HEADER HORMONE 10-JUL-89 4INS TITLE Insulin COMPND Insulin SOURCE Pig (Sus scrofa) AUTHOR G.G.Dodson,E.J.Dodson,D.C.Hodgkin,N.W.Isaacs,M.Vijayan REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH E.N.Baker,T.L.Blundell,J.F.Cutfield,S.M.Cutfield, REMARK 1 AUTH 2 E.J.Dodson,G.G.Dodson,D.M.Crowfoot Hodgkin, REMARK 1 AUTH 3 R.E.Hubbard,N.W.Isaacs,C.D.Reynolds,K.Sakabe, REMARK 1 AUTH 4 N.Sakabe,N.M.Vijayan REMARK 1 TITL The Structure Of 2zn Pig Insulin Crystals At 1.5 REMARK 1 TITL 2 Angstroms Resolution REMARK 1 REF PHILOS.TRANS.R.SOC.LONDON, V. 319 369 1988 REMARK 1 REF 2 SER.B REMARK 1 REFN ASTM PTRBAE UK ISSN 0080-4622 441 REMARK 1 REFERENCE 2 REMARK 1 AUTH J.Bordas,G.G.Dodson,H.Grewe,M.H.J.Koch,B.Krebs, REMARK 1 AUTH 2 J.Randall REMARK 1 TITL A Comparative Assessment Of The Zinc-protein REMARK 1 TITL 2 Coordination In 2Zn-insulin As Determined By X-ray REMARK 1 TITL 3 Absorption Fine Structure (EXAFS) And X-ray REMARK 1 TITL 4 Crystallography REMARK 1 REF PROC.R.SOC.LONDON,SER.B V. 219 21 1983 REMARK 1 REFN ASTM PRLBA4 UK ISSN 0080-4649 338 REMARK 1 REFERENCE 3 REMARK 1 AUTH E.J.Dodson,G.G.Dodson,D.C.Hodgkin,C.D.Reynolds REMARK 1 TITL Structural Relationships In The Two-zinc Insulin REMARK 1 TITL 2 Hexamer REMARK 1 REF CAN.J.BIOCHEM. V. 57 469 1979 REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 REMARK 1 REFERENCE 4 REMARK 1 AUTH N.W.Isaacs,R.C.Agarwal REMARK 1 TITL Experience With Fast Fourier Least Squares In The REMARK 1 TITL 2 Refinement Of The Crystal Structure Of Rhombohedral REMARK 1 TITL 3 2-Zinc Insulin At 1.5 Angstroms Resolution REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 34 782 1978 REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 REMARK 1 REFERENCE 5 REMARK 1 AUTH G.Bentley,G.Dodson,A.Lewitova REMARK 1 TITL Rhombohedral Insulin Crystal Transformation REMARK 1 REF J.MOL.BIOL. V. 126 871 1978 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 REMARK 1 REFERENCE 6 REMARK 1 AUTH E.J.Dodson,N.W.Isaacs,J.S.Rollett REMARK 1 TITL A Method For Fitting Satisfactory Models To Sets Of REMARK 1 TITL 2 Atomic Positions In Protein Structure Refinements REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 32 311 1976 REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 REMARK 1 REFERENCE 7 REMARK 1 AUTH D.C.Hodgkin REMARK 1 TITL Varieties Of Insulin REMARK 1 REF J.ENDOCRINOL. V. 63 1 1974 REMARK 1 REFN ASTM JOENAK UK ISSN 0022-0795 907 REMARK 1 REFERENCE 8 REMARK 1 AUTH D.C.Hodgkin REMARK 1 TITL The Structure Of Insulin REMARK 1 REF DAN.TIDSSKR.FARM. V. 46 1 1972 REMARK 1 REFN ASTM DTFAAN DK ISSN 0011-6513 168 REMARK 1 REFERENCE 9 REMARK 1 AUTH T.Blundell,G.Dodson,D.Hodgkin,D.Mercola REMARK 1 TITL Insulin. The Structure In The Crystal And Its REMARK 1 TITL 2 Reflection