 99
+ATOM 788 C CB . LEU A 1 99 ? 4.466 26.542 19.526 1.00 22.09 ? ? ? ? ? ? 99 LEU A CB 1 99
+ATOM 789 C CG . LEU A 1 99 ? 5.692 25.792 18.997 1.00 22.72 ? ? ? ? ? ? 99 LEU A CG 1 99
+ATOM 790 C CD1 . LEU A 1 99 ? 5.585 25.639 17.490 1.00 23.04 ? ? ? ? ? ? 99 LEU A CD1 1 99
+ATOM 791 C CD2 . LEU A 1 99 ? 6.951 26.548 19.372 1.00 23.61 ? ? ? ? ? ? 99 LEU A CD2 1 99
+ATOM 792 N N . LEU A 1 100 ? 3.767 28.962 21.722 1.00 24.11 ? ? ? ? ? ? 100 LEU A N 1 100
+ATOM 793 C CA . LEU A 1 100 ? 2.879 30.070 22.051 1.00 27.59 ? ? ? ? ? ? 100 LEU A CA 1 100
+ATOM 794 C C . LEU A 1 100 ? 2.130 30.545 20.815 1.00 30.94 ? ? ? ? ? ? 100 LEU A C 1 100
+ATOM 795 O O . LEU A 1 100 ? 0.951 30.908 20.877 1.00 31.34 ? ? ? ? ? ? 100 LEU A O 1 100
+ATOM 796 C CB . LEU A 1 100 ? 3.680 31.227 22.640 1.00 25.50 ? ? ? ? ? ? 100 LEU A CB 1 100
+ATOM 797 C CG . LEU A 1 100 ? 4.254 30.947 24.020 1.00 24.80 ? ? ? ? ? ? 100 LEU A CG 1 100
+ATOM 798 C CD1 . LEU A 1 100 ? 4.960 32.171 24.542 1.00 26.59 ? ? ? ? ? ? 100 LEU A CD1 1 100
+ATOM 799 C CD2 . LEU A 1 100 ? 3.141 30.554 24.935 1.00 24.80 ? ? ? ? ? ? 100 LEU A CD2 1 100
+ATOM 800 N N . LYS A 1 101 ? 2.835 30.531 19.689 1.00 34.60 ? ? ? ? ? ? 101 LYS A N 1 101
+ATOM 801 C CA . LYS A 1 101 ? 2.282 30.961 18.413 1.00 37.81 ? ? ? ? ? ? 101 LYS A CA 1 101
+ATOM 802 C C . LYS A 1 101 ? 2.847 30.088 17.292 1.00 37.39 ? ? ? ? ? ? 101 LYS A C 1 101
+ATOM 803 O O . LYS A 1 101 ? 4.019 29.687 17.319 1.00 37.22 ? ? ? ? ? ? 101 LYS A O 1 101
+ATOM 804 C CB . LYS A 1 101 ? 2.653 32.429 18.147 1.00 40.57 ? ? ? ? ? ? 101 LYS A CB 1 101
+ATOM 805 C CG . LYS A 1 101 ? 2.182 33.426 19.212 1.00 45.13 ? ? ? ? ? ? 101 LYS A CG 1 101
+ATOM 806 C CD . LYS A 1 101 ? 2.955 34.741 19.125 1.00 48.57 ? ? ? ? ? ? 101 LYS A CD 1 101
+ATOM 807 C CE . LYS A 1 101 ? 4.479 34.527 19.248 1.00 51.31 ? ? ? ? ? ? 101 LYS A CE 1 101
+ATOM 808 N NZ . LYS A 1 101 ? 4.917 33.952 20.559 1.00 51.14 ? ? ? ? ? ? 101 LYS A NZ 1 101
+ATOM 809 N N . GLY A 1 102 ? 1.997 29.786 16.318 1.00 37.21 ? ? ? ? ? ? 102 GLY A N 1 102
+ATOM 810 C CA . GLY A 1 102 ? 2.423 28.993 15.184 1.00 36.82 ? ? ? ? ? ? 102 GLY A CA 1 102
+ATOM 811 C C . GLY A 1 102 ? 2.333 27.494 15.344 1.00 36.36 ? ? ? ? ? ? 102 GLY A C 1 102
+ATOM 812 O O . GLY A 1 102 ? 1.690 26.977 16.265 1.00 35.74 ? ? ? ? ? ? 102 GLY A O 1 102
+ATOM 813 N N . GLU A 1 103 ? 2.954 26.803 14.395 1.00 35.74 ? ? ? ? ? ? 103 GLU A N 1 103
+ATOM 814 C CA . GLU A 1 103 ? 2.988 25.348 14.377 1.00 35.50 ? ? ? ? ? ? 103 GLU A CA 1 103
+ATOM 815 C C . GLU A 1 103 ? 4.418 24.880 14.140 1.00 31.92 ? ? ? ? ? ? 103 GLU A C 1 103
+ATOM 816 O O . GLU A 1 103 ? 5.281 25.654 13.723 1.00 31.61 ? ? ? ? ? ? 103 GLU A O 1 103
+ATOM 817 C CB . GLU A 1 103 ? 2.077 24.784 13.274 1.00 39.37 ? ? ? ? ? ? 103 GLU A CB 1 103
+ATOM 818 C CG . GLU A 1 103 ? 0.652 24.422 13.712 1.00 45.52 ? ? ? ? ? ? 103 GLU A CG 1 103
+ATOM 819 C CD . GLU A 1 103 ? -0.383 25.503 13.395 1.00 50.23 ? ? ? ? ? ? 103 GLU A CD 1 103
+ATOM 820 O OE1 . GLU A 1 103 ? -0.130 26.346 12.499 1.00 53.12 ? ? ? ? ? ? 103 GLU A OE1 1 103
+ATOM 821 O OE2 . GLU A 1 103 ? -1.464 25.500 14.036 1.00 52.16 ? ? ? ? ? ? 103 GLU A OE2 1 103
+ATOM 822 N N . GLY A 1 104 ? 4.653 23.604 14.414 1.00 28.97 ? ? ? ? ? ? 104 GLY A N 1 104
+ATOM 823 C CA . GLY A 1 104 ? 5.967 23.024 14.231 1.00 25.41 ? ? ? ? ? ? 104 GLY A CA 1 104
+ATOM 824 C C . GLY A 1 104 ? 6.012 21.648 14.863 1.00 22.09 ? ? ? ? ? ? 104 GLY A C 1 104
+ATOM 825 O O . GLY A 1 104 ? 4.987 21.160 15.347 1.00 21.89 ? ? ? ? ? ? 104 GLY A O 1 104
+ATOM 826 N N . PRO A 1 105 ? 7.176 20.976 14.832 1.00 19.50 ? ? ? ? ? ? 105 PRO A N 1 105
+ATOM 827 C CA . PRO A 1 105 ? 7.338 19.640 15.418 1.00 17.92 ? ? ? ? ? ? 105 PRO A CA 1 105
+ATOM 828 C C . PRO A 1 105 ? 7.020 19.664 16.914 1.00 15.61 ? ? ? ? ? ? 105 PRO A C 1 105
+ATOM 829 O O . PRO A 1 105 ? 7.170 20.696 17.567 1.00 14.42 ? ? ? ? ? ? 105 PRO A O 1 105
+ATOM 830 C CB . PRO A 1 105 ? 8.828 19.348 15.202 1.00 18.86 ? ? ? ? ? ? 105 PRO A CB 1 105
+ATOM 831 C CG . PRO A 1 105 ? 9.188 20.164 14.005 1.00 18.76 ? ? ? ? ? ? 105 PRO A CG 1 105
+ATOM 832 C CD . PRO A 1 105 ? 8.423 21.440 14.199 1.00 18.40 ? ? ? ? ? ? 105 PRO A CD 1 105
+ATOM 833 N N . LYS A 1 106 ? 6.552 18.541 17.444 1.00 16.02 ? ? ? ? ? ? 106 LYS A N 1 106
+ATOM 834 C CA . LYS A 1 106 ? 6.255 18.453 18.868 1.00 16.93 ? ? ? ? ? ? 106 LYS A CA 1 106
+ATOM 835 C C . LYS A 1 106 ? 7.609 18.305 19.554 1.00 15.49 ? ? ? ? ? ? 106 LYS A C 1 106
+ATOM 836 O O . LYS A 1 106 ? 8.397 17.437 19.183 1.00 14.76 ? ? ? ? ? ? 106 LYS A O 1 106
+ATOM 837 C CB . LYS A 1 106 ? 5.387 17.229 19.174 1.00 20.98 ? ? ? ? ? ? 106 LYS A CB 1 106
+ATOM 838 C CG . LYS A 1 106 ? 5.015 17.097 20.662 1.00 27.98 ? ? ? ? ? ? 106 LYS A CG 1 106
+ATOM 839 C CD . LYS A 1 106 ? 4.463 18.433 21.229 1.00 33.23 ? ? ? ? ? ? 106 LYS A CD 1 106
+ATOM 840 C CE . LYS A 1 106 ? 4.250 18.417 22.764 1.00 35.21 ? ? ? ? ? ? 106 LYS A CE 1 106
+ATOM 841 N NZ . LYS A 1 106 ? 5.519 18.251 23.566 1.00 33.75 ? ? ? ? ? ? 106 LYS A NZ 1 106
+ATOM 842 N N . THR A 1 107 ? 7.907 19.167 20.515 1.00 13.91 ? ? ? ? ? ? 107 THR A N 1 107
+ATOM 843 C CA . THR A 1 107 ? 9.203 19.086 21.190 1.00 12.14 ? ? ? ? ? ? 107 THR A CA 1 107
+ATOM 844 C C . THR A 1 107 ? 9.083 18.819 22.681 1.00 11.66 ? ? ? ? ? ? 107 THR A C 1 107
+ATOM 845 O O . THR A 1 107 ? 8.061 19.120 23.295 1.00 10.59 ? ? ? ? ? ? 107 THR A O 1 107
+ATOM 846 C CB . THR A 1 107 ? 10.012 20.382 21.016 1.00 12.37 ? ? ? ? ? ? 107 THR A CB 1 107
+ATOM 847 O OG1 . THR A 1 107 ? 9.263 21.480 21.547 1.00 12.36 ? ? ? ? ? ? 107 THR A OG1 1 107
+ATOM 848 C CG2 . THR A 1 107 ? 10.327 20.643 19.544 1.00 12.62 ? ? ? ? ? ? 107 THR A CG2 1 107
+ATOM 849 N N . SER A 1 108 ? 10.140 18.249 23.250 1.00 10.16 ? ? ? ? ? ? 108 SER A N 1 108
+ATOM 850 C CA . SER A 1 108 ? 10.192 17.975 24.681 1.00 9.98 ? ? ? ? ? ? 108 SER A CA 1 108
+ATOM 851 C C . SER A 1 108 ? 11.649 17.774 25.081 1.00 9.90 ? ? ? ? ? ? 108 SER A C 1 108
+ATOM 852 O O . SER A 1 108 ? 12.549 17.774 24.227 1.00 8.48 ? ? ? ? ? ? 108 SER A O 1 108
+ATOM 853 C CB . SER A 1 108 ? 9.370 16.729 25.024 1.00 9.84 ? ? ? ? ? ? 108 SER A CB 1 108
+ATOM 854 O OG . SER A 1 108 ? 9.844 15.601 24.313 1.00 13.87 ? ? ? ? ? ? 108 SER A OG 1 108
+ATOM 855 N N . TRP A 1 109 ? 11.890 17.708 26.386 1.00 7.96 ? ? ? ? ? ? 109 TRP A N 1 109
+ATOM 856 C CA . TRP A 1 109 ? 13.233 17.446 26.894 1.00 7.85 ? ? ? ? ? ? 109 TRP A CA 1 109
+ATOM 857 C C . TRP A 1 109 ? 13.109 16.693 28.209 1.00 7.56 ? ? ? ? ? ? 109 TRP A C 1 109
+ATOM 858 O O . TRP A 1 109 ? 12.053 16.728 28.837 1.00 8.14 ? ? ? ? ? ? 109 TRP A O 1 109
+ATOM 859 C CB . TRP A 1 109 ? 14.094 18.722 27.051 1.00 8.25 ? ? ? ? ? ? 109 TRP A CB 1 109
+ATOM 860 C CG . TRP A 1 109 ? 13.627 19.829 28.007 1.00 8.07 ? ? ? ? ? ? 109 TRP A CG 1 109
+ATOM 861 C CD1 . TRP A 1 109 ? 13.120 21.046 27.648 1.00 9.28 ? ? ? ? ? ? 109 TRP A CD1 1 109
+ATOM 862 C CD2 . TRP A 1 109 ? 13.745 19.865 29.450 1.00 9.31 ? ? ? ? ? ? 109 TRP A CD2 1 109
+ATOM 863 N NE1 . TRP A 1 109 ? 12.929 21.836 28.760 1.00 9.69 ? ? ? ? ? ? 109 TRP A NE1 1 109
+ATOM 864 C CE2 . TRP A 1 109 ? 13.306 21.136 29.878 1.00 9.04 ? ? ? ? ? ? 109 TRP A CE2 1 109
+ATOM 865 C CE3 . TRP A 1 109 ? 14.186 18.939 30.416 1.00 9.92 ? ? ? ? ? ? 109 TRP A CE3 1 109
+ATOM 866 C CZ2 . TRP A 1 109 ? 13.286 21.515 31.228 1.00 9.72 ? ? ? ? ? ? 109 TRP A CZ2 1 109
+ATOM 867 C CZ3 . TRP A 1 109 ? 14.163 19.316 31.758 1.00 10.25 ? ? ? ? ? ? 109 TRP A CZ3 1 109
+ATOM 868 C CH2 . TRP A 1 109 ? 13.717 20.593 32.149 1.00 10.11 ? ? ? ? ? ? 109 TRP A CH2 1 109
+ATOM 869 N N . THR A 1 110 ? 14.136 15.924 28.549 1.00 7.39 ? ? ? ? ? ? 110 THR A N 1 110
+ATOM 870 C CA . THR A 1 110 ? 14.168 15.176 29.808 1.00 6.23 ? ? ? ? ? ? 110 THR A CA 1 110
+ATOM 871 C C . THR A 1 110 ? 15.577 15.334 30.395 1.00 7.40 ? ? ? ? ? ? 110 THR A C 1 110
+ATOM 872 O O . THR A 1 110 ? 16.558 15.563 29.652 1.00 6.43 ? ? ? ? ? ? 110 THR A O 1 110
+ATOM 873 C CB . THR A 1 110 ? 13.887 13.633 29.626 1.00 7.17 ? ? ? ? ? ? 110 THR A CB 1 110
+ATOM 874 O OG1 . THR A 1 110 ? 15.000 13.002 28.973 1.00 7.49 ? ? ? ? ? ? 110 THR A OG1 1 110
+ATOM 875 C CG2 . THR A 1 110 ? 12.616 13.377 28.803 1.00 6.64 ? ? ? ? ? ? 110 THR A CG2 1 110
+ATOM 876 N N . ARG A 1 111 ? 15.669 15.293 31.727 1.00 6.72 ? ? ? ? ? ? 111 ARG A N 1 111
+ATOM 877 C CA . ARG A 1 111 ? 16.966 15.356 32.425 1.00 6.27 ? ? ? ? ? ? 111 ARG A CA 1 111
+ATOM 878 C C . ARG A 1 111 ? 16.924 14.287 33.483 1.00 7.89 ? ? ? ? ? ? 111 ARG A C 1 111
+ATOM 879 O O . ARG A 1 111 ? 15.928 14.156 34.193 1.00 8.35 ? ? ? ? ? ? 111 ARG A O 1 111
+ATOM 880 C CB . ARG A 1 111 ? 17.240 16.722 33.068 1.00 6.20 ? ? ? ? ? ? 111 ARG A CB 1 111
+ATOM 881 C CG . ARG A 1 111 ? 17.703 17.765 32.060 1.00 7.38 ? ? ? ? ? ? 111 ARG A CG 1 111
+ATOM 882 C CD . ARG A 1 111 ? 18.100 19.072 32.727 1.00 8.70 ? ? ? ? ? ? 111 ARG A CD 1 111
+ATOM 883 N NE . ARG A 1 111 ? 18.783 19.965 31.784 1.00 9.83 ? ? ? ? ? ? 111 ARG A NE 1 111
+ATOM 884 C CZ . ARG A 1 111 ? 18.158 20.804 30.963 1.00 10.23 ? ? ? ? ? ? 111 ARG A CZ 1 111
+ATOM 885 N NH1 . ARG A 1 111 ? 16.840 20.869 30.966 1.00 10.89 ? ? ? ? ? ? 111 ARG A NH1 1 111
+ATOM 886 N NH2 . ARG A 1 111 ? 18.847 21.590 30.144 1.00 11.56 ? ? ? ? ? ? 111 ARG A NH2 1 111
+ATOM 887 N N . GLU A 1 112 ? 17.957 13.464 33.534 1.00 7.64 ? ? ? ? ? ? 112 GLU A N 1 112
+ATOM 888 C CA . GLU A 1 112 ? 17.977 12.402 34.527 1.00 10.31 ? ? ? ? ? ? 112 GLU A CA 1 112
+ATOM 889 C C . GLU A 1 112 ? 19.356 12.142 35.113 1.00 9.93 ? ? ? ? ? ? 112 GLU A C 1 112
+ATOM 890 O O . GLU A 1 112 ? 20.367 12.273 34.425 1.00 7.92 ? ? ? ? ? ? 112 GLU A O 1 112
+ATOM 891 C CB . GLU A 1 112 ? 17.401 11.118 33.940 1.00 14.05 ? ? ? ? ? ? 112 GLU A CB 1 112
+ATOM 892 C CG . GLU A 1 112 ? 18.213 10.489 32.836 1.00 20.37 ? ? ? ? ? ? 112 GLU A CG 1 112
+ATOM 893 C CD . GLU A 1 112 ? 17.484 9.325 32.177 1.00 25.09 ? ? ? ? ? ? 112 GLU A CD 1 112
+ATOM 894 O OE1 . GLU A 1 112 ? 17.223 8.308 32.883 1.00 22.36 ? ? ? ? ? ? 112 GLU A OE1 1 112
+ATOM 895 O OE2 . GLU A 1 112 ? 17.175 9.443 30.955 1.00 25.10 ? ? ? ? ? ? 112 GLU A OE2 1 112
+ATOM 896 N N . LEU A 1 113 ? 19.387 11.816 36.401 1.00 8.96 ? ? ? ? ? ? 113 LEU A N 1 113
+ATOM 897 C CA . LEU A 1 113 ? 20.634 11.503 37.091 1.00 12.04 ? ? ? ? ? ? 113 LEU A CA 1 113
+ATOM 898 C C . LEU A 1 113 ? 20.789 9.991 37.081 1.00 12.06 ? ? ? ? ? ? 113 LEU A C 1 113
+ATOM 899 O O . LEU A 1 113 ? 19.906 9.270 37.559 1.00 12.08 ? ? ? ? ? ? 113 LEU A O 1 113
+ATOM 900 C CB . LEU A 1 113 ? 20.575 11.983 38.532 1.00 14.38 ? ? ? ? ? ? 113 LEU A CB 1 113
+ATOM 901 C CG . LEU A 1 113 ? 20.768 13.465 38.799 1.00 17.46 ? ? ? ? ? ? 113 LEU A CG 1 113
+ATOM 902 C CD1 . LEU A 1 113 ? 20.709 13.656 40.298 1.00 19.61 ? ? ? ? ? ? 113 LEU A CD1 1 113
+ATOM 903 C CD2 . LEU A 1 113 ? 22.128 13.945 38.266 1.00 18.46 ? ? ? ? ? ? 113 LEU A CD2 1 113
+ATOM 904 N N . THR A 1 114 ? 21.895 9.502 36.535 1.00 11.06 ? ? ? ? ? ? 114 THR A N 1 114
+ATOM 905 C CA . THR A 1 114 ? 22.110 8.062 36.452 1.00 11.74 ? ? ? ? ? ? 114 THR A CA 1 114
+ATOM 906 C C . THR A 1 114 ? 22.816 7.522 37.686 1.00 11.41 ? ? ? ? ? ? 114 THR A C 1 114
+ATOM 907 O O . THR A 1 114 ? 23.327 8.282 38.501 1.00 11.47 ? ? ? ? ? ? 114 THR A O 1 114
+ATOM 908 C CB . THR A 1 114 ? 22.894 7.700 35.188 1.00 12.89 ? ? ? ? ? ? 114 THR A CB 1 114
+ATOM 909 O OG1 . THR A 1 114 ? 24.109 8.451 35.164 1.00 15.50 ? ? ? ? ? ? 114 THR A OG1 1 114
+ATOM 910 C CG2 . THR A 1 114 ? 22.075 8.037 33.951 1.00 14.75 ? ? ? ? ? ? 114 THR A CG2 1 114
+ATOM 911 N N . ASN A 1 115 ? 22.834 6.202 37.808 1.00 13.23 ? ? ? ? ? ? 115 ASN A N 1 115
+ATOM 912 C CA . ASN A 1 115 ? 23.441 5.538 38.951 1.00 16.19 ? ? ? ? ? ? 115 ASN A CA 1 115
+ATOM 913 C C . ASN A 1 115 ? 24.930 5.761 39.139 1.00 14.24 ? ? ? ? ? ? 115 ASN A C 1 115
