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@@ -0,0 +1,1038 @@
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+data_1CRN
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+#
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+_entry.id 1CRN
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+#
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+_audit_conform.dict_name mmcif_pdbx.dic
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+_audit_conform.dict_version 4.024
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+_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
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+#
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+_database_2.database_id PDB
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+_database_2.database_code 1CRN
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+#
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+loop_
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+_database_PDB_rev.num
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+_database_PDB_rev.date
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+_database_PDB_rev.date_original
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+_database_PDB_rev.status
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+_database_PDB_rev.replaces
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+_database_PDB_rev.mod_type
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+1 1981-07-28 1981-04-30 ? 1CRN 0
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+2 1981-12-03 ? ? 1CRN 1
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+3 1983-09-30 ? ? 1CRN 1
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+4 1985-03-04 ? ? 1CRN 1
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+5 1987-04-16 ? ? 1CRN 1
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+6 2009-02-24 ? ? 1CRN 1
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+7 2012-07-11 ? ? 1CRN 1
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+#
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+loop_
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+_database_PDB_rev_record.rev_num
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+_database_PDB_rev_record.type
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+_database_PDB_rev_record.details
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+2 SHEET ?
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+3 REVDAT ?
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+4 REMARK ?
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+5 HEADER ?
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+6 VERSN ?
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+7 SCALE1 ?
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+7 VERSN ?
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+7 HEADER ?
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+#
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+_pdbx_database_status.status_code REL
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+_pdbx_database_status.entry_id 1CRN
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+_pdbx_database_status.deposit_site ?
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+_pdbx_database_status.process_site ?
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+_pdbx_database_status.SG_entry .
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+_pdbx_database_status.status_code_sf ?
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+_pdbx_database_status.status_code_mr ?
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+_pdbx_database_status.status_code_cs ?
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+_pdbx_database_status.methods_development_category ?
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+#
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+loop_
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+_audit_author.name
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+_audit_author.pdbx_ordinal
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+'Hendrickson, W.A.' 1
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+'Teeter, M.M.' 2
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+#
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+loop_
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+_citation.id
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+_citation.title
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+_citation.journal_abbrev
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+_citation.journal_volume
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+_citation.page_first
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+_citation.page_last
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+_citation.year
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+_citation.journal_id_ASTM
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+_citation.country
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+_citation.journal_id_ISSN
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+_citation.journal_id_CSD
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+_citation.book_publisher
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+_citation.pdbx_database_id_PubMed
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+_citation.pdbx_database_id_DOI
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+primary 'Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin.'
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+Proc.Natl.Acad.Sci.Usa 81 6014 6018 1984 PNASA6 US 0027-8424 0040 ? 16593516 10.1073/pnas.81.19.6014
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+1 'Structure of the Hydrophobic Protein Crambin Determined Directly from the Anomalous Scattering of Sulphur'
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+Nature 290 107 ? 1981 NATUAS UK 0028-0836 0006 ? ? ?
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+2 'Highly Ordered Crystals of the Plant Seed Protein Crambin'
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+J.Mol.Biol. 127 219 ? 1979 JMOBAK UK 0022-2836 0070 ? ? ?
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+#
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+loop_
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+_citation_author.citation_id
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+_citation_author.name
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+_citation_author.ordinal
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+primary 'Teeter, M.M.' 1
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+1 'Hendrickson, W.A.' 2
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+1 'Teeter, M.M.' 3
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+2 'Teeter, M.M.' 4
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+2 'Hendrickson, W.A.' 5
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+#
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+_cell.entry_id 1CRN
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+_cell.length_a 40.960
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+_cell.length_b 18.650
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+_cell.length_c 22.520
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+_cell.angle_alpha 90.00
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+_cell.angle_beta 90.77
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+_cell.angle_gamma 90.00
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+_cell.Z_PDB 2
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+_cell.pdbx_unique_axis ?
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+_cell.length_a_esd ?
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+_cell.length_b_esd ?
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+_cell.length_c_esd ?
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+_cell.angle_alpha_esd ?
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+_cell.angle_beta_esd ?
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+_cell.angle_gamma_esd ?
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+#
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+_symmetry.entry_id 1CRN
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+_symmetry.space_group_name_H-M 'P 1 21 1'
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+_symmetry.pdbx_full_space_group_name_H-M ?
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+_symmetry.cell_setting ?
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+_symmetry.Int_Tables_number ?
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+_symmetry.space_group_name_Hall ?
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+#
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+_entity.id 1
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+_entity.type polymer
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+_entity.src_method man
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+_entity.pdbx_description CRAMBIN
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+_entity.formula_weight 4738.464
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+_entity.pdbx_number_of_molecules 1
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+_entity.details ?
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+#
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+_entity_poly.entity_id 1
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+_entity_poly.type 'polypeptide(L)'
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+_entity_poly.nstd_linkage no
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+_entity_poly.nstd_monomer no
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+_entity_poly.pdbx_seq_one_letter_code TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
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+_entity_poly.pdbx_seq_one_letter_code_can TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
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+_entity_poly.pdbx_strand_id A
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+#
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+loop_
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+_entity_poly_seq.entity_id
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+_entity_poly_seq.num
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+_entity_poly_seq.mon_id
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+_entity_poly_seq.hetero
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+1 1 THR n
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+1 2 THR n
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+1 3 CYS n
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+1 4 CYS n
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+1 5 PRO n
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+1 6 SER n
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+1 7 ILE n
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+1 8 VAL n
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+1 9 ALA n
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+1 10 ARG n
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+1 11 SER n
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+1 12 ASN n
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+1 13 PHE n
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+1 14 ASN n
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+1 15 VAL n
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+1 16 CYS n
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+1 17 ARG n
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+1 18 LEU n
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+1 19 PRO n
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+1 20 GLY n
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+1 21 THR n
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+1 22 PRO n
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+1 23 GLU n
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+1 24 ALA n
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+1 25 ILE n
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+1 26 CYS n
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+1 27 ALA n
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+1 28 THR n
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+1 29 TYR n
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+1 30 THR n
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+1 31 GLY n
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+1 32 CYS n
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+1 33 ILE n
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+1 34 ILE n
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+1 35 ILE n
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+1 36 PRO n
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+1 37 GLY n
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+1 38 ALA n
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+1 39 THR n
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+1 40 CYS n
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+1 41 PRO n
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+1 42 GLY n
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+1 43 ASP n
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+1 44 TYR n
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+1 45 ALA n
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+1 46 ASN n
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+#
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+_entity_src_gen.entity_id 1
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+_entity_src_gen.gene_src_common_name ?
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+_entity_src_gen.gene_src_genus Crambe
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+_entity_src_gen.pdbx_gene_src_gene ?
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+_entity_src_gen.gene_src_species 'Crambe hispanica'
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+_entity_src_gen.gene_src_strain 'subsp. abyssinica'
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+_entity_src_gen.gene_src_tissue ?
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+_entity_src_gen.gene_src_tissue_fraction ?
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+_entity_src_gen.gene_src_details ?
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+_entity_src_gen.pdbx_gene_src_fragment ?
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+_entity_src_gen.pdbx_gene_src_scientific_name 'Crambe hispanica subsp. abyssinica'
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+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 3721
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+_entity_src_gen.pdbx_gene_src_variant ?
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+_entity_src_gen.pdbx_gene_src_cell_line ?
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+_entity_src_gen.pdbx_gene_src_atcc ?
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+_entity_src_gen.pdbx_gene_src_organ ?
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+_entity_src_gen.pdbx_gene_src_organelle ?
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+_entity_src_gen.pdbx_gene_src_cell ?
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+_entity_src_gen.pdbx_gene_src_cellular_location ?
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+_entity_src_gen.host_org_common_name ?
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+_entity_src_gen.pdbx_host_org_scientific_name ?
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+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ?
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+_entity_src_gen.host_org_genus ?
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+_entity_src_gen.pdbx_host_org_gene ?
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+_entity_src_gen.pdbx_host_org_organ ?
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+_entity_src_gen.host_org_species ?
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+_entity_src_gen.pdbx_host_org_tissue ?
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+_entity_src_gen.pdbx_host_org_tissue_fraction ?
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+_entity_src_gen.pdbx_host_org_strain ?
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+_entity_src_gen.pdbx_host_org_variant ?
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+_entity_src_gen.pdbx_host_org_cell_line ?
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+_entity_src_gen.pdbx_host_org_atcc ?
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+_entity_src_gen.pdbx_host_org_culture_collection ?
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+_entity_src_gen.pdbx_host_org_cell ?
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+_entity_src_gen.pdbx_host_org_organelle ?
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+_entity_src_gen.pdbx_host_org_cellular_location ?
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+_entity_src_gen.pdbx_host_org_vector_type ?
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+_entity_src_gen.pdbx_host_org_vector ?
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+_entity_src_gen.plasmid_name ?
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+_entity_src_gen.plasmid_details ?
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+_entity_src_gen.pdbx_description ?
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+#
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+_struct_ref.id 1
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+_struct_ref.db_name UNP
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+_struct_ref.db_code CRAM_CRAAB
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+_struct_ref.entity_id 1
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+_struct_ref.pdbx_db_accession P01542
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+_struct_ref.pdbx_align_begin 1
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+_struct_ref.pdbx_seq_one_letter_code TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
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+_struct_ref.biol_id .
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+#
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+_struct_ref_seq.align_id 1
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+_struct_ref_seq.ref_id 1
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+_struct_ref_seq.pdbx_PDB_id_code 1CRN
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+_struct_ref_seq.pdbx_strand_id A
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+_struct_ref_seq.seq_align_beg 1
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+_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
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+_struct_ref_seq.seq_align_end 46
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+_struct_ref_seq.pdbx_seq_align_end_ins_code ?
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+_struct_ref_seq.pdbx_db_accession P01542
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+_struct_ref_seq.db_align_beg 1
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+_struct_ref_seq.pdbx_db_align_beg_ins_code ?
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+_struct_ref_seq.db_align_end 46
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+_struct_ref_seq.pdbx_db_align_end_ins_code ?
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+_struct_ref_seq.pdbx_auth_seq_align_beg 1
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+_struct_ref_seq.pdbx_auth_seq_align_end 46
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+#
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+loop_
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+_chem_comp.id
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+_chem_comp.type
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+_chem_comp.mon_nstd_flag
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+_chem_comp.name
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+_chem_comp.pdbx_synonyms
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+_chem_comp.formula
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+_chem_comp.formula_weight
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+THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120
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+CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154
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+PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132
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+SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
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+ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174
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+VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147
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+ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094
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+ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210
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+ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119
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+PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191
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+LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174
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+GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067
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+GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130
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+TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191
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+ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104
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+#
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+_exptl.entry_id 1CRN
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+_exptl.method 'X-RAY DIFFRACTION'
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+_exptl.crystals_number ?
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+#
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+_exptl_crystal.id 1
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+_exptl_crystal.density_meas ?
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+_exptl_crystal.density_Matthews 1.81
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+_exptl_crystal.density_percent_sol 32.16
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+_exptl_crystal.description ?
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+_exptl_crystal.F_000 ?
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+_exptl_crystal.preparation ?
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+#
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+_diffrn.id 1
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+_diffrn.ambient_temp ?
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+_diffrn.ambient_temp_details ?