In Chemistry And Biology REMARK 1 REF ADV.PROTEIN CHEM. V. 26 279 1972 REMARK 1 REFN ASTM APCHA2 US ISSN 0065-3233 433 REMARK 1 REFERENCE 10 REMARK 1 AUTH T.L.Blundell,J.F.Cutfield,E.J.Dodson,G.G.Dodson, REMARK 1 AUTH 2 D.C.Hodgkin,D.A.Mercola REMARK 1 TITL The Crystal Structure Of Rhombohedral 2 Zinc REMARK 1 TITL 2 Insulin REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 233 1972 REMARK 1 REF 2 QUANT.BIOL. REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 REMARK 1 REFERENCE 11 REMARK 1 AUTH T.L.Blundell,J.F.Cutfield,S.M.Cutfield,E.J.Dodson, REMARK 1 AUTH 2 G.G.Dodson,D.C.Hodgkin,D.A.Mercola,M.Vijayan REMARK 1 TITL Atomic Positions In Rhombohedral 2-Zinc Insulin REMARK 1 TITL 2 Crystals REMARK 1 REF NATURE V. 231 506 1971 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 REMARK 1 REFERENCE 12 REMARK 1 AUTH T.L.Blundell,G.G.Dodson,E.Dodson,D.C.Hodgkin, REMARK 1 AUTH 2 M.Vijayan REMARK 1 TITL X-Ray Analysis And The Structure Of Insulin REMARK 1 REF RECENT PROG.HORM.RES. V. 27 1 1971 REMARK 1 REFN ASTM RPHRA6 US ISSN 0079-9963 908 REMARK 1 REFERENCE 13 REMARK 1 AUTH E.N.Baker,G.Dodson REMARK 1 TITL X-ray Diffraction Data On Some Crystalline REMARK 1 TITL 2 Varieties Of Insulin REMARK 1 REF J.MOL.BIOL. V. 54 605 1970 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 REMARK 1 REFERENCE 14 REMARK 1 AUTH M.J.Adams,T.L.Blundell,E.J.Dodson,G.G.Dodson, REMARK 1 AUTH 2 M.Vijayan,E.N.Baker,M.M.Harding,D.C.Hodgkin, REMARK 1 AUTH 3 B.Rimmer,S.Sheat REMARK 1 TITL Structure Of Rhombohedral 2 Zinc Insulin Crystals REMARK 1 REF NATURE V. 224 491 1969 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 REMARK 1 REFERENCE 15 REMARK 1 EDIT M.O.Dayhoff REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 187 1972 REMARK 1 REF 2 AND STRUCTURE (DATA SECTION) REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER REMARK 1 PUBL 2 SPRING,MD. REMARK 1 REFN ISBN 0-912466-02-2 435 REMARK 2 REMARK 2 RESOLUTION. 1.5 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R REMARK 3 VALUE IS 0.153. THE RMS DEVIATION FROM IDEALITY OF THE REMARK 3 BOND LENGTHS IS 0.005 ANGSTROMS. THE RMS DEVIATION FROM REMARK 3 IDEALITY OF THE BOND ANGLES IS 5.9 DEGREES. REMARK 4 REMARK 4 SOLVENT MOLECULES ARE INCLUDED IN THE REFINEMENT REMARK 4 CALCULATIONS. A COMPLETE SET OF SOLVENT COORDINATES IS REMARK 4 INCLUDED IN THIS ENTRY. REMARK 5 REMARK 5 THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT OF INSULIN CONSISTS OF REMARK 5 TWO INSULIN MOLECULES EACH CONSISTING OF TWO CHAINS. THIS REMARK 5 ENTRY PRESENTS COORDINATES FOR MOLECULES I (CHAIN REMARK 5 INDICATORS *A* AND *B*) AND II (CHAIN INDICATORS *C* AND REMARK 5 *D*). THE QUASI-TWO-FOLD AXIS THAT TRANSFORMS MOLECULE I REMARK 5 INTO MOLECULE II IS GIVEN IN THE *MTRIX* RECORDS BELOW. REMARK 5 APPLYING THE THREE-FOLD CRYSTALLOGRAPHIC AXIS YIELDS A REMARK 5 HEXAMER AROUND THE AXIS. THERE ARE TWO ZINC IONS SITUATED REMARK 5 ON THIS THREE-FOLD AXIS. COORDINATES FOR THE ZINC IONS AND REMARK 5 SOME WATER MOLECULES ARE INCLUDED BELOW WITH A BLANK CHAIN REMARK 5 INDICATOR. REMARK 6 REMARK 6 SITES *D1* AND *D2* ARE THE DIMER-FORMING RESIDUES IN REMARK 6 MOLECULES I AND II RESPECTIVELY. SITES *H1* AND *H2* ARE REMARK 6 THE HEXAMER-FORMING RESIDUES IN MOLECULES I AND II REMARK 6 RESPECTIVELY. SITES *SI1* AND *SI2* ARE THE REMARK 6 SURFACE-INVARIANT RESIDUES IN MOLECULES I AND II, REMARK 6 RESPECTIVELY, THAT ARE NOT INVOLVED IN DIMERIZATION. REMARK 6 RESIDUE GLU A 4 IS INVARIANT AS A CARBOXYLIC ACID. RESIDUES REMARK 6 HIS B 5 AND ARG B22 ARE INVARIANT IN INSULINS OF HIGH REMARK 6 POTENCY ONLY. REMARK 7 REMARK 7 THERE ARE TWO COORDINATION SITES IN THE HEXAMER. SITE REMARK 7 *ZN1* COMPRISES RESIDUE HIS B 10 AND WATER HOH 4201 AND REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE REMARK 7 *ZN2* COMPRISES RESIDUE HIS D 10 AND WATER HOH 4513 AND REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE REMARK 7 *ZN1* IS OCTAHEDRALLY COORDINATED AROUND ZN1 AND SITE *ZN2* REMARK 7 IS OCTAHEDRALLY COORDINATED AROUND ZN2. THE TWO SITES ARE REMARK 7 VERY SIMILAR. BECAUSE THE COORDINATES OF THE REMARK 7 SYMMETRY-RELATED ATOMS ARE NOT INCLUDED IN THIS ENTRY THE REMARK 7 COMPLETE CONNECTIVITY OF ATOMS ZN1 AND ZN2 CANNOT BE REMARK 7 SPECIFIED. PARTIAL CONNECTIVITY IS GIVEN BY REMARK 7 CONECT 247 245 246 832 REMARK 7 CONECT 661 659 660 833 REMARK 7 CONECT 832 247 851 ... ... ... ... REMARK 7 CONECT 833 661 895 ... ... ... ... REMARK 7 CONECT 851 832 REMARK 7 CONECT 895 833 REMARK 7 . REMARK 7 . REMARK 7 . REMARK 8 REMARK 8 SOME RESIDUES ARE APPARENTLY DISORDERED BUT DIFFICULT TO REMARK 8 DESCRIBE IN TERMS OF ATOMIC POSITIONS. ALA B 30 IS ONE OF REMARK 8 THESE RESIDUES. REMARK 9 REMARK 9 CORRECTION. CORRECT DEPOSITION DATE ON HEADER RECORD. REMARK 9 15-JUL-93. REMARK 10 REMARK 10 CORRECTION. MOVE RESIDUE NUMBERS FOR HOH ATOMS TO THE REMARK 10 CORRECT COLUMNS. 31-JUL-94. REMARK 960 REMARK 960 EMBEDDED CIF REMARK 960 REMARK 960 ################################################### REMARK 960 # # REMARK 960 # Converted from PDB format to CIF format by # REMARK 960 # pdb2cif version 2.4.3 15 Jul 2005 # REMARK 960 # by # REMARK 960 # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # REMARK 960 # # REMARK 960 # http://www.bernstein-plus-sons.com/software # REMARK 960 # /pdb2cif # REMARK 960 # *** See the remarks at the end of this *** # REMARK 960 # *** file for information on conversion *** # REMARK 960 # *** of this entry and on the program *** # REMARK 960 # *** pdb2cif *** # REMARK 960 # Please