+ATOM 914 O O . ASN A 1 115 ? 25.432 5.626 40.256 1.00 14.74 ? ? ? ? ? ? 115 ASN A O 1 115
+ATOM 915 C CB . ASN A 1 115 ? 23.123 4.047 38.918 1.00 21.89 ? ? ? ? ? ? 115 ASN A CB 1 115
+ATOM 916 C CG . ASN A 1 115 ? 21.703 3.754 39.357 1.00 29.77 ? ? ? ? ? ? 115 ASN A CG 1 115
+ATOM 917 O OD1 . ASN A 1 115 ? 20.955 3.046 38.669 1.00 34.83 ? ? ? ? ? ? 115 ASN A OD1 1 115
+ATOM 918 N ND2 . ASN A 1 115 ? 21.313 4.310 40.516 1.00 32.90 ? ? ? ? ? ? 115 ASN A ND2 1 115
+ATOM 919 N N . ASP A 1 116 ? 25.626 6.095 38.055 1.00 12.05 ? ? ? ? ? ? 116 ASP A N 1 116
+ATOM 920 C CA . ASP A 1 116 ? 27.061 6.364 38.094 1.00 11.99 ? ? ? ? ? ? 116 ASP A CA 1 116
+ATOM 921 C C . ASP A 1 116 ? 27.424 7.821 38.397 1.00 11.45 ? ? ? ? ? ? 116 ASP A C 1 116
+ATOM 922 O O . ASP A 1 116 ? 28.592 8.184 38.393 1.00 12.23 ? ? ? ? ? ? 116 ASP A O 1 116
+ATOM 923 C CB . ASP A 1 116 ? 27.764 5.875 36.806 1.00 13.89 ? ? ? ? ? ? 116 ASP A CB 1 116
+ATOM 924 C CG . ASP A 1 116 ? 27.177 6.474 35.512 1.00 16.58 ? ? ? ? ? ? 116 ASP A CG 1 116
+ATOM 925 O OD1 . ASP A 1 116 ? 26.263 7.303 35.569 1.00 19.66 ? ? ? ? ? ? 116 ASP A OD1 1 116
+ATOM 926 O OD2 . ASP A 1 116 ? 27.651 6.113 34.422 1.00 20.14 ? ? ? ? ? ? 116 ASP A OD2 1 116
+ATOM 927 N N . GLY A 1 117 ? 26.420 8.647 38.675 1.00 10.58 ? ? ? ? ? ? 117 GLY A N 1 117
+ATOM 928 C CA . GLY A 1 117 ? 26.669 10.042 38.997 1.00 9.83 ? ? ? ? ? ? 117 GLY A CA 1 117
+ATOM 929 C C . GLY A 1 117 ? 26.652 11.019 37.831 1.00 9.97 ? ? ? ? ? ? 117 GLY A C 1 117
+ATOM 930 O O . GLY A 1 117 ? 26.945 12.192 38.019 1.00 10.45 ? ? ? ? ? ? 117 GLY A O 1 117
+ATOM 931 N N . GLU A 1 118 ? 26.289 10.550 36.638 1.00 9.43 ? ? ? ? ? ? 118 GLU A N 1 118
+ATOM 932 C CA . GLU A 1 118 ? 26.242 11.413 35.458 1.00 7.79 ? ? ? ? ? ? 118 GLU A CA 1 118
+ATOM 933 C C . GLU A 1 118 ? 24.834 11.955 35.213 1.00 7.60 ? ? ? ? ? ? 118 GLU A C 1 118
+ATOM 934 O O . GLU A 1 118 ? 23.872 11.565 35.885 1.00 8.05 ? ? ? ? ? ? 118 GLU A O 1 118
+ATOM 935 C CB . GLU A 1 118 ? 26.776 10.653 34.241 1.00 8.86 ? ? ? ? ? ? 118 GLU A CB 1 118
+ATOM 936 C CG . GLU A 1 118 ? 28.227 10.234 34.427 1.00 9.64 ? ? ? ? ? ? 118 GLU A CG 1 118
+ATOM 937 C CD . GLU A 1 118 ? 28.770 9.370 33.310 1.00 13.39 ? ? ? ? ? ? 118 GLU A CD 1 118
+ATOM 938 O OE1 . GLU A 1 118 ? 28.036 9.043 32.355 1.00 11.90 ? ? ? ? ? ? 118 GLU A OE1 1 118
+ATOM 939 O OE2 . GLU A 1 118 ? 29.956 8.998 33.405 1.00 16.59 ? ? ? ? ? ? 118 GLU A OE2 1 118
+ATOM 940 N N . LEU A 1 119 ? 24.732 12.884 34.269 1.00 7.57 ? ? ? ? ? ? 119 LEU A N 1 119
+ATOM 941 C CA . LEU A 1 119 ? 23.467 13.513 33.917 1.00 6.94 ? ? ? ? ? ? 119 LEU A CA 1 119
+ATOM 942 C C . LEU A 1 119 ? 23.189 13.277 32.431 1.00 8.29 ? ? ? ? ? ? 119 LEU A C 1 119
+ATOM 943 O O . LEU A 1 119 ? 24.070 13.506 31.593 1.00 8.23 ? ? ? ? ? ? 119 LEU A O 1 119
+ATOM 944 C CB . LEU A 1 119 ? 23.556 15.023 34.184 1.00 7.83 ? ? ? ? ? ? 119 LEU A CB 1 119
+ATOM 945 C CG . LEU A 1 119 ? 22.417 15.972 33.810 1.00 9.54 ? ? ? ? ? ? 119 LEU A CG 1 119
+ATOM 946 C CD1 . LEU A 1 119 ? 21.213 15.661 34.618 1.00 11.05 ? ? ? ? ? ? 119 LEU A CD1 1 119
+ATOM 947 C CD2 . LEU A 1 119 ? 22.822 17.421 34.066 1.00 12.54 ? ? ? ? ? ? 119 LEU A CD2 1 119
+ATOM 948 N N . ILE A 1 120 ? 22.010 12.743 32.119 1.00 6.17 ? ? ? ? ? ? 120 ILE A N 1 120
+ATOM 949 C CA . ILE A 1 120 ? 21.638 12.529 30.730 1.00 6.22 ? ? ? ? ? ? 120 ILE A CA 1 120
+ATOM 950 C C . ILE A 1 120 ? 20.527 13.511 30.354 1.00 7.47 ? ? ? ? ? ? 120 ILE A C 1 120
+ATOM 951 O O . ILE A 1 120 ? 19.493 13.580 31.036 1.00 6.54 ? ? ? ? ? ? 120 ILE A O 1 120
+ATOM 952 C CB . ILE A 1 120 ? 21.103 11.118 30.485 1.00 7.19 ? ? ? ? ? ? 120 ILE A CB 1 120
+ATOM 953 C CG1 . ILE A 1 120 ? 22.171 10.070 30.801 1.00 8.26 ? ? ? ? ? ? 120 ILE A CG1 1 120
+ATOM 954 C CG2 . ILE A 1 120 ? 20.556 11.003 29.047 1.00 6.54 ? ? ? ? ? ? 120 ILE A CG2 1 120
+ATOM 955 C CD1 . ILE A 1 120 ? 21.668 8.658 30.600 1.00 9.35 ? ? ? ? ? ? 120 ILE A CD1 1 120
+ATOM 956 N N . LEU A 1 121 ? 20.771 14.301 29.306 1.00 6.41 ? ? ? ? ? ? 121 LEU A N 1 121
+ATOM 957 C CA . LEU A 1 121 ? 19.783 15.236 28.779 1.00 6.25 ? ? ? ? ? ? 121 LEU A CA 1 121
+ATOM 958 C C . LEU A 1 121 ? 19.299 14.693 27.426 1.00 7.41 ? ? ? ? ? ? 121 LEU A C 1 121
+ATOM 959 O O . LEU A 1 121 ? 20.115 14.242 26.619 1.00 6.01 ? ? ? ? ? ? 121 LEU A O 1 121
+ATOM 960 C CB . LEU A 1 121 ? 20.400 16.624 28.526 1.00 7.37 ? ? ? ? ? ? 121 LEU A CB 1 121
+ATOM 961 C CG . LEU A 1 121 ? 19.607 17.580 27.597 1.00 7.96 ? ? ? ? ? ? 121 LEU A CG 1 121
+ATOM 962 C CD1 . LEU A 1 121 ? 18.340 18.117 28.290 1.00 7.91 ? ? ? ? ? ? 121 LEU A CD1 1 121
+ATOM 963 C CD2 . LEU A 1 121 ? 20.501 18.739 27.151 1.00 7.96 ? ? ? ? ? ? 121 LEU A CD2 1 121
+ATOM 964 N N . THR A 1 122 ? 17.988 14.607 27.222 1.00 6.71 ? ? ? ? ? ? 122 THR A N 1 122
+ATOM 965 C CA . THR A 1 122 ? 17.514 14.205 25.898 1.00 7.80 ? ? ? ? ? ? 122 THR A CA 1 122
+ATOM 966 C C . THR A 1 122 ? 16.633 15.334 25.402 1.00 8.58 ? ? ? ? ? ? 122 THR A C 1 122
+ATOM 967 O O . THR A 1 122 ? 15.988 16.034 26.194 1.00 7.21 ? ? ? ? ? ? 122 THR A O 1 122
+ATOM 968 C CB . THR A 1 122 ? 16.754 12.843 25.832 1.00 7.51 ? ? ? ? ? ? 122 THR A CB 1 122
+ATOM 969 O OG1 . THR A 1 122 ? 15.422 12.992 26.313 1.00 9.27 ? ? ? ? ? ? 122 THR A OG1 1 122
+ATOM 970 C CG2 . THR A 1 122 ? 17.484 11.759 26.622 1.00 7.86 ? ? ? ? ? ? 122 THR A CG2 1 122
+ATOM 971 N N . MET A 1 123 ? 16.732 15.613 24.110 1.00 7.87 ? ? ? ? ? ? 123 MET A N 1 123
+ATOM 972 C CA . MET A 1 123 ? 15.904 16.643 23.494 1.00 9.22 ? ? ? ? ? ? 123 MET A CA 1 123
+ATOM 973 C C . MET A 1 123 ? 15.194 15.950 22.337 1.00 8.66 ? ? ? ? ? ? 123 MET A C 1 123
+ATOM 974 O O . MET A 1 123 ? 15.828 15.189 21.601 1.00 8.09 ? ? ? ? ? ? 123 MET A O 1 123
+ATOM 975 C CB . MET A 1 123 ? 16.760 17.818 23.019 1.00 9.37 ? ? ? ? ? ? 123 MET A CB 1 123
+ATOM 976 C CG . MET A 1 123 ? 17.359 18.612 24.171 1.00 11.81 ? ? ? ? ? ? 123 MET A CG 1 123
+ATOM 977 S SD . MET A 1 123 ? 18.325 20.048 23.658 1.00 16.59 ? ? ? ? ? ? 123 MET A SD 1 123
+ATOM 978 C CE . MET A 1 123 ? 19.871 19.278 23.173 1.00 14.10 ? ? ? ? ? ? 123 MET A CE 1 123
+ATOM 979 N N . THR A 1 124 ? 13.895 16.195 22.186 1.00 7.20 ? ? ? ? ? ? 124 THR A N 1 124
+ATOM 980 C CA . THR A 1 124 ? 13.133 15.534 21.134 1.00 9.54 ? ? ? ? ? ? 124 THR A CA 1 124
+ATOM 981 C C . THR A 1 124 ? 12.407 16.513 20.222 1.00 10.12 ? ? ? ? ? ? 124 THR A C 1 124
+ATOM 982 O O . THR A 1 124 ? 11.941 17.563 20.665 1.00 9.54 ? ? ? ? ? ? 124 THR A O 1 124
+ATOM 983 C CB . THR A 1 124 ? 12.073 14.552 21.756 1.00 10.74 ? ? ? ? ? ? 124 THR A CB 1 124
+ATOM 984 O OG1 . THR A 1 124 ? 12.740 13.544 22.535 1.00 11.99 ? ? ? ? ? ? 124 THR A OG1 1 124
+ATOM 985 C CG2 . THR A 1 124 ? 11.247 13.865 20.679 1.00 11.66 ? ? ? ? ? ? 124 THR A CG2 1 124
+ATOM 986 N N . ALA A 1 125 ? 12.346 16.167 18.935 1.00 11.06 ? ? ? ? ? ? 125 ALA A N 1 125
+ATOM 987 C CA . ALA A 1 125 ? 11.634 16.962 17.923 1.00 11.63 ? ? ? ? ? ? 125 ALA A CA 1 125
+ATOM 988 C C . ALA A 1 125 ? 10.981 15.878 17.078 1.00 13.46 ? ? ? ? ? ? 125 ALA A C 1 125
+ATOM 989 O O . ALA A 1 125 ? 11.669 15.144 16.352 1.00 13.11 ? ? ? ? ? ? 125 ALA A O 1 125
+ATOM 990 C CB . ALA A 1 125 ? 12.603 17.786 17.091 1.00 13.16 ? ? ? ? ? ? 125 ALA A CB 1 125
+ATOM 991 N N . ASP A 1 126 ? 9.664 15.754 17.216 1.00 14.63 ? ? ? ? ? ? 126 ASP A N 1 126
+ATOM 992 C CA . ASP A 1 126 ? 8.901 14.721 16.536 1.00 17.86 ? ? ? ? ? ? 126 ASP A CA 1 126
+ATOM 993 C C . ASP A 1 126 ? 9.512 13.364 16.905 1.00 18.66 ? ? ? ? ? ? 126 ASP A C 1 126
+ATOM 994 O O . ASP A 1 126 ? 9.519 13.006 18.080 1.00 19.38 ? ? ? ? ? ? 126 ASP A O 1 126
+ATOM 995 C CB . ASP A 1 126 ? 8.835 14.982 15.023 1.00 18.40 ? ? ? ? ? ? 126 ASP A CB 1 126
+ATOM 996 C CG . ASP A 1 126 ? 7.786 16.032 14.660 1.00 22.34 ? ? ? ? ? ? 126 ASP A CG 1 126
+ATOM 997 O OD1 . ASP A 1 126 ? 6.800 16.198 15.422 1.00 23.23 ? ? ? ? ? ? 126 ASP A OD1 1 126
+ATOM 998 O OD2 . ASP A 1 126 ? 7.940 16.702 13.621 1.00 24.32 ? ? ? ? ? ? 126 ASP A OD2 1 126
+ATOM 999 N N . ASP A 1 127 ? 10.064 12.629 15.945 1.00 20.19 ? ? ? ? ? ? 127 ASP A N 1 127
+ATOM 1000 C CA . ASP A 1 127 ? 10.656 11.333 16.271 1.00 21.56 ? ? ? ? ? ? 127 ASP A CA 1 127
+ATOM 1001 C C . ASP A 1 127 ? 12.175 11.279 16.416 1.00 18.85 ? ? ? ? ? ? 127 ASP A C 1 127
+ATOM 1002 O O . ASP A 1 127 ? 12.732 10.219 16.657 1.00 20.67 ? ? ? ? ? ? 127 ASP A O 1 127
+ATOM 1003 C CB . ASP A 1 127 ? 10.178 10.263 15.303 1.00 26.47 ? ? ? ? ? ? 127 ASP A CB 1 127
+ATOM 1004 C CG . ASP A 1 127 ? 9.043 9.450 15.880 1.00 33.21 ? ? ? ? ? ? 127 ASP A CG 1 127
+ATOM 1005 O OD1 . ASP A 1 127 ? 7.892 9.959 15.934 1.00 36.08 ? ? ? ? ? ? 127 ASP A OD1 1 127
+ATOM 1006 O OD2 . ASP A 1 127 ? 9.318 8.308 16.318 1.00 38.35 ? ? ? ? ? ? 127 ASP A OD2 1 127
+ATOM 1007 N N . VAL A 1 128 ? 12.836 12.418 16.281 1.00 15.22 ? ? ? ? ? ? 128 VAL A N 1 128
+ATOM 1008 C CA . VAL A 1 128 ? 14.286 12.486 16.407 1.00 12.83 ? ? ? ? ? ? 128 VAL A CA 1 128
+ATOM 1009 C C . VAL A 1 128 ? 14.681 12.843 17.835 1.00 11.58 ? ? ? ? ? ? 128 VAL A C 1 128
+ATOM 1010 O O . VAL A 1 128 ? 14.176 13.811 18.408 1.00 9.74 ? ? ? ? ? ? 128 VAL A O 1 128
+ATOM 1011 C CB . VAL A 1 128 ? 14.864 13.503 15.423 1.00 12.79 ? ? ? ? ? ? 128 VAL A CB 1 128
+ATOM 1012 C CG1 . VAL A 1 128 ? 16.338 13.757 15.706 1.00 12.93 ? ? ? ? ? ? 128 VAL A CG1 1 128
+ATOM 1013 C CG2 . VAL A 1 128 ? 14.677 12.968 14.005 1.00 14.30 ? ? ? ? ? ? 128 VAL A CG2 1 128
+ATOM 1014 N N . VAL A 1 129 ? 15.586 12.051 18.397 1.00 9.29 ? ? ? ? ? ? 129 VAL A N 1 129
+ATOM 1015 C CA . VAL A 1 129 ? 16.054 12.257 19.761 1.00 7.95 ? ? ? ? ? ? 129 VAL A CA 1 129
+ATOM 1016 C C . VAL A 1 129 ? 17.558 12.546 19.842 1.00 7.49 ? ? ? ? ? ? 129 VAL A C 1 129
+ATOM 1017 O O . VAL A 1 129 ? 18.374 11.816 19.276 1.00 8.73 ? ? ? ? ? ? 129 VAL A O 1 129
+ATOM 1018 C CB . VAL A 1 129 ? 15.764 11.007 20.617 1.00 9.43 ? ? ? ? ? ? 129 VAL A CB 1 129
+ATOM 1019 C CG1 . VAL A 1 129 ? 16.153 11.253 22.076 1.00 9.09 ? ? ? ? ? ? 129 VAL A CG1 1 129
+ATOM 1020 C CG2 . VAL A 1 129 ? 14.293 10.610 20.495 1.00 9.45 ? ? ? ? ? ? 129 VAL A CG2 1 129
+ATOM 1021 N N . CYS A 1 130 ? 17.912 13.630 20.534 1.00 7.54 ? ? ? ? ? ? 130 CYS A N 1 130
+ATOM 1022 C CA . CYS A 1 130 ? 19.305 14.010 20.756 1.00 6.47 ? ? ? ? ? ? 130 CYS A CA 1 130
+ATOM 1023 C C . CYS A 1 130 ? 19.670 13.627 22.200 1.00 6.61 ? ? ? ? ? ? 130 CYS A C 1 130
+ATOM 1024 O O . CYS A 1 130 ? 18.955 13.992 23.135 1.00 7.53 ? ? ? ? ? ? 130 CYS A O 1 130
+ATOM 1025 C CB . CYS A 1 130 ? 19.485 15.517 20.544 1.00 6.05 ? ? ? ? ? ? 130 CYS A CB 1 130
+ATOM 1026 S SG . CYS A 1 130 ? 21.063 16.183 21.077 1.00 8.82 ? ? ? ? ? ? 130 CYS A SG 1 130
+ATOM 1027 N N . THR A 1 131 ? 20.786 12.925 22.372 1.00 6.58 ? ? ? ? ? ? 131 THR A N 1 131
+ATOM 1028 C CA . THR A 1 131 ? 21.241 12.462 23.693 1.00 5.93 ? ? ? ? ? ? 131 THR A CA 1 131
+ATOM 1029 C C . THR A 1 131 ? 22.569 13.102 24.054 1.00 6.18 ? ? ? ? ? ? 131 THR A C 1 131
+ATOM 1030 O O . THR A 1 131 ? 23.528 13.003 23.294 1.00 5.77 ? ? ? ? ? ? 131 THR A O 1 131
+ATOM 1031 C CB . THR A 1 131 ? 21.419 10.914 23.699 1.00 6.63 ? ? ? ? ? ? 131 THR A CB 1 131
+ATOM 1032 O OG1 . THR A 1 131 ? 20.199 10.299 23.289 1.00 7.60 ? ? ? ? ? ? 131 THR A OG1 1 131
+ATOM 1033 C CG2 . THR A 1 131 ? 21.763 10.399 25.091 1.00 7.76 ? ? ? ? ? ? 131 THR A CG2 1 131
+ATOM 1034 N N . ARG A 1 132 ? 22.624 13.780 25.202 1.00 6.29 ? ? ? ? ? ? 132 ARG A N 1 132
+ATOM 1035 C CA . ARG A 1 132 ? 23.853 14.429 25.660 1.00 7.67 ? ? ? ? ? ? 132 ARG A CA 1 132
+ATOM 1036 C C . ARG A 1 132 ? 24.108 13.960 27.093 1.00 7.19 ? ? ? ? ? ? 132 ARG A C 1 132
+ATOM 1037 O O . ARG A 1 132 ? 23.184 13.895 27.902 1.00 8.65 ? ? ? ? ? ? 132 ARG A O 1 132
+ATOM 1038 C CB . ARG A 1 132 ? 23.719 15.957 25.621 1.00 9.67 ? ? ? ? ? ? 132 ARG A CB 1 132
+ATOM 1039 C CG . ARG A 1 132 ? 22.945 16.470 24.429 1.00 15.02 ? ? ? ? ? ? 132 ARG A CG 1 132