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+_diffrn.crystal_id 1
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+#
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+_diffrn_radiation.diffrn_id 1
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+_diffrn_radiation.wavelength_id 1
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+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ?
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+_diffrn_radiation.monochromator ?
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+_diffrn_radiation.pdbx_diffrn_protocol ?
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+_diffrn_radiation.pdbx_scattering_type x-ray
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+#
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+_diffrn_radiation_wavelength.id 1
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+_diffrn_radiation_wavelength.wavelength .
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+_diffrn_radiation_wavelength.wt 1.0
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+#
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+_computing.entry_id 1CRN
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+_computing.pdbx_data_reduction_ii ?
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+_computing.pdbx_data_reduction_ds ?
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+_computing.data_collection ?
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+_computing.structure_solution ?
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+_computing.structure_refinement PROLSQ
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+_computing.pdbx_structure_refinement_method ?
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+#
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+_refine.entry_id 1CRN
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+_refine.ls_number_reflns_obs ?
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+_refine.ls_number_reflns_all ?
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+_refine.pdbx_ls_sigma_I ?
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+_refine.pdbx_ls_sigma_F ?
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+_refine.pdbx_data_cutoff_high_absF ?
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+_refine.pdbx_data_cutoff_low_absF ?
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+_refine.pdbx_data_cutoff_high_rms_absF ?
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+_refine.ls_d_res_low ?
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+_refine.ls_d_res_high 1.5
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+_refine.ls_percent_reflns_obs ?
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+_refine.ls_R_factor_obs ?
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+_refine.ls_R_factor_all ?
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+_refine.ls_R_factor_R_work ?
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+_refine.ls_R_factor_R_free ?
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+_refine.ls_R_factor_R_free_error ?
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+_refine.ls_R_factor_R_free_error_details ?
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+_refine.ls_percent_reflns_R_free ?
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+_refine.ls_number_reflns_R_free ?
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+_refine.ls_number_parameters ?
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+_refine.ls_number_restraints ?
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+_refine.occupancy_min ?
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+_refine.occupancy_max ?
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+_refine.B_iso_mean ?
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+_refine.aniso_B[1][1] ?
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+_refine.aniso_B[2][2] ?
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+_refine.aniso_B[3][3] ?
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+_refine.aniso_B[1][2] ?
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+_refine.aniso_B[1][3] ?
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+_refine.aniso_B[2][3] ?
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+_refine.solvent_model_details ?
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+_refine.solvent_model_param_ksol ?
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+_refine.solvent_model_param_bsol ?
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+_refine.pdbx_ls_cross_valid_method ?
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+_refine.details ?
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+_refine.pdbx_starting_model ?
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+_refine.pdbx_method_to_determine_struct ?
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+_refine.pdbx_isotropic_thermal_model ?
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+_refine.pdbx_stereochemistry_target_values ?
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+_refine.pdbx_stereochem_target_val_spec_case ?
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|
|
+_refine.pdbx_R_Free_selection_details ?
|
|
|
+_refine.pdbx_overall_ESU_R ?
|
|
|
+_refine.pdbx_overall_ESU_R_Free ?
|
|
|
+_refine.overall_SU_ML ?
|
|
|
+_refine.overall_SU_B ?
|
|
|
+_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
|
|
|
+_refine.pdbx_diffrn_id 1
|
|
|
+_refine.ls_redundancy_reflns_obs ?
|
|
|
+_refine.pdbx_overall_phase_error ?
|
|
|
+_refine.B_iso_min ?
|
|
|
+_refine.B_iso_max ?
|
|
|
+_refine.correlation_coeff_Fo_to_Fc ?
|
|
|
+_refine.correlation_coeff_Fo_to_Fc_free ?
|
|
|
+_refine.pdbx_solvent_vdw_probe_radii ?
|
|
|
+_refine.pdbx_solvent_ion_probe_radii ?
|
|
|
+_refine.pdbx_solvent_shrinkage_radii ?
|
|
|
+_refine.overall_SU_R_Cruickshank_DPI ?
|
|
|
+_refine.overall_SU_R_free ?
|
|
|
+_refine.ls_wR_factor_R_free ?
|
|
|
+_refine.ls_wR_factor_R_work ?
|
|
|
+_refine.overall_FOM_free_R_set ?
|
|
|
+_refine.overall_FOM_work_R_set ?
|
|
|
+#
|
|
|
+_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
|
|
|
+_refine_hist.cycle_id LAST
|
|
|
+_refine_hist.pdbx_number_atoms_protein 327
|
|
|
+_refine_hist.pdbx_number_atoms_nucleic_acid 0
|
|
|
+_refine_hist.pdbx_number_atoms_ligand 0
|
|
|
+_refine_hist.number_atoms_solvent 0
|
|
|
+_refine_hist.number_atoms_total 327
|
|
|
+_refine_hist.d_res_high 1.5
|
|
|
+_refine_hist.d_res_low .
|
|
|
+#
|
|
|
+_struct.entry_id 1CRN
|
|
|
+_struct.title
|
|
|
+'WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF CRAMBIN'
|
|
|
+_struct.pdbx_descriptor CRAMBIN
|
|
|
+_struct.pdbx_model_details ?
|
|
|
+_struct.pdbx_CASP_flag ?
|
|
|
+_struct.pdbx_model_type_details ?
|
|
|
+#
|
|
|
+_struct_keywords.entry_id 1CRN
|
|
|
+_struct_keywords.pdbx_keywords 'PLANT PROTEIN'
|
|
|
+_struct_keywords.text 'PLANT SEED PROTEIN, PLANT PROTEIN'
|
|
|
+#
|
|
|
+_struct_asym.id A
|
|
|
+_struct_asym.pdbx_blank_PDB_chainid_flag N
|
|
|
+_struct_asym.pdbx_modified N
|
|
|
+_struct_asym.entity_id 1
|
|
|
+_struct_asym.details ?
|
|
|
+#
|
|
|
+_struct_biol.id 1
|
|
|
+_struct_biol.details ?
|
|
|
+#
|
|
|
+loop_
|
|
|
+_struct_conf.conf_type_id
|
|
|
+_struct_conf.id
|
|
|
+_struct_conf.pdbx_PDB_helix_id
|
|
|
+_struct_conf.beg_label_comp_id
|
|
|
+_struct_conf.beg_label_asym_id
|
|
|
+_struct_conf.beg_label_seq_id
|
|
|
+_struct_conf.pdbx_beg_PDB_ins_code
|
|
|
+_struct_conf.end_label_comp_id
|
|
|
+_struct_conf.end_label_asym_id
|
|
|
+_struct_conf.end_label_seq_id
|
|
|
+_struct_conf.pdbx_end_PDB_ins_code
|
|
|
+_struct_conf.beg_auth_comp_id
|
|
|
+_struct_conf.beg_auth_asym_id
|
|
|
+_struct_conf.beg_auth_seq_id
|
|
|
+_struct_conf.end_auth_comp_id
|
|
|
+_struct_conf.end_auth_asym_id
|
|
|
+_struct_conf.end_auth_seq_id
|
|
|
+_struct_conf.pdbx_PDB_helix_class
|
|
|
+_struct_conf.details
|
|
|
+_struct_conf.pdbx_PDB_helix_length
|
|
|
+HELX_P HELX_P1 H1 ILE A 7 ? PRO A 19 ? ILE A 7 PRO A 19 1 '3/10 CONFORMATION RES 17,19' 13
|
|
|
+HELX_P HELX_P2 H2 GLU A 23 ? THR A 30 ? GLU A 23 THR A 30 1 'DISTORTED 3/10 AT RES 30' 8
|
|
|
+TURN_P TURN_P1 T1 PRO A 41 ? TYR A 44 ? PRO A 41 TYR A 44 ? ? ?
|
|
|
+#
|
|
|
+loop_
|
|
|
+_struct_conf_type.id
|
|
|
+_struct_conf_type.criteria
|
|
|
+_struct_conf_type.reference
|
|
|
+HELX_P ? ?
|
|
|
+TURN_P ? ?
|
|
|
+#
|
|
|
+loop_
|
|
|
+_struct_conn.id
|
|
|
+_struct_conn.conn_type_id
|
|
|
+_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
|
|
|
+disulf1 disulf ? A CYS 3 SG ? ? ? 1_555 A CYS 40 SG ? ? A CYS 3 A CYS 40 1_555 ? ? ? ? ? ? ? 2.004 ?
|
|
|
+disulf2 disulf ? A CYS 4 SG ? ? ? 1_555 A CYS 32 SG ? ? A CYS 4 A CYS 32 1_555 ? ? ? ? ? ? ? 2.035 ?
|
|
|
+disulf3 disulf ? A CYS 16 SG ? ? ? 1_555 A CYS 26 SG ? ? A CYS 16 A CYS 26 1_555 ? ? ? ? ? ? ? 2.051 ?
|
|
|
+#
|
|
|
+_struct_conn_type.id disulf
|
|
|
+_struct_conn_type.criteria ?
|
|
|
+_struct_conn_type.reference ?
|
|
|
+#
|
|
|
+_struct_sheet.id S1
|
|
|
+_struct_sheet.type ?
|
|
|
+_struct_sheet.number_strands 2
|
|
|
+_struct_sheet.details ?
|
|
|
+#
|
|
|
+_struct_sheet_order.sheet_id S1
|
|
|
+_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.symmetry
|
|
|
+_struct_sheet_range.beg_auth_comp_id
|
|
|
+_struct_sheet_range.beg_auth_asym_id
|
|
|
+_struct_sheet_range.beg_auth_seq_id
|
|
|
+_struct_sheet_range.end_auth_comp_id
|
|
|
+_struct_sheet_range.end_auth_asym_id
|
|
|
+_struct_sheet_range.end_auth_seq_id
|
|
|
+S1 1 THR A 1 ? CYS A 4 ? ? THR A 1 CYS A 4
|
|
|
+S1 2 CYS A 32 ? ILE A 35 ? ? CYS A 32 ILE A 35
|
|
|
+#
|
|
|
+_database_PDB_matrix.entry_id 1CRN
|
|
|
+_database_PDB_matrix.origx[1][1] 1.000000
|
|
|
+_database_PDB_matrix.origx[1][2] 0.000000
|
|
|
+_database_PDB_matrix.origx[1][3] 0.000000
|
|
|
+_database_PDB_matrix.origx[2][1] 0.000000
|
|
|
+_database_PDB_matrix.origx[2][2] 1.000000
|
|
|
+_database_PDB_matrix.origx[2][3] 0.000000
|
|
|
+_database_PDB_matrix.origx[3][1] 0.000000
|
|
|
+_database_PDB_matrix.origx[3][2] 0.000000
|
|
|
+_database_PDB_matrix.origx[3][3] 1.000000
|
|
|
+_database_PDB_matrix.origx_vector[1] 0.00000
|
|
|
+_database_PDB_matrix.origx_vector[2] 0.00000
|
|
|
+_database_PDB_matrix.origx_vector[3] 0.00000
|
|
|
+#
|
|
|
+_atom_sites.entry_id 1CRN
|
|
|
+_atom_sites.Cartn_transform_axes ?