report problems to: # REMARK 960 # pdb2cif@bernstein-plus-sons.com # REMARK 960 ################################################### REMARK 960 REMARK 960 REMARK 960 data_4INS REMARK 960 REMARK 960 _entry.id 4INS REMARK 960 REMARK 960 REMARK 960 REMARK 960 ################## REMARK 960 # # REMARK 960 # STRUCT # REMARK 960 # # REMARK 960 ################## REMARK 960 REMARK 960 loop_ REMARK 960 _struct.entry_id REMARK 960 4INS REMARK 960 _reflns.entry_id 4INS REMARK 960 _cell.entry_id 4INS REMARK 960 _cell.volume 258726.0 REMARK 960 _cell.details ? REMARK 960 _symmetry.entry_id 4INS REMARK 960 _audit.revision_id 4INSB REMARK 960 _audit.creation_date 1989-07-10 REMARK 960 ;\ REMARK 960 1993-07-15 PDB revision 4INSA REMARK 960 1994-07-31 PDB revision 4INSB REMARK 960 2005-07-15 Converted to mmCIF format by pdb2cif.pl 2.4.3 REMARK 960 ; REMARK 960 ########################## REMARK 960 # # REMARK 960 # ENTITY_POLY_SEQ # REMARK 960 # # REMARK 960 ########################## REMARK 960 REMARK 960 loop_ REMARK 960 _entity.id REMARK 960 _entity.details REMARK 960 2 REMARK 960 ;\ REMARK 960 Protein chain: B, D REMARK 960 ; REMARK 960 5 'het group ZN' REMARK 960 6 HOH REMARK 960 REMARK 960 loop_ REMARK 960 _chem_comp.id REMARK 960 _chem_comp.formula REMARK 960 _chem_comp.name REMARK 960 HOH REMARK 960 ;\ REMARK 960 350(H2 O1) REMARK 960 ; REMARK 960 ;\ REMARK 960 REMARK 960 ; REMARK 960 ALA 'C3 H7 N1 O2' Alanine REMARK 960 ARG 'C6 H14 N4 O2' Arginine REMARK 960 ASN 'C4 H8 N2 O3' Asparagine REMARK 960 CYS 'C3 H7 N1 O2 S1' REMARK 960 Cysteine REMARK 960 GLN 'C5 H10 N2 O3' Glutamine REMARK 960 GLU 'C5 H9 N1 O4' 'Glutamic acid' REMARK 960 GLY 'C2 H5 N1 O2' Glycine REMARK 960 HIS 'C6 H9 N3 O2' Histidine REMARK 960 ILE 'C6 H13 N1 O2' Isoleucine REMARK 960 LEU 'C6 H13 N1 O2' Leucine REMARK 960 LYS 'C6 H14 N2 O2' Lysine REMARK 960 PHE 'C9 H11 N1 O2' Phenylalanine REMARK 960 PRO 'C5 H9 N1 O2' Proline REMARK 960 SER 'C3 H7 N1 O3' Serine REMARK 960 THR 'C4 H9 N1 O3' Threonine REMARK 960 TYR 'C9 H11 N1 O3' Tyrosine REMARK 960 VAL 'C5 H11 N1 O2' V aline REMARK 960 REMARK 960 REMARK 960 REMARK 960 ###################### REMARK 960 # # REMARK 960 # ATOM_SITES # REMARK 960 # # REMARK 960 ###################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _database_pdb_matrix.entry_id REMARK 960 4INS REMARK 960 REMARK 960 loop_ REMARK 960 _atom_sites.entry_id REMARK 960 _atom_sites.cartn_transform_axes REMARK 960 4INS REMARK 960 'See _atom_sites.fract_transf_matrix[i][j]' REMARK 960 REMARK 960 loop_ REMARK 960 _struct_ncs_oper.id REMARK 960 _struct_ncs_oper.code REMARK 960 _struct_ncs_oper.matrix[1][1] REMARK 960 _struct_ncs_oper.matrix[1][2] REMARK 960 _struct_ncs_oper.matrix[1][3] REMARK 960 _struct_ncs_oper.vector[1] REMARK 960 _struct_ncs_oper.matrix[2][1] REMARK 960 _struct_ncs_oper.matrix[2][2] REMARK 960 _struct_ncs_oper.matrix[2][3] REMARK 960 _struct_ncs_oper.vector[2] REMARK 960 _struct_ncs_oper.matrix[3][1] REMARK 960 _struct_ncs_oper.matrix[3][2] REMARK 960 _struct_ncs_oper.matrix[3][3] REMARK 960 _struct_ncs_oper.vector[3] REMARK 960 1 given REMARK 960 -0.878620 -0.476960 0.023050 0.00000 REMARK 960 -0.477430 0.878370 -0.022860 0.00000 REMARK 960 -0.009350 -0.031090 -0.999470 0.00000 REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # ATOM_SITES_ALT # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _atom_sites_alt.id REMARK 960 _atom_sites_alt.details REMARK 960 B ? REMARK 960 REMARK 960 REMARK 960 REMARK 960 ###################### REMARK 960 # # REMARK 960 # ATOM_SITES_FOOTNOTE# REMARK 960 # # REMARK 960 ###################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 _database_2.database_id PDB REMARK 960 loop_ REMARK 960 _database_PDB_rev.num REMARK 960 _database_PDB_rev.date REMARK 960 _database_PDB_rev.mod_type REMARK 960 _database_PDB_rev.status REMARK 960 _database_PDB_rev.replaced_by REMARK 960 _database_PDB_rev.replaces REMARK 960 2 1993-07-15 REMARK 960 1 . . . REMARK 960 1 1990-04-15 REMARK 960 0 . . 1I NS REMARK 960 REMARK 960 loop_ REMARK 960 _database_PDB_rev_record.rev_num REMARK 960 _database_PDB_rev_record.details REMARK 960 _database_PDB_rev_record.type REMARK 960 2 4INSA HEADER REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_BIOL # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_biol.id REMARK 960 A REMARK 960 B REMARK 960 C REMARK 960 D REMARK 960 loop_ REMARK 960 _struct_biol_gen.biol_id REMARK 960 _struct_biol_gen.asym_id REMARK 960 _struct_biol_gen.symmetry REMARK 960 _struct_biol_gen.details REMARK 960 4INS B 1_555 . REMARK 960 4INS C 1_555 . REMARK 960 4INS D 1_555 . REMARK 960 4INS ZN 1_555 . REMARK 960 4INS HOH 1_555 . REMARK 960 A A 1_555 . REMARK 960 B B 1_555 . REMARK 960 C C 1_555 . REMARK 960 D D 1_555 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ############################## REMARK 960 # # REMARK 960 # STRUCT_CONN_TYPE # REMARK 960 # # REMARK 960 ############################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conn_type.id REMARK 960 _struct_conn_type.criteria REMARK 960 _struct_conn_type.reference REMARK 960 saltbr 'salt bridge from PDB entry' ? REMARK 960 hydrog 'hydrogen bond from PDB entry' ? REMARK 960 disulf 'disulfide bridge from PDB entry' ? REMARK 960 REMARK 960 REMARK 960 REMARK 960 ############################## REMARK 960 # # REMARK 960 # STRUCT_CONN # REMARK 960 # # REMARK 960 ############################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conn.id REMARK 960 _struct_conn.conn_type_id REMARK 960 _struct_conn.ptnr1_label_comp_id REMARK 960 _struct_conn.ptnr1_label_asym_id REMARK 960 _struct_conn.ptnr1_auth_seq_id REMARK 960 _struct_conn.ptnr1_label_atom_id REMARK 960 _struct_conn.ptnr1_label_alt_id REMARK 960 _struct_conn.ptnr1_role REMARK 960 _struct_conn.ptnr1_symmetry REMARK 960 _struct_conn.ptnr2_label_comp_id REMARK 960 _struct_conn.ptnr2_label_asym_id REMARK 960 _struct_conn.ptnr2_auth_seq_id REMARK 960 _struct_conn.ptnr2_label_atom_id REMARK 960 _struct_conn.ptnr2_label_alt_id REMARK 960 _struct_conn.ptnr2_role REMARK 960 _struct_conn.ptnr2_symmetry REMARK 960 _struct_conn.pdb2cif_ptnr1_atom_site_id REMARK 960 #< not in dictionary REMARK 960 _struct_conn.ptnr1_label_seq_id REMARK 960 _struct_conn.pdb2cif_ptnr2_atom_site_id REMARK 960 #< not in dictionary REMARK 960 _struct_conn.ptnr2_label_seq_id REMARK 960 2 disulf CYS A 6 SG . . . CYS A 11 REMARK 960 SG REMARK 960 . . . REMARK 960 43 6 76 11 REMARK 960 3 . CYS A 7 CB . . . CYS A 7 REMARK 960 SG REMARK 960 . . . REMARK 960 48 7 49 7 REMARK 960 4 disulf CYS A 7 SG . . . CYS B 7 REMARK 960 SG REMARK 960 . . . REMARK 960 49 7 227 28 REMARK 960 5 . CYS A 11 CB . . . CYS A 11 REMARK 960 SG REMARK 960 . . . REMARK 960 75 11 76 11 REMARK 960 6 . CYS A 20 CB . . . CYS A 20 REMARK 960 SG REMARK 960 . . . REMARK 960 153 20 154 20 REMARK 960 7 disulf CYS A 20 SG . . . CYS B 19 REMARK 960 SG REMARK 960 . . . REMARK 960 154 20 318 40 REMARK 960 8 . CYS B 7 CB . . . CYS B 7 REMARK 960 SG REMARK 960 . . . REMARK 960 226 28 227 28 REMARK 960 9 . CYS B 19 CB . . . CYS B 19 REMARK 960 SG REMARK 960 . . . REMARK 960 317 40 318 40 REMARK 960 10 . CYS C 6 CB . . . CYS C 6 REMARK 960 SG REMARK 960 . . . REMARK 960 462 6 463 6 REMARK 960 11 disulf CYS C 6 SG . . . CYS C 11 REMARK 960 SG REMARK 960 . . . REMARK 960 463 6 496 11 REMARK 960 12 . CYS C 7 CB . . . CYS C 7 REMARK 960 SG REMARK 960 . . . REMARK 960 468 7 469 7 REMARK 960 13 disulf CYS C 7 SG . . . CYS D 7 REMARK 960 SG REMARK 960 . . . REMARK 960 469 7 643 28 REMARK 960 14 . CYS C 11 CB . . . CYS C 11 REMARK 960 SG REMARK 960 . . . REMARK 960 495 11 496 11 REMARK 960 15 . CYS C 20 CB . . . CYS C 20 REMARK 960 SG REMARK 960 . . . REMARK 960 573 20 574 20 REMARK 960 16 disulf CYS C 20 SG . . . CYS D 19 REMARK 960 SG REMARK 960 . . . REMARK 960 574 20 733 40 REMARK 960 17 . CYS D 7 CB . . . CYS D 7 REMARK 960 SG REMARK 960 . . . REMARK 960 642 28 643 28 REMARK 960 18 . CYS D 19 CB . . . CYS D 19 REMARK 960 SG REMARK 960 . . . REMARK 960 732 40 733 40 REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_CONF # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conf_type.id REMARK 960 _struct_conf_type.criteria REMARK 960 _struct_conf_type.reference REMARK 960 HELX_RH_3T_P 'From PDB' . REMARK 960 TURN_P 'From