+ATOM 1040 C CD . ARG A 1 132 ? 23.781 17.260 23.476 1.00 16.80 ? ? ? ? ? ? 132 ARG A CD 1 132
+ATOM 1041 N NE . ARG A 1 132 ? 24.140 18.580 23.984 1.00 12.48 ? ? ? ? ? ? 132 ARG A NE 1 132
+ATOM 1042 C CZ . ARG A 1 132 ? 25.030 19.377 23.395 1.00 12.93 ? ? ? ? ? ? 132 ARG A CZ 1 132
+ATOM 1043 N NH1 . ARG A 1 132 ? 25.641 19.005 22.279 1.00 13.84 ? ? ? ? ? ? 132 ARG A NH1 1 132
+ATOM 1044 N NH2 . ARG A 1 132 ? 25.398 20.506 23.973 1.00 11.57 ? ? ? ? ? ? 132 ARG A NH2 1 132
+ATOM 1045 N N . VAL A 1 133 ? 25.359 13.633 27.397 1.00 5.99 ? ? ? ? ? ? 133 VAL A N 1 133
+ATOM 1046 C CA . VAL A 1 133 ? 25.739 13.124 28.719 1.00 5.92 ? ? ? ? ? ? 133 VAL A CA 1 133
+ATOM 1047 C C . VAL A 1 133 ? 26.773 14.055 29.345 1.00 5.85 ? ? ? ? ? ? 133 VAL A C 1 133
+ATOM 1048 O O . VAL A 1 133 ? 27.713 14.492 28.681 1.00 5.50 ? ? ? ? ? ? 133 VAL A O 1 133
+ATOM 1049 C CB . VAL A 1 133 ? 26.333 11.698 28.608 1.00 6.37 ? ? ? ? ? ? 133 VAL A CB 1 133
+ATOM 1050 C CG1 . VAL A 1 133 ? 26.609 11.120 29.988 1.00 7.95 ? ? ? ? ? ? 133 VAL A CG1 1 133
+ATOM 1051 C CG2 . VAL A 1 133 ? 25.385 10.782 27.832 1.00 6.46 ? ? ? ? ? ? 133 VAL A CG2 1 133
+ATOM 1052 N N . TYR A 1 134 ? 26.619 14.337 30.635 1.00 5.35 ? ? ? ? ? ? 134 TYR A N 1 134
+ATOM 1053 C CA . TYR A 1 134 ? 27.538 15.228 31.322 1.00 4.57 ? ? ? ? ? ? 134 TYR A CA 1 134
+ATOM 1054 C C . TYR A 1 134 ? 28.014 14.611 32.617 1.00 5.30 ? ? ? ? ? ? 134 TYR A C 1 134
+ATOM 1055 O O . TYR A 1 134 ? 27.371 13.712 33.165 1.00 3.92 ? ? ? ? ? ? 134 TYR A O 1 134
+ATOM 1056 C CB . TYR A 1 134 ? 26.846 16.550 31.686 1.00 6.84 ? ? ? ? ? ? 134 TYR A CB 1 134
+ATOM 1057 C CG . TYR A 1 134 ? 26.118 17.251 30.574 1.00 8.89 ? ? ? ? ? ? 134 TYR A CG 1 134
+ATOM 1058 C CD1 . TYR A 1 134 ? 24.901 16.762 30.122 1.00 10.29 ? ? ? ? ? ? 134 TYR A CD1 1 134
+ATOM 1059 C CD2 . TYR A 1 134 ? 26.628 18.406 29.992 1.00 10.49 ? ? ? ? ? ? 134 TYR A CD2 1 134
+ATOM 1060 C CE1 . TYR A 1 134 ? 24.212 17.386 29.133 1.00 13.03 ? ? ? ? ? ? 134 TYR A CE1 1 134
+ATOM 1061 C CE2 . TYR A 1 134 ? 25.930 19.051 28.982 1.00 12.15 ? ? ? ? ? ? 134 TYR A CE2 1 134
+ATOM 1062 C CZ . TYR A 1 134 ? 24.723 18.517 28.567 1.00 12.80 ? ? ? ? ? ? 134 TYR A CZ 1 134
+ATOM 1063 O OH . TYR A 1 134 ? 23.991 19.082 27.567 1.00 18.07 ? ? ? ? ? ? 134 TYR A OH 1 134
+ATOM 1064 N N . VAL A 1 135 ? 29.113 15.158 33.119 1.00 6.63 ? ? ? ? ? ? 135 VAL A N 1 135
+ATOM 1065 C CA . VAL A 1 135 ? 29.697 14.762 34.394 1.00 8.42 ? ? ? ? ? ? 135 VAL A CA 1 135
+ATOM 1066 C C . VAL A 1 135 ? 30.100 16.086 35.064 1.00 9.05 ? ? ? ? ? ? 135 VAL A C 1 135
+ATOM 1067 O O . VAL A 1 135 ? 30.340 17.086 34.385 1.00 9.02 ? ? ? ? ? ? 135 VAL A O 1 135
+ATOM 1068 C CB . VAL A 1 135 ? 30.925 13.815 34.204 1.00 8.05 ? ? ? ? ? ? 135 VAL A CB 1 135
+ATOM 1069 C CG1 . VAL A 1 135 ? 32.109 14.556 33.596 1.00 9.27 ? ? ? ? ? ? 135 VAL A CG1 1 135
+ATOM 1070 C CG2 . VAL A 1 135 ? 31.304 13.151 35.533 1.00 10.37 ? ? ? ? ? ? 135 VAL A CG2 1 135
+ATOM 1071 N N . ARG A 1 136 ? 30.117 16.133 36.390 1.00 9.57 ? ? ? ? ? ? 136 ARG A N 1 136
+ATOM 1072 C CA . ARG A 1 136 ? 30.498 17.375 37.040 1.00 10.86 ? ? ? ? ? ? 136 ARG A CA 1 136
+ATOM 1073 C C . ARG A 1 136 ? 31.964 17.676 36.776 1.00 11.68 ? ? ? ? ? ? 136 ARG A C 1 136
+ATOM 1074 O O . ARG A 1 136 ? 32.782 16.765 36.686 1.00 11.35 ? ? ? ? ? ? 136 ARG A O 1 136
+ATOM 1075 C CB . ARG A 1 136 ? 30.221 17.319 38.536 1.00 11.99 ? ? ? ? ? ? 136 ARG A CB 1 136
+ATOM 1076 C CG . ARG A 1 136 ? 28.746 17.454 38.885 1.00 13.89 ? ? ? ? ? ? 136 ARG A CG 1 136
+ATOM 1077 C CD . ARG A 1 136 ? 28.576 17.533 40.382 1.00 15.85 ? ? ? ? ? ? 136 ARG A CD 1 136
+ATOM 1078 N NE . ARG A 1 136 ? 27.185 17.407 40.754 1.00 17.08 ? ? ? ? ? ? 136 ARG A NE 1 136
+ATOM 1079 C CZ . ARG A 1 136 ? 26.561 16.245 40.926 1.00 21.69 ? ? ? ? ? ? 136 ARG A CZ 1 136
+ATOM 1080 N NH1 . ARG A 1 136 ? 27.217 15.102 40.754 1.00 23.26 ? ? ? ? ? ? 136 ARG A NH1 1 136
+ATOM 1081 N NH2 . ARG A 1 136 ? 25.278 16.227 41.283 1.00 22.60 ? ? ? ? ? ? 136 ARG A NH2 1 136
+ATOM 1082 N N . GLU A 1 137 ? 32.282 18.963 36.663 1.00 15.12 ? ? ? ? ? ? 137 GLU A N 1 137
+ATOM 1083 C CA . GLU A 1 137 ? 33.641 19.430 36.400 1.00 18.00 ? ? ? ? ? ? 137 GLU A CA 1 137
+ATOM 1084 C C . GLU A 1 137 ? 34.615 19.038 37.493 1.00 18.96 ? ? ? ? ? ? 137 GLU A C 1 137
+ATOM 1085 O O . GLU A 1 137 ? 34.221 19.175 38.659 1.00 17.37 ? ? ? ? ? ? 137 GLU A O 1 137
+ATOM 1086 C CB . GLU A 1 137 ? 33.661 20.943 36.293 1.00 19.89 ? ? ? ? ? ? 137 GLU A CB 1 137
+ATOM 1087 C CG . GLU A 1 137 ? 33.092 21.492 35.035 1.00 28.03 ? ? ? ? ? ? 137 GLU A CG 1 137
+ATOM 1088 C CD . GLU A 1 137 ? 33.469 22.953 34.865 1.00 33.22 ? ? ? ? ? ? 137 GLU A CD 1 137
+ATOM 1089 O OE1 . GLU A 1 137 ? 34.630 23.217 34.473 1.00 37.31 ? ? ? ? ? ? 137 GLU A OE1 1 137
+ATOM 1090 O OE2 . GLU A 1 137 ? 32.636 23.836 35.164 1.00 36.38 ? ? ? ? ? ? 137 GLU A OE2 1 137
+ATOM 1091 O OXT . GLU A 1 137 ? 35.776 18.680 37.173 1.00 22.23 ? ? ? ? ? ? 137 GLU A OXT 1 137
+HETATM 1092 C C1 . REA B 2 . ? 21.972 29.831 16.739 1.00 15.25 ? ? ? ? ? ? 200 REA A C1 1 200
+HETATM 1093 C C2 . REA B 2 . ? 20.921 30.524 15.841 1.00 15.61 ? ? ? ? ? ? 200 REA A C2 1 200
+HETATM 1094 C C3 . REA B 2 . ? 20.245 29.635 14.848 1.00 16.19 ? ? ? ? ? ? 200 REA A C3 1 200
+HETATM 1095 C C4 . REA B 2 . ? 19.555 28.479 15.488 1.00 14.59 ? ? ? ? ? ? 200 REA A C4 1 200
+HETATM 1096 C C5 . REA B 2 . ? 20.389 27.812 16.587 1.00 14.10 ? ? ? ? ? ? 200 REA A C5 1 200
+HETATM 1097 C C6 . REA B 2 . ? 21.425 28.446 17.218 1.00 14.42 ? ? ? ? ? ? 200 REA A C6 1 200
+HETATM 1098 C C7 . REA B 2 . ? 22.242 27.851 18.297 1.00 13.89 ? ? ? ? ? ? 200 REA A C7 1 200
+HETATM 1099 C C8 . REA B 2 . ? 21.868 26.977 19.240 1.00 11.86 ? ? ? ? ? ? 200 REA A C8 1 200
+HETATM 1100 C C9 . REA B 2 . ? 22.705 26.434 20.286 1.00 10.87 ? ? ? ? ? ? 200 REA A C9 1 200
+HETATM 1101 C C10 . REA B 2 . ? 22.159 25.536 21.131 1.00 9.19 ? ? ? ? ? ? 200 REA A C10 1 200
+HETATM 1102 C C11 . REA B 2 . ? 22.875 24.924 22.234 1.00 10.35 ? ? ? ? ? ? 200 REA A C11 1 200
+HETATM 1103 C C12 . REA B 2 . ? 22.237 24.026 22.990 1.00 10.53 ? ? ? ? ? ? 200 REA A C12 1 200
+HETATM 1104 C C13 . REA B 2 . ? 22.856 23.377 24.125 1.00 10.91 ? ? ? ? ? ? 200 REA A C13 1 200
+HETATM 1105 C C14 . REA B 2 . ? 22.135 22.473 24.834 1.00 11.88 ? ? ? ? ? ? 200 REA A C14 1 200
+HETATM 1106 C C15 . REA B 2 . ? 22.563 21.710 26.016 1.00 14.86 ? ? ? ? ? ? 200 REA A C15 1 200
+HETATM 1107 C C16 . REA B 2 . ? 22.238 30.737 17.948 1.00 15.47 ? ? ? ? ? ? 200 REA A C16 1 200
+HETATM 1108 C C17 . REA B 2 . ? 23.292 29.620 15.948 1.00 13.42 ? ? ? ? ? ? 200 REA A C17 1 200
+HETATM 1109 C C18 . REA B 2 . ? 19.791 26.449 16.947 1.00 12.61 ? ? ? ? ? ? 200 REA A C18 1 200
+HETATM 1110 C C19 . REA B 2 . ? 24.181 26.841 20.385 1.00 10.08 ? ? ? ? ? ? 200 REA A C19 1 200
+HETATM 1111 C C20 . REA B 2 . ? 24.303 23.747 24.489 1.00 10.10 ? ? ? ? ? ? 200 REA A C20 1 200
+HETATM 1112 O O1 . REA B 2 . ? 23.640 21.075 25.978 1.00 13.29 ? ? ? ? ? ? 200 REA A O1 1 200
+HETATM 1113 O O2 . REA B 2 . ? 21.840 21.712 27.037 1.00 10.99 ? ? ? ? ? ? 200 REA A O2 1 200
+HETATM 1114 O O . HOH C 3 . ? 21.817 19.604 31.169 1.00 17.43 ? ? ? ? ? ? 300 HOH A O 1 300
+HETATM 1115 O O . HOH C 3 . ? 7.617 26.892 37.107 1.00 12.66 ? ? ? ? ? ? 301 HOH A O 1 301
+HETATM 1116 O O . HOH C 3 . ? 22.885 27.835 25.056 1.00 18.86 ? ? ? ? ? ? 302 HOH A O 1 302
+HETATM 1117 O O . HOH C 3 . ? 30.685 27.402 22.818 1.00 14.12 ? ? ? ? ? ? 303 HOH A O 1 303
+HETATM 1118 O O . HOH C 3 . ? 29.930 20.839 40.398 1.00 16.48 ? ? ? ? ? ? 304 HOH A O 1 304
+HETATM 1119 O O . HOH C 3 . ? 31.492 21.096 28.452 1.00 16.65 ? ? ? ? ? ? 305 HOH A O 1 305
+HETATM 1120 O O . HOH C 3 . ? 19.459 26.601 30.320 1.00 9.81 ? ? ? ? ? ? 306 HOH A O 1 306
+HETATM 1121 O O . HOH C 3 . ? 19.116 26.759 22.930 1.00 22.33 ? ? ? ? ? ? 307 HOH A O 1 307
+HETATM 1122 O O . HOH C 3 . ? 16.356 22.299 28.453 1.00 35.46 ? ? ? ? ? ? 308 HOH A O 1 308
+HETATM 1123 O O . HOH C 3 . ? 21.823 21.939 29.734 1.00 13.95 ? ? ? ? ? ? 309 HOH A O 1 309
+HETATM 1124 O O . HOH C 3 . ? 13.206 22.267 22.102 1.00 20.07 ? ? ? ? ? ? 310 HOH A O 1 310
+HETATM 1125 O O . HOH C 3 . ? 30.300 22.803 12.740 1.00 24.70 ? ? ? ? ? ? 311 HOH A O 1 311
+HETATM 1126 O O . HOH C 3 . ? 7.344 23.059 35.600 1.00 8.82 ? ? ? ? ? ? 312 HOH A O 1 312
+HETATM 1127 O O . HOH C 3 . ? 6.876 22.668 20.375 1.00 29.74 ? ? ? ? ? ? 313 HOH A O 1 313
+HETATM 1128 O O . HOH C 3 . ? 17.917 24.800 29.159 1.00 23.69 ? ? ? ? ? ? 314 HOH A O 1 314
+HETATM 1129 O O . HOH C 3 . ? 37.101 16.714 38.714 1.00 19.84 ? ? ? ? ? ? 315 HOH A O 1 315
+HETATM 1130 O O . HOH C 3 . ? 28.721 7.425 30.043 1.00 14.94 ? ? ? ? ? ? 316 HOH A O 1 316
+HETATM 1131 O O . HOH C 3 . ? 13.212 14.450 25.193 1.00 18.03 ? ? ? ? ? ? 317 HOH A O 1 317
+HETATM 1132 O O . HOH C 3 . ? 6.094 9.777 39.151 1.00 13.98 ? ? ? ? ? ? 318 HOH A O 1 318
+HETATM 1133 O O . HOH C 3 . ? 19.296 10.379 13.144 1.00 27.20 ? ? ? ? ? ? 319 HOH A O 1 319
+HETATM 1134 O O . HOH C 3 . ? 25.337 10.931 16.577 1.00 18.41 ? ? ? ? ? ? 320 HOH A O 1 320
+HETATM 1135 O O . HOH C 3 . ? 25.244 34.269 18.193 1.00 9.65 ? ? ? ? ? ? 321 HOH A O 1 321
+HETATM 1136 O O . HOH C 3 . ? 23.567 10.727 14.429 1.00 11.13 ? ? ? ? ? ? 322 HOH A O 1 322
+HETATM 1137 O O . HOH C 3 . ? 17.151 12.178 30.238 1.00 11.53 ? ? ? ? ? ? 323 HOH A O 1 323
+HETATM 1138 O O . HOH C 3 . ? 27.768 11.967 42.077 1.00 23.33 ? ? ? ? ? ? 324 HOH A O 1 324
+HETATM 1139 O O . HOH C 3 . ? 30.270 12.554 21.386 1.00 25.05 ? ? ? ? ? ? 325 HOH A O 1 325
+HETATM 1140 O O . HOH C 3 . ? 25.662 15.488 18.515 1.00 10.80 ? ? ? ? ? ? 326 HOH A O 1 326
+HETATM 1141 O O . HOH C 3 . ? 4.514 21.426 18.685 1.00 45.94 ? ? ? ? ? ? 327 HOH A O 1 327
+HETATM 1142 O O . HOH C 3 . ? 8.081 23.201 17.690 1.00 30.16 ? ? ? ? ? ? 328 HOH A O 1 328
+HETATM 1143 O O . HOH C 3 . ? 13.242 29.389 14.924 1.00 39.93 ? ? ? ? ? ? 329 HOH A O 1 329
+HETATM 1144 O O . HOH C 3 . ? 10.514 18.772 10.176 1.00 33.65 ? ? ? ? ? ? 330 HOH A O 1 330
+HETATM 1145 O O . HOH C 3 . ? 10.555 13.666 26.313 1.00 32.55 ? ? ? ? ? ? 331 HOH A O 1 331
+HETATM 1146 O O . HOH C 3 . ? 5.189 16.418 31.375 1.00 35.78 ? ? ? ? ? ? 332 HOH A O 1 332
+HETATM 1147 O O . HOH C 3 . ? 0.738 25.633 36.349 1.00 29.00 ? ? ? ? ? ? 333 HOH A O 1 333
+HETATM 1148 O O . HOH C 3 . ? 2.976 28.966 37.321 1.00 40.14 ? ? ? ? ? ? 334 HOH A O 1 334
+HETATM 1149 O O . HOH C 3 . ? 6.424 28.750 38.849 1.00 32.17 ? ? ? ? ? ? 335 HOH A O 1 335
+HETATM 1150 O O . HOH C 3 . ? 12.503 30.488 31.704 1.00 41.11 ? ? ? ? ? ? 336 HOH A O 1 336
+HETATM 1151 O O . HOH C 3 . ? 14.979 30.157 27.559 1.00 23.78 ? ? ? ? ? ? 337 HOH A O 1 337
+HETATM 1152 O O . HOH C 3 . ? 17.312 32.981 28.812 1.00 20.84 ? ? ? ? ? ? 338 HOH A O 1 338
+HETATM 1153 O O . HOH C 3 . ? 29.473 25.946 34.693 1.00 29.05 ? ? ? ? ? ? 339 HOH A O 1 339
+HETATM 1154 O O . HOH C 3 . ? 30.328 23.817 33.494 1.00 24.17 ? ? ? ? ? ? 340 HOH A O 1 340
+HETATM 1155 O O . HOH C 3 . ? 31.158 28.144 26.433 1.00 42.66 ? ? ? ? ? ? 341 HOH A O 1 341
+HETATM 1156 O O . HOH C 3 . ? 30.276 28.397 16.400 1.00 21.90 ? ? ? ? ? ? 342 HOH A O 1 342
+HETATM 1157 O O . HOH C 3 . ? 19.533 23.600 26.857 1.00 21.12 ? ? ? ? ? ? 343 HOH A O 1 343
+HETATM 1158 O O . HOH C 3 . ? 17.892 24.675 24.549 1.00 48.11 ? ? ? ? ? ? 344 HOH A O 1 344
+HETATM 1159 O O . HOH C 3 . ? 14.211 24.152 25.435 1.00 21.09 ? ? ? ? ? ? 345 HOH A O 1 345
+HETATM 1160 O O . HOH C 3 . ? 15.223 27.626 27.056 1.00 27.16 ? ? ? ? ? ? 346 HOH A O 1 346
+HETATM 1161 O O . HOH C 3 . ? 3.502 22.911 43.083 1.00 30.15 ? ? ? ? ? ? 347 HOH A O 1 347
+HETATM 1162 O O . HOH C 3 . ? 20.610 7.668 40.212 1.00 49.06 ? ? ? ? ? ? 348 HOH A O 1 348
+HETATM 1163 O O . HOH C 3 . ? 24.813 2.899 36.403 1.00 48.98 ? ? ? ? ? ? 349 HOH A O 1 349