|
|
|
+_atom_sites.fract_transf_matrix[1][1] 0.024414
|
|
|
+_atom_sites.fract_transf_matrix[1][2] 0.000000
|
|
|
+_atom_sites.fract_transf_matrix[1][3] 0.000328
|
|
|
+_atom_sites.fract_transf_matrix[2][1] 0.000000
|
|
|
+_atom_sites.fract_transf_matrix[2][2] 0.053619
|
|
|
+_atom_sites.fract_transf_matrix[2][3] 0.000000
|
|
|
+_atom_sites.fract_transf_matrix[3][1] 0.000000
|
|
|
+_atom_sites.fract_transf_matrix[3][2] 0.000000
|
|
|
+_atom_sites.fract_transf_matrix[3][3] 0.044409
|
|
|
+_atom_sites.fract_transf_vector[1] 0.00000
|
|
|
+_atom_sites.fract_transf_vector[2] 0.00000
|
|
|
+_atom_sites.fract_transf_vector[3] 0.00000
|
|
|
+#
|
|
|
+loop_
|
|
|
+_atom_type.symbol
|
|
|
+N
|
|
|
+C
|
|
|
+O
|
|
|
+S
|
|
|
+#
|
|
|
+loop_
|
|
|
+_atom_site.group_PDB
|
|
|
+_atom_site.id
|
|
|
+_atom_site.type_symbol
|
|
|
+_atom_site.label_atom_id
|
|
|
+_atom_site.label_alt_id
|
|
|
+_atom_site.label_comp_id
|
|
|
+_atom_site.label_asym_id
|
|
|
+_atom_site.label_entity_id
|
|
|
+_atom_site.label_seq_id
|
|
|
+_atom_site.pdbx_PDB_ins_code
|
|
|
+_atom_site.Cartn_x
|
|
|
+_atom_site.Cartn_y
|
|
|
+_atom_site.Cartn_z
|
|
|
+_atom_site.occupancy
|
|
|
+_atom_site.B_iso_or_equiv
|
|
|
+_atom_site.Cartn_x_esd
|
|
|
+_atom_site.Cartn_y_esd
|
|
|
+_atom_site.Cartn_z_esd
|
|
|
+_atom_site.occupancy_esd
|
|
|
+_atom_site.B_iso_or_equiv_esd
|
|
|
+_atom_site.pdbx_formal_charge
|
|
|
+_atom_site.auth_seq_id
|
|
|
+_atom_site.auth_comp_id
|
|
|
+_atom_site.auth_asym_id
|
|
|
+_atom_site.auth_atom_id
|
|
|
+_atom_site.pdbx_PDB_model_num
|
|
|
+ATOM 1 N N . THR A 1 1 ? 17.047 14.099 3.625 1.00 13.79 ? ? ? ? ? ? 1 THR A N 1
|
|
|
+ATOM 2 C CA . THR A 1 1 ? 16.967 12.784 4.338 1.00 10.80 ? ? ? ? ? ? 1 THR A CA 1
|
|
|
+ATOM 3 C C . THR A 1 1 ? 15.685 12.755 5.133 1.00 9.19 ? ? ? ? ? ? 1 THR A C 1
|
|
|
+ATOM 4 O O . THR A 1 1 ? 15.268 13.825 5.594 1.00 9.85 ? ? ? ? ? ? 1 THR A O 1
|
|
|
+ATOM 5 C CB . THR A 1 1 ? 18.170 12.703 5.337 1.00 13.02 ? ? ? ? ? ? 1 THR A CB 1
|
|
|
+ATOM 6 O OG1 . THR A 1 1 ? 19.334 12.829 4.463 1.00 15.06 ? ? ? ? ? ? 1 THR A OG1 1
|
|
|
+ATOM 7 C CG2 . THR A 1 1 ? 18.150 11.546 6.304 1.00 14.23 ? ? ? ? ? ? 1 THR A CG2 1
|
|
|
+ATOM 8 N N . THR A 1 2 ? 15.115 11.555 5.265 1.00 7.81 ? ? ? ? ? ? 2 THR A N 1
|
|
|
+ATOM 9 C CA . THR A 1 2 ? 13.856 11.469 6.066 1.00 8.31 ? ? ? ? ? ? 2 THR A CA 1
|
|
|
+ATOM 10 C C . THR A 1 2 ? 14.164 10.785 7.379 1.00 5.80 ? ? ? ? ? ? 2 THR A C 1
|
|
|
+ATOM 11 O O . THR A 1 2 ? 14.993 9.862 7.443 1.00 6.94 ? ? ? ? ? ? 2 THR A O 1
|
|
|
+ATOM 12 C CB . THR A 1 2 ? 12.732 10.711 5.261 1.00 10.32 ? ? ? ? ? ? 2 THR A CB 1
|
|
|
+ATOM 13 O OG1 . THR A 1 2 ? 13.308 9.439 4.926 1.00 12.81 ? ? ? ? ? ? 2 THR A OG1 1
|
|
|
+ATOM 14 C CG2 . THR A 1 2 ? 12.484 11.442 3.895 1.00 11.90 ? ? ? ? ? ? 2 THR A CG2 1
|
|
|
+ATOM 15 N N . CYS A 1 3 ? 13.488 11.241 8.417 1.00 5.24 ? ? ? ? ? ? 3 CYS A N 1
|
|
|
+ATOM 16 C CA . CYS A 1 3 ? 13.660 10.707 9.787 1.00 5.39 ? ? ? ? ? ? 3 CYS A CA 1
|
|
|
+ATOM 17 C C . CYS A 1 3 ? 12.269 10.431 10.323 1.00 4.45 ? ? ? ? ? ? 3 CYS A C 1
|
|
|
+ATOM 18 O O . CYS A 1 3 ? 11.393 11.308 10.185 1.00 6.54 ? ? ? ? ? ? 3 CYS A O 1
|
|
|
+ATOM 19 C CB . CYS A 1 3 ? 14.368 11.748 10.691 1.00 5.99 ? ? ? ? ? ? 3 CYS A CB 1
|
|
|
+ATOM 20 S SG . CYS A 1 3 ? 15.885 12.426 10.016 1.00 7.01 ? ? ? ? ? ? 3 CYS A SG 1
|
|
|
+ATOM 21 N N . CYS A 1 4 ? 12.019 9.272 10.928 1.00 3.90 ? ? ? ? ? ? 4 CYS A N 1
|
|
|
+ATOM 22 C CA . CYS A 1 4 ? 10.646 8.991 11.408 1.00 4.24 ? ? ? ? ? ? 4 CYS A CA 1
|
|
|
+ATOM 23 C C . CYS A 1 4 ? 10.654 8.793 12.919 1.00 3.72 ? ? ? ? ? ? 4 CYS A C 1
|
|
|
+ATOM 24 O O . CYS A 1 4 ? 11.659 8.296 13.491 1.00 5.30 ? ? ? ? ? ? 4 CYS A O 1
|
|
|
+ATOM 25 C CB . CYS A 1 4 ? 10.057 7.752 10.682 1.00 4.41 ? ? ? ? ? ? 4 CYS A CB 1
|
|
|
+ATOM 26 S SG . CYS A 1 4 ? 9.837 8.018 8.904 1.00 4.72 ? ? ? ? ? ? 4 CYS A SG 1
|
|
|
+ATOM 27 N N . PRO A 1 5 ? 9.561 9.108 13.563 1.00 3.96 ? ? ? ? ? ? 5 PRO A N 1
|
|
|
+ATOM 28 C CA . PRO A 1 5 ? 9.448 9.034 15.012 1.00 4.25 ? ? ? ? ? ? 5 PRO A CA 1
|
|
|
+ATOM 29 C C . PRO A 1 5 ? 9.288 7.670 15.606 1.00 4.96 ? ? ? ? ? ? 5 PRO A C 1
|
|
|
+ATOM 30 O O . PRO A 1 5 ? 9.490 7.519 16.819 1.00 7.44 ? ? ? ? ? ? 5 PRO A O 1
|
|
|
+ATOM 31 C CB . PRO A 1 5 ? 8.230 9.957 15.345 1.00 5.11 ? ? ? ? ? ? 5 PRO A CB 1
|
|
|
+ATOM 32 C CG . PRO A 1 5 ? 7.338 9.786 14.114 1.00 5.24 ? ? ? ? ? ? 5 PRO A CG 1
|
|
|
+ATOM 33 C CD . PRO A 1 5 ? 8.366 9.804 12.958 1.00 5.20 ? ? ? ? ? ? 5 PRO A CD 1
|
|
|
+ATOM 34 N N . SER A 1 6 ? 8.875 6.686 14.796 1.00 4.83 ? ? ? ? ? ? 6 SER A N 1
|
|
|
+ATOM 35 C CA . SER A 1 6 ? 8.673 5.314 15.279 1.00 4.45 ? ? ? ? ? ? 6 SER A CA 1
|
|
|
+ATOM 36 C C . SER A 1 6 ? 8.753 4.376 14.083 1.00 4.99 ? ? ? ? ? ? 6 SER A C 1
|
|
|
+ATOM 37 O O . SER A 1 6 ? 8.726 4.858 12.923 1.00 4.61 ? ? ? ? ? ? 6 SER A O 1
|
|
|
+ATOM 38 C CB . SER A 1 6 ? 7.340 5.121 15.996 1.00 5.05 ? ? ? ? ? ? 6 SER A CB 1
|
|
|
+ATOM 39 O OG . SER A 1 6 ? 6.274 5.220 15.031 1.00 6.39 ? ? ? ? ? ? 6 SER A OG 1
|
|
|
+ATOM 40 N N . ILE A 1 7 ? 8.881 3.075 14.358 1.00 4.94 ? ? ? ? ? ? 7 ILE A N 1
|
|
|
+ATOM 41 C CA . ILE A 1 7 ? 8.912 2.083 13.258 1.00 6.33 ? ? ? ? ? ? 7 ILE A CA 1
|
|
|
+ATOM 42 C C . ILE A 1 7 ? 7.581 2.090 12.506 1.00 5.32 ? ? ? ? ? ? 7 ILE A C 1
|
|
|
+ATOM 43 O O . ILE A 1 7 ? 7.670 2.031 11.245 1.00 6.85 ? ? ? ? ? ? 7 ILE A O 1
|
|
|
+ATOM 44 C CB . ILE A 1 7 ? 9.207 0.677 13.924 1.00 8.43 ? ? ? ? ? ? 7 ILE A CB 1
|
|
|
+ATOM 45 C CG1 . ILE A 1 7 ? 10.714 0.702 14.312 1.00 9.78 ? ? ? ? ? ? 7 ILE A CG1 1
|
|
|
+ATOM 46 C CG2 . ILE A 1 7 ? 8.811 -0.477 12.969 1.00 11.70 ? ? ? ? ? ? 7 ILE A CG2 1
|
|
|
+ATOM 47 C CD1 . ILE A 1 7 ? 11.185 -0.516 15.142 1.00 9.92 ? ? ? ? ? ? 7 ILE A CD1 1
|
|
|
+ATOM 48 N N . VAL A 1 8 ? 6.458 2.162 13.159 1.00 5.02 ? ? ? ? ? ? 8 VAL A N 1
|
|
|
