diff --git a/examples/1grm_updated.cif b/examples/1grm_updated.cif
new file mode 100644
index 0000000000000000000000000000000000000000..abcd10884b7b91a749b1d723af8c6aabbba4ac89
--- /dev/null
+++ b/examples/1grm_updated.cif
@@ -0,0 +1,2198 @@
+data_1GRM
+#
+_entry.id 1GRM
+
+#
+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 "Refinement of the Spatial Structure of the Gramicidin a Ion Channel" "Biol. Membrany" 18 182 ? 1992 BIMEE9 SU 0233-4755 2018 ? 1376600 ?
+ 1 "1H-NMR Study of Gramicidin a Transmembrane Ion Channel. Head-to-Head Right-Handed, Single-Stranded Helices." "FEBS Lett." 186 168 ? 1985 FEBLAL NE 0014-5793 0165 ? 2408920 DOI:10.1016/0014-5793(85)80702-X
+ 2 "Gramicidin a Transmembrane Ion-Channel. Three-Dimensional Structure Reconstruction Based on NMR Spectroscopy and Energy Refinement (Russian)" "Biol. Membrany" 3 1077 ? 1986 BIMEE9 SU 0233-4755 2018 ? ? ?
+ 3 "Spatial Structure of Gramicidin a Transmembrane Ion Channel-NMR Analysis in Micelles (Russian)" "Biol. Membrany" 3 437 ? 1986 BIMEE9 SU 0233-4755 2018 ? ? ?
+#
+loop_
+_citation_author.citation_id
+_citation_author.name
+_citation_author.ordinal
+primary "Lomize, A.L." 1
+primary "Orekhov, V.I.U." 2
+primary "Arsen'Ev, A.S." 3
+ 1 "Arseniev, A.S." 4
+ 1 "Barsukov, I.L." 5
+ 1 "Bystrov, V.F." 6
+ 1 "Lomize, A.L." 7
+ 1 "Ovchinnikov, Yu.A." 8
+ 2 "Arseniev, A.S." 9
+ 2 "Lomize, A.L." 10
+ 2 "Barsukov, I.L." 11
+ 2 "Bystrov, V.F." 12
+ 3 "Arseniev, A.S." 13
+ 3 "Barsukov, I.L." 14
+ 3 "Bystrov, V.F." 15
+ 3 "Ovchinnikov, Yu.A." 16
+#
+_cell.entry_id 1GRM
+_cell.length_a 1.000
+_cell.length_b 1.000
+_cell.length_c 1.000
+_cell.angle_alpha 90.00
+_cell.angle_beta 90.00
+_cell.angle_gamma 90.00
+_cell.Z_PDB 1
+_cell.pdbx_unique_axis ?
+
+#
+_symmetry.entry_id 1GRM
+_symmetry.space_group_name_H-M "P 1"
+_symmetry.pdbx_full_space_group_name_H-M ?
+_symmetry.cell_setting ?
+_symmetry.Int_Tables_number 1
+
+#
+_entity.id 1
+_entity.type polymer
+_entity.src_method man
+_entity.pdbx_description "GRAMICIDIN A"
+_entity.formula_weight 1882.294
+_entity.pdbx_number_of_molecules 2
+_entity.pdbx_ec ?
+_entity.pdbx_mutation ?
+_entity.pdbx_fragment ?
+_entity.details ?
+
+#
+_entity_name_com.entity_id 1
+_entity_name_com.name "VALYL GRAMICIDIN"
+
+#
+_entity_poly.entity_id 1
+_entity_poly.type polypeptide(L)
+_entity_poly.nstd_linkage no
+_entity_poly.nstd_monomer yes
+_entity_poly.pdbx_seq_one_letter_code (FVA)GA(DLE)A(DVA)V(DVA)W(DLE)W(DLE)W(DLE)W(ETA)
+_entity_poly.pdbx_seq_one_letter_code_can VGALAVVVWLWLWLWX
+_entity_poly.pdbx_strand_id A,B
+_entity_poly.pdbx_target_identifier ?
+
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 FVA n
+1 2 GLY n
+1 3 ALA n
+1 4 DLE n
+1 5 ALA n
+1 6 DVA n
+1 7 VAL n
+1 8 DVA n
+1 9 TRP n
+1 10 DLE n
+1 11 TRP n
+1 12 DLE n
+1 13 TRP n
+1 14 DLE n
+1 15 TRP n
+1 16 ETA n
+#
+_entity_src_gen.entity_id 1
+_entity_src_gen.pdbx_src_id 1
+_entity_src_gen.pdbx_alt_source_flag sample
+_entity_src_gen.pdbx_seq_type ?
+_entity_src_gen.pdbx_beg_seq_num ?
+_entity_src_gen.pdbx_end_seq_num ?
+_entity_src_gen.gene_src_common_name ?
+_entity_src_gen.gene_src_genus ?
+_entity_src_gen.pdbx_gene_src_gene ?
+_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 "BREVIBACILLUS BREVIS"
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1393
+_entity_src_gen.pdbx_gene_src_variant ?
+_entity_src_gen.pdbx_gene_src_cell_line ?
+_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 ?
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ?
+_entity_src_gen.host_org_genus ?
+_entity_src_gen.pdbx_host_org_gene ?
+_entity_src_gen.pdbx_host_org_organ ?
+_entity_src_gen.host_org_species ?
+_entity_src_gen.pdbx_host_org_tissue ?
+_entity_src_gen.pdbx_host_org_tissue_fraction ?
+_entity_src_gen.pdbx_host_org_strain ?
+_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.host_org_details ?
+_entity_src_gen.expression_system_id ?
+_entity_src_gen.plasmid_name ?
+_entity_src_gen.plasmid_details ?
+_entity_src_gen.pdbx_description ?
+
+#
+_struct_ref.id 1
+_struct_ref.db_name NOR
+_struct_ref.db_code NOR00243
+_struct_ref.entity_id 1
+_struct_ref.pdbx_seq_one_letter_code ?
+_struct_ref.pdbx_align_begin ?
+_struct_ref.pdbx_db_accession NOR00243
+_struct_ref.pdbx_db_isoform ?
+
+#
+loop_
+_struct_ref_seq.align_id
+_struct_ref_seq.ref_id
+_struct_ref_seq.pdbx_PDB_id_code
+_struct_ref_seq.pdbx_strand_id
+_struct_ref_seq.seq_align_beg
+_struct_ref_seq.pdbx_seq_align_beg_ins_code
+_struct_ref_seq.seq_align_end
+_struct_ref_seq.pdbx_seq_align_end_ins_code
+_struct_ref_seq.pdbx_db_accession
+_struct_ref_seq.db_align_beg
+_struct_ref_seq.pdbx_db_align_beg_ins_code
+_struct_ref_seq.db_align_end
+_struct_ref_seq.pdbx_db_align_end_ins_code
+_struct_ref_seq.pdbx_auth_seq_align_beg
+_struct_ref_seq.pdbx_auth_seq_align_end
+1 1 1GRM A 1 ? 16 ? NOR00243 1 ? 16 ? 1 16
+2 1 1GRM B 1 ? 16 ? NOR00243 1 ? 16 ? 1 16
+#
+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
+ALA "L-peptide linking" y ALANINE ? "C3 H7 N O2" 89.093
+DLE "D-peptide linking" . D-LEUCINE ? "C6 H13 N O2" 131.173
+DVA "D-peptide linking" . D-VALINE ? "C5 H11 N O2" 117.146
+ETA "L-peptide COOH carboxy terminus" . ETHANOLAMINE ? "C2 H7 N O" 61.083
+FVA "L-peptide linking" n N-formyl-L-valine ? "C6 H11 N O3" 145.156
+GLY "peptide linking" y GLYCINE ? "C2 H5 N O2" 75.067
+TRP "L-peptide linking" y TRYPTOPHAN ? "C11 H12 N2 O2" 204.225
+VAL "L-peptide linking" y VALINE ? "C5 H11 N O2" 117.146
+#
+_pdbx_nmr_ensemble.entry_id 1GRM
+_pdbx_nmr_ensemble.conformers_calculated_total_number ?
+_pdbx_nmr_ensemble.conformers_submitted_total_number 5
+_pdbx_nmr_ensemble.conformer_selection_criteria ?
+
+#
+_exptl.entry_id 1GRM
+_exptl.method "Solution NMR"
+_exptl.crystals_number ?
+
+#
+_struct.entry_id 1GRM
+_struct.title "REFINEMENT OF THE SPATIAL STRUCTURE OF THE GRAMICIDIN A TRANSMEMBRANE ION-CHANNEL (RUSSIAN)"
+_struct.pdbx_descriptor "GRAMICIDIN A"
+_struct.pdbx_model_details ?
+_struct.pdbx_CASP_flag ?
+_struct.pdbx_model_type_details ?
+
+#
+_struct_keywords.entry_id 1GRM
+_struct_keywords.pdbx_keywords ANTIBIOTIC
+_struct_keywords.text "ANTIBIOTIC, GRAMICIDIN, ANTIFUNGAL, ANTIBACTERIAL, MEMBRANE ION CHANNEL, LINEAR GRAMICIDIN"
+
+#
+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 1 ?
+#
+_struct_biol.id 1
+
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.pdbx_leaving_atom_flag
+_struct_conn.pdbx_PDB_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.pdbx_ptnr1_label_alt_id
+_struct_conn.pdbx_ptnr1_PDB_ins_code
+_struct_conn.pdbx_ptnr1_standard_comp_id
+_struct_conn.ptnr1_symmetry
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+_struct_conn.pdbx_ptnr2_label_alt_id
+_struct_conn.pdbx_ptnr2_PDB_ins_code
+_struct_conn.ptnr1_auth_asym_id
+_struct_conn.ptnr1_auth_comp_id
+_struct_conn.ptnr1_auth_seq_id
+_struct_conn.ptnr2_auth_asym_id
+_struct_conn.ptnr2_auth_comp_id
+_struct_conn.ptnr2_auth_seq_id
+_struct_conn.ptnr2_symmetry
+_struct_conn.pdbx_ptnr3_label_atom_id
+_struct_conn.pdbx_ptnr3_label_seq_id
+_struct_conn.pdbx_ptnr3_label_comp_id
+_struct_conn.pdbx_ptnr3_label_asym_id
+_struct_conn.pdbx_ptnr3_label_alt_id
+_struct_conn.pdbx_ptnr3_PDB_ins_code
+_struct_conn.details
+_struct_conn.pdbx_dist_value
+_struct_conn.pdbx_value_order
+ covale1 covale ? ? A FVA 1 C ? ? ? 1_555 A GLY 2 N ? ? A FVA 1 A GLY 2 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale2 covale ? ? A ALA 3 C ? ? ? 1_555 A DLE 4 N ? ? A ALA 3 A DLE 4 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale3 covale ? ? A DLE 4 C ? ? ? 1_555 A ALA 5 N ? ? A DLE 4 A ALA 5 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale4 covale ? ? A ALA 5 C ? ? ? 1_555 A DVA 6 N ? ? A ALA 5 A DVA 6 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale5 covale ? ? A DVA 6 C ? ? ? 1_555 A VAL 7 N ? ? A DVA 6 A VAL 7 1_555 ? ? ? ? ? ? ? 1.326 ?
+ covale6 covale ? ? A VAL 7 C ? ? ? 1_555 A DVA 8 N ? ? A VAL 7 A DVA 8 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale7 covale ? ? A DVA 8 C ? ? ? 1_555 A TRP 9 N ? ? A DVA 8 A TRP 9 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale8 covale ? ? A TRP 9 C ? ? ? 1_555 A DLE 10 N ? ? A TRP 9 A DLE 10 1_555 ? ? ? ? ? ? ? 1.325 ?
+ covale9 covale ? ? A DLE 10 C ? ? ? 1_555 A TRP 11 N ? ? A DLE 10 A TRP 11 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale10 covale ? ? A TRP 11 C ? ? ? 1_555 A DLE 12 N ? ? A TRP 11 A DLE 12 1_555 ? ? ? ? ? ? ? 1.324 ?
+covale11 covale ? ? A DLE 12 C ? ? ? 1_555 A TRP 13 N ? ? A DLE 12 A TRP 13 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale12 covale ? ? A TRP 13 C ? ? ? 1_555 A DLE 14 N ? ? A TRP 13 A DLE 14 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale13 covale ? ? A DLE 14 C ? ? ? 1_555 A TRP 15 N ? ? A DLE 14 A TRP 15 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale14 covale ? ? A TRP 15 C ? ? ? 1_555 A ETA 16 N ? ? A TRP 15 A ETA 16 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale15 covale ? ? B FVA 1 C ? ? ? 1_555 B GLY 2 N ? ? B FVA 1 B GLY 2 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale16 covale ? ? B ALA 3 C ? ? ? 1_555 B DLE 4 N ? ? B ALA 3 B DLE 4 1_555 ? ? ? ? ? ? ? 1.324 ?
+covale17 covale ? ? B DLE 4 C ? ? ? 1_555 B ALA 5 N ? ? B DLE 4 B ALA 5 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale18 covale ? ? B ALA 5 C ? ? ? 1_555 B DVA 6 N ? ? B ALA 5 B DVA 6 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale19 covale ? ? B DVA 6 C ? ? ? 1_555 B VAL 7 N ? ? B DVA 6 B VAL 7 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale20 covale ? ? B VAL 7 C ? ? ? 1_555 B DVA 8 N ? ? B VAL 7 B DVA 8 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale21 covale ? ? B DVA 8 C ? ? ? 1_555 B TRP 9 N ? ? B DVA 8 B TRP 9 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale22 covale ? ? B TRP 9 C ? ? ? 1_555 B DLE 10 N ? ? B TRP 9 B DLE 10 1_555 ? ? ? ? ? ? ? 1.324 ?
+covale23 covale ? ? B DLE 10 C ? ? ? 1_555 B TRP 11 N ? ? B DLE 10 B TRP 11 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale24 covale ? ? B TRP 11 C ? ? ? 1_555 B DLE 12 N ? ? B TRP 11 B DLE 12 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale25 covale ? ? B DLE 12 C ? ? ? 1_555 B TRP 13 N ? ? B DLE 12 B TRP 13 1_555 ? ? ? ? ? ? ? 1.324 ?
+covale26 covale ? ? B TRP 13 C ? ? ? 1_555 B DLE 14 N ? ? B TRP 13 B DLE 14 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale27 covale ? ? B DLE 14 C ? ? ? 1_555 B TRP 15 N ? ? B DLE 14 B TRP 15 1_555 ? ? ? ? ? ? ? 1.325 ?
+covale28 covale ? ? B TRP 15 C ? ? ? 1_555 B ETA 16 N ? ? B TRP 15 B ETA 16 1_555 ? ? ? ? ? ? ? 1.325 ?
+#
+_struct_conn_type.id covale
+_struct_conn_type.criteria ?
+_struct_conn_type.reference ?
+
+#
+_struct_sheet.id AA
+_struct_sheet.type ?
+_struct_sheet.number_strands 2
+_struct_sheet.details ?
+
+#
+_struct_sheet_order.sheet_id AA
+_struct_sheet_order.range_id_1 1
+_struct_sheet_order.range_id_2 2
+_struct_sheet_order.offset ?
+_struct_sheet_order.sense 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.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
+AA 1 GLY A 2 ? TRP A 15 ? GLY A 2 TRP A 15
+AA 2 GLY B 2 ? TRP B 15 ? GLY B 2 TRP B 15
+#
+_pdbx_struct_sheet_hbond.sheet_id AA
+_pdbx_struct_sheet_hbond.range_id_1 1
+_pdbx_struct_sheet_hbond.range_id_2 2
+_pdbx_struct_sheet_hbond.range_1_label_atom_id N
+_pdbx_struct_sheet_hbond.range_1_label_comp_id ALA
+_pdbx_struct_sheet_hbond.range_1_label_asym_id A
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 3
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code ?
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id N
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id ALA
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id A
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 3
+_pdbx_struct_sheet_hbond.range_2_label_atom_id O
+_pdbx_struct_sheet_hbond.range_2_label_comp_id ALA
+_pdbx_struct_sheet_hbond.range_2_label_asym_id B
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 3
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code ?
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id O
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id ALA
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id B
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 3
+
+#
+loop_
+_struct_site.id
+_struct_site.details
+_struct_site.pdbx_evidence_code
+_struct_site.pdbx_auth_comp_id
+_struct_site.pdbx_auth_asym_id
+_struct_site.pdbx_auth_seq_id
+_struct_site.pdbx_auth_ins_code
+AC1 "BINDING SITE FOR RESIDUE DLE" Software DLE A 4 .
+AC2 "BINDING SITE FOR RESIDUE DVA" Software DVA A 6 .
+AC3 "BINDING SITE FOR RESIDUE DVA" Software DVA A 8 .
+AC4 "BINDING SITE FOR RESIDUE DLE" Software DLE A 10 .
+AC5 "BINDING SITE FOR RESIDUE DLE" Software DLE A 12 .
+AC6 "BINDING SITE FOR RESIDUE DLE" Software DLE A 14 .
+AC7 "BINDING SITE FOR RESIDUE DLE" Software DLE B 4 .
+AC8 "BINDING SITE FOR RESIDUE DVA" Software DVA B 6 .
+AC9 "BINDING SITE FOR RESIDUE DVA" Software DVA B 8 .
+BC1 "BINDING SITE FOR RESIDUE DLE" Software DLE B 10 .
+BC2 "BINDING SITE FOR RESIDUE DLE" Software DLE B 12 .
+BC3 "BINDING SITE FOR RESIDUE DLE" Software DLE B 14 .
+#
+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 ALA A 3 . 1_555
+ 2 AC1 ALA A 5 . 1_555
+ 3 AC1 TRP A 9 . 1_555
+ 4 AC1 DLE A 10 . 1_555
+ 5 AC1 TRP A 11 . 1_555
+ 6 AC1 FVA B 1 . 1_555
+ 7 AC2 ALA A 5 . 1_555
+ 8 AC2 VAL A 7 . 1_555
+ 9 AC2 TRP A 11 . 1_555
+10 AC2 DLE A 12 . 1_555
+11 AC2 TRP A 13 . 1_555
+12 AC3 GLY A 2 . 1_555
+13 AC3 VAL A 7 . 1_555
+14 AC3 TRP A 9 . 1_555
+15 AC3 TRP A 13 . 1_555
+16 AC3 DLE A 14 . 1_555
+17 AC3 TRP A 15 . 1_555
+18 AC4 DLE A 4 . 1_555
+19 AC4 TRP A 9 . 1_555
+20 AC4 TRP A 11 . 1_555
+21 AC4 TRP A 15 . 1_555
+22 AC4 ETA A 16 . 1_555
+23 AC5 DVA A 6 . 1_555
+24 AC5 TRP A 11 . 1_555
+25 AC5 TRP A 13 . 1_555
+26 AC6 DVA A 8 . 1_555
+27 AC6 TRP A 13 . 1_555
+28 AC6 TRP A 15 . 1_555
+29 AC7 FVA A 1 . 1_555
+30 AC7 ALA B 3 . 1_555
+31 AC7 ALA B 5 . 1_555
+32 AC7 TRP B 9 . 1_555
+33 AC7 DLE B 10 . 1_555
+34 AC7 TRP B 11 . 1_555
+35 AC8 ALA B 5 . 1_555
+36 AC8 VAL B 7 . 1_555
+37 AC8 TRP B 11 . 1_555
+38 AC8 DLE B 12 . 1_555
+39 AC8 TRP B 13 . 1_555
+40 AC9 GLY B 2 . 1_555
+41 AC9 VAL B 7 . 1_555
+42 AC9 TRP B 9 . 1_555
+43 AC9 TRP B 13 . 1_555
+44 AC9 DLE B 14 . 1_555
+45 AC9 TRP B 15 . 1_555
+46 BC1 DLE B 4 . 1_555
+47 BC1 TRP B 9 . 1_555
+48 BC1 TRP B 11 . 1_555
+49 BC1 TRP B 15 . 1_555
+50 BC1 ETA B 16 . 1_555
+51 BC2 DVA B 6 . 1_555
+52 BC2 TRP B 11 . 1_555
+53 BC2 TRP B 13 . 1_555
+54 BC3 DVA B 8 . 1_555
+55 BC3 TRP B 13 . 1_555
+56 BC3 TRP B 15 . 1_555
+#
+_atom_sites.entry_id 1GRM
+_atom_sites.fract_transf_matrix[1][1] 1.000000
+_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] 1.000000
+_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] 1.000000
+_atom_sites.fract_transf_vector[1] 0.00000
+_atom_sites.fract_transf_vector[2] 0.00000
+_atom_sites.fract_transf_vector[3] 0.00000
+
+#
+_atom_sites_footnote.id 1
+_atom_sites_footnote.text "RESIDUES LEU 4, VAL 6, VAL 8, LEU 10, LEU 12, AND LEU 14 IN EACH CHAIN EXHIBIT THE D CONFIGURATION OF THE AMINO ACID."
+
+#
+loop_
+_atom_type.symbol
+C
+N
+O
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+_atom_site.pdbe_label_seq_id
+HETATM 1 C C . FVA A 1 1 ? -3.595 0.079 3.555 1.00 0.00 ? 1 FVA A C 1 1
+HETATM 2 N N . FVA A 1 1 ? -2.330 -0.205 1.496 1.00 0.00 ? 1 FVA A N 1 1
+HETATM 3 O O . FVA A 1 1 ? -3.911 -1.055 3.906 1.00 0.00 ? 1 FVA A O 1 1
+HETATM 4 C CA . FVA A 1 1 ? -3.501 0.435 2.070 1.00 0.00 ? 1 FVA A CA 1 1
+HETATM 5 C CB . FVA A 1 1 ? -4.752 0.042 1.281 1.00 0.00 ? 1 FVA A CB 1 1
+HETATM 6 C CG1 . FVA A 1 1 ? -5.974 0.826 1.764 1.00 0.00 ? 1 FVA A CG1 1 1
+HETATM 7 C CG2 . FVA A 1 1 ? -4.535 0.232 -0.221 1.00 0.00 ? 1 FVA A CG2 1 1
+HETATM 8 O O1 . FVA A 1 1 ? -1.445 1.720 0.692 1.00 0.00 ? 1 FVA A O1 1 1
+HETATM 9 C CN . FVA A 1 1 ? -1.409 0.501 0.859 1.00 0.00 ? 1 FVA A CN 1 1
+ ATOM 10 N N . GLY A 1 2 ? -3.315 1.072 4.387 1.00 0.00 ? 2 GLY A N 1 2
+ ATOM 11 C CA . GLY A 1 2 ? -3.364 0.879 5.826 1.00 0.00 ? 2 GLY A CA 1 2
+ ATOM 12 C C . GLY A 1 2 ? -2.503 1.917 6.549 1.00 0.00 ? 2 GLY A C 1 2
+ ATOM 13 O O . GLY A 1 2 ? -3.009 2.947 6.992 1.00 0.00 ? 2 GLY A O 1 2
+ ATOM 14 N N . ALA A 1 3 ? -1.218 1.610 6.645 1.00 0.00 ? 3 ALA A N 1 3
+ ATOM 15 C CA . ALA A 1 3 ? -0.282 2.504 7.305 1.00 0.00 ? 3 ALA A CA 1 3
+ ATOM 16 C C . ALA A 1 3 ? 1.118 2.286 6.729 1.00 0.00 ? 3 ALA A C 1 3
+ ATOM 17 O O . ALA A 1 3 ? 1.488 1.161 6.395 1.00 0.00 ? 3 ALA A O 1 3
+ ATOM 18 C CB . ALA A 1 3 ? -0.333 2.271 8.817 1.00 0.00 ? 3 ALA A CB 1 3
+HETATM 19 N N . DLE A 1 4 ? 1.860 3.379 6.631 1.00 0.00 ? 4 DLE A N 1 4
+HETATM 20 C CA . DLE A 1 4 ? 3.212 3.322 6.101 1.00 0.00 ? 4 DLE A CA 1 4
+HETATM 21 C CB . DLE A 1 4 ? 4.235 3.539 7.217 1.00 0.00 ? 4 DLE A CB 1 4
+HETATM 22 C CG . DLE A 1 4 ? 5.653 3.290 6.701 1.00 0.00 ? 4 DLE A CG 1 4
+HETATM 23 C CD1 . DLE A 1 4 ? 6.367 4.609 6.398 1.00 0.00 ? 4 DLE A CD1 1 4
+HETATM 24 C CD2 . DLE A 1 4 ? 6.446 2.419 7.676 1.00 0.00 ? 4 DLE A CD2 1 4
+HETATM 25 C C . DLE A 1 4 ? 3.344 4.316 4.945 1.00 0.00 ? 4 DLE A C 1 4
+HETATM 26 O O . DLE A 1 4 ? 3.076 5.504 5.109 1.00 0.00 ? 4 DLE A O 1 4
+ ATOM 27 N N . ALA A 1 5 ? 3.758 3.791 3.801 1.00 0.00 ? 5 ALA A N 1 5
+ ATOM 28 C CA . ALA A 1 5 ? 3.929 4.617 2.617 1.00 0.00 ? 5 ALA A CA 1 5
+ ATOM 29 C C . ALA A 1 5 ? 2.939 4.169 1.540 1.00 0.00 ? 5 ALA A C 1 5
+ ATOM 30 O O . ALA A 1 5 ? 2.972 3.022 1.100 1.00 0.00 ? 5 ALA A O 1 5
+ ATOM 31 C CB . ALA A 1 5 ? 5.381 4.534 2.143 1.00 0.00 ? 5 ALA A CB 1 5
+HETATM 32 N N . DVA A 1 6 ? 2.080 5.099 1.149 1.00 0.00 ? 6 DVA A N 1 6
+HETATM 33 C CA . DVA A 1 6 ? 1.082 4.815 0.132 1.00 0.00 ? 6 DVA A CA 1 6
+HETATM 34 C CB . DVA A 1 6 ? 1.580 5.284 -1.237 1.00 0.00 ? 6 DVA A CB 1 6
+HETATM 35 C CG1 . DVA A 1 6 ? 2.863 4.551 -1.635 1.00 0.00 ? 6 DVA A CG1 1 6
+HETATM 36 C CG2 . DVA A 1 6 ? 0.496 5.113 -2.303 1.00 0.00 ? 6 DVA A CG2 1 6