+HETATM 1164 O O . HOH C 3 . ? 29.900 5.163 26.918 1.00 23.60 ? ? ? ? ? ? 350 HOH A O 1 350
+HETATM 1165 O O . HOH C 3 . ? 14.333 5.466 42.757 1.00 22.90 ? ? ? ? ? ? 351 HOH A O 1 351
+HETATM 1166 O O . HOH C 3 . ? 8.914 5.771 35.515 1.00 35.92 ? ? ? ? ? ? 352 HOH A O 1 352
+HETATM 1167 O O . HOH C 3 . ? 14.519 28.906 40.193 1.00 28.73 ? ? ? ? ? ? 353 HOH A O 1 353
+HETATM 1168 O O . HOH C 3 . ? 17.573 20.203 47.080 1.00 37.63 ? ? ? ? ? ? 354 HOH A O 1 354
+HETATM 1169 O O . HOH C 3 . ? 13.324 32.251 34.152 1.00 47.79 ? ? ? ? ? ? 355 HOH A O 1 355
+HETATM 1170 O O . HOH C 3 . ? 12.491 24.840 7.594 1.00 39.45 ? ? ? ? ? ? 356 HOH A O 1 356
+HETATM 1171 O O . HOH C 3 . ? 25.066 15.777 15.214 1.00 27.39 ? ? ? ? ? ? 357 HOH A O 1 357
+HETATM 1172 O O . HOH C 3 . ? 27.138 17.638 17.834 1.00 45.12 ? ? ? ? ? ? 358 HOH A O 1 358
+HETATM 1173 O O . HOH C 3 . ? 27.611 19.792 19.503 1.00 24.45 ? ? ? ? ? ? 359 HOH A O 1 359
+HETATM 1174 O O . HOH C 3 . ? 11.358 8.880 19.119 1.00 24.31 ? ? ? ? ? ? 360 HOH A O 1 360
+HETATM 1175 O O . HOH C 3 . ? 16.252 27.169 24.557 1.00 25.40 ? ? ? ? ? ? 361 HOH A O 1 361
+HETATM 1176 O O . HOH C 3 . ? 22.049 27.870 4.565 1.00 25.37 ? ? ? ? ? ? 362 HOH A O 1 362
+HETATM 1177 O O . HOH C 3 . ? 11.533 6.689 34.501 1.00 29.92 ? ? ? ? ? ? 363 HOH A O 1 363
+HETATM 1178 O O . HOH C 3 . ? 13.269 4.551 36.338 1.00 45.75 ? ? ? ? ? ? 364 HOH A O 1 364
+HETATM 1179 O O . HOH C 3 . ? 23.149 9.493 41.173 1.00 30.10 ? ? ? ? ? ? 365 HOH A O 1 365
+HETATM 1180 O O . HOH C 3 . ? 21.090 12.171 43.973 1.00 27.97 ? ? ? ? ? ? 366 HOH A O 1 366
+HETATM 1181 O O . HOH C 3 . ? 11.884 13.399 42.560 1.00 23.28 ? ? ? ? ? ? 367 HOH A O 1 367
+HETATM 1182 O O . HOH C 3 . ? 29.542 17.520 20.025 1.00 38.32 ? ? ? ? ? ? 368 HOH A O 1 368
+HETATM 1183 O O . HOH C 3 . ? 31.058 17.427 22.538 1.00 37.85 ? ? ? ? ? ? 369 HOH A O 1 369
+HETATM 1184 O O . HOH C 3 . ? 31.928 9.444 23.294 1.00 46.07 ? ? ? ? ? ? 370 HOH A O 1 370
+HETATM 1185 O O . HOH C 3 . ? 25.699 10.933 9.557 1.00 44.12 ? ? ? ? ? ? 371 HOH A O 1 371
+HETATM 1186 O O . HOH C 3 . ? 26.533 13.428 16.334 1.00 45.21 ? ? ? ? ? ? 372 HOH A O 1 372
+HETATM 1187 O O . HOH C 3 . ? 27.078 16.850 13.245 1.00 39.52 ? ? ? ? ? ? 373 HOH A O 1 373
+HETATM 1188 O O . HOH C 3 . ? 20.596 32.070 6.807 1.00 36.38 ? ? ? ? ? ? 374 HOH A O 1 374
+HETATM 1189 O O . HOH C 3 . ? 17.126 28.421 9.515 1.00 23.81 ? ? ? ? ? ? 375 HOH A O 1 375
+HETATM 1190 O O . HOH C 3 . ? 16.626 32.383 11.231 1.00 20.11 ? ? ? ? ? ? 376 HOH A O 1 376
+HETATM 1191 O O . HOH C 3 . ? 6.046 30.510 19.639 1.00 29.02 ? ? ? ? ? ? 377 HOH A O 1 377
+HETATM 1192 O O . HOH C 3 . ? 9.543 16.072 11.145 1.00 50.91 ? ? ? ? ? ? 378 HOH A O 1 378
+HETATM 1193 O O . HOH C 3 . ? 8.174 14.289 20.240 1.00 54.21 ? ? ? ? ? ? 379 HOH A O 1 379
+HETATM 1194 O O . HOH C 3 . ? 11.561 10.834 22.873 1.00 43.23 ? ? ? ? ? ? 380 HOH A O 1 380
+HETATM 1195 O O . HOH C 3 . ? 5.486 15.385 24.922 1.00 50.19 ? ? ? ? ? ? 381 HOH A O 1 381
+HETATM 1196 O O . HOH C 3 . ? 6.038 21.424 43.276 1.00 46.64 ? ? ? ? ? ? 382 HOH A O 1 382
+HETATM 1197 O O . HOH C 3 . ? 34.144 19.165 27.284 1.00 41.41 ? ? ? ? ? ? 383 HOH A O 1 383
+HETATM 1198 O O . HOH C 3 . ? 16.916 27.142 42.621 1.00 29.32 ? ? ? ? ? ? 384 HOH A O 1 384
+HETATM 1199 O O . HOH C 3 . ? 25.509 24.918 41.520 1.00 32.12 ? ? ? ? ? ? 385 HOH A O 1 385
+HETATM 1200 O O . HOH C 3 . ? 31.446 7.504 31.389 1.00 28.93 ? ? ? ? ? ? 386 HOH A O 1 386
+HETATM 1201 O O . HOH C 3 . ? 18.212 20.893 5.892 1.00 29.90 ? ? ? ? ? ? 387 HOH A O 1 387
+HETATM 1202 O O . HOH C 3 . ? 15.148 27.608 7.685 1.00 30.91 ? ? ? ? ? ? 388 HOH A O 1 388
+HETATM 1203 O O . HOH C 3 . ? 2.656 23.148 20.117 1.00 35.98 ? ? ? ? ? ? 389 HOH A O 1 389
+HETATM 1204 O O . HOH C 3 . ? 3.100 22.690 28.640 1.00 31.31 ? ? ? ? ? ? 390 HOH A O 1 390
+HETATM 1205 O O . HOH C 3 . ? 13.699 19.720 21.819 1.00 26.56 ? ? ? ? ? ? 391 HOH A O 1 391
+HETATM 1206 O O . HOH C 3 . ? 26.833 28.283 32.272 1.00 31.48 ? ? ? ? ? ? 392 HOH A O 1 392
+HETATM 1207 O O . HOH C 3 . ? 20.458 26.214 25.811 1.00 24.39 ? ? ? ? ? ? 393 HOH A O 1 393
+HETATM 1208 O O . HOH C 3 . ? 32.304 27.731 18.152 1.00 41.66 ? ? ? ? ? ? 394 HOH A O 1 394
+HETATM 1209 O O . HOH C 3 . ? 24.283 13.868 42.687 1.00 35.59 ? ? ? ? ? ? 395 HOH A O 1 395
+HETATM 1210 O O . HOH C 3 . ? 11.833 12.657 45.160 1.00 38.30 ? ? ? ? ? ? 396 HOH A O 1 396
+HETATM 1211 O O . HOH C 3 . ? 1.988 27.992 43.589 1.00 33.97 ? ? ? ? ? ? 397 HOH A O 1 397
+HETATM 1212 O O . HOH C 3 . ? 32.913 22.982 40.176 1.00 39.26 ? ? ? ? ? ? 398 HOH A O 1 398
+HETATM 1213 O O . HOH C 3 . ? 32.435 20.043 40.169 1.00 33.87 ? ? ? ? ? ? 399 HOH A O 1 399
+#
+loop_
+_pdbx_poly_seq_scheme.asym_id
+_pdbx_poly_seq_scheme.entity_id
+_pdbx_poly_seq_scheme.seq_id
+_pdbx_poly_seq_scheme.mon_id
+_pdbx_poly_seq_scheme.ndb_seq_num
+_pdbx_poly_seq_scheme.pdb_seq_num
+_pdbx_poly_seq_scheme.auth_seq_num
+_pdbx_poly_seq_scheme.pdb_mon_id
+_pdbx_poly_seq_scheme.auth_mon_id
+_pdbx_poly_seq_scheme.pdb_strand_id
+_pdbx_poly_seq_scheme.pdb_ins_code
+_pdbx_poly_seq_scheme.hetero
+A 1 1 PRO 1 1 1 PRO PRO A . n
+A 1 2 ASN 2 2 2 ASN ASN A . n
+A 1 3 PHE 3 3 3 PHE PHE A . n
+A 1 4 SER 4 4 4 SER SER A . n
+A 1 5 GLY 5 5 5 GLY GLY A . n
+A 1 6 ASN 6 6 6 ASN ASN A . n
+A 1 7 TRP 7 7 7 TRP TRP A . n
+A 1 8 LYS 8 8 8 LYS LYS A . n
+A 1 9 ILE 9 9 9 ILE ILE A . n
+A 1 10 ILE 10 10 10 ILE ILE A . n
+A 1 11 ARG 11 11 11 ARG ARG A . n
+A 1 12 SER 12 12 12 SER SER A . n
+A 1 13 GLU 13 13 13 GLU GLU A . n
+A 1 14 ASN 14 14 14 ASN ASN A . n
+A 1 15 PHE 15 15 15 PHE PHE A . n
+A 1 16 GLU 16 16 16 GLU GLU A . n
+A 1 17 GLU 17 17 17 GLU GLU A . n
+A 1 18 LEU 18 18 18 LEU LEU A . n
+A 1 19 LEU 19 19 19 LEU LEU A . n
+A 1 20 LYS 20 20 20 LYS LYS A . n
+A 1 21 VAL 21 21 21 VAL VAL A . n
+A 1 22 LEU 22 22 22 LEU LEU A . n
+A 1 23 GLY 23 23 23 GLY GLY A . n
+A 1 24 VAL 24 24 24 VAL VAL A . n
+A 1 25 ASN 25 25 25 ASN ASN A . n
+A 1 26 VAL 26 26 26 VAL VAL A . n
+A 1 27 MET 27 27 27 MET MET A . n
+A 1 28 LEU 28 28 28 LEU LEU A . n
+A 1 29 ARG 29 29 29 ARG ARG A . n
+A 1 30 LYS 30 30 30 LYS LYS A . n
+A 1 31 ILE 31 31 31 ILE ILE A . n
+A 1 32 ALA 32 32 32 ALA ALA A . n
+A 1 33 VAL 33 33 33 VAL VAL A . n
+A 1 34 ALA 34 34 34 ALA ALA A . n
+A 1 35 ALA 35 35 35 ALA ALA A . n
+A 1 36 ALA 36 36 36 ALA ALA A . n
+A 1 37 SER 37 37 37 SER SER A . n
+A 1 38 LYS 38 38 38 LYS LYS A . n
+A 1 39 PRO 39 39 39 PRO PRO A . n
+A 1 40 ALA 40 40 40 ALA ALA A . n
+A 1 41 VAL 41 41 41 VAL VAL A . n
+A 1 42 GLU 42 42 42 GLU GLU A . n
+A 1 43 ILE 43 43 43 ILE ILE A . n
+A 1 44 LYS 44 44 44 LYS LYS A . n
+A 1 45 GLN 45 45 45 GLN GLN A . n
+A 1 46 GLU 46 46 46 GLU GLU A . n
+A 1 47 GLY 47 47 47 GLY GLY A . n
+A 1 48 ASP 48 48 48 ASP ASP A . n
+A 1 49 THR 49 49 49 THR THR A . n
+A 1 50 PHE 50 50 50 PHE PHE A . n
+A 1 51 TYR 51 51 51 TYR TYR A . n
+A 1 52 ILE 52 52 52 ILE ILE A . n
+A 1 53 LYS 53 53 53 LYS LYS A . n
+A 1 54 THR 54 54 54 THR THR A . n
+A 1 55 SER 55 55 55 SER SER A . n
+A 1 56 THR 56 56 56 THR THR A . n
+A 1 57 THR 57 57 57 THR THR A . n
+A 1 58 VAL 58 58 58 VAL VAL A . n
+A 1 59 ARG 59 59 59 ARG ARG A . n
+A 1 60 THR 60 60 60 THR THR A . n
+A 1 61 THR 61 61 61 THR THR A . n
+A 1 62 GLU 62 62 62 GLU GLU A . n
+A 1 63 ILE 63 63 63 ILE ILE A . n
+A 1 64 ASN 64 64 64 ASN ASN A . n
+A 1 65 PHE 65 65 65 PHE PHE A . n
+A 1 66 LYS 66 66 66 LYS LYS A . n
+A 1 67 VAL 67 67 67 VAL VAL A . n
+A 1 68 GLY 68 68 68 GLY GLY A . n
+A 1 69 GLU 69 69 69 GLU GLU A . n
+A 1 70 GLU 70 70 70 GLU GLU A . n
+A 1 71 PHE 71 71 71 PHE PHE A . n
+A 1 72 GLU 72 72 72 GLU GLU A . n
+A 1 73 GLU 73 73 73 GLU GLU A . n
+A 1 74 GLN 74 74 74 GLN GLN A . n
+A 1 75 THR 75 75 75 THR THR A . n
+A 1 76 VAL 76 76 76 VAL VAL A . n
+A 1 77 ASP 77 77 77 ASP ASP A . n
+A 1 78 GLY 78 78 78 GLY GLY A . n
+A 1 79 ARG 79 79 79 ARG ARG A . n
+A 1 80 PRO 80 80 80 PRO PRO A . n
+A 1 81 CYS 81 81 81 CYS CYS A . n
+A 1 82 LYS 82 82 82 LYS LYS A . n
+A 1 83 SER 83 83 83 SER SER A . n
+A 1 84 LEU 84 84 84 LEU LEU A . n
+A 1 85 VAL 85 85 85 VAL VAL A . n
+A 1 86 LYS 86 86 86 LYS LYS A . n
+A 1 87 TRP 87 87 87 TRP TRP A . n
+A 1 88 GLU 88 88 88 GLU GLU A . n
+A 1 89 SER 89 89 89 SER SER A . n
+A 1 90 GLU 90 90 90 GLU GLU A . n
+A 1 91 ASN 91 91 91 ASN ASN A . n
+A 1 92 LYS 92 92 92 LYS LYS A . n
+A 1 93 MET 93 93 93 MET MET A . n
+A 1 94 VAL 94 94 94 VAL VAL A . n
+A 1 95 CYS 95 95 95 CYS CYS A . n
+A 1 96 GLU 96 96 96 GLU GLU A . n
+A 1 97 GLN 97 97 97 GLN GLN A . n
+A 1 98 LYS 98 98 98 LYS LYS A . n
+A 1 99 LEU 99 99 99 LEU LEU A . n
+A 1 100 LEU 100 100 100 LEU LEU A . n
+A 1 101 LYS 101 101 101 LYS LYS A . n
+A 1 102 GLY 102 102 102 GLY GLY A . n
+A 1 103 GLU 103 103 103 GLU GLU A . n
+A 1 104 GLY 104 104 104 GLY GLY A . n
+A 1 105 PRO 105 105 105 PRO PRO A . n
+A 1 106 LYS 106 106 106 LYS LYS A . n
+A 1 107 THR 107 107 107 THR THR A . n
+A 1 108 SER 108 108 108 SER SER A . n
+A 1 109 TRP 109 109 109 TRP TRP A . n
+A 1 110 THR 110 110 110 THR THR A . n
+A 1 111 ARG 111 111 111 ARG ARG A . n
+A 1 112 GLU 112 112 112 GLU GLU A . n
+A 1 113 LEU 113 113 113 LEU LEU A . n
+A 1 114 THR 114 114 114 THR THR A . n
+A 1 115 ASN 115 115 115 ASN ASN A . n
+A 1 116 ASP 116 116 116 ASP ASP A . n
+A 1 117 GLY 117 117 117 GLY GLY A . n
+A 1 118 GLU 118 118 118 GLU GLU A . n
+A 1 119 LEU 119 119 119 LEU LEU A . n
+A 1 120 ILE 120 120 120 ILE ILE A . n
+A 1 121 LEU 121 121 121 LEU LEU A . n
+A 1 122 THR 122 122 122 THR THR A . n
+A 1 123 MET 123 123 123 MET MET A . n
+A 1 124 THR 124 124 124 THR THR A . n
+A 1 125 ALA 125 125 125 ALA ALA A . n
+A 1 126 ASP 126 126 126 ASP ASP A . n
+A 1 127 ASP 127 127 127 ASP ASP A . n
+A 1 128 VAL 128 128 128 VAL VAL A . n
+A 1 129 VAL 129 129 129 VAL VAL A . n
+A 1 130 CYS 130 130 130 CYS CYS A . n
+A 1 131 THR 131 131 131 THR THR A . n
+A 1 132 ARG 132 132 132 ARG ARG A . n
+A 1 133 VAL 133 133 133 VAL VAL A . n
+A 1 134 TYR 134 134 134 TYR TYR A . n
+A 1 135 VAL 135 135 135 VAL VAL A . n
+A 1 136 ARG 136 136 136 ARG ARG A . n
+A 1 137 GLU 137 137 137 GLU GLU A . n
+#
+loop_
+_software.name
+_software.classification
+_software.version
+_software.citation_id
+_software.pdbx_ordinal
+X-PLOR "model building" . ? 1
+X-PLOR refinement . ? 2
+#
+_pdbx_struct_assembly.id 1
+_pdbx_struct_assembly.details author_defined_assembly
+_pdbx_struct_assembly.method_details ?
+_pdbx_struct_assembly.oligomeric_details monomeric
+_pdbx_struct_assembly.oligomeric_count 1
+#
+_pdbx_struct_assembly_gen.assembly_id 1
+_pdbx_struct_assembly_gen.oper_expression 1
+_pdbx_struct_assembly_gen.asym_id_list A,B,C
+#
+_pdbx_struct_oper_list.id 1
+_pdbx_struct_oper_list.type "identity operation"
+_pdbx_struct_oper_list.name 1_555
+_pdbx_struct_oper_list.symmetry_operation x,y,z
+_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
+_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
+_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
+_pdbx_struct_oper_list.vector[1] 0.0000000000
+_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
+_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
+_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
+_pdbx_struct_oper_list.vector[2] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
+_pdbx_struct_oper_list.vector[3] 0.0000000000
+#
+loop_
+_pdbx_nonpoly_scheme.asym_id
+_pdbx_nonpoly_scheme.entity_id
+_pdbx_nonpoly_scheme.mon_id
+_pdbx_nonpoly_scheme.ndb_seq_num
+_pdbx_nonpoly_scheme.pdb_seq_num
+_pdbx_nonpoly_scheme.auth_seq_num
+_pdbx_nonpoly_scheme.pdb_mon_id
+_pdbx_nonpoly_scheme.auth_mon_id
+_pdbx_nonpoly_scheme.pdb_strand_id
+_pdbx_nonpoly_scheme.pdb_ins_code
+B 2 REA 1 200 200 REA REA A .
+C 3 HOH 1 300 300 HOH HOH A .
+C 3 HOH 2 301 301 HOH HOH A .
+C 3 HOH 3 302 302 HOH HOH A .
+C 3 HOH 4 303 303 HOH HOH A .
+C 3 HOH 5 304 304 HOH HOH A .