+ATOM 49 C CA . VAL A 1 8 ? 5.145 2.209 12.453 1.00 6.93 ? ? ? ? ? ? 8 VAL A CA 1
|
|
|
+ATOM 50 C C . VAL A 1 8 ? 5.115 3.379 11.461 1.00 5.39 ? ? ? ? ? ? 8 VAL A C 1
|
|
|
+ATOM 51 O O . VAL A 1 8 ? 4.664 3.268 10.343 1.00 6.30 ? ? ? ? ? ? 8 VAL A O 1
|
|
|
+ATOM 52 C CB . VAL A 1 8 ? 3.995 2.354 13.478 1.00 9.64 ? ? ? ? ? ? 8 VAL A CB 1
|
|
|
+ATOM 53 C CG1 . VAL A 1 8 ? 2.716 2.891 12.869 1.00 13.85 ? ? ? ? ? ? 8 VAL A CG1 1
|
|
|
+ATOM 54 C CG2 . VAL A 1 8 ? 3.758 1.032 14.208 1.00 11.97 ? ? ? ? ? ? 8 VAL A CG2 1
|
|
|
+ATOM 55 N N . ALA A 1 9 ? 5.606 4.546 11.941 1.00 3.73 ? ? ? ? ? ? 9 ALA A N 1
|
|
|
+ATOM 56 C CA . ALA A 1 9 ? 5.598 5.767 11.082 1.00 3.56 ? ? ? ? ? ? 9 ALA A CA 1
|
|
|
+ATOM 57 C C . ALA A 1 9 ? 6.441 5.527 9.850 1.00 4.13 ? ? ? ? ? ? 9 ALA A C 1
|
|
|
+ATOM 58 O O . ALA A 1 9 ? 6.052 5.933 8.744 1.00 4.36 ? ? ? ? ? ? 9 ALA A O 1
|
|
|
+ATOM 59 C CB . ALA A 1 9 ? 6.022 6.977 11.891 1.00 4.80 ? ? ? ? ? ? 9 ALA A CB 1
|
|
|
+ATOM 60 N N . ARG A 1 10 ? 7.647 4.909 10.005 1.00 3.73 ? ? ? ? ? ? 10 ARG A N 1
|
|
|
+ATOM 61 C CA . ARG A 1 10 ? 8.496 4.609 8.837 1.00 3.38 ? ? ? ? ? ? 10 ARG A CA 1
|
|
|
+ATOM 62 C C . ARG A 1 10 ? 7.798 3.609 7.876 1.00 3.47 ? ? ? ? ? ? 10 ARG A C 1
|
|
|
+ATOM 63 O O . ARG A 1 10 ? 7.878 3.778 6.651 1.00 4.67 ? ? ? ? ? ? 10 ARG A O 1
|
|
|
+ATOM 64 C CB . ARG A 1 10 ? 9.847 4.020 9.305 1.00 3.95 ? ? ? ? ? ? 10 ARG A CB 1
|
|
|
+ATOM 65 C CG . ARG A 1 10 ? 10.752 3.607 8.149 1.00 4.55 ? ? ? ? ? ? 10 ARG A CG 1
|
|
|
+ATOM 66 C CD . ARG A 1 10 ? 11.226 4.699 7.244 1.00 5.89 ? ? ? ? ? ? 10 ARG A CD 1
|
|
|
+ATOM 67 N NE . ARG A 1 10 ? 12.143 5.571 8.035 1.00 6.20 ? ? ? ? ? ? 10 ARG A NE 1
|
|
|
+ATOM 68 C CZ . ARG A 1 10 ? 12.758 6.609 7.443 1.00 7.52 ? ? ? ? ? ? 10 ARG A CZ 1
|
|
|
+ATOM 69 N NH1 . ARG A 1 10 ? 12.539 6.932 6.158 1.00 10.68 ? ? ? ? ? ? 10 ARG A NH1 1
|
|
|
+ATOM 70 N NH2 . ARG A 1 10 ? 13.601 7.322 8.202 1.00 9.48 ? ? ? ? ? ? 10 ARG A NH2 1
|
|
|
+ATOM 71 N N . SER A 1 11 ? 7.186 2.582 8.445 1.00 5.19 ? ? ? ? ? ? 11 SER A N 1
|
|
|
+ATOM 72 C CA . SER A 1 11 ? 6.500 1.584 7.565 1.00 4.60 ? ? ? ? ? ? 11 SER A CA 1
|
|
|
+ATOM 73 C C . SER A 1 11 ? 5.382 2.313 6.773 1.00 4.84 ? ? ? ? ? ? 11 SER A C 1
|
|
|
+ATOM 74 O O . SER A 1 11 ? 5.213 2.016 5.557 1.00 5.84 ? ? ? ? ? ? 11 SER A O 1
|
|
|
+ATOM 75 C CB . SER A 1 11 ? 5.908 0.462 8.400 1.00 5.91 ? ? ? ? ? ? 11 SER A CB 1
|
|
|
+ATOM 76 O OG . SER A 1 11 ? 6.990 -0.272 9.012 1.00 8.38 ? ? ? ? ? ? 11 SER A OG 1
|
|
|
+ATOM 77 N N . ASN A 1 12 ? 4.648 3.182 7.446 1.00 3.54 ? ? ? ? ? ? 12 ASN A N 1
|
|
|
+ATOM 78 C CA . ASN A 1 12 ? 3.545 3.935 6.751 1.00 4.57 ? ? ? ? ? ? 12 ASN A CA 1
|
|
|
+ATOM 79 C C . ASN A 1 12 ? 4.107 4.851 5.691 1.00 4.14 ? ? ? ? ? ? 12 ASN A C 1
|
|
|
+ATOM 80 O O . ASN A 1 12 ? 3.536 5.001 4.617 1.00 5.52 ? ? ? ? ? ? 12 ASN A O 1
|
|
|
+ATOM 81 C CB . ASN A 1 12 ? 2.663 4.677 7.748 1.00 6.42 ? ? ? ? ? ? 12 ASN A CB 1
|
|
|
+ATOM 82 C CG . ASN A 1 12 ? 1.802 3.735 8.610 1.00 8.25 ? ? ? ? ? ? 12 ASN A CG 1
|
|
|
+ATOM 83 O OD1 . ASN A 1 12 ? 1.567 2.613 8.165 1.00 12.72 ? ? ? ? ? ? 12 ASN A OD1 1
|
|
|
+ATOM 84 N ND2 . ASN A 1 12 ? 1.394 4.252 9.767 1.00 9.92 ? ? ? ? ? ? 12 ASN A ND2 1
|
|
|
+ATOM 85 N N . PHE A 1 13 ? 5.259 5.498 6.005 1.00 3.43 ? ? ? ? ? ? 13 PHE A N 1
|
|
|
+ATOM 86 C CA . PHE A 1 13 ? 5.929 6.358 5.055 1.00 3.49 ? ? ? ? ? ? 13 PHE A CA 1
|
|
|
+ATOM 87 C C . PHE A 1 13 ? 6.304 5.578 3.799 1.00 3.40 ? ? ? ? ? ? 13 PHE A C 1
|
|
|
+ATOM 88 O O . PHE A 1 13 ? 6.136 6.072 2.653 1.00 4.07 ? ? ? ? ? ? 13 PHE A O 1
|
|
|
+ATOM 89 C CB . PHE A 1 13 ? 7.183 6.994 5.754 1.00 5.48 ? ? ? ? ? ? 13 PHE A CB 1
|
|
|
+ATOM 90 C CG . PHE A 1 13 ? 7.884 8.006 4.883 1.00 5.57 ? ? ? ? ? ? 13 PHE A CG 1
|
|
|
+ATOM 91 C CD1 . PHE A 1 13 ? 8.906 7.586 4.027 1.00 6.99 ? ? ? ? ? ? 13 PHE A CD1 1
|
|
|
+ATOM 92 C CD2 . PHE A 1 13 ? 7.532 9.373 4.983 1.00 6.52 ? ? ? ? ? ? 13 PHE A CD2 1
|
|
|
+ATOM 93 C CE1 . PHE A 1 13 ? 9.560 8.539 3.194 1.00 8.20 ? ? ? ? ? ? 13 PHE A CE1 1
|
|
|
+ATOM 94 C CE2 . PHE A 1 13 ? 8.176 10.281 4.145 1.00 6.34 ? ? ? ? ? ? 13 PHE A CE2 1
|
|
|
+ATOM 95 C CZ . PHE A 1 13 ? 9.141 9.845 3.292 1.00 6.84 ? ? ? ? ? ? 13 PHE A CZ 1
|
|
|
+ATOM 96 N N . ASN A 1 14 ? 6.900 4.390 3.989 1.00 3.64 ? ? ? ? ? ? 14 ASN A N 1
|
|
|
+ATOM 97 C CA . ASN A 1 14 ? 7.331 3.607 2.791 1.00 4.31 ? ? ? ? ? ? 14 ASN A CA 1
|
|
|
+ATOM 98 C C . ASN A 1 14 ? 6.116 3.210 1.915 1.00 3.98 ? ? ? ? ? ? 14 ASN A C 1
|
|
|
+ATOM 99 O O . ASN A 1 14 ? 6.240 3.144 0.684 1.00 6.22 ? ? ? ? ? ? 14 ASN A O 1
|
|
|
+ATOM 100 C CB . ASN A 1 14 ? 8.145 2.404 3.240 1.00 5.81 ? ? ? ? ? ? 14 ASN A CB 1
|
|
|
+ATOM 101 C CG . ASN A 1 14 ? 9.555 2.856 3.730 1.00 6.82 ? ? ? ? ? ? 14 ASN A CG 1
|
|
|
+ATOM 102 O OD1 . ASN A 1 14 ? 10.013 3.895 3.323 1.00 9.43 ? ? ? ? ? ? 14 ASN A OD1 1
|
|
|
+ATOM 103 N ND2 . ASN A 1 14 ? 10.120 1.956 4.539 1.00 8.21 ? ? ? ? ? ? 14 ASN A ND2 1
|
|
|
+ATOM 104 N N . VAL A 1 15 ? 4.993 2.927 2.571 1.00 3.76 ? ? ? ? ? ? 15 VAL A N 1
|
|
|
+ATOM 105 C CA . VAL A 1 15 ? 3.782 2.599 1.742 1.00 3.98 ? ? ? ? ? ? 15 VAL A CA 1
|
|
|
+ATOM 106 C C . VAL A 1 15 ? 3.296 3.871 1.004 1.00 3.80 ? ? ? ? ? ? 15 VAL A C 1
|
|
|
+ATOM 107 O O . VAL A 1 15 ? 2.947 3.817 -0.189 1.00 4.85 ? ? ? ? ? ? 15 VAL A O 1
|
|
|
+ATOM 108 C CB . VAL A 1 15 ? 2.698 1.953 2.608 1.00 4.71 ? ? ? ? ? ? 15 VAL A CB 1
|
|
|
+ATOM 109 C CG1 . VAL A 1 15 ? 1.384 1.826 1.806 1.00 6.67 ? ? ? ? ? ? 15 VAL A CG1 1
|
|
|
+ATOM 110 C CG2 . VAL A 1 15 ? 3.174 0.533 3.005 1.00 6.26 ? ? ? ? ? ? 15 VAL A CG2 1
|
|
|
+ATOM 111 N N . CYS A 1 16 ? 3.321 4.987 1.720 1.00 3.79 ? ? ? ? ? ? 16 CYS A N 1
|
|
|
+ATOM 112 C CA . CYS A 1 16 ? 2.890 6.285 1.126 1.00 3.54 ? ? ? ? ? ? 16 CYS A CA 1
|
|
|
+ATOM 113 C C . CYS A 1 16 ? 3.687 6.597 -0.111 1.00 3.48 ? ? ? ? ? ? 16 CYS A C 1
|
|
|