+HETATM 37 C C . DVA A 1 6 ? -0.248 5.456 0.535 1.00 0.00 ? 6 DVA A C 1 6
+HETATM 38 O O . DVA A 1 6 ? -0.349 6.677 0.629 1.00 0.00 ? 6 DVA A O 1 6
+ ATOM 39 N N . VAL A 1 7 ? -1.235 4.601 0.764 1.00 0.00 ? 7 VAL A N 1 7
+ ATOM 40 C CA . VAL A 1 7 ? -2.554 5.068 1.156 1.00 0.00 ? 7 VAL A CA 1 7
+ ATOM 41 C C . VAL A 1 7 ? -2.807 4.698 2.618 1.00 0.00 ? 7 VAL A C 1 7
+ ATOM 42 O O . VAL A 1 7 ? -2.463 3.600 3.053 1.00 0.00 ? 7 VAL A O 1 7
+ ATOM 43 C CB . VAL A 1 7 ? -3.612 4.505 0.205 1.00 0.00 ? 7 VAL A CB 1 7
+ ATOM 44 C CG1 . VAL A 1 7 ? -4.962 5.192 0.419 1.00 0.00 ? 7 VAL A CG1 1 7
+ ATOM 45 C CG2 . VAL A 1 7 ? -3.159 4.625 -1.252 1.00 0.00 ? 7 VAL A CG2 1 7
+HETATM 46 N N . DVA A 1 8 ? -3.408 5.635 3.337 1.00 0.00 ? 8 DVA A N 1 8
+HETATM 47 C CA . DVA A 1 8 ? -3.713 5.421 4.742 1.00 0.00 ? 8 DVA A CA 1 8
+HETATM 48 C CB . DVA A 1 8 ? -5.212 5.179 4.922 1.00 0.00 ? 8 DVA A CB 1 8
+HETATM 49 C CG1 . DVA A 1 8 ? -5.618 3.813 4.366 1.00 0.00 ? 8 DVA A CG1 1 8
+HETATM 50 C CG2 . DVA A 1 8 ? -5.618 5.317 6.390 1.00 0.00 ? 8 DVA A CG2 1 8
+HETATM 51 C C . DVA A 1 8 ? -3.197 6.608 5.557 1.00 0.00 ? 8 DVA A C 1 8
+HETATM 52 O O . DVA A 1 8 ? -3.535 7.756 5.271 1.00 0.00 ? 8 DVA A O 1 8
+ ATOM 53 N N . TRP A 1 9 ? -2.386 6.292 6.556 1.00 0.00 ? 9 TRP A N 1 9
+ ATOM 54 C CA . TRP A 1 9 ? -1.820 7.318 7.415 1.00 0.00 ? 9 TRP A CA 1 9
+ ATOM 55 C C . TRP A 1 9 ? -0.305 7.108 7.467 1.00 0.00 ? 9 TRP A C 1 9
+ ATOM 56 O O . TRP A 1 9 ? 0.164 5.987 7.660 1.00 0.00 ? 9 TRP A O 1 9
+ ATOM 57 C CB . TRP A 1 9 ? -2.475 7.298 8.797 1.00 0.00 ? 9 TRP A CB 1 9
+ ATOM 58 C CG . TRP A 1 9 ? -1.741 8.137 9.845 1.00 0.00 ? 9 TRP A CG 1 9
+ ATOM 59 C CD1 . TRP A 1 9 ? -1.921 9.432 10.140 1.00 0.00 ? 9 TRP A CD1 1 9
+ ATOM 60 C CD2 . TRP A 1 9 ? -0.709 7.727 10.733 1.00 0.00 ? 9 TRP A CD2 1 9
+ ATOM 61 N NE1 . TRP A 1 9 ? -1.073 9.845 11.147 1.00 0.00 ? 9 TRP A NE1 1 9
+ ATOM 62 C CE2 . TRP A 1 9 ? -0.304 8.748 11.518 1.00 0.00 ? 9 TRP A CE2 1 9
+ ATOM 63 C CE3 . TRP A 1 9 ? -0.119 6.453 10.860 1.00 0.00 ? 9 TRP A CE3 1 9
+ ATOM 64 C CZ2 . TRP A 1 9 ? 0.697 8.654 12.492 1.00 0.00 ? 9 TRP A CZ2 1 9
+ ATOM 65 C CZ3 . TRP A 1 9 ? 0.882 6.358 11.833 1.00 0.00 ? 9 TRP A CZ3 1 9
+ ATOM 66 C CH2 . TRP A 1 9 ? 1.299 7.409 12.641 1.00 0.00 ? 9 TRP A CH2 1 9
+HETATM 67 N N . DLE A 1 10 ? 0.419 8.204 7.292 1.00 0.00 ? 10 DLE A N 1 10
+HETATM 68 C CA . DLE A 1 10 ? 1.871 8.154 7.318 1.00 0.00 ? 10 DLE A CA 1 10
+HETATM 69 C CB . DLE A 1 10 ? 2.390 8.384 8.738 1.00 0.00 ? 10 DLE A CB 1 10
+HETATM 70 C CG . DLE A 1 10 ? 3.913 8.530 8.734 1.00 0.00 ? 10 DLE A CG 1 10
+HETATM 71 C CD1 . DLE A 1 10 ? 4.417 9.056 10.080 1.00 0.00 ? 10 DLE A CD1 1 10
+HETATM 72 C CD2 . DLE A 1 10 ? 4.589 7.215 8.343 1.00 0.00 ? 10 DLE A CD2 1 10
+HETATM 73 C C . DLE A 1 10 ? 2.428 9.145 6.292 1.00 0.00 ? 10 DLE A C 1 10
+HETATM 74 O O . DLE A 1 10 ? 2.400 10.354 6.513 1.00 0.00 ? 10 DLE A O 1 10
+ ATOM 75 N N . TRP A 1 11 ? 2.921 8.593 5.193 1.00 0.00 ? 11 TRP A N 1 11
+ ATOM 76 C CA . TRP A 1 11 ? 3.484 9.412 4.133 1.00 0.00 ? 11 TRP A CA 1 11
+ ATOM 77 C C . TRP A 1 11 ? 2.866 8.961 2.807 1.00 0.00 ? 11 TRP A C 1 11
+ ATOM 78 O O . TRP A 1 11 ? 2.395 7.830 2.692 1.00 0.00 ? 11 TRP A O 1 11
+ ATOM 79 C CB . TRP A 1 11 ? 5.013 9.339 4.136 1.00 0.00 ? 11 TRP A CB 1 11
+ ATOM 80 C CG . TRP A 1 11 ? 5.658 9.862 5.421 1.00 0.00 ? 11 TRP A CG 1 11
+ ATOM 81 C CD1 . TRP A 1 11 ? 5.406 11.012 6.061 1.00 0.00 ? 11 TRP A CD1 1 11
+ ATOM 82 C CD2 . TRP A 1 11 ? 6.662 9.244 6.214 1.00 0.00 ? 11 TRP A CD2 1 11
+ ATOM 83 N NE1 . TRP A 1 11 ? 6.186 11.143 7.192 1.00 0.00 ? 11 TRP A NE1 1 11
+ ATOM 84 C CE2 . TRP A 1 11 ? 6.985 10.008 7.279 1.00 0.00 ? 11 TRP A CE2 1 11
+ ATOM 85 C CE3 . TRP A 1 11 ? 7.302 8.004 6.006 1.00 0.00 ? 11 TRP A CE3 1 11
+ ATOM 86 C CZ2 . TRP A 1 11 ? 7.941 9.666 8.243 1.00 0.00 ? 11 TRP A CZ2 1 11
+ ATOM 87 C CZ3 . TRP A 1 11 ? 8.258 7.662 6.969 1.00 0.00 ? 11 TRP A CZ3 1 11
+ ATOM 88 C CH2 . TRP A 1 11 ? 8.590 8.449 8.066 1.00 0.00 ? 11 TRP A CH2 1 11
+HETATM 89 N N . DLE A 1 12 ? 2.890 9.867 1.842 1.00 0.00 ? 12 DLE A N 1 12
+HETATM 90 C CA . DLE A 1 12 ? 2.338 9.576 0.529 1.00 0.00 ? 12 DLE A CA 1 12
+HETATM 91 C CB . DLE A 1 12 ? 3.395 9.791 -0.556 1.00 0.00 ? 12 DLE A CB 1 12
+HETATM 92 C CG . DLE A 1 12 ? 4.677 9.029 -0.214 1.00 0.00 ? 12 DLE A CG 1 12
+HETATM 93 C CD1 . DLE A 1 12 ? 4.492 7.525 -0.421 1.00 0.00 ? 12 DLE A CD1 1 12
+HETATM 94 C CD2 . DLE A 1 12 ? 5.868 9.575 -1.005 1.00 0.00 ? 12 DLE A CD2 1 12
+HETATM 95 C C . DLE A 1 12 ? 1.067 10.402 0.320 1.00 0.00 ? 12 DLE A C 1 12
+HETATM 96 O O . DLE A 1 12 ? 1.135 11.556 -0.100 1.00 0.00 ? 12 DLE A O 1 12
+ ATOM 97 N N . TRP A 1 13 ? -0.062 9.778 0.623 1.00 0.00 ? 13 TRP A N 1 13
+ ATOM 98 C CA . TRP A 1 13 ? -1.346 10.442 0.474 1.00 0.00 ? 13 TRP A CA 1 13
+ ATOM 99 C C . TRP A 1 13 ? -2.250 9.984 1.621 1.00 0.00 ? 13 TRP A C 1 13
+ ATOM 100 O O . TRP A 1 13 ? -2.045 8.913 2.189 1.00 0.00 ? 13 TRP A O 1 13
+ ATOM 101 C CB . TRP A 1 13 ? -1.947 10.169 -0.906 1.00 0.00 ? 13 TRP A CB 1 13
+ ATOM 102 C CG . TRP A 1 13 ? -1.155 10.783 -2.061 1.00 0.00 ? 13 TRP A CG 1 13
+ ATOM 103 C CD1 . TRP A 1 13 ? -1.276 12.011 -2.584 1.00 0.00 ? 13 TRP A CD1 1 13
+ ATOM 104 C CD2 . TRP A 1 13 ? -0.120 10.186 -2.832 1.00 0.00 ? 13 TRP A CD2 1 13
+ ATOM 105 N NE1 . TRP A 1 13 ? -0.387 12.210 -3.621 1.00 0.00 ? 13 TRP A NE1 1 13
+ ATOM 106 C CE2 . TRP A 1 13 ? 0.346 11.038 -3.770 1.00 0.00 ? 13 TRP A CE2 1 13
+ ATOM 107 C CE3 . TRP A 1 13 ? 0.421 8.889 -2.714 1.00 0.00 ? 13 TRP A CE3 1 13
+ ATOM 108 C CZ2 . TRP A 1 13 ? 1.365 10.737 -4.682 1.00 0.00 ? 13 TRP A CZ2 1 13
+ ATOM 109 C CZ3 . TRP A 1 13 ? 1.441 8.589 -3.625 1.00 0.00 ? 13 TRP A CZ3 1 13
+ ATOM 110 C CH2 . TRP A 1 13 ? 1.920 9.466 -4.591 1.00 0.00 ? 13 TRP A CH2 1 13
+HETATM 111 N N . DLE A 1 14 ? -3.233 10.819 1.926 1.00 0.00 ? 14 DLE A N 1 14
+HETATM 112 C CA . DLE A 1 14 ? -4.168 10.515 2.996 1.00 0.00 ? 14 DLE A CA 1 14
+HETATM 113 C CB . DLE A 1 14 ? -5.603 10.493 2.462 1.00 0.00 ? 14 DLE A CB 1 14
+HETATM 114 C CG . DLE A 1 14 ? -5.836 9.251 1.600 1.00 0.00 ? 14 DLE A CG 1 14
+HETATM 115 C CD1 . DLE A 1 14 ? -6.394 8.100 2.440 1.00 0.00 ? 14 DLE A CD1 1 14
+HETATM 116 C CD2 . DLE A 1 14 ? -6.731 9.575 0.402 1.00 0.00 ? 14 DLE A CD2 1 14
+HETATM 117 C C . DLE A 1 14 ? -3.957 11.496 4.150 1.00 0.00 ? 14 DLE A C 1 14
+HETATM 118 O O . DLE A 1 14 ? -4.386 12.646 4.077 1.00 0.00 ? 14 DLE A O 1 14
+ ATOM 119 N N . TRP A 1 15 ? -3.294 11.006 5.187 1.00 0.00 ? 15 TRP A N 1 15
+ ATOM 120 C CA . TRP A 1 15 ? -3.020 11.827 6.354 1.00 0.00 ? 15 TRP A CA 1 15
+ ATOM 121 C C . TRP A 1 15 ? -1.606 11.501 6.840 1.00 0.00 ? 15 TRP A C 1 15
+ ATOM 122 O O . TRP A 1 15 ? -1.000 10.529 6.391 1.00 0.00 ? 15 TRP A O 1 15
+ ATOM 123 C CB . TRP A 1 15 ? -4.086 11.619 7.433 1.00 0.00 ? 15 TRP A CB 1 15
+ ATOM 124 C CG . TRP A 1 15 ? -5.514 11.885 6.956 1.00 0.00 ? 15 TRP A CG 1 15
+ ATOM 125 C CD1 . TRP A 1 15 ? -6.165 13.056 6.907 1.00 0.00 ? 15 TRP A CD1 1 15
+ ATOM 126 C CD2 . TRP A 1 15 ? -6.463 10.949 6.459 1.00 0.00 ? 15 TRP A CD2 1 15
+ ATOM 127 N NE1 . TRP A 1 15 ? -7.445 12.904 6.417 1.00 0.00 ? 15 TRP A NE1 1 15
+ ATOM 128 C CE2 . TRP A 1 15 ? -7.624 11.555 6.134 1.00 0.00 ? 15 TRP A CE2 1 15
+ ATOM 129 C CE3 . TRP A 1 15 ? -6.312 9.557 6.289 1.00 0.00 ? 15 TRP A CE3 1 15
+ ATOM 130 C CZ2 . TRP A 1 15 ? -8.748 10.897 5.619 1.00 0.00 ? 15 TRP A CZ2 1 15
+ ATOM 131 C CZ3 . TRP A 1 15 ? -7.435 8.900 5.774 1.00 0.00 ? 15 TRP A CZ3 1 15
+ ATOM 132 C CH2 . TRP A 1 15 ? -8.631 9.524 5.439 1.00 0.00 ? 15 TRP A CH2 1 15
+HETATM 133 C CA . ETA A 1 16 ? 0.210 12.145 8.302 1.00 0.00 ? 16 ETA A CA 1 16
+HETATM 134 N N . ETA A 1 16 ? -1.122 12.332 7.751 1.00 0.00 ? 16 ETA A N 1 16
+HETATM 135 C CB . ETA A 1 16 ? 1.207 13.019 7.538 1.00 0.00 ? 16 ETA A CB 1 16
+HETATM 136 O O . ETA A 1 16 ? 1.257 12.684 6.153 1.00 0.00 ? 16 ETA A O 1 16
+HETATM 137 C C . FVA B 1 1 ? 3.555 -0.104 3.532 1.00 0.00 ? 1 FVA B C 1 1
+HETATM 138 N N . FVA B 1 1 ? 2.276 0.179 1.481 1.00 0.00 ? 1 FVA B N 1 1
+HETATM 139 O O . FVA B 1 1 ? 3.873 1.031 3.880 1.00 0.00 ? 1 FVA B O 1 1
+HETATM 140 C CA . FVA B 1 1 ? 3.451 -0.461 2.047 1.00 0.00 ? 1 FVA B CA 1 1
+HETATM 141 C CB . FVA B 1 1 ? 4.697 -0.068 1.250 1.00 0.00 ? 1 FVA B CB 1 1
+HETATM 142 C CG1 . FVA B 1 1 ? 5.922 -0.852 1.725 1.00 0.00 ? 1 FVA B CG1 1 1
+HETATM 143 C CG2 . FVA B 1 1 ? 4.470 -0.260 -0.250 1.00 0.00 ? 1 FVA B CG2 1 1
+HETATM 144 O O1 . FVA B 1 1 ? 1.386 -1.747 0.684 1.00 0.00 ? 1 FVA B O1 1 1
+HETATM 145 C CN . FVA B 1 1 ? 1.351 -0.528 0.850 1.00 0.00 ? 1 FVA B CN 1 1
+ ATOM 146 N N . GLY B 1 2 ? 3.281 -1.096 4.366 1.00 0.00 ? 2 GLY B N 1 2
+ ATOM 147 C CA . GLY B 1 2 ? 3.339 -0.902 5.805 1.00 0.00 ? 2 GLY B CA 1 2
+ ATOM 148 C C . GLY B 1 2 ? 2.482 -1.940 6.534 1.00 0.00 ? 2 GLY B C 1 2
+ ATOM 149 O O . GLY B 1 2 ? 2.991 -2.970 6.974 1.00 0.00 ? 2 GLY B O 1 2
+ ATOM 150 N N . ALA B 1 3 ? 1.198 -1.633 6.638 1.00 0.00 ? 3 ALA B N 1 3
+ ATOM 151 C CA . ALA B 1 3 ? 0.267 -2.527 7.305 1.00 0.00 ? 3 ALA B CA 1 3
+ ATOM 152 C C . ALA B 1 3 ? -1.138 -2.309 6.738 1.00 0.00 ? 3 ALA B C 1 3
+ ATOM 153 O O . ALA B 1 3 ? -1.509 -1.185 6.406 1.00 0.00 ? 3 ALA B O 1 3
+ ATOM 154 C CB . ALA B 1 3 ? 0.327 -2.293 8.816 1.00 0.00 ? 3 ALA B CB 1 3
+HETATM 155 N N . DLE B 1 4 ? -1.880 -3.402 6.645 1.00 0.00 ? 4 DLE B N 1 4
+HETATM 156 C CA . DLE B 1 4 ? -3.235 -3.345 6.124 1.00 0.00 ? 4 DLE B CA 1 4
+HETATM 157 C CB . DLE B 1 4 ? -4.251 -3.562 7.247 1.00 0.00 ? 4 DLE B CB 1 4
+HETATM 158 C CG . DLE B 1 4 ? -5.672 -3.313 6.740 1.00 0.00 ? 4 DLE B CG 1 4
+HETATM 159 C CD1 . DLE B 1 4 ? -6.388 -4.632 6.443 1.00 0.00 ? 4 DLE B CD1 1 4
+HETATM 160 C CD2 . DLE B 1 4 ? -6.459 -2.441 7.720 1.00 0.00 ? 4 DLE B CD2 1 4
+HETATM 161 C C . DLE B 1 4 ? -3.375 -4.340 4.970 1.00 0.00 ? 4 DLE B C 1 4
+HETATM 162 O O . DLE B 1 4 ? -3.106 -5.528 5.133 1.00 0.00 ? 4 DLE B O 1 4
+ ATOM 163 N N . ALA B 1 5 ? -3.796 -3.816 3.828 1.00 0.00 ? 5 ALA B N 1 5
+ ATOM 164 C CA . ALA B 1 5 ? -3.975 -4.642 2.646 1.00 0.00 ? 5 ALA B CA 1 5
+ ATOM 165 C C . ALA B 1 5 ? -2.992 -4.195 1.562 1.00 0.00 ? 5 ALA B C 1 5
+ ATOM 166 O O . ALA B 1 5 ? -3.028 -3.048 1.121 1.00 0.00 ? 5 ALA B O 1 5
+ ATOM 167 C CB . ALA B 1 5 ? -5.431 -4.560 2.181 1.00 0.00 ? 5 ALA B CB 1 5
+HETATM 168 N N . DVA B 1 6 ? -2.136 -5.126 1.166 1.00 0.00 ? 6 DVA B N 1 6
+HETATM 169 C CA . DVA B 1 6 ? -1.144 -4.842 0.142 1.00 0.00 ? 6 DVA B CA 1 6
+HETATM 170 C CB . DVA B 1 6 ? -1.651 -5.312 -1.223 1.00 0.00 ? 6 DVA B CB 1 6
+HETATM 171 C CG1 . DVA B 1 6 ? -2.937 -4.579 -1.613 1.00 0.00 ? 6 DVA B CG1 1 6
+HETATM 172 C CG2 . DVA B 1 6 ? -0.574 -5.141 -2.296 1.00 0.00 ? 6 DVA B CG2 1 6
+HETATM 173 C C . DVA B 1 6 ? 0.188 -5.482 0.537 1.00 0.00 ? 6 DVA B C 1 6
+HETATM 174 O O . DVA B 1 6 ? 0.290 -6.704 0.631 1.00 0.00 ? 6 DVA B O 1 6
+ ATOM 175 N N . VAL B 1 7 ? 1.176 -4.627 0.759 1.00 0.00 ? 7 VAL B N 1 7
+ ATOM 176 C CA . VAL B 1 7 ? 2.498 -5.094 1.143 1.00 0.00 ? 7 VAL B CA 1 7
+ ATOM 177 C C . VAL B 1 7 ? 2.761 -4.723 2.603 1.00 0.00 ? 7 VAL B C 1 7
+ ATOM 178 O O . VAL B 1 7 ? 2.419 -3.626 3.039 1.00 0.00 ? 7 VAL B O 1 7
+ ATOM 179 C CB . VAL B 1 7 ? 3.550 -4.532 0.184 1.00 0.00 ? 7 VAL B CB 1 7
+ ATOM 180 C CG1 . VAL B 1 7 ? 4.901 -5.219 0.390 1.00 0.00 ? 7 VAL B CG1 1 7
+ ATOM 181 C CG2 . VAL B 1 7 ? 3.088 -4.653 -1.269 1.00 0.00 ? 7 VAL B CG2 1 7
+HETATM 182 N N . DVA B 1 8 ? 3.367 -5.660 3.318 1.00 0.00 ? 8 DVA B N 1 8
+HETATM 183 C CA . DVA B 1 8 ? 3.680 -5.446 4.721 1.00 0.00 ? 8 DVA B CA 1 8
+HETATM 184 C CB . DVA B 1 8 ? 5.181 -5.203 4.891 1.00 0.00 ? 8 DVA B CB 1 8
+HETATM 185 C CG1 . DVA B 1 8 ? 5.583 -3.837 4.332 1.00 0.00 ? 8 DVA B CG1 1 8
+HETATM 186 C CG2 . DVA B 1 8 ? 5.596 -5.340 6.357 1.00 0.00 ? 8 DVA B CG2 1 8
+HETATM 187 C C . DVA B 1 8 ? 3.170 -6.632 5.540 1.00 0.00 ? 8 DVA B C 1 8
+HETATM 188 O O . DVA B 1 8 ? 3.506 -7.780 5.253 1.00 0.00 ? 8 DVA B O 1 8
+ ATOM 189 N N . TRP B 1 9 ? 2.365 -6.315 6.544 1.00 0.00 ? 9 TRP B N 1 9
+ ATOM 190 C CA . TRP B 1 9 ? 1.805 -7.341 7.408 1.00 0.00 ? 9 TRP B CA 1 9
+ ATOM 191 C C . TRP B 1 9 ? 0.290 -7.131 7.470 1.00 0.00 ? 9 TRP B C 1 9
+ ATOM 192 O O . TRP B 1 9 ? -0.177 -6.010 7.665 1.00 0.00 ? 9 TRP B O 1 9
+ ATOM 193 C CB . TRP B 1 9 ? 2.469 -7.320 8.785 1.00 0.00 ? 9 TRP B CB 1 9
+ ATOM 194 C CG . TRP B 1 9 ? 1.742 -8.158 9.839 1.00 0.00 ? 9 TRP B CG 1 9
+ ATOM 195 C CD1 . TRP B 1 9 ? 1.924 -9.452 10.133 1.00 0.00 ? 9 TRP B CD1 1 9
+ ATOM 196 C CD2 . TRP B 1 9 ? 0.716 -7.748 10.733 1.00 0.00 ? 9 TRP B CD2 1 9
+ ATOM 197 N NE1 . TRP B 1 9 ? 1.083 -9.865 11.146 1.00 0.00 ? 9 TRP B NE1 1 9
+ ATOM 198 C CE2 . TRP B 1 9 ? 0.316 -8.768 11.521 1.00 0.00 ? 9 TRP B CE2 1 9
+ ATOM 199 C CE3 . TRP B 1 9 ? 0.127 -6.473 10.863 1.00 0.00 ? 9 TRP B CE3 1 9
+ ATOM 200 C CZ2 . TRP B 1 9 ? -0.679 -8.673 12.502 1.00 0.00 ? 9 TRP B CZ2 1 9
+ ATOM 201 C CZ3 . TRP B 1 9 ? -0.868 -6.378 11.843 1.00 0.00 ? 9 TRP B CZ3 1 9
+ ATOM 202 C CH2 . TRP B 1 9 ? -1.280 -7.428 12.654 1.00 0.00 ? 9 TRP B CH2 1 9
+HETATM 203 N N . DLE B 1 10 ? -0.434 -8.227 7.300 1.00 0.00 ? 10 DLE B N 1 10
+HETATM 204 C CA . DLE B 1 10 ? -1.886 -8.177 7.335 1.00 0.00 ? 10 DLE B CA 1 10
+HETATM 205 C CB . DLE B 1 10 ? -2.396 -8.406 8.759 1.00 0.00 ? 10 DLE B CB 1 10
+HETATM 206 C CG . DLE B 1 10 ? -3.919 -8.552 8.765 1.00 0.00 ? 10 DLE B CG 1 10
+HETATM 207 C CD1 . DLE B 1 10 ? -4.414 -9.077 10.115 1.00 0.00 ? 10 DLE B CD1 1 10
+HETATM 208 C CD2 . DLE B 1 10 ? -4.597 -7.237 8.378 1.00 0.00 ? 10 DLE B CD2 1 10
+HETATM 209 C C . DLE B 1 10 ? -2.450 -9.168 6.314 1.00 0.00 ? 10 DLE B C 1 10
+HETATM 210 O O . DLE B 1 10 ? -2.421 -10.377 6.535 1.00 0.00 ? 10 DLE B O 1 10
+ ATOM 211 N N . TRP B 1 11 ? -2.950 -8.617 5.218 1.00 0.00 ? 11 TRP B N 1 11
+ ATOM 212 C CA . TRP B 1 11 ? -3.520 -9.437 4.162 1.00 0.00 ? 11 TRP B CA 1 11
+ ATOM 213 C C . TRP B 1 11 ? -2.911 -8.986 2.832 1.00 0.00 ? 11 TRP B C 1 11
+ ATOM 214 O O . TRP B 1 11 ? -2.441 -7.856 2.713 1.00 0.00 ? 11 TRP B O 1 11
+ ATOM 215 C CB . TRP B 1 11 ? -5.049 -9.363 4.175 1.00 0.00 ? 11 TRP B CB 1 11
+ ATOM 216 C CG . TRP B 1 11 ? -5.685 -9.886 5.464 1.00 0.00 ? 11 TRP B CG 1 11
+ ATOM 217 C CD1 . TRP B 1 11 ? -5.430 -11.035 6.103 1.00 0.00 ? 11 TRP B CD1 1 11
+ ATOM 218 C CD2 . TRP B 1 11 ? -6.685 -9.267 6.263 1.00 0.00 ? 11 TRP B CD2 1 11
+ ATOM 219 N NE1 . TRP B 1 11 ? -6.203 -11.165 7.239 1.00 0.00 ? 11 TRP B NE1 1 11
+ ATOM 220 C CE2 . TRP B 1 11 ? -7.000 -10.031 7.331 1.00 0.00 ? 11 TRP B CE2 1 11
+ ATOM 221 C CE3 . TRP B 1 11 ? -7.326 -8.027 6.059 1.00 0.00 ? 11 TRP B CE3 1 11
+ ATOM 222 C CZ2 . TRP B 1 11 ? -7.950 -9.688 8.301 1.00 0.00 ? 11 TRP B CZ2 1 11
+ ATOM 223 C CZ3 . TRP B 1 11 ? -8.276 -7.685 7.028 1.00 0.00 ? 11 TRP B CZ3 1 11
+ ATOM 224 C CH2 . TRP B 1 11 ? -8.600 -8.471 8.127 1.00 0.00 ? 11 TRP B CH2 1 11
+HETATM 225 N N . DLE B 1 12 ? -2.941 -9.893 1.867 1.00 0.00 ? 12 DLE B N 1 12
+HETATM 226 C CA . DLE B 1 12 ? -2.398 -9.603 0.550 1.00 0.00 ? 12 DLE B CA 1 12
+HETATM 227 C CB . DLE B 1 12 ? -3.462 -9.819 -0.527 1.00 0.00 ? 12 DLE B CB 1 12
+HETATM 228 C CG . DLE B 1 12 ? -4.741 -9.056 -0.177 1.00 0.00 ? 12 DLE B CG 1 12
+HETATM 229 C CD1 . DLE B 1 12 ? -4.559 -7.552 -0.386 1.00 0.00 ? 12 DLE B CD1 1 12
+HETATM 230 C CD2 . DLE B 1 12 ? -5.937 -9.603 -0.960 1.00 0.00 ? 12 DLE B CD2 1 12
+HETATM 231 C C . DLE B 1 12 ? -1.128 -10.429 0.334 1.00 0.00 ? 12 DLE B C 1 12
+HETATM 232 O O . DLE B 1 12 ? -1.199 -11.583 -0.085 1.00 0.00 ? 12 DLE B O 1 12
+ ATOM 233 N N . TRP B 1 13 ? 0.002 -9.805 0.629 1.00 0.00 ? 13 TRP B N 1 13
+ ATOM 234 C CA . TRP B 1 13 ? 1.286 -10.468 0.472 1.00 0.00 ? 13 TRP B CA 1 13
+ ATOM 235 C C . TRP B 1 13 ? 2.197 -10.010 1.613 1.00 0.00 ? 13 TRP B C 1 13
+ ATOM 236 O O . TRP B 1 13 ? 1.996 -8.939 2.181 1.00 0.00 ? 13 TRP B O 1 13
+ ATOM 237 C CB . TRP B 1 13 ? 1.878 -10.197 -0.912 1.00 0.00 ? 13 TRP B CB 1 13
+ ATOM 238 C CG . TRP B 1 13 ? 1.078 -10.811 -2.062 1.00 0.00 ? 13 TRP B CG 1 13
+ ATOM 239 C CD1 . TRP B 1 13 ? 1.196 -12.040 -2.585 1.00 0.00 ? 13 TRP B CD1 1 13
+ ATOM 240 C CD2 . TRP B 1 13 ? 0.038 -10.215 -2.826 1.00 0.00 ? 13 TRP B CD2 1 13
+ ATOM 241 N NE1 . TRP B 1 13 ? 0.300 -12.239 -3.616 1.00 0.00 ? 13 TRP B NE1 1 13
+ ATOM 242 C CE2 . TRP B 1 13 ? -0.434 -11.068 -3.761 1.00 0.00 ? 13 TRP B CE2 1 13
+ ATOM 243 C CE3 . TRP B 1 13 ? -0.502 -8.918 -2.705 1.00 0.00 ? 13 TRP B CE3 1 13
+ ATOM 244 C CZ2 . TRP B 1 13 ? -1.459 -10.767 -4.666 1.00 0.00 ? 13 TRP B CZ2 1 13
+ ATOM 245 C CZ3 . TRP B 1 13 ? -1.528 -8.618 -3.610 1.00 0.00 ? 13 TRP B CZ3 1 13
+ ATOM 246 C CH2 . TRP B 1 13 ? -2.013 -9.496 -4.572 1.00 0.00 ? 13 TRP B CH2 1 13
+HETATM 247 N N . DLE B 1 14 ? 3.182 -10.845 1.912 1.00 0.00 ? 14 DLE B N 1 14
+HETATM 248 C CA . DLE B 1 14 ? 4.124 -10.540 2.975 1.00 0.00 ? 14 DLE B CA 1 14
+HETATM 249 C CB . DLE B 1 14 ? 5.555 -10.519 2.432 1.00 0.00 ? 14 DLE B CB 1 14
+HETATM 250 C CG . DLE B 1 14 ? 5.783 -9.277 1.568 1.00 0.00 ? 14 DLE B CG 1 14
+HETATM 251 C CD1 . DLE B 1 14 ? 6.347 -8.125 2.403 1.00 0.00 ? 14 DLE B CD1 1 14
+HETATM 252 C CD2 . DLE B 1 14 ? 6.670 -9.602 0.364 1.00 0.00 ? 14 DLE B CD2 1 14
+HETATM 253 C C . DLE B 1 14 ? 3.921 -11.521 4.131 1.00 0.00 ? 14 DLE B C 1 14
+HETATM 254 O O . DLE B 1 14 ? 4.350 -12.671 4.056 1.00 0.00 ? 14 DLE B O 1 14
+ ATOM 255 N N . TRP B 1 15 ? 3.265 -11.030 5.172 1.00 0.00 ? 15 TRP B N 1 15
+ ATOM 256 C CA . TRP B 1 15 ? 2.998 -11.850 6.342 1.00 0.00 ? 15 TRP B CA 1 15
+ ATOM 257 C C . TRP B 1 15 ? 1.587 -11.523 6.837 1.00 0.00 ? 15 TRP B C 1 15
+ ATOM 258 O O . TRP B 1 15 ? 0.979 -10.552 6.391 1.00 0.00 ? 15 TRP B O 1 15
+ ATOM 259 C CB . TRP B 1 15 ? 4.071 -11.642 7.414 1.00 0.00 ? 15 TRP B CB 1 15
+ ATOM 260 C CG . TRP B 1 15 ? 5.496 -11.908 6.927 1.00 0.00 ? 15 TRP B CG 1 15
+ ATOM 261 C CD1 . TRP B 1 15 ? 6.146 -13.079 6.875 1.00 0.00 ? 15 TRP B CD1 1 15
+ ATOM 262 C CD2 . TRP B 1 15 ? 6.441 -10.972 6.424 1.00 0.00 ? 15 TRP B CD2 1 15
+ ATOM 263 N NE1 . TRP B 1 15 ? 7.424 -12.927 6.376 1.00 0.00 ? 15 TRP B NE1 1 15