+C 3 HOH 6 305 305 HOH HOH A .
+C 3 HOH 7 306 306 HOH HOH A .
+C 3 HOH 8 307 307 HOH HOH A .
+C 3 HOH 9 308 308 HOH HOH A .
+C 3 HOH 10 309 309 HOH HOH A .
+C 3 HOH 11 310 310 HOH HOH A .
+C 3 HOH 12 311 311 HOH HOH A .
+C 3 HOH 13 312 312 HOH HOH A .
+C 3 HOH 14 313 313 HOH HOH A .
+C 3 HOH 15 314 314 HOH HOH A .
+C 3 HOH 16 315 315 HOH HOH A .
+C 3 HOH 17 316 316 HOH HOH A .
+C 3 HOH 18 317 317 HOH HOH A .
+C 3 HOH 19 318 318 HOH HOH A .
+C 3 HOH 20 319 319 HOH HOH A .
+C 3 HOH 21 320 320 HOH HOH A .
+C 3 HOH 22 321 321 HOH HOH A .
+C 3 HOH 23 322 322 HOH HOH A .
+C 3 HOH 24 323 323 HOH HOH A .
+C 3 HOH 25 324 324 HOH HOH A .
+C 3 HOH 26 325 325 HOH HOH A .
+C 3 HOH 27 326 326 HOH HOH A .
+C 3 HOH 28 327 327 HOH HOH A .
+C 3 HOH 29 328 328 HOH HOH A .
+C 3 HOH 30 329 329 HOH HOH A .
+C 3 HOH 31 330 330 HOH HOH A .
+C 3 HOH 32 331 331 HOH HOH A .
+C 3 HOH 33 332 332 HOH HOH A .
+C 3 HOH 34 333 333 HOH HOH A .
+C 3 HOH 35 334 334 HOH HOH A .
+C 3 HOH 36 335 335 HOH HOH A .
+C 3 HOH 37 336 336 HOH HOH A .
+C 3 HOH 38 337 337 HOH HOH A .
+C 3 HOH 39 338 338 HOH HOH A .
+C 3 HOH 40 339 339 HOH HOH A .
+C 3 HOH 41 340 340 HOH HOH A .
+C 3 HOH 42 341 341 HOH HOH A .
+C 3 HOH 43 342 342 HOH HOH A .
+C 3 HOH 44 343 343 HOH HOH A .
+C 3 HOH 45 344 344 HOH HOH A .
+C 3 HOH 46 345 345 HOH HOH A .
+C 3 HOH 47 346 346 HOH HOH A .
+C 3 HOH 48 347 347 HOH HOH A .
+C 3 HOH 49 348 348 HOH HOH A .
+C 3 HOH 50 349 349 HOH HOH A .
+C 3 HOH 51 350 350 HOH HOH A .
+C 3 HOH 52 351 351 HOH HOH A .
+C 3 HOH 53 352 352 HOH HOH A .
+C 3 HOH 54 353 353 HOH HOH A .
+C 3 HOH 55 354 354 HOH HOH A .
+C 3 HOH 56 355 355 HOH HOH A .
+C 3 HOH 57 356 356 HOH HOH A .
+C 3 HOH 58 357 357 HOH HOH A .
+C 3 HOH 59 358 358 HOH HOH A .
+C 3 HOH 60 359 359 HOH HOH A .
+C 3 HOH 61 360 360 HOH HOH A .
+C 3 HOH 62 361 361 HOH HOH A .
+C 3 HOH 63 362 362 HOH HOH A .
+C 3 HOH 64 363 363 HOH HOH A .
+C 3 HOH 65 364 364 HOH HOH A .
+C 3 HOH 66 365 365 HOH HOH A .
+C 3 HOH 67 366 366 HOH HOH A .
+C 3 HOH 68 367 367 HOH HOH A .
+C 3 HOH 69 368 368 HOH HOH A .
+C 3 HOH 70 369 369 HOH HOH A .
+C 3 HOH 71 370 370 HOH HOH A .
+C 3 HOH 72 371 371 HOH HOH A .
+C 3 HOH 73 372 372 HOH HOH A .
+C 3 HOH 74 373 373 HOH HOH A .
+C 3 HOH 75 374 374 HOH HOH A .
+C 3 HOH 76 375 375 HOH HOH A .
+C 3 HOH 77 376 376 HOH HOH A .
+C 3 HOH 78 377 377 HOH HOH A .
+C 3 HOH 79 378 378 HOH HOH A .
+C 3 HOH 80 379 379 HOH HOH A .
+C 3 HOH 81 380 380 HOH HOH A .
+C 3 HOH 82 381 381 HOH HOH A .
+C 3 HOH 83 382 382 HOH HOH A .
+C 3 HOH 84 383 383 HOH HOH A .
+C 3 HOH 85 384 384 HOH HOH A .
+C 3 HOH 86 385 385 HOH HOH A .
+C 3 HOH 87 386 386 HOH HOH A .
+C 3 HOH 88 387 387 HOH HOH A .
+C 3 HOH 89 388 388 HOH HOH A .
+C 3 HOH 90 389 389 HOH HOH A .
+C 3 HOH 91 390 390 HOH HOH A .
+C 3 HOH 92 391 391 HOH HOH A .
+C 3 HOH 93 392 392 HOH HOH A .
+C 3 HOH 94 393 393 HOH HOH A .
+C 3 HOH 95 394 394 HOH HOH A .
+C 3 HOH 96 395 395 HOH HOH A .
+C 3 HOH 97 396 396 HOH HOH A .
+C 3 HOH 98 397 397 HOH HOH A .
+C 3 HOH 99 398 398 HOH HOH A .
+C 3 HOH 100 399 399 HOH HOH A .
+#
+loop_
+_pdbx_validate_torsion.id
+_pdbx_validate_torsion.PDB_model_num
+_pdbx_validate_torsion.auth_comp_id
+_pdbx_validate_torsion.auth_asym_id
+_pdbx_validate_torsion.auth_seq_id
+_pdbx_validate_torsion.PDB_ins_code
+_pdbx_validate_torsion.phi
+_pdbx_validate_torsion.psi
+1 1 GLU A 73 ? -144.94 -154.28
+2 1 ASP A 126 ? 55.69 -115.96
+#
+loop_
+_pdbx_entity_nonpoly.entity_id
+_pdbx_entity_nonpoly.name
+_pdbx_entity_nonpoly.comp_id
+2 "RETINOIC ACID" REA
+3 water HOH
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+PRO N 1 N N CA SING
+PRO N 2 N N CD SING
+PRO N 3 N N H SING
+PRO N 4 N CA C SING
+PRO N 5 N CA CB SING
+PRO N 6 N CA HA SING
+PRO N 7 N C O DOUB
+PRO N 8 N C OXT SING
+PRO N 9 N CB CG SING
+PRO N 10 N CB HB2 SING
+PRO N 11 N CB HB3 SING
+PRO N 12 N CG CD SING
+PRO N 13 N CG HG2 SING
+PRO N 14 N CG HG3 SING
+PRO N 15 N CD HD2 SING
+PRO N 16 N CD HD3 SING
+PRO N 17 N OXT HXT SING
+ASN N 1 N N CA SING
+ASN N 2 N N H SING
+ASN N 3 N N H2 SING
+ASN N 4 N CA C SING
+ASN N 5 N CA CB SING
+ASN N 6 N CA HA SING
+ASN N 7 N C O DOUB
+ASN N 8 N C OXT SING
+ASN N 9 N CB CG SING
+ASN N 10 N CB HB2 SING
+ASN N 11 N CB HB3 SING
+ASN N 12 N CG OD1 DOUB
+ASN N 13 N CG ND2 SING
+ASN N 14 N ND2 HD21 SING
+ASN N 15 N ND2 HD22 SING
+ASN N 16 N OXT HXT SING
+PHE N 1 N N CA SING
+PHE N 2 N N H SING
+PHE N 3 N N H2 SING
+PHE N 4 N CA C SING
+PHE N 5 N CA CB SING
+PHE N 6 N CA HA SING
+PHE N 7 N C O DOUB
+PHE N 8 N C OXT SING
+PHE N 9 N CB CG SING
+PHE N 10 N CB HB2 SING
+PHE N 11 N CB HB3 SING
+PHE N 12 Y CG CD1 DOUB
+PHE N 13 Y CG CD2 SING
+PHE N 14 Y CD1 CE1 SING
+PHE N 15 N CD1 HD1 SING
+PHE N 16 Y CD2 CE2 DOUB
+PHE N 17 N CD2 HD2 SING
+PHE N 18 Y CE1 CZ DOUB
+PHE N 19 N CE1 HE1 SING
+PHE N 20 Y CE2 CZ SING
+PHE N 21 N CE2 HE2 SING
+PHE N 22 N CZ HZ SING
+PHE N 23 N OXT HXT SING
+SER N 1 N N CA SING
+SER N 2 N N H SING
+SER N 3 N N H2 SING
+SER N 4 N CA C SING
+SER N 5 N CA CB SING
+SER N 6 N CA HA SING
+SER N 7 N C O DOUB
+SER N 8 N C OXT SING
+SER N 9 N CB OG SING
+SER N 10 N CB HB2 SING
+SER N 11 N CB HB3 SING
+SER N 12 N OG HG SING
+SER N 13 N OXT HXT SING
+GLY N 1 N N CA SING
+GLY N 2 N N H SING
+GLY N 3 N N H2 SING
+GLY N 4 N CA C SING
+GLY N 5 N CA HA2 SING
+GLY N 6 N CA HA3 SING
+GLY N 7 N C O DOUB
+GLY N 8 N C OXT SING
+GLY N 9 N OXT HXT SING
+TRP N 1 N N CA SING
+TRP N 2 N N H SING
+TRP N 3 N N H2 SING
+TRP N 4 N CA C SING
+TRP N 5 N CA CB SING
+TRP N 6 N CA HA SING
+TRP N 7 N C O DOUB
+TRP N 8 N C OXT SING
+TRP N 9 N CB CG SING
+TRP N 10 N CB HB2 SING
+TRP N 11 N CB HB3 SING
+TRP N 12 Y CG CD1 DOUB
+TRP N 13 Y CG CD2 SING
+TRP N 14 Y CD1 NE1 SING
+TRP N 15 N CD1 HD1 SING
+TRP N 16 Y CD2 CE2 DOUB
+TRP N 17 Y CD2 CE3 SING
+TRP N 18 Y NE1 CE2 SING
+TRP N 19 N NE1 HE1 SING
+TRP N 20 Y CE2 CZ2 SING
+TRP N 21 Y CE3 CZ3 DOUB
+TRP N 22 N CE3 HE3 SING
+TRP N 23 Y CZ2 CH2 DOUB
+TRP N 24 N CZ2 HZ2 SING
+TRP N 25 Y CZ3 CH2 SING
+TRP N 26 N CZ3 HZ3 SING
+TRP N 27 N CH2 HH2 SING
+TRP N 28 N OXT HXT SING
+LYS N 1 N N CA SING
+LYS N 2 N N H SING
+LYS N 3 N N H2 SING
+LYS N 4 N CA C SING
+LYS N 5 N CA CB SING
+LYS N 6 N CA HA SING
+LYS N 7 N C O DOUB
+LYS N 8 N C OXT SING
+LYS N 9 N CB CG SING
+LYS N 10 N CB HB2 SING
+LYS N 11 N CB HB3 SING
+LYS N 12 N CG CD SING
+LYS N 13 N CG HG2 SING
+LYS N 14 N CG HG3 SING
+LYS N 15 N CD CE SING
+LYS N 16 N CD HD2 SING
+LYS N 17 N CD HD3 SING
+LYS N 18 N CE NZ SING
+LYS N 19 N CE HE2 SING
+LYS N 20 N CE HE3 SING
+LYS N 21 N NZ HZ1 SING
+LYS N 22 N NZ HZ2 SING
+LYS N 23 N NZ HZ3 SING
+LYS N 24 N OXT HXT SING
+ILE N 1 N N CA SING
+ILE N 2 N N H SING
+ILE N 3 N N H2 SING
+ILE N 4 N CA C SING
+ILE N 5 N CA CB SING
+ILE N 6 N CA HA SING
+ILE N 7 N C O DOUB
+ILE N 8 N C OXT SING
+ILE N 9 N CB CG1 SING
+ILE N 10 N CB CG2 SING
+ILE N 11 N CB HB SING
+ILE N 12 N CG1 CD1 SING
+ILE N 13 N CG1 HG12 SING
+ILE N 14 N CG1 HG13 SING
+ILE N 15 N CG2 HG21 SING
+ILE N 16 N CG2 HG22 SING
+ILE N 17 N CG2 HG23 SING
+ILE N 18 N CD1 HD11 SING
+ILE N 19 N CD1 HD12 SING
+ILE N 20 N CD1 HD13 SING
+ILE N 21 N OXT HXT SING
+ARG N 1 N N CA SING
+ARG N 2 N N H SING
+ARG N 3 N N H2 SING
+ARG N 4 N CA C SING
+ARG N 5 N CA CB SING
+ARG N 6 N CA HA SING
+ARG N 7 N C O DOUB
+ARG N 8 N C OXT SING
+ARG N 9 N CB CG SING
+ARG N 10 N CB HB2 SING
+ARG N 11 N CB HB3 SING
+ARG N 12 N CG CD SING
+ARG N 13 N CG HG2 SING
+ARG N 14 N CG HG3 SING
+ARG N 15 N CD NE SING
+ARG N 16 N CD HD2 SING
+ARG N 17 N CD HD3 SING
+ARG N 18 N NE CZ SING
+ARG N 19 N NE HE SING
+ARG N 20 N CZ NH1 SING
+ARG N 21 N CZ NH2 DOUB
+ARG N 22 N NH1 HH11 SING
+ARG N 23 N NH1 HH12 SING
+ARG N 24 N NH2 HH21 SING
+ARG N 25 N NH2 HH22 SING
+ARG N 26 N OXT HXT SING
+GLU N 1 N N CA SING
+GLU N 2 N N H SING
+GLU N 3 N N H2 SING
+GLU N 4 N CA C SING
+GLU N 5 N CA CB SING
+GLU N 6 N CA HA SING
+GLU N 7 N C O DOUB
+GLU N 8 N C OXT SING
+GLU N 9 N CB CG SING
+GLU N 10 N CB HB2 SING
+GLU N 11 N CB HB3 SING
+GLU N 12 N CG CD SING
+GLU N 13 N CG HG2 SING
+GLU N 14 N CG HG3 SING
+GLU N 15 N CD OE1 DOUB
+GLU N 16 N CD OE2 SING
+GLU N 17 N OE2 HE2 SING
+GLU N 18 N OXT HXT SING
+LEU N 1 N N CA SING
+LEU N 2 N N H SING
+LEU N 3 N N H2 SING
+LEU N 4 N CA C SING
+LEU N 5 N CA CB SING
+LEU N 6 N CA HA SING
+LEU N 7 N C O DOUB
+LEU N 8 N C OXT SING
+LEU N 9 N CB CG SING
+LEU N 10 N CB HB2 SING
+LEU N 11 N CB HB3 SING
+LEU N 12 N CG CD1 SING
+LEU N 13 N CG CD2 SING
+LEU N 14 N CG HG SING
+LEU N 15 N CD1 HD11 SING
+LEU N 16 N CD1 HD12 SING
+LEU N 17 N CD1 HD13 SING
+LEU N 18 N CD2 HD21 SING
+LEU N 19 N CD2 HD22 SING
+LEU N 20 N CD2 HD23 SING
+LEU N 21 N OXT HXT SING
+VAL N 1 N N CA SING
+VAL N 2 N N H SING
+VAL N 3 N N H2 SING
+VAL N 4 N CA C SING
+VAL N 5 N CA CB SING
+VAL N 6 N CA HA SING
+VAL N 7 N C O DOUB
+VAL N 8 N C OXT SING
+VAL N 9 N CB CG1 SING
+VAL N 10 N CB CG2 SING
+VAL N 11 N CB HB SING
+VAL N 12 N CG1 HG11 SING
+VAL N 13 N CG1 HG12 SING
+VAL N 14 N CG1 HG13 SING
+VAL N 15 N CG2 HG21 SING
+VAL N 16 N CG2 HG22 SING
+VAL N 17 N CG2 HG23 SING
+VAL N 18 N OXT HXT SING
+MET N 1 N N CA SING
+MET N 2 N N H SING
+MET N 3 N N H2 SING
+MET N 4 N CA C SING
+MET N 5 N CA CB SING
+MET N 6 N CA HA SING
+MET N 7 N C O DOUB
+MET N 8 N C OXT SING
+MET N 9 N CB CG SING
+MET N 10 N CB HB2 SING
+MET N 11 N CB HB3 SING
+MET N 12 N CG SD SING
+MET N 13 N CG HG2 SING
+MET N 14 N CG HG3 SING
+MET N 15 N SD CE SING
+MET N 16 N CE HE1 SING
+MET N 17 N CE HE2 SING
+MET N 18 N CE HE3 SING
+MET N 19 N OXT HXT SING
+ALA N 1 N N CA SING
+ALA N 2 N N H SING
+ALA N 3 N N H2 SING
+ALA N 4 N CA C SING
+ALA N 5 N CA CB SING
+ALA N 6 N CA HA SING
+ALA N 7 N C O DOUB
+ALA N 8 N C OXT SING
+ALA N 9 N CB HB1 SING
+ALA N 10 N CB HB2 SING
+ALA N 11 N CB HB3 SING
+ALA N 12 N OXT HXT SING
+GLN N 1 N N CA SING
+GLN N 2 N N H SING
+GLN N 3 N N H2 SING
+GLN N 4 N CA C SING
+GLN N 5 N CA CB SING
+GLN N 6 N CA HA SING
+GLN N 7 N C O DOUB
+GLN N 8 N C OXT SING
+GLN N 9 N CB CG SING
+GLN N 10 N CB HB2 SING
+GLN N 11 N CB HB3 SING
+GLN N 12 N CG CD SING
+GLN N 13 N CG HG2 SING
+GLN N 14 N CG HG3 SING
+GLN N 15 N CD OE1 DOUB
+GLN N 16 N CD NE2 SING
+GLN N 17 N NE2 HE21 SING
+GLN N 18 N NE2 HE22 SING
+GLN N 19 N OXT HXT SING
+ASP N 1 N N CA SING
+ASP N 2 N N H SING
+ASP N 3 N N H2 SING
+ASP N 4 N CA C SING
+ASP N 5 N CA CB SING
+ASP N 6 N CA HA SING
+ASP N 7 N C O DOUB
+ASP N 8 N C OXT SING
+ASP N 9 N CB CG SING
+ASP N 10 N CB HB2 SING
+ASP N 11 N CB HB3 SING
+ASP N 12 N CG OD1 DOUB
+ASP N 13 N CG OD2 SING
+ASP N 14 N OD2 HD2 SING
+ASP N 15 N OXT HXT SING
+THR N 1 N N CA SING
+THR N 2 N N H SING
+THR N 3 N N H2 SING
+THR N 4 N CA C SING
+THR N 5 N CA CB SING
+THR N 6 N CA HA SING
+THR N 7 N C O DOUB
+THR N 8 N C OXT SING
+THR N 9 N CB OG1 SING
+THR N 10 N CB CG2 SING
+THR N 11 N CB HB SING
+THR N 12 N OG1 HG1 SING
+THR N 13 N CG2 HG21 SING
+THR N 14 N CG2 HG22 SING
+THR N 15 N CG2 HG23 SING
+THR N 16 N OXT HXT SING
+TYR N 1 N N CA SING
+TYR N 2 N N H SING
+TYR N 3 N N H2 SING
+TYR N 4 N CA C SING
+TYR N 5 N CA CB SING
+TYR N 6 N CA HA SING
+TYR N 7 N C O DOUB
+TYR N 8 N C OXT SING
+TYR N 9 N CB CG SING
+TYR N 10 N CB HB2 SING
+TYR N 11 N CB HB3 SING
+TYR N 12 Y CG CD1 DOUB
+TYR N 13 Y CG CD2 SING
+TYR N 14 Y CD1 CE1 SING
+TYR N 15 N CD1 HD1 SING
+TYR N 16 Y CD2 CE2 DOUB
+TYR N 17 N CD2 HD2 SING
+TYR N 18 Y CE1 CZ DOUB
+TYR N 19 N CE1 HE1 SING
+TYR N 20 Y CE2 CZ SING
+TYR N 21 N CE2 HE2 SING
+TYR N 22 N CZ OH SING
+TYR N 23 N OH HH SING
+TYR N 24 N OXT HXT SING
+CYS N 1 N N CA SING
+CYS N 2 N N H SING
+CYS N 3 N N H2 SING
+CYS N 4 N CA C SING
+CYS N 5 N CA CB SING
+CYS N 6 N CA HA SING
+CYS N 7 N C O DOUB
+CYS N 8 N C OXT SING
+CYS N 9 N CB SG SING
+CYS N 10 N CB HB2 SING
+CYS N 11 N CB HB3 SING
+CYS N 12 N SG HG SING
+CYS N 13 N OXT HXT SING
+REA N 1 N C1 C2 SING
+REA N 2 N C1 C6 SING
+REA N 3 N C1 C16 SING
+REA N 4 N C1 C17 SING
+REA N 5 N C2 C3 SING
+REA N 6 N C2 H21 SING
+REA N 7 N C2 H22 SING
+REA N 8 N C3 C4 SING
+REA N 9 N C3 H31 SING
+REA N 10 N C3 H32 SING
+REA N 11 N C4 C5 SING
+REA N 12 N C4 H41 SING
+REA N 13 N C4 H42 SING
+REA N 14 N C5 C6 DOUB
+REA N 15 N C5 C18 SING
+REA N 16 N C6 C7 SING
+REA E 17 N C7 C8 DOUB
+REA N 18 N C7 H7 SING
+REA N 19 N C8 C9 SING
+REA N 20 N C8 H8 SING
+REA E 21 N C9 C10 DOUB
+REA N 22 N C9 C19 SING
+REA N 23 N C10 C11 SING
+REA N 24 N C10 H10 SING
+REA E 25 N C11 C12 DOUB
+REA N 26 N C11 H11 SING
+REA N 27 N C12 C13 SING
+REA N 28 N C12 H12 SING
+REA E 29 N C13 C14 DOUB
+REA N 30 N C13 C20 SING
+REA N 31 N C14 C15 SING
+REA N 32 N C14 H14 SING
+REA N 33 N C15 O1 DOUB
+REA N 34 N C15 O2 SING
+REA N 35 N C16 H161 SING
+REA N 36 N C16 H162 SING
+REA N 37 N C16 H163 SING
+REA N 38 N C17 H171 SING
+REA N 39 N C17 H172 SING
+REA N 40 N C17 H173 SING
+REA N 41 N C18 H181 SING
+REA N 42 N C18 H182 SING
+REA N 43 N C18 H183 SING
+REA N 44 N C19 H191 SING
+REA N 45 N C19 H192 SING
+REA N 46 N C19 H193 SING
+REA N 47 N C20 H201 SING
+REA N 48 N C20 H202 SING
+REA N 49 N C20 H203 SING
+REA N 50 N O2 HO2 SING
+HOH N 1 N O H1 SING
+HOH N 2 N O H2 SING
+#
diff --git a/package.json b/package.json
index ddb398263..af1b837d7 100644
--- a/package.json
+++ b/package.json
@@ -12,7 +12,8 @@
"bundle": "./node_modules/.bin/rollup -c",
"test": "./node_modules/.bin/jest",
"dist": "./node_modules/.bin/uglifyjs build/js/molio.dev.js -cm > dist/molio.js && cp build/js/molio.esm.js dist/molio.esm.js",
- "script": "./node_modules/.bin/rollup build/js/src/script.js -e fs -f cjs -o build/js/script.js"
+ "script": "./node_modules/.bin/rollup build/js/src/script.js -e fs -f cjs -o build/js/script.js",
+ "runscript": "npm run script && node build\\js\\script.js"
},
"jest": {
"moduleFileExtensions": [
diff --git a/src/reader/cif/binary-field.ts b/src/reader/cif/binary-field.ts
new file mode 100644
index 000000000..0ffdd02fc
--- /dev/null
+++ b/src/reader/cif/binary-field.ts
@@ -0,0 +1 @@
+// TODO
\ No newline at end of file
diff --git a/src/reader/cif/binary-parser.ts b/src/reader/cif/binary-parser.ts
new file mode 100644
index 000000000..0ffdd02fc
--- /dev/null
+++ b/src/reader/cif/binary-parser.ts
@@ -0,0 +1 @@
+// TODO
\ No newline at end of file
diff --git a/src/reader/cif/data.ts b/src/reader/cif/data-model.ts
similarity index 71%
rename from src/reader/cif/data.ts
rename to src/reader/cif/data-model.ts
index 6d85c6a83..43282aad4 100644
--- a/src/reader/cif/data.ts
+++ b/src/reader/cif/data-model.ts
@@ -4,6 +4,8 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
+import * as Column from '../common/column'
+
export interface File {
readonly name?: string,
readonly blocks: ReadonlyArray<Block>
@@ -14,11 +16,11 @@ export function File(blocks: ArrayLike<Block>, name?: string): File {
}
export interface Block {
- readonly header?: string,
+ readonly header: string,
readonly categories: { readonly [name: string]: Category }
}
-export function Block(categories: { readonly [name: string]: Category }, header?: string): Block {
+export function Block(categories: { readonly [name: string]: Category }, header: string): Block {
return { header, categories };
}
@@ -41,8 +43,6 @@ export const enum ValuePresence {