PDB' . REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conf.id REMARK 960 _struct_conf.conf_type_id REMARK 960 _struct_conf.beg_label_comp_id REMARK 960 _struct_conf.beg_label_asym_id REMARK 960 _struct_conf.beg_auth_seq_id REMARK 960 _struct_conf.end_label_comp_id REMARK 960 _struct_conf.end_label_asym_id REMARK 960 _struct_conf.end_auth_seq_id REMARK 960 _struct_conf.details REMARK 960 _struct_conf.beg_label_seq_id REMARK 960 _struct_conf.end_label_seq_id REMARK 960 helix_A12 HELX_RH_3T_P SER A 12 GLU A 17 REMARK 960 'CNTCTS MOSTLY GT 3A,NOT IDEAL' REMARK 960 12 17 REMARK 960 helix_B11 HELX_RH_AL_P SER B 9 GLY B 20 REMARK 960 'CYS 67 GLY 68, 3(10) CONTACTS' REMARK 960 30 41 REMARK 960 helix_A21 HELX_RH_AL_P GLY C 1 ILE C 10 REMARK 960 'NOT IDEAL ALPH,SOME PI CNTCTS' REMARK 960 1 10 REMARK 960 helix_A22 HELX_RH_3T_P SER C 12 GLU C 17 REMARK 960 'CNTCTS MOSTLY GT 3A,NOT IDEAL' REMARK 960 12 17 REMARK 960 helix_B21 HELX_RH_AL_P SER D 9 GLY D 20 REMARK 960 'CYS 67,GLY 68, 3(10) CONTACTS' REMARK 960 30 41 REMARK 960 turn_1B1 TURN_P CYS B 19 ARG B 22 ' ' REMARK 960 40 43 REMARK 960 turn_1B2 TURN_P GLY B 20 GLY B 23 ' ' REMARK 960 41 44 REMARK 960 turn_2B1 TURN_P CYS D 19 ARG D 22 ' ' REMARK 960 40 43 REMARK 960 turn_2B2 TURN_P GLY D 20 GLY D 23 ' ' REMARK 960 41 44 REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_SITE # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_site.id REMARK 960 _struct_site.details REMARK 960 D2 ? REMARK 960 H1 ? REMARK 960 H2 ? REMARK 960 SI1 ? REMARK 960 SI2 ? REMARK 960 REMARK 960 loop_ REMARK 960 _struct_site_gen.id REMARK 960 _struct_site_gen.site_id REMARK 960 _struct_site_gen.label_comp_id REMARK 960 _struct_site_gen.label_asym_id REMARK 960 _struct_site_gen.auth_seq_id REMARK 960 _struct_site_gen.label_seq_id REMARK 960 _struct_site_gen.label_alt_id REMARK 960 _struct_site_gen.symmetry REMARK 960 _struct_site_gen.details REMARK 960 2 D1 TYR B 16 37 . 1_555 . REMARK 960 3 D1 PHE B 24 45 . 1_555 . REMARK 960 4 D1 PHE B 25 46 . 1_555 . REMARK 960 5 D1 TYR B 26 47 . 1_555 . REMARK 960 6 D2 VAL D 12 33 . 1_555 . REMARK 960 7 D2 TYR D 16 37 . 1_555 . REMARK 960 8 D2 PHE D 24 45 . 1_555 . REMARK 960 9 D2 PHE D 25 46 . 1_555 . REMARK 960 10 D2 TYR D 26 47 . 1_555 . REMARK 960 11 H1 LEU A 13 13 . 1_555 . REMARK 960 12 H1 TYR A 14 14 . 1_555 . REMARK 960 13 H1 PHE B 1 22 . 1_555 . REMARK 960 14 H1 GLU B 13 34 . 1_555 . REMARK 960 15 H1 ALA B 14 35 . 1_555 . REMARK 960 16 H1 LEU B 17 38 . 1_555 . REMARK 960 17 H1 VAL B 18 39 . 1_555 . REMARK 960 18 H2 LEU C 13 13 . 1_555 . REMARK 960 19 H2 TYR C 14 14 . 1_555 . REMARK 960 20 H2 PHE D 1 22 . 1_555 . REMARK 960 21 H2 GLU D 13 34 . 1_555 . REMARK 960 22 H2 ALA D 14 35 . 1_555 . REMARK 960 23 H2 LEU D 17 38 . 