+ ATOM 264 C CE2 . TRP B 1 15 ? 7.601 -11.578 6.091 1.00 0.00 ? 15 TRP B CE2 1 15
+ ATOM 265 C CE3 . TRP B 1 15 ? 6.290 -9.580 6.254 1.00 0.00 ? 15 TRP B CE3 1 15
+ ATOM 266 C CZ2 . TRP B 1 15 ? 8.721 -10.921 5.568 1.00 0.00 ? 15 TRP B CZ2 1 15
+ ATOM 267 C CZ3 . TRP B 1 15 ? 7.409 -8.923 5.731 1.00 0.00 ? 15 TRP B CZ3 1 15
+ ATOM 268 C CH2 . TRP B 1 15 ? 8.603 -9.548 5.388 1.00 0.00 ? 15 TRP B CH2 1 15
+HETATM 269 C CA . ETA B 1 16 ? -0.219 -12.167 8.311 1.00 0.00 ? 16 ETA B CA 1 16
+HETATM 270 N N . ETA B 1 16 ? 1.109 -12.354 7.751 1.00 0.00 ? 16 ETA B N 1 16
+HETATM 271 C CB . ETA B 1 16 ? -1.221 -13.041 7.554 1.00 0.00 ? 16 ETA B CB 1 16
+HETATM 272 O O . ETA B 1 16 ? -1.280 -12.708 6.169 1.00 0.00 ? 16 ETA B O 1 16
+HETATM 273 C C . FVA A 1 1 ? -3.645 0.293 3.490 1.00 0.00 ? 1 FVA A C 2 1
+HETATM 274 N N . FVA A 1 1 ? -2.419 -0.231 1.455 1.00 0.00 ? 1 FVA A N 2 1
+HETATM 275 O O . FVA A 1 1 ? -4.083 -0.770 3.929 1.00 0.00 ? 1 FVA A O 2 1
+HETATM 276 C CA . FVA A 1 1 ? -3.542 0.526 1.982 1.00 0.00 ? 1 FVA A CA 2 1
+HETATM 277 C CB . FVA A 1 1 ? -4.821 0.156 1.231 1.00 0.00 ? 1 FVA A CB 2 1
+HETATM 278 C CG1 . FVA A 1 1 ? -6.001 1.007 1.704 1.00 0.00 ? 1 FVA A CG1 2 1
+HETATM 279 C CG2 . FVA A 1 1 ? -4.625 0.281 -0.282 1.00 0.00 ? 1 FVA A CG2 2 1
+HETATM 280 O O1 . FVA A 1 1 ? -1.109 1.590 1.129 1.00 0.00 ? 1 FVA A O1 2 1
+HETATM 281 C CN . FVA A 1 1 ? -1.304 0.377 1.077 1.00 0.00 ? 1 FVA A CN 2 1
+ ATOM 282 N N . GLY A 1 2 ? -3.234 1.302 4.243 1.00 0.00 ? 2 GLY A N 2 2
+ ATOM 283 C CA . GLY A 1 2 ? -3.276 1.221 5.693 1.00 0.00 ? 2 GLY A CA 2 2
+ ATOM 284 C C . GLY A 1 2 ? -2.392 2.297 6.328 1.00 0.00 ? 2 GLY A C 2 2
+ ATOM 285 O O . GLY A 1 2 ? -2.843 3.419 6.556 1.00 0.00 ? 2 GLY A O 2 2
+ ATOM 286 N N . ALA A 1 3 ? -1.153 1.917 6.597 1.00 0.00 ? 3 ALA A N 2 3
+ ATOM 287 C CA . ALA A 1 3 ? -0.202 2.835 7.202 1.00 0.00 ? 3 ALA A CA 2 3
+ ATOM 288 C C . ALA A 1 3 ? 1.202 2.524 6.684 1.00 0.00 ? 3 ALA A C 2 3
+ ATOM 289 O O . ALA A 1 3 ? 1.513 1.374 6.374 1.00 0.00 ? 3 ALA A O 2 3
+ ATOM 290 C CB . ALA A 1 3 ? -0.297 2.737 8.725 1.00 0.00 ? 3 ALA A CB 2 3
+HETATM 291 N N . DLE A 1 4 ? 2.014 3.568 6.604 1.00 0.00 ? 4 DLE A N 2 4
+HETATM 292 C CA . DLE A 1 4 ? 3.380 3.419 6.129 1.00 0.00 ? 4 DLE A CA 2 4
+HETATM 293 C CB . DLE A 1 4 ? 4.358 3.403 7.305 1.00 0.00 ? 4 DLE A CB 2 4
+HETATM 294 C CG . DLE A 1 4 ? 5.793 3.222 6.807 1.00 0.00 ? 4 DLE A CG 2 4
+HETATM 295 C CD1 . DLE A 1 4 ? 6.539 4.559 6.784 1.00 0.00 ? 4 DLE A CD1 2 4
+HETATM 296 C CD2 . DLE A 1 4 ? 6.532 2.167 7.632 1.00 0.00 ? 4 DLE A CD2 2 4
+HETATM 297 C C . DLE A 1 4 ? 3.678 4.510 5.098 1.00 0.00 ? 4 DLE A C 2 4
+HETATM 298 O O . DLE A 1 4 ? 3.452 5.691 5.356 1.00 0.00 ? 4 DLE A O 2 4
+ ATOM 299 N N . ALA A 1 5 ? 4.180 4.074 3.952 1.00 0.00 ? 5 ALA A N 2 5
+ ATOM 300 C CA . ALA A 1 5 ? 4.512 4.998 2.881 1.00 0.00 ? 5 ALA A CA 2 5
+ ATOM 301 C C . ALA A 1 5 ? 3.693 4.646 1.638 1.00 0.00 ? 5 ALA A C 2 5
+ ATOM 302 O O . ALA A 1 5 ? 3.752 3.519 1.150 1.00 0.00 ? 5 ALA A O 2 5
+ ATOM 303 C CB . ALA A 1 5 ? 6.018 4.956 2.617 1.00 0.00 ? 5 ALA A CB 2 5
+HETATM 304 N N . DVA A 1 6 ? 2.946 5.631 1.161 1.00 0.00 ? 6 DVA A N 2 6
+HETATM 305 C CA . DVA A 1 6 ? 2.116 5.439 -0.017 1.00 0.00 ? 6 DVA A CA 2 6
+HETATM 306 C CB . DVA A 1 6 ? 2.849 5.942 -1.262 1.00 0.00 ? 6 DVA A CB 2 6
+HETATM 307 C CG1 . DVA A 1 6 ? 4.195 5.235 -1.429 1.00 0.00 ? 6 DVA A CG1 2 6
+HETATM 308 C CG2 . DVA A 1 6 ? 1.982 5.778 -2.511 1.00 0.00 ? 6 DVA A CG2 2 6
+HETATM 309 C C . DVA A 1 6 ? 0.765 6.125 0.200 1.00 0.00 ? 6 DVA A C 2 6
+HETATM 310 O O . DVA A 1 6 ? 0.653 7.341 0.057 1.00 0.00 ? 6 DVA A O 2 6
+ ATOM 311 N N . VAL A 1 7 ? -0.226 5.314 0.541 1.00 0.00 ? 7 VAL A N 2 7
+ ATOM 312 C CA . VAL A 1 7 ? -1.565 5.828 0.778 1.00 0.00 ? 7 VAL A CA 2 7
+ ATOM 313 C C . VAL A 1 7 ? -2.076 5.303 2.121 1.00 0.00 ? 7 VAL A C 2 7
+ ATOM 314 O O . VAL A 1 7 ? -1.803 4.163 2.491 1.00 0.00 ? 7 VAL A O 2 7
+ ATOM 315 C CB . VAL A 1 7 ? -2.480 5.465 -0.393 1.00 0.00 ? 7 VAL A CB 2 7
+ ATOM 316 C CG1 . VAL A 1 7 ? -1.968 6.079 -1.698 1.00 0.00 ? 7 VAL A CG1 2 7
+ ATOM 317 C CG2 . VAL A 1 7 ? -2.630 3.948 -0.522 1.00 0.00 ? 7 VAL A CG2 2 7
+HETATM 318 N N . DVA A 1 8 ? -2.810 6.161 2.815 1.00 0.00 ? 8 DVA A N 2 8
+HETATM 319 C CA . DVA A 1 8 ? -3.363 5.798 4.108 1.00 0.00 ? 8 DVA A CA 2 8
+HETATM 320 C CB . DVA A 1 8 ? -4.874 5.593 3.993 1.00 0.00 ? 8 DVA A CB 2 8
+HETATM 321 C CG1 . DVA A 1 8 ? -5.204 4.514 2.959 1.00 0.00 ? 8 DVA A CG1 2 8
+HETATM 322 C CG2 . DVA A 1 8 ? -5.488 5.255 5.353 1.00 0.00 ? 8 DVA A CG2 2 8
+HETATM 323 C C . DVA A 1 8 ? -2.982 6.864 5.138 1.00 0.00 ? 8 DVA A C 2 8
+HETATM 324 O O . DVA A 1 8 ? -3.071 8.059 4.862 1.00 0.00 ? 8 DVA A O 2 8
+ ATOM 325 N N . TRP A 1 9 ? -2.565 6.392 6.304 1.00 0.00 ? 9 TRP A N 2 9
+ ATOM 326 C CA . TRP A 1 9 ? -2.170 7.290 7.375 1.00 0.00 ? 9 TRP A CA 2 9
+ ATOM 327 C C . TRP A 1 9 ? -0.678 7.080 7.643 1.00 0.00 ? 9 TRP A C 2 9
+ ATOM 328 O O . TRP A 1 9 ? -0.264 5.995 8.050 1.00 0.00 ? 9 TRP A O 2 9
+ ATOM 329 C CB . TRP A 1 9 ? -3.036 7.075 8.618 1.00 0.00 ? 9 TRP A CB 2 9
+ ATOM 330 C CG . TRP A 1 9 ? -2.637 7.943 9.814 1.00 0.00 ? 9 TRP A CG 2 9
+ ATOM 331 C CD1 . TRP A 1 9 ? -3.040 9.188 10.100 1.00 0.00 ? 9 TRP A CD1 2 9
+ ATOM 332 C CD2 . TRP A 1 9 ? -1.754 7.618 10.878 1.00 0.00 ? 9 TRP A CD2 2 9
+ ATOM 333 N NE1 . TRP A 1 9 ? -2.465 9.651 11.266 1.00 0.00 ? 9 TRP A NE1 2 9
+ ATOM 334 C CE2 . TRP A 1 9 ? -1.645 8.639 11.755 1.00 0.00 ? 9 TRP A CE2 2 9
+ ATOM 335 C CE3 . TRP A 1 9 ? -1.037 6.421 11.086 1.00 0.00 ? 9 TRP A CE3 2 9
+ ATOM 336 C CZ2 . TRP A 1 9 ? -0.850 8.620 12.906 1.00 0.00 ? 9 TRP A CZ2 2 9
+ ATOM 337 C CZ3 . TRP A 1 9 ? -0.241 6.401 12.238 1.00 0.00 ? 9 TRP A CZ3 2 9
+ ATOM 338 C CH2 . TRP A 1 9 ? -0.131 7.453 13.140 1.00 0.00 ? 9 TRP A CH2 2 9
+HETATM 339 N N . DLE A 1 10 ? 0.088 8.134 7.404 1.00 0.00 ? 10 DLE A N 2 10
+HETATM 340 C CA . DLE A 1 10 ? 1.525 8.078 7.613 1.00 0.00 ? 10 DLE A CA 2 10
+HETATM 341 C CB . DLE A 1 10 ? 1.851 8.134 9.107 1.00 0.00 ? 10 DLE A CB 2 10
+HETATM 342 C CG . DLE A 1 10 ? 3.364 8.180 9.323 1.00 0.00 ? 10 DLE A CG 2 10
+HETATM 343 C CD1 . DLE A 1 10 ? 3.700 8.512 10.779 1.00 0.00 ? 10 DLE A CD1 2 10
+HETATM 344 C CD2 . DLE A 1 10 ? 4.023 6.877 8.866 1.00 0.00 ? 10 DLE A CD2 2 10
+HETATM 345 C C . DLE A 1 10 ? 2.198 9.182 6.795 1.00 0.00 ? 10 DLE A C 2 10
+HETATM 346 O O . DLE A 1 10 ? 2.225 10.339 7.212 1.00 0.00 ? 10 DLE A O 2 10
+ ATOM 347 N N . TRP A 1 11 ? 2.726 8.787 5.647 1.00 0.00 ? 11 TRP A N 2 11
+ ATOM 348 C CA . TRP A 1 11 ? 3.397 9.728 4.768 1.00 0.00 ? 11 TRP A CA 2 11
+ ATOM 349 C C . TRP A 1 11 ? 3.043 9.362 3.325 1.00 0.00 ? 11 TRP A C 2 11
+ ATOM 350 O O . TRP A 1 11 ? 2.628 8.237 3.049 1.00 0.00 ? 11 TRP A O 2 11
+ ATOM 351 C CB . TRP A 1 11 ? 4.905 9.742 5.028 1.00 0.00 ? 11 TRP A CB 2 11
+ ATOM 352 C CG . TRP A 1 11 ? 5.291 10.252 6.418 1.00 0.00 ? 11 TRP A CG 2 11
+ ATOM 353 C CD1 . TRP A 1 11 ? 4.921 11.396 7.010 1.00 0.00 ? 11 TRP A CD1 2 11
+ ATOM 354 C CD2 . TRP A 1 11 ? 6.124 9.624 7.383 1.00 0.00 ? 11 TRP A CD2 2 11
+ ATOM 355 N NE1 . TRP A 1 11 ? 5.469 11.514 8.270 1.00 0.00 ? 11 TRP A NE1 2 11
+ ATOM 356 C CE2 . TRP A 1 11 ? 6.236 10.378 8.498 1.00 0.00 ? 11 TRP A CE2 2 11
+ ATOM 357 C CE3 . TRP A 1 11 ? 6.792 8.386 7.289 1.00 0.00 ? 11 TRP A CE3 2 11
+ ATOM 358 C CZ2 . TRP A 1 11 ? 6.990 10.025 9.624 1.00 0.00 ? 11 TRP A CZ2 2 11
+ ATOM 359 C CZ3 . TRP A 1 11 ? 7.547 8.034 8.415 1.00 0.00 ? 11 TRP A CZ3 2 11
+ ATOM 360 C CH2 . TRP A 1 11 ? 7.661 8.810 9.564 1.00 0.00 ? 11 TRP A CH2 2 11
+HETATM 361 N N . DLE A 1 12 ? 3.221 10.333 2.441 1.00 0.00 ? 12 DLE A N 2 12
+HETATM 362 C CA . DLE A 1 12 ? 2.926 10.128 1.033 1.00 0.00 ? 12 DLE A CA 2 12
+HETATM 363 C CB . DLE A 1 12 ? 4.132 10.510 0.171 1.00 0.00 ? 12 DLE A CB 2 12
+HETATM 364 C CG . DLE A 1 12 ? 5.409 9.872 0.724 1.00 0.00 ? 12 DLE A CG 2 12
+HETATM 365 C CD1 . DLE A 1 12 ? 5.375 8.351 0.563 1.00 0.00 ? 12 DLE A CD1 2 12
+HETATM 366 C CD2 . DLE A 1 12 ? 6.652 10.490 0.082 1.00 0.00 ? 12 DLE A CD2 2 12
+HETATM 367 C C . DLE A 1 12 ? 1.647 10.885 0.669 1.00 0.00 ? 12 DLE A C 2 12
+HETATM 368 O O . DLE A 1 12 ? 1.685 12.086 0.408 1.00 0.00 ? 12 DLE A O 2 12
+ ATOM 369 N N . TRP A 1 13 ? 0.545 10.149 0.663 1.00 0.00 ? 13 TRP A N 2 13
+ ATOM 370 C CA . TRP A 1 13 ? -0.744 10.736 0.334 1.00 0.00 ? 13 TRP A CA 2 13
+ ATOM 371 C C . TRP A 1 13 ? -1.788 10.148 1.287 1.00 0.00 ? 13 TRP A C 2 13
+ ATOM 372 O O . TRP A 1 13 ? -1.517 9.170 1.982 1.00 0.00 ? 13 TRP A O 2 13
+ ATOM 373 C CB . TRP A 1 13 ? -1.087 10.515 -1.139 1.00 0.00 ? 13 TRP A CB 2 13
+ ATOM 374 C CG . TRP A 1 13 ? -0.191 11.287 -2.110 1.00 0.00 ? 13 TRP A CG 2 13
+ ATOM 375 C CD1 . TRP A 1 13 ? -0.359 12.532 -2.577 1.00 0.00 ? 13 TRP A CD1 2 13
+ ATOM 376 C CD2 . TRP A 1 13 ? 1.014 10.853 -2.727 1.00 0.00 ? 13 TRP A CD2 2 13
+ ATOM 377 N NE1 . TRP A 1 13 ? 0.658 12.892 -3.437 1.00 0.00 ? 13 TRP A NE1 2 13
+ ATOM 378 C CE2 . TRP A 1 13 ? 1.529 11.812 -3.525 1.00 0.00 ? 13 TRP A CE2 2 13
+ ATOM 379 C CE3 . TRP A 1 13 ? 1.668 9.611 -2.591 1.00 0.00 ? 13 TRP A CE3 2 13
+ ATOM 380 C CZ2 . TRP A 1 13 ? 2.709 11.682 -4.267 1.00 0.00 ? 13 TRP A CZ2 2 13
+ ATOM 381 C CZ3 . TRP A 1 13 ? 2.848 9.481 -3.333 1.00 0.00 ? 13 TRP A CZ3 2 13
+ ATOM 382 C CH2 . TRP A 1 13 ? 3.377 10.468 -4.154 1.00 0.00 ? 13 TRP A CH2 2 13
+HETATM 383 N N . DLE A 1 14 ? -2.957 10.769 1.287 1.00 0.00 ? 14 DLE A N 2 14
+HETATM 384 C CA . DLE A 1 14 ? -4.043 10.318 2.142 1.00 0.00 ? 14 DLE A CA 2 14
+HETATM 385 C CB . DLE A 1 14 ? -5.360 10.284 1.363 1.00 0.00 ? 14 DLE A CB 2 14
+HETATM 386 C CG . DLE A 1 14 ? -5.294 9.241 0.246 1.00 0.00 ? 14 DLE A CG 2 14
+HETATM 387 C CD1 . DLE A 1 14 ? -5.760 7.872 0.745 1.00 0.00 ? 14 DLE A CD1 2 14
+HETATM 388 C CD2 . DLE A 1 14 ? -6.081 9.702 -0.982 1.00 0.00 ? 14 DLE A CD2 2 14
+HETATM 389 C C . DLE A 1 14 ? -4.094 11.193 3.396 1.00 0.00 ? 14 DLE A C 2 14
+HETATM 390 O O . DLE A 1 14 ? -4.790 12.207 3.422 1.00 0.00 ? 14 DLE A O 2 14
+ ATOM 391 N N . TRP A 1 15 ? -3.350 10.768 4.406 1.00 0.00 ? 15 TRP A N 2 15
+ ATOM 392 C CA . TRP A 1 15 ? -3.302 11.499 5.661 1.00 0.00 ? 15 TRP A CA 2 15
+ ATOM 393 C C . TRP A 1 15 ? -1.867 11.440 6.188 1.00 0.00 ? 15 TRP A C 2 15
+ ATOM 394 O O . TRP A 1 15 ? -1.204 10.410 6.079 1.00 0.00 ? 15 TRP A O 2 15
+ ATOM 395 C CB . TRP A 1 15 ? -4.327 10.952 6.655 1.00 0.00 ? 15 TRP A CB 2 15
+ ATOM 396 C CG . TRP A 1 15 ? -5.779 11.273 6.292 1.00 0.00 ? 15 TRP A CG 2 15
+ ATOM 397 C CD1 . TRP A 1 15 ? -6.480 12.375 6.595 1.00 0.00 ? 15 TRP A CD1 2 15
+ ATOM 398 C CD2 . TRP A 1 15 ? -6.697 10.477 5.557 1.00 0.00 ? 15 TRP A CD2 2 15
+ ATOM 399 N NE1 . TRP A 1 15 ? -7.765 12.309 6.096 1.00 0.00 ? 15 TRP A NE1 2 15
+ ATOM 400 C CE2 . TRP A 1 15 ? -7.892 11.092 5.435 1.00 0.00 ? 15 TRP A CE2 2 15
+ ATOM 401 C CE3 . TRP A 1 15 ? -6.490 9.203 4.988 1.00 0.00 ? 15 TRP A CE3 2 15
+ ATOM 402 C CZ2 . TRP A 1 15 ? -8.998 10.557 4.764 1.00 0.00 ? 15 TRP A CZ2 2 15
+ ATOM 403 C CZ3 . TRP A 1 15 ? -7.596 8.668 4.316 1.00 0.00 ? 15 TRP A CZ3 2 15
+ ATOM 404 C CH2 . TRP A 1 15 ? -8.827 9.303 4.192 1.00 0.00 ? 15 TRP A CH2 2 15
+HETATM 405 C CA . ETA A 1 16 ? -0.085 12.646 7.294 1.00 0.00 ? 16 ETA A CA 2 16
+HETATM 406 N N . ETA A 1 16 ? -1.429 12.558 6.749 1.00 0.00 ? 16 ETA A N 2 16
+HETATM 407 C CB . ETA A 1 16 ? -0.035 11.935 8.648 1.00 0.00 ? 16 ETA A CB 2 16
+HETATM 408 O O . ETA A 1 16 ? 1.292 11.855 9.160 1.00 0.00 ? 16 ETA A O 2 16
+HETATM 409 C C . FVA B 1 1 ? 3.603 -0.314 3.469 1.00 0.00 ? 1 FVA B C 2 1
+HETATM 410 N N . FVA B 1 1 ? 2.365 0.209 1.441 1.00 0.00 ? 1 FVA B N 2 1
+HETATM 411 O O . FVA B 1 1 ? 4.044 0.749 3.905 1.00 0.00 ? 1 FVA B O 2 1
+HETATM 412 C CA . FVA B 1 1 ? 3.491 -0.548 1.962 1.00 0.00 ? 1 FVA B CA 2 1
+HETATM 413 C CB . FVA B 1 1 ? 4.767 -0.178 1.203 1.00 0.00 ? 1 FVA B CB 2 1
+HETATM 414 C CG1 . FVA B 1 1 ? 5.949 -1.029 1.670 1.00 0.00 ? 1 FVA B CG1 2 1
+HETATM 415 C CG2 . FVA B 1 1 ? 4.562 -0.304 -0.308 1.00 0.00 ? 1 FVA B CG2 2 1
+HETATM 416 O O1 . FVA B 1 1 ? 1.053 -1.612 1.123 1.00 0.00 ? 1 FVA B O1 2 1
+HETATM 417 C CN . FVA B 1 1 ? 1.248 -0.399 1.069 1.00 0.00 ? 1 FVA B CN 2 1
+ ATOM 418 N N . GLY B 1 2 ? 3.196 -1.323 4.225 1.00 0.00 ? 2 GLY B N 2 2
+ ATOM 419 C CA . GLY B 1 2 ? 3.247 -1.241 5.675 1.00 0.00 ? 2 GLY B CA 2 2
+ ATOM 420 C C . GLY B 1 2 ? 2.367 -2.317 6.316 1.00 0.00 ? 2 GLY B C 2 2
+ ATOM 421 O O . GLY B 1 2 ? 2.819 -3.438 6.542 1.00 0.00 ? 2 GLY B O 2 2
+ ATOM 422 N N . ALA B 1 3 ? 1.129 -1.937 6.591 1.00 0.00 ? 3 ALA B N 2 3
+ ATOM 423 C CA . ALA B 1 3 ? 0.182 -2.855 7.202 1.00 0.00 ? 3 ALA B CA 2 3
+ ATOM 424 C C . ALA B 1 3 ? -1.225 -2.543 6.692 1.00 0.00 ? 3 ALA B C 2 3
+ ATOM 425 O O . ALA B 1 3 ? -1.538 -1.394 6.384 1.00 0.00 ? 3 ALA B O 2 3
+ ATOM 426 C CB . ALA B 1 3 ? 0.286 -2.756 8.725 1.00 0.00 ? 3 ALA B CB 2 3
+HETATM 427 N N . DLE B 1 4 ? -2.038 -3.587 6.618 1.00 0.00 ? 4 DLE B N 2 4
+HETATM 428 C CA . DLE B 1 4 ? -3.407 -3.439 6.151 1.00 0.00 ? 4 DLE B CA 2 4
+HETATM 429 C CB . DLE B 1 4 ? -4.377 -3.423 7.332 1.00 0.00 ? 4 DLE B CB 2 4
+HETATM 430 C CG . DLE B 1 4 ? -5.816 -3.242 6.842 1.00 0.00 ? 4 DLE B CG 2 4
+HETATM 431 C CD1 . DLE B 1 4 ? -6.561 -4.579 6.824 1.00 0.00 ? 4 DLE B CD1 2 4
+HETATM 432 C CD2 . DLE B 1 4 ? -6.550 -2.186 7.671 1.00 0.00 ? 4 DLE B CD2 2 4
+HETATM 433 C C . DLE B 1 4 ? -3.710 -4.530 5.122 1.00 0.00 ? 4 DLE B C 2 4
+HETATM 434 O O . DLE B 1 4 ? -3.483 -5.711 5.378 1.00 0.00 ? 4 DLE B O 2 4
+ ATOM 435 N N . ALA B 1 5 ? -4.219 -4.095 3.978 1.00 0.00 ? 5 ALA B N 2 5
+ ATOM 436 C CA . ALA B 1 5 ? -4.557 -5.020 2.909 1.00 0.00 ? 5 ALA B CA 2 5
+ ATOM 437 C C . ALA B 1 5 ? -3.745 -4.668 1.662 1.00 0.00 ? 5 ALA B C 2 5
+ ATOM 438 O O . ALA B 1 5 ? -3.807 -3.541 1.174 1.00 0.00 ? 5 ALA B O 2 5
+ ATOM 439 C CB . ALA B 1 5 ? -6.065 -4.978 2.655 1.00 0.00 ? 5 ALA B CB 2 5
+HETATM 440 N N . DVA B 1 6 ? -3.001 -5.653 1.181 1.00 0.00 ? 6 DVA B N 2 6
+HETATM 441 C CA . DVA B 1 6 ? -2.178 -5.462 -0.002 1.00 0.00 ? 6 DVA B CA 2 6
+HETATM 442 C CB . DVA B 1 6 ? -2.919 -5.966 -1.242 1.00 0.00 ? 6 DVA B CB 2 6
+HETATM 443 C CG1 . DVA B 1 6 ? -4.265 -5.258 -1.402 1.00 0.00 ? 6 DVA B CG1 2 6
+HETATM 444 C CG2 . DVA B 1 6 ? -2.059 -5.802 -2.497 1.00 0.00 ? 6 DVA B CG2 2 6
+HETATM 445 C C . DVA B 1 6 ? -0.826 -6.147 0.208 1.00 0.00 ? 6 DVA B C 2 6
+HETATM 446 O O . DVA B 1 6 ? -0.714 -7.364 0.065 1.00 0.00 ? 6 DVA B O 2 6
+ ATOM 447 N N . VAL B 1 7 ? 0.167 -5.337 0.543 1.00 0.00 ? 7 VAL B N 2 7
+ ATOM 448 C CA . VAL B 1 7 ? 1.507 -5.850 0.772 1.00 0.00 ? 7 VAL B CA 2 7
+ ATOM 449 C C . VAL B 1 7 ? 2.026 -5.325 2.111 1.00 0.00 ? 7 VAL B C 2 7
+ ATOM 450 O O . VAL B 1 7 ? 1.755 -4.184 2.483 1.00 0.00 ? 7 VAL B O 2 7
+ ATOM 451 C CB . VAL B 1 7 ? 2.415 -5.488 -0.405 1.00 0.00 ? 7 VAL B CB 2 7
+ ATOM 452 C CG1 . VAL B 1 7 ? 1.896 -6.102 -1.706 1.00 0.00 ? 7 VAL B CG1 2 7
+ ATOM 453 C CG2 . VAL B 1 7 ? 2.565 -3.971 -0.536 1.00 0.00 ? 7 VAL B CG2 2 7
+HETATM 454 N N . DVA B 1 8 ? 2.764 -6.183 2.801 1.00 0.00 ? 8 DVA B N 2 8
+HETATM 455 C CA . DVA B 1 8 ? 3.325 -5.819 4.092 1.00 0.00 ? 8 DVA B CA 2 8
+HETATM 456 C CB . DVA B 1 8 ? 4.836 -5.614 3.967 1.00 0.00 ? 8 DVA B CB 2 8
+HETATM 457 C CG1 . DVA B 1 8 ? 5.159 -4.535 2.931 1.00 0.00 ? 8 DVA B CG1 2 8
+HETATM 458 C CG2 . DVA B 1 8 ? 5.457 -5.275 5.323 1.00 0.00 ? 8 DVA B CG2 2 8
+HETATM 459 C C . DVA B 1 8 ? 2.950 -6.885 5.124 1.00 0.00 ? 8 DVA B C 2 8
+HETATM 460 O O . DVA B 1 8 ? 3.037 -8.079 4.848 1.00 0.00 ? 8 DVA B O 2 8
+ ATOM 461 N N . TRP B 1 9 ? 2.539 -6.412 6.292 1.00 0.00 ? 9 TRP B N 2 9
+ ATOM 462 C CA . TRP B 1 9 ? 2.151 -7.309 7.366 1.00 0.00 ? 9 TRP B CA 2 9
+ ATOM 463 C C . TRP B 1 9 ? 0.661 -7.099 7.643 1.00 0.00 ? 9 TRP B C 2 9
+ ATOM 464 O O . TRP B 1 9 ? 0.248 -6.014 8.052 1.00 0.00 ? 9 TRP B O 2 9
+ ATOM 465 C CB . TRP B 1 9 ? 3.024 -7.094 8.604 1.00 0.00 ? 9 TRP B CB 2 9
+ ATOM 466 C CG . TRP B 1 9 ? 2.632 -7.961 9.802 1.00 0.00 ? 9 TRP B CG 2 9
+ ATOM 467 C CD1 . TRP B 1 9 ? 3.036 -9.206 10.086 1.00 0.00 ? 9 TRP B CD1 2 9
+ ATOM 468 C CD2 . TRP B 1 9 ? 1.755 -7.635 10.872 1.00 0.00 ? 9 TRP B CD2 2 9
+ ATOM 469 N NE1 . TRP B 1 9 ? 2.468 -9.669 11.256 1.00 0.00 ? 9 TRP B NE1 2 9
+ ATOM 470 C CE2 . TRP B 1 9 ? 1.652 -8.656 11.749 1.00 0.00 ? 9 TRP B CE2 2 9
+ ATOM 471 C CE3 . TRP B 1 9 ? 1.039 -6.439 11.083 1.00 0.00 ? 9 TRP B CE3 2 9
+ ATOM 472 C CZ2 . TRP B 1 9 ? 0.863 -8.636 12.905 1.00 0.00 ? 9 TRP B CZ2 2 9
+ ATOM 473 C CZ3 . TRP B 1 9 ? 0.250 -6.418 12.240 1.00 0.00 ? 9 TRP B CZ3 2 9
+ ATOM 474 C CH2 . TRP B 1 9 ? 0.145 -7.470 13.142 1.00 0.00 ? 9 TRP B CH2 2 9
+HETATM 475 N N . DLE B 1 10 ? -0.107 -8.154 7.408 1.00 0.00 ? 10 DLE B N 2 10
+HETATM 476 C CA . DLE B 1 10 ? -1.543 -8.098 7.625 1.00 0.00 ? 10 DLE B CA 2 10
+HETATM 477 C CB . DLE B 1 10 ? -1.860 -8.153 9.121 1.00 0.00 ? 10 DLE B CB 2 10
+HETATM 478 C CG . DLE B 1 10 ? -3.372 -8.199 9.347 1.00 0.00 ? 10 DLE B CG 2 10
+HETATM 479 C CD1 . DLE B 1 10 ? -3.700 -8.530 10.805 1.00 0.00 ? 10 DLE B CD1 2 10
+HETATM 480 C CD2 . DLE B 1 10 ? -4.034 -6.896 8.892 1.00 0.00 ? 10 DLE B CD2 2 10
+HETATM 481 C C . DLE B 1 10 ? -2.221 -9.202 6.812 1.00 0.00 ? 10 DLE B C 2 10
+HETATM 482 O O . DLE B 1 10 ? -2.245 -10.359 7.230 1.00 0.00 ? 10 DLE B O 2 10
+ ATOM 483 N N . TRP B 1 11 ? -2.755 -8.807 5.667 1.00 0.00 ? 11 TRP B N 2 11
+ ATOM 484 C CA . TRP B 1 11 ? -3.432 -9.749 4.792 1.00 0.00 ? 11 TRP B CA 2 11
+ ATOM 485 C C . TRP B 1 11 ? -3.086 -9.383 3.347 1.00 0.00 ? 11 TRP B C 2 11
+ ATOM 486 O O . TRP B 1 11 ? -2.673 -8.259 3.069 1.00 0.00 ? 11 TRP B O 2 11
+ ATOM 487 C CB . TRP B 1 11 ? -4.938 -9.763 5.061 1.00 0.00 ? 11 TRP B CB 2 11
+ ATOM 488 C CG . TRP B 1 11 ? -5.316 -10.272 6.454 1.00 0.00 ? 11 TRP B CG 2 11
+ ATOM 489 C CD1 . TRP B 1 11 ? -4.942 -11.416 7.044 1.00 0.00 ? 11 TRP B CD1 2 11
+ ATOM 490 C CD2 . TRP B 1 11 ? -6.143 -9.643 7.423 1.00 0.00 ? 11 TRP B CD2 2 11
+ ATOM 491 N NE1 . TRP B 1 11 ? -5.483 -11.533 8.307 1.00 0.00 ? 11 TRP B NE1 2 11