+ATOM 114 O O . CYS A 1 16 ? 3.200 7.147 -1.103 1.00 4.63 ? ? ? ? ? ? 16 CYS A O 1
|
|
|
+ATOM 115 C CB . CYS A 1 16 ? 3.039 7.369 2.240 1.00 4.58 ? ? ? ? ? ? 16 CYS A CB 1
|
|
|
+ATOM 116 S SG . CYS A 1 16 ? 2.559 9.014 1.649 1.00 5.66 ? ? ? ? ? ? 16 CYS A SG 1
|
|
|
+ATOM 117 N N . ARG A 1 17 ? 4.997 6.227 -0.100 1.00 3.99 ? ? ? ? ? ? 17 ARG A N 1
|
|
|
+ATOM 118 C CA . ARG A 1 17 ? 5.895 6.489 -1.213 1.00 3.83 ? ? ? ? ? ? 17 ARG A CA 1
|
|
|
+ATOM 119 C C . ARG A 1 17 ? 5.738 5.560 -2.409 1.00 3.79 ? ? ? ? ? ? 17 ARG A C 1
|
|
|
+ATOM 120 O O . ARG A 1 17 ? 6.228 5.901 -3.507 1.00 5.39 ? ? ? ? ? ? 17 ARG A O 1
|
|
|
+ATOM 121 C CB . ARG A 1 17 ? 7.370 6.507 -0.731 1.00 4.11 ? ? ? ? ? ? 17 ARG A CB 1
|
|
|
+ATOM 122 C CG . ARG A 1 17 ? 7.717 7.687 0.206 1.00 4.69 ? ? ? ? ? ? 17 ARG A CG 1
|
|
|
+ATOM 123 C CD . ARG A 1 17 ? 7.949 8.947 -0.615 1.00 5.10 ? ? ? ? ? ? 17 ARG A CD 1
|
|
|
+ATOM 124 N NE . ARG A 1 17 ? 9.212 8.856 -1.337 1.00 4.71 ? ? ? ? ? ? 17 ARG A NE 1
|
|
|
+ATOM 125 C CZ . ARG A 1 17 ? 9.537 9.533 -2.431 1.00 5.28 ? ? ? ? ? ? 17 ARG A CZ 1
|
|
|
+ATOM 126 N NH1 . ARG A 1 17 ? 8.659 10.350 -3.032 1.00 6.67 ? ? ? ? ? ? 17 ARG A NH1 1
|
|
|
+ATOM 127 N NH2 . ARG A 1 17 ? 10.793 9.491 -2.899 1.00 6.41 ? ? ? ? ? ? 17 ARG A NH2 1
|
|
|
+ATOM 128 N N . LEU A 1 18 ? 5.051 4.411 -2.204 1.00 4.70 ? ? ? ? ? ? 18 LEU A N 1
|
|
|
+ATOM 129 C CA . LEU A 1 18 ? 4.933 3.431 -3.326 1.00 5.46 ? ? ? ? ? ? 18 LEU A CA 1
|
|
|
+ATOM 130 C C . LEU A 1 18 ? 4.397 4.014 -4.620 1.00 5.13 ? ? ? ? ? ? 18 LEU A C 1
|
|
|
+ATOM 131 O O . LEU A 1 18 ? 4.988 3.755 -5.687 1.00 5.55 ? ? ? ? ? ? 18 LEU A O 1
|
|
|
+ATOM 132 C CB . LEU A 1 18 ? 4.196 2.184 -2.863 1.00 6.47 ? ? ? ? ? ? 18 LEU A CB 1
|
|
|
+ATOM 133 C CG . LEU A 1 18 ? 4.960 1.178 -1.991 1.00 7.43 ? ? ? ? ? ? 18 LEU A CG 1
|
|
|
+ATOM 134 C CD1 . LEU A 1 18 ? 3.907 0.097 -1.634 1.00 8.70 ? ? ? ? ? ? 18 LEU A CD1 1
|
|
|
+ATOM 135 C CD2 . LEU A 1 18 ? 6.129 0.606 -2.768 1.00 9.39 ? ? ? ? ? ? 18 LEU A CD2 1
|
|
|
+ATOM 136 N N . PRO A 1 19 ? 3.329 4.795 -4.543 1.00 4.28 ? ? ? ? ? ? 19 PRO A N 1
|
|
|
+ATOM 137 C CA . PRO A 1 19 ? 2.792 5.376 -5.797 1.00 5.38 ? ? ? ? ? ? 19 PRO A CA 1
|
|
|
+ATOM 138 C C . PRO A 1 19 ? 3.573 6.540 -6.322 1.00 6.30 ? ? ? ? ? ? 19 PRO A C 1
|
|
|
+ATOM 139 O O . PRO A 1 19 ? 3.260 7.045 -7.422 1.00 9.62 ? ? ? ? ? ? 19 PRO A O 1
|
|
|
+ATOM 140 C CB . PRO A 1 19 ? 1.358 5.766 -5.472 1.00 5.87 ? ? ? ? ? ? 19 PRO A CB 1
|
|
|
+ATOM 141 C CG . PRO A 1 19 ? 1.223 5.694 -3.993 1.00 6.47 ? ? ? ? ? ? 19 PRO A CG 1
|
|
|
+ATOM 142 C CD . PRO A 1 19 ? 2.421 4.941 -3.408 1.00 6.45 ? ? ? ? ? ? 19 PRO A CD 1
|
|
|
+ATOM 143 N N . GLY A 1 20 ? 4.565 7.047 -5.559 1.00 4.94 ? ? ? ? ? ? 20 GLY A N 1
|
|
|
+ATOM 144 C CA . GLY A 1 20 ? 5.366 8.191 -6.018 1.00 5.39 ? ? ? ? ? ? 20 GLY A CA 1
|
|
|
+ATOM 145 C C . GLY A 1 20 ? 5.007 9.481 -5.280 1.00 5.03 ? ? ? ? ? ? 20 GLY A C 1
|
|
|
+ATOM 146 O O . GLY A 1 20 ? 5.535 10.510 -5.730 1.00 7.34 ? ? ? ? ? ? 20 GLY A O 1
|
|
|
+ATOM 147 N N . THR A 1 21 ? 4.181 9.438 -4.262 1.00 4.10 ? ? ? ? ? ? 21 THR A N 1
|
|
|
+ATOM 148 C CA . THR A 1 21 ? 3.767 10.609 -3.513 1.00 3.94 ? ? ? ? ? ? 21 THR A CA 1
|
|
|
+ATOM 149 C C . THR A 1 21 ? 5.017 11.397 -3.042 1.00 3.96 ? ? ? ? ? ? 21 THR A C 1
|
|
|
+ATOM 150 O O . THR A 1 21 ? 5.947 10.757 -2.523 1.00 5.82 ? ? ? ? ? ? 21 THR A O 1
|
|
|
+ATOM 151 C CB . THR A 1 21 ? 2.992 10.188 -2.225 1.00 4.13 ? ? ? ? ? ? 21 THR A CB 1
|
|
|
+ATOM 152 O OG1 . THR A 1 21 ? 2.051 9.144 -2.623 1.00 5.45 ? ? ? ? ? ? 21 THR A OG1 1
|
|
|
+ATOM 153 C CG2 . THR A 1 21 ? 2.260 11.349 -1.551 1.00 5.41 ? ? ? ? ? ? 21 THR A CG2 1
|
|
|
+ATOM 154 N N . PRO A 1 22 ? 4.971 12.703 -3.176 1.00 5.04 ? ? ? ? ? ? 22 PRO A N 1
|
|
|
+ATOM 155 C CA . PRO A 1 22 ? 6.143 13.513 -2.696 1.00 4.69 ? ? ? ? ? ? 22 PRO A CA 1
|
|
|
+ATOM 156 C C . PRO A 1 22 ? 6.400 13.233 -1.225 1.00 4.19 ? ? ? ? ? ? 22 PRO A C 1
|
|
|
+ATOM 157 O O . PRO A 1 22 ? 5.485 13.061 -0.382 1.00 4.47 ? ? ? ? ? ? 22 PRO A O 1
|
|
|
+ATOM 158 C CB . PRO A 1 22 ? 5.703 14.969 -2.920 1.00 7.12 ? ? ? ? ? ? 22 PRO A CB 1
|
|
|
+ATOM 159 C CG . PRO A 1 22 ? 4.676 14.893 -3.996 1.00 7.03 ? ? ? ? ? ? 22 PRO A CG 1
|
|
|
+ATOM 160 C CD . PRO A 1 22 ? 3.964 13.567 -3.811 1.00 4.90 ? ? ? ? ? ? 22 PRO A CD 1
|
|
|
+ATOM 161 N N . GLU A 1 23 ? 7.728 13.297 -0.921 1.00 5.16 ? ? ? ? ? ? 23 GLU A N 1
|
|
|
+ATOM 162 C CA . GLU A 1 23 ? 8.114 13.103 0.500 1.00 5.31 ? ? ? ? ? ? 23 GLU A CA 1
|
|
|
+ATOM 163 C C . GLU A 1 23 ? 7.427 14.073 1.410 1.00 4.11 ? ? ? ? ? ? 23 GLU A C 1
|
|
|
+ATOM 164 O O . GLU A 1 23 ? 7.036 13.682 2.540 1.00 5.11 ? ? ? ? ? ? 23 GLU A O 1
|
|
|
+ATOM 165 C CB . GLU A 1 23 ? 9.648 13.285 0.660 1.00 6.16 ? ? ? ? ? ? 23 GLU A CB 1
|
|
|
+ATOM 166 C CG . GLU A 1 23 ? 10.440 12.093 0.063 1.00 7.48 ? ? ? ? ? ? 23 GLU A CG 1
|
|
|
+ATOM 167 C CD . GLU A 1 23 ? 11.941 12.170 0.391 1.00 9.40 ? ? ? ? ? ? 23 GLU A CD 1
|
|
|
+ATOM 168 O OE1 . GLU A 1 23 ? 12.416 13.225 0.681 1.00 10.40 ? ? ? ? ? ? 23 GLU A OE1 1
|
|
|
+ATOM 169 O OE2 . GLU A 1 23 ? 12.539 11.070 0.292 1.00 13.32 ? ? ? ? ? ? 23 GLU A OE2 1
|
|
|
+ATOM 170 N N . ALA A 1 24 ? 7.212 15.334 0.966 1.00 4.56 ? ? ? ? ? ? 24 ALA A N 1
|
|
|
+ATOM 171 C CA . ALA A 1 24 ? 6.614 16.317 1.913 1.00 4.49 ? ? ? ? ? ? 24 ALA A CA 1
|
|
|
+ATOM 172 C C . ALA A 1 24 ? 5.212 15.936 2.350 1.00 4.10 ? ? ? ? ? ? 24 ALA A C 1
|
|
|
+ATOM 173 O O . ALA A 1 24 ? 4.782 16.166 3.495 1.00 5.64 ? ? ? ? ? ? 24 ALA A O 1
|
|
|
+ATOM 174 C CB . ALA A 1 24 ? 6.605 17.695 1.246 1.00 5.80 ? ? ? ? ? ? 24 ALA A CB 1
|
|
|
+ATOM 175 N N . ILE A 1 25 ? 4.445 15.318 1.405 1.00 4.37 ? ? ? ? ? ? 25 ILE A N 1
|
|
|
+ATOM 176 C CA . ILE A 1 25 ? 3.074 14.894 1.756 1.00 5.44 ? ? ? ? ? ? 25 ILE A CA 1
|
|
|
+ATOM 177 C C . ILE A 1 25 ? 3.085 13.643 2.645 1.00 4.32 ? ? ? ? ? ? 25 ILE A C 1
|
|
|