Unknown = 2
}
-export type FieldArray = string[] | number[] | Float32Array | Float64Array | Int8Array | Int16Array | Int32Array | Uint8Array | Uint16Array | Uint32Array
-
/**
* Implementation note:
* Always implement this as a "plain" object so that the functions are "closures"
@@ -51,8 +51,9 @@ export type FieldArray = string[] | number[] | Float32Array | Float64Array | Int
*/
export interface Field {
readonly isDefined: boolean,
+ readonly rowCount: number,
- str(row: number): string | null,
+ str(row: number): string,
int(row: number): number,
float(row: number): number,
@@ -61,7 +62,7 @@ export interface Field {
areValuesEqual(rowA: number, rowB: number): boolean,
stringEquals(row: number, value: string | null): boolean,
- toStringArray(startRow: number, endRowExclusive: number, ctor: (size: number) => FieldArray): ReadonlyArray<string>,
- toIntArray(startRow: number, endRowExclusive: number, ctor: (size: number) => FieldArray): ReadonlyArray<number>,
- toFloatArray(startRow: number, endRowExclusive: number, ctor: (size: number) => FieldArray): ReadonlyArray<number>
+ toStringArray(ctor?: (size: number) => Column.ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<string>,
+ toIntArray(ctor?: (size: number) => Column.ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<number>,
+ toFloatArray(ctor?: (size: number) => Column.ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<number>
}
\ No newline at end of file
diff --git a/src/reader/cif/schema.ts b/src/reader/cif/schema.ts
index 9db6cb797..2826c9b88 100644
--- a/src/reader/cif/schema.ts
+++ b/src/reader/cif/schema.ts
@@ -4,7 +4,8 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import * as Data from './data'
+import * as Data from './data-model'
+import * as Column from '../common/column'
/**
* A schema defines the shape of categories and fields.
@@ -57,12 +58,12 @@ export interface Field<T> {
areValuesEqual(rowA: number, rowB: number): boolean,
stringEquals(row: number, value: string | null): boolean,
/** Converts the selected row range to an array. ctor might or might not be called depedning on the source data format. */
- toArray(startRow: number, endRowExclusive: number, ctor: (size: number) => Data.FieldArray): ReadonlyArray<T> | undefined
+ toArray(ctor?: (size: number) => Column.ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<T> | undefined
}
export namespace Field {
- export interface Schema<T> { type: T, ctor: (field: Data.Field) => Field<T>, undefinedField: Data.Field, alias?: string };
- export interface Spec { undefinedField?: Data.Field, alias?: string }
+ export interface Schema<T> { type: T, ctor: (field: Data.Field) => Field<T>, undefinedField: (c: number) => Data.Field, alias?: string };
+ export interface Spec { undefinedField?: (c: number) => Data.Field, alias?: string }
export function str(spec?: Spec) { return createSchema(spec, Str); }
export function int(spec?: Spec) { return createSchema(spec, Int); }
@@ -76,28 +77,26 @@ export namespace Field {
function Int(field: Data.Field) { return create(field, field.int, field.toIntArray); }
function Float(field: Data.Field) { return create(field, field.float, field.toFloatArray); }
- const DefaultUndefined: Data.Field = {
- isDefined: false,
- str: row => null,
- int: row => 0,
- float: row => 0,
-
- presence: row => Data.ValuePresence.NotSpecified,
- areValuesEqual: (rowA, rowB) => true,
- stringEquals: (row, value) => value === null,
-
- toStringArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = null; }
- return ret;
- },
- toIntArray: (startRow, endRowExclusive, ctor) => new Uint8Array(endRowExclusive - startRow) as any,
- toFloatArray: (startRow, endRowExclusive, ctor) => new Float32Array(endRowExclusive - startRow) as any
- };
+ function defaultUndefined(rowCount: number): Data.Field {
+ return {
+ isDefined: false,
+ rowCount,
+ str: row => '',
+ int: row => 0,
+ float: row => 0,
+
+ presence: row => Data.ValuePresence.NotSpecified,
+ areValuesEqual: (rowA, rowB) => true,
+ stringEquals: (row, value) => value === null,
+
+ toStringArray: (ctor, s, e) => Column.createArray(rowCount, ctor, s, e).array,
+ toIntArray: (ctor, s, e) => Column.createArray(rowCount, ctor, s, e).array,
+ toFloatArray: (ctor, s, e) => Column.createArray(rowCount, ctor, s, e).array
+ };
+ }
function createSchema<T>(spec: Spec | undefined, ctor: (field: Data.Field) => Field<T>): Schema<T> {
- return { type: 0 as any, ctor, undefinedField: (spec && spec.undefinedField) || DefaultUndefined, alias: spec && spec.alias };
+ return { type: 0 as any, ctor, undefinedField: (spec && spec.undefinedField) || defaultUndefined, alias: spec && spec.alias };
}
}
@@ -122,7 +121,7 @@ class _Category implements Category<any> { // tslint:disable-line:class-name
Object.defineProperty(this, k, {
get: function() {
if (cache[k]) return cache[k];
- const field = _category.getField(s.alias || k) || s.undefinedField;
+ const field = _category.getField(s.alias || k) || s.undefinedField(_category.rowCount);
cache[k] = s.ctor(field);
return cache[k];
},
diff --git a/src/reader/cif/schema/ccd.ts b/src/reader/cif/schema/ccd.ts
new file mode 100644
index 000000000..e69de29bb
diff --git a/src/reader/cif/schema/density.ts b/src/reader/cif/schema/density.ts
new file mode 100644
index 000000000..e69de29bb
diff --git a/src/reader/cif/schema/mmcif.ts b/src/reader/cif/schema/mmcif.ts
new file mode 100644
index 000000000..e69de29bb
diff --git a/src/reader/cif/text-field.ts b/src/reader/cif/text-field.ts
new file mode 100644
index 000000000..c3d4d96b4
--- /dev/null
+++ b/src/reader/cif/text-field.ts
@@ -0,0 +1,84 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as Column from '../common/column'
+import * as Data from './data-model'
+import { parseInt as fastParseInt, parseFloat as fastParseFloat } from '../common/text/number-parser'
+import StringPool from '../../utils/short-string-pool'
+
+export default function CifTextField(data: string, tokens: ArrayLike<number>, rowCount: number): Data.Field {
+ const stringPool = StringPool.create();
+
+ const str: Data.Field['str'] = row => {
+ const ret = StringPool.get(stringPool, data.substring(tokens[2 * row], tokens[2 * row + 1]));
+ if (ret === '.' || ret === '?') return '';
+ return ret;
+ };
+
+ const int: Data.Field['int'] = row => {
+ return fastParseInt(data, tokens[2 * row], tokens[2 * row + 1]) || 0;
+ };
+
+ const float: Data.Field['float'] = row => {
+ return fastParseFloat(data, tokens[2 * row], tokens[2 * row + 1]) || 0;
+ };
+
+ const presence: Data.Field['presence'] = row => {
+ const s = tokens[2 * row];
+ if (tokens[2 * row + 1] - s !== 1) return Data.ValuePresence.Present;
+ const v = data.charCodeAt(s);
+ if (v === 46 /* . */) return Data.ValuePresence.NotSpecified;
+ if (v === 63 /* ? */) return Data.ValuePresence.Unknown;
+ return Data.ValuePresence.Present;
+ };
+
+ return {
+ isDefined: true,
+ rowCount,
+ str,
+ int,
+ float,
+ presence,
+ areValuesEqual: (rowA, rowB) => {
+ const aS = tokens[2 * rowA], bS = tokens[2 * rowB];
+ const len = tokens[2 * rowA + 1] - aS;
+ if (len !== tokens[2 * rowB + 1] - bS) return false;
+ for (let i = 0; i < len; i++) {
+ if (data.charCodeAt(i + aS) !== data.charCodeAt(i + bS)) {
+ return false;
+ }
+ }
+ return true;
+ },
+ stringEquals: (row, value) => {
+ const s = tokens[2 * row];
+ if (!value) return presence(row) !== Data.ValuePresence.Present;
+ const len = value.length;
+ if (len !== tokens[2 * row + 1] - s) return false;
+ for (let i = 0; i < len; i++) {
+ if (data.charCodeAt(i + s) !== value.charCodeAt(i)) return false;
+ }
+ return true;
+ },
+ toStringArray: (ctor, s, e) => {
+ const { array, start } = Column.createArray(rowCount, ctor, s, e);
+ return fillArrayValues(str, array, start);
+ },
+ toIntArray: (ctor, s, e) => {
+ const { array, start } = Column.createArray(rowCount, ctor, s, e);
+ return fillArrayValues(int, array, start);
+ },
+ toFloatArray: (ctor, s, e) => {
+ const { array, start } = Column.createArray(rowCount, ctor, s, e);
+ return fillArrayValues(float, array, start);
+ }
+ }
+}
+
+function fillArrayValues(value: (row: number) => any, target: any[], start: number) {
+ for (let i = 0, _e = target.length; i < _e; i++) target[i] = value(start + i);
+ return target;
+}
\ No newline at end of file
diff --git a/src/reader/cif/text-parser.ts b/src/reader/cif/text-parser.ts
new file mode 100644
index 000000000..7ea6a0d9b
--- /dev/null
+++ b/src/reader/cif/text-parser.ts
@@ -0,0 +1,594 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+/**
+ * mmCIF parser.
+ *
+ * Trying to be as close to the specification http://www.iucr.org/resources/cif/spec/version1.1/cifsyntax
+ *
+ * Differences I'm aware of:
+ * - Except keywords (data_, loop_, save_) everything is case sensitive.
+ * - The tokens . and ? are treated the same as the values '.' and '?'.
+ * - Ignores \ in the multiline values:
+ * ;abc\
+ * efg
+ * ;
+ * should have the value 'abcefg' but will have the value 'abc\\nefg' instead.
+ * Post processing of this is left to the consumer of the data.
+ * - Similarly, things like punctuation (\', ..) are left to be processed by the user if needed.
+ *
+ */
+
+import * as Data from './data-model'
+import Field from './text-field'
+import { Tokens } from '../common/text/tokenizer'
+import Result from '../result'
+
+/**
+ * Types of supported mmCIF tokens.
+ */
+const enum CifTokenType {
+ Data = 0,
+ Save = 1,
+ Loop = 2,
+ Value = 3,
+ ColumnName = 4,
+ Comment = 5,
+ End = 6
+}
+
+interface TokenizerState {
+ data: string;
+
+ position: number;
+ length: number;
+ isEscaped: boolean;
+
+ currentLineNumber: number;
+ currentTokenType: CifTokenType;
+ currentTokenStart: number;
+ currentTokenEnd: number;
+}
+
+/**
+ * Eat everything until a whitespace/newline occurs.
+ */
+function eatValue(state: TokenizerState) {
+ while (state.position < state.length) {
+ switch (state.data.charCodeAt(state.position)) {
+ case 9: // \t
+ case 10: // \n
+ case 13: // \r
+ case 32: // ' '
+ state.currentTokenEnd = state.position;
+ return;
+ default:
+ ++state.position;
+ break;
+ }
+ }
+ state.currentTokenEnd = state.position;
+}
+
+/**
+ * Eats an escaped values. Handles the "degenerate" cases as well.
+ *
+ * "Degenerate" cases:
+ * - 'xx'x' => xx'x
+ * - 'xxxNEWLINE => 'xxx
+ *
+ */
+function eatEscaped(state: TokenizerState, esc: number) {
+ let next: number, c: number;
+
+ ++state.position;
+ while (state.position < state.length) {
+ c = state.data.charCodeAt(state.position);
+
+ if (c === esc) {
+ next = state.data.charCodeAt(state.position + 1);
+ switch (next) {
+ case 9: // \t
+ case 10: // \n
+ case 13: // \r
+ case 32: // ' '
+ // get rid of the quotes.
+ state.currentTokenStart++;
+ state.currentTokenEnd = state.position;
+ state.isEscaped = true;
+ ++state.position;
+ return;
+ default:
+ if (next === void 0) { // = "end of stream"
+ // get rid of the quotes.
+ state.currentTokenStart++;
+ state.currentTokenEnd = state.position;
+ state.isEscaped = true;
+ ++state.position;
+ return;
+ }
+ ++state.position;
+ break;
+ }
+ } else {
+ // handle 'xxxNEWLINE => 'xxx
+ if (c === 10 || c === 13) {
+ state.currentTokenEnd = state.position;
+ return;
+ }
+ ++state.position;
+ }
+ }
+
+ state.currentTokenEnd = state.position;
+}
+
+/**
+ * Eats a multiline token of the form NL;....NL;
+ */
+function eatMultiline(state: TokenizerState) {
+ let prev = 59, pos = state.position + 1, c: number;
+ while (pos < state.length) {
+ c = state.data.charCodeAt(pos);
+ if (c === 59 && (prev === 10 || prev === 13)) { // ;, \n \r
+ state.position = pos + 1;
+ // get rid of the ;
+ state.currentTokenStart++;
+
+ // remove trailing newlines
+ pos--;
+ c = state.data.charCodeAt(pos);
+ while (c === 10 || c === 13) {
+ pos--;
+ c = state.data.charCodeAt(pos);
+ }
+ state.currentTokenEnd = pos + 1;
+
+ state.isEscaped = true;
+ return;
+ } else {
+ // handle line numbers
+ if (c === 13) { // \r
+ state.currentLineNumber++;
+ } else if (c === 10 && prev !== 13) { // \r\n
+ state.currentLineNumber++;
+ }
+
+ prev = c;
+ ++pos;
+ }
+ }
+
+ state.position = pos;
+ return prev;
+}
+
+/**
+ * Skips until \n or \r occurs -- therefore the newlines get handled by the "skipWhitespace" function.
+ */
+function skipCommentLine(state: TokenizerState) {
+ while (state.position < state.length) {
+ let c = state.data.charCodeAt(state.position);
+ if (c === 10 || c === 13) {
+ return;
+ }
+ ++state.position;
+ }
+}
+
+/**
+ * Skips all the whitespace - space, tab, newline, CR
+ * Handles incrementing line count.
+ */
+function skipWhitespace(state: TokenizerState): number {
+ let prev = 10;
+ while (state.position < state.length) {
+ let c = state.data.charCodeAt(state.position);
+ switch (c) {
+ case 9: // '\t'
+ case 32: // ' '
+ prev = c;
+ ++state.position;
+ break;
+ case 10: // \n
+ // handle \r\n
+ if (prev !== 13) {
+ ++state.currentLineNumber;
+ }
+ prev = c;
+ ++state.position;
+ break;
+ case 13: // \r
+ prev = c;
+ ++state.position;
+ ++state.currentLineNumber;
+ break;
+ default:
+ return prev;
+ }
+ }
+ return prev;
+}
+
+function isData(state: TokenizerState): boolean {
+ // here we already assume the 5th char is _ and that the length >= 5
+
+ // d/D
+ let c = state.data.charCodeAt(state.currentTokenStart);
+ if (c !== 68 && c !== 100) return false;
+ // a/A
+ c = state.data.charCodeAt(state.currentTokenStart + 1);
+ if (c !== 65 && c !== 97) return false;
+ // t/t
+ c = state.data.charCodeAt(state.currentTokenStart + 2);
+ if (c !== 84 && c !== 116) return false;
+ // a/A
+ c = state.data.charCodeAt(state.currentTokenStart + 3);
+ if (c !== 65 && c !== 97) return false;
+
+ return true;
+}
+
+function isSave(state: TokenizerState): boolean {
+ // here we already assume the 5th char is _ and that the length >= 5
+
+ // s/S
+ let c = state.data.charCodeAt(state.currentTokenStart);
+ if (c !== 83 && c !== 115) return false;
+ // a/A
+ c = state.data.charCodeAt(state.currentTokenStart + 1);
+ if (c !== 65 && c !== 97) return false;
+ // v/V
+ c = state.data.charCodeAt(state.currentTokenStart + 2);
+ if (c !== 86 && c !== 118) return false;
+ // e/E
+ c = state.data.charCodeAt(state.currentTokenStart + 3);
+ if (c !== 69 && c !== 101) return false;
+
+ return true;
+}
+
+function isLoop(state: TokenizerState): boolean {
+ // here we already assume the 5th char is _ and that the length >= 5
+
+ if (state.currentTokenEnd - state.currentTokenStart !== 5) return false;
+
+ // l/L
+ let c = state.data.charCodeAt(state.currentTokenStart);
+ if (c !== 76 && c !== 108) return false;
+ // o/O
+ c = state.data.charCodeAt(state.currentTokenStart + 1);
+ if (c !== 79 && c !== 111) return false;
+ // o/O
+ c = state.data.charCodeAt(state.currentTokenStart + 2);
+ if (c !== 79 && c !== 111) return false;
+ // p/P
+ c = state.data.charCodeAt(state.currentTokenStart + 3);
+ if (c !== 80 && c !== 112) return false;
+
+ return true;
+}
+
+/**
+ * Checks if the current token shares the namespace with string at <start,end).