+ ATOM 492 C CE2 . TRP B 1 11 ? -6.248 -10.396 8.539 1.00 0.00 ? 11 TRP B CE2 2 11
+ ATOM 493 C CE3 . TRP B 1 11 ? -6.812 -8.405 7.333 1.00 0.00 ? 11 TRP B CE3 2 11
+ ATOM 494 C CZ2 . TRP B 1 11 ? -6.996 -10.044 9.670 1.00 0.00 ? 11 TRP B CZ2 2 11
+ ATOM 495 C CZ3 . TRP B 1 11 ? -7.560 -8.053 8.463 1.00 0.00 ? 11 TRP B CZ3 2 11
+ ATOM 496 C CH2 . TRP B 1 11 ? -7.667 -8.828 9.612 1.00 0.00 ? 11 TRP B CH2 2 11
+HETATM 497 N N . DLE B 1 12 ? -3.269 -10.355 2.465 1.00 0.00 ? 12 DLE B N 2 12
+HETATM 498 C CA . DLE B 1 12 ? -2.982 -10.150 1.055 1.00 0.00 ? 12 DLE B CA 2 12
+HETATM 499 C CB . DLE B 1 12 ? -4.192 -10.532 0.200 1.00 0.00 ? 12 DLE B CB 2 12
+HETATM 500 C CG . DLE B 1 12 ? -5.466 -9.894 0.760 1.00 0.00 ? 12 DLE B CG 2 12
+HETATM 501 C CD1 . DLE B 1 12 ? -5.433 -8.374 0.599 1.00 0.00 ? 12 DLE B CD1 2 12
+HETATM 502 C CD2 . DLE B 1 12 ? -6.713 -10.513 0.126 1.00 0.00 ? 12 DLE B CD2 2 12
+HETATM 503 C C . DLE B 1 12 ? -1.705 -10.907 0.683 1.00 0.00 ? 12 DLE B C 2 12
+HETATM 504 O O . DLE B 1 12 ? -1.745 -12.109 0.424 1.00 0.00 ? 12 DLE B O 2 12
+ ATOM 505 N N . TRP B 1 13 ? -0.603 -10.172 0.671 1.00 0.00 ? 13 TRP B N 2 13
+ ATOM 506 C CA . TRP B 1 13 ? 0.684 -10.759 0.335 1.00 0.00 ? 13 TRP B CA 2 13
+ ATOM 507 C C . TRP B 1 13 ? 1.733 -10.170 1.281 1.00 0.00 ? 13 TRP B C 2 13
+ ATOM 508 O O . TRP B 1 13 ? 1.466 -9.192 1.978 1.00 0.00 ? 13 TRP B O 2 13
+ ATOM 509 C CB . TRP B 1 13 ? 1.018 -10.538 -1.141 1.00 0.00 ? 13 TRP B CB 2 13
+ ATOM 510 C CG . TRP B 1 13 ? 0.117 -11.311 -2.106 1.00 0.00 ? 13 TRP B CG 2 13
+ ATOM 511 C CD1 . TRP B 1 13 ? 0.283 -12.556 -2.573 1.00 0.00 ? 13 TRP B CD1 2 13
+ ATOM 512 C CD2 . TRP B 1 13 ? -1.092 -10.878 -2.715 1.00 0.00 ? 13 TRP B CD2 2 13
+ ATOM 513 N NE1 . TRP B 1 13 ? -0.739 -12.916 -3.427 1.00 0.00 ? 13 TRP B NE1 2 13
+ ATOM 514 C CE2 . TRP B 1 13 ? -1.611 -11.837 -3.511 1.00 0.00 ? 13 TRP B CE2 2 13
+ ATOM 515 C CE3 . TRP B 1 13 ? -1.745 -9.635 -2.577 1.00 0.00 ? 13 TRP B CE3 2 13
+ ATOM 516 C CZ2 . TRP B 1 13 ? -2.796 -11.707 -4.245 1.00 0.00 ? 13 TRP B CZ2 2 13
+ ATOM 517 C CZ3 . TRP B 1 13 ? -2.930 -9.505 -3.311 1.00 0.00 ? 13 TRP B CZ3 2 13
+ ATOM 518 C CH2 . TRP B 1 13 ? -3.463 -10.493 -4.130 1.00 0.00 ? 13 TRP B CH2 2 13
+HETATM 519 N N . DLE B 1 14 ? 2.903 -10.791 1.275 1.00 0.00 ? 14 DLE B N 2 14
+HETATM 520 C CA . DLE B 1 14 ? 3.993 -10.340 2.124 1.00 0.00 ? 14 DLE B CA 2 14
+HETATM 521 C CB . DLE B 1 14 ? 5.305 -10.306 1.337 1.00 0.00 ? 14 DLE B CB 2 14
+HETATM 522 C CG . DLE B 1 14 ? 5.233 -9.264 0.220 1.00 0.00 ? 14 DLE B CG 2 14
+HETATM 523 C CD1 . DLE B 1 14 ? 5.702 -7.894 0.715 1.00 0.00 ? 14 DLE B CD1 2 14
+HETATM 524 C CD2 . DLE B 1 14 ? 6.013 -9.725 -1.012 1.00 0.00 ? 14 DLE B CD2 2 14
+HETATM 525 C C . DLE B 1 14 ? 4.052 -11.214 3.378 1.00 0.00 ? 14 DLE B C 2 14
+HETATM 526 O O . DLE B 1 14 ? 4.748 -12.229 3.400 1.00 0.00 ? 14 DLE B O 2 14
+ ATOM 527 N N . TRP B 1 15 ? 3.313 -10.789 4.392 1.00 0.00 ? 15 TRP B N 2 15
+ ATOM 528 C CA . TRP B 1 15 ? 3.272 -11.520 5.647 1.00 0.00 ? 15 TRP B CA 2 15
+ ATOM 529 C C . TRP B 1 15 ? 1.841 -11.460 6.182 1.00 0.00 ? 15 TRP B C 2 15
+ ATOM 530 O O . TRP B 1 15 ? 1.177 -10.430 6.077 1.00 0.00 ? 15 TRP B O 2 15
+ ATOM 531 C CB . TRP B 1 15 ? 4.304 -10.972 6.635 1.00 0.00 ? 15 TRP B CB 2 15
+ ATOM 532 C CG . TRP B 1 15 ? 5.753 -11.293 6.264 1.00 0.00 ? 15 TRP B CG 2 15
+ ATOM 533 C CD1 . TRP B 1 15 ? 6.456 -12.395 6.563 1.00 0.00 ? 15 TRP B CD1 2 15
+ ATOM 534 C CD2 . TRP B 1 15 ? 6.667 -10.497 5.523 1.00 0.00 ? 15 TRP B CD2 2 15
+ ATOM 535 N NE1 . TRP B 1 15 ? 7.739 -12.329 6.057 1.00 0.00 ? 15 TRP B NE1 2 15
+ ATOM 536 C CE2 . TRP B 1 15 ? 7.861 -11.113 5.395 1.00 0.00 ? 15 TRP B CE2 2 15
+ ATOM 537 C CE3 . TRP B 1 15 ? 6.457 -9.223 4.954 1.00 0.00 ? 15 TRP B CE3 2 15
+ ATOM 538 C CZ2 . TRP B 1 15 ? 8.964 -10.578 4.717 1.00 0.00 ? 15 TRP B CZ2 2 15
+ ATOM 539 C CZ3 . TRP B 1 15 ? 7.559 -8.688 4.276 1.00 0.00 ? 15 TRP B CZ3 2 15
+ ATOM 540 C CH2 . TRP B 1 15 ? 8.789 -9.324 4.146 1.00 0.00 ? 15 TRP B CH2 2 15
+HETATM 541 C CA . ETA B 1 16 ? 0.065 -12.665 7.300 1.00 0.00 ? 16 ETA B CA 2 16
+HETATM 542 N N . ETA B 1 16 ? 1.406 -12.578 6.747 1.00 0.00 ? 16 ETA B N 2 16
+HETATM 543 C CB . ETA B 1 16 ? 0.023 -11.954 8.654 1.00 0.00 ? 16 ETA B CB 2 16
+HETATM 544 O O . ETA B 1 16 ? -1.301 -11.873 9.173 1.00 0.00 ? 16 ETA B O 2 16
+HETATM 545 C C . FVA A 1 1 ? -3.599 0.106 3.491 1.00 0.00 ? 1 FVA A C 3 1
+HETATM 546 N N . FVA A 1 1 ? -2.333 -0.167 1.431 1.00 0.00 ? 1 FVA A N 3 1
+HETATM 547 O O . FVA A 1 1 ? -3.932 -1.030 3.827 1.00 0.00 ? 1 FVA A O 3 1
+HETATM 548 C CA . FVA A 1 1 ? -3.498 0.480 2.011 1.00 0.00 ? 1 FVA A CA 3 1
+HETATM 549 C CB . FVA A 1 1 ? -4.752 0.112 1.215 1.00 0.00 ? 1 FVA A CB 3 1
+HETATM 550 C CG1 . FVA A 1 1 ? -5.971 0.884 1.722 1.00 0.00 ? 1 FVA A CG1 3 1
+HETATM 551 C CG2 . FVA A 1 1 ? -4.539 0.346 -0.283 1.00 0.00 ? 1 FVA A CG2 3 1
+HETATM 552 O O1 . FVA A 1 1 ? -1.424 1.759 0.655 1.00 0.00 ? 1 FVA A O1 3 1
+HETATM 553 C CN . FVA A 1 1 ? -1.402 0.538 0.805 1.00 0.00 ? 1 FVA A CN 3 1
+ ATOM 554 N N . GLY A 1 2 ? -3.307 1.084 4.336 1.00 0.00 ? 2 GLY A N 3 2
+ ATOM 555 C CA . GLY A 1 2 ? -3.361 0.873 5.773 1.00 0.00 ? 2 GLY A CA 3 2
+ ATOM 556 C C . GLY A 1 2 ? -2.490 1.891 6.510 1.00 0.00 ? 2 GLY A C 3 2
+ ATOM 557 O O . GLY A 1 2 ? -2.989 2.907 6.993 1.00 0.00 ? 2 GLY A O 3 2
+ ATOM 558 N N . ALA A 1 3 ? -1.202 1.584 6.574 1.00 0.00 ? 3 ALA A N 3 3
+ ATOM 559 C CA . ALA A 1 3 ? -0.257 2.460 7.245 1.00 0.00 ? 3 ALA A CA 3 3
+ ATOM 560 C C . ALA A 1 3 ? 1.139 2.245 6.654 1.00 0.00 ? 3 ALA A C 3 3
+ ATOM 561 O O . ALA A 1 3 ? 1.506 1.122 6.313 1.00 0.00 ? 3 ALA A O 3 3
+ ATOM 562 C CB . ALA A 1 3 ? -0.298 2.200 8.751 1.00 0.00 ? 3 ALA A CB 3 3
+HETATM 563 N N . DLE A 1 4 ? 1.878 3.340 6.552 1.00 0.00 ? 4 DLE A N 3 4
+HETATM 564 C CA . DLE A 1 4 ? 3.224 3.284 6.008 1.00 0.00 ? 4 DLE A CA 3 4
+HETATM 565 C CB . DLE A 1 4 ? 4.257 3.527 7.111 1.00 0.00 ? 4 DLE A CB 3 4
+HETATM 566 C CG . DLE A 1 4 ? 5.670 3.247 6.593 1.00 0.00 ? 4 DLE A CG 3 4
+HETATM 567 C CD1 . DLE A 1 4 ? 6.385 4.549 6.224 1.00 0.00 ? 4 DLE A CD1 3 4
+HETATM 568 C CD2 . DLE A 1 4 ? 6.470 2.419 7.600 1.00 0.00 ? 4 DLE A CD2 3 4
+HETATM 569 C C . DLE A 1 4 ? 3.337 4.261 4.837 1.00 0.00 ? 4 DLE A C 3 4
+HETATM 570 O O . DLE A 1 4 ? 2.979 5.430 4.961 1.00 0.00 ? 4 DLE A O 3 4
+ ATOM 571 N N . ALA A 1 5 ? 3.838 3.745 3.723 1.00 0.00 ? 5 ALA A N 3 5
+ ATOM 572 C CA . ALA A 1 5 ? 4.003 4.556 2.529 1.00 0.00 ? 5 ALA A CA 3 5
+ ATOM 573 C C . ALA A 1 5 ? 3.008 4.095 1.463 1.00 0.00 ? 5 ALA A C 3 5
+ ATOM 574 O O . ALA A 1 5 ? 3.005 2.927 1.075 1.00 0.00 ? 5 ALA A O 3 5
+ ATOM 575 C CB . ALA A 1 5 ? 5.453 4.469 2.050 1.00 0.00 ? 5 ALA A CB 3 5
+HETATM 576 N N . DVA A 1 6 ? 2.187 5.036 1.020 1.00 0.00 ? 6 DVA A N 3 6
+HETATM 577 C CA . DVA A 1 6 ? 1.188 4.741 0.005 1.00 0.00 ? 6 DVA A CA 3 6
+HETATM 578 C CB . DVA A 1 6 ? 1.704 5.156 -1.374 1.00 0.00 ? 6 DVA A CB 3 6
+HETATM 579 C CG1 . DVA A 1 6 ? 3.046 4.487 -1.681 1.00 0.00 ? 6 DVA A CG1 3 6
+HETATM 580 C CG2 . DVA A 1 6 ? 0.674 4.846 -2.461 1.00 0.00 ? 6 DVA A CG2 3 6
+HETATM 581 C C . DVA A 1 6 ? -0.129 5.421 0.380 1.00 0.00 ? 6 DVA A C 3 6
+HETATM 582 O O . DVA A 1 6 ? -0.249 6.642 0.293 1.00 0.00 ? 6 DVA A O 3 6
+ ATOM 583 N N . VAL A 1 7 ? -1.087 4.601 0.789 1.00 0.00 ? 7 VAL A N 3 7
+ ATOM 584 C CA . VAL A 1 7 ? -2.392 5.108 1.177 1.00 0.00 ? 7 VAL A CA 3 7
+ ATOM 585 C C . VAL A 1 7 ? -2.671 4.727 2.632 1.00 0.00 ? 7 VAL A C 3 7
+ ATOM 586 O O . VAL A 1 7 ? -2.439 3.588 3.034 1.00 0.00 ? 7 VAL A O 3 7
+ ATOM 587 C CB . VAL A 1 7 ? -3.461 4.596 0.209 1.00 0.00 ? 7 VAL A CB 3 7
+ ATOM 588 C CG1 . VAL A 1 7 ? -4.778 5.352 0.398 1.00 0.00 ? 7 VAL A CG1 3 7
+ ATOM 589 C CG2 . VAL A 1 7 ? -2.979 4.686 -1.239 1.00 0.00 ? 7 VAL A CG2 3 7
+HETATM 590 N N . DVA A 1 8 ? -3.164 5.702 3.382 1.00 0.00 ? 8 DVA A N 3 8
+HETATM 591 C CA . DVA A 1 8 ? -3.476 5.483 4.784 1.00 0.00 ? 8 DVA A CA 3 8
+HETATM 592 C CB . DVA A 1 8 ? -4.988 5.335 4.966 1.00 0.00 ? 8 DVA A CB 3 8
+HETATM 593 C CG1 . DVA A 1 8 ? -5.487 4.020 4.363 1.00 0.00 ? 8 DVA A CG1 3 8
+HETATM 594 C CG2 . DVA A 1 8 ? -5.375 5.444 6.442 1.00 0.00 ? 8 DVA A CG2 3 8
+HETATM 595 C C . DVA A 1 8 ? -2.882 6.619 5.618 1.00 0.00 ? 8 DVA A C 3 8
+HETATM 596 O O . DVA A 1 8 ? -3.000 7.788 5.254 1.00 0.00 ? 8 DVA A O 3 8
+ ATOM 597 N N . TRP A 1 9 ? -2.256 6.237 6.721 1.00 0.00 ? 9 TRP A N 3 9
+ ATOM 598 C CA . TRP A 1 9 ? -1.643 7.209 7.610 1.00 0.00 ? 9 TRP A CA 3 9
+ ATOM 599 C C . TRP A 1 9 ? -0.128 6.999 7.568 1.00 0.00 ? 9 TRP A C 3 9
+ ATOM 600 O O . TRP A 1 9 ? 0.345 5.863 7.558 1.00 0.00 ? 9 TRP A O 3 9
+ ATOM 601 C CB . TRP A 1 9 ? -2.223 7.103 9.022 1.00 0.00 ? 9 TRP A CB 3 9
+ ATOM 602 C CG . TRP A 1 9 ? -1.450 7.902 10.074 1.00 0.00 ? 9 TRP A CG 3 9
+ ATOM 603 C CD1 . TRP A 1 9 ? -1.634 9.177 10.439 1.00 0.00 ? 9 TRP A CD1 3 9
+ ATOM 604 C CD2 . TRP A 1 9 ? -0.371 7.466 10.890 1.00 0.00 ? 9 TRP A CD2 3 9
+ ATOM 605 N NE1 . TRP A 1 9 ? -0.744 9.555 11.423 1.00 0.00 ? 9 TRP A NE1 3 9
+ ATOM 606 C CE2 . TRP A 1 9 ? 0.058 8.455 11.703 1.00 0.00 ? 9 TRP A CE2 3 9
+ ATOM 607 C CE3 . TRP A 1 9 ? 0.242 6.197 10.924 1.00 0.00 ? 9 TRP A CE3 3 9
+ ATOM 608 C CZ2 . TRP A 1 9 ? 1.107 8.330 12.622 1.00 0.00 ? 9 TRP A CZ2 3 9
+ ATOM 609 C CZ3 . TRP A 1 9 ? 1.292 6.072 11.843 1.00 0.00 ? 9 TRP A CZ3 3 9
+ ATOM 610 C CH2 . TRP A 1 9 ? 1.734 7.090 12.680 1.00 0.00 ? 9 TRP A CH2 3 9
+HETATM 611 N N . DLE A 1 10 ? 0.591 8.111 7.545 1.00 0.00 ? 10 DLE A N 3 10
+HETATM 612 C CA . DLE A 1 10 ? 2.043 8.064 7.505 1.00 0.00 ? 10 DLE A CA 3 10
+HETATM 613 C CB . DLE A 1 10 ? 2.626 8.334 8.893 1.00 0.00 ? 10 DLE A CB 3 10
+HETATM 614 C CG . DLE A 1 10 ? 4.151 8.442 8.821 1.00 0.00 ? 10 DLE A CG 3 10
+HETATM 615 C CD1 . DLE A 1 10 ? 4.726 8.965 10.139 1.00 0.00 ? 10 DLE A CD1 3 10
+HETATM 616 C CD2 . DLE A 1 10 ? 4.776 7.107 8.411 1.00 0.00 ? 10 DLE A CD2 3 10
+HETATM 617 C C . DLE A 1 10 ? 2.550 9.024 6.427 1.00 0.00 ? 10 DLE A C 3 10
+HETATM 618 O O . DLE A 1 10 ? 2.672 10.225 6.668 1.00 0.00 ? 10 DLE A O 3 10
+ ATOM 619 N N . TRP A 1 11 ? 2.833 8.460 5.262 1.00 0.00 ? 11 TRP A N 3 11
+ ATOM 620 C CA . TRP A 1 11 ? 3.325 9.251 4.147 1.00 0.00 ? 11 TRP A CA 3 11
+ ATOM 621 C C . TRP A 1 11 ? 2.648 8.744 2.872 1.00 0.00 ? 11 TRP A C 3 11
+ ATOM 622 O O . TRP A 1 11 ? 2.073 7.656 2.862 1.00 0.00 ? 11 TRP A O 3 11
+ ATOM 623 C CB . TRP A 1 11 ? 4.852 9.203 4.072 1.00 0.00 ? 11 TRP A CB 3 11
+ ATOM 624 C CG . TRP A 1 11 ? 5.555 9.816 5.286 1.00 0.00 ? 11 TRP A CG 3 11
+ ATOM 625 C CD1 . TRP A 1 11 ? 5.339 11.013 5.846 1.00 0.00 ? 11 TRP A CD1 3 11
+ ATOM 626 C CD2 . TRP A 1 11 ? 6.587 9.248 6.082 1.00 0.00 ? 11 TRP A CD2 3 11
+ ATOM 627 N NE1 . TRP A 1 11 ? 6.166 11.222 6.930 1.00 0.00 ? 11 TRP A NE1 3 11
+ ATOM 628 C CE2 . TRP A 1 11 ? 6.959 10.088 7.071 1.00 0.00 ? 11 TRP A CE2 3 11
+ ATOM 629 C CE3 . TRP A 1 11 ? 7.207 7.990 5.942 1.00 0.00 ? 11 TRP A CE3 3 11
+ ATOM 630 C CZ2 . TRP A 1 11 ? 7.953 9.811 8.018 1.00 0.00 ? 11 TRP A CZ2 3 11
+ ATOM 631 C CZ3 . TRP A 1 11 ? 8.201 7.713 6.889 1.00 0.00 ? 11 TRP A CZ3 3 11
+ ATOM 632 C CH2 . TRP A 1 11 ? 8.584 8.577 7.907 1.00 0.00 ? 11 TRP A CH2 3 11
+HETATM 633 N N . DLE A 1 12 ? 2.737 9.557 1.829 1.00 0.00 ? 12 DLE A N 3 12
+HETATM 634 C CA . DLE A 1 12 ? 2.140 9.203 0.553 1.00 0.00 ? 12 DLE A CA 3 12
+HETATM 635 C CB . DLE A 1 12 ? 3.171 9.320 -0.571 1.00 0.00 ? 12 DLE A CB 3 12
+HETATM 636 C CG . DLE A 1 12 ? 4.130 8.128 -0.545 1.00 0.00 ? 12 DLE A CG 3 12
+HETATM 637 C CD1 . DLE A 1 12 ? 4.740 7.884 -1.927 1.00 0.00 ? 12 DLE A CD1 3 12
+HETATM 638 C CD2 . DLE A 1 12 ? 5.203 8.313 0.530 1.00 0.00 ? 12 DLE A CD2 3 12
+HETATM 639 C C . DLE A 1 12 ? 0.888 10.054 0.328 1.00 0.00 ? 12 DLE A C 3 12
+HETATM 640 O O . DLE A 1 12 ? 0.982 11.204 -0.098 1.00 0.00 ? 12 DLE A O 3 12
+ ATOM 641 N N . TRP A 1 13 ? -0.256 9.454 0.625 1.00 0.00 ? 13 TRP A N 3 13
+ ATOM 642 C CA . TRP A 1 13 ? -1.526 10.141 0.460 1.00 0.00 ? 13 TRP A CA 3 13
+ ATOM 643 C C . TRP A 1 13 ? -2.449 9.706 1.599 1.00 0.00 ? 13 TRP A C 3 13
+ ATOM 644 O O . TRP A 1 13 ? -2.208 8.687 2.244 1.00 0.00 ? 13 TRP A O 3 13
+ ATOM 645 C CB . TRP A 1 13 ? -2.118 9.876 -0.926 1.00 0.00 ? 13 TRP A CB 3 13
+ ATOM 646 C CG . TRP A 1 13 ? -1.351 10.545 -2.068 1.00 0.00 ? 13 TRP A CG 3 13
+ ATOM 647 C CD1 . TRP A 1 13 ? -1.480 11.798 -2.526 1.00 0.00 ? 13 TRP A CD1 3 13
+ ATOM 648 C CD2 . TRP A 1 13 ? -0.336 9.984 -2.890 1.00 0.00 ? 13 TRP A CD2 3 13
+ ATOM 649 N NE1 . TRP A 1 13 ? -0.615 12.045 -3.573 1.00 0.00 ? 13 TRP A NE1 3 13
+ ATOM 650 C CE2 . TRP A 1 13 ? 0.110 10.881 -3.797 1.00 0.00 ? 13 TRP A CE2 3 13
+ ATOM 651 C CE3 . TRP A 1 13 ? 0.203 8.682 -2.850 1.00 0.00 ? 13 TRP A CE3 3 13
+ ATOM 652 C CZ2 . TRP A 1 13 ? 1.107 10.623 -4.745 1.00 0.00 ? 13 TRP A CZ2 3 13
+ ATOM 653 C CZ3 . TRP A 1 13 ? 1.200 8.425 -3.798 1.00 0.00 ? 13 TRP A CZ3 3 13
+ ATOM 654 C CH2 . TRP A 1 13 ? 1.659 9.348 -4.731 1.00 0.00 ? 13 TRP A CH2 3 13
+HETATM 655 N N . DLE A 1 14 ? -3.490 10.500 1.812 1.00 0.00 ? 14 DLE A N 3 14
+HETATM 656 C CA . DLE A 1 14 ? -4.452 10.208 2.861 1.00 0.00 ? 14 DLE A CA 3 14
+HETATM 657 C CB . DLE A 1 14 ? -5.880 10.297 2.318 1.00 0.00 ? 14 DLE A CB 3 14
+HETATM 658 C CG . DLE A 1 14 ? -6.130 9.194 1.288 1.00 0.00 ? 14 DLE A CG 3 14
+HETATM 659 C CD1 . DLE A 1 14 ? -6.664 7.927 1.960 1.00 0.00 ? 14 DLE A CD1 3 14
+HETATM 660 C CD2 . DLE A 1 14 ? -7.055 9.686 0.172 1.00 0.00 ? 14 DLE A CD2 3 14
+HETATM 661 C C . DLE A 1 14 ? -4.190 11.129 4.056 1.00 0.00 ? 14 DLE A C 3 14
+HETATM 662 O O . DLE A 1 14 ? -4.741 12.225 4.131 1.00 0.00 ? 14 DLE A O 3 14
+ ATOM 663 N N . TRP A 1 15 ? -3.348 10.648 4.959 1.00 0.00 ? 15 TRP A N 3 15
+ ATOM 664 C CA . TRP A 1 15 ? -3.008 11.413 6.146 1.00 0.00 ? 15 TRP A CA 3 15
+ ATOM 665 C C . TRP A 1 15 ? -1.489 11.364 6.320 1.00 0.00 ? 15 TRP A C 3 15
+ ATOM 666 O O . TRP A 1 15 ? -0.885 10.295 6.238 1.00 0.00 ? 15 TRP A O 3 15
+ ATOM 667 C CB . TRP A 1 15 ? -3.767 10.895 7.369 1.00 0.00 ? 15 TRP A CB 3 15
+ ATOM 668 C CG . TRP A 1 15 ? -5.266 11.200 7.347 1.00 0.00 ? 15 TRP A CG 3 15
+ ATOM 669 C CD1 . TRP A 1 15 ? -5.901 12.254 7.877 1.00 0.00 ? 15 TRP A CD1 3 15
+ ATOM 670 C CD2 . TRP A 1 15 ? -6.309 10.434 6.760 1.00 0.00 ? 15 TRP A CD2 3 15
+ ATOM 671 N NE1 . TRP A 1 15 ? -7.262 12.188 7.656 1.00 0.00 ? 15 TRP A NE1 3 15
+ ATOM 672 C CE2 . TRP A 1 15 ? -7.511 11.022 6.942 1.00 0.00 ? 15 TRP A CE2 3 15
+ ATOM 673 C CE3 . TRP A 1 15 ? -6.211 9.213 6.062 1.00 0.00 ? 15 TRP A CE3 3 15
+ ATOM 674 C CZ2 . TRP A 1 15 ? -8.727 10.506 6.479 1.00 0.00 ? 15 TRP A CZ2 3 15
+ ATOM 675 C CZ3 . TRP A 1 15 ? -7.428 8.697 5.598 1.00 0.00 ? 15 TRP A CZ3 3 15
+ ATOM 676 C CH2 . TRP A 1 15 ? -8.664 9.303 5.786 1.00 0.00 ? 15 TRP A CH2 3 15
+HETATM 677 C CA . ETA A 1 16 ? 0.524 12.639 6.742 1.00 0.00 ? 16 ETA A CA 3 16
+HETATM 678 N N . ETA A 1 16 ? -0.914 12.534 6.556 1.00 0.00 ? 16 ETA A N 3 16
+HETATM 679 C CB . ETA A 1 16 ? 0.885 12.232 8.172 1.00 0.00 ? 16 ETA A CB 3 16
+HETATM 680 O O . ETA A 1 16 ? 2.294 12.183 8.374 1.00 0.00 ? 16 ETA A O 3 16
+HETATM 681 C C . FVA B 1 1 ? 3.559 -0.131 3.468 1.00 0.00 ? 1 FVA B C 3 1
+HETATM 682 N N . FVA B 1 1 ? 2.279 0.142 1.416 1.00 0.00 ? 1 FVA B N 3 1
+HETATM 683 O O . FVA B 1 1 ? 3.893 1.005 3.802 1.00 0.00 ? 1 FVA B O 3 1
+HETATM 684 C CA . FVA B 1 1 ? 3.448 -0.505 1.989 1.00 0.00 ? 1 FVA B CA 3 1
+HETATM 685 C CB . FVA B 1 1 ? 4.697 -0.138 1.184 1.00 0.00 ? 1 FVA B CB 3 1
+HETATM 686 C CG1 . FVA B 1 1 ? 5.919 -0.910 1.685 1.00 0.00 ? 1 FVA B CG1 3 1
+HETATM 687 C CG2 . FVA B 1 1 ? 4.474 -0.373 -0.312 1.00 0.00 ? 1 FVA B CG2 3 1
+HETATM 688 O O1 . FVA B 1 1 ? 1.365 -1.785 0.647 1.00 0.00 ? 1 FVA B O1 3 1
+HETATM 689 C CN . FVA B 1 1 ? 1.344 -0.564 0.796 1.00 0.00 ? 1 FVA B CN 3 1
+ ATOM 690 N N . GLY B 1 2 ? 3.272 -1.108 4.315 1.00 0.00 ? 2 GLY B N 3 2
+ ATOM 691 C CA . GLY B 1 2 ? 3.335 -0.896 5.752 1.00 0.00 ? 2 GLY B CA 3 2
+ ATOM 692 C C . GLY B 1 2 ? 2.468 -1.914 6.495 1.00 0.00 ? 2 GLY B C 3 2
+ ATOM 693 O O . GLY B 1 2 ? 2.971 -2.929 6.976 1.00 0.00 ? 2 GLY B O 3 2
+ ATOM 694 N N . ALA B 1 3 ? 1.181 -1.607 6.567 1.00 0.00 ? 3 ALA B N 3 3
+ ATOM 695 C CA . ALA B 1 3 ? 0.240 -2.483 7.245 1.00 0.00 ? 3 ALA B CA 3 3
+ ATOM 696 C C . ALA B 1 3 ? -1.159 -2.267 6.663 1.00 0.00 ? 3 ALA B C 3 3
+ ATOM 697 O O . ALA B 1 3 ? -1.528 -1.145 6.324 1.00 0.00 ? 3 ALA B O 3 3
+ ATOM 698 C CB . ALA B 1 3 ? 0.291 -2.221 8.750 1.00 0.00 ? 3 ALA B CB 3 3
+HETATM 699 N N . DLE B 1 4 ? -1.899 -3.362 6.566 1.00 0.00 ? 4 DLE B N 3 4
+HETATM 700 C CA . DLE B 1 4 ? -3.249 -3.307 6.031 1.00 0.00 ? 4 DLE B CA 3 4
+HETATM 701 C CB . DLE B 1 4 ? -4.275 -3.549 7.140 1.00 0.00 ? 4 DLE B CB 3 4
+HETATM 702 C CG . DLE B 1 4 ? -5.690 -3.270 6.632 1.00 0.00 ? 4 DLE B CG 3 4
+HETATM 703 C CD1 . DLE B 1 4 ? -6.408 -4.571 6.267 1.00 0.00 ? 4 DLE B CD1 3 4
+HETATM 704 C CD2 . DLE B 1 4 ? -6.484 -2.441 7.643 1.00 0.00 ? 4 DLE B CD2 3 4
+HETATM 705 C C . DLE B 1 4 ? -3.369 -4.285 4.861 1.00 0.00 ? 4 DLE B C 3 4
+HETATM 706 O O . DLE B 1 4 ? -3.010 -5.454 4.984 1.00 0.00 ? 4 DLE B O 3 4
+ ATOM 707 N N . ALA B 1 5 ? -3.877 -3.769 3.750 1.00 0.00 ? 5 ALA B N 3 5
+ ATOM 708 C CA . ALA B 1 5 ? -4.050 -4.581 2.558 1.00 0.00 ? 5 ALA B CA 3 5
+ ATOM 709 C C . ALA B 1 5 ? -3.061 -4.121 1.485 1.00 0.00 ? 5 ALA B C 3 5
+ ATOM 710 O O . ALA B 1 5 ? -3.061 -2.953 1.096 1.00 0.00 ? 5 ALA B O 3 5
+ ATOM 711 C CB . ALA B 1 5 ? -5.503 -4.495 2.088 1.00 0.00 ? 5 ALA B CB 3 5
+HETATM 712 N N . DVA B 1 6 ? -2.243 -5.062 1.037 1.00 0.00 ? 6 DVA B N 3 6
+HETATM 713 C CA . DVA B 1 6 ? -1.251 -4.767 0.016 1.00 0.00 ? 6 DVA B CA 3 6
+HETATM 714 C CB . DVA B 1 6 ? -1.776 -5.183 -1.359 1.00 0.00 ? 6 DVA B CB 3 6
+HETATM 715 C CG1 . DVA B 1 6 ? -3.120 -4.514 -1.658 1.00 0.00 ? 6 DVA B CG1 3 6
+HETATM 716 C CG2 . DVA B 1 6 ? -0.753 -4.874 -2.454 1.00 0.00 ? 6 DVA B CG2 3 6
+HETATM 717 C C . DVA B 1 6 ? 0.069 -5.447 0.383 1.00 0.00 ? 6 DVA B C 3 6