+ATOM 178 O O . ILE A 1 25 ? 2.315 13.523 3.578 1.00 4.72 ? ? ? ? ? ? 25 ILE A O 1
|
|
|
+ATOM 179 C CB . ILE A 1 25 ? 2.204 14.637 0.462 1.00 6.42 ? ? ? ? ? ? 25 ILE A CB 1
|
|
|
+ATOM 180 C CG1 . ILE A 1 25 ? 1.815 16.048 -0.129 1.00 7.50 ? ? ? ? ? ? 25 ILE A CG1 1
|
|
|
+ATOM 181 C CG2 . ILE A 1 25 ? 0.903 13.864 0.811 1.00 7.65 ? ? ? ? ? ? 25 ILE A CG2 1
|
|
|
+ATOM 182 C CD1 . ILE A 1 25 ? 0.756 16.761 0.757 1.00 7.80 ? ? ? ? ? ? 25 ILE A CD1 1
|
|
|
+ATOM 183 N N . CYS A 1 26 ? 4.032 12.764 2.313 1.00 3.92 ? ? ? ? ? ? 26 CYS A N 1
|
|
|
+ATOM 184 C CA . CYS A 1 26 ? 4.180 11.549 3.187 1.00 4.37 ? ? ? ? ? ? 26 CYS A CA 1
|
|
|
+ATOM 185 C C . CYS A 1 26 ? 4.632 11.944 4.596 1.00 3.95 ? ? ? ? ? ? 26 CYS A C 1
|
|
|
+ATOM 186 O O . CYS A 1 26 ? 4.227 11.252 5.547 1.00 4.74 ? ? ? ? ? ? 26 CYS A O 1
|
|
|
+ATOM 187 C CB . CYS A 1 26 ? 5.038 10.518 2.539 1.00 4.63 ? ? ? ? ? ? 26 CYS A CB 1
|
|
|
+ATOM 188 S SG . CYS A 1 26 ? 4.349 9.794 1.022 1.00 5.61 ? ? ? ? ? ? 26 CYS A SG 1
|
|
|
+ATOM 189 N N . ALA A 1 27 ? 5.408 13.012 4.694 1.00 3.89 ? ? ? ? ? ? 27 ALA A N 1
|
|
|
+ATOM 190 C CA . ALA A 1 27 ? 5.879 13.502 6.026 1.00 4.43 ? ? ? ? ? ? 27 ALA A CA 1
|
|
|
+ATOM 191 C C . ALA A 1 27 ? 4.696 13.908 6.882 1.00 4.26 ? ? ? ? ? ? 27 ALA A C 1
|
|
|
+ATOM 192 O O . ALA A 1 27 ? 4.528 13.422 8.025 1.00 5.44 ? ? ? ? ? ? 27 ALA A O 1
|
|
|
+ATOM 193 C CB . ALA A 1 27 ? 6.880 14.615 5.830 1.00 5.36 ? ? ? ? ? ? 27 ALA A CB 1
|
|
|
+ATOM 194 N N . THR A 1 28 ? 3.827 14.802 6.358 1.00 4.53 ? ? ? ? ? ? 28 THR A N 1
|
|
|
+ATOM 195 C CA . THR A 1 28 ? 2.691 15.221 7.194 1.00 5.08 ? ? ? ? ? ? 28 THR A CA 1
|
|
|
+ATOM 196 C C . THR A 1 28 ? 1.672 14.132 7.434 1.00 4.62 ? ? ? ? ? ? 28 THR A C 1
|
|
|
+ATOM 197 O O . THR A 1 28 ? 0.947 14.112 8.468 1.00 7.80 ? ? ? ? ? ? 28 THR A O 1
|
|
|
+ATOM 198 C CB . THR A 1 28 ? 1.986 16.520 6.614 1.00 6.03 ? ? ? ? ? ? 28 THR A CB 1
|
|
|
+ATOM 199 O OG1 . THR A 1 28 ? 1.664 16.221 5.230 1.00 7.19 ? ? ? ? ? ? 28 THR A OG1 1
|
|
|
+ATOM 200 C CG2 . THR A 1 28 ? 2.914 17.739 6.700 1.00 7.34 ? ? ? ? ? ? 28 THR A CG2 1
|
|
|
+ATOM 201 N N . TYR A 1 29 ? 1.621 13.190 6.511 1.00 5.01 ? ? ? ? ? ? 29 TYR A N 1
|
|
|
+ATOM 202 C CA . TYR A 1 29 ? 0.715 12.045 6.657 1.00 6.60 ? ? ? ? ? ? 29 TYR A CA 1
|
|
|
+ATOM 203 C C . TYR A 1 29 ? 1.125 11.125 7.815 1.00 4.92 ? ? ? ? ? ? 29 TYR A C 1
|
|
|
+ATOM 204 O O . TYR A 1 29 ? 0.286 10.632 8.545 1.00 7.13 ? ? ? ? ? ? 29 TYR A O 1
|
|
|
+ATOM 205 C CB . TYR A 1 29 ? 0.755 11.229 5.322 1.00 9.66 ? ? ? ? ? ? 29 TYR A CB 1
|
|
|
+ATOM 206 C CG . TYR A 1 29 ? -0.203 10.044 5.354 1.00 11.56 ? ? ? ? ? ? 29 TYR A CG 1
|
|
|
+ATOM 207 C CD1 . TYR A 1 29 ? -1.547 10.337 5.645 1.00 12.85 ? ? ? ? ? ? 29 TYR A CD1 1
|
|
|
+ATOM 208 C CD2 . TYR A 1 29 ? 0.193 8.750 5.100 1.00 14.44 ? ? ? ? ? ? 29 TYR A CD2 1
|
|
|
+ATOM 209 C CE1 . TYR A 1 29 ? -2.496 9.329 5.673 1.00 16.61 ? ? ? ? ? ? 29 TYR A CE1 1
|
|
|
+ATOM 210 C CE2 . TYR A 1 29 ? -0.801 7.705 5.156 1.00 17.11 ? ? ? ? ? ? 29 TYR A CE2 1
|
|
|
+ATOM 211 C CZ . TYR A 1 29 ? -2.079 8.031 5.430 1.00 19.99 ? ? ? ? ? ? 29 TYR A CZ 1
|
|
|
+ATOM 212 O OH . TYR A 1 29 ? -3.097 7.057 5.458 1.00 28.98 ? ? ? ? ? ? 29 TYR A OH 1
|
|
|
+ATOM 213 N N . THR A 1 30 ? 2.470 10.984 7.995 1.00 5.31 ? ? ? ? ? ? 30 THR A N 1
|
|
|
+ATOM 214 C CA . THR A 1 30 ? 2.986 9.994 8.950 1.00 5.70 ? ? ? ? ? ? 30 THR A CA 1
|
|
|
+ATOM 215 C C . THR A 1 30 ? 3.609 10.505 10.230 1.00 6.28 ? ? ? ? ? ? 30 THR A C 1
|
|
|
+ATOM 216 O O . THR A 1 30 ? 3.766 9.715 11.186 1.00 8.77 ? ? ? ? ? ? 30 THR A O 1
|
|
|
+ATOM 217 C CB . THR A 1 30 ? 4.076 9.103 8.225 1.00 6.55 ? ? ? ? ? ? 30 THR A CB 1
|
|
|
+ATOM 218 O OG1 . THR A 1 30 ? 5.125 10.027 7.824 1.00 6.57 ? ? ? ? ? ? 30 THR A OG1 1
|
|
|
+ATOM 219 C CG2 . THR A 1 30 ? 3.493 8.324 7.035 1.00 7.29 ? ? ? ? ? ? 30 THR A CG2 1
|
|
|
+ATOM 220 N N . GLY A 1 31 ? 3.984 11.764 10.241 1.00 4.99 ? ? ? ? ? ? 31 GLY A N 1
|
|
|
+ATOM 221 C CA . GLY A 1 31 ? 4.769 12.336 11.360 1.00 5.50 ? ? ? ? ? ? 31 GLY A CA 1
|
|
|
+ATOM 222 C C . GLY A 1 31 ? 6.255 12.243 11.106 1.00 4.19 ? ? ? ? ? ? 31 GLY A C 1
|
|
|
+ATOM 223 O O . GLY A 1 31 ? 7.037 12.750 11.954 1.00 6.12 ? ? ? ? ? ? 31 GLY A O 1
|
|
|
+ATOM 224 N N . CYS A 1 32 ? 6.710 11.631 9.992 1.00 4.30 ? ? ? ? ? ? 32 CYS A N 1
|
|
|
+ATOM 225 C CA . CYS A 1 32 ? 8.140 11.694 9.635 1.00 4.89 ? ? ? ? ? ? 32 CYS A CA 1
|
|
|
+ATOM 226 C C . CYS A 1 32 ? 8.500 13.141 9.206 1.00 5.50 ? ? ? ? ? ? 32 CYS A C 1
|
|
|
+ATOM 227 O O . CYS A 1 32 ? 7.581 13.949 8.944 1.00 5.82 ? ? ? ? ? ? 32 CYS A O 1
|
|
|
+ATOM 228 C CB . CYS A 1 32 ? 8.504 10.686 8.530 1.00 4.66 ? ? ? ? ? ? 32 CYS A CB 1
|
|
|
+ATOM 229 S SG . CYS A 1 32 ? 8.048 8.987 8.881 1.00 5.33 ? ? ? ? ? ? 32 CYS A SG 1
|
|
|
+ATOM 230 N N . ILE A 1 33 ? 9.793 13.410 9.173 1.00 6.02 ? ? ? ? ? ? 33 ILE A N 1
|
|
|
+ATOM 231 C CA . ILE A 1 33 ? 10.280 14.760 8.823 1.00 5.24 ? ? ? ? ? ? 33 ILE A CA 1
|
|
|
+ATOM 232 C C . ILE A 1 33 ? 11.346 14.658 7.743 1.00 5.16 ? ? ? ? ? ? 33 ILE A C 1
|
|
|
+ATOM 233 O O . ILE A 1 33 ? 11.971 13.583 7.552 1.00 7.19 ? ? ? ? ? ? 33 ILE A O 1
|
|
|
+ATOM 234 C CB . ILE A 1 33 ? 10.790 15.535 10.085 1.00 5.49 ? ? ? ? ? ? 33 ILE A CB 1
|
|
|
+ATOM 235 C CG1 . ILE A 1 33 ? 12.059 14.803 10.671 1.00 6.85 ? ? ? ? ? ? 33 ILE A CG1 1
|
|
|
+ATOM 236 C CG2 . ILE A 1 33 ? 9.684 15.686 11.138 1.00 6.45 ? ? ? ? ? ? 33 ILE A CG2 1
|
|
|
+ATOM 237 C CD1 . ILE A 1 33 ? 12.733 15.676 11.781 1.00 8.94 ? ? ? ? ? ? 33 ILE A CD1 1
|
|
|
+ATOM 238 N N . ILE A 1 34 ? 11.490 15.773 7.038 1.00 5.52 ? ? ? ? ? ? 34 ILE A N 1
|
|
|
+ATOM 239 C CA . ILE A 1 34 ? 12.552 15.877 6.036 1.00 6.82 ? ? ? ? ? ? 34 ILE A CA 1
|
|
|
+ATOM 240 C C . ILE A 1 34 ? 13.590 16.917 6.560 1.00 6.92 ? ? ? ? ? ? 34 ILE A C 1
|
|
|
+ATOM 241 O O . ILE A 1 34 ? 13.168 18.006 6.945 1.00 9.22 ? ? ? ? ? ? 34 ILE A O 1
|
|
