# CIF Copied by cif2cif, version 2.0.0 (29 Nov 2009) # CIF Copied by cif2cif, version 2.0.0 (29 Nov 2009) ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.3 27 Jan 97 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # ################################################### data_4INS _entry.id 4INS ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 4INS ;\ Compound:: Insulin Source:: Pig (Sus scrofa) ; #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Dodson, G.G.' 'Dodson, E.J.' 'Hodgkin, D.C.' 'Isaacs, N.W.' 'Vijayan, M.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details 1 no ;\ The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution ; UK ;\ PHILOS.TRANS.R.SOC.LONDON, SER.B ; 319 ? 369 1988 'PTRBAE ' '0080-4622 ' 441 ? ? ? ? 2 no ;\ A Comparative Assessment Of The Zinc-protein Coordination In 2Zn-insulin As Determined By X-ray Absorption Fine Structure (EXAFS) And X-ray Crystallography ; UK 'PROC.R.SOC.LONDON,SER.B ' 219 ? 21 1983 'PRLBA4 ' '0080-4649 ' 338 ? ? ? ? 3 no ;\ Structural Relationships In The Two-zinc Insulin Hexamer ; CN 'CAN.J.BIOCHEM. ' 57 ? 469 1979 'CJBIAE ' '0008-4018 ' 415 ? ? ? ? 4 no ;\ Experience With Fast Fourier Least Squares In The Refinement Of The Crystal Structure Of Rhombohedral 2-Zinc Insulin At 1.5 Angstroms Resolution ; DK 'ACTA CRYSTALLOGR.,SECT.A ' 34 ? 782 1978 'ACACBN ' '0567-7394 ' 108 ? ? ? ? 5 no ;\ Rhombohedral Insulin Crystal Transformation ; UK 'J.MOL.BIOL. ' 126 ? 871 1978 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 6 no ;\ A Method For Fitting Satisfactory Models To Sets Of Atomic Positions In Protein Structure Refinements ; DK 'ACTA CRYSTALLOGR.,SECT.A ' 32 ? 311 1976 'ACACBN ' '0567-7394 ' 108 ? ? ? ? 7 no ;\ Varieties Of Insulin ; UK 'J.ENDOCRINOL. ' 63 ? 1 1974 'JOENAK ' '0022-0795 ' 907 ? ? ? ? 8 no ;\ The Structure Of Insulin ; DK 'DAN.TIDSSKR.FARM. ' 46 ? 1 1972 'DTFAAN ' '0011-6513 ' 168 ? ? ? ? 9 no ;\ Insulin. The Structure In The Crystal And Its Reflection In Chemistry And Biology ; US 'ADV.PROTEIN CHEM. ' 26 ? 279 1972 'APCHA2 ' '0065-3233 ' 433 ? ? ? ? 10 no ;\ The Crystal Structure Of Rhombohedral 2 Zinc Insulin ; US ;\ COLD SPRING HARBOR SYMP. QUANT.BIOL. ; 36 ? 233 1972 'CSHSAZ ' '0091-7451 ' 421 ? ? ? ? 11 no ;\ Atomic Positions In Rhombohedral 2-Zinc Insulin Crystals ; UK 'NATURE ' 231 ? 506 1971 'NATUAS ' '0028-0836 ' 006 ? ? ? ? 12 no ;\ X-Ray Analysis And The Structure Of Insulin ; US 'RECENT PROG.HORM.RES. ' 27 ? 1 1971 'RPHRA6 ' '0079-9963 ' 908 ? ? ? ? 13 no ;\ X-ray Diffraction Data On Some Crystalline Varieties Of Insulin ; UK 'J.MOL.BIOL. ' 54 ? 605 1970 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 14 no ;\ Structure Of Rhombohedral 2 Zinc Insulin Crystals ; UK 'NATURE ' 224 ? 491 1969 'NATUAS ' '0028-0836 ' 006 ? ? ? ? 15 no ? ? ? 5 ? 187 1972 ? ? 435 ;\ ATLAS OF PROTEIN SEQUENCE AND STRUCTURE (DATA SECTION) ; ;\ NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER SPRING,MD. ; '0-912466-02-2 ' ? loop_ _citation_editor.citation_id _citation_editor.name 15 'Dayhoff, M.O.' loop_ _citation_author.citation_id _citation_author.name 1 'Baker, E.N.' 1 'Blundell, T.L.' 1 'Cutfield, J.F.' 1 'Cutfield, S.M.' 1 'Dodson, E.J.' 1 'Dodson, G.G.' 1 'Crowfoot Hodgkin, D.M.' 1 'Hubbard, R.E.' 1 'Isaacs, N.W.' 1 'Reynolds, C.D.' 1 'Sakabe, K.' 1 'Sakabe, N.' 1 'Vijayan, N.M.' 2 'Bordas, J.' 2 'Dodson, G.G.' 2 'Grewe, H.' 2 'Koch, M.H.J.' 2 'Krebs, B.' 2 'Randall, J.' 3 'Dodson, E.J.' 3 'Dodson, G.G.' 3 'Hodgkin, D.C.' 3 'Reynolds, C.D.' 4 'Isaacs, N.W.' 4 'Agarwal, R.C.' 5 'Bentley, G.' 5 'Dodson, G.' 5 'Lewitova, A.' 6 'Dodson, E.J.' 6 'Isaacs, N.W.' 6 'Rollett, J.S.' 7 'Hodgkin, D.C.' 8 'Hodgkin, D.C.' 9 'Blundell, T.' 9 'Dodson, G.' 9 'Hodgkin, D.' 9 'Mercola, D.' 10 'Blundell, T.L.' 10 'Cutfield, J.F.' 10 'Dodson, E.J.' 10 'Dodson, G.G.' 10 'Hodgkin, D.C.' 10 'Mercola, D.A.' 11 'Blundell, T.L.' 11 'Cutfield, J.F.' 11 'Cutfield, S.M.' 11 'Dodson, E.J.' 11 'Dodson, G.G.' 11 'Hodgkin, D.C.' 11 'Mercola, D.A.' 11 'Vijayan, M.' 12 'Blundell, T.L.' 12 'Dodson, G.G.' 12 'Dodson, E.' 12 'Hodgkin, D.C.' 12 'Vijayan, M.' 13 'Baker, E.N.' 13 'Dodson, G.' 14 'Adams, M.J.' 14 'Blundell, T.L.' 14 'Dodson, E.J.' 14 'Dodson, G.G.' 14 'Vijayan, M.' 14 'Baker, E.N.' 14 'Harding, M.M.' 14 'Hodgkin, D.C.' 14 'Rimmer, B.' 14 'Sheat, S.' _reflns.entry_id 4INS _reflns.d_resolution_high 1.5 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ;\ REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.153. THE RMS DEVIATION FROM IDEALITY OF THE BOND LENGTHS IS 0.005 ANGSTROMS. THE RMS DEVIATION FROM IDEALITY OF THE BOND ANGLES IS 5.9 DEGREES. ; 4 ;\ SOLVENT MOLECULES ARE INCLUDED IN THE REFINEMENT CALCULATIONS. A COMPLETE SET OF SOLVENT COORDINATES IS INCLUDED IN THIS ENTRY. ; 5 ;\ THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT OF INSULIN CONSISTS OF TWO INSULIN MOLECULES EACH CONSISTING OF TWO CHAINS. THIS ENTRY PRESENTS COORDINATES FOR MOLECULES I (CHAIN INDICATORS *A* AND *B*) AND II (CHAIN INDICATORS *C* AND *D*). THE QUASI-TWO-FOLD AXIS THAT TRANSFORMS MOLECULE I INTO MOLECULE II IS GIVEN IN THE *MTRIX* RECORDS BELOW. APPLYING THE THREE-FOLD CRYSTALLOGRAPHIC AXIS YIELDS A HEXAMER AROUND THE AXIS. THERE ARE TWO ZINC IONS SITUATED ON THIS THREE-FOLD AXIS. COORDINATES FOR THE ZINC IONS AND SOME WATER MOLECULES ARE INCLUDED BELOW WITH A BLANK CHAIN INDICATOR. ; 6 ;\ SITES *D1* AND *D2* ARE THE DIMER-FORMING RESIDUES IN MOLECULES I AND II RESPECTIVELY. SITES *H1* AND *H2* ARE THE HEXAMER-FORMING RESIDUES IN MOLECULES I AND II RESPECTIVELY. SITES *SI1* AND *SI2* ARE THE SURFACE-INVARIANT RESIDUES IN MOLECULES I AND II, RESPECTIVELY, THAT ARE NOT INVOLVED IN DIMERIZATION. RESIDUE GLU A 4 IS INVARIANT AS A CARBOXYLIC ACID. RESIDUES HIS B 5 AND ARG B22 ARE INVARIANT IN INSULINS OF HIGH POTENCY ONLY. ; 7 ;\ THERE ARE TWO COORDINATION SITES IN THE HEXAMER. SITE *ZN1* COMPRISES RESIDUE HIS B 10 AND WATER HOH 4201 AND THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE *ZN2* COMPRISES RESIDUE HIS D 10 AND WATER HOH 4513 AND THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE *ZN1* IS OCTAHEDRALLY COORDINATED AROUND ZN1 AND SITE *ZN2* IS OCTAHEDRALLY COORDINATED AROUND ZN2. THE TWO SITES ARE VERY SIMILAR. BECAUSE THE COORDINATES OF THE SYMMETRY-RELATED ATOMS ARE NOT INCLUDED IN THIS ENTRY THE COMPLETE CONNECTIVITY OF ATOMS ZN1 AND ZN2 CANNOT BE SPECIFIED. PARTIAL CONNECTIVITY IS GIVEN BY CONECT 247 245 246 832 CONECT 661 659 660 833 CONECT 832 247 851 ... ... ... ... CONECT 833 661 895 ... ... ... ... CONECT 851 832 CONECT 895 833 . . . ; 8 ;\ SOME RESIDUES ARE APPARENTLY DISORDERED BUT DIFFICULT TO DESCRIBE IN TERMS OF ATOMIC POSITIONS. ALA B 30 IS ONE OF THESE RESIDUES. ; 9 ;\ CORRECTION. CORRECT DEPOSITION DATE ON HEADER RECORD. 15-JUL-93. ; 10 ;\ CORRECTION. MOVE RESIDUE NUMBERS FOR HOH ATOMS TO THE CORRECT COLUMNS. 31-JUL-94. ; _cell.entry_id 4INS _cell.length_a 82.500 _cell.length_b 82.500 _cell.length_c 34.000 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.volume 258726.0 _cell.details ? _cell.z_pdb 18 _symmetry.entry_id 4INS _symmetry.space_group_name_h-m 'R 3 ' #################### # # # AUDIT # # # #################### _audit.revision_id 4INSB _audit.creation_date 1989-07-10 _audit.update_record ;\ 1993-07-15 PDB revision 4INSA 1994-07-31 PDB revision 4INSB 1997-01-27 Converted to mmCIF format by pdb2cif.pl 2.3.3 ; ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 GLY 1 2 ILE 1 3 VAL 1 4 GLU 1 5 GLN 1 6 CYS 1 7 CYS 1 8 THR 1 9 SER 1 10 ILE 1 11 CYS 1 12 SER 1 13 LEU 1 14 TYR 1 15 GLN 1 16 LEU 1 17 GLU 1 18 ASN 1 19 TYR 1 20 CYS 1 21 ASN 2 22 PHE 2 23 VAL 2 24 ASN 2 25 GLN 2 26 HIS 2 27 LEU 2 28 CYS 2 29 GLY 2 30 SER 2 31 HIS 2 32 LEU 2 33 VAL 2 34 GLU 2 35 ALA 2 36 LEU 2 37 TYR 2 38 LEU 2 39 VAL 2 40 CYS 2 41 GLY 2 42 GLU 2 43 ARG 2 44 GLY 2 45 PHE 2 46 PHE 2 47 TYR 2 48 THR 2 49 PRO 2 50 LYS 2 51 ALA loop_ _entity.id _entity.type _entity.details 1 polymer ;\ Protein chain: A, C ; 2 polymer ;\ Protein chain: B, D ; 5 non-polymer 'het group ZN' 6 water 'HOH' loop_ _struct_asym.entity_id _struct_asym.id 1 A 2 B 1 C 2 D 5 ZN 6 HOH #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name ZN no ;\ 2(ZN1 ++) ; ;\ ZINC ION ON 3-FOLD CRYSTAL AXIS ; HOH no ;\ 350(H2 O1) ; ;\ ; ALA yes 'C3 H7 N1 O2' 'Alanine' ARG yes 'C6 H14 N4 O2' 'Arginine' ASN yes 'C4 H8 N2 O3' 'Asparagine' CYS yes 'C3 H7 N1 O2 S1' 'Cysteine' GLN yes 'C5 H10 N2 O3' 'Glutamine' GLU yes 'C5 H9 N1 O4' 'Glutamic acid' GLY yes 'C2 H5 N1 O2' 'Glycine' HIS yes 'C6 H9 N3 O2' 'Histidine' ILE yes 'C6 H13 N1 O2' 'Isoleucine' LEU yes 'C6 H13 N1 O2' 'Leucine' LYS yes 'C6 H14 N2 O2' 'Lysine' PHE yes 'C9 H11 N1 O2' 'Phenylalanine' PRO yes 'C5 H9 N1 O2' 'Proline' SER yes 'C3 H7 N1 O3' 'Serine' THR yes 'C4 H9 N1 O3' 'Threonine' TYR yes 'C9 H11 N1 O3' 'Tyrosine' VAL yes 'C5 H11 N1 O2' 'Valine' ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 4INS 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 4INS 'See _atom_sites.fract_transf_matrix[i][j]' 0.012121 0.006998 0.000000 0.00000 0.000000 0.013996 0.000000 0.00000 0.000000 0.000000 0.029412 0.00000 ############################## # # # STRUCT_NCS_OPER # # # ############################## ##### WARNING ################ # DOMAIN INFORMATION NEEDED # ############################## loop_ _struct_ncs_oper.id _struct_ncs_oper.code _struct_ncs_oper.matrix[1][1] _struct_ncs_oper.matrix[1][2] _struct_ncs_oper.matrix[1][3] _struct_ncs_oper.vector[1] _struct_ncs_oper.matrix[2][1] _struct_ncs_oper.matrix[2][2] _struct_ncs_oper.matrix[2][3] _struct_ncs_oper.vector[2] _struct_ncs_oper.matrix[3][1] _struct_ncs_oper.matrix[3][2] _struct_ncs_oper.matrix[3][3] _struct_ncs_oper.vector[3] 1 given -0.878620 -0.476960 0.023050 0.00000 -0.477430 0.878370 -0.022860 0.00000 -0.009350 -0.031090 -0.999470 0.00000 #################### # # # ATOM_SITES_ALT # # # #################### loop_ _atom_sites_alt.id _atom_sites_alt.details A ? B ? ###################### # # # ATOM_SITES_FOOTNOTE# # # ###################### loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ;\ THE QUASI-TWO-FOLD SYMMETRY BREAKS DOWN MOST SERIOUSLY AT RESIDUES GLY A 1 TO GLN A 5 AND GLY C 1 TO GLN C 5 HIS B 5 AND HIS D 5 PHE B 25 AND PHE D 25 ; 2 ;\ THE FOLLOWING RESIDUES ARE DISORDERED - GLN B 4, VAL B 12, GLU B 21, ARG B 22, ARG D 22, LYS D 29. ; 3 ;\ SEE REMARK 8. ; #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 1 ATOM N N GLY A 1 . -8.863 16.944 14.289 1.00 21.88 1 1 1 1 ATOM C CA GLY A 1 . -9.929 17.026 13.244 1.00 22.85 1 1 2 1 ATOM C C GLY A 1 . -10.051 15.625 12.618 1.00 43.92 1 1 3 1 ATOM O O GLY A 1 . -9.782 14.728 13.407 1.00 25.22 1 1 4 2 ATOM N N ILE A 2 . -10.333 15.531 11.332 1.00 26.28 1 1 5 2 ATOM C CA ILE A 2 . -10.488 14.266 10.600 1.00 20.84 1 1 6 2 ATOM C C ILE A 2 . -9.367 13.302 10.658 1.00 11.81 1 1 7 2 ATOM O O ILE A 2 . -9.580 12.092 10.969 1.00 20.31 1 1 8 2 ATOM C CB ILE A 2 . -10.883 14.493 9.095 1.00 40.00 1 1 9 2 ATOM C CG1 ILE A 2 . -11.579 13.146 8.697 1.00 36.74 1 1 10 2 ATOM C CG2 ILE A 2 . -9.741 14.794 8.140 1.00 23.02 1 1 11 2 ATOM C CD1 ILE A 2 . -12.813 13.031 9.640 1.00 26.69 1 1 12 3 ATOM N N VAL A 3 . -8.133 13.759 10.483 1.00 16.57 1 1 13 3 ATOM C CA VAL A 3 . -6.966 12.901 10.576 1.00 15.75 1 1 14 3 ATOM C C VAL A 3 . -6.892 12.161 11.922 1.00 22.09 1 1 15 3 ATOM O O VAL A 3 . -6.547 10.990 12.037 1.00 24.52 1 1 16 3 ATOM C CB VAL A 3 . -5.697 13.708 10.225 1.00 21.34 1 1 17 3 ATOM C CG1 VAL A 3 . -4.382 12.960 10.448 1.00 32.48 1 1 18 3 ATOM C CG2 VAL A 3 . -5.842 14.209 8.777 1.00 26.35 1 1 19 4 ATOM N N GLU A 4 . -7.043 13.019 12.935 1.00 16.58 1 1 20 4 ATOM C CA GLU A 4 . -6.889 12.474 14.295 1.00 15.32 1 1 21 4 ATOM C C GLU A 4 . -8.004 11.558 14.610 1.00 16.88 1 1 22 4 ATOM O O GLU A 4 . -7.888 10.474 15.128 1.00 23.30 1 1 23 4 ATOM C CB GLU A 4 . -6.809 13.691 15.266 1.00 17.11 1 1 24 4 ATOM C CG GLU A 4 . -5.615 14.565 14.951 1.00 21.45 1 1 25 4 ATOM C CD GLU A 4 . -5.704 15.457 13.735 1.00 21.59 1 1 26 4 ATOM O OE1 GLU A 4 . -6.757 15.959 13.377 1.00 23.43 1 1 27 4 ATOM O OE2 GLU A 4 . -4.568 15.569 13.179 1.00 25.36 1 1 28 5 ATOM N N GLN A 5 . -9.199 12.048 14.356 1.00 15.69 1 1 29 5 ATOM C CA GLN A 5 . -10.407 11.299 14.630 1.00 12.38 1 1 30 5 ATOM C C GLN A 5 . -10.431 9.940 13.980 1.00 19.86 1 1 31 5 ATOM O O GLN A 5 . -10.815 8.931 14.542 1.00 16.83 1 1 32 5 ATOM C CB GLN A 5 . -11.594 12.130 14.152 1.00 21.13 1 1 33 5 ATOM C CG GLN A 5 . -12.860 11.374 14.561 1.00 22.06 1 1 34 5 ATOM C CD GLN A 5 . -13.946 11.901 13.634 1.00 42.02 1 1 35 5 ATOM O OE1 GLN A 5 . -13.908 13.027 13.169 1.00 55.10 1 1 36 5 ATOM N NE2 GLN A 5 . -14.943 11.030 13.351 1.00 27.27 1 1 37 6 ATOM N N CYS A 6 . -10.033 9.815 12.695 1.00 13.19 . 