+HETATM 718 O O . DVA B 1 6 ? 0.188 -6.668 0.296 1.00 0.00 ? 6 DVA B O 3 6
+ ATOM 719 N N . VAL B 1 7 ? 1.029 -4.627 0.785 1.00 0.00 ? 7 VAL B N 3 7
+ ATOM 720 C CA . VAL B 1 7 ? 2.337 -5.134 1.165 1.00 0.00 ? 7 VAL B CA 3 7
+ ATOM 721 C C . VAL B 1 7 ? 2.625 -4.752 2.618 1.00 0.00 ? 7 VAL B C 3 7
+ ATOM 722 O O . VAL B 1 7 ? 2.396 -3.612 3.021 1.00 0.00 ? 7 VAL B O 3 7
+ ATOM 723 C CB . VAL B 1 7 ? 3.400 -4.623 0.190 1.00 0.00 ? 7 VAL B CB 3 7
+ ATOM 724 C CG1 . VAL B 1 7 ? 4.717 -5.379 0.371 1.00 0.00 ? 7 VAL B CG1 3 7
+ ATOM 725 C CG2 . VAL B 1 7 ? 2.908 -4.714 -1.255 1.00 0.00 ? 7 VAL B CG2 3 7
+HETATM 726 N N . DVA B 1 8 ? 3.123 -5.726 3.365 1.00 0.00 ? 8 DVA B N 3 8
+HETATM 727 C CA . DVA B 1 8 ? 3.444 -5.507 4.765 1.00 0.00 ? 8 DVA B CA 3 8
+HETATM 728 C CB . DVA B 1 8 ? 4.957 -5.359 4.937 1.00 0.00 ? 8 DVA B CB 3 8
+HETATM 729 C CG1 . DVA B 1 8 ? 5.452 -4.044 4.330 1.00 0.00 ? 8 DVA B CG1 3 8
+HETATM 730 C CG2 . DVA B 1 8 ? 5.354 -5.467 6.411 1.00 0.00 ? 8 DVA B CG2 3 8
+HETATM 731 C C . DVA B 1 8 ? 2.855 -6.642 5.603 1.00 0.00 ? 8 DVA B C 3 8
+HETATM 732 O O . DVA B 1 8 ? 2.971 -7.811 5.239 1.00 0.00 ? 8 DVA B O 3 8
+ ATOM 733 N N . TRP B 1 9 ? 2.236 -6.259 6.710 1.00 0.00 ? 9 TRP B N 3 9
+ ATOM 734 C CA . TRP B 1 9 ? 1.629 -7.231 7.603 1.00 0.00 ? 9 TRP B CA 3 9
+ ATOM 735 C C . TRP B 1 9 ? 0.114 -7.021 7.571 1.00 0.00 ? 9 TRP B C 3 9
+ ATOM 736 O O . TRP B 1 9 ? -0.360 -5.885 7.563 1.00 0.00 ? 9 TRP B O 3 9
+ ATOM 737 C CB . TRP B 1 9 ? 2.218 -7.124 9.012 1.00 0.00 ? 9 TRP B CB 3 9
+ ATOM 738 C CG . TRP B 1 9 ? 1.452 -7.922 10.069 1.00 0.00 ? 9 TRP B CG 3 9
+ ATOM 739 C CD1 . TRP B 1 9 ? 1.638 -9.198 10.434 1.00 0.00 ? 9 TRP B CD1 3 9
+ ATOM 740 C CD2 . TRP B 1 9 ? 0.378 -7.486 10.892 1.00 0.00 ? 9 TRP B CD2 3 9
+ ATOM 741 N NE1 . TRP B 1 9 ? 0.754 -9.575 11.424 1.00 0.00 ? 9 TRP B NE1 3 9
+ ATOM 742 C CE2 . TRP B 1 9 ? -0.046 -8.475 11.708 1.00 0.00 ? 9 TRP B CE2 3 9
+ ATOM 743 C CE3 . TRP B 1 9 ? -0.235 -6.217 10.929 1.00 0.00 ? 9 TRP B CE3 3 9
+ ATOM 744 C CZ2 . TRP B 1 9 ? -1.089 -8.349 12.634 1.00 0.00 ? 9 TRP B CZ2 3 9
+ ATOM 745 C CZ3 . TRP B 1 9 ? -1.279 -6.091 11.855 1.00 0.00 ? 9 TRP B CZ3 3 9
+ ATOM 746 C CH2 . TRP B 1 9 ? -1.715 -7.109 12.695 1.00 0.00 ? 9 TRP B CH2 3 9
+HETATM 747 N N . DLE B 1 10 ? -0.605 -8.133 7.554 1.00 0.00 ? 10 DLE B N 3 10
+HETATM 748 C CA . DLE B 1 10 ? -2.058 -8.086 7.523 1.00 0.00 ? 10 DLE B CA 3 10
+HETATM 749 C CB . DLE B 1 10 ? -2.632 -8.355 8.915 1.00 0.00 ? 10 DLE B CB 3 10
+HETATM 750 C CG . DLE B 1 10 ? -4.157 -8.463 8.852 1.00 0.00 ? 10 DLE B CG 3 10
+HETATM 751 C CD1 . DLE B 1 10 ? -4.724 -8.985 10.174 1.00 0.00 ? 10 DLE B CD1 3 10
+HETATM 752 C CD2 . DLE B 1 10 ? -4.785 -7.128 8.446 1.00 0.00 ? 10 DLE B CD2 3 10
+HETATM 753 C C . DLE B 1 10 ? -2.572 -9.047 6.449 1.00 0.00 ? 10 DLE B C 3 10
+HETATM 754 O O . DLE B 1 10 ? -2.692 -10.247 6.691 1.00 0.00 ? 10 DLE B O 3 10
+ ATOM 755 N N . TRP B 1 11 ? -2.862 -8.484 5.285 1.00 0.00 ? 11 TRP B N 3 11
+ ATOM 756 C CA . TRP B 1 11 ? -3.361 -9.275 4.174 1.00 0.00 ? 11 TRP B CA 3 11
+ ATOM 757 C C . TRP B 1 11 ? -2.692 -8.769 2.895 1.00 0.00 ? 11 TRP B C 3 11
+ ATOM 758 O O . TRP B 1 11 ? -2.118 -7.681 2.880 1.00 0.00 ? 11 TRP B O 3 11
+ ATOM 759 C CB . TRP B 1 11 ? -4.889 -9.227 4.109 1.00 0.00 ? 11 TRP B CB 3 11
+ ATOM 760 C CG . TRP B 1 11 ? -5.584 -9.839 5.327 1.00 0.00 ? 11 TRP B CG 3 11
+ ATOM 761 C CD1 . TRP B 1 11 ? -5.364 -11.036 5.887 1.00 0.00 ? 11 TRP B CD1 3 11
+ ATOM 762 C CD2 . TRP B 1 11 ? -6.611 -9.271 6.130 1.00 0.00 ? 11 TRP B CD2 3 11
+ ATOM 763 N NE1 . TRP B 1 11 ? -6.185 -11.244 6.977 1.00 0.00 ? 11 TRP B NE1 3 11
+ ATOM 764 C CE2 . TRP B 1 11 ? -6.977 -10.111 7.122 1.00 0.00 ? 11 TRP B CE2 3 11
+ ATOM 765 C CE3 . TRP B 1 11 ? -7.232 -8.013 5.993 1.00 0.00 ? 11 TRP B CE3 3 11
+ ATOM 766 C CZ2 . TRP B 1 11 ? -7.965 -9.833 8.075 1.00 0.00 ? 11 TRP B CZ2 3 11
+ ATOM 767 C CZ3 . TRP B 1 11 ? -8.220 -7.736 6.946 1.00 0.00 ? 11 TRP B CZ3 3 11
+ ATOM 768 C CH2 . TRP B 1 11 ? -8.596 -8.599 7.968 1.00 0.00 ? 11 TRP B CH2 3 11
+HETATM 769 N N . DLE B 1 12 ? -2.789 -9.582 1.852 1.00 0.00 ? 12 DLE B N 3 12
+HETATM 770 C CA . DLE B 1 12 ? -2.199 -9.230 0.572 1.00 0.00 ? 12 DLE B CA 3 12
+HETATM 771 C CB . DLE B 1 12 ? -3.238 -9.347 -0.545 1.00 0.00 ? 12 DLE B CB 3 12
+HETATM 772 C CG . DLE B 1 12 ? -4.197 -8.155 -0.514 1.00 0.00 ? 12 DLE B CG 3 12
+HETATM 773 C CD1 . DLE B 1 12 ? -4.815 -7.912 -1.892 1.00 0.00 ? 12 DLE B CD1 3 12
+HETATM 774 C CD2 . DLE B 1 12 ? -5.263 -8.339 0.569 1.00 0.00 ? 12 DLE B CD2 3 12
+HETATM 775 C C . DLE B 1 12 ? -0.949 -10.080 0.340 1.00 0.00 ? 12 DLE B C 3 12
+HETATM 776 O O . DLE B 1 12 ? -1.046 -11.231 -0.085 1.00 0.00 ? 12 DLE B O 3 12
+ ATOM 777 N N . TRP B 1 13 ? 0.197 -9.481 0.629 1.00 0.00 ? 13 TRP B N 3 13
+ ATOM 778 C CA . TRP B 1 13 ? 1.465 -10.168 0.457 1.00 0.00 ? 13 TRP B CA 3 13
+ ATOM 779 C C . TRP B 1 13 ? 2.397 -9.732 1.590 1.00 0.00 ? 13 TRP B C 3 13
+ ATOM 780 O O . TRP B 1 13 ? 2.160 -8.712 2.235 1.00 0.00 ? 13 TRP B O 3 13
+ ATOM 781 C CB . TRP B 1 13 ? 2.049 -9.903 -0.933 1.00 0.00 ? 13 TRP B CB 3 13
+ ATOM 782 C CG . TRP B 1 13 ? 1.274 -10.573 -2.070 1.00 0.00 ? 13 TRP B CG 3 13
+ ATOM 783 C CD1 . TRP B 1 13 ? 1.400 -11.826 -2.528 1.00 0.00 ? 13 TRP B CD1 3 13
+ ATOM 784 C CD2 . TRP B 1 13 ? 0.254 -10.012 -2.886 1.00 0.00 ? 13 TRP B CD2 3 13
+ ATOM 785 N NE1 . TRP B 1 13 ? 0.529 -12.073 -3.570 1.00 0.00 ? 13 TRP B NE1 3 13
+ ATOM 786 C CE2 . TRP B 1 13 ? -0.197 -10.910 -3.790 1.00 0.00 ? 13 TRP B CE2 3 13
+ ATOM 787 C CE3 . TRP B 1 13 ? -0.284 -8.711 -2.843 1.00 0.00 ? 13 TRP B CE3 3 13
+ ATOM 788 C CZ2 . TRP B 1 13 ? -1.200 -10.653 -4.731 1.00 0.00 ? 13 TRP B CZ2 3 13
+ ATOM 789 C CZ3 . TRP B 1 13 ? -1.288 -8.454 -3.785 1.00 0.00 ? 13 TRP B CZ3 3 13
+ ATOM 790 C CH2 . TRP B 1 13 ? -1.752 -9.377 -4.714 1.00 0.00 ? 13 TRP B CH2 3 13
+HETATM 791 N N . DLE B 1 14 ? 3.438 -10.526 1.796 1.00 0.00 ? 14 DLE B N 3 14
+HETATM 792 C CA . DLE B 1 14 ? 4.407 -10.233 2.838 1.00 0.00 ? 14 DLE B CA 3 14
+HETATM 793 C CB . DLE B 1 14 ? 5.831 -10.322 2.287 1.00 0.00 ? 14 DLE B CB 3 14
+HETATM 794 C CG . DLE B 1 14 ? 6.075 -9.219 1.255 1.00 0.00 ? 14 DLE B CG 3 14
+HETATM 795 C CD1 . DLE B 1 14 ? 6.613 -7.952 1.922 1.00 0.00 ? 14 DLE B CD1 3 14
+HETATM 796 C CD2 . DLE B 1 14 ? 6.992 -9.713 0.133 1.00 0.00 ? 14 DLE B CD2 3 14
+HETATM 797 C C . DLE B 1 14 ? 4.153 -11.153 4.036 1.00 0.00 ? 14 DLE B C 3 14
+HETATM 798 O O . DLE B 1 14 ? 4.705 -12.249 4.108 1.00 0.00 ? 14 DLE B O 3 14
+ ATOM 799 N N . TRP B 1 15 ? 3.317 -10.671 4.944 1.00 0.00 ? 15 TRP B N 3 15
+ ATOM 800 C CA . TRP B 1 15 ? 2.984 -11.436 6.133 1.00 0.00 ? 15 TRP B CA 3 15
+ ATOM 801 C C . TRP B 1 15 ? 1.466 -11.387 6.317 1.00 0.00 ? 15 TRP B C 3 15
+ ATOM 802 O O . TRP B 1 15 ? 0.862 -10.318 6.239 1.00 0.00 ? 15 TRP B O 3 15
+ ATOM 803 C CB . TRP B 1 15 ? 3.751 -10.917 7.352 1.00 0.00 ? 15 TRP B CB 3 15
+ ATOM 804 C CG . TRP B 1 15 ? 5.250 -11.223 7.320 1.00 0.00 ? 15 TRP B CG 3 15
+ ATOM 805 C CD1 . TRP B 1 15 ? 5.889 -12.276 7.846 1.00 0.00 ? 15 TRP B CD1 3 15
+ ATOM 806 C CD2 . TRP B 1 15 ? 6.289 -10.456 6.725 1.00 0.00 ? 15 TRP B CD2 3 15
+ ATOM 807 N NE1 . TRP B 1 15 ? 7.248 -12.210 7.617 1.00 0.00 ? 15 TRP B NE1 3 15
+ ATOM 808 C CE2 . TRP B 1 15 ? 7.493 -11.045 6.901 1.00 0.00 ? 15 TRP B CE2 3 15
+ ATOM 809 C CE3 . TRP B 1 15 ? 6.187 -9.236 6.027 1.00 0.00 ? 15 TRP B CE3 3 15
+ ATOM 810 C CZ2 . TRP B 1 15 ? 8.705 -10.529 6.430 1.00 0.00 ? 15 TRP B CZ2 3 15
+ ATOM 811 C CZ3 . TRP B 1 15 ? 7.400 -8.720 5.555 1.00 0.00 ? 15 TRP B CZ3 3 15
+ ATOM 812 C CH2 . TRP B 1 15 ? 8.638 -9.326 5.736 1.00 0.00 ? 15 TRP B CH2 3 15
+HETATM 813 C CA . ETA B 1 16 ? -0.544 -12.661 6.753 1.00 0.00 ? 16 ETA B CA 3 16
+HETATM 814 N N . ETA B 1 16 ? 0.893 -12.557 6.557 1.00 0.00 ? 16 ETA B N 3 16
+HETATM 815 C CB . ETA B 1 16 ? -0.895 -12.254 8.185 1.00 0.00 ? 16 ETA B CB 3 16
+HETATM 816 O O . ETA B 1 16 ? -2.304 -12.205 8.396 1.00 0.00 ? 16 ETA B O 3 16
+HETATM 817 C C . FVA A 1 1 ? -3.580 0.135 3.412 1.00 0.00 ? 1 FVA A C 4 1
+HETATM 818 N N . FVA A 1 1 ? -2.327 -0.160 1.347 1.00 0.00 ? 1 FVA A N 4 1
+HETATM 819 O O . FVA A 1 1 ? -3.927 -0.993 3.759 1.00 0.00 ? 1 FVA A O 4 1
+HETATM 820 C CA . FVA A 1 1 ? -3.486 0.497 1.928 1.00 0.00 ? 1 FVA A CA 4 1
+HETATM 821 C CB . FVA A 1 1 ? -4.745 0.127 1.141 1.00 0.00 ? 1 FVA A CB 4 1
+HETATM 822 C CG1 . FVA A 1 1 ? -5.958 0.907 1.651 1.00 0.00 ? 1 FVA A CG1 4 1
+HETATM 823 C CG2 . FVA A 1 1 ? -4.539 0.349 -0.359 1.00 0.00 ? 1 FVA A CG2 4 1
+HETATM 824 O O1 . FVA A 1 1 ? -1.425 1.754 0.532 1.00 0.00 ? 1 FVA A O1 4 1
+HETATM 825 C CN . FVA A 1 1 ? -1.402 0.536 0.701 1.00 0.00 ? 1 FVA A CN 4 1
+ ATOM 826 N N . GLY A 1 2 ? -3.266 1.113 4.248 1.00 0.00 ? 2 GLY A N 4 2
+ ATOM 827 C CA . GLY A 1 2 ? -3.312 0.912 5.686 1.00 0.00 ? 2 GLY A CA 4 2
+ ATOM 828 C C . GLY A 1 2 ? -2.427 1.928 6.410 1.00 0.00 ? 2 GLY A C 4 2
+ ATOM 829 O O . GLY A 1 2 ? -2.915 2.951 6.890 1.00 0.00 ? 2 GLY A O 4 2
+ ATOM 830 N N . ALA A 1 3 ? -1.142 1.612 6.467 1.00 0.00 ? 3 ALA A N 4 3
+ ATOM 831 C CA . ALA A 1 3 ? -0.184 2.486 7.125 1.00 0.00 ? 3 ALA A CA 4 3
+ ATOM 832 C C . ALA A 1 3 ? 1.201 2.270 6.512 1.00 0.00 ? 3 ALA A C 4 3
+ ATOM 833 O O . ALA A 1 3 ? 1.527 1.165 6.080 1.00 0.00 ? 3 ALA A O 4 3
+ ATOM 834 C CB . ALA A 1 3 ? -0.204 2.221 8.632 1.00 0.00 ? 3 ALA A CB 4 3
+HETATM 835 N N . DLE A 1 4 ? 1.979 3.342 6.494 1.00 0.00 ? 4 DLE A N 4 4
+HETATM 836 C CA . DLE A 1 4 ? 3.322 3.284 5.942 1.00 0.00 ? 4 DLE A CA 4 4
+HETATM 837 C CB . DLE A 1 4 ? 4.362 3.527 7.038 1.00 0.00 ? 4 DLE A CB 4 4
+HETATM 838 C CG . DLE A 1 4 ? 5.770 3.232 6.514 1.00 0.00 ? 4 DLE A CG 4 4
+HETATM 839 C CD1 . DLE A 1 4 ? 6.492 4.524 6.128 1.00 0.00 ? 4 DLE A CD1 4 4
+HETATM 840 C CD2 . DLE A 1 4 ? 6.568 2.408 7.525 1.00 0.00 ? 4 DLE A CD2 4 4
+HETATM 841 C C . DLE A 1 4 ? 3.428 4.257 4.766 1.00 0.00 ? 4 DLE A C 4 4
+HETATM 842 O O . DLE A 1 4 ? 3.043 5.419 4.882 1.00 0.00 ? 4 DLE A O 4 4
+ ATOM 843 N N . ALA A 1 5 ? 3.951 3.746 3.662 1.00 0.00 ? 5 ALA A N 4 5
+ ATOM 844 C CA . ALA A 1 5 ? 4.113 4.556 2.467 1.00 0.00 ? 5 ALA A CA 4 5
+ ATOM 845 C C . ALA A 1 5 ? 3.100 4.108 1.412 1.00 0.00 ? 5 ALA A C 4 5
+ ATOM 846 O O . ALA A 1 5 ? 3.119 2.959 0.976 1.00 0.00 ? 5 ALA A O 4 5
+ ATOM 847 C CB . ALA A 1 5 ? 5.557 4.450 1.970 1.00 0.00 ? 5 ALA A CB 4 5
+HETATM 848 N N . DVA A 1 6 ? 2.237 5.040 1.033 1.00 0.00 ? 6 DVA A N 4 6
+HETATM 849 C CA . DVA A 1 6 ? 1.218 4.756 0.037 1.00 0.00 ? 6 DVA A CA 4 6
+HETATM 850 C CB . DVA A 1 6 ? 1.708 5.177 -1.349 1.00 0.00 ? 6 DVA A CB 4 6
+HETATM 851 C CG1 . DVA A 1 6 ? 2.978 4.418 -1.735 1.00 0.00 ? 6 DVA A CG1 4 6
+HETATM 852 C CG2 . DVA A 1 6 ? 0.612 4.985 -2.400 1.00 0.00 ? 6 DVA A CG2 4 6
+HETATM 853 C C . DVA A 1 6 ? -0.090 5.440 0.443 1.00 0.00 ? 6 DVA A C 4 6
+HETATM 854 O O . DVA A 1 6 ? -0.151 6.665 0.532 1.00 0.00 ? 6 DVA A O 4 6
+ ATOM 855 N N . VAL A 1 7 ? -1.103 4.618 0.678 1.00 0.00 ? 7 VAL A N 4 7
+ ATOM 856 C CA . VAL A 1 7 ? -2.404 5.129 1.072 1.00 0.00 ? 7 VAL A CA 4 7
+ ATOM 857 C C . VAL A 1 7 ? -2.688 4.728 2.521 1.00 0.00 ? 7 VAL A C 4 7
+ ATOM 858 O O . VAL A 1 7 ? -2.392 3.606 2.927 1.00 0.00 ? 7 VAL A O 4 7
+ ATOM 859 C CB . VAL A 1 7 ? -3.476 4.639 0.095 1.00 0.00 ? 7 VAL A CB 4 7
+ ATOM 860 C CG1 . VAL A 1 7 ? -4.791 5.392 0.302 1.00 0.00 ? 7 VAL A CG1 4 7
+ ATOM 861 C CG2 . VAL A 1 7 ? -2.995 4.760 -1.352 1.00 0.00 ? 7 VAL A CG2 4 7
+HETATM 862 N N . DVA A 1 8 ? -3.258 5.667 3.260 1.00 0.00 ? 8 DVA A N 4 8
+HETATM 863 C CA . DVA A 1 8 ? -3.585 5.427 4.656 1.00 0.00 ? 8 DVA A CA 4 8
+HETATM 864 C CB . DVA A 1 8 ? -5.096 5.251 4.815 1.00 0.00 ? 8 DVA A CB 4 8
+HETATM 865 C CG1 . DVA A 1 8 ? -5.565 3.935 4.190 1.00 0.00 ? 8 DVA A CG1 4 8
+HETATM 866 C CG2 . DVA A 1 8 ? -5.505 5.334 6.288 1.00 0.00 ? 8 DVA A CG2 4 8
+HETATM 867 C C . DVA A 1 8 ? -3.021 6.562 5.510 1.00 0.00 ? 8 DVA A C 4 8
+HETATM 868 O O . DVA A 1 8 ? -3.112 7.730 5.135 1.00 0.00 ? 8 DVA A O 4 8
+ ATOM 869 N N . TRP A 1 9 ? -2.452 6.181 6.645 1.00 0.00 ? 9 TRP A N 4 9
+ ATOM 870 C CA . TRP A 1 9 ? -1.874 7.153 7.556 1.00 0.00 ? 9 TRP A CA 4 9
+ ATOM 871 C C . TRP A 1 9 ? -0.379 6.850 7.684 1.00 0.00 ? 9 TRP A C 4 9
+ ATOM 872 O O . TRP A 1 9 ? 0.004 5.739 8.045 1.00 0.00 ? 9 TRP A O 4 9
+ ATOM 873 C CB . TRP A 1 9 ? -2.602 7.145 8.901 1.00 0.00 ? 9 TRP A CB 4 9
+ ATOM 874 C CG . TRP A 1 9 ? -1.861 7.885 10.015 1.00 0.00 ? 9 TRP A CG 4 9
+ ATOM 875 C CD1 . TRP A 1 9 ? -1.880 9.197 10.290 1.00 0.00 ? 9 TRP A CD1 4 9
+ ATOM 876 C CD2 . TRP A 1 9 ? -0.990 7.344 11.001 1.00 0.00 ? 9 TRP A CD2 4 9
+ ATOM 877 N NE1 . TRP A 1 9 ? -1.082 9.499 11.374 1.00 0.00 ? 9 TRP A NE1 4 9
+ ATOM 878 C CE2 . TRP A 1 9 ? -0.520 8.309 11.821 1.00 0.00 ? 9 TRP A CE2 4 9
+ ATOM 879 C CE3 . TRP A 1 9 ? -0.605 6.001 11.186 1.00 0.00 ? 9 TRP A CE3 4 9
+ ATOM 880 C CZ2 . TRP A 1 9 ? 0.358 8.086 12.889 1.00 0.00 ? 9 TRP A CZ2 4 9
+ ATOM 881 C CZ3 . TRP A 1 9 ? 0.272 5.778 12.253 1.00 0.00 ? 9 TRP A CZ3 4 9
+ ATOM 882 C CH2 . TRP A 1 9 ? 0.756 6.770 13.097 1.00 0.00 ? 9 TRP A CH2 4 9
+HETATM 883 N N . DLE A 1 10 ? 0.425 7.859 7.381 1.00 0.00 ? 10 DLE A N 4 10
+HETATM 884 C CA . DLE A 1 10 ? 1.869 7.714 7.457 1.00 0.00 ? 10 DLE A CA 4 10
+HETATM 885 C CB . DLE A 1 10 ? 2.342 7.824 8.908 1.00 0.00 ? 10 DLE A CB 4 10
+HETATM 886 C CG . DLE A 1 10 ? 3.517 6.878 9.161 1.00 0.00 ? 10 DLE A CG 4 10
+HETATM 887 C CD1 . DLE A 1 10 ? 4.747 7.302 8.355 1.00 0.00 ? 10 DLE A CD1 4 10
+HETATM 888 C CD2 . DLE A 1 10 ? 3.820 6.769 10.657 1.00 0.00 ? 10 DLE A CD2 4 10
+HETATM 889 C C . DLE A 1 10 ? 2.529 8.726 6.518 1.00 0.00 ? 10 DLE A C 4 10
+HETATM 890 O O . DLE A 1 10 ? 2.865 9.834 6.931 1.00 0.00 ? 10 DLE A O 4 10
+ ATOM 891 N N . TRP A 1 11 ? 2.692 8.308 5.272 1.00 0.00 ? 11 TRP A N 4 11
+ ATOM 892 C CA . TRP A 1 11 ? 3.306 9.164 4.270 1.00 0.00 ? 11 TRP A CA 4 11
+ ATOM 893 C C . TRP A 1 11 ? 2.749 8.766 2.902 1.00 0.00 ? 11 TRP A C 4 11
+ ATOM 894 O O . TRP A 1 11 ? 2.297 7.636 2.717 1.00 0.00 ? 11 TRP A O 4 11
+ ATOM 895 C CB . TRP A 1 11 ? 4.832 9.083 4.340 1.00 0.00 ? 11 TRP A CB 4 11
+ ATOM 896 C CG . TRP A 1 11 ? 5.445 9.889 5.488 1.00 0.00 ? 11 TRP A CG 4 11
+ ATOM 897 C CD1 . TRP A 1 11 ? 5.143 11.136 5.875 1.00 0.00 ? 11 TRP A CD1 4 11
+ ATOM 898 C CD2 . TRP A 1 11 ? 6.467 9.490 6.392 1.00 0.00 ? 11 TRP A CD2 4 11
+ ATOM 899 N NE1 . TRP A 1 11 ? 5.909 11.531 6.953 1.00 0.00 ? 11 TRP A NE1 4 11
+ ATOM 900 C CE2 . TRP A 1 11 ? 6.751 10.472 7.275 1.00 0.00 ? 11 TRP A CE2 4 11
+ ATOM 901 C CE3 . TRP A 1 11 ? 7.156 8.261 6.447 1.00 0.00 ? 11 TRP A CE3 4 11
+ ATOM 902 C CZ2 . TRP A 1 11 ? 7.712 10.378 8.289 1.00 0.00 ? 11 TRP A CZ2 4 11
+ ATOM 903 C CZ3 . TRP A 1 11 ? 8.118 8.167 7.461 1.00 0.00 ? 11 TRP A CZ3 4 11
+ ATOM 904 C CH2 . TRP A 1 11 ? 8.409 9.177 8.369 1.00 0.00 ? 11 TRP A CH2 4 11
+HETATM 905 N N . DLE A 1 12 ? 2.798 9.715 1.979 1.00 0.00 ? 12 DLE A N 4 12
+HETATM 906 C CA . DLE A 1 12 ? 2.305 9.477 0.633 1.00 0.00 ? 12 DLE A CA 4 12
+HETATM 907 C CB . DLE A 1 12 ? 3.393 9.780 -0.398 1.00 0.00 ? 12 DLE A CB 4 12
+HETATM 908 C CG . DLE A 1 12 ? 4.661 8.983 -0.090 1.00 0.00 ? 12 DLE A CG 4 12
+HETATM 909 C CD1 . DLE A 1 12 ? 4.513 7.525 -0.531 1.00 0.00 ? 12 DLE A CD1 4 12
+HETATM 910 C CD2 . DLE A 1 12 ? 5.892 9.647 -0.710 1.00 0.00 ? 12 DLE A CD2 4 12
+HETATM 911 C C . DLE A 1 12 ? 1.016 10.274 0.419 1.00 0.00 ? 12 DLE A C 4 12
+HETATM 912 O O . DLE A 1 12 ? 1.062 11.475 0.157 1.00 0.00 ? 12 DLE A O 4 12
+ ATOM 913 N N . TRP A 1 13 ? -0.102 9.574 0.541 1.00 0.00 ? 13 TRP A N 4 13
+ ATOM 914 C CA . TRP A 1 13 ? -1.401 10.201 0.364 1.00 0.00 ? 13 TRP A CA 4 13
+ ATOM 915 C C . TRP A 1 13 ? -2.286 9.795 1.543 1.00 0.00 ? 13 TRP A C 4 13
+ ATOM 916 O O . TRP A 1 13 ? -1.977 8.842 2.256 1.00 0.00 ? 13 TRP A O 4 13
+ ATOM 917 C CB . TRP A 1 13 ? -2.006 9.836 -0.993 1.00 0.00 ? 13 TRP A CB 4 13
+ ATOM 918 C CG . TRP A 1 13 ? -1.280 10.458 -2.186 1.00 0.00 ? 13 TRP A CG 4 13
+ ATOM 919 C CD1 . TRP A 1 13 ? -1.543 11.621 -2.798 1.00 0.00 ? 13 TRP A CD1 4 13
+ ATOM 920 C CD2 . TRP A 1 13 ? -0.168 9.940 -2.906 1.00 0.00 ? 13 TRP A CD2 4 13
+ ATOM 921 N NE1 . TRP A 1 13 ? -0.672 11.852 -3.843 1.00 0.00 ? 13 TRP A NE1 4 13
+ ATOM 922 C CE2 . TRP A 1 13 ? 0.201 10.773 -3.902 1.00 0.00 ? 13 TRP A CE2 4 13
+ ATOM 923 C CE3 . TRP A 1 13 ? 0.527 8.732 -2.692 1.00 0.00 ? 13 TRP A CE3 4 13
+ ATOM 924 C CZ2 . TRP A 1 13 ? 1.263 10.536 -4.784 1.00 0.00 ? 13 TRP A CZ2 4 13
+ ATOM 925 C CZ3 . TRP A 1 13 ? 1.587 8.495 -3.573 1.00 0.00 ? 13 TRP A CZ3 4 13
+ ATOM 926 C CH2 . TRP A 1 13 ? 1.968 9.353 -4.599 1.00 0.00 ? 13 TRP A CH2 4 13
+HETATM 927 N N . DLE A 1 14 ? -3.370 10.538 1.712 1.00 0.00 ? 14 DLE A N 4 14
+HETATM 928 C CA . DLE A 1 14 ? -4.303 10.267 2.792 1.00 0.00 ? 14 DLE A CA 4 14
+HETATM 929 C CB . DLE A 1 14 ? -5.745 10.357 2.291 1.00 0.00 ? 14 DLE A CB 4 14
+HETATM 930 C CG . DLE A 1 14 ? -6.033 9.244 1.282 1.00 0.00 ? 14 DLE A CG 4 14
+HETATM 931 C CD1 . DLE A 1 14 ? -6.555 7.989 1.985 1.00 0.00 ? 14 DLE A CD1 4 14
+HETATM 932 C CD2 . DLE A 1 14 ? -6.987 9.728 0.188 1.00 0.00 ? 14 DLE A CD2 4 14
+HETATM 933 C C . DLE A 1 14 ? -4.002 11.200 3.967 1.00 0.00 ? 14 DLE A C 4 14
+HETATM 934 O O . DLE A 1 14 ? -4.506 12.321 4.019 1.00 0.00 ? 14 DLE A O 4 14
+ ATOM 935 N N . TRP A 1 15 ? -3.180 10.703 4.880 1.00 0.00 ? 15 TRP A N 4 15
+ ATOM 936 C CA . TRP A 1 15 ? -2.805 11.479 6.050 1.00 0.00 ? 15 TRP A CA 4 15
+ ATOM 937 C C . TRP A 1 15 ? -1.308 11.274 6.293 1.00 0.00 ? 15 TRP A C 4 15
+ ATOM 938 O O . TRP A 1 15 ? -0.801 10.161 6.161 1.00 0.00 ? 15 TRP A O 4 15
+ ATOM 939 C CB . TRP A 1 15 ? -3.665 11.100 7.258 1.00 0.00 ? 15 TRP A CB 4 15
+ ATOM 940 C CG . TRP A 1 15 ? -5.144 11.458 7.106 1.00 0.00 ? 15 TRP A CG 4 15
+ ATOM 941 C CD1 . TRP A 1 15 ? -5.755 12.602 7.440 1.00 0.00 ? 15 TRP A CD1 4 15
+ ATOM 942 C CD2 . TRP A 1 15 ? -6.192 10.655 6.576 1.00 0.00 ? 15 TRP A CD2 4 15
+ ATOM 943 N NE1 . TRP A 1 15 ? -7.104 12.559 7.154 1.00 0.00 ? 15 TRP A NE1 4 15