|
+ATOM 242 C CB . ILE A 1 34 ? 11.987 16.360 4.681 1.00 8.11 ? ? ? ? ? ? 34 ILE A CB 1
|
|
|
+ATOM 243 C CG1 . ILE A 1 34 ? 10.914 15.338 4.163 1.00 9.59 ? ? ? ? ? ? 34 ILE A CG1 1
|
|
|
+ATOM 244 C CG2 . ILE A 1 34 ? 13.131 16.517 3.629 1.00 9.73 ? ? ? ? ? ? 34 ILE A CG2 1
|
|
|
+ATOM 245 C CD1 . ILE A 1 34 ? 10.151 16.024 2.938 1.00 13.41 ? ? ? ? ? ? 34 ILE A CD1 1
|
|
|
+ATOM 246 N N . ILE A 1 35 ? 14.856 16.493 6.536 1.00 7.06 ? ? ? ? ? ? 35 ILE A N 1
|
|
|
+ATOM 247 C CA . ILE A 1 35 ? 15.930 17.454 6.941 1.00 7.52 ? ? ? ? ? ? 35 ILE A CA 1
|
|
|
+ATOM 248 C C . ILE A 1 35 ? 16.913 17.550 5.819 1.00 6.63 ? ? ? ? ? ? 35 ILE A C 1
|
|
|
+ATOM 249 O O . ILE A 1 35 ? 17.097 16.660 4.970 1.00 7.90 ? ? ? ? ? ? 35 ILE A O 1
|
|
|
+ATOM 250 C CB . ILE A 1 35 ? 16.622 16.995 8.285 1.00 8.07 ? ? ? ? ? ? 35 ILE A CB 1
|
|
|
+ATOM 251 C CG1 . ILE A 1 35 ? 17.360 15.651 8.067 1.00 9.41 ? ? ? ? ? ? 35 ILE A CG1 1
|
|
|
+ATOM 252 C CG2 . ILE A 1 35 ? 15.592 16.974 9.434 1.00 9.46 ? ? ? ? ? ? 35 ILE A CG2 1
|
|
|
+ATOM 253 C CD1 . ILE A 1 35 ? 18.298 15.206 9.219 1.00 9.85 ? ? ? ? ? ? 35 ILE A CD1 1
|
|
|
+ATOM 254 N N . PRO A 1 36 ? 17.664 18.669 5.806 1.00 8.07 ? ? ? ? ? ? 36 PRO A N 1
|
|
|
+ATOM 255 C CA . PRO A 1 36 ? 18.635 18.861 4.738 1.00 8.78 ? ? ? ? ? ? 36 PRO A CA 1
|
|
|
+ATOM 256 C C . PRO A 1 36 ? 19.925 18.042 4.949 1.00 8.31 ? ? ? ? ? ? 36 PRO A C 1
|
|
|
+ATOM 257 O O . PRO A 1 36 ? 20.593 17.742 3.945 1.00 9.09 ? ? ? ? ? ? 36 PRO A O 1
|
|
|
+ATOM 258 C CB . PRO A 1 36 ? 18.945 20.364 4.783 1.00 9.67 ? ? ? ? ? ? 36 PRO A CB 1
|
|
|
+ATOM 259 C CG . PRO A 1 36 ? 18.238 20.937 5.908 1.00 10.15 ? ? ? ? ? ? 36 PRO A CG 1
|
|
|
+ATOM 260 C CD . PRO A 1 36 ? 17.371 19.900 6.596 1.00 9.53 ? ? ? ? ? ? 36 PRO A CD 1
|
|
|
+ATOM 261 N N . GLY A 1 37 ? 20.172 17.730 6.217 1.00 8.48 ? ? ? ? ? ? 37 GLY A N 1
|
|
|
+ATOM 262 C CA . GLY A 1 37 ? 21.452 16.969 6.513 1.00 9.20 ? ? ? ? ? ? 37 GLY A CA 1
|
|
|
+ATOM 263 C C . GLY A 1 37 ? 21.143 15.478 6.427 1.00 10.41 ? ? ? ? ? ? 37 GLY A C 1
|
|
|
+ATOM 264 O O . GLY A 1 37 ? 20.138 15.023 5.878 1.00 12.06 ? ? ? ? ? ? 37 GLY A O 1
|
|
|
+ATOM 265 N N . ALA A 1 38 ? 22.055 14.701 7.032 1.00 9.24 ? ? ? ? ? ? 38 ALA A N 1
|
|
|
+ATOM 266 C CA . ALA A 1 38 ? 22.019 13.242 7.020 1.00 9.24 ? ? ? ? ? ? 38 ALA A CA 1
|
|
|
+ATOM 267 C C . ALA A 1 38 ? 21.944 12.628 8.396 1.00 9.60 ? ? ? ? ? ? 38 ALA A C 1
|
|
|
+ATOM 268 O O . ALA A 1 38 ? 21.869 11.387 8.435 1.00 13.65 ? ? ? ? ? ? 38 ALA A O 1
|
|
|
+ATOM 269 C CB . ALA A 1 38 ? 23.246 12.697 6.275 1.00 10.43 ? ? ? ? ? ? 38 ALA A CB 1
|
|
|
+ATOM 270 N N . THR A 1 39 ? 21.894 13.435 9.436 1.00 8.70 ? ? ? ? ? ? 39 THR A N 1
|
|
|
+ATOM 271 C CA . THR A 1 39 ? 21.936 12.911 10.809 1.00 9.46 ? ? ? ? ? ? 39 THR A CA 1
|
|
|
+ATOM 272 C C . THR A 1 39 ? 20.615 13.191 11.521 1.00 8.32 ? ? ? ? ? ? 39 THR A C 1
|
|
|
+ATOM 273 O O . THR A 1 39 ? 20.357 14.317 11.948 1.00 9.89 ? ? ? ? ? ? 39 THR A O 1
|
|
|
+ATOM 274 C CB . THR A 1 39 ? 23.131 13.601 11.593 1.00 10.72 ? ? ? ? ? ? 39 THR A CB 1
|
|
|
+ATOM 275 O OG1 . THR A 1 39 ? 24.284 13.401 10.709 1.00 11.66 ? ? ? ? ? ? 39 THR A OG1 1
|
|
|
+ATOM 276 C CG2 . THR A 1 39 ? 23.340 12.935 12.962 1.00 11.81 ? ? ? ? ? ? 39 THR A CG2 1
|
|
|
+ATOM 277 N N . CYS A 1 40 ? 19.827 12.110 11.642 1.00 7.64 ? ? ? ? ? ? 40 CYS A N 1
|
|
|
+ATOM 278 C CA . CYS A 1 40 ? 18.504 12.312 12.298 1.00 8.05 ? ? ? ? ? ? 40 CYS A CA 1
|
|
|
+ATOM 279 C C . CYS A 1 40 ? 18.684 12.451 13.784 1.00 7.63 ? ? ? ? ? ? 40 CYS A C 1
|
|
|
+ATOM 280 O O . CYS A 1 40 ? 19.533 11.718 14.362 1.00 9.64 ? ? ? ? ? ? 40 CYS A O 1
|
|
|
+ATOM 281 C CB . CYS A 1 40 ? 17.582 11.117 11.996 1.00 7.80 ? ? ? ? ? ? 40 CYS A CB 1
|
|
|
+ATOM 282 S SG . CYS A 1 40 ? 17.199 10.929 10.237 1.00 7.30 ? ? ? ? ? ? 40 CYS A SG 1
|
|
|
+ATOM 283 N N . PRO A 1 41 ? 17.880 13.266 14.426 1.00 8.00 ? ? ? ? ? ? 41 PRO A N 1
|
|
|
+ATOM 284 C CA . PRO A 1 41 ? 17.924 13.421 15.877 1.00 8.96 ? ? ? ? ? ? 41 PRO A CA 1
|
|
|
+ATOM 285 C C . PRO A 1 41 ? 17.392 12.206 16.594 1.00 9.06 ? ? ? ? ? ? 41 PRO A C 1
|
|
|
+ATOM 286 O O . PRO A 1 41 ? 16.652 11.368 16.033 1.00 8.82 ? ? ? ? ? ? 41 PRO A O 1
|
|
|
+ATOM 287 C CB . PRO A 1 41 ? 17.076 14.658 16.145 1.00 10.39 ? ? ? ? ? ? 41 PRO A CB 1
|
|
|
+ATOM 288 C CG . PRO A 1 41 ? 16.098 14.689 14.997 1.00 10.99 ? ? ? ? ? ? 41 PRO A CG 1
|
|
|
+ATOM 289 C CD . PRO A 1 41 ? 16.859 14.150 13.779 1.00 10.49 ? ? ? ? ? ? 41 PRO A CD 1
|
|
|
+ATOM 290 N N . GLY A 1 42 ? 17.728 12.124 17.884 1.00 7.55 ? ? ? ? ? ? 42 GLY A N 1
|
|
|
+ATOM 291 C CA . GLY A 1 42 ? 17.334 10.956 18.691 1.00 8.00 ? ? ? ? ? ? 42 GLY A CA 1
|
|
|
+ATOM 292 C C . GLY A 1 42 ? 15.875 10.688 18.871 1.00 7.22 ? ? ? ? ? ? 42 GLY A C 1
|
|
|
+ATOM 293 O O . GLY A 1 42 ? 15.434 9.550 19.166 1.00 8.41 ? ? ? ? ? ? 42 GLY A O 1
|
|
|
+ATOM 294 N N . ASP A 1 43 ? 15.036 11.747 18.715 1.00 5.54 ? ? ? ? ? ? 43 ASP A N 1
|
|
|
+ATOM 295 C CA . ASP A 1 43 ? 13.564 11.573 18.836 1.00 5.85 ? ? ? ? ? ? 43 ASP A CA 1
|
|
|
+ATOM 296 C C . ASP A 1 43 ? 12.936 11.227 17.470 1.00 5.87 ? ? ? ? ? ? 43 ASP A C 1
|
|
|
+ATOM 297 O O . ASP A 1 43 ? 11.720 11.040 17.428 1.00 7.29 ? ? ? ? ? ? 43 ASP A O 1
|
|
|
+ATOM 298 C CB . ASP A 1 43 ? 12.933 12.737 19.580 1.00 6.72 ? ? ? ? ? ? 43 ASP A CB 1
|
|
|
+ATOM 299 C CG . ASP A 1 43 ? 13.140 14.094 18.958 1.00 8.59 ? ? ? ? ? ? 43 ASP A CG 1
|
|
|
+ATOM 300 O OD1 . ASP A 1 43 ? 14.109 14.303 18.212 1.00 9.59 ? ? ? ? ? ? 43 ASP A OD1 1
|
|
|
+ATOM 301 O OD2 . ASP A 1 43 ? 12.267 14.963 19.265 1.00 11.45 ? ? ? ? ? ? 43 ASP A OD2 1
|
|
|
+ATOM 302 N N . TYR A 1 44 ? 13.725 11.174 16.425 1.00 5.22 ? ? ? ? ? ? 44 TYR A N 1
|
|
|
+ATOM 303 C CA . TYR A 1 44 ? 13.257 10.745 15.081 1.00 5.56 ? ? ? ? ? ? 44 TYR A CA 1
|
|
|
+ATOM 304 C C . TYR A 1 44 ? 14.275 9.687 14.612 1.00 4.61 ? ? ? ? ? ? 44 TYR A C 1