1 38 6 ATOM C CA CYS A 6 . -10.050 8.518 12.065 1.00 12.63 . 1 39 6 ATOM C C CYS A 6 . -9.105 7.520 12.667 1.00 9.95 . 1 40 6 ATOM O O CYS A 6 . -9.395 6.288 12.666 1.00 14.22 . 1 41 6 ATOM C CB CYS A 6 . -9.660 8.673 10.559 1.00 12.54 . 1 42 6 ATOM S SG CYS A 6 . -10.925 9.459 9.579 1.00 13.00 . 1 43 7 ATOM N N CYS A 7 . -8.018 7.992 13.171 1.00 10.84 . 1 44 7 ATOM C CA CYS A 7 . -6.964 7.186 13.808 1.00 17.02 . 1 45 7 ATOM C C CYS A 7 . -7.236 6.948 15.358 1.00 13.71 . 1 46 7 ATOM O O CYS A 7 . -7.061 5.782 15.768 1.00 19.28 . 1 47 7 ATOM C CB CYS A 7 . -5.578 7.826 13.656 1.00 20.24 . 1 48 7 ATOM S SG CYS A 7 . -4.181 6.819 14.134 1.00 13.80 . 1 49 8 ATOM N N THR A 8 . -7.655 7.937 16.058 1.00 12.57 . 1 50 8 ATOM C CA THR A 8 . -7.862 7.732 17.520 1.00 19.99 . 1 51 8 ATOM C C THR A 8 . -9.143 6.997 17.870 1.00 26.34 . 1 52 8 ATOM O O THR A 8 . -9.189 6.157 18.795 1.00 25.43 . 1 53 8 ATOM C CB THR A 8 . -7.728 9.055 18.386 1.00 20.77 . 1 54 8 ATOM O OG1 THR A 8 . -8.889 9.918 18.117 1.00 26.76 . 1 55 8 ATOM C CG2 THR A 8 . -6.334 9.700 18.196 1.00 26.50 . 1 56 9 ATOM N N SER A 9 . -10.170 7.350 17.058 1.00 20.01 . 1 57 9 ATOM C CA SER A 9 . -11.509 6.803 17.121 1.00 16.88 . 1 58 9 ATOM C C SER A 9 . -11.796 5.981 15.856 1.00 12.70 . 1 59 9 ATOM O O SER A 9 . -11.139 5.010 15.473 1.00 17.60 . 1 60 9 ATOM C CB SER A 9 . -12.331 8.067 17.439 1.00 19.52 . 1 61 9 ATOM O OG SER A 9 . -13.674 7.774 17.650 1.00 32.34 . 1 62 10 ATOM N N ILE A 10 . -12.883 6.382 15.159 1.00 15.34 . 1 63 10 ATOM C CA ILE A 10 . -13.350 5.723 13.932 1.00 20.23 . 1 64 10 ATOM C C ILE A 10 . -13.969 6.902 13.106 1.00 17.50 . 1 65 10 ATOM O O ILE A 10 . -14.355 7.922 13.623 1.00 16.60 . 1 66 10 ATOM C CB ILE A 10 . -14.366 4.524 14.047 1.00 19.39 . 1 67 10 ATOM C CG1 ILE A 10 . -15.702 4.874 14.742 1.00 22.05 . 1 68 10 ATOM C CG2 ILE A 10 . -13.711 3.300 14.723 1.00 23.30 . 1 69 10 ATOM C CD1 ILE A 10 . -16.702 3.722 15.005 1.00 42.11 . 1 70 11 ATOM N N CYS A 11 . -14.080 6.685 11.767 1.00 12.14 . 1 71 11 ATOM C CA CYS A 11 . -14.665 7.679 10.880 1.00 11.24 . 1 72 11 ATOM C C CYS A 11 . -15.301 6.881 9.766 1.00 12.17 . 1 73 11 ATOM O O CYS A 11 . -14.962 5.692 9.528 1.00 21.14 . 1 74 11 ATOM C CB CYS A 11 . -13.695 8.702 10.417 1.00 13.03 . 1 75 11 ATOM S SG CYS A 11 . -12.375 8.019 9.385 1.00 13.60 . 1 76 12 ATOM N N SER A 12 . -16.233 7.557 9.095 1.00 11.37 . 1 77 12 ATOM C CA SER A 12 . -16.999 6.978 8.005 1.00 9.91 . 1 78 12 ATOM C C SER A 12 . -16.563 7.644 6.726 1.00 7.40 . 1 79 12 ATOM O O SER A 12 . -15.967 8.753 6.711 1.00 9.67 . 1 80 12 ATOM C CB SER A 12 . -18.516 7.183 8.084 1.00 16.64 . 1 81 12 ATOM O OG SER A 12 . -18.869 8.543 7.881 1.00 17.14 . 1 82 13 ATOM N N LEU A 13 . -16.852 6.914 5.612 1.00 11.35 . 1 83 13 ATOM C CA LEU A 13 . -16.530 7.444 4.259 1.00 11.35 . 1 84 13 ATOM C C LEU A 13 . -17.317 8.715 4.030 1.00 12.55 . 1 85 13 ATOM O O LEU A 13 . -16.835 9.521 3.226 1.00 11.78 . 1 86 13 ATOM C CB LEU A 13 . -16.774 6.348 3.232 1.00 11.66 . 1 87 13 ATOM C CG LEU A 13 . -15.940 5.046 3.316 1.00 18.12 . 1 88 13 ATOM C CD1 LEU A 13 . -16.050 4.197 2.018 1.00 18.76 . 1 89 13 ATOM C CD2 LEU A 13 . -14.471 5.320 3.537 1.00 17.26 . 1 90 14 ATOM N N TYR A 14 . -18.491 8.790 4.629 1.00 10.84 . 1 91 14 ATOM C CA TYR A 14 . -19.282 10.035 4.368 1.00 10.75 . 1 92 14 ATOM C C TYR A 14 . -18.639 11.228 4.963 1.00 12.81 . 1 93 14 ATOM O O TYR A 14 . -18.706 12.298 4.341 1.00 15.11 . 1 94 14 ATOM C CB TYR A 14 . -20.746 9.900 4.799 1.00 12.90 . 1 95 14 ATOM C CG TYR A 14 . -21.463 8.764 4.079 1.00 18.23 . 1 96 14 ATOM C CD1 TYR A 14 . -22.110 9.123 2.891 1.00 18.95 . 1 97 14 ATOM C CD2 TYR A 14 . -21.461 7.440 4.475 1.00 15.42 . 1 98 14 ATOM C CE1 TYR A 14 . -22.767 8.167 2.086 1.00 18.15 . 1 99 14 ATOM C CE2 TYR A 14 . -22.118 6.436 3.676 1.00 14.31 . 1 100 14 ATOM C CZ TYR A 14 . -22.738 6.856 2.556 1.00 15.47 . 1 101 14 ATOM O OH TYR A 14 . -23.436 5.926 1.716 1.00 24.86 . 1 102 15 ATOM N N GLN A 15 . -17.945 11.100 6.091 1.00 9.63 . 1 103 15 ATOM C CA GLN A 15 . -17.178 12.138 6.774 1.00 9.40 . 1 104 15 ATOM C C GLN A 15 . -16.012 12.543 5.900 1.00 10.52 . 1 105 15 ATOM O O GLN A 15 . -15.611 13.717 5.722 1.00 14.25 . 1 106 15 ATOM C CB GLN A 15 . -16.774 11.841 8.205 1.00 13.89 . 1 107 15 ATOM C CG GLN A 15 . -17.894 11.668 9.206 1.00 17.53 . 1 108 15 ATOM C CD GLN A 15 . -17.524 11.056 10.515 1.00 28.21 . 1 109 15 ATOM O OE1 GLN A 15 . -16.865 10.027 10.598 1.00 20.14 . 1 110 15 ATOM N NE2 GLN A 15 . -17.994 11.650 11.624 1.00 30.25 . 1 111 16 ATOM N N LEU A 16 . -15.352 11.525 5.325 1.00 12.99 . 1 112 16 ATOM C CA LEU A 16 . -14.185 11.826 4.470 1.00 11.19 . 1 113 16 ATOM C C LEU A 16 . -14.605 12.634 3.249 1.00 15.54 . 1 114 16 ATOM O O LEU A 16 . -13.767 13.398 2.745 1.00 16.01 . 1 115 16 ATOM C CB LEU A 16 . -13.588 10.521 4.060 1.00 12.67 . 1 116 16 ATOM C CG LEU A 16 . -12.954 9.717 5.182 1.00 13.07 . 1 117 16 ATOM C CD1 LEU A 16 . -12.115 8.571 4.602 1.00 16.61 . 1 118 16 ATOM C CD2 LEU A 16 . -12.041 10.559 6.028 1.00 16.50 . 1 119 17 ATOM N N GLU A 17 . -15.779 12.420 2.759 1.00 17.50 . 1 120 17 ATOM C CA GLU A 17 . -16.223 13.179 1.589 1.00 17.72 . 1 121 17 ATOM C C GLU A 17 . -16.171 14.693 1.811 1.00 19.21 . 1 122 17 ATOM O O GLU A 17 . -16.118 15.466 0.803 1.00 18.48 . 1 123 17 ATOM C CB GLU A 17 . -17.645 12.862 1.215 1.00 17.38 . 1 124 17 ATOM C CG GLU A 17 . -17.885 11.629 0.360 1.00 27.97 . 1 125 17 ATOM C CD GLU A 17 . -19.225 11.667 -0.391 1.00 26.70 . 1 126 17 ATOM O OE1 GLU A 17 . -20.201 11.466 0.276 1.00 29.93 . 1 127 17 ATOM O OE2 GLU A 17 . -19.127 11.873 -1.643 1.00 34.66 . 1 128 18 ATOM N N ASN A 18 . -16.094 15.074 3.104 1.00 15.10 . 1 129 18 ATOM C CA ASN A 18 . -16.029 16.534 3.332 1.00 18.85 . 1 130 18 ATOM C C ASN A 18 . -14.703 17.131 2.954 1.00 18.46 . 1 131 18 ATOM O O ASN A 18 . -14.545 18.377 2.834 1.00 19.68 . 1 132 18 ATOM C CB ASN A 18 . -16.489 16.934 4.738 1.00 20.66 . 1 133 18 ATOM C CG ASN A 18 . -17.868 16.338 5.142 1.00 29.79 . 1 134 18 ATOM O OD1 ASN A 18 . -18.813 16.053 4.382 1.00 34.48 . 1 135 18 ATOM N ND2 ASN A 18 . -17.991 16.168 6.452 1.00 36.00 . 1 136 19 ATOM N N TYR A 19 . -13.697 16.327 2.738 1.00 15.68 . 1 137 19 ATOM C CA TYR A 19 . -12.358 16.724 2.380 1.00 14.19 . 1 138 19 ATOM C C TYR A 19 . -12.154 16.695 0.899 1.00 13.20 . 1 139 19 ATOM O O TYR A 19 . -11.010 17.038 0.480 1.00 16.12 . 1 140 19 ATOM C CB TYR A 19 . -11.364 15.840 3.178 1.00 14.35 . 1 141 19 ATOM C CG TYR A 19 . -11.586 16.223 4.634 1.00 21.24 . 1 142 19 ATOM C CD1 TYR A 19 . -10.853 17.300 5.129 1.00 26.61 . 1 143 19 ATOM C CD2 TYR A 19 . -12.562 15.703 5.445 1.00 19.21 . 1 144 19 ATOM C CE1 TYR A 19 . -11.084 17.801 6.393 1.00 27.80 . 1 145 19 ATOM C CE2 TYR A 19 . -12.833 16.207 6.714 1.00 23.98 . 1 146 19 ATOM C CZ TYR A 19 . -12.081 17.267 7.187 1.00 34.08 . 1 147 19 ATOM O OH TYR A 19 . -12.227 17.849 8.400 1.00 37.96 . 1 148 20 ATOM N N CYS A 20 . -13.057 16.313 0.077 1.00 13.05 . 1 149 20 ATOM C CA CYS A 20 . -12.838 16.309 -1.389 1.00 18.69 . 1 150 20 ATOM C C CYS A 20 . -12.984 17.799 -1.802 1.00 19.09 . 1 151 20 ATOM O O CYS A 20 . -13.588 18.579 -1.084 1.00 19.31 . 1 152 20 ATOM C CB CYS A 20 . -13.850 15.490 -2.157 1.00 15.99 . 1 153 20 ATOM S SG CYS A 20 . -13.923 13.761 -1.584 1.00 12.90 . 1 154 21 ATOM N N ASN A 21 . -12.380 18.063 -2.909 1.00 17.63 . 1 155 21 ATOM C CA ASN A 21 . -12.404 19.399 -3.608 1.00 25.23 . 1 156 21 ATOM C C ASN A 21 . -13.642 19.696 -4.447 1.00 34.82 . 1 157 21 ATOM O O ASN A 21 . -14.146 18.703 -4.956 1.00 31.24 . 1 158 21 ATOM C CB ASN A 21 . -11.228 19.392 -4.521 1.00 19.06 . 1 159 21 ATOM C CG ASN A 21 . -10.020 20.283 -4.456 1.00 40.71 . 1 160 21 ATOM O OD1 ASN A 21 . -10.067 21.380 -5.083 1.00 68.22 . 1 161 21 ATOM N ND2 ASN A 21 . -9.004 19.667 -3.808 1.00 39.69 . 1 162 21 ATOM O OXT ASN A 21 . -13.881 20.890 -4.604 1.00 41.83 . 1 163 22 ATOM N N PHE B 1 . -21.768 1.132 3.577 1.00 25.87 . 2 165 22 ATOM C CA PHE B 1 . -20.374 1.368 4.053 1.00 24.30 . 2 166 22 ATOM C C PHE B 1 . -20.341 1.145 5.585 1.00 39.74 . 2 167 22 ATOM O O PHE B 1 . -21.423 1.141 6.173 1.00 38.10 . 2 168 22 ATOM C CB PHE B 1 . -19.806 2.718 3.624 1.00 22.51 . 2 169 22 ATOM C CG PHE B 1 . -19.924 2.916 2.131 1.00 16.52 . 2 170 22 ATOM C CD1 PHE B 1 . -20.067 4.204 1.618 1.00 35.58 . 2 171 22 ATOM C CD2 PHE B 1 . -19.709 1.873 1.262 1.00 20.86 . 2 172 22 ATOM C CE1 PHE B 1 . -20.093 4.444 0.243 1.00 52.66 . 2 173 22 ATOM C CE2 PHE B 1 . -19.824 2.067 -0.123 1.00 51.46 . 2 174 22 ATOM C CZ PHE B 1 . -20.011 3.332 -0.631 1.00 42.63 . 2 175 23 ATOM N N VAL B 2 . -19.104 0.899 6.027 1.00 21.12 . 2 176 23 ATOM C CA VAL B 2 . -18.754 0.598 7.406 1.00 36.74 . 2 177 23 ATOM C C VAL B 2 . -17.780 1.656 7.965 1.00 23.52 . 2 178 23 ATOM O O VAL B 2 . -17.104 2.328 7.197 1.00 19.56 . 2 179 23 ATOM C CB VAL B 2 . -18.048 -0.765 7.638 1.00 30.58 . 2 180 23 ATOM C CG1 VAL B 2 . -18.993 -1.953 7.609 1.00 25.73 . 2 181 23 ATOM C CG2 VAL B 2 . -16.776 -0.916 6.799 1.00 22.31 . 2 182 24 ATOM N N ASN B 3 . -17.741 1.753 9.278 1.00 13.38 . 2 183 24 ATOM C CA ASN B 3 . -16.872 2.691 9.950 1.00 13.94 . 2 184 24 ATOM C C ASN B 3 . -15.457 2.100 9.881 1.00 15.03 . 2 185 24 ATOM O O ASN B 3 . -15.312 0.857 9.926 1.00 24.85 . 2 186 24 ATOM C CB ASN B 3 . -17.272 3.010 11.382 1.00 25.01 . 2 187 24 ATOM C CG ASN B 3 . -18.513 3.844 11.511 1.00 49.04 . 2 188 24 ATOM O OD1 ASN B 3 . -18.658 4.774 10.724 1.00 34.50 . 2 189 24 ATOM N ND2 ASN B 3 . -19.333 3.415 12.473 1.00 35.00 . 