+ */
+function isNamespace(state: TokenizerState, start: number, end: number): boolean {
+ let i: number,
+ nsLen = end - start,
+ offset = state.currentTokenStart - start,
+ tokenLen = state.currentTokenEnd - state.currentTokenStart;
+
+ if (tokenLen < nsLen) return false;
+
+ for (i = start; i < end; ++i) {
+ if (state.data.charCodeAt(i) !== state.data.charCodeAt(i + offset)) return false;
+ }
+
+ if (nsLen === tokenLen) return true;
+ if (state.data.charCodeAt(i + offset) === 46) { // .
+ return true;
+ }
+
+ return false;
+}
+
+/**
+ * Returns the index of '.' in the current token. If no '.' is present, returns currentTokenEnd.
+ */
+function getNamespaceEnd(state: TokenizerState): number {
+ let i: number;
+ for (i = state.currentTokenStart; i < state.currentTokenEnd; ++i) {
+ if (state.data.charCodeAt(i) === 46) return i;
+ }
+ return i;
+}
+
+/**
+ * Get the namespace string. endIndex is obtained by the getNamespaceEnd() function.
+ */
+function getNamespace(state: TokenizerState, endIndex: number) {
+ return state.data.substring(state.currentTokenStart, endIndex);
+}
+
+/**
+ * String representation of the current token.
+ */
+function getTokenString(state: TokenizerState) {
+ return state.data.substring(state.currentTokenStart, state.currentTokenEnd);
+}
+
+/**
+ * Move to the next token.
+ */
+function moveNextInternal(state: TokenizerState) {
+ let prev = skipWhitespace(state);
+
+ if (state.position >= state.length) {
+ state.currentTokenType = CifTokenType.End;
+ return;
+ }
+
+ state.currentTokenStart = state.position;
+ state.currentTokenEnd = state.position;
+ state.isEscaped = false;
+ let c = state.data.charCodeAt(state.position);
+ switch (c) {
+ case 35: // #, comment
+ skipCommentLine(state);
+ state.currentTokenType = CifTokenType.Comment;
+ break;
+ case 34: // ", escaped value
+ case 39: // ', escaped value
+ eatEscaped(state, c);
+ state.currentTokenType = CifTokenType.Value;
+ break;
+ case 59: // ;, possible multiline value
+ // multiline value must start at the beginning of the line.
+ if (prev === 10 || prev === 13) { // /n or /r
+ eatMultiline(state);
+ } else {
+ eatValue(state);
+ }
+ state.currentTokenType = CifTokenType.Value;
+ break;
+ default:
+ eatValue(state);
+ // escaped is always Value
+ if (state.isEscaped) {
+ state.currentTokenType = CifTokenType.Value;
+ // _ always means column name
+ } else if (state.data.charCodeAt(state.currentTokenStart) === 95) { // _
+ state.currentTokenType = CifTokenType.ColumnName;
+ // 5th char needs to be _ for data_ or loop_
+ } else if (state.currentTokenEnd - state.currentTokenStart >= 5 && state.data.charCodeAt(state.currentTokenStart + 4) === 95) {
+ if (isData(state)) state.currentTokenType = CifTokenType.Data;
+ else if (isSave(state)) state.currentTokenType = CifTokenType.Save;
+ else if (isLoop(state)) state.currentTokenType = CifTokenType.Loop;
+ else state.currentTokenType = CifTokenType.Value;
+ // all other tests failed, we are at Value token.
+ } else {
+ state.currentTokenType = CifTokenType.Value;
+ }
+ break;
+ }
+}
+
+/**
+ * Moves to the next non-comment token.
+ */
+function moveNext(state: TokenizerState) {
+ moveNextInternal(state);
+ while (state.currentTokenType === CifTokenType.Comment) moveNextInternal(state);
+}
+
+function createTokenizer(data: string): TokenizerState {
+ return {
+ data,
+ length: data.length,
+ position: 0,
+ currentTokenStart: 0,
+ currentTokenEnd: 0,
+ currentTokenType: CifTokenType.End,
+ currentLineNumber: 1,
+ isEscaped: false
+ };
+}
+
+/**
+ * Helper shape of the category result.
+ */
+interface CifCategoryResult {
+ hasError: boolean;
+ errorLine: number;
+ errorMessage: string;
+}
+
+/**
+ * Reads a category containing a single row.
+ */
+function handleSingle(tokenizer: TokenizerState, categories: { [name: string]: Data.Category }): CifCategoryResult {
+ const nsStart = tokenizer.currentTokenStart, nsEnd = getNamespaceEnd(tokenizer);
+ const name = getNamespace(tokenizer, nsEnd);
+ const fields = Object.create(null);
+
+ let readingNames = true;
+ while (readingNames) {
+ if (tokenizer.currentTokenType !== CifTokenType.ColumnName || !isNamespace(tokenizer, nsStart, nsEnd)) {
+ readingNames = false;
+ break;
+ }
+
+ const fieldName = getTokenString(tokenizer).substring(name.length + 1);
+ moveNext(tokenizer);
+ if (tokenizer.currentTokenType as any !== CifTokenType.Value) {
+ return {
+ hasError: true,
+ errorLine: tokenizer.currentLineNumber,
+ errorMessage: 'Expected value.'
+ }
+ }
+ fields[fieldName] = Field(tokenizer.data, [tokenizer.currentTokenStart, tokenizer.currentTokenEnd], 1);
+ moveNext(tokenizer);
+ }
+
+ categories[name] = Data.Category(1, fields);
+
+ return {
+ hasError: false,
+ errorLine: 0,
+ errorMessage: ''
+ };
+}
+
+/**
+ * Reads a loop.
+ */
+function handleLoop(tokenizer: TokenizerState, categories: { [name: string]: Data.Category }): CifCategoryResult {
+ const loopLine = tokenizer.currentLineNumber;
+
+ moveNext(tokenizer);
+ const name = getNamespace(tokenizer, getNamespaceEnd(tokenizer));
+ const fieldNames: string[] = [];
+
+ while (tokenizer.currentTokenType === CifTokenType.ColumnName) {
+ fieldNames[fieldNames.length] = getTokenString(tokenizer).substring(name.length + 1);
+ moveNext(tokenizer);
+ }
+
+ const rowCountEstimate = name === '_atom_site' ? (tokenizer.data.length / 100) | 0 : 32;
+ const tokens: Tokens[] = [];
+ const fieldCount = fieldNames.length;
+ for (let i = 0; i < fieldCount; i++) tokens[i] = Tokens.create(rowCountEstimate);
+
+ let tokenCount = 0;
+ while (tokenizer.currentTokenType === CifTokenType.Value) {
+ Tokens.add(tokens[(tokenCount++) % fieldCount], tokenizer.currentTokenStart, tokenizer.currentTokenEnd);
+ moveNext(tokenizer);
+ }
+
+ if (tokenCount % fieldCount !== 0) {
+ return {
+ hasError: true,
+ errorLine: tokenizer.currentLineNumber,
+ errorMessage: 'The number of values for loop starting at line ' + loopLine + ' is not a multiple of the number of columns.'
+ };
+ }
+
+ const rowCount = (tokenCount / fieldCount) | 0;
+ const fields = Object.create(null);
+ for (let i = 0; i < fieldCount; i++) {
+ fields[fieldNames[i]] = Field(tokenizer.data, tokens[i].indices, rowCount);
+ }
+
+ categories[name] = Data.Category(rowCount, fields);
+
+ return {
+ hasError: false,
+ errorLine: 0,
+ errorMessage: ''
+ };
+}
+
+/**
+ * Creates an error result.
+ */
+function error(line: number, message: string) {
+ return Result.error<Data.File>(message, line);
+}
+
+/**
+ * Creates a data result.
+ */
+function result(data: Data.File) {
+ return Result.success(data);
+}
+
+/**
+ * Parses an mmCIF file.
+ *
+ * @returns CifParserResult wrapper of the result.
+ */
+function parseInternal(data: string): Result<Data.File> {
+ const dataBlocks: Data.Block[] = [];
+ const tokenizer = createTokenizer(data);
+ let blockHeader: string = '';
+ let blockCategories = Object.create(null);
+
+ //saveFrame = new DataBlock(data, "empty"),
+ //inSaveFrame = false,
+ //blockSaveFrames: any;
+
+ moveNext(tokenizer);
+ while (tokenizer.currentTokenType !== CifTokenType.End) {
+ let token = tokenizer.currentTokenType;
+
+ // Data block
+ if (token === CifTokenType.Data) {
+ // if (inSaveFrame) {
+ // return error(tokenizer.currentLineNumber, "Unexpected data block inside a save frame.");
+ // }
+ if (Object.keys(blockCategories).length > 0) {
+ dataBlocks.push(Data.Block(blockCategories, blockHeader));
+ }
+ blockHeader = data.substring(tokenizer.currentTokenStart + 5, tokenizer.currentTokenEnd);
+ blockCategories = Object.create(null);
+ moveNext(tokenizer);
+ }
+ /* // Save frame
+ } else if (token === CifTokenType.Save) {
+ id = data.substring(tokenizer.currentTokenStart + 5, tokenizer.currentTokenEnd);
+
+ if (id.length === 0) {
+ if (saveFrame.categories.length > 0) {
+ blockSaveFrames = blockCategories.additionalData["saveFrames"];
+ if (!blockSaveFrames) {
+ blockSaveFrames = [];
+ blockCategories.additionalData["saveFrames"] = blockSaveFrames;
+ }
+ blockSaveFrames[blockSaveFrames.length] = saveFrame;
+ }
+ inSaveFrame = false;
+ } else {
+ if (inSaveFrame) {
+ return error(tokenizer.currentLineNumber, "Save frames cannot be nested.");
+ }
+ inSaveFrame = true;
+ saveFrame = new DataBlock(data, id);
+ }
+ moveNext(tokenizer);
+ // Loop
+ } */ else if (token === CifTokenType.Loop) {
+ const cat = handleLoop(tokenizer, /*inSaveFrame ? saveFrame : */ blockCategories);
+ if (cat.hasError) {
+ return error(cat.errorLine, cat.errorMessage);
+ }
+ // Single row
+ } else if (token === CifTokenType.ColumnName) {
+ const cat = handleSingle(tokenizer, /*inSaveFrame ? saveFrame :*/ blockCategories);
+ if (cat.hasError) {
+ return error(cat.errorLine, cat.errorMessage);
+ }
+ // Out of options
+ } else {
+ return error(tokenizer.currentLineNumber, 'Unexpected token. Expected data_, loop_, or data name.');
+ }
+ }
+
+ // Check if the latest save frame was closed.
+ // if (inSaveFrame) {
+ // return error(tokenizer.currentLineNumber, "Unfinished save frame (`" + saveFrame.header + "`).");
+ // }
+
+ if (Object.keys(blockCategories).length > 0) {
+ dataBlocks.push(Data.Block(blockCategories, blockHeader));
+ }
+
+ return result(Data.File(dataBlocks));
+}
+
+export default function parse(data: string) {
+ return parseInternal(data);
+}
\ No newline at end of file
diff --git a/src/reader/common/column.ts b/src/reader/common/column.ts
index 2d4f086f8..cce941251 100644
--- a/src/reader/common/column.ts
+++ b/src/reader/common/column.ts
@@ -15,7 +15,7 @@ export namespace ColumnType {
}
export interface Column<T> {
- readonly isColumnDefined: boolean,
+ readonly isDefined: boolean,
readonly rowCount: number,
value(row: number): T,
toArray(ctor?: (size: number) => ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<T>
@@ -24,7 +24,7 @@ export interface Column<T> {
export function UndefinedColumn<T extends ColumnType>(rowCount: number, type: T): Column<T['@type']> {
const value: Column<T['@type']>['value'] = type.kind === 'str' ? row => '' : row => 0;
return {
- isColumnDefined: false,
+ isDefined: false,
rowCount,
value,
toArray(ctor, s, e) {
diff --git a/src/reader/common/text/column/fixed.ts b/src/reader/common/text/column/fixed.ts
index 48a8db73b..768093d82 100644
--- a/src/reader/common/text/column/fixed.ts
+++ b/src/reader/common/text/column/fixed.ts
@@ -21,7 +21,7 @@ export default function FixedColumnProvider(info: FixedColumnInfo) {
}
}
-function getArrayValues(value: (row: number) => any, target: any[], start: number) {
+function fillArrayValues(value: (row: number) => any, target: any[], start: number) {
for (let i = 0, _e = target.length; i < _e; i++) target[i] = value(start + i);
return target;
}
@@ -32,29 +32,33 @@ export function FixedColumn<T extends ColumnType>(info: FixedColumnInfo, offset:
const pool = kind === 'pooled-str' ? StringPool.create() : void 0;
const value: Column<T['@type']>['value'] = kind === 'str' ? row => {
- let s = lines[2 * row] + offset, e = s + width, le = lines[2 * row + 1];
+ let s = lines[2 * row] + offset, le = lines[2 * row + 1];
if (s >= le) return '';
+ let e = s + width;
if (e > le) e = le;
return trimStr(data, s, e);
} : kind === 'pooled-str' ? row => {
- let s = lines[2 * row] + offset, e = s + width, le = lines[2 * row + 1];
+ let s = lines[2 * row] + offset, le = lines[2 * row + 1];
if (s >= le) return '';
+ let e = s + width;
if (e > le) e = le;
return StringPool.get(pool!, trimStr(data, s, e));
} : kind === 'int' ? row => {
- const s = lines[2 * row] + offset, e = s + width;
- return parseIntSkipLeadingWhitespace(data, s, e);
+ const s = lines[2 * row] + offset;
+ if (s > lines[2 * row + 1]) return 0;
+ return parseIntSkipLeadingWhitespace(data, s, s + width);
} : row => {
- const s = lines[2 * row] + offset, e = s + width;
- return parseFloatSkipLeadingWhitespace(data, s, e);
- }
+ const s = lines[2 * row] + offset;
+ if (s > lines[2 * row + 1]) return 0;
+ return parseFloatSkipLeadingWhitespace(data, s, s + width);
+ };
return {
- isColumnDefined: true,
+ isDefined: true,
rowCount,
value,
toArray(ctor, s, e) {
const { array, start } = createArray(rowCount, ctor, s, e);
- return getArrayValues(value, array, start);
+ return fillArrayValues(value, array, start);
}
};
}
\ No newline at end of file
diff --git a/src/reader/spec/cif.spec.ts b/src/reader/spec/cif.spec.ts
index bbd81a321..bf1ed46f7 100644
--- a/src/reader/spec/cif.spec.ts
+++ b/src/reader/spec/cif.spec.ts
@@ -4,50 +4,24 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import * as Data from '../cif/data'
+import * as Data from '../cif/data-model'
+import TextField from '../cif/text-field'
import * as Schema from '../cif/schema'
-function Field(values: any[]): Data.Field {
- return {
- isDefined: true,
- str: row => '' + values[row],
- int: row => +values[row] || 0,
- float: row => +values[row] || 0,
+const columnData = `123abc`;
- presence: row => Data.ValuePresence.Present,
- areValuesEqual: (rowA, rowB) => values[rowA] === values[rowB],
- stringEquals: (row, value) => '' + values[row] === value,
-
- toStringArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = values[startRow + i]; }
- return ret;
- },
- toIntArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = +values[startRow + i]; }
- return ret;
- },
- toFloatArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = +values[startRow + i]; }
- return ret;
- }
- }
-}
+const intField = TextField(columnData, [0, 1, 1, 2, 2, 3], 3);
+const strField = TextField(columnData, [3, 4, 4, 5, 5, 6], 3);
const testBlock = Data.Block({
- 'atoms': Data.Category(2, {
- x: Field([1, 2]),
- name: Field(['C', 'O'])
+ 'atoms': Data.Category(3, {
+ x: intField,
+ name: strField
})
-});
+}, 'test');
namespace TestSchema {
- export const atoms = { x: Schema.Field.float(), name: Schema.Field.str() }
+ export const atoms = { x: Schema.Field.int(), name: Schema.Field.str() }
export const schema = { atoms }
}
@@ -56,13 +30,14 @@ describe('schema', () => {
it('property access', () => {
const { x, name } = data.atoms;
expect(x.value(0)).toBe(1);
- expect(name.value(1)).toBe('O');
+ expect(name.value(1)).toBe('b');
});
it('toArray', () => {
- const ret = data.atoms.x.toArray(0, 2, (s) => new Int32Array(s))!;
- expect(ret.length).toBe(2);
+ const ret = data.atoms.x.toArray(s => new Int32Array(s))!;
+ expect(ret.length).toBe(3);
expect(ret[0]).toBe(1);
expect(ret[1]).toBe(2);
+ expect(ret[2]).toBe(3);
})
});
\ No newline at end of file
diff --git a/src/reader/common/spec/fixed-column.spec.ts b/src/reader/spec/fixed-column.spec.ts
similarity index 92%
rename from src/reader/common/spec/fixed-column.spec.ts
rename to src/reader/spec/fixed-column.spec.ts
index 4aa5e3f24..98ff6067d 100644
--- a/src/reader/common/spec/fixed-column.spec.ts
+++ b/src/reader/spec/fixed-column.spec.ts
@@ -5,8 +5,8 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import FixedColumn from '../text/column/fixed'
-import { ColumnType } from '../../common/column'
+import FixedColumn from '../common/text/column/fixed'
+import { ColumnType } from '../common/column'
const lines = [
'1.123 abc',
diff --git a/src/script.ts b/src/script.ts
index 92b27d329..3ce16a830 100644
--- a/src/script.ts
+++ b/src/script.ts
@@ -8,63 +8,92 @@
import * as fs from 'fs'
import Gro from './reader/gro/parser'
+import CIF from './reader/cif/text-parser'
-//const file = '1crn.gro'
+// const file = '1crn.gro'
// const file = 'water.gro'
// const file = 'test.gro'
const file = 'md_1u19_trj.gro'
-fs.readFile(`./examples/${file}`, 'utf8', function (err,input) {
- if (err) {
- return console.log(err);
- }
- // console.log(data);
-
- console.time('parse')
- const parsed = Gro(input)
- console.timeEnd('parse')
- if (parsed.isError) {
- console.log(parsed)
- return;
- }
-
- const groFile = parsed.result
-
- console.log('structure count: ', groFile.structures.length);
-
- const data = groFile.structures[0];
-
- // const header = groFile.blocks[0].getCategory('header')
- const { header, atoms } = data;
- console.log(JSON.stringify(header, null, 2));
- console.log('number of atoms:', atoms.count);
-
- console.log(`'${atoms.residueNumber.value(1)}'`)
- console.log(`'${atoms.residueName.value(1)}'`)
- console.log(`'${atoms.atomName.value(1)}'`)
- console.log(atoms.z.value(1))
- console.log(`'${atoms.z.value(1)}'`)
-
- const n = atoms.count;
- console.log('rowCount', n)
-
- console.time('getFloatArray x')
- const x = atoms.x.toArray(x => new Float32Array(x))!
- console.timeEnd('getFloatArray x')
- console.log(x.length, x[0], x[x.length-1])
-
- console.time('getFloatArray y')
- const y = atoms.y.toArray(x => new Float32Array(x))!
- console.timeEnd('getFloatArray y')
- console.log(y.length, y[0], y[y.length-1])
-
- console.time('getFloatArray z')
- const z = atoms.z.toArray(x => new Float32Array(x))!
- console.timeEnd('getFloatArray z')
- console.log(z.length, z[0], z[z.length-1])
-
- console.time('getIntArray residueNumber')
- const residueNumber = atoms.residueNumber.toArray(x => new Int32Array(x))!
- console.timeEnd('getIntArray residueNumber')
- console.log(residueNumber.length, residueNumber[0], residueNumber[residueNumber.length-1])
-});
+export function _gro() {
+ fs.readFile(`./examples/${file}`, 'utf8', function (err, input) {
+ if (err) {
+ return console.log(err);
+ }
+ // console.log(data);
+
+ console.time('parse')
+ const parsed = Gro(input)
+ console.timeEnd('parse')
+ if (parsed.isError) {
+ console.log(parsed)
+ return;
+ }
+
+ const groFile = parsed.result
+
+ console.log('structure count: ', groFile.structures.length);
+
+ const data = groFile.structures[0];
+
+ // const header = groFile.blocks[0].getCategory('header')
+ const { header, atoms } = data;
+ console.log(JSON.stringify(header, null, 2));
+ console.log('number of atoms:', atoms.count);
+
+ console.log(`'${atoms.residueNumber.value(1)}'`)
+ console.log(`'${atoms.residueName.value(1)}'`)
+ console.log(`'${atoms.atomName.value(1)}'`)
+ console.log(atoms.z.value(1))
+ console.log(`'${atoms.z.value(1)}'`)
+
+ const n = atoms.count;
+ console.log('rowCount', n)
+
+ console.time('getFloatArray x')
+ const x = atoms.x.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray x')
+ console.log(x.length, x[0], x[x.length - 1])
+
+ console.time('getFloatArray y')
+ const y = atoms.y.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray y')
+ console.log(y.length, y[0], y[y.length - 1])
+
+ console.time('getFloatArray z')
+ const z = atoms.z.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray z')
+ console.log(z.length, z[0], z[z.length - 1])
+
+ console.time('getIntArray residueNumber')
+ const residueNumber = atoms.residueNumber.toArray(x => new Int32Array(x))!