+ ATOM 944 C CE2 . TRP A 1 15 ? -7.372 11.311 6.603 1.00 0.00 ? 15 TRP A CE2 4 15
+ ATOM 945 C CE3 . TRP A 1 15 ? -6.117 9.342 6.067 1.00 0.00 ? 15 TRP A CE3 4 15
+ ATOM 946 C CZ2 . TRP A 1 15 ? -8.586 10.782 6.149 1.00 0.00 ? 15 TRP A CZ2 4 15
+ ATOM 947 C CZ3 . TRP A 1 15 ? -7.331 8.813 5.614 1.00 0.00 ? 15 TRP A CZ3 4 15
+ ATOM 948 C CH2 . TRP A 1 15 ? -8.546 9.488 5.641 1.00 0.00 ? 15 TRP A CH2 4 15
+HETATM 949 C CA . ETA A 1 16 ? 0.784 12.319 6.908 1.00 0.00 ? 16 ETA A CA 4 16
+HETATM 950 N N . ETA A 1 16 ? -0.644 12.365 6.645 1.00 0.00 ? 16 ETA A N 4 16
+HETATM 951 C CB . ETA A 1 16 ? 1.025 11.825 8.336 1.00 0.00 ? 16 ETA A CB 4 16
+HETATM 952 O O . ETA A 1 16 ? 2.413 11.753 8.649 1.00 0.00 ? 16 ETA A O 4 16
+HETATM 953 C C . FVA B 1 1 ? 3.539 -0.159 3.389 1.00 0.00 ? 1 FVA B C 4 1
+HETATM 954 N N . FVA B 1 1 ? 2.272 0.134 1.332 1.00 0.00 ? 1 FVA B N 4 1
+HETATM 955 O O . FVA B 1 1 ? 3.888 0.970 3.733 1.00 0.00 ? 1 FVA B O 4 1
+HETATM 956 C CA . FVA B 1 1 ? 3.435 -0.522 1.906 1.00 0.00 ? 1 FVA B CA 4 1
+HETATM 957 C CB . FVA B 1 1 ? 4.689 -0.152 1.111 1.00 0.00 ? 1 FVA B CB 4 1
+HETATM 958 C CG1 . FVA B 1 1 ? 5.905 -0.932 1.613 1.00 0.00 ? 1 FVA B CG1 4 1
+HETATM 959 C CG2 . FVA B 1 1 ? 4.474 -0.376 -0.387 1.00 0.00 ? 1 FVA B CG2 4 1
+HETATM 960 O O1 . FVA B 1 1 ? 1.365 -1.780 0.524 1.00 0.00 ? 1 FVA B O1 4 1
+HETATM 961 C CN . FVA B 1 1 ? 1.344 -0.562 0.693 1.00 0.00 ? 1 FVA B CN 4 1
+ ATOM 962 N N . GLY B 1 2 ? 3.230 -1.136 4.228 1.00 0.00 ? 2 GLY B N 4 2
+ ATOM 963 C CA . GLY B 1 2 ? 3.285 -0.935 5.666 1.00 0.00 ? 2 GLY B CA 4 2
+ ATOM 964 C C . GLY B 1 2 ? 2.405 -1.950 6.396 1.00 0.00 ? 2 GLY B C 4 2
+ ATOM 965 O O . GLY B 1 2 ? 2.896 -2.973 6.873 1.00 0.00 ? 2 GLY B O 4 2
+ ATOM 966 N N . ALA B 1 3 ? 1.120 -1.635 6.461 1.00 0.00 ? 3 ALA B N 4 3
+ ATOM 967 C CA . ALA B 1 3 ? 0.167 -2.507 7.125 1.00 0.00 ? 3 ALA B CA 4 3
+ ATOM 968 C C . ALA B 1 3 ? -1.222 -2.292 6.521 1.00 0.00 ? 3 ALA B C 4 3
+ ATOM 969 O O . ALA B 1 3 ? -1.551 -1.188 6.091 1.00 0.00 ? 3 ALA B O 4 3
+ ATOM 970 C CB . ALA B 1 3 ? 0.196 -2.242 8.632 1.00 0.00 ? 3 ALA B CB 4 3
+HETATM 971 N N . DLE B 1 4 ? -2.000 -3.365 6.509 1.00 0.00 ? 4 DLE B N 4 4
+HETATM 972 C CA . DLE B 1 4 ? -3.346 -3.306 5.966 1.00 0.00 ? 4 DLE B CA 4 4
+HETATM 973 C CB . DLE B 1 4 ? -4.379 -3.549 7.068 1.00 0.00 ? 4 DLE B CB 4 4
+HETATM 974 C CG . DLE B 1 4 ? -5.791 -3.255 6.553 1.00 0.00 ? 4 DLE B CG 4 4
+HETATM 975 C CD1 . DLE B 1 4 ? -6.516 -4.546 6.172 1.00 0.00 ? 4 DLE B CD1 4 4
+HETATM 976 C CD2 . DLE B 1 4 ? -6.583 -2.429 7.569 1.00 0.00 ? 4 DLE B CD2 4 4
+HETATM 977 C C . DLE B 1 4 ? -3.460 -4.281 4.791 1.00 0.00 ? 4 DLE B C 4 4
+HETATM 978 O O . DLE B 1 4 ? -3.074 -5.443 4.905 1.00 0.00 ? 4 DLE B O 4 4
+ ATOM 979 N N . ALA B 1 5 ? -3.991 -3.770 3.690 1.00 0.00 ? 5 ALA B N 4 5
+ ATOM 980 C CA . ALA B 1 5 ? -4.160 -4.580 2.496 1.00 0.00 ? 5 ALA B CA 4 5
+ ATOM 981 C C . ALA B 1 5 ? -3.154 -4.133 1.434 1.00 0.00 ? 5 ALA B C 4 5
+ ATOM 982 O O . ALA B 1 5 ? -3.176 -2.984 0.998 1.00 0.00 ? 5 ALA B O 4 5
+ ATOM 983 C CB . ALA B 1 5 ? -5.607 -4.475 2.008 1.00 0.00 ? 5 ALA B CB 4 5
+HETATM 984 N N . DVA B 1 6 ? -2.294 -5.065 1.051 1.00 0.00 ? 6 DVA B N 4 6
+HETATM 985 C CA . DVA B 1 6 ? -1.281 -4.782 0.048 1.00 0.00 ? 6 DVA B CA 4 6
+HETATM 986 C CB . DVA B 1 6 ? -1.779 -5.204 -1.335 1.00 0.00 ? 6 DVA B CB 4 6
+HETATM 987 C CG1 . DVA B 1 6 ? -3.052 -4.446 -1.713 1.00 0.00 ? 6 DVA B CG1 4 6
+HETATM 988 C CG2 . DVA B 1 6 ? -0.690 -5.013 -2.393 1.00 0.00 ? 6 DVA B CG2 4 6
+HETATM 989 C C . DVA B 1 6 ? 0.030 -5.466 0.446 1.00 0.00 ? 6 DVA B C 4 6
+HETATM 990 O O . DVA B 1 6 ? 0.092 -6.691 0.536 1.00 0.00 ? 6 DVA B O 4 6
+ ATOM 991 N N . VAL B 1 7 ? 1.044 -4.644 0.674 1.00 0.00 ? 7 VAL B N 4 7
+ ATOM 992 C CA . VAL B 1 7 ? 2.348 -5.154 1.060 1.00 0.00 ? 7 VAL B CA 4 7
+ ATOM 993 C C . VAL B 1 7 ? 2.642 -4.753 2.507 1.00 0.00 ? 7 VAL B C 4 7
+ ATOM 994 O O . VAL B 1 7 ? 2.348 -3.630 2.914 1.00 0.00 ? 7 VAL B O 4 7
+ ATOM 995 C CB . VAL B 1 7 ? 3.413 -4.665 0.076 1.00 0.00 ? 7 VAL B CB 4 7
+ ATOM 996 C CG1 . VAL B 1 7 ? 4.730 -5.418 0.275 1.00 0.00 ? 7 VAL B CG1 4 7
+ ATOM 997 C CG2 . VAL B 1 7 ? 2.923 -4.788 -1.368 1.00 0.00 ? 7 VAL B CG2 4 7
+HETATM 998 N N . DVA B 1 8 ? 3.216 -5.691 3.243 1.00 0.00 ? 8 DVA B N 4 8
+HETATM 999 C CA . DVA B 1 8 ? 3.552 -5.450 4.636 1.00 0.00 ? 8 DVA B CA 4 8
+HETATM 1000 C CB . DVA B 1 8 ? 5.064 -5.274 4.786 1.00 0.00 ? 8 DVA B CB 4 8
+HETATM 1001 C CG1 . DVA B 1 8 ? 5.529 -3.959 4.157 1.00 0.00 ? 8 DVA B CG1 4 8
+HETATM 1002 C CG2 . DVA B 1 8 ? 5.482 -5.357 6.256 1.00 0.00 ? 8 DVA B CG2 4 8
+HETATM 1003 C C . DVA B 1 8 ? 2.994 -6.585 5.495 1.00 0.00 ? 8 DVA B C 4 8
+HETATM 1004 O O . DVA B 1 8 ? 3.082 -7.754 5.120 1.00 0.00 ? 8 DVA B O 4 8
+ ATOM 1005 N N . TRP B 1 9 ? 2.431 -6.203 6.633 1.00 0.00 ? 9 TRP B N 4 9
+ ATOM 1006 C CA . TRP B 1 9 ? 1.859 -7.174 7.548 1.00 0.00 ? 9 TRP B CA 4 9
+ ATOM 1007 C C . TRP B 1 9 ? 0.366 -6.871 7.686 1.00 0.00 ? 9 TRP B C 4 9
+ ATOM 1008 O O . TRP B 1 9 ? -0.015 -5.760 8.049 1.00 0.00 ? 9 TRP B O 4 9
+ ATOM 1009 C CB . TRP B 1 9 ? 2.597 -7.165 8.889 1.00 0.00 ? 9 TRP B CB 4 9
+ ATOM 1010 C CG . TRP B 1 9 ? 1.862 -7.905 10.008 1.00 0.00 ? 9 TRP B CG 4 9
+ ATOM 1011 C CD1 . TRP B 1 9 ? 1.883 -9.217 10.284 1.00 0.00 ? 9 TRP B CD1 4 9
+ ATOM 1012 C CD2 . TRP B 1 9 ? 0.998 -7.364 10.999 1.00 0.00 ? 9 TRP B CD2 4 9
+ ATOM 1013 N NE1 . TRP B 1 9 ? 1.092 -9.518 11.373 1.00 0.00 ? 9 TRP B NE1 4 9
+ ATOM 1014 C CE2 . TRP B 1 9 ? 0.533 -8.328 11.823 1.00 0.00 ? 9 TRP B CE2 4 9
+ ATOM 1015 C CE3 . TRP B 1 9 ? 0.614 -6.020 11.186 1.00 0.00 ? 9 TRP B CE3 4 9
+ ATOM 1016 C CZ2 . TRP B 1 9 ? -0.338 -8.104 12.896 1.00 0.00 ? 9 TRP B CZ2 4 9
+ ATOM 1017 C CZ3 . TRP B 1 9 ? -0.256 -5.796 12.258 1.00 0.00 ? 9 TRP B CZ3 4 9
+ ATOM 1018 C CH2 . TRP B 1 9 ? -0.735 -6.788 13.106 1.00 0.00 ? 9 TRP B CH2 4 9
+HETATM 1019 N N . DLE B 1 10 ? -0.440 -7.880 7.389 1.00 0.00 ? 10 DLE B N 4 10
+HETATM 1020 C CA . DLE B 1 10 ? -1.884 -7.736 7.474 1.00 0.00 ? 10 DLE B CA 4 10
+HETATM 1021 C CB . DLE B 1 10 ? -2.348 -7.845 8.928 1.00 0.00 ? 10 DLE B CB 4 10
+HETATM 1022 C CG . DLE B 1 10 ? -3.521 -6.898 9.188 1.00 0.00 ? 10 DLE B CG 4 10
+HETATM 1023 C CD1 . DLE B 1 10 ? -4.756 -7.323 8.390 1.00 0.00 ? 10 DLE B CD1 4 10
+HETATM 1024 C CD2 . DLE B 1 10 ? -3.815 -6.788 10.686 1.00 0.00 ? 10 DLE B CD2 4 10
+HETATM 1025 C C . DLE B 1 10 ? -2.550 -8.749 6.540 1.00 0.00 ? 10 DLE B C 4 10
+HETATM 1026 O O . DLE B 1 10 ? -2.884 -9.856 6.956 1.00 0.00 ? 10 DLE B O 4 10
+ ATOM 1027 N N . TRP B 1 11 ? -2.721 -8.331 5.294 1.00 0.00 ? 11 TRP B N 4 11
+ ATOM 1028 C CA . TRP B 1 11 ? -3.342 -9.188 4.297 1.00 0.00 ? 11 TRP B CA 4 11
+ ATOM 1029 C C . TRP B 1 11 ? -2.793 -8.790 2.925 1.00 0.00 ? 11 TRP B C 4 11
+ ATOM 1030 O O . TRP B 1 11 ? -2.343 -7.661 2.737 1.00 0.00 ? 11 TRP B O 4 11
+ ATOM 1031 C CB . TRP B 1 11 ? -4.867 -9.107 4.377 1.00 0.00 ? 11 TRP B CB 4 11
+ ATOM 1032 C CG . TRP B 1 11 ? -5.473 -9.912 5.529 1.00 0.00 ? 11 TRP B CG 4 11
+ ATOM 1033 C CD1 . TRP B 1 11 ? -5.168 -11.159 5.915 1.00 0.00 ? 11 TRP B CD1 4 11
+ ATOM 1034 C CD2 . TRP B 1 11 ? -6.489 -9.512 6.440 1.00 0.00 ? 11 TRP B CD2 4 11
+ ATOM 1035 N NE1 . TRP B 1 11 ? -5.927 -11.553 6.998 1.00 0.00 ? 11 TRP B NE1 4 11
+ ATOM 1036 C CE2 . TRP B 1 11 ? -6.767 -10.494 7.325 1.00 0.00 ? 11 TRP B CE2 4 11
+ ATOM 1037 C CE3 . TRP B 1 11 ? -7.178 -8.283 6.498 1.00 0.00 ? 11 TRP B CE3 4 11
+ ATOM 1038 C CZ2 . TRP B 1 11 ? -7.721 -10.399 8.345 1.00 0.00 ? 11 TRP B CZ2 4 11
+ ATOM 1039 C CZ3 . TRP B 1 11 ? -8.133 -8.188 7.518 1.00 0.00 ? 11 TRP B CZ3 4 11
+ ATOM 1040 C CH2 . TRP B 1 11 ? -8.418 -9.198 8.429 1.00 0.00 ? 11 TRP B CH2 4 11
+HETATM 1041 N N . DLE B 1 12 ? -2.849 -9.740 2.003 1.00 0.00 ? 12 DLE B N 4 12
+HETATM 1042 C CA . DLE B 1 12 ? -2.363 -9.503 0.654 1.00 0.00 ? 12 DLE B CA 4 12
+HETATM 1043 C CB . DLE B 1 12 ? -3.458 -9.807 -0.370 1.00 0.00 ? 12 DLE B CB 4 12
+HETATM 1044 C CG . DLE B 1 12 ? -4.724 -9.009 -0.054 1.00 0.00 ? 12 DLE B CG 4 12
+HETATM 1045 C CD1 . DLE B 1 12 ? -4.579 -7.551 -0.497 1.00 0.00 ? 12 DLE B CD1 4 12
+HETATM 1046 C CD2 . DLE B 1 12 ? -5.959 -9.674 -0.666 1.00 0.00 ? 12 DLE B CD2 4 12
+HETATM 1047 C C . DLE B 1 12 ? -1.076 -10.300 0.432 1.00 0.00 ? 12 DLE B C 4 12
+HETATM 1048 O O . DLE B 1 12 ? -1.123 -11.501 0.171 1.00 0.00 ? 12 DLE B O 4 12
+ ATOM 1049 N N . TRP B 1 13 ? 0.043 -9.600 0.547 1.00 0.00 ? 13 TRP B N 4 13
+ ATOM 1050 C CA . TRP B 1 13 ? 1.341 -10.227 0.362 1.00 0.00 ? 13 TRP B CA 4 13
+ ATOM 1051 C C . TRP B 1 13 ? 2.233 -9.820 1.535 1.00 0.00 ? 13 TRP B C 4 13
+ ATOM 1052 O O . TRP B 1 13 ? 1.929 -8.867 2.249 1.00 0.00 ? 13 TRP B O 4 13
+ ATOM 1053 C CB . TRP B 1 13 ? 1.936 -9.863 -0.999 1.00 0.00 ? 13 TRP B CB 4 13
+ ATOM 1054 C CG . TRP B 1 13 ? 1.203 -10.486 -2.188 1.00 0.00 ? 13 TRP B CG 4 13
+ ATOM 1055 C CD1 . TRP B 1 13 ? 1.462 -11.649 -2.800 1.00 0.00 ? 13 TRP B CD1 4 13
+ ATOM 1056 C CD2 . TRP B 1 13 ? 0.087 -9.968 -2.900 1.00 0.00 ? 13 TRP B CD2 4 13
+ ATOM 1057 N NE1 . TRP B 1 13 ? 0.584 -11.881 -3.839 1.00 0.00 ? 13 TRP B NE1 4 13
+ ATOM 1058 C CE2 . TRP B 1 13 ? -0.289 -10.801 -3.894 1.00 0.00 ? 13 TRP B CE2 4 13
+ ATOM 1059 C CE3 . TRP B 1 13 ? -0.607 -8.760 -2.683 1.00 0.00 ? 13 TRP B CE3 4 13
+ ATOM 1060 C CZ2 . TRP B 1 13 ? -1.356 -10.566 -4.769 1.00 0.00 ? 13 TRP B CZ2 4 13
+ ATOM 1061 C CZ3 . TRP B 1 13 ? -1.673 -8.524 -3.557 1.00 0.00 ? 13 TRP B CZ3 4 13
+ ATOM 1062 C CH2 . TRP B 1 13 ? -2.060 -9.382 -4.580 1.00 0.00 ? 13 TRP B CH2 4 13
+HETATM 1063 N N . DLE B 1 14 ? 3.318 -10.563 1.697 1.00 0.00 ? 14 DLE B N 4 14
+HETATM 1064 C CA . DLE B 1 14 ? 4.258 -10.292 2.771 1.00 0.00 ? 14 DLE B CA 4 14
+HETATM 1065 C CB . DLE B 1 14 ? 5.697 -10.382 2.261 1.00 0.00 ? 14 DLE B CB 4 14
+HETATM 1066 C CG . DLE B 1 14 ? 5.978 -9.270 1.249 1.00 0.00 ? 14 DLE B CG 4 14
+HETATM 1067 C CD1 . DLE B 1 14 ? 6.504 -8.014 1.948 1.00 0.00 ? 14 DLE B CD1 4 14
+HETATM 1068 C CD2 . DLE B 1 14 ? 6.925 -9.754 0.150 1.00 0.00 ? 14 DLE B CD2 4 14
+HETATM 1069 C C . DLE B 1 14 ? 3.964 -11.224 3.949 1.00 0.00 ? 14 DLE B C 4 14
+HETATM 1070 O O . DLE B 1 14 ? 4.469 -12.345 3.998 1.00 0.00 ? 14 DLE B O 4 14
+ ATOM 1071 N N . TRP B 1 15 ? 3.148 -10.726 4.866 1.00 0.00 ? 15 TRP B N 4 15
+ ATOM 1072 C CA . TRP B 1 15 ? 2.781 -11.501 6.039 1.00 0.00 ? 15 TRP B CA 4 15
+ ATOM 1073 C C . TRP B 1 15 ? 1.286 -11.297 6.292 1.00 0.00 ? 15 TRP B C 4 15
+ ATOM 1074 O O . TRP B 1 15 ? 0.777 -10.184 6.162 1.00 0.00 ? 15 TRP B O 4 15
+ ATOM 1075 C CB . TRP B 1 15 ? 3.648 -11.121 7.242 1.00 0.00 ? 15 TRP B CB 4 15
+ ATOM 1076 C CG . TRP B 1 15 ? 5.127 -11.480 7.080 1.00 0.00 ? 15 TRP B CG 4 15
+ ATOM 1077 C CD1 . TRP B 1 15 ? 5.740 -12.624 7.411 1.00 0.00 ? 15 TRP B CD1 4 15
+ ATOM 1078 C CD2 . TRP B 1 15 ? 6.171 -10.677 6.543 1.00 0.00 ? 15 TRP B CD2 4 15
+ ATOM 1079 N NE1 . TRP B 1 15 ? 7.087 -12.581 7.116 1.00 0.00 ? 15 TRP B NE1 4 15
+ ATOM 1080 C CE2 . TRP B 1 15 ? 7.351 -11.333 6.563 1.00 0.00 ? 15 TRP B CE2 4 15
+ ATOM 1081 C CE3 . TRP B 1 15 ? 6.093 -9.365 6.034 1.00 0.00 ? 15 TRP B CE3 4 15
+ ATOM 1082 C CZ2 . TRP B 1 15 ? 8.562 -10.804 6.101 1.00 0.00 ? 15 TRP B CZ2 4 15
+ ATOM 1083 C CZ3 . TRP B 1 15 ? 7.304 -8.836 5.573 1.00 0.00 ? 15 TRP B CZ3 4 15
+ ATOM 1084 C CH2 . TRP B 1 15 ? 8.519 -9.511 5.592 1.00 0.00 ? 15 TRP B CH2 4 15
+HETATM 1085 C CA . ETA B 1 16 ? -0.803 -12.341 6.921 1.00 0.00 ? 16 ETA B CA 4 16
+HETATM 1086 N N . ETA B 1 16 ? 0.624 -12.387 6.649 1.00 0.00 ? 16 ETA B N 4 16
+HETATM 1087 C CB . ETA B 1 16 ? -1.035 -11.846 8.350 1.00 0.00 ? 16 ETA B CB 4 16
+HETATM 1088 O O . ETA B 1 16 ? -2.421 -11.774 8.672 1.00 0.00 ? 16 ETA B O 4 16
+HETATM 1089 C C . FVA A 1 1 ? -3.451 0.088 3.147 1.00 0.00 ? 1 FVA A C 5 1
+HETATM 1090 N N . FVA A 1 1 ? -2.287 -0.142 1.022 1.00 0.00 ? 1 FVA A N 5 1
+HETATM 1091 O O . FVA A 1 1 ? -3.720 -1.072 3.455 1.00 0.00 ? 1 FVA A O 5 1
+HETATM 1092 C CA . FVA A 1 1 ? -3.408 0.510 1.677 1.00 0.00 ? 1 FVA A CA 5 1
+HETATM 1093 C CB . FVA A 1 1 ? -4.705 0.198 0.927 1.00 0.00 ? 1 FVA A CB 5 1
+HETATM 1094 C CG1 . FVA A 1 1 ? -5.878 0.990 1.508 1.00 0.00 ? 1 FVA A CG1 5 1
+HETATM 1095 C CG2 . FVA A 1 1 ? -4.550 0.465 -0.572 1.00 0.00 ? 1 FVA A CG2 5 1
+HETATM 1096 O O1 . FVA A 1 1 ? -1.287 1.795 0.401 1.00 0.00 ? 1 FVA A O1 5 1
+HETATM 1097 C CN . FVA A 1 1 ? -1.328 0.567 0.444 1.00 0.00 ? 1 FVA A CN 5 1
+ ATOM 1098 N N . GLY A 1 2 ? -3.182 1.052 4.014 1.00 0.00 ? 2 GLY A N 5 2
+ ATOM 1099 C CA . GLY A 1 2 ? -3.187 0.795 5.444 1.00 0.00 ? 2 GLY A CA 5 2
+ ATOM 1100 C C . GLY A 1 2 ? -2.411 1.877 6.198 1.00 0.00 ? 2 GLY A C 5 2
+ ATOM 1101 O O . GLY A 1 2 ? -2.974 2.908 6.565 1.00 0.00 ? 2 GLY A O 5 2
+ ATOM 1102 N N . ALA A 1 3 ? -1.131 1.606 6.408 1.00 0.00 ? 3 ALA A N 5 3
+ ATOM 1103 C CA . ALA A 1 3 ? -0.273 2.543 7.111 1.00 0.00 ? 3 ALA A CA 5 3
+ ATOM 1104 C C . ALA A 1 3 ? 1.176 2.332 6.668 1.00 0.00 ? 3 ALA A C 5 3
+ ATOM 1105 O O . ALA A 1 3 ? 1.544 1.242 6.234 1.00 0.00 ? 3 ALA A O 5 3
+ ATOM 1106 C CB . ALA A 1 3 ? -0.452 2.366 8.620 1.00 0.00 ? 3 ALA A CB 5 3
+HETATM 1107 N N . DLE A 1 4 ? 1.960 3.393 6.794 1.00 0.00 ? 4 DLE A N 5 4
+HETATM 1108 C CA . DLE A 1 4 ? 3.361 3.338 6.412 1.00 0.00 ? 4 DLE A CA 5 4
+HETATM 1109 C CB . DLE A 1 4 ? 4.258 3.573 7.629 1.00 0.00 ? 4 DLE A CB 5 4
+HETATM 1110 C CG . DLE A 1 4 ? 5.732 3.561 7.218 1.00 0.00 ? 4 DLE A CG 5 4
+HETATM 1111 C CD1 . DLE A 1 4 ? 6.627 4.003 8.378 1.00 0.00 ? 4 DLE A CD1 5 4
+HETATM 1112 C CD2 . DLE A 1 4 ? 6.137 2.191 6.670 1.00 0.00 ? 4 DLE A CD2 5 4
+HETATM 1113 C C . DLE A 1 4 ? 3.612 4.320 5.265 1.00 0.00 ? 4 DLE A C 5 4
+HETATM 1114 O O . DLE A 1 4 ? 3.536 5.533 5.454 1.00 0.00 ? 4 DLE A O 5 4
+ ATOM 1115 N N . ALA A 1 5 ? 3.905 3.758 4.101 1.00 0.00 ? 5 ALA A N 5 5
+ ATOM 1116 C CA . ALA A 1 5 ? 4.167 4.569 2.924 1.00 0.00 ? 5 ALA A CA 5 5
+ ATOM 1117 C C . ALA A 1 5 ? 3.244 4.123 1.788 1.00 0.00 ? 5 ALA A C 5 5
+ ATOM 1118 O O . ALA A 1 5 ? 3.276 2.965 1.376 1.00 0.00 ? 5 ALA A O 5 5
+ ATOM 1119 C CB . ALA A 1 5 ? 5.646 4.462 2.550 1.00 0.00 ? 5 ALA A CB 5 5
+HETATM 1120 N N . DVA A 1 6 ? 2.444 5.067 1.313 1.00 0.00 ? 6 DVA A N 5 6
+HETATM 1121 C CA . DVA A 1 6 ? 1.515 4.786 0.232 1.00 0.00 ? 6 DVA A CA 5 6
+HETATM 1122 C CB . DVA A 1 6 ? 2.117 5.227 -1.103 1.00 0.00 ? 6 DVA A CB 5 6
+HETATM 1123 C CG1 . DVA A 1 6 ? 3.438 4.505 -1.375 1.00 0.00 ? 6 DVA A CG1 5 6
+HETATM 1124 C CG2 . DVA A 1 6 ? 1.126 5.010 -2.249 1.00 0.00 ? 6 DVA A CG2 5 6
+HETATM 1125 C C . DVA A 1 6 ? 0.172 5.456 0.533 1.00 0.00 ? 6 DVA A C 5 6
+HETATM 1126 O O . DVA A 1 6 ? 0.092 6.680 0.625 1.00 0.00 ? 6 DVA A O 5 6
+ ATOM 1127 N N . VAL A 1 7 ? -0.848 4.623 0.678 1.00 0.00 ? 7 VAL A N 5 7
+ ATOM 1128 C CA . VAL A 1 7 ? -2.183 5.120 0.967 1.00 0.00 ? 7 VAL A CA 5 7
+ ATOM 1129 C C . VAL A 1 7 ? -2.554 4.765 2.408 1.00 0.00 ? 7 VAL A C 5 7
+ ATOM 1130 O O . VAL A 1 7 ? -2.341 3.636 2.848 1.00 0.00 ? 7 VAL A O 5 7
+ ATOM 1131 C CB . VAL A 1 7 ? -3.178 4.571 -0.058 1.00 0.00 ? 7 VAL A CB 5 7
+ ATOM 1132 C CG1 . VAL A 1 7 ? -4.525 5.290 0.046 1.00 0.00 ? 7 VAL A CG1 5 7
+ ATOM 1133 C CG2 . VAL A 1 7 ? -2.613 4.667 -1.477 1.00 0.00 ? 7 VAL A CG2 5 7
+HETATM 1134 N N . DVA A 1 8 ? -3.103 5.750 3.104 1.00 0.00 ? 8 DVA A N 5 8
+HETATM 1135 C CA . DVA A 1 8 ? -3.505 5.557 4.486 1.00 0.00 ? 8 DVA A CA 5 8
+HETATM 1136 C CB . DVA A 1 8 ? -5.018 5.342 4.566 1.00 0.00 ? 8 DVA A CB 5 8
+HETATM 1137 C CG1 . DVA A 1 8 ? -5.410 3.984 3.981 1.00 0.00 ? 8 DVA A CG1 5 8
+HETATM 1138 C CG2 . DVA A 1 8 ? -5.517 5.485 6.005 1.00 0.00 ? 8 DVA A CG2 5 8
+HETATM 1139 C C . DVA A 1 8 ? -3.025 6.744 5.324 1.00 0.00 ? 8 DVA A C 5 8
+HETATM 1140 O O . DVA A 1 8 ? -3.184 7.895 4.923 1.00 0.00 ? 8 DVA A O 5 8
+ ATOM 1141 N N . TRP A 1 9 ? -2.448 6.422 6.472 1.00 0.00 ? 9 TRP A N 5 9
+ ATOM 1142 C CA . TRP A 1 9 ? -1.944 7.447 7.370 1.00 0.00 ? 9 TRP A CA 5 9
+ ATOM 1143 C C . TRP A 1 9 ? -0.442 7.221 7.550 1.00 0.00 ? 9 TRP A C 5 9
+ ATOM 1144 O O . TRP A 1 9 ? -0.005 6.098 7.801 1.00 0.00 ? 9 TRP A O 5 9
+ ATOM 1145 C CB . TRP A 1 9 ? -2.712 7.444 8.693 1.00 0.00 ? 9 TRP A CB 5 9
+ ATOM 1146 C CG . TRP A 1 9 ? -2.052 8.270 9.798 1.00 0.00 ? 9 TRP A CG 5 9
+ ATOM 1147 C CD1 . TRP A 1 9 ? -2.232 9.568 10.078 1.00 0.00 ? 9 TRP A CD1 5 9
+ ATOM 1148 C CD2 . TRP A 1 9 ? -1.104 7.841 10.767 1.00 0.00 ? 9 TRP A CD2 5 9
+ ATOM 1149 N NE1 . TRP A 1 9 ? -1.462 9.966 11.152 1.00 0.00 ? 9 TRP A NE1 5 9
+ ATOM 1150 C CE2 . TRP A 1 9 ? -0.745 8.856 11.583 1.00 0.00 ? 9 TRP A CE2 5 9
+ ATOM 1151 C CE3 . TRP A 1 9 ? -0.548 6.557 10.939 1.00 0.00 ? 9 TRP A CE3 5 9
+ ATOM 1152 C CZ2 . TRP A 1 9 ? 0.171 8.743 12.635 1.00 0.00 ? 9 TRP A CZ2 5 9
+ ATOM 1153 C CZ3 . TRP A 1 9 ? 0.368 6.445 11.991 1.00 0.00 ? 9 TRP A CZ3 5 9
+ ATOM 1154 C CH2 . TRP A 1 9 ? 0.737 7.489 12.831 1.00 0.00 ? 9 TRP A CH2 5 9
+HETATM 1155 N N . DLE A 1 10 ? 0.308 8.305 7.416 1.00 0.00 ? 10 DLE A N 5 10
+HETATM 1156 C CA . DLE A 1 10 ? 1.753 8.238 7.561 1.00 0.00 ? 10 DLE A CA 5 10
+HETATM 1157 C CB . DLE A 1 10 ? 2.157 8.484 9.016 1.00 0.00 ? 10 DLE A CB 5 10
+HETATM 1158 C CG . DLE A 1 10 ? 3.680 8.534 9.148 1.00 0.00 ? 10 DLE A CG 5 10
+HETATM 1159 C CD1 . DLE A 1 10 ? 4.095 9.099 10.507 1.00 0.00 ? 10 DLE A CD1 5 10
+HETATM 1160 C CD2 . DLE A 1 10 ? 4.298 7.159 8.885 1.00 0.00 ? 10 DLE A CD2 5 10
+HETATM 1161 C C . DLE A 1 10 ? 2.405 9.205 6.570 1.00 0.00 ? 10 DLE A C 5 10
+HETATM 1162 O O . DLE A 1 10 ? 2.541 10.393 6.855 1.00 0.00 ? 10 DLE A O 5 10
+ ATOM 1163 N N . TRP A 1 11 ? 2.792 8.658 5.427 1.00 0.00 ? 11 TRP A N 5 11
+ ATOM 1164 C CA . TRP A 1 11 ? 3.428 9.457 4.393 1.00 0.00 ? 11 TRP A CA 5 11
+ ATOM 1165 C C . TRP A 1 11 ? 2.915 8.968 3.036 1.00 0.00 ? 11 TRP A C 5 11
+ ATOM 1166 O O . TRP A 1 11 ? 2.497 7.819 2.904 1.00 0.00 ? 11 TRP A O 5 11
+ ATOM 1167 C CB . TRP A 1 11 ? 4.952 9.398 4.513 1.00 0.00 ? 11 TRP A CB 5 11
+ ATOM 1168 C CG . TRP A 1 11 ? 5.496 9.987 5.816 1.00 0.00 ? 11 TRP A CG 5 11
+ ATOM 1169 C CD1 . TRP A 1 11 ? 5.267 11.203 6.331 1.00 0.00 ? 11 TRP A CD1 5 11