2 190 25 ATOM N N GLN B 4 . -14.509 3.031 9.767 1.00 12.52 2 2 191 25 ATOM C CA GLN B 4 . -13.137 2.542 9.571 1.00 22.69 2 2 192 25 ATOM C C GLN B 4 . -12.213 3.224 10.580 1.00 13.29 2 2 193 25 ATOM O O GLN B 4 . -12.347 4.333 11.118 1.00 20.53 2 2 194 25 ATOM C CB GLN B 4 . -12.666 2.760 8.116 1.00 39.18 2 2 195 25 ATOM C CG GLN B 4 A -13.007 1.731 7.035 0.60 11.45 2 2 196 25 ATOM C CG GLN B 4 B -12.978 1.763 6.996 0.40 37.30 2 2 197 25 ATOM C CD GLN B 4 A -12.270 0.520 6.830 0.60 12.42 2 2 198 25 ATOM C CD GLN B 4 B -14.070 2.781 6.746 0.40 32.97 2 2 199 25 ATOM O OE1 GLN B 4 A -12.812 -0.612 6.494 0.60 17.67 2 2 200 25 ATOM O OE1 GLN B 4 B -14.059 3.957 7.112 0.40 40.00 2 2 201 25 ATOM N NE2 GLN B 4 A -10.898 0.624 6.949 0.60 28.94 2 2 202 25 ATOM N NE2 GLN B 4 B -15.108 2.179 6.165 0.40 35.67 2 2 203 26 ATOM N N HIS B 5 . -11.158 2.442 10.837 1.00 13.02 1 2 204 26 ATOM C CA HIS B 5 . -10.083 3.000 11.779 1.00 17.05 1 2 205 26 ATOM C C HIS B 5 . -8.855 3.149 10.899 1.00 10.95 1 2 206 26 ATOM O O HIS B 5 . -8.284 2.166 10.380 1.00 17.14 1 2 207 26 ATOM C CB HIS B 5 . -9.982 1.956 12.877 1.00 22.24 1 2 208 26 ATOM C CG HIS B 5 . -8.934 2.400 13.860 1.00 25.74 1 2 209 26 ATOM N ND1 HIS B 5 . -8.072 1.535 14.436 1.00 35.32 1 2 210 26 ATOM C CD2 HIS B 5 . -8.637 3.596 14.329 1.00 28.02 1 2 211 26 ATOM C CE1 HIS B 5 . -7.275 2.240 15.211 1.00 28.73 1 2 212 26 ATOM N NE2 HIS B 5 . -7.571 3.509 15.150 1.00 30.21 1 2 213 27 ATOM N N LEU B 6 . -8.529 4.400 10.604 1.00 11.30 . 2 214 27 ATOM C CA LEU B 6 . -7.468 4.709 9.611 1.00 11.13 . 2 215 27 ATOM C C LEU B 6 . -6.399 5.604 10.158 1.00 11.03 . 2 216 27 ATOM O O LEU B 6 . -6.695 6.779 10.484 1.00 13.66 . 2 217 27 ATOM C CB LEU B 6 . -8.231 5.398 8.411 1.00 14.13 . 2 218 27 ATOM C CG LEU B 6 . -9.251 4.634 7.563 1.00 13.39 . 2 219 27 ATOM C CD1 LEU B 6 . -10.017 5.598 6.671 1.00 14.70 . 2 220 27 ATOM C CD2 LEU B 6 . -8.620 3.517 6.767 1.00 18.25 . 2 221 28 ATOM N N CYS B 7 . -5.180 5.069 10.115 1.00 10.06 . 2 222 28 ATOM C CA CYS B 7 . -4.058 5.835 10.569 1.00 10.70 . 2 223 28 ATOM C C CYS B 7 . -3.033 5.982 9.484 1.00 13.26 . 2 224 28 ATOM O O CYS B 7 . -2.955 5.198 8.573 1.00 19.10 . 2 225 28 ATOM C CB CYS B 7 . -3.434 5.105 11.762 1.00 15.88 . 2 226 28 ATOM S SG CYS B 7 . -4.523 5.099 13.246 1.00 16.40 . 2 227 29 ATOM N N GLY B 8 . -2.181 6.993 9.540 1.00 12.37 . 2 228 29 ATOM C CA GLY B 8 . -1.070 7.261 8.632 1.00 12.72 . 2 229 29 ATOM C C GLY B 8 . -1.465 7.317 7.204 1.00 13.24 . 2 230 29 ATOM O O GLY B 8 . -2.470 7.884 6.744 1.00 11.92 . 2 231 30 ATOM N N SER B 9 . -0.609 6.582 6.429 1.00 11.74 . 2 232 30 ATOM C CA SER B 9 . -0.863 6.544 4.980 1.00 15.89 . 2 233 30 ATOM C C SER B 9 . -2.183 5.870 4.578 1.00 9.73 . 2 234 30 ATOM O O SER B 9 . -2.649 6.111 3.528 1.00 10.43 . 2 235 30 ATOM C CB SER B 9 . 0.309 5.921 4.206 1.00 17.74 . 2 236 30 ATOM O OG SER B 9 . 0.534 4.626 4.735 1.00 17.37 . 2 237 31 ATOM N N HIS B 10 . -2.721 5.100 5.451 1.00 10.19 . 2 238 31 ATOM C CA HIS B 10 . -3.940 4.379 5.188 1.00 7.66 . 2 239 31 ATOM C C HIS B 10 . -5.081 5.431 5.075 1.00 10.17 . 2 240 31 ATOM O O HIS B 10 . -6.021 5.163 4.291 1.00 10.92 . 2 241 31 ATOM C CB HIS B 10 . -4.234 3.316 6.228 1.00 9.55 . 2 242 31 ATOM C CG HIS B 10 . -3.192 2.269 6.364 1.00 9.55 . 2 243 31 ATOM N ND1 HIS B 10 . -3.043 1.310 5.423 1.00 15.86 . 2 244 31 ATOM C CD2 HIS B 10 . -2.289 1.991 7.311 1.00 8.47 . 2 245 31 ATOM C CE1 HIS B 10 . -2.078 0.573 5.774 1.00 10.65 . 2 246 31 ATOM N NE2 HIS B 10 . -1.589 0.939 6.878 1.00 9.41 . 2 247 32 ATOM N N LEU B 11 . -5.016 6.497 5.810 1.00 8.93 . 2 248 32 ATOM C CA LEU B 11 . -6.071 7.518 5.617 1.00 9.64 . 2 249 32 ATOM C C LEU B 11 . -5.967 8.182 4.279 1.00 7.89 . 2 250 32 ATOM O O LEU B 11 . -6.969 8.462 3.666 1.00 9.74 . 2 251 32 ATOM C CB LEU B 11 . -5.860 8.541 6.740 1.00 6.93 . 2 252 32 ATOM C CG LEU B 11 . -6.949 9.607 6.783 1.00 14.50 . 2 253 32 ATOM C CD1 LEU B 11 . -8.376 9.229 6.627 1.00 18.34 . 2 254 32 ATOM C CD2 LEU B 11 . -6.742 10.309 8.115 1.00 20.70 . 2 255 33 ATOM N N VAL B 12 . -4.751 8.449 3.799 1.00 10.12 2 2 256 33 ATOM C CA VAL B 12 . -4.579 9.057 2.495 1.00 8.05 2 2 257 33 ATOM C C VAL B 12 . -5.050 8.131 1.372 1.00 8.14 2 2 258 33 ATOM O O VAL B 12 . -5.595 8.653 0.398 1.00 11.63 2 2 259 33 ATOM C CB VAL B 12 . -3.153 9.538 2.230 1.00 11.54 2 2 260 33 ATOM C CG1 VAL B 12 . -2.809 10.670 3.148 1.00 17.75 2 2 261 33 ATOM C CG2 VAL B 12 A -2.822 9.786 0.799 0.50 4.68 2 2 262 33 ATOM C CG2 VAL B 12 B -1.963 8.655 2.123 0.50 10.87 2 2 263 34 ATOM N N GLU B 13 . -4.906 6.880 1.502 1.00 6.12 . 2 264 34 ATOM C CA GLU B 13 . -5.432 5.946 0.542 1.00 8.88 . 2 265 34 ATOM C C GLU B 13 . -6.966 6.014 0.472 1.00 12.22 . 2 266 34 ATOM O O GLU B 13 . -7.578 6.035 -0.614 1.00 11.15 . 2 267 34 ATOM C CB GLU B 13 . -4.996 4.506 0.854 1.00 12.65 . 2 268 34 ATOM C CG GLU B 13 . -3.497 4.444 0.582 1.00 15.60 . 2 269 34 ATOM C CD GLU B 13 . -3.246 3.857 -0.794 1.00 53.85 . 2 270 34 ATOM O OE1 GLU B 13 . -4.238 3.643 -1.500 1.00 33.68 . 2 271 34 ATOM O OE2 GLU B 13 . -2.114 3.611 -1.126 1.00 47.24 . 2 272 35 ATOM N N ALA B 14 . -7.659 6.004 1.637 1.00 7.15 . 2 273 35 ATOM C CA ALA B 14 . -9.061 6.164 1.719 1.00 7.29 . 2 274 35 ATOM C C ALA B 14 . -9.563 7.482 1.051 1.00 6.80 . 2 275 35 ATOM O O ALA B 14 . -10.595 7.468 0.346 1.00 11.10 . 2 276 35 ATOM C CB ALA B 14 . -9.604 6.039 3.106 1.00 12.06 . 2 277 36 ATOM N N LEU B 15 . -8.876 8.580 1.321 1.00 6.72 . 2 278 36 ATOM C CA LEU B 15 . -9.224 9.854 0.717 1.00 13.51 . 2 279 36 ATOM C C LEU B 15 . -9.111 9.815 -0.829 1.00 14.62 . 2 280 36 ATOM O O LEU B 15 . -9.956 10.390 -1.496 1.00 12.32 . 2 281 36 ATOM C CB LEU B 15 . -8.317 10.981 1.327 1.00 9.71 . 2 282 36 ATOM C CG LEU B 15 . -8.755 11.581 2.649 1.00 8.92 . 2 283 36 ATOM C CD1 LEU B 15 . -7.682 12.475 3.236 1.00 14.49 . 2 284 36 ATOM C CD2 LEU B 15 . -10.096 12.235 2.460 1.00 12.03 . 2 285 37 ATOM N N TYR B 16 . -8.050 9.147 -1.297 1.00 8.65 . 2 286 37 ATOM C CA TYR B 16 . -7.838 8.961 -2.686 1.00 8.75 . 2 287 37 ATOM C C TYR B 16 . -8.999 8.175 -3.284 1.00 11.14 . 2 288 37 ATOM O O TYR B 16 . -9.508 8.504 -4.371 1.00 14.34 . 2 289 37 ATOM C CB TYR B 16 . -6.494 8.247 -3.047 1.00 7.72 . 2 290 37 ATOM C CG TYR B 16 . -6.271 8.027 -4.522 1.00 10.81 . 2 291 37 ATOM C CD1 TYR B 16 . -6.450 6.784 -5.047 1.00 17.09 . 2 292 37 ATOM C CD2 TYR B 16 . -6.009 9.104 -5.338 1.00 12.64 . 2 293 37 ATOM C CE1 TYR B 16 . -6.354 6.581 -6.467 1.00 17.76 . 2 294 37 ATOM C CE2 TYR B 16 . -5.898 8.958 -6.741 1.00 13.94 . 2 295 37 ATOM C CZ TYR B 16 . -6.110 7.692 -7.259 1.00 17.34 . 2 296 37 ATOM O OH TYR B 16 . -5.925 7.520 -8.594 1.00 25.34 . 2 297 38 ATOM N N LEU B 17 . -9.428 7.109 -2.664 1.00 8.68 . 2 298 38 ATOM C CA LEU B 17 . -10.566 6.290 -3.167 1.00 8.83 . 2 299 38 ATOM C C LEU B 17 . -11.861 7.087 -3.142 1.00 10.95 . 2 300 38 ATOM O O LEU B 17 . -12.650 7.046 -4.073 1.00 15.67 . 2 301 38 ATOM C CB LEU B 17 . -10.665 5.052 -2.327 1.00 10.82 . 2 302 38 ATOM C CG LEU B 17 . -9.594 4.104 -2.924 1.00 28.76 . 2 303 38 ATOM C CD1 LEU B 17 . -9.136 3.067 -1.933 1.00 30.52 . 2 304 38 ATOM C CD2 LEU B 17 . -10.280 3.540 -4.157 1.00 34.91 . 2 305 39 ATOM N N VAL B 18 . -12.123 7.786 -2.036 1.00 8.85 . 2 306 39 ATOM C CA VAL B 18 . -13.351 8.545 -1.933 1.00 8.77 . 2 307 39 ATOM C C VAL B 18 . -13.433 9.713 -2.873 1.00 9.77 . 2 308 39 ATOM O O VAL B 18 . -14.472 9.937 -3.457 1.00 16.86 . 2 309 39 ATOM C CB VAL B 18 . -13.604 8.974 -0.463 1.00 14.39 . 2 310 39 ATOM C CG1 VAL B 18 . -14.784 9.899 -0.282 1.00 11.72 . 2 311 39 ATOM C CG2 VAL B 18 . -13.862 7.763 0.393 1.00 12.58 . 2 312 40 ATOM N N CYS B 19 . -12.422 10.518 -2.958 1.00 9.03 . 2 313 40 ATOM C CA CYS B 19 . -12.433 11.758 -3.756 1.00 8.88 . 2 314 40 ATOM C C CYS B 19 . -11.994 11.555 -5.212 1.00 14.69 . 2 315 40 ATOM O O CYS B 19 . -12.410 12.303 -6.126 1.00 16.46 . 2 316 40 ATOM C CB CYS B 19 . -11.558 12.719 -3.005 1.00 11.19 . 2 317 40 ATOM S SG CYS B 19 . -12.040 13.127 -1.344 1.00 10.10 . 2 318 41 ATOM N N GLY B 20 . -11.149 10.609 -5.463 1.00 17.12 . 2 319 41 ATOM C CA GLY B 20 . -10.685 10.359 -6.851 1.00 21.59 . 2 320 41 ATOM C C GLY B 20 . -10.275 11.650 -7.524 1.00 21.38 . 2 321 41 ATOM O O GLY B 20 . -9.494 12.483 -7.053 1.00 20.41 . 2 322 42 ATOM N N GLU B 21 . -10.784 11.844 -8.710 1.00 29.76 2 2 323 42 ATOM C CA GLU B 21 . -10.398 13.043 -9.501 1.00 24.44 2 2 324 42 ATOM C C GLU B 21 . -10.898 14.356 -9.065 1.00 19.21 2 2 325 42 ATOM O O GLU B 21 . -10.430 15.331 -9.665 1.00 19.00 2 2 326 42 ATOM C CB GLU B 21 . -10.776 12.724 -10.968 1.00 28.66 2 2 327 42 ATOM C CG GLU B 21 A -12.310 12.519 -11.045 0.50 56.11 2 2 328 42 ATOM C CG GLU B 21 B -9.804 13.415 -11.966 0.50 75.35 2 2 329 42 ATOM C CD GLU B 21 A -12.707 11.349 -11.901 0.50 62.47 2 2 330 42 ATOM C CD GLU B 21 B -9.689 13.292 -13.466 0.50 52.68 2 2 331 42 ATOM O OE1 GLU B 21 A -12.515 10.193 -11.564 0.50 48.34 2 2 332 42 ATOM O OE1 GLU B 21 B -10.540 12.768 -14.159 0.50 50.28 2 2 333 42 ATOM O OE2 GLU B 21 A -13.225 11.772 -12.958 0.50 49.92 2 2 334 42 ATOM O OE2 GLU B 21 B -8.505 13.537 -13.781 0.50 27.33 2 2 335 43 ATOM N N ARG B 22 . -11.703 14.491 -8.034 1.00 15.49 2 2 336 43 ATOM C CA ARG B 22 . -12.089 15.732 -7.456 1.00 16.44 2 2 337 43 ATOM C C ARG B 22 . -10.797 16.222 -6.745 1.00 17.70 2 2 338 43 ATOM O O ARG B 22 . -10.636 17.458 -6.608 1.00 21.36 2 2 339 43 ATOM C CB ARG B 22 . -13.234 15.678 -6.464 1.00 21.99 2 2 340 43 ATOM C CG ARG B 22 . -14.645 15.427 -7.037 1.00 57.89 2 2 341 43 ATOM C CD ARG B 22 . -15.675 15.167 -5.960 1.00 31.23 2 2 342 43 ATOM N NE ARG B 22 A -15.739 16.404 -5.124 0.50 16.46 2 2 343 43 ATOM N NE ARG B 22 B -15.629 13.808 -5.271 0.50 17.69 2 2 344 43 ATOM C CZ ARG B 22 A -16.608 16.581 -4.143 0.50 39.57 2 2 345 43 ATOM C CZ ARG B 22 B -16.379 13.225 -4.283 0.50 33.09 2 2 346 43 ATOM N NH1 ARG B 22 A -16.743 17.672 -3.416 0.50 20.14 2 2 347 43 ATOM N NH1 ARG B 22 B -16.987 14.046 -3.392 0.50 51.50 2 2 348 43 ATOM N NH2 ARG B 22 A -17.405 15.551 -3.871 0.50 35.40 2 2 349 43 ATOM N NH2 ARG B 22 B -16.705 11.943 -4.184 0.50 19.59 2 2 350 44 ATOM N N GLY B 23 . -10.007 15.246 -6.287 1.00 19.18 . 2 351 44 ATOM C CA GLY B 23 . -8.844 15.673 -5.491 1.00 11.89 . 2 352 44 ATOM C C GLY B 23 . -9.339 15.932 -4.075 1.00 12.83 . 2 353 44 ATOM O O GLY B 23 . -10.524 15.922 -3.626 1.00 14.47 . 2 354 45 ATOM N N PHE B 24 . -8.343 16.165 -3.187 1.00 12.54 . 2 355 45 ATOM C CA PHE B 24 . -8.584 16.432 -1.765 1.00 10.08 . 2 356 45 ATOM C C PHE B 24 . -7.488 17.220 -1.123 1.00 10.77 . 2 357 45 ATOM O O PHE B 24 . -6.411 17.409 -1.657 1.00 10.93 . 2 358 45 ATOM C CB PHE B 24 . -8.754 15.111 -1.032 1.00 3.80 . 2 359 45 ATOM C CG PHE B 24 . -7.638 14.114 -1.034 1.00 5.98 . 2 360 45 ATOM C CD1 PHE B 24 . -7.488 13.202 -2.069 1.00 5.61 . 2 361 45 ATOM C CD2 PHE B 24 . -6.667 14.205 -0.036 1.00 8.93 . 2 362 45 ATOM C CE1 PHE B 24 . -6.375 12.338 -2.106 1.00 14.64 . 2 363 45 ATOM C CE2 PHE B 24 . -5.573 13.387 0.027 1.00 11.74 . 2 364 45 ATOM C CZ PHE B 24 . -5.457 12.470 -1.008 1.00 9.78 . 2 365 46 ATOM N N PHE B 25 . -7.717 17.612 0.116 1.00 14.20 1 2 366 46 ATOM C CA PHE B 25 . -6.813 18.302 1.052 1.00 12.03 1 2 367 46 ATOM C C PHE B 25 . -6.569 17.356 2.221 1.00 12.69 1 2 368 46 ATOM O O PHE B 25 . -7.485 16.788 2.757 1.00 15.22 1 2 369 46 ATOM C CB PHE B 25 . -7.387 19.633 1.684 1.00 17.25 1 2 370 46 ATOM C CG PHE B 25 . -7.105 20.689 0.637 1.00 30.38 1 2 371 46 ATOM C CD1 PHE B 25 . -7.842 20.802 -0.543 1.00 61.20 1 2 372 46 ATOM C CD2 PHE B 25 . -6.003 21.541 0.896 1.00 56.90 1 2 373 46 ATOM C CE1 PHE B 25 . -7.445 21.790 -1.461 1.00 29.52 1 2 374 46 ATOM C CE2 PHE B 25 . -5.648 22.564 -0.027 1.00 40.31 1 2 375 46 ATOM C CZ PHE B 25 . -6.382 22.681 -1.235 1.00 30.38 1 2 376 47 ATOM N N TYR B 26 . -5.345 17.202 2.583 1.00 11.25 . 