|
|
|
+ATOM 305 O O . TYR A 1 44 ? 14.930 9.862 13.568 1.00 6.04 ? ? ? ? ? ? 44 TYR A O 1
|
|
|
+ATOM 306 C CB . TYR A 1 44 ? 13.200 11.914 14.071 1.00 5.41 ? ? ? ? ? ? 44 TYR A CB 1
|
|
|
+ATOM 307 C CG . TYR A 1 44 ? 12.000 12.819 14.399 1.00 5.34 ? ? ? ? ? ? 44 TYR A CG 1
|
|
|
+ATOM 308 C CD1 . TYR A 1 44 ? 12.119 13.853 15.332 1.00 6.59 ? ? ? ? ? ? 44 TYR A CD1 1
|
|
|
+ATOM 309 C CD2 . TYR A 1 44 ? 10.775 12.617 13.762 1.00 5.94 ? ? ? ? ? ? 44 TYR A CD2 1
|
|
|
+ATOM 310 C CE1 . TYR A 1 44 ? 11.045 14.675 15.610 1.00 5.97 ? ? ? ? ? ? 44 TYR A CE1 1
|
|
|
+ATOM 311 C CE2 . TYR A 1 44 ? 9.676 13.433 14.048 1.00 5.17 ? ? ? ? ? ? 44 TYR A CE2 1
|
|
|
+ATOM 312 C CZ . TYR A 1 44 ? 9.802 14.456 14.996 1.00 5.96 ? ? ? ? ? ? 44 TYR A CZ 1
|
|
|
+ATOM 313 O OH . TYR A 1 44 ? 8.740 15.265 15.269 1.00 8.60 ? ? ? ? ? ? 44 TYR A OH 1
|
|
|
+ATOM 314 N N . ALA A 1 45 ? 14.342 8.640 15.422 1.00 4.76 ? ? ? ? ? ? 45 ALA A N 1
|
|
|
+ATOM 315 C CA . ALA A 1 45 ? 15.445 7.667 15.246 1.00 5.89 ? ? ? ? ? ? 45 ALA A CA 1
|
|
|
+ATOM 316 C C . ALA A 1 45 ? 15.171 6.533 14.280 1.00 6.67 ? ? ? ? ? ? 45 ALA A C 1
|
|
|
+ATOM 317 O O . ALA A 1 45 ? 16.093 5.705 14.039 1.00 7.56 ? ? ? ? ? ? 45 ALA A O 1
|
|
|
+ATOM 318 C CB . ALA A 1 45 ? 15.680 7.099 16.682 1.00 6.82 ? ? ? ? ? ? 45 ALA A CB 1
|
|
|
+ATOM 319 N N . ASN A 1 46 ? 13.966 6.502 13.739 1.00 5.80 ? ? ? ? ? ? 46 ASN A N 1
|
|
|
+ATOM 320 C CA . ASN A 1 46 ? 13.512 5.395 12.878 1.00 6.15 ? ? ? ? ? ? 46 ASN A CA 1
|
|
|
+ATOM 321 C C . ASN A 1 46 ? 13.311 5.853 11.455 1.00 6.61 ? ? ? ? ? ? 46 ASN A C 1
|
|
|
+ATOM 322 O O . ASN A 1 46 ? 13.733 6.929 11.026 1.00 7.18 ? ? ? ? ? ? 46 ASN A O 1
|
|
|
+ATOM 323 C CB . ASN A 1 46 ? 12.266 4.769 13.501 1.00 7.27 ? ? ? ? ? ? 46 ASN A CB 1
|
|
|
+ATOM 324 C CG . ASN A 1 46 ? 12.538 4.304 14.922 1.00 7.98 ? ? ? ? ? ? 46 ASN A CG 1
|
|
|
+ATOM 325 O OD1 . ASN A 1 46 ? 11.982 4.849 15.886 1.00 11.00 ? ? ? ? ? ? 46 ASN A OD1 1
|
|
|
+ATOM 326 N ND2 . ASN A 1 46 ? 13.407 3.298 15.015 1.00 10.32 ? ? ? ? ? ? 46 ASN A ND2 1
|
|
|
+ATOM 327 O OXT . ASN A 1 46 ? 12.703 4.973 10.746 1.00 7.86 ? ? ? ? ? ? 46 ASN A OXT 1
|
|
|
+#
|
|
|
+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 THR 1 1 1 THR THR A . n
|
|
|
+A 1 2 THR 2 2 2 THR THR A . n
|
|
|
+A 1 3 CYS 3 3 3 CYS CYS A . n
|
|
|
+A 1 4 CYS 4 4 4 CYS CYS A . n
|
|
|
+A 1 5 PRO 5 5 5 PRO PRO A . n
|
|
|
+A 1 6 SER 6 6 6 SER SER A . n
|
|
|
+A 1 7 ILE 7 7 7 ILE ILE A . n
|
|
|
+A 1 8 VAL 8 8 8 VAL VAL A . n
|
|
|
+A 1 9 ALA 9 9 9 ALA ALA A . n
|
|
|
+A 1 10 ARG 10 10 10 ARG ARG A . n
|
|
|
+A 1 11 SER 11 11 11 SER SER A . n
|
|
|
+A 1 12 ASN 12 12 12 ASN ASN A . n
|
|
|
+A 1 13 PHE 13 13 13 PHE PHE A . n
|
|
|
+A 1 14 ASN 14 14 14 ASN ASN A . n
|
|
|
+A 1 15 VAL 15 15 15 VAL VAL A . n
|
|
|
+A 1 16 CYS 16 16 16 CYS CYS A . n
|
|
|
+A 1 17 ARG 17 17 17 ARG ARG A . n
|
|
|
+A 1 18 LEU 18 18 18 LEU LEU A . n
|
|
|
+A 1 19 PRO 19 19 19 PRO PRO A . n
|
|
|
+A 1 20 GLY 20 20 20 GLY GLY A . n
|
|
|
+A 1 21 THR 21 21 21 THR THR A . n
|
|
|
+A 1 22 PRO 22 22 22 PRO PRO A . n
|
|
|
+A 1 23 GLU 23 23 23 GLU GLU A . n
|
|
|
+A 1 24 ALA 24 24 24 ALA ALA A . n
|
|
|
+A 1 25 ILE 25 25 25 ILE ILE A . n
|
|
|
+A 1 26 CYS 26 26 26 CYS CYS A . n
|
|
|
+A 1 27 ALA 27 27 27 ALA ALA A . n
|
|
|
+A 1 28 THR 28 28 28 THR THR A . n
|
|
|
+A 1 29 TYR 29 29 29 TYR TYR A . n
|
|
|
+A 1 30 THR 30 30 30 THR THR A . n
|
|
|
+A 1 31 GLY 31 31 31 GLY GLY A . n
|
|
|
+A 1 32 CYS 32 32 32 CYS CYS A . n
|
|
|
+A 1 33 ILE 33 33 33 ILE ILE A . n
|
|
|
+A 1 34 ILE 34 34 34 ILE ILE A . n
|
|
|
+A 1 35 ILE 35 35 35 ILE ILE A . n
|
|
|
+A 1 36 PRO 36 36 36 PRO PRO A . n
|
|
|
+A 1 37 GLY 37 37 37 GLY GLY A . n
|
|
|
+A 1 38 ALA 38 38 38 ALA ALA A . n
|
|
|
+A 1 39 THR 39 39 39 THR THR A . n
|
|
|
+A 1 40 CYS 40 40 40 CYS CYS A . n
|
|
|
+A 1 41 PRO 41 41 41 PRO PRO A . n
|
|
|
+A 1 42 GLY 42 42 42 GLY GLY A . n
|
|
|
+A 1 43 ASP 43 43 43 ASP ASP A . n
|
|
|
+A 1 44 TYR 44 44 44 TYR TYR A . n
|
|
|
+A 1 45 ALA 45 45 45 ALA ALA A . n
|
|
|
+A 1 46 ASN 46 46 46 ASN ASN A . n
|
|
|
+#
|
|
|
+_software.name PROLSQ
|
|
|
+_software.classification refinement
|
|
|
+_software.version .
|
|
|
+_software.citation_id ?
|
|
|
+_software.pdbx_ordinal 1
|
|
|
+#
|
|
|
+loop_
|
|
|
+_pdbx_version.entry_id
|
|
|
+_pdbx_version.revision_date
|
|
|
+_pdbx_version.major_version
|
|
|
+_pdbx_version.minor_version
|
|
|
+_pdbx_version.revision_type
|
|
|
+_pdbx_version.details
|
|
|
+1CRN 2008-03-24 3 2 'Version format compliance' 'compliance with PDB format V.3.15'
|
|
|
+1CRN 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4'
|
|
|
+1CRN 2012-07-11 4 0001 Other 'Correct SCALE records, updated Header'
|
|
|
+#
|
|
|
+_pdbx_struct_assembly.id 1
|
|
|
+_pdbx_struct_assembly.details author_defined_assembly
|
|
|
+_pdbx_struct_assembly.method_details ?
|
|
|
+_pdbx_struct_assembly.oligomeric_details monomeric
|
|
|
+_pdbx_struct_assembly.oligomeric_count 1
|
|
|
+#
|
|
|
+_pdbx_struct_assembly_gen.assembly_id 1
|
|
|
+_pdbx_struct_assembly_gen.oper_expression 1
|
|
|
+_pdbx_struct_assembly_gen.asym_id_list A
|
|
|
+#
|
|
|
+_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 1CRN
|
|
|
+_pdbx_entry_details.compound_details
|
|
|
+;THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED
|
|
|
+IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS
|
|
|
+THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE
|
|
|
+CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL
|
|
|
+DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES
|
|
|
+WHEN MAKING USE OF THE SPECIFICATIONS.
|
|
|
+;
|
|
|
+_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_deviation
|
|
|
+1 1 NE A ARG 10 ? ? CZ A ARG 10 ? ? NH2 A ARG 10 ? ? -3.6
|
|
|
+2 1 CB A TYR 29 ? ? CG A TYR 29 ? ? CD1 A TYR 29 ? ? -4.7
|
|
|
+#
|
Alexander Rose