+ console.timeEnd('getIntArray residueNumber')
+ console.log(residueNumber.length, residueNumber[0], residueNumber[residueNumber.length - 1])
+ });
+}
+
+export function _cif() {
+ const path = `./examples/1cbs_updated.cif`;
+ //const path = 'c:/test/quick/3j3q.cif';
+ fs.readFile(path, 'utf8', function (err, input) {
+ if (err) {
+ return console.log(err);
+ }
+
+ console.time('parseCIF');
+ const parsed = CIF(input);
+ console.timeEnd('parseCIF');
+ if (parsed.isError) {
+ console.log(parsed);
+ return;
+ }
+
+ const data = parsed.result.blocks[0];
+
+ const atom_site = data.categories._atom_site;
+ console.log(atom_site.getField('Cartn_x')!.float(0));
+ console.log(atom_site.getField('label_atom_id')!.toStringArray());
+ });
+}
+
+_cif();
\ No newline at end of file
diff --git a/src/utils/msgpack/decode.ts b/src/utils/msgpack/decode.ts
new file mode 100644
index 000000000..3c43aefcb
--- /dev/null
+++ b/src/utils/msgpack/decode.ts
@@ -0,0 +1,227 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted from https://github.com/rcsb/mmtf-javascript
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { utf8Read } from '../utf8'
+
+export default function decode(buffer: Uint8Array) {
+ return parse({ buffer, offset: 0, dataView: new DataView(buffer.buffer) });
+}
+
+// Loosely based on
+// The MIT License (MIT)
+// Copyright (c) 2013 Tim Caswell <tim@creationix.com>
+// https://github.com/creationix/msgpack-js
+
+interface State {
+ buffer: Uint8Array,
+ offset: number,
+ dataView: DataView
+}
+
+/**
+ * decode all key-value pairs of a map into an object
+ * @param {Integer} length - number of key-value pairs
+ * @return {Object} decoded map
+ */
+function map(state: State, length: number) {
+ let value: any = {};
+ for (let i = 0; i < length; i++) {
+ let key = parse(state);
+ value[key] = parse(state);
+ }
+ return value;
+}
+
+/**
+ * decode binary array
+ * @param {Integer} length - number of elements in the array
+ * @return {Uint8Array} decoded array
+ */
+function bin(state: State, length: number) {
+ // This approach to binary parsing wastes a bit of memory to trade for speed compared to:
+ //
+ // let value = buffer.subarray(offset, offset + length); //new Uint8Array(buffer.buffer, offset, length);
+ //
+ // It turns out that using the view created by subarray probably uses DataView
+ // in the background, which causes the element access to be several times slower
+ // than creating the new byte array.
+
+ let value = new Uint8Array(length);
+ let o = state.offset;
+ for (let i = 0; i < length; i++) value[i] = state.buffer[i + o];
+ state.offset += length;
+ return value;
+}
+
+/**
+ * decode string
+ * @param {Integer} length - number string characters
+ * @return {String} decoded string
+ */
+function str(state: State, length: number) {
+ let value = utf8Read(state.buffer, state.offset, length);
+ state.offset += length;
+ return value;
+}
+
+/**
+ * decode array
+ * @param {Integer} length - number of array elements
+ * @return {Array} decoded array
+ */
+function array(state: State, length: number) {
+ let value: any[] = new Array(length);
+ for (let i = 0; i < length; i++) {
+ value[i] = parse(state);
+ }
+ return value;
+}
+
+/**
+ * recursively parse the MessagePack data
+ * @return {Object|Array|String|Number|Boolean|null} decoded MessagePack data
+ */
+function parse(state: State) {
+ let type = state.buffer[state.offset];
+ let value: any, length: number;
+ // Positive FixInt
+ if ((type & 0x80) === 0x00) {
+ state.offset++;
+ return type;
+ }
+ // FixMap
+ if ((type & 0xf0) === 0x80) {
+ length = type & 0x0f;
+ state.offset++;
+ return map(state, length);
+ }
+ // FixArray
+ if ((type & 0xf0) === 0x90) {
+ length = type & 0x0f;
+ state.offset++;
+ return array(state, length);
+ }
+ // FixStr
+ if ((type & 0xe0) === 0xa0) {
+ length = type & 0x1f;
+ state.offset++;
+ return str(state, length);
+ }
+ // Negative FixInt
+ if ((type & 0xe0) === 0xe0) {
+ value = state.dataView.getInt8(state.offset);
+ state.offset++;
+ return value;
+ }
+ switch (type) {
+ // nil
+ case 0xc0:
+ state.offset++;
+ return null;
+ // false
+ case 0xc2:
+ state.offset++;
+ return false;
+ // true
+ case 0xc3:
+ state.offset++;
+ return true;
+ // bin 8
+ case 0xc4:
+ length = state.dataView.getUint8(state.offset + 1);
+ state.offset += 2;
+ return bin(state, length);
+ // bin 16
+ case 0xc5:
+ length = state.dataView.getUint16(state.offset + 1);
+ state.offset += 3;
+ return bin(state, length);
+ // bin 32
+ case 0xc6:
+ length = state.dataView.getUint32(state.offset + 1);
+ state.offset += 5;
+ return bin(state, length);
+ // float 32
+ case 0xca:
+ value = state.dataView.getFloat32(state.offset + 1);
+ state.offset += 5;
+ return value;
+ // float 64
+ case 0xcb:
+ value = state.dataView.getFloat64(state.offset + 1);
+ state.offset += 9;
+ return value;
+ // uint8
+ case 0xcc:
+ value = state.buffer[state.offset + 1];
+ state.offset += 2;
+ return value;
+ // uint 16
+ case 0xcd:
+ value = state.dataView.getUint16(state.offset + 1);
+ state.offset += 3;
+ return value;
+ // uint 32
+ case 0xce:
+ value = state.dataView.getUint32(state.offset + 1);
+ state.offset += 5;
+ return value;
+ // int 8
+ case 0xd0:
+ value = state.dataView.getInt8(state.offset + 1);
+ state.offset += 2;
+ return value;
+ // int 16
+ case 0xd1:
+ value = state.dataView.getInt16(state.offset + 1);
+ state.offset += 3;
+ return value;
+ // int 32
+ case 0xd2:
+ value = state.dataView.getInt32(state.offset + 1);
+ state.offset += 5;
+ return value;
+ // str 8
+ case 0xd9:
+ length = state.dataView.getUint8(state.offset + 1);
+ state.offset += 2;
+ return str(state, length);
+ // str 16
+ case 0xda:
+ length = state.dataView.getUint16(state.offset + 1);
+ state.offset += 3;
+ return str(state, length);
+ // str 32
+ case 0xdb:
+ length = state.dataView.getUint32(state.offset + 1);
+ state.offset += 5;
+ return str(state, length);
+ // array 16
+ case 0xdc:
+ length = state.dataView.getUint16(state.offset + 1);
+ state.offset += 3;
+ return array(state, length);
+ // array 32
+ case 0xdd:
+ length = state.dataView.getUint32(state.offset + 1);
+ state.offset += 5;
+ return array(state, length);
+ // map 16:
+ case 0xde:
+ length = state.dataView.getUint16(state.offset + 1);
+ state.offset += 3;
+ return map(state, length);
+ // map 32
+ case 0xdf:
+ length = state.dataView.getUint32(state.offset + 1);
+ state.offset += 5;
+ return map(state, length);
+ }
+
+ throw new Error('Unknown type 0x' + type.toString(16));
+}
\ No newline at end of file
diff --git a/src/utils/msgpack/encode.ts b/src/utils/msgpack/encode.ts
new file mode 100644
index 000000000..4c636d302
--- /dev/null
+++ b/src/utils/msgpack/encode.ts
@@ -0,0 +1,296 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted from https://github.com/rcsb/mmtf-javascript
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { utf8ByteCount, utf8Write } from '../utf8'
+
+export default function encode(value: any) {
+ const buffer = new ArrayBuffer(encodedSize(value));
+ const view = new DataView(buffer);
+ const bytes = new Uint8Array(buffer);
+ encodeInternal(value, view, bytes, 0);
+ return bytes;
+}
+
+function encodedSize(value: any) {
+ let type = typeof value;
+
+ // Raw Bytes
+ if (type === 'string') {
+ let length = utf8ByteCount(value);
+ if (length < 0x20) {
+ return 1 + length;
+ }
+ if (length < 0x100) {
+ return 2 + length;
+ }
+ if (length < 0x10000) {
+ return 3 + length;
+ }
+ if (length < 0x100000000) {
+ return 5 + length;
+ }
+ }
+
+ if (value instanceof Uint8Array) {
+ let length = value.byteLength;
+ if (length < 0x100) {
+ return 2 + length;
+ }
+ if (length < 0x10000) {
+ return 3 + length;
+ }
+ if (length < 0x100000000) {
+ return 5 + length;
+ }
+ }
+
+ if (type === 'number') {
+ // Floating Point
+ // double
+ if (Math.floor(value) !== value) return 9;
+
+ // Integers
+ if (value >= 0) {
+ // positive fixnum
+ if (value < 0x80) return 1;
+ // uint 8
+ if (value < 0x100) return 2;
+ // uint 16
+ if (value < 0x10000) return 3;
+ // uint 32
+ if (value < 0x100000000) return 5;
+ throw new Error('Number too big 0x' + value.toString(16));
+ }
+ // negative fixnum
+ if (value >= -0x20) return 1;
+ // int 8
+ if (value >= -0x80) return 2;
+ // int 16
+ if (value >= -0x8000) return 3;
+ // int 32
+ if (value >= -0x80000000) return 5;
+ throw new Error('Number too small -0x' + value.toString(16).substr(1));
+ }
+
+ // Boolean, null
+ if (type === 'boolean' || value === null || value === void 0) return 1;
+
+ // Container Types
+ if (type === 'object') {
+ let length: number, size = 0;
+ if (Array.isArray(value)) {
+ length = value.length;
+ for (let i = 0; i < length; i++) {
+ size += encodedSize(value[i]);
+ }
+ }
+ else {
+ let keys = Object.keys(value);
+ length = keys.length;
+ for (let i = 0; i < length; i++) {
+ let key = keys[i];
+ size += encodedSize(key) + encodedSize(value[key]);
+ }
+ }
+ if (length < 0x10) {
+ return 1 + size;
+ }
+ if (length < 0x10000) {
+ return 3 + size;
+ }
+ if (length < 0x100000000) {
+ return 5 + size;
+ }
+ throw new Error('Array or object too long 0x' + length.toString(16));
+ }
+ throw new Error('Unknown type ' + type);
+}
+
+function encodeInternal(value: any, view: DataView, bytes: Uint8Array, offset: number) {
+ let type = typeof value;
+
+ // Strings Bytes
+ if (type === 'string') {
+ let length = utf8ByteCount(value);
+ // fix str
+ if (length < 0x20) {
+ view.setUint8(offset, length | 0xa0);
+ utf8Write(bytes, offset + 1, value);
+ return 1 + length;
+ }
+ // str 8
+ if (length < 0x100) {
+ view.setUint8(offset, 0xd9);
+ view.setUint8(offset + 1, length);
+ utf8Write(bytes, offset + 2, value);
+ return 2 + length;
+ }
+ // str 16
+ if (length < 0x10000) {
+ view.setUint8(offset, 0xda);
+ view.setUint16(offset + 1, length);
+ utf8Write(bytes, offset + 3, value);
+ return 3 + length;
+ }
+ // str 32
+ if (length < 0x100000000) {
+ view.setUint8(offset, 0xdb);
+ view.setUint32(offset + 1, length);
+ utf8Write(bytes, offset + 5, value);
+ return 5 + length;
+ }
+ }
+
+ if (value instanceof Uint8Array) {
+ let length = value.byteLength;
+ let bytes = new Uint8Array(view.buffer);
+ // bin 8
+ if (length < 0x100) {
+ view.setUint8(offset, 0xc4);
+ view.setUint8(offset + 1, length);
+ bytes.set(value, offset + 2);
+ return 2 + length;
+ }
+ // bin 16
+ if (length < 0x10000) {
+ view.setUint8(offset, 0xc5);
+ view.setUint16(offset + 1, length);
+ bytes.set(value, offset + 3);
+ return 3 + length;
+ }
+ // bin 32
+ if (length < 0x100000000) {
+ view.setUint8(offset, 0xc6);
+ view.setUint32(offset + 1, length);
+ bytes.set(value, offset + 5);
+ return 5 + length;
+ }
+ }
+
+ if (type === 'number') {
+ if (!isFinite(value)) {
+ throw new Error('Number not finite: ' + value);
+ }
+
+ // Floating point
+ if (Math.floor(value) !== value) {
+ view.setUint8(offset, 0xcb);
+ view.setFloat64(offset + 1, value);
+ return 9;
+ }
+
+ // Integers
+ if (value >= 0) {
+ // positive fixnum
+ if (value < 0x80) {
+ view.setUint8(offset, value);
+ return 1;
+ }
+ // uint 8
+ if (value < 0x100) {
+ view.setUint8(offset, 0xcc);
+ view.setUint8(offset + 1, value);
+ return 2;
+ }
+ // uint 16
+ if (value < 0x10000) {
+ view.setUint8(offset, 0xcd);
+ view.setUint16(offset + 1, value);
+ return 3;
+ }
+ // uint 32
+ if (value < 0x100000000) {
+ view.setUint8(offset, 0xce);
+ view.setUint32(offset + 1, value);
+ return 5;
+ }
+ throw new Error('Number too big 0x' + value.toString(16));
+ }
+ // negative fixnum
+ if (value >= -0x20) {
+ view.setInt8(offset, value);
+ return 1;
+ }
+ // int 8
+ if (value >= -0x80) {
+ view.setUint8(offset, 0xd0);
+ view.setInt8(offset + 1, value);
+ return 2;
+ }
+ // int 16
+ if (value >= -0x8000) {
+ view.setUint8(offset, 0xd1);
+ view.setInt16(offset + 1, value);
+ return 3;
+ }
+ // int 32
+ if (value >= -0x80000000) {
+ view.setUint8(offset, 0xd2);
+ view.setInt32(offset + 1, value);
+ return 5;
+ }
+ throw new Error('Number too small -0x' + (-value).toString(16).substr(1));
+ }
+
+ // null
+ if (value === null || value === undefined) {
+ view.setUint8(offset, 0xc0);
+ return 1;
+ }
+
+ // Boolean
+ if (type === 'boolean') {
+ view.setUint8(offset, value ? 0xc3 : 0xc2);
+ return 1;
+ }
+
+ // Container Types
+ if (type === 'object') {
+ let length: number, size = 0;
+ let isArray = Array.isArray(value);
+ let keys: string[] | undefined;
+
+ if (isArray) {
+ length = value.length;
+ }
+ else {
+ keys = Object.keys(value);
+ length = keys.length;
+ }
+
+ if (length < 0x10) {
+ view.setUint8(offset, length | (isArray ? 0x90 : 0x80));
+ size = 1;
+ }
+ else if (length < 0x10000) {
+ view.setUint8(offset, isArray ? 0xdc : 0xde);
+ view.setUint16(offset + 1, length);
+ size = 3;
+ }
+ else if (length < 0x100000000) {
+ view.setUint8(offset, isArray ? 0xdd : 0xdf);
+ view.setUint32(offset + 1, length);
+ size = 5;
+ }
+
+ if (isArray) {
+ for (let i = 0; i < length; i++) {
+ size += encodeInternal(value[i], view, bytes, offset + size);
+ }
+ }
+ else {
+ for (let key of keys!) {
+ size += encodeInternal(key, view, bytes, offset + size);
+ size += encodeInternal(value[key], view, bytes, offset + size);
+ }
+ }
+
+ return size;
+ }
+ throw new Error('Unknown type ' + type);
+}
\ No newline at end of file
diff --git a/src/utils/utf8.ts b/src/utils/utf8.ts
new file mode 100644
index 000000000..aba675bbd
--- /dev/null
+++ b/src/utils/utf8.ts
@@ -0,0 +1,124 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted from https://github.com/rcsb/mmtf-javascript
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+export function utf8Write(data: Uint8Array, offset: number, str: string) {
+ for (let i = 0, l = str.length; i < l; i++) {
+ let codePoint = str.charCodeAt(i);
+
+ // One byte of UTF-8
+ if (codePoint < 0x80) {
+ data[offset++] = codePoint >>> 0 & 0x7f | 0x00;
+ continue;
+ }
+
+ // Two bytes of UTF-8
+ if (codePoint < 0x800) {
+ data[offset++] = codePoint >>> 6 & 0x1f | 0xc0;
+ data[offset++] = codePoint >>> 0 & 0x3f | 0x80;
+ continue;
+ }
+
+ // Three bytes of UTF-8.
+ if (codePoint < 0x10000) {
+ data[offset++] = codePoint >>> 12 & 0x0f | 0xe0;
+ data[offset++] = codePoint >>> 6 & 0x3f | 0x80;
+ data[offset++] = codePoint >>> 0 & 0x3f | 0x80;
+ continue;
+ }
+
+ // Four bytes of UTF-8
+ if (codePoint < 0x110000) {
+ data[offset++] = codePoint >>> 18 & 0x07 | 0xf0;
+ data[offset++] = codePoint >>> 12 & 0x3f | 0x80;
+ data[offset++] = codePoint >>> 6 & 0x3f | 0x80;
+ data[offset++] = codePoint >>> 0 & 0x3f | 0x80;
+ continue;
+ }
+ throw new Error('bad codepoint ' + codePoint);
+ }
+}
+
+const __chars = function () {
+ let data: string[] = [];
+ for (let i = 0; i < 1024; i++) data[i] = String.fromCharCode(i);
+ return data;
+}();
+
+function throwError(err: string) {
+ throw new Error(err);
+}
+
+export function utf8Read(data: Uint8Array, offset: number, length: number) {
+ let chars = __chars;
+ let str: string[] | undefined = void 0, chunk: string[] = [], chunkSize = 512, chunkOffset = 0;
+
+ for (let i = offset, end = offset + length; i < end; i++) {
+ let byte = data[i];
+ // One byte character
+ if ((byte & 0x80) === 0x00) {
+ chunk[chunkOffset++] = chars[byte];
+ }
+ // Two byte character
+ else if ((byte & 0xe0) === 0xc0) {
+ chunk[chunkOffset++] = chars[((byte & 0x0f) << 6) | (data[++i] & 0x3f)];
+ }
+ // Three byte character
+ else if ((byte & 0xf0) === 0xe0) {
+ chunk[chunkOffset++] = String.fromCharCode(
+ ((byte & 0x0f) << 12) |
+ ((data[++i] & 0x3f) << 6) |
+ ((data[++i] & 0x3f) << 0)
+ );
+ }
+ // Four byte character
+ else if ((byte & 0xf8) === 0xf0) {
+ chunk[chunkOffset++] = String.fromCharCode(
+ ((byte & 0x07) << 18) |
+ ((data[++i] & 0x3f) << 12) |
+ ((data[++i] & 0x3f) << 6) |
+ ((data[++i] & 0x3f) << 0)
+ );
+ } else throwError('Invalid byte ' + byte.toString(16));
+
+ if (chunkOffset === chunkSize) {
+ str = str || [];
+ str[str.length] = chunk.join('');
+ chunkOffset = 0;
+ }
+ }
+ if (!str) return chunk.slice(0, chunkOffset).join('');
+ if (chunkOffset > 0) {
+ str[str.length] = chunk.slice(0, chunkOffset).join('');
+ }
+ return str.join('');
+}
+
+export function utf8ByteCount(str: string) {
+ let count = 0;
+ for (let i = 0, l = str.length; i < l; i++) {
+ let codePoint = str.charCodeAt(i);
+ if (codePoint < 0x80) {
+ count += 1;
+ continue;
+ }
+ if (codePoint < 0x800) {
+ count += 2;
+ continue;
+ }
+ if (codePoint < 0x10000) {
+ count += 3;
+ continue;
+ }
+ if (codePoint < 0x110000) {
+ count += 4;
+ continue;
+ }
+ throwError('bad codepoint ' + codePoint);
+ }
+ return count;
+}
\ No newline at end of file
--
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