+ ATOM 1170 C CD2 . TRP A 1 11 ? 6.363 9.375 6.761 1.00 0.00 ? 11 TRP A CD2 5 11
+ ATOM 1171 N NE1 . TRP A 1 11 ? 5.932 11.379 7.527 1.00 0.00 ? 11 TRP A NE1 5 11
+ ATOM 1172 C CE2 . TRP A 1 11 ? 6.629 10.206 7.792 1.00 0.00 ? 11 TRP A CE2 5 11
+ ATOM 1173 C CE3 . TRP A 1 11 ? 6.925 8.082 6.724 1.00 0.00 ? 11 TRP A CE3 5 11
+ ATOM 1174 C CZ2 . TRP A 1 11 ? 7.451 9.887 8.879 1.00 0.00 ? 11 TRP A CZ2 5 11
+ ATOM 1175 C CZ3 . TRP A 1 11 ? 7.747 7.763 7.812 1.00 0.00 ? 11 TRP A CZ3 5 11
+ ATOM 1176 C CH2 . TRP A 1 11 ? 8.021 8.619 8.872 1.00 0.00 ? 11 TRP A CH2 5 11
+HETATM 1177 N N . DLE A 1 12 ? 2.965 9.866 2.063 1.00 0.00 ? 12 DLE A N 5 12
+HETATM 1178 C CA . DLE A 1 12 ? 2.511 9.540 0.721 1.00 0.00 ? 12 DLE A CA 5 12
+HETATM 1179 C CB . DLE A 1 12 ? 3.635 9.762 -0.293 1.00 0.00 ? 12 DLE A CB 5 12
+HETATM 1180 C CG . DLE A 1 12 ? 4.928 9.101 0.187 1.00 0.00 ? 12 DLE A CG 5 12
+HETATM 1181 C CD1 . DLE A 1 12 ? 4.843 7.578 0.065 1.00 0.00 ? 12 DLE A CD1 5 12
+HETATM 1182 C CD2 . DLE A 1 12 ? 6.141 9.669 -0.552 1.00 0.00 ? 12 DLE A CD2 5 12
+HETATM 1183 C C . DLE A 1 12 ? 1.239 10.332 0.412 1.00 0.00 ? 12 DLE A C 5 12
+HETATM 1184 O O . DLE A 1 12 ? 1.303 11.522 0.105 1.00 0.00 ? 12 DLE A O 5 12
+ ATOM 1185 N N . TRP A 1 13 ? 0.113 9.641 0.503 1.00 0.00 ? 13 TRP A N 5 13
+ ATOM 1186 C CA . TRP A 1 13 ? -1.172 10.264 0.236 1.00 0.00 ? 13 TRP A CA 5 13
+ ATOM 1187 C C . TRP A 1 13 ? -2.134 9.864 1.357 1.00 0.00 ? 13 TRP A C 5 13
+ ATOM 1188 O O . TRP A 1 13 ? -1.873 8.914 2.094 1.00 0.00 ? 13 TRP A O 5 13
+ ATOM 1189 C CB . TRP A 1 13 ? -1.686 9.889 -1.155 1.00 0.00 ? 13 TRP A CB 5 13
+ ATOM 1190 C CG . TRP A 1 13 ? -0.879 10.500 -2.302 1.00 0.00 ? 13 TRP A CG 5 13
+ ATOM 1191 C CD1 . TRP A 1 13 ? -1.087 11.667 -2.927 1.00 0.00 ? 13 TRP A CD1 5 13
+ ATOM 1192 C CD2 . TRP A 1 13 ? 0.264 9.963 -2.954 1.00 0.00 ? 13 TRP A CD2 5 13
+ ATOM 1193 N NE1 . TRP A 1 13 ? -0.151 11.884 -3.917 1.00 0.00 ? 13 TRP A NE1 5 13
+ ATOM 1194 C CE2 . TRP A 1 13 ? 0.707 10.790 -3.926 1.00 0.00 ? 13 TRP A CE2 5 13
+ ATOM 1195 C CE3 . TRP A 1 13 ? 0.925 8.744 -2.700 1.00 0.00 ? 13 TRP A CE3 5 13
+ ATOM 1196 C CZ2 . TRP A 1 13 ? 1.815 10.537 -4.742 1.00 0.00 ? 13 TRP A CZ2 5 13
+ ATOM 1197 C CZ3 . TRP A 1 13 ? 2.034 8.490 -3.516 1.00 0.00 ? 13 TRP A CZ3 5 13
+ ATOM 1198 C CH2 . TRP A 1 13 ? 2.489 9.342 -4.516 1.00 0.00 ? 13 TRP A CH2 5 13
+HETATM 1199 N N . DLE A 1 14 ? -3.226 10.609 1.451 1.00 0.00 ? 14 DLE A N 5 14
+HETATM 1200 C CA . DLE A 1 14 ? -4.227 10.343 2.470 1.00 0.00 ? 14 DLE A CA 5 14
+HETATM 1201 C CB . DLE A 1 14 ? -5.630 10.364 1.860 1.00 0.00 ? 14 DLE A CB 5 14
+HETATM 1202 C CG . DLE A 1 14 ? -5.805 9.202 0.879 1.00 0.00 ? 14 DLE A CG 5 14
+HETATM 1203 C CD1 . DLE A 1 14 ? -6.370 7.968 1.586 1.00 0.00 ? 14 DLE A CD1 5 14
+HETATM 1204 C CD2 . DLE A 1 14 ? -6.661 9.620 -0.319 1.00 0.00 ? 14 DLE A CD2 5 14
+HETATM 1205 C C . DLE A 1 14 ? -4.046 11.329 3.626 1.00 0.00 ? 14 DLE A C 5 14
+HETATM 1206 O O . DLE A 1 14 ? -4.550 12.450 3.576 1.00 0.00 ? 14 DLE A O 5 14
+ ATOM 1207 N N . TRP A 1 15 ? -3.325 10.875 4.640 1.00 0.00 ? 15 TRP A N 5 15
+ ATOM 1208 C CA . TRP A 1 15 ? -3.071 11.703 5.807 1.00 0.00 ? 15 TRP A CA 5 15
+ ATOM 1209 C C . TRP A 1 15 ? -1.582 11.602 6.143 1.00 0.00 ? 15 TRP A C 5 15
+ ATOM 1210 O O . TRP A 1 15 ? -0.998 10.521 6.077 1.00 0.00 ? 15 TRP A O 5 15
+ ATOM 1211 C CB . TRP A 1 15 ? -3.975 11.299 6.973 1.00 0.00 ? 15 TRP A CB 5 15
+ ATOM 1212 C CG . TRP A 1 15 ? -5.460 11.587 6.738 1.00 0.00 ? 15 TRP A CG 5 15
+ ATOM 1213 C CD1 . TRP A 1 15 ? -6.141 12.702 7.036 1.00 0.00 ? 15 TRP A CD1 5 15
+ ATOM 1214 C CD2 . TRP A 1 15 ? -6.437 10.736 6.154 1.00 0.00 ? 15 TRP A CD2 5 15
+ ATOM 1215 N NE1 . TRP A 1 15 ? -7.469 12.594 6.675 1.00 0.00 ? 15 TRP A NE1 5 15
+ ATOM 1216 C CE2 . TRP A 1 15 ? -7.646 11.335 6.113 1.00 0.00 ? 15 TRP A CE2 5 15
+ ATOM 1217 C CE3 . TRP A 1 15 ? -6.272 9.428 5.654 1.00 0.00 ? 15 TRP A CE3 5 15
+ ATOM 1218 C CZ2 . TRP A 1 15 ? -8.807 10.749 5.594 1.00 0.00 ? 15 TRP A CZ2 5 15
+ ATOM 1219 C CZ3 . TRP A 1 15 ? -7.433 8.842 5.135 1.00 0.00 ? 15 TRP A CZ3 5 15
+ ATOM 1220 C CH2 . TRP A 1 15 ? -8.678 9.459 5.093 1.00 0.00 ? 15 TRP A CH2 5 15
+HETATM 1221 C CA . ETA A 1 16 ? 0.401 12.797 6.843 1.00 0.00 ? 16 ETA A CA 5 16
+HETATM 1222 N N . ETA A 1 16 ? -1.009 12.743 6.497 1.00 0.00 ? 16 ETA A N 5 16
+HETATM 1223 C CB . ETA A 1 16 ? 0.595 12.297 8.276 1.00 0.00 ? 16 ETA A CB 5 16
+HETATM 1224 O O . ETA A 1 16 ? 1.971 12.235 8.639 1.00 0.00 ? 16 ETA A O 5 16
+HETATM 1225 C C . FVA B 1 1 ? 3.451 -0.088 3.147 1.00 0.00 ? 1 FVA B C 5 1
+HETATM 1226 N N . FVA B 1 1 ? 2.287 0.142 1.022 1.00 0.00 ? 1 FVA B N 5 1
+HETATM 1227 O O . FVA B 1 1 ? 3.720 1.072 3.455 1.00 0.00 ? 1 FVA B O 5 1
+HETATM 1228 C CA . FVA B 1 1 ? 3.408 -0.510 1.677 1.00 0.00 ? 1 FVA B CA 5 1
+HETATM 1229 C CB . FVA B 1 1 ? 4.705 -0.198 0.927 1.00 0.00 ? 1 FVA B CB 5 1
+HETATM 1230 C CG1 . FVA B 1 1 ? 5.878 -0.990 1.508 1.00 0.00 ? 1 FVA B CG1 5 1
+HETATM 1231 C CG2 . FVA B 1 1 ? 4.550 -0.465 -0.572 1.00 0.00 ? 1 FVA B CG2 5 1
+HETATM 1232 O O1 . FVA B 1 1 ? 1.287 -1.795 0.401 1.00 0.00 ? 1 FVA B O1 5 1
+HETATM 1233 C CN . FVA B 1 1 ? 1.328 -0.567 0.444 1.00 0.00 ? 1 FVA B CN 5 1
+ ATOM 1234 N N . GLY B 1 2 ? 3.182 -1.052 4.014 1.00 0.00 ? 2 GLY B N 5 2
+ ATOM 1235 C CA . GLY B 1 2 ? 3.187 -0.795 5.444 1.00 0.00 ? 2 GLY B CA 5 2
+ ATOM 1236 C C . GLY B 1 2 ? 2.411 -1.877 6.198 1.00 0.00 ? 2 GLY B C 5 2
+ ATOM 1237 O O . GLY B 1 2 ? 2.974 -2.908 6.565 1.00 0.00 ? 2 GLY B O 5 2
+ ATOM 1238 N N . ALA B 1 3 ? 1.131 -1.606 6.408 1.00 0.00 ? 3 ALA B N 5 3
+ ATOM 1239 C CA . ALA B 1 3 ? 0.273 -2.543 7.111 1.00 0.00 ? 3 ALA B CA 5 3
+ ATOM 1240 C C . ALA B 1 3 ? -1.176 -2.332 6.668 1.00 0.00 ? 3 ALA B C 5 3
+ ATOM 1241 O O . ALA B 1 3 ? -1.544 -1.242 6.234 1.00 0.00 ? 3 ALA B O 5 3
+ ATOM 1242 C CB . ALA B 1 3 ? 0.452 -2.366 8.620 1.00 0.00 ? 3 ALA B CB 5 3
+HETATM 1243 N N . DLE B 1 4 ? -1.960 -3.393 6.794 1.00 0.00 ? 4 DLE B N 5 4
+HETATM 1244 C CA . DLE B 1 4 ? -3.361 -3.338 6.412 1.00 0.00 ? 4 DLE B CA 5 4
+HETATM 1245 C CB . DLE B 1 4 ? -4.258 -3.573 7.629 1.00 0.00 ? 4 DLE B CB 5 4
+HETATM 1246 C CG . DLE B 1 4 ? -5.732 -3.561 7.218 1.00 0.00 ? 4 DLE B CG 5 4
+HETATM 1247 C CD1 . DLE B 1 4 ? -6.627 -4.003 8.378 1.00 0.00 ? 4 DLE B CD1 5 4
+HETATM 1248 C CD2 . DLE B 1 4 ? -6.137 -2.191 6.670 1.00 0.00 ? 4 DLE B CD2 5 4
+HETATM 1249 C C . DLE B 1 4 ? -3.612 -4.320 5.265 1.00 0.00 ? 4 DLE B C 5 4
+HETATM 1250 O O . DLE B 1 4 ? -3.536 -5.533 5.454 1.00 0.00 ? 4 DLE B O 5 4
+ ATOM 1251 N N . ALA B 1 5 ? -3.905 -3.758 4.101 1.00 0.00 ? 5 ALA B N 5 5
+ ATOM 1252 C CA . ALA B 1 5 ? -4.167 -4.569 2.924 1.00 0.00 ? 5 ALA B CA 5 5
+ ATOM 1253 C C . ALA B 1 5 ? -3.244 -4.123 1.788 1.00 0.00 ? 5 ALA B C 5 5
+ ATOM 1254 O O . ALA B 1 5 ? -3.276 -2.965 1.376 1.00 0.00 ? 5 ALA B O 5 5
+ ATOM 1255 C CB . ALA B 1 5 ? -5.646 -4.462 2.550 1.00 0.00 ? 5 ALA B CB 5 5
+HETATM 1256 N N . DVA B 1 6 ? -2.444 -5.067 1.313 1.00 0.00 ? 6 DVA B N 5 6
+HETATM 1257 C CA . DVA B 1 6 ? -1.515 -4.786 0.232 1.00 0.00 ? 6 DVA B CA 5 6
+HETATM 1258 C CB . DVA B 1 6 ? -2.117 -5.227 -1.103 1.00 0.00 ? 6 DVA B CB 5 6
+HETATM 1259 C CG1 . DVA B 1 6 ? -3.438 -4.505 -1.375 1.00 0.00 ? 6 DVA B CG1 5 6
+HETATM 1260 C CG2 . DVA B 1 6 ? -1.126 -5.010 -2.249 1.00 0.00 ? 6 DVA B CG2 5 6
+HETATM 1261 C C . DVA B 1 6 ? -0.172 -5.456 0.533 1.00 0.00 ? 6 DVA B C 5 6
+HETATM 1262 O O . DVA B 1 6 ? -0.092 -6.680 0.625 1.00 0.00 ? 6 DVA B O 5 6
+ ATOM 1263 N N . VAL B 1 7 ? 0.848 -4.623 0.678 1.00 0.00 ? 7 VAL B N 5 7
+ ATOM 1264 C CA . VAL B 1 7 ? 2.183 -5.120 0.967 1.00 0.00 ? 7 VAL B CA 5 7
+ ATOM 1265 C C . VAL B 1 7 ? 2.554 -4.765 2.408 1.00 0.00 ? 7 VAL B C 5 7
+ ATOM 1266 O O . VAL B 1 7 ? 2.341 -3.636 2.848 1.00 0.00 ? 7 VAL B O 5 7
+ ATOM 1267 C CB . VAL B 1 7 ? 3.178 -4.571 -0.058 1.00 0.00 ? 7 VAL B CB 5 7
+ ATOM 1268 C CG1 . VAL B 1 7 ? 4.525 -5.290 0.046 1.00 0.00 ? 7 VAL B CG1 5 7
+ ATOM 1269 C CG2 . VAL B 1 7 ? 2.613 -4.667 -1.477 1.00 0.00 ? 7 VAL B CG2 5 7
+HETATM 1270 N N . DVA B 1 8 ? 3.103 -5.750 3.104 1.00 0.00 ? 8 DVA B N 5 8
+HETATM 1271 C CA . DVA B 1 8 ? 3.505 -5.557 4.486 1.00 0.00 ? 8 DVA B CA 5 8
+HETATM 1272 C CB . DVA B 1 8 ? 5.018 -5.342 4.566 1.00 0.00 ? 8 DVA B CB 5 8
+HETATM 1273 C CG1 . DVA B 1 8 ? 5.410 -3.984 3.981 1.00 0.00 ? 8 DVA B CG1 5 8
+HETATM 1274 C CG2 . DVA B 1 8 ? 5.517 -5.485 6.005 1.00 0.00 ? 8 DVA B CG2 5 8
+HETATM 1275 C C . DVA B 1 8 ? 3.025 -6.744 5.324 1.00 0.00 ? 8 DVA B C 5 8
+HETATM 1276 O O . DVA B 1 8 ? 3.184 -7.895 4.923 1.00 0.00 ? 8 DVA B O 5 8
+ ATOM 1277 N N . TRP B 1 9 ? 2.448 -6.422 6.472 1.00 0.00 ? 9 TRP B N 5 9
+ ATOM 1278 C CA . TRP B 1 9 ? 1.944 -7.447 7.370 1.00 0.00 ? 9 TRP B CA 5 9
+ ATOM 1279 C C . TRP B 1 9 ? 0.442 -7.221 7.550 1.00 0.00 ? 9 TRP B C 5 9
+ ATOM 1280 O O . TRP B 1 9 ? 0.005 -6.098 7.801 1.00 0.00 ? 9 TRP B O 5 9
+ ATOM 1281 C CB . TRP B 1 9 ? 2.712 -7.444 8.693 1.00 0.00 ? 9 TRP B CB 5 9
+ ATOM 1282 C CG . TRP B 1 9 ? 2.052 -8.270 9.798 1.00 0.00 ? 9 TRP B CG 5 9
+ ATOM 1283 C CD1 . TRP B 1 9 ? 2.232 -9.568 10.078 1.00 0.00 ? 9 TRP B CD1 5 9
+ ATOM 1284 C CD2 . TRP B 1 9 ? 1.104 -7.841 10.767 1.00 0.00 ? 9 TRP B CD2 5 9
+ ATOM 1285 N NE1 . TRP B 1 9 ? 1.462 -9.966 11.152 1.00 0.00 ? 9 TRP B NE1 5 9
+ ATOM 1286 C CE2 . TRP B 1 9 ? 0.745 -8.856 11.583 1.00 0.00 ? 9 TRP B CE2 5 9
+ ATOM 1287 C CE3 . TRP B 1 9 ? 0.548 -6.557 10.939 1.00 0.00 ? 9 TRP B CE3 5 9
+ ATOM 1288 C CZ2 . TRP B 1 9 ? -0.171 -8.743 12.635 1.00 0.00 ? 9 TRP B CZ2 5 9
+ ATOM 1289 C CZ3 . TRP B 1 9 ? -0.368 -6.445 11.991 1.00 0.00 ? 9 TRP B CZ3 5 9
+ ATOM 1290 C CH2 . TRP B 1 9 ? -0.737 -7.489 12.831 1.00 0.00 ? 9 TRP B CH2 5 9
+HETATM 1291 N N . DLE B 1 10 ? -0.308 -8.305 7.416 1.00 0.00 ? 10 DLE B N 5 10
+HETATM 1292 C CA . DLE B 1 10 ? -1.753 -8.238 7.561 1.00 0.00 ? 10 DLE B CA 5 10
+HETATM 1293 C CB . DLE B 1 10 ? -2.157 -8.484 9.016 1.00 0.00 ? 10 DLE B CB 5 10
+HETATM 1294 C CG . DLE B 1 10 ? -3.680 -8.534 9.148 1.00 0.00 ? 10 DLE B CG 5 10
+HETATM 1295 C CD1 . DLE B 1 10 ? -4.095 -9.099 10.507 1.00 0.00 ? 10 DLE B CD1 5 10
+HETATM 1296 C CD2 . DLE B 1 10 ? -4.298 -7.159 8.885 1.00 0.00 ? 10 DLE B CD2 5 10
+HETATM 1297 C C . DLE B 1 10 ? -2.405 -9.205 6.570 1.00 0.00 ? 10 DLE B C 5 10
+HETATM 1298 O O . DLE B 1 10 ? -2.541 -10.393 6.855 1.00 0.00 ? 10 DLE B O 5 10
+ ATOM 1299 N N . TRP B 1 11 ? -2.792 -8.658 5.427 1.00 0.00 ? 11 TRP B N 5 11
+ ATOM 1300 C CA . TRP B 1 11 ? -3.428 -9.457 4.393 1.00 0.00 ? 11 TRP B CA 5 11
+ ATOM 1301 C C . TRP B 1 11 ? -2.915 -8.968 3.036 1.00 0.00 ? 11 TRP B C 5 11
+ ATOM 1302 O O . TRP B 1 11 ? -2.497 -7.819 2.904 1.00 0.00 ? 11 TRP B O 5 11
+ ATOM 1303 C CB . TRP B 1 11 ? -4.952 -9.398 4.513 1.00 0.00 ? 11 TRP B CB 5 11
+ ATOM 1304 C CG . TRP B 1 11 ? -5.496 -9.987 5.816 1.00 0.00 ? 11 TRP B CG 5 11
+ ATOM 1305 C CD1 . TRP B 1 11 ? -5.267 -11.203 6.331 1.00 0.00 ? 11 TRP B CD1 5 11
+ ATOM 1306 C CD2 . TRP B 1 11 ? -6.363 -9.375 6.761 1.00 0.00 ? 11 TRP B CD2 5 11
+ ATOM 1307 N NE1 . TRP B 1 11 ? -5.932 -11.379 7.527 1.00 0.00 ? 11 TRP B NE1 5 11
+ ATOM 1308 C CE2 . TRP B 1 11 ? -6.629 -10.206 7.792 1.00 0.00 ? 11 TRP B CE2 5 11
+ ATOM 1309 C CE3 . TRP B 1 11 ? -6.925 -8.082 6.724 1.00 0.00 ? 11 TRP B CE3 5 11
+ ATOM 1310 C CZ2 . TRP B 1 11 ? -7.451 -9.887 8.879 1.00 0.00 ? 11 TRP B CZ2 5 11
+ ATOM 1311 C CZ3 . TRP B 1 11 ? -7.747 -7.763 7.812 1.00 0.00 ? 11 TRP B CZ3 5 11
+ ATOM 1312 C CH2 . TRP B 1 11 ? -8.021 -8.619 8.872 1.00 0.00 ? 11 TRP B CH2 5 11
+HETATM 1313 N N . DLE B 1 12 ? -2.965 -9.866 2.063 1.00 0.00 ? 12 DLE B N 5 12
+HETATM 1314 C CA . DLE B 1 12 ? -2.511 -9.540 0.721 1.00 0.00 ? 12 DLE B CA 5 12
+HETATM 1315 C CB . DLE B 1 12 ? -3.635 -9.762 -0.293 1.00 0.00 ? 12 DLE B CB 5 12
+HETATM 1316 C CG . DLE B 1 12 ? -4.928 -9.101 0.187 1.00 0.00 ? 12 DLE B CG 5 12
+HETATM 1317 C CD1 . DLE B 1 12 ? -4.843 -7.578 0.065 1.00 0.00 ? 12 DLE B CD1 5 12
+HETATM 1318 C CD2 . DLE B 1 12 ? -6.141 -9.669 -0.552 1.00 0.00 ? 12 DLE B CD2 5 12
+HETATM 1319 C C . DLE B 1 12 ? -1.239 -10.332 0.412 1.00 0.00 ? 12 DLE B C 5 12
+HETATM 1320 O O . DLE B 1 12 ? -1.303 -11.522 0.105 1.00 0.00 ? 12 DLE B O 5 12
+ ATOM 1321 N N . TRP B 1 13 ? -0.113 -9.641 0.503 1.00 0.00 ? 13 TRP B N 5 13
+ ATOM 1322 C CA . TRP B 1 13 ? 1.172 -10.264 0.236 1.00 0.00 ? 13 TRP B CA 5 13
+ ATOM 1323 C C . TRP B 1 13 ? 2.134 -9.864 1.357 1.00 0.00 ? 13 TRP B C 5 13
+ ATOM 1324 O O . TRP B 1 13 ? 1.873 -8.914 2.094 1.00 0.00 ? 13 TRP B O 5 13
+ ATOM 1325 C CB . TRP B 1 13 ? 1.686 -9.889 -1.155 1.00 0.00 ? 13 TRP B CB 5 13
+ ATOM 1326 C CG . TRP B 1 13 ? 0.879 -10.500 -2.302 1.00 0.00 ? 13 TRP B CG 5 13
+ ATOM 1327 C CD1 . TRP B 1 13 ? 1.087 -11.667 -2.927 1.00 0.00 ? 13 TRP B CD1 5 13
+ ATOM 1328 C CD2 . TRP B 1 13 ? -0.264 -9.963 -2.954 1.00 0.00 ? 13 TRP B CD2 5 13
+ ATOM 1329 N NE1 . TRP B 1 13 ? 0.151 -11.884 -3.917 1.00 0.00 ? 13 TRP B NE1 5 13
+ ATOM 1330 C CE2 . TRP B 1 13 ? -0.707 -10.790 -3.926 1.00 0.00 ? 13 TRP B CE2 5 13
+ ATOM 1331 C CE3 . TRP B 1 13 ? -0.925 -8.744 -2.700 1.00 0.00 ? 13 TRP B CE3 5 13
+ ATOM 1332 C CZ2 . TRP B 1 13 ? -1.815 -10.537 -4.742 1.00 0.00 ? 13 TRP B CZ2 5 13
+ ATOM 1333 C CZ3 . TRP B 1 13 ? -2.034 -8.490 -3.516 1.00 0.00 ? 13 TRP B CZ3 5 13
+ ATOM 1334 C CH2 . TRP B 1 13 ? -2.489 -9.342 -4.516 1.00 0.00 ? 13 TRP B CH2 5 13
+HETATM 1335 N N . DLE B 1 14 ? 3.226 -10.609 1.451 1.00 0.00 ? 14 DLE B N 5 14
+HETATM 1336 C CA . DLE B 1 14 ? 4.227 -10.343 2.470 1.00 0.00 ? 14 DLE B CA 5 14
+HETATM 1337 C CB . DLE B 1 14 ? 5.630 -10.364 1.860 1.00 0.00 ? 14 DLE B CB 5 14
+HETATM 1338 C CG . DLE B 1 14 ? 5.805 -9.202 0.879 1.00 0.00 ? 14 DLE B CG 5 14
+HETATM 1339 C CD1 . DLE B 1 14 ? 6.370 -7.968 1.586 1.00 0.00 ? 14 DLE B CD1 5 14
+HETATM 1340 C CD2 . DLE B 1 14 ? 6.661 -9.620 -0.319 1.00 0.00 ? 14 DLE B CD2 5 14
+HETATM 1341 C C . DLE B 1 14 ? 4.046 -11.329 3.626 1.00 0.00 ? 14 DLE B C 5 14
+HETATM 1342 O O . DLE B 1 14 ? 4.550 -12.450 3.576 1.00 0.00 ? 14 DLE B O 5 14
+ ATOM 1343 N N . TRP B 1 15 ? 3.325 -10.875 4.640 1.00 0.00 ? 15 TRP B N 5 15
+ ATOM 1344 C CA . TRP B 1 15 ? 3.071 -11.703 5.807 1.00 0.00 ? 15 TRP B CA 5 15
+ ATOM 1345 C C . TRP B 1 15 ? 1.582 -11.602 6.143 1.00 0.00 ? 15 TRP B C 5 15
+ ATOM 1346 O O . TRP B 1 15 ? 0.998 -10.521 6.077 1.00 0.00 ? 15 TRP B O 5 15
+ ATOM 1347 C CB . TRP B 1 15 ? 3.975 -11.299 6.973 1.00 0.00 ? 15 TRP B CB 5 15
+ ATOM 1348 C CG . TRP B 1 15 ? 5.460 -11.587 6.738 1.00 0.00 ? 15 TRP B CG 5 15
+ ATOM 1349 C CD1 . TRP B 1 15 ? 6.141 -12.702 7.036 1.00 0.00 ? 15 TRP B CD1 5 15
+ ATOM 1350 C CD2 . TRP B 1 15 ? 6.437 -10.736 6.154 1.00 0.00 ? 15 TRP B CD2 5 15
+ ATOM 1351 N NE1 . TRP B 1 15 ? 7.469 -12.594 6.675 1.00 0.00 ? 15 TRP B NE1 5 15
+ ATOM 1352 C CE2 . TRP B 1 15 ? 7.646 -11.335 6.113 1.00 0.00 ? 15 TRP B CE2 5 15
+ ATOM 1353 C CE3 . TRP B 1 15 ? 6.272 -9.428 5.654 1.00 0.00 ? 15 TRP B CE3 5 15
+ ATOM 1354 C CZ2 . TRP B 1 15 ? 8.807 -10.749 5.594 1.00 0.00 ? 15 TRP B CZ2 5 15
+ ATOM 1355 C CZ3 . TRP B 1 15 ? 7.433 -8.842 5.135 1.00 0.00 ? 15 TRP B CZ3 5 15
+ ATOM 1356 C CH2 . TRP B 1 15 ? 8.678 -9.459 5.093 1.00 0.00 ? 15 TRP B CH2 5 15
+HETATM 1357 C CA . ETA B 1 16 ? -0.401 -12.797 6.843 1.00 0.00 ? 16 ETA B CA 5 16
+HETATM 1358 N N . ETA B 1 16 ? 1.009 -12.743 6.497 1.00 0.00 ? 16 ETA B N 5 16
+HETATM 1359 C CB . ETA B 1 16 ? -0.595 -12.297 8.276 1.00 0.00 ? 16 ETA B CB 5 16
+HETATM 1360 O O . ETA B 1 16 ? -1.971 -12.235 8.639 1.00 0.00 ? 16 ETA B O 5 16
+#
+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 FVA 1 1 1 FVA FVA A . n
+A 1 2 GLY 2 2 2 GLY GLY A . n
+A 1 3 ALA 3 3 3 ALA ALA A . n
+A 1 4 DLE 4 4 4 DLE DLE A . n
+A 1 5 ALA 5 5 5 ALA ALA A . n
+A 1 6 DVA 6 6 6 DVA DVA A . n
+A 1 7 VAL 7 7 7 VAL VAL A . n
+A 1 8 DVA 8 8 8 DVA DVA A . n
+A 1 9 TRP 9 9 9 TRP TRP A . n
+A 1 10 DLE 10 10 10 DLE DLE A . n
+A 1 11 TRP 11 11 11 TRP TRP A . n
+A 1 12 DLE 12 12 12 DLE DLE A . n
+A 1 13 TRP 13 13 13 TRP TRP A . n
+A 1 14 DLE 14 14 14 DLE DLE A . n
+A 1 15 TRP 15 15 15 TRP TRP A . n
+A 1 16 ETA 16 16 16 ETA ETA A . n
+B 1 1 FVA 1 1 1 FVA FVA B . n
+B 1 2 GLY 2 2 2 GLY GLY B . n
+B 1 3 ALA 3 3 3 ALA ALA B . n
+B 1 4 DLE 4 4 4 DLE DLE B . n
+B 1 5 ALA 5 5 5 ALA ALA B . n
+B 1 6 DVA 6 6 6 DVA DVA B . n
+B 1 7 VAL 7 7 7 VAL VAL B . n
+B 1 8 DVA 8 8 8 DVA DVA B . n
+B 1 9 TRP 9 9 9 TRP TRP B . n
+B 1 10 DLE 10 10 10 DLE DLE B . n
+B 1 11 TRP 11 11 11 TRP TRP B . n
+B 1 12 DLE 12 12 12 DLE DLE B . n
+B 1 13 TRP 13 13 13 TRP TRP B . n
+B 1 14 DLE 14 14 14 DLE DLE B . n
+B 1 15 TRP 15 15 15 TRP TRP B . n
+B 1 16 ETA 16 16 16 ETA ETA B . n
+#
+_pdbx_molecule_features.prd_id PRD_000150
+_pdbx_molecule_features.name "GRAMICIDIN A"
+_pdbx_molecule_features.type Polypeptide
+_pdbx_molecule_features.class Antibiotic
+_pdbx_molecule_features.details
+;GRAMICIDIN A IS A HEXADECAMERIC HELICAL PEPTIDE
+ WITH ALTERNATING D,L CHARACTERISTICS.
+ THE N-TERM IS FORMYLATED (RESIDUE 0).
+ THE C-TERM IS CAPPED WITH ETHANOLAMINE (RESIDUE 16).
+;
+
+
+#
+loop_
+_pdbx_molecule.instance_id
+_pdbx_molecule.prd_id
+_pdbx_molecule.asym_id
+1 PRD_000150 A
+2 PRD_000150 B
+#
+_pdbx_struct_assembly.id 1
+_pdbx_struct_assembly.details software_defined_assembly
+_pdbx_struct_assembly.method_details PQS
+_pdbx_struct_assembly.oligomeric_details dimeric
+_pdbx_struct_assembly.oligomeric_count 2
+
+#
+_pdbx_struct_assembly_gen.assembly_id 1
+_pdbx_struct_assembly_gen.oper_expression 1
+_pdbx_struct_assembly_gen.asym_id_list A,B
+
+#
+_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
+
+#
+_pdbx_entry_details.entry_id 1GRM
+_pdbx_entry_details.compound_details
+;GRAMICIDIN IS A HETEROGENEOUS MIXTURE OF SEVERAL COMPOUNDS
+ INCLUDING GRAMICIDIN A, B AND C WHICH ARE OBTAINED FROM
+ BACILLUS BREVIS AND CALLED COLLECTIVELY GRAMICIDIN D
+ HERE, GRAMICIDIN A IS REPRESENTED BY THE SEQUENCE (SEQRES)
+;
+
+_pdbx_entry_details.source_details ?
+_pdbx_entry_details.nonpolymer_details ?
+_pdbx_entry_details.sequence_details ?