2 377 47 ATOM C CA TYR B 26 . -4.996 16.333 3.717 1.00 10.42 . 2 378 47 ATOM C C TYR B 26 . -4.445 17.350 4.714 1.00 15.08 . 2 379 47 ATOM O O TYR B 26 . -3.350 17.906 4.518 1.00 14.52 . 2 380 47 ATOM C CB TYR B 26 . -3.949 15.288 3.319 1.00 9.51 . 2 381 47 ATOM C CG TYR B 26 . -3.404 14.530 4.474 1.00 12.61 . 2 382 47 ATOM C CD1 TYR B 26 . -4.243 13.688 5.178 1.00 20.50 . 2 383 47 ATOM C CD2 TYR B 26 . -2.105 14.676 4.857 1.00 13.88 . 2 384 47 ATOM C CE1 TYR B 26 . -3.652 12.967 6.246 1.00 16.38 . 2 385 47 ATOM C CE2 TYR B 26 . -1.577 14.010 5.941 1.00 10.97 . 2 386 47 ATOM C CZ TYR B 26 . -2.347 13.149 6.642 1.00 11.71 . 2 387 47 ATOM O OH TYR B 26 . -1.853 12.447 7.734 1.00 16.39 . 2 388 48 ATOM N N THR B 27 . -5.287 17.537 5.752 1.00 15.47 . 2 389 48 ATOM C CA THR B 27 . -4.902 18.555 6.772 1.00 20.05 . 2 390 48 ATOM C C THR B 27 . -4.834 18.053 8.250 1.00 15.09 . 2 391 48 ATOM O O THR B 27 . -5.825 18.282 8.943 1.00 22.56 . 2 392 48 ATOM C CB THR B 27 . -5.856 19.825 6.753 1.00 26.34 . 2 393 48 ATOM O OG1 THR B 27 A -7.228 19.328 6.558 0.50 39.91 . 2 394 48 ATOM O OG1 THR B 27 B -5.691 20.478 5.511 0.50 29.43 . 2 395 48 ATOM C CG2 THR B 27 A -5.505 20.781 5.606 0.50 34.53 . 2 396 48 ATOM C CG2 THR B 27 B -5.413 20.850 7.858 0.50 34.13 . 2 397 49 ATOM N N PRO B 28 . -3.702 17.548 8.603 1.00 18.26 . 2 398 49 ATOM C CA PRO B 28 . -3.494 17.055 9.954 1.00 21.56 . 2 399 49 ATOM C C PRO B 28 . -3.306 18.220 10.892 1.00 22.68 . 2 400 49 ATOM O O PRO B 28 . -3.072 19.330 10.484 1.00 21.93 . 2 401 49 ATOM C CB PRO B 28 . -2.249 16.209 9.808 1.00 21.60 . 2 402 49 ATOM C CG PRO B 28 . -1.544 16.617 8.595 1.00 21.39 . 2 403 49 ATOM C CD PRO B 28 . -2.526 17.320 7.778 1.00 14.32 . 2 404 50 ATOM N N LYS B 29 . -3.452 17.975 12.175 1.00 26.27 . 2 405 50 ATOM C CA LYS B 29 . -3.227 18.941 13.307 1.00 23.17 . 2 406 50 ATOM C C LYS B 29 . -1.707 18.995 13.459 1.00 52.81 . 2 407 50 ATOM O O LYS B 29 . -1.026 17.919 13.406 1.00 39.37 . 2 408 50 ATOM C CB LYS B 29 . -3.764 18.417 14.615 1.00 22.26 . 2 409 50 ATOM C CG LYS B 29 . -3.990 19.385 15.801 1.00 48.01 . 2 410 50 ATOM C CD LYS B 29 . -5.153 18.811 16.622 1.00 37.36 . 2 411 50 ATOM C CE LYS B 29 . -5.067 18.493 18.087 1.00 53.09 . 2 412 50 ATOM N NZ LYS B 29 . -4.208 19.418 18.841 1.00 61.16 . 2 413 51 ATOM N N ALA B 30 . -1.166 20.052 13.779 1.00 53.30 3 2 414 51 ATOM C CA ALA B 30 . 0.148 20.539 13.902 1.00 45.30 3 2 415 51 ATOM C C ALA B 30 . 0.991 20.467 15.167 1.00 50.30 3 2 416 51 ATOM O O ALA B 30 . 0.427 20.710 16.268 1.00 62.63 3 2 417 51 ATOM C CB ALA B 30 . 0.033 22.113 13.690 1.00 53.30 3 2 418 51 ATOM O OXT ALA B 30 . 2.226 20.205 15.000 1.00 76.30 3 2 419 1 ATOM N N GLY C 1 . -0.643 19.956 -14.073 1.00 26.16 1 1 421 1 ATOM C CA GLY C 1 . -0.389 20.033 -12.615 1.00 30.96 1 1 422 1 ATOM C C GLY C 1 . 0.447 18.825 -12.180 1.00 33.76 1 1 423 1 ATOM O O GLY C 1 . 1.216 18.311 -13.006 1.00 21.35 1 1 424 2 ATOM N N ILE C 2 . 0.244 18.434 -10.942 1.00 23.96 1 1 425 2 ATOM C CA ILE C 2 . 1.003 17.290 -10.393 1.00 15.36 1 1 426 2 ATOM C C ILE C 2 . 0.946 16.025 -11.185 1.00 13.59 1 1 427 2 ATOM O O ILE C 2 . 1.971 15.359 -11.278 1.00 17.19 1 1 428 2 ATOM C CB ILE C 2 . 0.491 17.013 -8.931 1.00 16.47 1 1 429 2 ATOM C CG1 ILE C 2 . 1.539 16.143 -8.164 1.00 15.91 1 1 430 2 ATOM C CG2 ILE C 2 . -0.969 16.533 -8.863 1.00 17.06 1 1 431 2 ATOM C CD1 ILE C 2 . 1.081 15.828 -6.720 1.00 19.56 1 1 432 3 ATOM N N VAL C 3 . -0.179 15.655 -11.786 1.00 13.55 1 1 433 3 ATOM C CA VAL C 3 . -0.278 14.455 -12.591 1.00 17.58 1 1 434 3 ATOM C C VAL C 3 . 0.590 14.454 -13.881 1.00 21.18 1 1 435 3 ATOM O O VAL C 3 . 1.245 13.451 -14.197 1.00 19.26 1 1 436 3 ATOM C CB VAL C 3 . -1.709 14.136 -12.915 1.00 26.49 1 1 437 3 ATOM C CG1 VAL C 3 . -1.808 12.868 -13.745 1.00 30.71 1 1 438 3 ATOM C CG2 VAL C 3 . -2.567 13.989 -11.662 1.00 16.85 1 1 439 4 ATOM N N GLU C 4 . 0.621 15.590 -14.497 1.00 24.23 1 1 440 4 ATOM C CA GLU C 4 . 1.481 15.743 -15.686 1.00 23.06 1 1 441 4 ATOM C C GLU C 4 . 2.966 15.744 -15.343 1.00 19.78 1 1 442 4 ATOM O O GLU C 4 . 3.805 15.198 -16.061 1.00 29.30 1 1 443 4 ATOM C CB GLU C 4 . 1.063 17.059 -16.361 1.00 24.43 1 1 444 4 ATOM C CG GLU C 4 . -0.349 16.900 -16.964 1.00 19.87 1 1 445 4 ATOM C CD GLU C 4 . -1.541 17.024 -16.030 1.00 27.93 1 1 446 4 ATOM O OE1 GLU C 4 . -2.429 16.169 -16.211 1.00 37.08 1 1 447 4 ATOM O OE2 GLU C 4 . -1.527 17.967 -15.181 1.00 27.92 1 1 448 5 ATOM N N GLN C 5 . 3.289 16.386 -14.236 1.00 17.90 1 1 449 5 ATOM C CA GLN C 5 . 4.695 16.445 -13.800 1.00 17.90 1 1 450 5 ATOM C C GLN C 5 . 5.206 15.104 -13.307 1.00 23.62 1 1 451 5 ATOM O O GLN C 5 . 6.331 14.684 -13.578 1.00 26.25 1 1 452 5 ATOM C CB GLN C 5 . 4.820 17.553 -12.780 1.00 22.64 1 1 453 5 ATOM C CG GLN C 5 . 4.373 18.969 -13.199 1.00 32.56 1 1 454 5 ATOM C CD GLN C 5 . 5.405 19.755 -12.404 1.00 59.85 1 1 455 5 ATOM O OE1 GLN C 5 . 6.478 19.979 -12.947 1.00 50.22 1 1 456 5 ATOM N NE2 GLN C 5 . 4.976 19.940 -11.148 1.00 56.46 1 1 457 6 ATOM N N CYS C 6 . 4.386 14.408 -12.514 1.00 20.45 . 1 458 6 ATOM C CA CYS C 6 . 4.949 13.166 -11.921 1.00 20.95 . 1 459 6 ATOM C C CYS C 6 . 4.472 11.875 -12.436 1.00 18.67 . 1 460 6 ATOM O O CYS C 6 . 5.127 10.851 -12.293 1.00 17.98 . 1 461 6 ATOM C CB CYS C 6 . 4.732 13.264 -10.354 1.00 16.76 . 1 462 6 ATOM S SG CYS C 6 . 5.416 14.719 -9.509 1.00 20.00 . 1 463 7 ATOM N N CYS C 7 . 3.347 11.802 -13.063 1.00 15.93 . 1 464 7 ATOM C CA CYS C 7 . 2.858 10.515 -13.612 1.00 10.31 . 1 465 7 ATOM C C CYS C 7 . 3.090 10.422 -15.112 1.00 27.34 . 1 466 7 ATOM O O CYS C 7 . 3.601 9.455 -15.603 1.00 24.77 . 1 467 7 ATOM C CB CYS C 7 . 1.348 10.332 -13.329 1.00 17.60 . 1 468 7 ATOM S SG CYS C 7 . 0.602 8.899 -13.976 1.00 19.30 . 1 469 8 ATOM N N THR C 8 . 2.691 11.395 -15.898 1.00 22.31 . 1 470 8 ATOM C CA THR C 8 . 2.912 11.356 -17.382 1.00 20.22 . 1 471 8 ATOM C C THR C 8 . 4.408 11.508 -17.641 1.00 29.24 . 1 472 8 ATOM O O THR C 8 . 5.051 10.716 -18.357 1.00 25.27 . 1 473 8 ATOM C CB THR C 8 . 1.993 12.487 -17.997 1.00 28.76 . 1 474 8 ATOM O OG1 THR C 8 . 0.590 12.071 -17.868 1.00 41.93 . 1 475 8 ATOM C CG2 THR C 8 . 2.536 12.795 -19.370 1.00 39.10 . 1 476 9 ATOM N N SER C 9 . 4.957 12.549 -16.969 1.00 23.04 . 1 477 9 ATOM C CA SER C 9 . 6.438 12.783 -17.031 1.00 23.81 . 1 478 9 ATOM C C SER C 9 . 7.038 12.104 -15.796 1.00 22.97 . 1 479 9 ATOM O O SER C 9 . 6.505 11.080 -15.351 1.00 28.36 . 1 480 9 ATOM C CB SER C 9 . 6.838 14.249 -17.258 1.00 22.96 . 1 481 9 ATOM O OG SER C 9 . 8.266 14.523 -17.319 1.00 30.96 . 1 482 10 ATOM N N ILE C 10 . 8.157 12.532 -15.274 1.00 18.48 . 1 483 10 ATOM C CA ILE C 10 . 8.820 12.068 -14.116 1.00 14.18 . 1 484 10 ATOM C C ILE C 10 . 9.162 13.268 -13.217 1.00 22.06 . 1 485 10 ATOM O O ILE C 10 . 9.398 14.336 -13.807 1.00 21.37 . 1 486 10 ATOM C CB ILE C 10 . 10.082 11.219 -14.296 1.00 14.27 . 1 487 10 ATOM C CG1 ILE C 10 . 11.168 12.058 -14.941 1.00 17.05 . 1 488 10 ATOM C CG2 ILE C 10 . 9.771 9.901 -15.075 1.00 23.12 . 1 489 10 ATOM C CD1 ILE C 10 . 12.447 11.250 -15.181 1.00 28.86 . 1 490 11 ATOM N N CYS C 11 . 9.158 13.001 -11.897 1.00 17.73 . 1 491 11 ATOM C CA CYS C 11 . 9.488 14.178 -11.063 1.00 13.63 . 1 492 11 ATOM C C CYS C 11 . 10.301 13.733 -9.869 1.00 24.12 . 1 493 11 ATOM O O CYS C 11 . 10.238 12.518 -9.595 1.00 27.63 . 1 494 11 ATOM C CB CYS C 11 . 8.284 14.934 -10.501 1.00 24.47 . 1 495 11 ATOM S SG CYS C 11 . 7.324 13.971 -9.301 1.00 22.60 . 1 496 12 ATOM N N SER C 12 . 10.941 14.682 -9.241 1.00 20.64 . 1 497 12 ATOM C CA SER C 12 . 11.739 14.434 -8.095 1.00 19.89 . 1 498 12 ATOM C C SER C 12 . 10.978 14.612 -6.784 1.00 26.49 . 1 499 12 ATOM O O SER C 12 . 9.925 15.241 -6.843 1.00 17.94 . 1 500 12 ATOM C CB SER C 12 . 12.896 15.478 -7.911 1.00 22.13 . 1 501 12 ATOM O OG SER C 12 . 12.280 16.737 -7.889 1.00 25.55 . 1 502 13 ATOM N N LEU C 13 . 11.522 14.165 -5.654 1.00 20.92 . 1 503 13 ATOM C CA LEU C 13 . 10.827 14.392 -4.422 1.00 18.59 . 1 504 13 ATOM C C LEU C 13 . 10.811 15.860 -4.099 1.00 17.62 . 1 505 13 ATOM O O LEU C 13 . 9.865 16.311 -3.427 1.00 17.56 . 1 506 13 ATOM C CB LEU C 13 . 11.451 13.616 -3.261 1.00 24.54 . 1 507 13 ATOM C CG LEU C 13 . 11.620 12.137 -3.475 1.00 37.60 . 1 508 13 ATOM C CD1 LEU C 13 . 12.386 11.586 -2.273 1.00 42.94 . 1 509 13 ATOM C CD2 LEU C 13 . 10.209 11.562 -3.628 1.00 33.13 . 1 510 14 ATOM N N TYR C 14 . 11.756 16.642 -4.538 1.00 19.39 . 1 511 14 ATOM C CA TYR C 14 . 11.756 18.053 -4.253 1.00 15.81 . 1 512 14 ATOM C C TYR C 14 . 10.632 18.665 -4.977 1.00 16.49 . 1 513 14 ATOM O O TYR C 14 . 10.098 19.673 -4.517 1.00 24.31 . 1 514 14 ATOM C CB TYR C 14 . 13.061 18.792 -4.698 1.00 23.42 . 1 515 14 ATOM C CG TYR C 14 . 14.244 18.334 -3.884 1.00 22.68 . 1 516 14 ATOM C CD1 TYR C 14 . 14.406 18.926 -2.643 1.00 37.43 . 1 517 14 ATOM C CD2 TYR C 14 . 15.065 17.294 -4.321 1.00 44.52 . 1 518 14 ATOM C CE1 TYR C 14 . 15.469 18.455 -1.806 1.00 35.18 . 1 519 14 ATOM C CE2 TYR C 14 . 16.138 16.837 -3.558 1.00 39.13 . 1 520 14 ATOM C CZ TYR C 14 . 16.305 17.440 -2.304 1.00 43.24 . 1 521 14 ATOM O OH TYR C 14 . 17.325 17.067 -1.472 1.00 40.09 . 1 522 15 ATOM N N GLN C 15 . 10.286 18.189 -6.156 1.00 16.44 . 1 523 15 ATOM C CA GLN C 15 . 9.175 18.706 -6.908 1.00 13.87 . 1 524 15 ATOM C C GLN C 15 . 7.940 18.402 -6.108 1.00 16.45 . 1 525 15 ATOM O O GLN C 15 . 7.042 19.228 -6.047 1.00 17.74 . 1 526 15 ATOM C CB GLN C 15 . 9.021 18.202 -8.378 1.00 19.83 . 1 527 15 ATOM C CG GLN C 15 . 10.045 18.695 -9.368 1.00 27.50 . 1 528 15 ATOM C CD GLN C 15 . 10.002 18.165 -10.771 1.00 46.46 . 1 529 15 ATOM O OE1 GLN C 15 . 10.459 17.057 -11.040 1.00 43.32 . 1 530 15 ATOM N NE2 GLN C 15 . 9.456 18.889 -11.761 1.00 35.38 . 1 531 16 ATOM N N LEU C 16 . 7.841 17.245 -5.491 1.00 18.47 . 1 532 16 ATOM C CA LEU C 16 . 6.580 16.984 -4.783 1.00 17.18 . 1 533 16 ATOM C C LEU C 16 . 6.311 17.904 -3.587 1.00 21.36 . 1 534 16 ATOM O O LEU C 16 . 5.195 18.069 -3.079 1.00 17.34 . 1 535 16 ATOM C CB LEU C 16 . 6.542 15.527 -4.227 1.00 17.15 . 1 536 16 ATOM C CG LEU C 16 . 6.500 14.520 -5.341 1.00 17.53 . 1 537 16 ATOM C CD1 LEU C 16 . 6.477 13.227 -4.593 1.00 22.82 . 1 538 16 ATOM C CD2 LEU C 16 . 5.117 14.493 -5.991 1.00 18.33 . 1 539 17 ATOM N N GLU C 17 . 7.389 18.427 -3.040 1.00 16.47 . 1 540 17 ATOM C CA GLU C 17 . 7.353 19.319 -1.959 1.00 10.93 . 1 541 17 ATOM C C GLU C 17 . 6.614 20.601 -2.282 1.00 11.20 . 1 542 17 ATOM O O GLU C 17 . 6.183 21.310 -1.386 1.00 13.69 . 1 543 17 ATOM C CB GLU C 17 . 8.751 19.800 -1.584 1.00 16.99 . 1 544 17 ATOM C CG GLU C 17 . 9.178 18.980 -0.408 1.00 22.69 . 1 545 17 ATOM C CD GLU C 17 . 10.397 19.524 0.269 1.00 26.38 . 1 546 17 ATOM O OE1 GLU C 17 . 11.270 20.013 -0.342 1.00 26.42 . 1 547 17 ATOM O OE2 GLU C 17 . 10.358 19.291 1.470 1.00 30.68 . 1 548 18 ATOM N N ASN C 18 . 6.466 20.844 -3.575 1.00 13.42 . 1 549 18 ATOM C CA ASN C 18 . 5.707 22.010 -4.006 1.00 12.91 . 1 550 18 ATOM C C ASN C 18 . 4.238 21.879 -3.683 1.00 14.96 . 1 551 18 ATOM O O ASN C 18 . 3.506 22.887 -3.698 1.00 17.72 . 1 552 18 ATOM C CB ASN C 18 . 5.894 22.279 -5.506 1.00 16.62 . 1 553 18 ATOM C CG ASN C 18 . 7.286 22.755 -5.884 1.00 20.64 . 1 554 18 ATOM O OD1 ASN C 18 . 7.761 22.375 -6.927 1.00 28.41 . 1 555 18 ATOM N ND2 ASN C 18 . 7.836 23.540 -4.999 1.00 26.53 . 1 556 19 ATOM N N TYR C 19 . 3.683 20.717 -3.420 1.00 10.42 . 1 557 19 ATOM C CA TYR C 19 . 