+
+#
+loop_
+_pdbx_validate_rmsd_angle.id
+_pdbx_validate_rmsd_angle.PDB_model_num
+_pdbx_validate_rmsd_angle.auth_atom_id_1
+_pdbx_validate_rmsd_angle.auth_asym_id_1
+_pdbx_validate_rmsd_angle.auth_comp_id_1
+_pdbx_validate_rmsd_angle.auth_seq_id_1
+_pdbx_validate_rmsd_angle.PDB_ins_code_1
+_pdbx_validate_rmsd_angle.label_alt_id_1
+_pdbx_validate_rmsd_angle.auth_atom_id_2
+_pdbx_validate_rmsd_angle.auth_asym_id_2
+_pdbx_validate_rmsd_angle.auth_comp_id_2
+_pdbx_validate_rmsd_angle.auth_seq_id_2
+_pdbx_validate_rmsd_angle.PDB_ins_code_2
+_pdbx_validate_rmsd_angle.label_alt_id_2
+_pdbx_validate_rmsd_angle.auth_atom_id_3
+_pdbx_validate_rmsd_angle.auth_asym_id_3
+_pdbx_validate_rmsd_angle.auth_comp_id_3
+_pdbx_validate_rmsd_angle.auth_seq_id_3
+_pdbx_validate_rmsd_angle.PDB_ins_code_3
+_pdbx_validate_rmsd_angle.label_alt_id_3
+_pdbx_validate_rmsd_angle.angle_value
+_pdbx_validate_rmsd_angle.angle_target_value
+_pdbx_validate_rmsd_angle.angle_deviation
+_pdbx_validate_rmsd_angle.angle_standard_deviation
+_pdbx_validate_rmsd_angle.linker_flag
+ 1 1 CG A TRP 9 ? ? CD2 A TRP 9 ? ? CE3 A TRP 9 ? ? 128.36 133.90 -5.54 0.90 N
+ 2 1 CG A TRP 11 ? ? CD2 A TRP 11 ? ? CE3 A TRP 11 ? ? 128.36 133.90 -5.54 0.90 N
+ 3 1 CG A TRP 13 ? ? CD2 A TRP 13 ? ? CE3 A TRP 13 ? ? 128.31 133.90 -5.59 0.90 N
+ 4 1 CG A TRP 15 ? ? CD2 A TRP 15 ? ? CE3 A TRP 15 ? ? 128.32 133.90 -5.58 0.90 N
+ 5 1 CG B TRP 9 ? ? CD2 B TRP 9 ? ? CE3 B TRP 9 ? ? 128.33 133.90 -5.57 0.90 N
+ 6 1 CG B TRP 11 ? ? CD2 B TRP 11 ? ? CE3 B TRP 11 ? ? 128.39 133.90 -5.51 0.90 N
+ 7 1 CG B TRP 13 ? ? CD2 B TRP 13 ? ? CE3 B TRP 13 ? ? 128.30 133.90 -5.60 0.90 N
+ 8 1 CG B TRP 15 ? ? CD2 B TRP 15 ? ? CE3 B TRP 15 ? ? 128.40 133.90 -5.50 0.90 N
+ 9 2 CG A TRP 9 ? ? CD2 A TRP 9 ? ? CE3 A TRP 9 ? ? 128.36 133.90 -5.54 0.90 N
+10 2 CG A TRP 11 ? ? CD2 A TRP 11 ? ? CE3 A TRP 11 ? ? 128.35 133.90 -5.55 0.90 N
+11 2 CG A TRP 13 ? ? CD2 A TRP 13 ? ? CE3 A TRP 13 ? ? 128.32 133.90 -5.58 0.90 N
+12 2 CG A TRP 15 ? ? CD2 A TRP 15 ? ? CE3 A TRP 15 ? ? 128.33 133.90 -5.57 0.90 N
+13 2 CG B TRP 9 ? ? CD2 B TRP 9 ? ? CE3 B TRP 9 ? ? 128.36 133.90 -5.54 0.90 N
+14 2 CG B TRP 11 ? ? CD2 B TRP 11 ? ? CE3 B TRP 11 ? ? 128.41 133.90 -5.49 0.90 N
+15 2 CG B TRP 13 ? ? CD2 B TRP 13 ? ? CE3 B TRP 13 ? ? 128.33 133.90 -5.57 0.90 N
+16 2 CG B TRP 15 ? ? CD2 B TRP 15 ? ? CE3 B TRP 15 ? ? 128.35 133.90 -5.55 0.90 N
+17 3 CG A TRP 9 ? ? CD2 A TRP 9 ? ? CE3 A TRP 9 ? ? 128.32 133.90 -5.58 0.90 N
+18 3 CG A TRP 11 ? ? CD2 A TRP 11 ? ? CE3 A TRP 11 ? ? 128.34 133.90 -5.56 0.90 N
+19 3 CG A TRP 13 ? ? CD2 A TRP 13 ? ? CE3 A TRP 13 ? ? 128.40 133.90 -5.50 0.90 N
+20 3 CG A TRP 15 ? ? CD2 A TRP 15 ? ? CE3 A TRP 15 ? ? 128.34 133.90 -5.56 0.90 N
+21 3 CG B TRP 9 ? ? CD2 B TRP 9 ? ? CE3 B TRP 9 ? ? 128.30 133.90 -5.60 0.90 N
+22 3 CG B TRP 11 ? ? CD2 B TRP 11 ? ? CE3 B TRP 11 ? ? 128.30 133.90 -5.60 0.90 N
+23 3 CG B TRP 13 ? ? CD2 B TRP 13 ? ? CE3 B TRP 13 ? ? 128.39 133.90 -5.51 0.90 N
+24 3 CG B TRP 15 ? ? CD2 B TRP 15 ? ? CE3 B TRP 15 ? ? 128.41 133.90 -5.49 0.90 N
+25 4 CG A TRP 9 ? ? CD2 A TRP 9 ? ? CE3 A TRP 9 ? ? 128.37 133.90 -5.53 0.90 N
+26 4 CG A TRP 11 ? ? CD2 A TRP 11 ? ? CE3 A TRP 11 ? ? 128.37 133.90 -5.53 0.90 N
+27 4 CG A TRP 13 ? ? CD2 A TRP 13 ? ? CE3 A TRP 13 ? ? 128.35 133.90 -5.55 0.90 N
+28 4 CG A TRP 15 ? ? CD2 A TRP 15 ? ? CE3 A TRP 15 ? ? 128.38 133.90 -5.52 0.90 N
+29 4 CG B TRP 9 ? ? CD2 B TRP 9 ? ? CE3 B TRP 9 ? ? 128.36 133.90 -5.54 0.90 N
+30 4 CG B TRP 11 ? ? CD2 B TRP 11 ? ? CE3 B TRP 11 ? ? 128.36 133.90 -5.54 0.90 N
+31 4 CG B TRP 13 ? ? CD2 B TRP 13 ? ? CE3 B TRP 13 ? ? 128.43 133.90 -5.47 0.90 N
+32 4 CG B TRP 15 ? ? CD2 B TRP 15 ? ? CE3 B TRP 15 ? ? 128.41 133.90 -5.49 0.90 N
+33 5 CG A TRP 9 ? ? CD2 A TRP 9 ? ? CE3 A TRP 9 ? ? 128.38 133.90 -5.52 0.90 N
+34 5 CG A TRP 11 ? ? CD2 A TRP 11 ? ? CE3 A TRP 11 ? ? 128.35 133.90 -5.55 0.90 N
+35 5 CG A TRP 13 ? ? CD2 A TRP 13 ? ? CE3 A TRP 13 ? ? 128.40 133.90 -5.50 0.90 N
+36 5 CG A TRP 15 ? ? CD2 A TRP 15 ? ? CE3 A TRP 15 ? ? 128.37 133.90 -5.53 0.90 N
+37 5 CG B TRP 9 ? ? CD2 B TRP 9 ? ? CE3 B TRP 9 ? ? 128.38 133.90 -5.52 0.90 N
+38 5 CG B TRP 11 ? ? CD2 B TRP 11 ? ? CE3 B TRP 11 ? ? 128.35 133.90 -5.55 0.90 N
+39 5 CG B TRP 13 ? ? CD2 B TRP 13 ? ? CE3 B TRP 13 ? ? 128.40 133.90 -5.50 0.90 N
+40 5 CG B TRP 15 ? ? CD2 B TRP 15 ? ? CE3 B TRP 15 ? ? 128.37 133.90 -5.53 0.90 N
+#
+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.label_alt_id
+_pdbx_validate_torsion.phi
+_pdbx_validate_torsion.psi
+1 4 DLE A 10 ? ? 155.35 -87.67
+2 4 DLE B 10 ? ? 155.35 -87.66
+#
+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
+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
+DLE N 1 N N CA SING
+DLE N 2 N N H SING
+DLE N 3 N N H2 SING
+DLE N 4 N CA CB SING
+DLE N 5 N CA C SING
+DLE N 6 N CA HA SING
+DLE N 7 N CB CG SING
+DLE N 8 N CB HB2 SING
+DLE N 9 N CB HB3 SING
+DLE N 10 N CG CD1 SING
+DLE N 11 N CG CD2 SING
+DLE N 12 N CG HG SING
+DLE N 13 N CD1 HD11 SING
+DLE N 14 N CD1 HD12 SING
+DLE N 15 N CD1 HD13 SING
+DLE N 16 N CD2 HD21 SING
+DLE N 17 N CD2 HD22 SING
+DLE N 18 N CD2 HD23 SING
+DLE N 19 N C O DOUB
+DLE N 20 N C OXT SING
+DLE N 21 N OXT HXT SING
+DVA N 1 N N CA SING
+DVA N 2 N N H SING
+DVA N 3 N N H2 SING
+DVA N 4 N CA CB SING
+DVA N 5 N CA C SING
+DVA N 6 N CA HA SING
+DVA N 7 N CB CG1 SING
+DVA N 8 N CB CG2 SING
+DVA N 9 N CB HB SING
+DVA N 10 N CG1 HG11 SING
+DVA N 11 N CG1 HG12 SING
+DVA N 12 N CG1 HG13 SING
+DVA N 13 N CG2 HG21 SING
+DVA N 14 N CG2 HG22 SING
+DVA N 15 N CG2 HG23 SING
+DVA N 16 N C O DOUB
+DVA N 17 N C OXT SING
+DVA N 18 N OXT HXT SING
+ETA N 1 N CA N SING
+ETA N 2 N CA CB SING
+ETA N 3 N CA HA1 SING
+ETA N 4 N CA HA2 SING
+ETA N 5 N N HN1 SING
+ETA N 6 N N HN2 SING
+ETA N 7 N CB O SING
+ETA N 8 N CB HB1 SING
+ETA N 9 N CB HB2 SING
+ETA N 10 N O HO SING
+FVA N 1 N O C DOUB
+FVA N 2 N C CA SING
+FVA N 3 N H N SING
+FVA N 4 N N CN SING
+FVA N 5 N N CA SING
+FVA N 6 N CB CA SING
+FVA N 7 N CA HA SING
+FVA N 8 N HB CB SING
+FVA N 9 N CB CG2 SING
+FVA N 10 N CB CG1 SING
+FVA N 11 N HG13 CG1 SING
+FVA N 12 N HG12 CG1 SING
+FVA N 13 N CG1 HG11 SING
+FVA N 14 N HG22 CG2 SING
+FVA N 15 N HG23 CG2 SING
+FVA N 16 N CG2 HG21 SING
+FVA N 17 N CN O1 DOUB
+FVA N 18 N HN CN SING
+FVA N 19 N C OXT SING
+FVA N 20 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
+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
+#
diff --git a/src/mol-base/collections/column.ts b/src/mol-base/collections/column.ts
index 887a9b60ba72c8d890a7f2517f28dacd7f5865d9..39285a46b073378521f35cbd9bd87ba3afa0b370 100644
--- a/src/mol-base/collections/column.ts
+++ b/src/mol-base/collections/column.ts
@@ -32,7 +32,6 @@ namespace Column {
export const int: Int = { T: 0, kind: 'int' };
export const float: Float = { T: 0, kind: 'float' };
-
export function vector(dim: number): Vector { return { T: [] as number[], dim, kind: 'vector' }; }
export function matrix(rows: number, cols: number): Matrix { return { T: [] as number[][], rows, cols, kind: 'matrix' }; }
export function aliased<T>(t: Type): Aliased<T> { return t as any as Aliased<T>; }
@@ -99,6 +98,10 @@ namespace Column {
return mapToArrayImpl(column, f, ctor || Array);
}
+ export function areEqual<T>(a: Column<T>, b: Column<T>) {
+ return areColumnsEqual(a, b);
+ }
+
/** Makes the column backned by an array. Useful for columns that accessed often. */
export function asArrayColumn<T>(c: Column<T>, array?: ArrayCtor<T>): Column<T> {
if (c['@array']) return c;
@@ -269,6 +272,28 @@ function mapToArrayImpl<T, S>(c: Column<T>, f: (v: T) => S, ctor: Column.ArrayCt
return ret;
}
+function areColumnsEqual(a: Column<any>, b: Column<any>) {
+ if (a.rowCount !== b.rowCount || a.isDefined !== b.isDefined || a['@type'].kind !== b['@type'].kind) return false;
+ if (!!a['@array'] && !!b['@array']) return areArraysEqual(a, b);
+ return areValuesEqual(a, b);
+}
+
+function areArraysEqual(a: Column<any>, b: Column<any>) {
+ const xs = a['@array']!, ys = b['@array']!;
+ for (let i = 0, _i = a.rowCount; i < _i; i++) {
+ if (xs[i] !== ys[i]) return false;
+ }
+ return true;
+}
+
+function areValuesEqual(a: Column<any>, b: Column<any>) {
+ const va = a.value, vb = b.value;
+ for (let i = 0, _i = a.rowCount; i < _i; i++) {
+ if (va(i) !== vb(i)) return false;
+ }
+ return true;
+}
+
export namespace ColumnHelpers {
export function getArrayBounds(rowCount: number, params?: Column.ToArrayParams<any>) {
const start = params && typeof params.start !== 'undefined' ? Math.max(Math.min(params.start, rowCount - 1), 0) : 0;
diff --git a/src/mol-base/collections/table.ts b/src/mol-base/collections/table.ts
index fa2386f053744baf39c2a45da25407f69293ca76..ec37c4db5ad7506371b4d69a2df8fea8e58ed87e 100644
--- a/src/mol-base/collections/table.ts
+++ b/src/mol-base/collections/table.ts
@@ -98,6 +98,20 @@ namespace Table {
}
return ret;
}
+
+ export function areEqual<T extends Table<Schema>>(a: T, b: T) {
+ if (a._rowCount !== b._rowCount) return false;
+ if (a._columns.length !== b._columns.length) return false;
+ for (const c of a._columns) {
+ if (!b[c]) return false;
+ }
+
+ for (const c of a._columns) {
+ if (!Column.areEqual(a[c], b[c])) return false;
+ }
+
+ return true;
+ }
}
export default Table
\ No newline at end of file
diff --git a/src/mol-base/utils/uuid.ts b/src/mol-base/utils/uuid.ts
index cf12110a8b26f8b2c9bbd64e9989c807993c56a7..ed7728d448c5d98ad359a683a15078055ef2ce57 100644
--- a/src/mol-base/utils/uuid.ts
+++ b/src/mol-base/utils/uuid.ts
@@ -6,12 +6,14 @@
import now from './time'
-export default function generateUUID() {
- let d = now();
+export default interface UUID extends String { '@type': 'uuid' }
+
+export function newUUID(): UUID {
+ let d = (+new Date()) + now();
const uuid = 'xxxxxxxx-xxxx-4xxx-yxxx-xxxxxxxxxxxx'.replace(/[xy]/g, function(c) {
const r = (d + Math.random()*16)%16 | 0;
d = Math.floor(d/16);
return (c==='x' ? r : (r&0x3|0x8)).toString(16);
});
- return uuid;
+ return uuid as any;
}
\ No newline at end of file
diff --git a/src/mol-data/model.ts b/src/mol-data/model.ts
index f04f3dd124cff750aa12711010b52112dcb7292e..32e3ce7c6560e3445bd6ccec2f4b3397672fa194 100644
--- a/src/mol-data/model.ts
+++ b/src/mol-data/model.ts
@@ -7,6 +7,7 @@
import * as Formats from './model/formats'
import HierarchyProperties from './model/properties/hierarchy'
import ConformationProperties from './model/properties/conformation'
+import UUID from '../mol-base/utils/uuid'
/**
* Interface to the "source data" of the molecule.
@@ -14,7 +15,7 @@ import ConformationProperties from './model/properties/conformation'
* "Atoms" are integers in the range [0, atomCount).
*/
interface Model extends Readonly<{
- id: string,
+ id: UUID,
model_num: number,
@@ -25,8 +26,8 @@ interface Model extends Readonly<{
// used for diffing.
version: {
- data: number,
- conformation: number
+ data: UUID,
+ conformation: UUID
},
atomCount: number
diff --git a/src/mol-data/model/builders/mmcif.ts b/src/mol-data/model/builders/mmcif.ts
index 32d5dfdb06513f64ae84e5e4f1036b4a70839958..f72e96514a50235e18c57e5c96f7bffdf6e70128 100644
--- a/src/mol-data/model/builders/mmcif.ts
+++ b/src/mol-data/model/builders/mmcif.ts
@@ -11,7 +11,7 @@ import Column from '../../../mol-base/collections/column'
import Table from '../../../mol-base/collections/table'
import Interval from '../../../mol-base/collections/integer/interval'
import Segmentation from '../../../mol-base/collections/integer/segmentation'
-import uuId from '../../../mol-base/utils/uuid'
+import { newUUID } from '../../../mol-base/utils/uuid'
import * as Hierarchy from '../properties/hierarchy'
import Conformation from '../properties/conformation'
import findHierarchyKeys from '../utils/hierarchy-keys'
@@ -45,18 +45,15 @@ function findHierarchyOffsets(data: mmCIF, bounds: Interval) {
return { residues, chains };
}
-function createHierarchyData(data: mmCIF, bounds: Interval, offsets: { residues: ArrayLike<number>, chains: ArrayLike<number> }): Hierarchy.HierarchyData {
+function createHierarchyData(data: mmCIF, bounds: Interval, offsets: { residues: ArrayLike<number>, chains: ArrayLike<number> }): Hierarchy.Data {
const { atom_site } = data;
const start = Interval.start(bounds), end = Interval.end(bounds);
const atoms = Table.ofColumns<Hierarchy.AtomsSchema>({
- id: Column.window(atom_site.id, start, end),
type_symbol: Column.ofArray({ array: Column.mapToArray(Column.window(atom_site.type_symbol, start, end), Hierarchy.ElementSymbol), type: Column.Type.aliased<Hierarchy.ElementSymbol>(Column.Type.str) }),
label_atom_id: Column.window(atom_site.label_atom_id, start, end),
auth_atom_id: Column.window(atom_site.auth_atom_id, start, end),
label_alt_id: Column.window(atom_site.label_alt_id, start, end),
- pdbx_formal_charge: Column.window(atom_site.pdbx_formal_charge, start, end),
- occupancy: Column.window(atom_site.occupancy, start, end),
- B_iso_or_equiv: Column.window(atom_site.B_iso_or_equiv, start, end),
+ pdbx_formal_charge: Column.window(atom_site.pdbx_formal_charge, start, end)
});
const residues = Table.view(atom_site, Hierarchy.ResiduesSchema, offsets.residues);
const chains = Table.view(atom_site, Hierarchy.ChainsSchema, offsets.chains);
@@ -67,29 +64,47 @@ function getConformation(data: mmCIF, bounds: Interval): Conformation {
const start = Interval.start(bounds), end = Interval.end(bounds);
const { atom_site } = data;
return {
+ id: Column.window(atom_site.id, start, end),
+ occupancy: Column.window(atom_site.occupancy, start, end),
+ B_iso_or_equiv: Column.window(atom_site.B_iso_or_equiv, start, end),
x: atom_site.Cartn_x.toArray({ array: Float32Array, start, end }),
y: atom_site.Cartn_y.toArray({ array: Float32Array, start, end }),
z: atom_site.Cartn_z.toArray({ array: Float32Array, start, end }),
}
}
-function createModel(raw: RawData, data: mmCIF, bounds: Interval): Model {
+function isHierarchyDataEqual(a: Hierarchy.Hierarchy, b: Hierarchy.Data) {
+ // need to cast because of how TS handles type resolution for interfaces https://github.com/Microsoft/TypeScript/issues/15300
+ return Table.areEqual(a.chains as Table<Hierarchy.ChainsSchema>, b.chains as Table<Hierarchy.ChainsSchema>)
+ && Table.areEqual(a.residues as Table<Hierarchy.ResiduesSchema>, b.residues as Table<Hierarchy.ResiduesSchema>)
+ && Table.areEqual(a.atoms as Table<Hierarchy.AtomsSchema>, b.atoms as Table<Hierarchy.AtomsSchema>)
+}
+
+function createModel(raw: RawData, data: mmCIF, bounds: Interval, previous?: Model): Model {
const hierarchyOffsets = findHierarchyOffsets(data, bounds);
+ const hierarchyData = createHierarchyData(data, bounds, hierarchyOffsets);
- const hierarchySegments: Hierarchy.HierarchySegmentation = {
+ if (previous && isHierarchyDataEqual(previous.hierarchy, hierarchyData)) {
+ return {
+ ...previous,
+ conformation: getConformation(data, bounds),
+ version: { data: previous.version.data, conformation: newUUID() }
+ };
+ }
+
+ const hierarchySegments: Hierarchy.Segments = {
residueSegments: Segmentation.ofOffsets(hierarchyOffsets.residues, bounds),
chainSegments: Segmentation.ofOffsets(hierarchyOffsets.chains, bounds),
}
- const hierarchyData = createHierarchyData(data, bounds, hierarchyOffsets);
const hierarchyKeys = findHierarchyKeys(hierarchyData, hierarchySegments);
return {
- id: uuId(),
+ id: newUUID(),
sourceData: raw,
model_num: data.atom_site.pdbx_PDB_model_num.value(Interval.start(bounds)),
hierarchy: { ...hierarchyData, ...hierarchyKeys, ...hierarchySegments },
conformation: getConformation(data, bounds),
- version: { data: 0, conformation: 0 },
+ version: { data: newUUID(), conformation: newUUID() },
atomCount: Interval.size(bounds)
};
}
@@ -104,7 +119,7 @@ function buildModels(data: mmCIF): ArrayLike<Model> {
let modelStart = 0;
while (modelStart < atomCount) {
const bounds = findModelBounds(data, modelStart);
- const model = createModel(raw, data, bounds);
+ const model = createModel(raw, data, bounds, models.length > 0 ? models[models.length - 1] : void 0);
models.push(model);
modelStart = Interval.end(bounds);
}
diff --git a/src/mol-data/model/properties/conformation.ts b/src/mol-data/model/properties/conformation.ts
index 0c46419445fc84d9feaede8ad24ea35b866f7878..9180c8d245726c9825486f2fb505ea145043f26d 100644
--- a/src/mol-data/model/properties/conformation.ts
+++ b/src/mol-data/model/properties/conformation.ts
@@ -4,7 +4,17 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
+import Column from '../../../mol-base/collections/column'
+
interface Conformation {
+ // ID is part of conformation because mmCIF is a leaky abstraction
+ // thats assigns different atom ids to corresponding atoms in different models
+ // ... go figure.
+ id: Column<number>,
+
+ occupancy: Column<number>,
+ B_iso_or_equiv: Column<number>
+
x: ArrayLike<number>,
y: ArrayLike<number>,
z: ArrayLike<number>
diff --git a/src/mol-data/model/properties/hierarchy.ts b/src/mol-data/model/properties/hierarchy.ts
index 9f13f137e673288725638e246c2d9ac592e6bb20..d77b2bfc53fee0bc5b584efd3317f18cc0fefa95 100644
--- a/src/mol-data/model/properties/hierarchy.ts
+++ b/src/mol-data/model/properties/hierarchy.ts
@@ -6,7 +6,7 @@
import Column from '../../../mol-base/collections/column'
import Table from '../../../mol-base/collections/table'
-import Segmentation from '../../../mol-base/collections/integer/segmentation'
+import IntervalSegmentation from '../../../mol-base/collections/integer/segmentation'
import { Schema as mmCIF } from '../../../mol-io/reader/cif/schema/mmcif'
const _esCache = Object.create(null);
@@ -16,18 +16,16 @@ export function ElementSymbol(s: string): ElementSymbol {
}
export const AtomsSchema = {
- id: mmCIF.atom_site.id,
type_symbol: Column.Type.aliased<ElementSymbol>(mmCIF.atom_site.type_symbol),
label_atom_id: mmCIF.atom_site.label_atom_id,
auth_atom_id: mmCIF.atom_site.auth_atom_id,
label_alt_id: mmCIF.atom_site.label_alt_id,
- pdbx_formal_charge: mmCIF.atom_site.pdbx_formal_charge,
- occupancy: mmCIF.atom_site.occupancy,
- B_iso_or_equiv: mmCIF.atom_site.B_iso_or_equiv
+ pdbx_formal_charge: mmCIF.atom_site.pdbx_formal_charge
+ // id, occupancy and B_iso_or_equiv are part of conformation
};
export type AtomsSchema = typeof AtomsSchema
-export interface Atoms extends Table<typeof AtomsSchema> { }
+export interface Atoms extends Table<AtomsSchema> { }
export const ResiduesSchema = {
group_PDB: mmCIF.atom_site.group_PDB,
@@ -37,36 +35,37 @@ export const ResiduesSchema = {
auth_seq_id: mmCIF.atom_site.auth_seq_id,
pdbx_PDB_ins_code: mmCIF.atom_site.pdbx_PDB_ins_code
};
-
-export interface Residues extends Table<typeof ResiduesSchema> { }
+export type ResiduesSchema = typeof ResiduesSchema
+export interface Residues extends Table<ResiduesSchema> { }
export const ChainsSchema = {
label_asym_id: mmCIF.atom_site.label_asym_id,
auth_asym_id: mmCIF.atom_site.auth_asym_id,
auth_comp_id: mmCIF.atom_site.auth_comp_id,
- label_entity_id: mmCIF.atom_site.label_entity_id,
- pdbx_PDB_model_num: mmCIF.atom_site.pdbx_PDB_model_num
+ label_entity_id: mmCIF.atom_site.label_entity_id
}
-
-export interface Chains extends Table<typeof ChainsSchema> { }
+export type ChainsSchema = typeof ChainsSchema
+export interface Chains extends Table<ChainsSchema> { }
export const EntitySchema = mmCIF['entity']
-export interface Entities extends Table<typeof EntitySchema> { }
+export type EntitySchema = typeof EntitySchema
+export interface Entities extends Table<EntitySchema> { }
-export interface HierarchyData {
+export interface Data {
atoms: Atoms,
residues: Residues,
chains: Chains,
entities: Entities
}
-export interface HierarchySegmentation {
- residueSegments: Segmentation,
- chainSegments: Segmentation
+export interface Segments {
+ residueSegments: IntervalSegmentation,
+ chainSegments: IntervalSegmentation
}
-export interface HierarchyKeys {
- // indicate whether the keys form an increasing sequence (in other words, the residues are sorted).
+export interface Keys {
+ // indicate whether the keys form an increasing sequence and within each chain, sequence numbers
+ // are in increasing order.
// monotonous sequences enable for example faster secodnary structure assignment.
isMonotonous: boolean,
@@ -83,7 +82,7 @@ export interface HierarchyKeys {
findResidueKey(entityId: string, label_asym_id: string, label_comp_id: string, auth_seq_id: number, pdbx_PDB_ins_code: string): number
}
-type _Hierarchy = HierarchyData & HierarchySegmentation & HierarchyKeys
+type _Hierarchy = Data & Segments & Keys
export interface Hierarchy extends _Hierarchy { }
export default Hierarchy
\ No newline at end of file
diff --git a/src/mol-data/model/utils/hierarchy-keys.ts b/src/mol-data/model/utils/hierarchy-keys.ts
index 806b024fb4f4e977111bfd09b56b366875216d38..96f4306e9394e8e7170bb4b099121952d6405b1e 100644
--- a/src/mol-data/model/utils/hierarchy-keys.ts
+++ b/src/mol-data/model/utils/hierarchy-keys.ts
@@ -5,7 +5,7 @@
*/
import Column from '../../../mol-base/collections/column'
-import { HierarchyData, HierarchySegmentation, HierarchyKeys } from '../properties/hierarchy'
+import { Data, Segments, Keys } from '../properties/hierarchy'
import Segmentation from '../../../mol-base/collections/integer/segmentation'
import Interval from '../../../mol-base/collections/integer/interval'
@@ -28,14 +28,14 @@ function getElementSubstructureKeyMap(map: Map<number, Map<string, number>>, key
}
function createLookUp(entity: Map<string, number>, chain: Map<number, Map<string, number>>, residue: Map<number, Map<string, number>>) {
- const findEntityKey: HierarchyKeys['findEntityKey'] = (id) => entity.has(id) ? entity.get(id)! : -1;
- const findChainKey: HierarchyKeys['findChainKey'] = (e, c) => {
+ const findEntityKey: Keys['findEntityKey'] = (id) => entity.has(id) ? entity.get(id)! : -1;
+ const findChainKey: Keys['findChainKey'] = (e, c) => {
if (!entity.has(e)) return -1;
const cm = chain.get(entity.get(e)!)!;
if (!cm.has(c)) return -1;
return cm.get(c)!;
}
- const findResidueKey: HierarchyKeys['findResidueKey'] = (e, c, name, seq, ins) => {
+ const findResidueKey: Keys['findResidueKey'] = (e, c, name, seq, ins) => {
if (!entity.has(e)) return -1;
const cm = chain.get(entity.get(e)!)!;
if (!cm.has(c)) return -1;
@@ -47,7 +47,7 @@ function createLookUp(entity: Map<string, number>, chain: Map<number, Map<string
return { findEntityKey, findChainKey, findResidueKey };
}
-function isMonotonous(xs: ArrayLike<number>) {
+function checkMonotonous(xs: ArrayLike<number>) {
for (let i = 1, _i = xs.length; i < _i; i++) {
if (xs[i] < xs[i - 1]) {
return false;
@@ -56,7 +56,7 @@ function isMonotonous(xs: ArrayLike<number>) {
return true;
}
-function create(data: HierarchyData, segments: HierarchySegmentation): HierarchyKeys {
+function create(data: Data, segments: Segments): Keys {
const { chains, residues, entities } = data;
const entityMap = Column.createFirstIndexMap(entities.id);
@@ -72,8 +72,9 @@ function create(data: HierarchyData, segments: HierarchySegmentation): Hierarchy
const atomSet = Interval.ofBounds(0, data.atoms._rowCount);
- const chainsIt = Segmentation.transientSegments(segments.chainSegments,atomSet);
+ let isMonotonous = true;
+ const chainsIt = Segmentation.transientSegments(segments.chainSegments, atomSet);
while (chainsIt.hasNext) {
const chainSegment = chainsIt.move();
const cI = chainSegment.index;
@@ -87,9 +88,13 @@ function create(data: HierarchyData, segments: HierarchySegmentation): Hierarchy
const residueMap = getElementSubstructureKeyMap(residueMaps, cKey);
const residuesIt = Segmentation.transientSegments(segments.residueSegments, atomSet, chainSegment);
+ let last_seq_id = Number.NEGATIVE_INFINITY;
while (residuesIt.hasNext) {
const residueSegment = residuesIt.move();
const rI = residueSegment.index;
+ const seq_id = auth_seq_id.value(rI);
+ if (seq_id < last_seq_id) isMonotonous = false;
+ last_seq_id = seq_id;
const residueId = getResidueId(label_comp_id.value(rI), auth_seq_id.value(rI), pdbx_PDB_ins_code.value(rI));
residueKey[rI] = getElementKey(residueMap, residueId, residueCounter);
}
@@ -98,7 +103,7 @@ function create(data: HierarchyData, segments: HierarchySegmentation): Hierarchy
const { findEntityKey, findChainKey, findResidueKey } = createLookUp(entityMap, chainMaps, residueMaps);
return {
- isMonotonous: isMonotonous(entityKey) && isMonotonous(chainKey) && isMonotonous(residueKey),
+ isMonotonous: isMonotonous && checkMonotonous(entityKey) && checkMonotonous(chainKey) && checkMonotonous(residueKey),
residueKey: residueKey,
chainKey: chainKey,
entityKey: entityKey,
diff --git a/src/script.ts b/src/script.ts
index e372af9e29b95ffe21a080538f5b700d570b801d..66007fddf116f9b75f46733d7bb7ad1967b6e1cb 100644
--- a/src/script.ts
+++ b/src/script.ts
@@ -118,17 +118,20 @@ async function runCIF(input: string | Uint8Array) {
const models = buildModels(mmcif);
console.timeEnd('createModels');
- console.log(models[0].hierarchy.isMonotonous);
- console.log(models[0].hierarchy.atoms.type_symbol.value(0));
- console.log(models[0].hierarchy.atoms.id.value(1));
- console.log(models[0].hierarchy.residues.auth_comp_id.value(0));
- console.log(models[0].hierarchy.residues.auth_comp_id.value(1));
- console.log(models[0].hierarchy.chains.auth_asym_id.value(0));
- console.log(models[0].hierarchy.chains.auth_asym_id.value(1));
- console.log(models[0].hierarchy.chains.label_asym_id.value(1));
- console.log(models[0].conformation.x[0]);
- console.log(models[0].conformation.y[0]);
- console.log(models[0].conformation.z[0]);
+ for (let i = 0; i < models.length; i++) {
+ console.log(models[i].version);
+ }
+
+ // console.log(models[0].hierarchy.isMonotonous);
+ // console.log(models[0].hierarchy.atoms.type_symbol.value(0));
+ // console.log(models[0].hierarchy.residues.auth_comp_id.value(0));
+ // console.log(models[0].hierarchy.residues.auth_comp_id.value(1));
+ // console.log(models[0].hierarchy.chains.auth_asym_id.value(0));
+ // console.log(models[0].hierarchy.chains.auth_asym_id.value(1));
+ // console.log(models[0].hierarchy.chains.label_asym_id.value(1));
+ // console.log(models[0].conformation.x[0]);
+ // console.log(models[0].conformation.y[0]);
+ // console.log(models[0].conformation.z[0]);
// const schema = await _dic()
// if (schema) {
@@ -143,7 +146,7 @@ async function runCIF(input: string | Uint8Array) {
}
export async function _cif() {
- let path = `./examples/1cbs_updated.cif`;
+ let path = `./examples/1grm_updated.cif`;
// path = '../test/3j3q.cif' // lets have a relative path for big test files
const input = await readFileAsync(path, 'utf8')
console.log('------------------');