2.315 20.489 -3.110 1.00 11.44 . 1 558 19 ATOM C C TYR C 19 . 2.035 20.284 -1.641 1.00 19.22 . 1 559 19 ATOM O O TYR C 19 . 0.884 20.008 -1.330 1.00 14.52 . 1 560 19 ATOM C CB TYR C 19 . 1.745 19.342 -3.938 1.00 13.89 . 1 561 19 ATOM C CG TYR C 19 . 1.995 19.579 -5.394 1.00 13.15 . 1 562 19 ATOM C CD1 TYR C 19 . 1.176 20.360 -6.185 1.00 15.85 . 1 563 19 ATOM C CD2 TYR C 19 . 3.101 19.022 -6.004 1.00 20.18 . 1 564 19 ATOM C CE1 TYR C 19 . 1.482 20.590 -7.526 1.00 15.80 . 1 565 19 ATOM C CE2 TYR C 19 . 3.427 19.257 -7.342 1.00 20.94 . 1 566 19 ATOM C CZ TYR C 19 . 2.600 20.077 -8.111 1.00 16.07 . 1 567 19 ATOM O OH TYR C 19 . 2.930 20.198 -9.438 1.00 28.20 . 1 568 20 ATOM N N CYS C 20 . 2.997 20.523 -0.779 1.00 15.85 . 1 569 20 ATOM C CA CYS C 20 . 2.816 20.515 0.660 1.00 12.75 . 1 570 20 ATOM C C CYS C 20 . 2.167 21.848 1.080 1.00 18.29 . 1 571 20 ATOM O O CYS C 20 . 2.424 22.842 0.449 1.00 26.63 . 1 572 20 ATOM C CB CYS C 20 . 4.116 20.329 1.465 1.00 12.02 . 1 573 20 ATOM S SG CYS C 20 . 5.109 18.925 1.079 1.00 13.70 . 1 574 21 ATOM N N ASN C 21 . 1.396 21.899 2.168 1.00 17.14 . 1 575 21 ATOM C CA ASN C 21 . 0.814 23.152 2.677 1.00 22.18 . 1 576 21 ATOM C C ASN C 21 . 1.879 23.650 3.681 1.00 31.46 . 1 577 21 ATOM O O ASN C 21 . 2.937 22.991 3.836 1.00 44.77 . 1 578 21 ATOM C CB ASN C 21 . -0.433 22.757 3.387 1.00 21.67 . 1 579 21 ATOM C CG ASN C 21 . -1.636 22.166 2.742 1.00 29.17 . 1 580 21 ATOM O OD1 ASN C 21 . -2.062 22.468 1.647 1.00 33.63 . 1 581 21 ATOM N ND2 ASN C 21 . -2.242 21.277 3.591 1.00 33.21 . 1 582 21 ATOM O OXT ASN C 21 . 1.575 24.585 4.398 1.00 52.38 . 1 583 22 ATOM N N PHE D 1 . 18.330 11.816 -3.893 1.00 61.50 . 2 585 22 ATOM C CA PHE D 1 . 17.047 11.272 -4.371 1.00 28.75 . 2 586 22 ATOM C C PHE D 1 . 17.165 10.885 -5.854 1.00 45.77 . 2 587 22 ATOM O O PHE D 1 . 18.169 11.137 -6.550 1.00 49.85 . 2 588 22 ATOM C CB PHE D 1 . 15.801 12.158 -4.041 1.00 30.01 . 2 589 22 ATOM C CG PHE D 1 . 16.035 12.424 -2.571 1.00 31.74 . 2 590 22 ATOM C CD1 PHE D 1 . 15.980 11.294 -1.745 1.00 39.79 . 2 591 22 ATOM C CD2 PHE D 1 . 16.425 13.629 -2.070 1.00 31.26 . 2 592 22 ATOM C CE1 PHE D 1 . 16.219 11.375 -0.405 1.00 31.66 . 2 593 22 ATOM C CE2 PHE D 1 . 16.706 13.719 -0.715 1.00 53.74 . 2 594 22 ATOM C CZ PHE D 1 . 16.609 12.612 0.115 1.00 37.15 . 2 595 23 ATOM N N VAL D 2 . 16.117 10.168 -6.274 1.00 33.71 . 2 596 23 ATOM C CA VAL D 2 . 16.006 9.666 -7.682 1.00 24.16 . 2 597 23 ATOM C C VAL D 2 . 14.648 10.218 -8.239 1.00 33.79 . 2 598 23 ATOM O O VAL D 2 . 13.733 10.588 -7.495 1.00 22.26 . 2 599 23 ATOM C CB VAL D 2 . 16.128 8.144 -7.911 1.00 27.80 . 2 600 23 ATOM C CG1 VAL D 2 . 17.529 7.562 -7.875 1.00 85.81 . 2 601 23 ATOM C CG2 VAL D 2 . 15.239 7.326 -6.976 1.00 36.43 . 2 602 24 ATOM N N ASN D 3 . 14.564 10.315 -9.558 1.00 19.91 . 2 603 24 ATOM C CA ASN D 3 . 13.383 10.694 -10.332 1.00 33.51 . 2 604 24 ATOM C C ASN D 3 . 12.449 9.525 -10.618 1.00 27.19 . 2 605 24 ATOM O O ASN D 3 . 12.946 8.479 -11.058 1.00 35.28 . 2 606 24 ATOM C CB ASN D 3 . 13.966 11.427 -11.571 1.00 28.03 . 2 607 24 ATOM C CG ASN D 3 . 14.214 12.869 -11.102 1.00 36.72 . 2 608 24 ATOM O OD1 ASN D 3 . 14.425 13.813 -11.829 1.00 71.83 . 2 609 24 ATOM N ND2 ASN D 3 . 14.114 13.118 -9.791 1.00 69.95 . 2 610 25 ATOM N N GLN D 4 . 11.128 9.652 -10.488 1.00 38.71 . 2 611 25 ATOM C CA GLN D 4 . 10.224 8.523 -10.782 1.00 30.37 . 2 612 25 ATOM C C GLN D 4 . 8.833 8.864 -11.345 1.00 13.92 . 2 613 25 ATOM O O GLN D 4 . 8.361 10.028 -11.197 1.00 25.56 . 2 614 25 ATOM C CB GLN D 4 . 9.983 7.921 -9.378 1.00 38.84 . 2 615 25 ATOM C CG GLN D 4 . 10.350 6.429 -9.194 1.00 40.71 . 2 616 25 ATOM C CD GLN D 4 . 10.515 6.248 -7.678 1.00 31.29 . 2 617 25 ATOM O OE1 GLN D 4 . 10.490 5.138 -7.268 1.00 47.62 . 2 618 25 ATOM N NE2 GLN D 4 . 10.697 7.383 -6.997 1.00 30.17 . 2 619 26 ATOM N N HIS D 5 . 8.291 7.803 -12.000 1.00 13.87 1 2 620 26 ATOM C CA HIS D 5 . 6.903 7.919 -12.482 1.00 16.22 1 2 621 26 ATOM C C HIS D 5 . 6.029 7.528 -11.252 1.00 16.61 1 2 622 26 ATOM O O HIS D 5 . 6.115 6.355 -10.822 1.00 21.77 1 2 623 26 ATOM C CB HIS D 5 . 6.427 7.086 -13.663 1.00 24.93 1 2 624 26 ATOM C CG HIS D 5 . 6.855 7.450 -15.054 1.00 32.91 1 2 625 26 ATOM N ND1 HIS D 5 . 6.285 8.338 -15.876 1.00 31.86 1 2 626 26 ATOM C CD2 HIS D 5 . 7.867 6.966 -15.822 1.00 31.55 1 2 627 26 ATOM C CE1 HIS D 5 . 6.866 8.458 -17.068 1.00 28.50 1 2 628 26 ATOM N NE2 HIS D 5 . 7.838 7.587 -17.015 1.00 18.29 1 2 629 27 ATOM N N LEU D 6 . 5.259 8.452 -10.792 1.00 11.23 . 2 630 27 ATOM C CA LEU D 6 . 4.302 8.232 -9.639 1.00 22.97 . 2 631 27 ATOM C C LEU D 6 . 2.854 8.566 -10.048 1.00 11.62 . 2 632 27 ATOM O O LEU D 6 . 2.505 9.705 -10.335 1.00 14.32 . 2 633 27 ATOM C CB LEU D 6 . 4.815 9.069 -8.489 1.00 16.96 . 2 634 27 ATOM C CG LEU D 6 . 6.253 8.828 -7.985 1.00 18.92 . 2 635 27 ATOM C CD1 LEU D 6 . 6.828 10.000 -7.271 1.00 17.11 . 2 636 27 ATOM C CD2 LEU D 6 . 6.091 7.594 -7.091 1.00 18.40 . 2 637 28 ATOM N N CYS D 7 . 2.119 7.495 -10.108 1.00 13.70 . 2 638 28 ATOM C CA CYS D 7 . 0.745 7.570 -10.582 1.00 18.64 . 2 639 28 ATOM C C CYS D 7 . -0.288 7.058 -9.564 1.00 17.90 . 2 640 28 ATOM O O CYS D 7 . 0.016 6.138 -8.853 1.00 18.63 . 2 641 28 ATOM C CB CYS D 7 . 0.607 6.723 -11.869 1.00 31.44 . 2 642 28 ATOM S SG CYS D 7 . 1.635 7.350 -13.232 1.00 20.00 . 2 643 29 ATOM N N GLY D 8 . -1.440 7.618 -9.644 1.00 19.94 . 2 644 29 ATOM C CA GLY D 8 . -2.580 7.155 -8.776 1.00 18.12 . 2 645 29 ATOM C C GLY D 8 . -2.305 7.237 -7.329 1.00 8.63 . 2 646 29 ATOM O O GLY D 8 . -1.914 8.246 -6.763 1.00 13.74 . 2 647 30 ATOM N N SER D 9 . -2.656 6.101 -6.694 1.00 11.65 . 2 648 30 ATOM C CA SER D 9 . -2.483 5.997 -5.227 1.00 12.39 . 2 649 30 ATOM C C SER D 9 . -1.032 6.120 -4.867 1.00 8.86 . 2 650 30 ATOM O O SER D 9 . -0.760 6.584 -3.762 1.00 9.84 . 2 651 30 ATOM C CB SER D 9 . -3.264 4.870 -4.568 1.00 14.54 . 2 652 30 ATOM O OG SER D 9 . -2.756 3.670 -5.015 1.00 21.40 . 2 653 31 ATOM N N HIS D 10 . -0.166 5.698 -5.800 1.00 8.91 . 2 654 31 ATOM C CA HIS D 10 . 1.270 5.805 -5.452 1.00 9.09 . 2 655 31 ATOM C C HIS D 10 . 1.755 7.227 -5.317 1.00 7.69 . 2 656 31 ATOM O O HIS D 10 . 2.658 7.481 -4.533 1.00 11.42 . 2 657 31 ATOM C CB HIS D 10 . 2.092 5.048 -6.482 1.00 8.95 . 2 658 31 ATOM C CG HIS D 10 . 1.707 3.599 -6.615 1.00 8.78 . 2 659 31 ATOM N ND1 HIS D 10 . 1.951 2.701 -5.608 1.00 13.99 . 2 660 31 ATOM C CD2 HIS D 10 . 1.059 2.922 -7.561 1.00 11.16 . 2 661 31 ATOM C CE1 HIS D 10 . 1.536 1.530 -6.025 1.00 8.79 . 2 662 31 ATOM N NE2 HIS D 10 . 0.948 1.628 -7.159 1.00 11.60 . 2 663 32 ATOM N N LEU D 11 . 1.142 8.109 -6.070 1.00 9.45 . 2 664 32 ATOM C CA LEU D 11 . 1.434 9.541 -6.053 1.00 9.98 . 2 665 32 ATOM C C LEU D 11 . 1.027 10.155 -4.729 1.00 5.91 . 2 666 32 ATOM O O LEU D 11 . 1.818 10.853 -4.084 1.00 8.83 . 2 667 32 ATOM C CB LEU D 11 . 0.815 10.196 -7.249 1.00 10.51 . 2 668 32 ATOM C CG LEU D 11 . 1.105 11.705 -7.294 1.00 13.37 . 2 669 32 ATOM C CD1 LEU D 11 . 2.526 12.118 -7.270 1.00 11.72 . 2 670 32 ATOM C CD2 LEU D 11 . 0.404 12.225 -8.564 1.00 16.22 . 2 671 33 ATOM N N VAL D 12 . -0.188 9.816 -4.302 1.00 6.52 . 2 672 33 ATOM C CA VAL D 12 . -0.534 10.395 -2.938 1.00 6.95 . 2 673 33 ATOM C C VAL D 12 . 0.207 9.758 -1.787 1.00 5.55 . 2 674 33 ATOM O O VAL D 12 . 0.467 10.475 -0.761 1.00 8.60 . 2 675 33 ATOM C CB VAL D 12 . -2.065 10.355 -2.790 1.00 14.07 . 2 676 33 ATOM C CG1 VAL D 12 . -2.687 11.271 -3.899 1.00 16.64 . 2 677 33 ATOM C CG2 VAL D 12 . -2.636 9.010 -2.737 1.00 14.03 . 2 678 34 ATOM N N GLU D 13 . 0.681 8.537 -1.890 1.00 8.61 . 2 679 34 ATOM C CA GLU D 13 . 1.509 7.903 -0.866 1.00 7.25 . 2 680 34 ATOM C C GLU D 13 . 2.815 8.631 -0.804 1.00 7.02 . 2 681 34 ATOM O O GLU D 13 . 3.403 8.915 0.274 1.00 11.89 . 2 682 34 ATOM C CB GLU D 13 . 1.770 6.435 -1.051 1.00 11.84 . 2 683 34 ATOM C CG GLU D 13 . 0.458 5.634 -0.816 1.00 27.71 . 2 684 34 ATOM C CD GLU D 13 . 0.536 4.937 0.492 1.00 62.15 . 2 685 34 ATOM O OE1 GLU D 13 . 1.499 5.094 1.172 1.00 28.12 . 2 686 34 ATOM O OE2 GLU D 13 . -0.429 4.258 0.726 1.00 32.97 . 2 687 35 ATOM N N ALA D 14 . 3.390 9.046 -1.888 1.00 9.58 . 2 688 35 ATOM C CA ALA D 14 . 4.643 9.836 -1.985 1.00 10.00 . 2 689 35 ATOM C C ALA D 14 . 4.495 11.218 -1.377 1.00 10.02 . 2 690 35 ATOM O O ALA D 14 . 5.373 11.718 -0.675 1.00 12.34 . 2 691 35 ATOM C CB ALA D 14 . 5.151 9.884 -3.366 1.00 9.23 . 2 692 36 ATOM N N LEU D 15 . 3.340 11.836 -1.609 1.00 8.93 . 2 693 36 ATOM C CA LEU D 15 . 3.014 13.121 -1.053 1.00 9.97 . 2 694 36 ATOM C C LEU D 15 . 2.968 13.020 0.450 1.00 16.23 . 2 695 36 ATOM O O LEU D 15 . 3.462 13.914 1.142 1.00 11.63 . 2 696 36 ATOM C CB LEU D 15 . 1.719 13.654 -1.641 1.00 9.29 . 2 697 36 ATOM C CG LEU D 15 . 1.771 14.340 -2.979 1.00 10.49 . 2 698 36 ATOM C CD1 LEU D 15 . 0.398 14.483 -3.556 1.00 12.99 . 2 699 36 ATOM C CD2 LEU D 15 . 2.487 15.663 -2.804 1.00 15.87 . 2 700 37 ATOM N N TYR D 16 . 2.313 11.974 0.938 1.00 11.90 . 2 701 37 ATOM C CA TYR D 16 . 2.254 11.791 2.374 1.00 8.84 . 2 702 37 ATOM C C TYR D 16 . 3.662 11.710 3.013 1.00 11.08 . 2 703 37 ATOM O O TYR D 16 . 3.925 12.338 4.014 1.00 10.74 . 2 704 37 ATOM C CB TYR D 16 . 1.409 10.545 2.657 1.00 8.68 . 2 705 37 ATOM C CG TYR D 16 . 1.408 10.201 4.150 1.00 9.93 . 2 706 37 ATOM C CD1 TYR D 16 . 0.611 10.879 5.091 1.00 13.27 . 2 707 37 ATOM C CD2 TYR D 16 . 2.232 9.163 4.535 1.00 10.34 . 2 708 37 ATOM C CE1 TYR D 16 . 0.657 10.554 6.429 1.00 11.61 . 2 709 37 ATOM C CE2 TYR D 16 . 2.284 8.846 5.894 1.00 17.86 . 2 710 37 ATOM C CZ TYR D 16 . 1.518 9.554 6.843 1.00 13.23 . 2 711 37 ATOM O OH TYR D 16 . 1.664 9.081 8.177 1.00 17.80 . 2 712 38 ATOM N N LEU D 17 . 4.478 10.910 2.349 1.00 9.51 . 2 713 38 ATOM C CA LEU D 17 . 5.832 10.719 2.819 1.00 8.94 . 2 714 38 ATOM C C LEU D 17 . 6.672 11.993 2.879 1.00 12.51 . 2 715 38 ATOM O O LEU D 17 . 7.395 12.298 3.853 1.00 13.68 . 2 716 38 ATOM C CB LEU D 17 . 6.573 9.683 1.932 1.00 12.01 . 2 717 38 ATOM C CG LEU D 17 . 7.784 9.141 2.606 1.00 26.75 . 2 718 38 ATOM C CD1 LEU D 17 . 7.274 8.084 3.613 1.00 27.77 . 2 719 38 ATOM C CD2 LEU D 17 . 8.533 8.579 1.435 1.00 36.25 . 2 720 39 ATOM N N VAL D 18 . 6.585 12.773 1.784 1.00 10.21 . 2 721 39 ATOM C CA VAL D 18 . 7.348 14.029 1.661 1.00 8.25 . 2 722 39 ATOM C C VAL D 18 . 6.789 15.099 2.514 1.00 8.01 . 2 723 39 ATOM O O VAL D 18 . 7.560 15.914 3.063 1.00 14.17 . 2 724 39 ATOM C CB VAL D 18 . 7.357 14.409 0.176 1.00 8.24 . 2 725 39 ATOM C CG1 VAL D 18 . 7.683 15.903 0.006 1.00 18.17 . 2 726 39 ATOM C CG2 VAL D 18 . 8.321 13.582 -0.638 1.00 16.22 . 2 727 40 ATOM N N CYS D 19 . 5.469 15.224 2.565 1.00 8.80 . 2 728 40 ATOM C CA CYS D 19 . 4.790 16.327 3.282 1.00 10.89 . 2 729 40 ATOM C C CYS D 19 . 4.550 16.076 4.760 1.00 20.41 . 2 730 40 ATOM O O CYS D 19 . 4.771 17.057 5.513 1.00 17.13 . 2 731 40 ATOM C CB CYS D 19 . 3.540 16.778 2.546 1.00 11.71 . 2 732 40 ATOM S SG CYS D 19 . 3.846 17.363 0.909 1.00 11.30 . 2 733 41 ATOM N N GLY D 20 . 4.108 14.860 5.076 1.00 15.31 . 2 734 41 ATOM C CA GLY D 20 . 3.841 14.553 6.475 1.00 18.10 . 2 735 41 ATOM C C GLY D 20 . 2.815 15.479 7.177 1.00 19.19 . 2 736 41 ATOM O O GLY D 20 . 1.669 15.721 6.770 1.00 18.72 . 2 737 42 ATOM N N GLU D 21 . 3.387 15.976 8.278 1.00 20.01 . 2 738 42 ATOM C CA GLU D 21 . 2.659 16.847 9.244 1.00 23.69 . 2 739 42 ATOM C C GLU D 21 . 2.237 18.138 8.636 1.00 19.09 . 2 740 42 ATOM O O GLU D 21 . 1.246 18.727 9.109 1.00 24.03 . 2 741 42 ATOM C CB GLU D 21 . 3.575 17.120 10.476 1.00 22.76 . 2 742 42 ATOM C CG GLU D 21 . 5.075 17.192 10.046 1.00 53.97 . 2 743 42 ATOM C CD GLU D 21 . 6.099 17.832 10.938 1.00 78.86 . 2 744 42 ATOM O OE1 GLU D 21 . 5.775 18.563 11.863 1.00 73.07 . 2 745 42 ATOM O OE2 GLU D 21 . 7.300 17.568 10.645 1.00 72.74 . 2 746 43 ATOM N N ARG D 22 . 2.952 18.555 7.566 1.00 15.75 2 2 747 43 ATOM C CA ARG D 22 . 2.552 19.835 6.996 1.00 21.02 2 2 748 43 ATOM C C ARG D 22 . 1.231 19.779 6.228 1.00 30.79 2 2 749 43 ATOM O O ARG D 22 . 0.558 20.740 5.955 1.00 22.02 2 2 750 43 ATOM C CB ARG D 22 . 3.613 20.247 5.973 1.00 29.63 2 2 751 43 ATOM C CG ARG D 22 . 5.024 20.325 6.450 1.00 16.81 2 2 752 43 ATOM C CD ARG D 22 . 5.952 20.706 5.309 1.00 32.57 2 2 753 43 ATOM N NE ARG D 22 A 5.584 21.912 4.554 0.50 23.88 2 2 754 43 ATOM N NE ARG D 22 B 6.663 19.518 4.827 0.50 24.77 2 2 755 43 ATOM C CZ ARG D 22 A 6.163 22.431 3.476 0.50 34.85 2 2 756 43 ATOM C CZ ARG D 22 B 7.482 19.684 3.777 0.50 11.98 2 2 757 43 ATOM N NH1 ARG D 22 A 5.819 23.547 2.845 0.50 18.26 2 2 758 43 ATOM N NH1 ARG D 22 B 7.547 20.848 3.124 0.50 20.33 2 2 759 43 ATOM N NH2 ARG D 22 A 7.190 21.770 2.930 0.50 20.80 2 2 760 43 ATOM N NH2 ARG D 22 B 8.196 18.646 3.318 0.50 20.38 2 2 761 44 ATOM N N GLY D 23 . 0.914 18.555 5.836 1.00 17.93 . 2 762 44 ATOM C CA GLY D 23 . -0.237 18.302 4.993 1.00 12.82 . 2 763 44 ATOM C C GLY D 23 . 0.087 18.615 3.514 1.00 11.10 . 2 764 44 ATOM O O GLY D 23 . 1.137 19.102 3.198 1.00 12.49 . 2 765 45 ATOM N N PHE D 24 . -0.903 18.290 2.672 1.00 11.76 . 2 766 45 ATOM C CA PHE D 24 . -0.774 18.497 1.209 1.00 10.21 . 2 767 45 ATOM C C PHE D 24 . -2.127 18.688 0.607 1.00 9.65 . 2 768 45 ATOM O O PHE D 24 . -3.142 18.470 1.204 1.00 12.03 . 2 769 45 ATOM C CB PHE D 24 . 0.000 17.400 0.578 1.00 9.41 . 2 770 45 ATOM C CG PHE D 24 . -0.602 16.046 0.597 1.00 9.89 . 2 771 45 ATOM C CD1 PHE D 24 . -0.280 15.182 1.648 1.00 12.55 . 2 772 45 ATOM C CD2 PHE D 24 . -1.497 15.657 -0.387 1.00 12.14 . 2 773 45 ATOM C CE1 PHE D 24 . -0.863 13.901 1.714 1.00 19.03 . 2 774 45 ATOM C CE2 PHE D 24 . -2.049 14.388 -0.368 1.00 12.53 . 2 775 45 ATOM C CZ PHE D 24 . -1.737 13.486 0.692 1.00 14.23 . 2 776 46 ATOM N N PHE D 25 . -2.070 19.069 -0.693 1.00 8.89 1 2 777 46 ATOM C CA PHE D 25 . -3.285 19.185 -1.469 1.00 10.03 1 2 778 46 ATOM C C PHE D 25 . -3.021 18.326 -2.724 1.00 9.84 1 2 779 46 ATOM O O PHE D 25 . -1.918 18.362 -3.216 1.00 12.46 1 2 780 46 ATOM C CB PHE D 25 . -3.686 20.613 -1.925 1.00 10.32 1 2 781 46 ATOM C CG PHE D 25 . -2.567 21.455 -2.479 1.00 14.41 1 2 782 46 ATOM C CD1 PHE D 25 . -2.435 21.546 -3.850 1.00 20.47 1 2 783 46 ATOM C CD2 PHE D 25 . -1.647 22.070 -1.651 1.00 14.83 1 2 784 46 ATOM C CE1 PHE D 25 . -1.470 22.321 -4.476 1.00 13.89 1 2 785 46 ATOM C CE2 PHE D 25 . -0.608 22.775 -2.271 1.00 20.12 1 2 786 46 ATOM C CZ PHE D 25 . -0.558 22.880 -3.660 1.00 13.72 1 2 787 47 ATOM N N TYR D 26 . -3.962 17.546 -3.192 1.00 10.77 . 2 788 47 ATOM C CA TYR D 26 . -3.915 16.723 -4.366 1.00 8.24 . 2 789 47 ATOM C C TYR D 26 . -5.013 17.222 -5.272 1.00 11.68 . 2 790 47 ATOM O O TYR D 26 . -6.209 17.040 -5.011 1.00 12.49 . 2 791 47 ATOM C CB TYR D 26 . -4.090 15.233 -4.010 1.00 12.91 . 2 792 47 ATOM C CG TYR D 26 . -4.159 14.291 -5.196 1.00 13.37 . 2 793 47 ATOM C CD1 TYR D 26 . -5.379 13.599 -5.455 1.00 12.94 . 2 794 47 ATOM C CD2 TYR D 26 . -3.138 14.227 -6.110 1.00 12.82 . 2 795 47 ATOM C CE1 TYR D 26 . -5.491 12.770 -6.582 1.00 18.45 . 2 796 47 ATOM C CE2 TYR D 26 . -3.289 13.401 -7.216 1.00 14.97 . 2 797 47 ATOM C CZ TYR D 26 . -4.390 12.679 -7.390 1.00 16.87 . 2 798 47 ATOM O OH TYR D 26 . -4.411 11.849 -8.508 1.00 19.99 . 2 799 48 ATOM N N THR D 27 . -4.639 17.933 -6.342 1.00 10.07 . 2 800 48 ATOM C CA THR D 27 . -5.563 18.555 -7.264 1.00 15.24 . 2 801 48 ATOM C C THR D 27 . -5.254 18.120 -8.704 1.00 16.10 . 2 802 48 ATOM O O THR D 27 . -4.545 18.821 -9.404 1.00 18.07 . 2 803 48 ATOM C CB THR D 27 . -5.536 20.114 -7.048 1.00 16.40 . 2 804 48 ATOM O OG1 THR D 27 . -4.178 20.585 -6.974 1.00 19.93 . 2 805 48 ATOM C CG2 THR D 27 . -6.181 20.408 -5.709 1.00 16.74 . 2 806 49 ATOM N N PRO D 28 . -5.766 17.035 -9.149 1.00 11.98 . 2 807 49 ATOM C CA PRO D 28 . -5.571 16.537 -10.477 1.00 13.55 . 2 808 49 ATOM C C PRO D 28 . -6.105 17.452 -11.585 1.00 21.64 . 2 809 49 ATOM O O PRO D 28 . -5.471 17.453 -12.635 1.00 24.41 . 2 810 49 ATOM C CB PRO D 28 . -6.192 15.163 -10.479 1.00 21.77 . 2 811 49 ATOM C CG PRO D 28 . -6.813 14.874 -9.135 1.00 18.60 . 2 812 49 ATOM C CD PRO D 28 . -6.687 16.109 -8.343 1.00 11.54 . 2 813 50 ATOM N N LYS D 29 . -7.103 18.249 -11.346 1.00 18.85 2 2 814 50 ATOM C CA LYS D 29 . -7.647 19.148 -12.397 1.00 21.86 2 2 815 50 ATOM C C LYS D 29 . -6.782 20.313 -12.719 1.00 25.32 2 2 816 50 ATOM O O LYS D 29 . -6.944 20.988 -13.739 1.00 28.67 2 2 817 50 ATOM C CB LYS D 29 . -9.020 19.689 -11.971 1.00 37.73 2 2 818 50 ATOM C CG LYS D 29 A -10.118 18.678 -12.365 0.50 26.24 2 2 819 50 ATOM C CG LYS D 29 B -9.869 20.535 -12.933 0.50 51.60 2 2 820 50 ATOM C CD LYS D 29 A -11.261 18.659 -11.369 0.50 25.69 2 2 821 50 ATOM C CD LYS D 29 B -11.094 21.211 -12.318 0.50 26.73 2 2 822 50 ATOM C CE LYS D 29 A -12.315 17.615 -11.670 0.50 22.42 2 2 823 50 ATOM C CE LYS D 29 B -12.076 21.723 -13.345 0.50 41.26 2 2 824 50 ATOM N NZ LYS D 29 A -13.648 18.108 -11.182 0.50 39.07 2 2 825 50 ATOM N NZ LYS D 29 B -13.280 22.348 -12.731 0.50 38.89 2 2 826 51 ATOM N N ALA D 30 . -5.874 20.552 -11.809 1.00 17.54 . 2 827 51 ATOM C CA ALA D 30 . -5.022 21.709 -11.876 1.00 15.58 . 2 828 51 ATOM C C ALA D 30 . -3.942 21.534 -12.910 1.00 35.26 . 2 829 51 ATOM O O ALA D 30 . -3.347 20.451 -13.025 1.00 37.09 . 2 830 51 ATOM C CB ALA D 30 . -4.392 21.978 -10.527 1.00 32.86 . 2 831 51 ATOM O OXT ALA D 30 . -3.822 22.597 -13.538 1.00 43.22 . 2 832 . HETA ZN ZN ZN . 1 . -0.002 -0.004 7.891 0.33 10.40 . 5 834 . HETA ZN ZN ZN . 2 . 0.000 0.000 -8.039 0.33 11.00 . 5 835 . HETA O O HOH . 18 . 1.208 0.917 -0.239 1.00 44.11 . 6 836 . HETA O O HOH . 19 . 26.674 0.029 0.118 1.00 64.26 . 6 837 . HETA O O HOH . 11 . 13.443 19.181 0.629 1.00 37.18 . 6 838 . HETA O O HOH . 12 . 8.897 22.662 0.833 0.50 72.59 . 6 839 . HETA O O HOH . 13 . 5.430 4.632 0.353 0.50 68.27 . 6 840 . HETA O O HOH . 14 . -9.600 22.800 0.340 1.00 86.30 . 6 841 . HETA O O HOH . 21 . -11.312 20.399 0.771 1.00 76.27 . 6 842 . HETA O O HOH . 22 . 10.779 23.846 1.400 0.50 44.66 . 6 843 . HETA O O HOH . 15 . 14.910 22.149 0.107 1.00 64.34 . 6 844 . HETA O O HOH . 41 . 3.208 6.718 2.188 1.00 44.14 . 6 845 . HETA O O HOH . 42 . 15.228 18.988 2.773 1.00 47.95 . 6 846 . HETA O O HOH . 51 . 1.948 1.415 2.000 1.00 83.31 . 6 847 . HETA O O HOH . 52 . -12.203 23.328 2.558 0.50 53.25 . 6 848 . HETA O O HOH . 61 . 3.289 3.437 2.898 1.00 29.40 . 6 849 . HETA O O HOH . 62 . -0.463 3.085 2.990 1.00 35.04 . 6 850 . HETA O O HOH . 63 . 10.311 22.834 3.121 0.50 53.93 . 6 851 . HETA O O HOH . 64 . 10.183 24.198 3.002 0.50 47.80 . 6 852 . HETA O O HOH . 65 . 23.650 0.900 3.000 1.00 86.30 . 6 853 . HETA O O HOH . 71 . 8.256 18.783 3.330 0.50 14.13 . 6 854 . HETA O O HOH . 72 . 0.000 0.000 2.721 0.33 78.41 . 6 855 . HETA O O HOH . 73 . -5.500 23.300 3.200 1.00 76.30 . 6 856 . HETA O O HOH . 74 . -10.414 20.888 3.177 1.00 46.17 . 6 857 . HETA O O HOH . 75 . 5.786 4.688 3.296 1.00 79.24 . 6 858 . HETA O O HOH . 76 . 12.041 23.097 3.478 0.50 31.09 . 6 859 . HETA O O HOH . 101 . -9.400 22.600 4.900 0.50 52.19 . 6 860 . HETA O O HOH . 91 . 9.781 13.999 4.347 1.00 38.00 . 6 861 . HETA O O HOH . 92 . 14.487 19.051 4.963 0.50 47.26 . 6 862 . HETA O O HOH . 94 . 24.800 2.000 4.680 1.00 50.76 . 6 863 . HETA O O HOH . 95 . 1.700 14.430 4.490 1.00 60.70 . 6 864 . HETA O O HOH . 111 . -7.624 16.101 5.527 1.00 25.99 . 6 865 . HETA O O HOH . 113 . 4.071 5.888 5.145 1.00 60.78 . 6 866 . HETA O O HOH . 112 . 12.744 23.426 5.604 0.50 40.09 . 6 867 . HETA O O HOH . 115 . 10.354 21.084 4.829 0.50 33.95 . 6 868 . HETA O O HOH . 116 . 12.369 21.475 5.162 0.50 61.18 . 6 869 . HETA O O HOH . 122 . -9.100 20.600 6.100 0.50 60.00 . 6 870 . HETA O O HOH . 123 . -8.768 19.973 5.675 0.50 51.16 . 6 871 . HETA O O HOH . 131 . 13.100 13.724 6.029 1.00 21.23 . 6 872 . HETA O O HOH . 132 . -7.991 22.590 6.582 0.50 57.20 . 6 873 . HETA O O HOH . 133 . -12.272 21.574 6.100 1.00 55.48 . 6 874 . HETA O O HOH . 141 . -2.652 21.385 6.534 1.00 64.51 . 6 875 . HETA O O HOH . 142 . 25.212 3.031 6.890 1.00 49.58 . 6 876 . HETA O O HOH . 143 . 10.600 10.100 6.800 0.50 50.00 . 6 877 . HETA O O HOH . 146 . 11.191 23.508 6.621 0.50 37.26 . 6 878 . HETA O O HOH . 151 . 14.528 16.192 7.070 1.00 51.29 . 6 879 . HETA O O HOH . 152 . 1.492 23.231 6.892 0.50 27.00 . 6 880 . HETA O O HOH . 155 . 14.502 18.882 6.980 0.50 59.76 . 6 881 . HETA O O HOH . 156 . -9.484 23.456 7.067 0.50 41.28 . 6 882 . HETA O O HOH . 161 . 1.228 4.480 7.603 1.00 34.42 . 6 883 . HETA O O HOH . 162 . 0.172 22.959 7.609 0.50 29.31 . 6 884 . HETA O O HOH . 164 . 10.079 20.626 8.067 0.52 33.28 . 6 885 . HETA O O HOH . 144 . 8.276 22.353 6.634 0.50 71.16 . 6 886 . HETA O O HOH . 145 . 11.200 20.200 6.480 0.50 43.34 . 6 887 . HETA O O HOH . 147 . 9.467 21.709 6.550 0.50 60.52 . 6 888 . HETA O O HOH . 165 . 12.911 19.857 7.882 0.50 41.83 . 6 889 . HETA O O HOH . 166 . 5.794 10.580 7.551 0.50 18.82 . 6 890 . HETA O O HOH . 171 . -3.193 10.008 8.356 1.00 20.33 . 6 891 . HETA O O HOH . 172 . 3.540 5.186 7.514 1.00 50.94 . 6 892 . HETA O O HOH . 173 . -2.600 23.100 8.100 0.50 37.93 . 6 893 . HETA O O HOH . 174 . 24.906 0.400 8.400 1.00 59.59 . 6 894 . HETA O O HOH . 175 . 22.962 4.308 7.971 1.00 75.46 . 6 895 . HETA O O HOH . 181 . 3.162 12.350 8.534 1.00 60.02 . 6 896 . HETA O O HOH . 182 . 6.986 23.533 8.608 0.50 42.86 . 6 897 . HETA O O HOH . 183 . 7.747 22.514 8.736 0.50 51.31 . 6 898 . HETA O O HOH . 184 . 11.350 23.300 9.170 1.00 50.61 . 6 899 . HETA O O HOH . 185 . 13.640 22.500 8.400 1.00 61.09 . 6 900 . HETA O O HOH . 186 . 5.402 7.037 8.018 1.00 76.30 . 6 901 . HETA O O HOH . 191 . -9.443 20.240 8.418 0.50 46.63 . 6 902 . HETA O O HOH . 193 . 21.200 5.800 9.000 1.00 46.66 . 6 903 . HETA O O HOH . 194 . -0.559 20.337 9.227 0.50 31.04 . 6 904 . HETA O O HOH . 201 . -0.074 1.535 9.452 1.00 25.97 . 6 905 . HETA O O HOH . 202 . 18.617 13.600 9.207 1.00 29.22 . 6 906 . HETA O O HOH . 203 . 0.475 13.399 9.000 1.00 61.33 . 6 907 . HETA O O HOH . 204 . 2.956 7.356 9.255 1.00 37.48 . 6 908 . HETA O O HOH . 205 . 11.907 19.705 9.066 0.50 35.59 . 6 909 . HETA O O HOH . 206 . 16.094 16.073 9.932 1.00 48.31 . 6 910 . HETA O O HOH . 207 . -8.473 18.398 9.204 0.50 34.10 . 6 911 . HETA O O HOH . 208 . 13.482 17.840 9.054 1.00 66.41 . 6 912 . HETA O O HOH . 209 . 4.832 22.586 10.697 0.50 41.13 . 6 913 . HETA O O HOH . 211 . 4.499 3.274 9.801 1.00 21.36 . 6 914 . HETA O O HOH . 212 . 9.900 19.400 10.176 1.00 57.45 . 6 915 . HETA O O HOH . 213 . -9.814 18.858 10.172 0.50 36.40 . 6 916 . HETA O O HOH . 214 . 8.300 21.900 9.770 0.50 62.82 . 6 917 . HETA O O HOH . 215 . 5.531 14.046 9.251 1.00 53.12 . 6 918 . HETA O O HOH . 216 . 0.500 21.500 9.739 0.50 40.73 . 6 919 . HETA O O HOH . 217 . 24.500 1.839 10.261 0.50 44.08 . 6 920 . HETA O O HOH . 218 . 14.403 20.407 9.881 0.25 62.98 . 6 921 . HETA O O HOH . 219 . -9.503 22.800 10.020 0.50 40.98 . 6 922 . HETA O O HOH . 221 . -5.367 9.301 10.390 1.00 29.29 . 6 923 . HETA O O HOH . 222 . 5.099 10.014 10.625 1.00 39.93 . 6 924 . HETA O O HOH . 223 . 3.402 22.242 10.235 0.50 38.69 . 6 925 . HETA O O HOH . 224 . 0.786 10.457 10.424 0.50 27.11 . 6 926 . HETA O O HOH . 225 . 7.099 20.641 10.117 0.50 45.52 . 6 927 . HETA O O HOH . 226 . 1.327 5.583 11.052 0.50 56.24 . 6 928 . HETA O O HOH . 227 . -11.769 21.611 10.650 0.50 56.71 . 6 929 . HETA O O HOH . 228 . -9.990 20.281 10.186 0.50 56.19 . 6 930 . HETA O O HOH . 231 . -7.077 17.022 11.114 1.00 24.63 . 6 931 . HETA O O HOH . 232 . 10.114 17.143 11.048 1.00 38.47 . 6 932 . HETA O O HOH . 233 . 13.122 21.921 10.724 0.50 29.51 . 6 933 . HETA O O HOH . 234 . -8.631 22.492 11.840 0.50 43.99 . 6 934 . HETA O O HOH . 235 . 24.000 4.400 11.200 1.00 63.61 . 6 935 . HETA O O HOH . 241 . 0.397 4.490 11.763 0.50 23.04 . 6 936 . HETA O O HOH . 242 . 20.200 6.301 11.100 1.00 62.49 . 6 937 . HETA O O HOH . 243 . -6.059 22.694 11.492 1.00 61.96 . 6 938 . HETA O O HOH . 244 . 2.400 0.700 11.139 1.00 63.37 . 6 939 . HETA O O HOH . 245 . 1.431 8.001 10.900 1.00 61.63 . 6 940 . HETA O O HOH . 246 . 0.589 13.731 11.296 0.50 60.20 . 6 941 . HETA O O HOH . 247 . -0.216 11.635 11.240 0.50 52.12 . 6 942 . HETA O O HOH . 249 . 3.575 13.150 11.256 0.50 53.19 . 6 943 . HETA O O HOH . 251 . -0.023 -0.033 11.206 0.33 21.05 . 6 944 . HETA O O HOH . 252 . 3.725 4.937 12.004 1.00 60.07 . 6 945 . HETA O O HOH . 253 . 9.246 23.287 11.503 1.00 45.58 . 6 946 . HETA O O HOH . 254 . -5.435 20.514 11.630 1.00 51.70 . 6 947 . HETA O O HOH . 255 . 13.713 17.818 11.963 1.00 66.30 . 6 948 . HETA O O HOH . 256 . 16.125 12.139 12.240 1.00 50.03 . 6 949 . HETA O O HOH . 257 . 12.904 20.420 11.491 0.50 30.82 . 6 950 . HETA O O HOH . 258 . 22.345 2.177 11.300 1.00 53.69 . 6 951 . HETA O O HOH . 261 . -1.821 8.684 12.044 1.00 36.04 . 6 952 . HETA O O HOH . 262 . 2.938 2.622 12.785 1.00 45.76 . 6 953 . HETA O O HOH . 263 . 3.200 8.800 12.200 1.00 58.95 . 6 954 . HETA O O HOH . 271 . 6.250 11.753 12.889 1.00 50.22 . 6 955 . HETA O O HOH . 272 . 12.623 23.254 12.208 0.50 36.01 . 6 956 . HETA O O HOH . 273 . 6.083 21.437 12.952 0.50 45.78 . 6 957 . HETA O O HOH . 274 . 15.629 16.552 13.704 1.00 54.02 . 6 958 . HETA O O HOH . 275 . 4.207 21.400 12.867 0.50 42.63 . 6 959 . HETA O O HOH . 276 . 1.400 10.000 13.205 1.00 62.38 . 6 960 . HETA O O HOH . 281 . -1.805 14.585 13.563 1.00 36.72 . 6 961 . HETA O O HOH . 282 . 10.681 15.953 13.460 1.00 37.62 . 6 962 . HETA O O HOH . 283 . 3.526 17.510 13.393 0.50 58.59 . 6 963 . HETA O O HOH . 284 . 4.989 14.660 13.137 1.00 52.11 . 6 964 . HETA O O HOH . 285 . -3.059 10.929 12.998 0.50 54.91 . 6 965 . HETA O O HOH . 286 . -8.655 24.051 2.000 1.00 56.40 . 6 966 . HETA O O HOH . 287 . 17.589 14.886 12.994 0.50 46.92 . 6 967 . HETA O O HOH . 288 . -2.700 22.200 12.300 1.00 69.61 . 6 968 . HETA O O HOH . 289 . -7.400 20.900 13.300 1.00 82.49 . 6 969 . HETA O O HOH . 291 . 7.840 13.593 13.240 1.00 36.77 . 6 970 . HETA O O HOH . 277 . 8.436 16.103 13.124 0.50 66.40 . 6 971 . HETA O O HOH . 292 . 20.767 2.758 14.127 0.50 49.50 . 6 972 . HETA O O HOH . 278 . 19.461 3.175 13.236 0.50 43.30 . 6 973 . HETA O O HOH . 293 . 10.600 21.200 12.800 1.00 65.41 . 6 974 . HETA O O HOH . 294 . 17.091 12.037 14.424 1.00 66.30 . 6 975 . HETA O O HOH . 295 . 26.230 1.151 12.982 0.50 42.97 . 6 976 . HETA O O HOH . 296 . 1.000 16.700 13.200 1.00 45.00 . 6 977 . HETA O O HOH . 297 . -1.841 2.626 14.104 1.00 47.47 . 6 978 . HETA O O HOH . 298 . 8.200 19.886 13.338 1.00 59.62 . 6 979 . HETA O O HOH . 299 . 3.947 18.704 13.926 0.50 87.22 . 6 980 . HETA O O HOH . 301 . 3.000 8.250 14.500 1.00 39.38 . 6 981 . HETA O O HOH . 306 . 23.669 1.157 13.223 1.00 49.56 . 6 982 . HETA O O HOH . 307 . 6.706 17.656 14.200 1.00 62.44 . 6 983 . HETA O O HOH . 308 . -10.436 21.800 14.703 1.00 82.89 . 6 984 . HETA O O HOH . 302 . 21.660 8.100 14.400 1.00 78.85 . 6 985 . HETA O O HOH . 303 . 16.002 14.165 14.204 0.50 36.21 . 6 986 . HETA O O HOH . 311 . 18.624 9.971 14.472 1.00 68.09 . 6 987 . HETA O O HOH . 312 . 12.345 18.363 14.320 1.00 61.52 . 6 988 . HETA O O HOH . 314 . 15.375 13.331 15.234 0.50 38.87 . 6 989 . HETA O O HOH . 315 . 8.900 16.074 15.111 0.50 56.02 . 6 990 . HETA O O HOH . 316 . -8.811 19.800 14.800 1.00 84.33 . 6 991 . HETA O O HOH . 319 . 9.800 20.500 15.000 0.50 37.74 . 6 992 . HETA O O HOH . 321 . -0.629 5.214 14.504 1.00 52.63 . 6 993 . HETA O O HOH . 305 . 0.063 7.371 13.477 0.50 44.43 . 6 994 . HETA O O HOH . 322 . 4.331 21.351 15.200 1.00 48.37 . 6 995 . HETA O O HOH . 324 . 20.471 6.314 15.326 0.50 42.47 . 6 996 . HETA O O HOH . 325 . 15.956 10.347 15.577 1.00 73.09 . 6 997 . HETA O O HOH . 326 . 4.166 16.122 15.117 1.00 64.59 . 6 998 . HETA O O HOH . 331 . -3.496 10.462 15.323 1.00 41.57 . 6 999 . HETA O O HOH . 333 . 22.179 1.588 16.322 1.00 60.14 . 6 1000 . HETA O O HOH . 334 . 7.227 21.575 16.034 1.00 79.51 . 6 1001 . HETA O O HOH . 335 . 24.987 3.024 15.000 0.50 77.50 . 6 1002 . HETA O O HOH . 341 . 0.000 0.000 15.940 0.33 48.19 . 6 1003 . HETA O O HOH . 342 . 2.058 1.124 15.886 0.50 57.48 . 6 1004 . HETA O O HOH . 343 . -1.885 13.663 16.148 1.00 61.43 . 6 1005 . HETA O O HOH . 344 . -3.119 22.865 15.776 1.00 59.24 . 6 1006 . HETA O O HOH . 345 . 19.200 4.000 16.256 1.00 52.18 . 6 1007 . HETA O O HOH . 346 . 14.044 21.773 15.730 0.50 35.08 . 6 1008 . HETA O O HOH . 347 . 1.900 3.400 16.729 1.00 42.63 . 6 1009 . HETA O O HOH . 349 . 14.400 17.800 15.886 0.50 52.96 . 6 1010 . HETA O O HOH . 336 . 13.700 15.600 15.000 1.00 65.01 . 6 1011 . HETA O O HOH . 351 . 2.100 6.200 15.800 1.00 73.63 . 6 1012 . HETA O O HOH . 352 . 13.105 18.675 16.692 0.50 57.75 . 6 1013 . HETA O O HOH . 355 . 5.384 1.947 16.328 1.00 52.83 . 6 1014 . HETA O O HOH . 356 . 19.387 1.649 16.538 1.00 38.74 . 6 1015 . HETA O O HOH . 357 . 6.570 18.429 16.505 1.00 50.65 . 6 1016 . HETA O O HOH . 358 . -11.760 21.100 16.700 0.50 40.14 . 6 1017 . HETA O O HOH . 359 . 18.269 7.536 16.565 1.00 60.44 . 6 1018 . HETA O O HOH . 350 . 16.961 12.601 17.169 1.00 81.43 . 6 1019 . HETA O O HOH . 354 . 19.266 10.576 17.790 1.00 63.02 . 6 1020 . HETA O O HOH . 361 . -2.564 5.638 17.137 1.00 48.33 . 6 1021 . HETA O O HOH . 362 . -3.814 12.169 17.184 1.00 40.38 . 6 1022 . HETA O O HOH . 363 . 21.336 8.539 16.849 1.00 46.39 . 6 1023 . HETA O O HOH . 364 . 11.361 23.312 16.935 1.00 56.56 . 6 1024 . HETA O O HOH . 365 . 11.482 20.115 16.180 0.50 36.42 . 6 1025 . HETA O O HOH . 366 . 10.431 19.608 16.704 0.50 61.59 . 6 1026 . HETA O O HOH . 367 . -0.459 10.100 16.800 1.00 96.03 . 6 1027 . HETA O O HOH . 368 . -5.600 22.740 16.755 0.50 60.98 . 6 1028 . HETA O O HOH . 369 . 22.701 4.882 16.533 0.50 59.04 . 6 1029 . HETA O O HOH . 360 . -0.559 7.125 16.712 1.00 55.39 . 6 1030 . HETA O O HOH . 370 . 22.349 3.895 16.628 0.50 44.55 . 6 1031 . HETA O O HOH . 379 . 24.254 2.529 17.221 0.50 64.98 . 6 1032 . HETA O O HOH . 371 . -8.270 20.622 17.537 0.50 29.13 . 6 1033 . HETA O O HOH . 376 . -7.614 21.771 17.400 0.50 39.65 . 6 1034 . HETA O O HOH . 372 . 17.313 15.074 17.581 1.00 53.72 . 6 1035 . HETA O O HOH . 374 . -1.700 21.227 17.206 1.00 50.32 . 6 1036 . HETA O O HOH . 375 . 16.509 9.562 17.812 1.00 54.16 . 6 1037 . HETA O O HOH . 377 . -7.800 16.300 17.668 1.00 75.77 . 6 1038 . HETA O O HOH . 381 . 4.677 20.377 17.882 1.00 49.25 . 6 1039 . HETA O O HOH . 382 . 17.535 3.747 17.792 1.00 51.88 . 6 1040 . HETA O O HOH . 383 . -2.265 8.874 17.970 1.00 48.81 . 6 1041 . HETA O O HOH . 386 . -8.894 18.338 17.943 1.00 51.71 . 6 1042 . HETA O O HOH . 387 . 0.500 3.000 18.600 0.50 35.00 . 6 1043 . HETA O O HOH . 388 . 6.000 4.100 17.800 1.00 50.00 . 6 1044 . HETA O O HOH . 390 . 2.700 3.900 19.000 0.50 40.00 . 6 1045 . HETA O O HOH . 391 . 2.992 5.257 18.400 0.50 40.00 . 6 1046 . HETA O O HOH . 389 . 22.320 6.616 18.376 1.00 76.30 . 6 1047 . HETA O O HOH . 378 . 14.300 15.147 17.400 0.50 41.41 . 6 1048 . HETA O O HOH . 392 . 12.379 14.000 18.485 1.00 69.21 . 6 1049 . HETA O O HOH . 394 . 26.585 1.034 18.302 1.00 72.39 . 6 1050 . HETA O O HOH . 395 . 15.048 0.586 18.649 0.50 27.91 . 6 1051 . HETA O O HOH . 396 . 24.664 3.165 18.640 0.50 55.98 . 6 1052 . HETA O O HOH . 397 . 16.000 6.400 18.500 1.00 75.03 . 6 1053 . HETA O O HOH . 401 . -4.837 15.671 19.009 1.00 33.67 . 6 1054 . HETA O O HOH . 402 . -1.199 22.838 19.138 1.00 36.10 . 6 1055 . HETA O O HOH . 403 . 1.686 21.194 18.890 1.00 36.62 . 6 1056 . HETA O O HOH . 404 . 7.587 19.898 18.900 1.00 74.10 . 6 1057 . HETA O O HOH . 405 . 23.636 0.400 18.433 0.50 38.58 . 6 1058 . HETA O O HOH . 407 . 7.200 0.000 19.364 1.00 80.00 . 6 1059 . HETA O O HOH . 408 . 12.325 20.187 18.584 1.00 76.30 . 6 1060 . HETA O O HOH . 409 . 8.868 21.918 18.717 1.00 88.44 . 6 1061 . HETA O O HOH . 411 . -5.300 12.855 19.148 1.00 51.00 . 6 1062 . HETA O O HOH . 412 . 4.000 0.889 19.161 1.00 56.19 . 6 1063 . HETA O O HOH . 413 . 11.500 16.200 18.500 1.00 54.59 . 6 1064 . HETA O O HOH . 414 . 15.033 14.600 19.135 0.50 40.58 . 6 1065 . HETA O O HOH . 415 . 16.700 11.300 19.500 0.50 53.18 . 6 1066 . HETA O O HOH . 421 . 4.304 23.913 8.300 1.00 56.36 . 6 1067 . HETA O O HOH . 422 . 17.595 8.307 19.856 1.00 43.95 . 6 1068 . HETA O O HOH . 423 . 8.460 17.052 19.897 1.00 58.87 . 6 1069 . HETA O O HOH . 424 . 11.600 18.400 20.000 1.00 60.00 . 6 1070 . HETA O O HOH . 425 . -9.409 23.116 19.633 1.00 66.30 . 6 1071 . HETA O O HOH . 428 . 7.200 3.000 19.668 1.00 79.22 . 6 1072 . HETA O O HOH . 429 . 21.000 4.000 19.956 1.00 59.41 . 6 1073 . HETA O O HOH . 420 . -0.800 4.800 19.700 1.00 50.00 . 6 1074 . HETA O O HOH . 431 . 13.592 4.017 20.054 1.00 43.20 . 6 1075 . HETA O O HOH . 432 . -0.400 2.600 20.000 0.50 40.00 . 6 1076 . HETA O O HOH . 433 . 19.480 6.217 19.797 1.00 62.99 . 6 1077 . HETA O O HOH . 435 . 20.876 1.574 20.116 0.50 41.62 . 6 1078 . HETA O O HOH . 437 . 18.870 3.203 20.295 1.00 65.25 . 6 1079 . HETA O O HOH . 438 . 22.043 8.448 20.602 0.50 38.02 . 6 1080 . HETA O O HOH . 439 . 15.420 7.740 20.813 1.00 61.77 . 6 1081 . HETA O O HOH . 441 . 14.400 19.900 20.800 1.00 46.45 . 6 1082 . HETA O O HOH . 442 . 8.900 4.300 20.900 1.00 66.62 . 6 1083 . HETA O O HOH . 443 . 12.900 7.700 20.600 1.00 50.81 . 6 1084 . HETA O O HOH . 444 . 23.373 3.907 20.784 0.50 37.81 . 6 1085 . HETA O O HOH . 445 . 22.600 5.200 21.000 0.50 50.00 . 6 1086 . HETA O O HOH . 446 . 11.000 20.300 21.100 0.50 50.00 . 6 1087 . HETA O O HOH . 447 . 3.848 22.050 20.436 1.00 73.68 . 6 1088 . HETA O O HOH . 448 . 15.900 13.400 20.500 0.50 37.02 . 6 1089 . HETA O O HOH . 449 . 15.000 15.900 20.409 0.50 51.72 . 6 1090 . HETA O O HOH . 451 . -5.648 12.110 21.371 1.00 36.62 . 6 1091 . HETA O O HOH . 453 . -3.499 9.530 21.143 1.00 58.40 . 6 1092 . HETA O O HOH . 452 . 11.455 5.672 21.400 0.50 45.30 . 6 1093 . HETA O O HOH . 455 . 19.300 11.200 21.251 1.00 93.71 . 6 1094 . HETA O O HOH . 456 . 12.867 15.311 21.383 1.00 104.59 . 6 1095 . HETA O O HOH . 450 . 16.200 18.500 20.516 0.50 57.42 . 6 1096 . HETA O O HOH . 459 . 17.900 14.200 21.400 0.50 54.11 . 6 1097 . HETA O O HOH . 461 . -2.438 17.554 21.488 1.00 27.54 . 6 1098 . HETA O O HOH . 462 . 2.426 2.789 21.667 0.50 37.21 . 6 1099 . HETA O O HOH . 473 . 5.591 3.514 22.644 1.00 66.58 . 6 1100 . HETA O O HOH . 474 . 21.490 9.784 21.789 0.50 37.24 . 6 1101 . HETA O O HOH . 475 . 22.459 7.099 21.906 0.50 54.11 . 6 1102 . HETA O O HOH . 476 . 23.362 5.246 22.116 0.50 53.14 . 6 1103 . HETA O O HOH . 477 . 10.026 5.995 22.154 0.50 36.85 . 6 1104 . HETA O O HOH . 481 . 16.230 16.756 22.900 1.00 51.60 . 6 1105 . HETA O O HOH . 482 . 7.950 1.500 22.400 1.00 74.32 . 6 1106 . HETA O O HOH . 484 . 0.000 0.000 22.203 0.33 26.53 . 6 1107 . HETA O O HOH . 485 . 6.000 0.331 22.809 1.00 81.99 . 6 1108 . HETA O O HOH . 486 . 2.400 1.900 22.950 0.50 53.75 . 6 1109 . HETA O O HOH . 487 . 16.826 9.360 22.915 1.00 64.50 . 6 1110 . HETA O O HOH . 488 . 10.028 0.600 22.667 1.00 50.88 . 6 1111 . HETA O O HOH . 491 . 1.801 22.097 22.791 1.00 33.66 . 6 1112 . HETA O O HOH . 492 . -2.158 10.172 22.900 1.00 34.73 . 6 1113 . HETA O O HOH . 493 . 8.566 22.210 23.275 1.00 52.52 . 6 1114 . HETA O O HOH . 494 . 19.041 7.317 22.965 1.00 45.49 . 6 1115 . HETA O O HOH . 496 . 13.154 17.896 23.121 0.50 58.99 . 6 1116 . HETA O O HOH . 497 . 25.120 2.792 23.670 1.00 49.60 . 6 1117 . HETA O O HOH . 498 . 0.848 2.630 23.300 0.50 51.96 . 6 1118 . HETA O O HOH . 501 . 12.799 4.914 23.300 1.00 45.19 . 6 1119 . HETA O O HOH . 502 . 14.100 1.511 23.000 1.00 54.91 . 6 1120 . HETA O O HOH . 503 . 18.000 5.200 23.400 0.50 40.00 . 6 1121 . HETA O O HOH . 504 . 20.460 5.246 23.195 0.50 42.74 . 6 1122 . HETA O O HOH . 505 . 18.500 13.238 23.926 0.50 60.34 . 6 1123 . HETA O O HOH . 506 . 9.469 4.007 23.263 0.50 65.39 . 6 1124 . HETA O O HOH . 511 . 3.330 4.805 23.757 1.00 24.03 . 6 1125 . HETA O O HOH . 512 . -6.414 11.027 24.091 1.00 36.40 . 6 1126 . HETA O O HOH . 514 . -1.798 3.543 24.064 1.00 80.64 . 6 1127 . HETA O O HOH . 513 . 1.468 0.225 24.184 1.00 35.46 . 6 1128 . HETA O O HOH . 515 . -12.014 22.141 24.296 1.00 66.63 . 6 1129 . HETA O O HOH . 516 . 13.052 19.509 23.128 0.50 62.84 . 6 1130 . HETA O O HOH . 517 . -9.519 22.726 24.412 1.00 71.89 . 6 1131 . HETA O O HOH . 521 . 9.900 22.890 25.259 1.00 65.26 . 6 1132 . HETA O O HOH . 522 . 16.495 17.126 26.000 1.00 40.00 . 6 1133 . HETA O O HOH . 524 . 21.700 5.400 24.514 0.50 50.22 . 6 1134 . HETA O O HOH . 525 . 6.642 20.679 24.898 1.00 58.56 . 6 1135 . HETA O O HOH . 526 . 20.692 8.311 24.457 0.50 48.03 . 6 1136 . HETA O O HOH . 531 . -1.763 20.077 25.007 1.00 21.36 . 6 1137 . HETA O O HOH . 532 . -8.670 18.367 25.265 1.00 27.41 . 6 1138 . HETA O O HOH . 533 . 7.700 4.223 25.055 1.00 33.74 . 6 1139 . HETA O O HOH . 535 . 19.581 11.070 25.093 1.00 65.09 . 6 1140 . HETA O O HOH . 536 . -2.718 10.300 25.150 1.00 73.39 . 6 1141 . HETA O O HOH . 537 . 22.450 8.700 25.159 0.50 48.15 . 6 1142 . HETA O O HOH . 541 . -1.293 22.963 25.513 1.00 29.91 . 6 1143 . HETA O O HOH . 542 . 12.210 21.699 25.848 0.50 44.27 . 6 1144 . HETA O O HOH . 527 . 11.500 21.600 24.157 0.50 70.69 . 6 1145 . HETA O O HOH . 544 . 25.803 0.095 26.600 1.00 56.59 . 6 1146 . HETA O O HOH . 545 . 23.392 1.295 25.732 1.00 48.54 . 6 1147 . HETA O O HOH . 546 . 12.194 3.114 25.000 1.00 76.30 . 6 1148 . HETA O O HOH . 551 . 4.708 1.340 26.039 1.00 30.59 . 6 1149 . HETA O O HOH . 552 . 14.388 19.737 25.636 1.00 64.76 . 6 1150 . HETA O O HOH . 561 . 5.419 3.667 26.434 1.00 31.12 . 6 1151 . HETA O O HOH . 562 . 23.512 4.500 26.629 1.00 66.30 . 6 1152 . HETA O O HOH . 563 . -10.096 20.400 26.037 1.00 73.01 . 6 1153 . HETA O O HOH . 571 . -9.600 23.170 26.887 1.00 62.82 . 6 1154 . HETA O O HOH . 572 . 16.389 14.064 27.171 1.00 74.53 . 6 1155 . HETA O O HOH . 574 . 18.700 14.000 26.532 1.00 79.38 . 6 1156 . HETA O O HOH . 582 . 10.926 10.684 26.940 1.00 44.80 . 6 1157 . HETA O O HOH . 583 . 12.500 21.800 27.254 0.50 47.63 . 6 1158 . HETA O O HOH . 581 . 15.038 21.545 5.268 1.00 55.92 . 6 1159 . HETA O O HOH . 591 . -1.739 18.453 27.705 1.00 12.21 . 6 1160 . HETA O O HOH . 592 . 27.000 1.000 28.300 1.00 70.92 . 6 1161 . HETA O O HOH . 593 . 20.879 8.934 27.397 0.50 49.09 . 6 1162 . HETA O O HOH . 601 . 5.301 3.962 28.700 0.60 31.54 . 6 1163 . HETA O O HOH . 602 . 13.794 13.317 28.059 1.00 74.41 . 6 1164 . HETA O O HOH . 603 . 6.578 4.370 28.779 0.40 28.91 . 6 1165 . HETA O O HOH . 611 . 19.254 14.024 28.832 1.00 55.11 . 6 1166 . HETA O O HOH . 612 . 14.279 1.568 28.963 1.00 65.08 . 6 1167 . HETA O O HOH . 622 . 14.080 9.849 29.479 1.00 27.58 . 6 1168 . HETA O O HOH . 621 . 23.137 6.636 29.293 0.50 55.90 . 6 1169 . HETA O O HOH . 641 . 18.586 7.949 30.401 0.50 17.96 . 6 1170 . HETA O O HOH . 631 . 10.475 22.332 30.034 1.00 41.35 . 6 1171 . HETA O O HOH . 632 . 14.200 22.300 30.301 1.00 67.11 . 6 1172 . HETA O O HOH . 642 . 4.564 5.544 30.131 1.00 37.24 . 6 1173 . HETA O O HOH . 651 . 0.000 0.000 30.941 0.33 24.09 . 6 1174 . HETA O O HOH . 652 . 3.559 3.107 30.844 1.00 34.61 . 6 1175 . HETA O O HOH . 653 . -1.317 2.461 30.833 1.00 27.74 . 6 1176 . HETA O O HOH . 671 . 6.900 3.468 31.640 1.00 38.60 . 6 1177 . HETA O O HOH . 672 . 1.484 2.379 31.639 1.00 81.34 . 6 1178 . HETA O O HOH . 673 . -11.700 22.918 32.100 1.00 83.01 . 6 1179 . HETA O O HOH . 674 . 12.200 21.561 31.604 1.00 55.36 . 6 1180 . HETA O O HOH . 691 . 25.195 1.527 33.000 1.00 77.73 . 6 1181 . HETA O O HOH . 701 . 11.090 22.753 33.200 1.00 96.30 . 6 1182 . HETA O O HOH . 702 . 3.296 3.651 33.200 1.00 86.30 . 6 1183 . HETA O O HOH . 711 . 24.237 4.743 33.829 1.00 38.87 . 6 1184 . HETA O O HOH . 721 . 6.358 23.611 -0.018 1.00 94.84 . 6 1185 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 4INS #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1989-07-10 3 1994-07-31 3 . . . 1989-07-10 2 1993-07-15 1 . . . 1989-07-10 1 1990-04-15 0 . . 1INS loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.details _database_PDB_rev_record.type 3 4INSB HETATM 2 4INSA HEADER #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 4INS 'HORMONE ' A . B . C . D . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 4INS A 1_555 . 4INS B 1_555 . 4INS C 1_555 . 4INS D 1_555 . 4INS ZN 1_555 . 4INS HOH 1_555 . A A 1_555 . B B 1_555 . C C 1_555 . D D 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? disulf 'disulfide bridge from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.ptnr1_atom_site_id #< not in dictionary _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr2_atom_site_id #< not in dictionary _struct_conn.ptnr2_label_seq_id 1 . CYS A 6 CB . . . CYS A 6 SG . . . 42 6 43 6 2 disulf CYS A 6 SG . . . CYS A 11 SG . . . 43 6 76 11 3 . CYS A 7 CB . . . CYS A 7 SG . . . 48 7 49 7 4 disulf CYS A 7 SG . . . CYS B 7 SG . . . 49 7 227 28 5 . CYS A 11 CB . . . CYS A 11 SG . . . 75 11 76 11 6 . CYS A 20 CB . . . CYS A 20 SG . . . 153 20 154 20 7 disulf CYS A 20 SG . . . CYS B 19 SG . . . 154 20 318 40 8 . CYS B 7 CB . . . CYS B 7 SG . . . 226 28 227 28 9 . CYS B 19 CB . . . CYS B 19 SG . . . 317 40 318 40 10 . CYS C 6 CB . . . CYS C 6 SG . . . 462 6 463 6 11 disulf CYS C 6 SG . . . CYS C 11 SG . . . 463 6 496 11 12 . CYS C 7 CB . . . CYS C 7 SG . . . 468 7 469 7 13 disulf CYS C 7 SG . . . CYS D 7 SG . . . 469 7 643 28 14 . CYS C 11 CB . . . CYS C 11 SG . . . 495 11 496 11 15 . CYS C 20 CB . . . CYS C 20 SG . . . 573 20 574 20 16 disulf CYS C 20 SG . . . CYS D 19 SG . . . 574 20 733 40 17 . CYS D 7 CB . . . CYS D 7 SG . . . 642 28 643 28 18 . CYS D 19 CB . . . CYS D 19 SG . . . 732 40 733 40 #################### # # # STRUCT_CONF # # # #################### loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'From PDB' . HELX_RH_3T_P 'From PDB' . TURN_P 'From PDB' . loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_auth_seq_id _struct_conf.details _struct_conf.beg_label_seq_id _struct_conf.end_label_seq_id helix_A11 HELX_RH_AL_P GLY A 1 ILE A 10 'VAL 203 O H-BONDED TO HOH' 1 10 helix_A12 HELX_RH_3T_P SER A 12 GLU A 17 'CNTCTS MOSTLY GT 3A,NOT IDEAL' 12 17 helix_B11 HELX_RH_AL_P SER B 9 GLY B 20 'CYS 67 GLY 68, 3(10) CONTACTS' 30 41 helix_A21 HELX_RH_AL_P GLY C 1 ILE C 10 'NOT IDEAL ALPH,SOME PI CNTCTS' 1 10 helix_A22 HELX_RH_3T_P SER C 12 GLU C 17 'CNTCTS MOSTLY GT 3A,NOT IDEAL' 12 17 helix_B21 HELX_RH_AL_P SER D 9 GLY D 20 'CYS 67,GLY 68, 3(10) CONTACTS' 30 41 turn_1B1 TURN_P CYS B 19 ARG B 22 ' ' 40 43 turn_1B2 TURN_P GLY B 20 GLY B 23 ' ' 41 44 turn_2B1 TURN_P CYS D 19 ARG D 22 ' ' 40 43 turn_2B2 TURN_P GLY D 20 GLY D 23 ' ' 41 44 #################### # # # STRUCT_SITE # # # #################### loop_ _struct_site.id _struct_site.details D1 ? D2 ? H1 ? H2 ? SI1 ? SI2 ? loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_seq_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 D1 VAL B 12 33 . 1_555 . 2 D1 TYR B 16 37 . 1_555 . 3 D1 PHE B 24 45 . 1_555 . 4 D1 PHE B 25 46 . 1_555 . 5 D1 TYR B 26 47 . 1_555 . 6 D2 VAL D 12 33 . 1_555 . 7 D2 TYR D 16 37 . 1_555 . 8 D2 PHE D 24 45 . 1_555 . 9 D2 PHE D 25 46 . 1_555 . 10 D2 TYR D 26 47 . 1_555 . 11 H1 LEU A 13 13 . 1_555 . 12 H1 TYR A 14 14 . 1_555 . 13 H1 PHE B 1 22 . 1_555 . 14 H1 GLU B 13 34 . 1_555 . 15 H1 ALA B 14 35 . 1_555 . 16 H1 LEU B 17 38 . 1_555 . 17 H1 VAL B 18 39 . 1_555 . 18 H2 LEU C 13 13 . 1_555 . 19 H2 TYR C 14 14 . 1_555 . 20 H2 PHE D 1 22 . 1_555 . 21 H2 GLU D 13 34 . 1_555 . 22 H2 ALA D 14 35 . 1_555 . 23 H2 LEU D 17 38 . 1_555 . 24 H2 VAL D 18 39 . 1_555 . 25 SI1 GLY A 1 1 . 1_555 . 26 SI1 GLU A 4 4 . 1_555 . 27 SI1 GLN A 5 5 . 1_555 . 28 SI1 CYS A 7 7 . 1_555 . 29 SI1 TYR A 19 19 . 1_555 . 30 SI1 ASN A 21 21 . 1_555 . 31 SI1 CYS B 7 28 . 1_555 . 32 SI2 GLY C 1 1 . 1_555 . 33 SI2 GLU C 4 4 . 1_555 . 34 SI2 GLN C 5 5 . 1_555 . 35 SI2 CYS C 7 7 . 1_555 . 36 SI2 TYR C 19 19 . 1_555 . 37 SI2 ASN C 21 21 . 1_555 . 38 SI2 CYS D 7 28 . 1_555 . ################ # # # STRUCT_SHEET # # # ################ loop_ _struct_sheet.id _struct_sheet.number_strands B 2 loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_auth_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_auth_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_auth_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_auth_seq_id _struct_sheet_hbond.range_2_end_label_atom_id _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_2_end_label_seq_id B 1_B 2_B 26 O 24 N 26 O 24 N 47 45 47 45 loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense B 1_B 2_B 1 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_auth_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_seq_id B 1_B PHE B 24 TYR B 26 45 47 B 2_B PHE D 24 TYR D 26 45 47 ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 4INS '_struct_conn.ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 4INS '_struct_conn.ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.3.3 27 Jan 97 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # http://ndbserver.rutgers.edu/software # # # # Please report problems to: # # yaya@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 167;# specified by PDB = 167 # FTNOTE records parsed = 11;# specified by PDB = 11 # HET records parsed = 2;# specified by PDB = 2 # HELIX records parsed = 6;# specified by PDB = 6 # SHEET records parsed = 2;# specified by PDB = 2 # TURN records parsed = 4;# specified by PDB = 4 # SITE records parsed = 12;# specified by PDB = 12 # AT+HET records parsed = 1181;# specified by PDB = 1181 # TER records parsed = 4;# specified by PDB = 4 # CONECT records parsed = 12;# specified by PDB = 12 # SEQRES records parsed = 10;# specified by PDB = 10 # Total of 1446 records processed from PDB file # DATABASE_PDB_REMARK: Only text in columns 12-70 retained # STRUCT_NCS_OPER: Domain information needed # PUBL_MANUSCRIPT_INCL: Tokens _struct_conn.ptnrn_atom_site_id used