1_555 . REMARK 960 24 H2 VAL D 18 39 . 1_555 . REMARK 960 25 SI1 GLY A 1 1 . 1_555 . REMARK 960 26 SI1 GLU A 4 4 . 1_555 . REMARK 960 27 SI1 GLN A 5 5 . 1_555 . REMARK 960 28 SI1 CYS A 7 7 . 1_555 . REMARK 960 29 SI1 TYR A 19 19 . 1_555 . REMARK 960 30 SI1 ASN A 21 21 . 1_555 . REMARK 960 31 SI1 CYS B 7 28 . 1_555 . REMARK 960 32 SI2 GLY C 1 1 . 1_555 . REMARK 960 33 SI2 GLU C 4 4 . 1_555 . REMARK 960 34 SI2 GLN C 5 5 . 1_555 . REMARK 960 35 SI2 CYS C 7 7 . 1_555 . REMARK 960 36 SI2 TYR C 19 19 . 1_555 . REMARK 960 37 SI2 ASN C 21 21 . 1_555 . REMARK 960 38 SI2 CYS D 7 28 . 1_555 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ################ REMARK 960 # # REMARK 960 # STRUCT_SHEET # REMARK 960 # # REMARK 960 ################ REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet.id REMARK 960 _struct_sheet.number_strands REMARK 960 B 2 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_hbond.sheet_id REMARK 960 _struct_sheet_hbond.range_id_1 REMARK 960 _struct_sheet_hbond.range_id_2 REMARK 960 _struct_sheet_hbond.range_1_beg_auth_seq_id REMARK 960 _struct_sheet_hbond.range_1_beg_label_atom_id REMARK 960 _struct_sheet_hbond.range_2_beg_auth_seq_id REMARK 960 _struct_sheet_hbond.range_2_beg_label_atom_id REMARK 960 _struct_sheet_hbond.range_1_end_auth_seq_id REMARK 960 _struct_sheet_hbond.range_1_end_label_atom_id REMARK 960 _struct_sheet_hbond.range_2_end_auth_seq_id REMARK 960 _struct_sheet_hbond.range_2_end_label_atom_id REMARK 960 _struct_sheet_hbond.range_1_beg_label_seq_id REMARK 960 _struct_sheet_hbond.range_2_beg_label_seq_id REMARK 960 _struct_sheet_hbond.range_1_end_label_seq_id REMARK 960 _struct_sheet_hbond.range_2_end_label_seq_id REMARK 960 B 1_B 2_B 26 O 24 N 26 O 24 REMARK 960 N REMARK 960 47 45 47 45 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_order.sheet_id REMARK 960 _struct_sheet_order.range_id_1 REMARK 960 _struct_sheet_order.range_id_2 REMARK 960 _struct_sheet_order.offset REMARK 960 _struct_sheet_order.sense REMARK 960 B 1_B 2_B 1 anti-parallel REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_range.sheet_id REMARK 960 _struct_sheet_range.id REMARK 960 _struct_sheet_range.beg_label_comp_id REMARK 960 _struct_sheet_range.beg_label_asym_id REMARK 960 _struct_sheet_range.beg_auth_seq_id REMARK 960 _struct_sheet_range.end_label_comp_id REMARK 960 _struct_sheet_range.end_label_asym_id REMARK 960 _struct_sheet_range.end_auth_seq_id REMARK 960 _struct_sheet_range.beg_label_seq_id REMARK 960 _struct_sheet_range.end_label_seq_id REMARK 960 B 2_B PHE D 24 TYR D 26 REMARK 960 45 47 REMARK 960 REMARK 960 ########################## REMARK 960 # # REMARK 960 # PDBX_POLY_SEQ_SCHEME # REMARK 960 # # REMARK 960 ########################## REMARK 960 REMARK 960 loop_ REMARK 960 _pdbx_poly_seq_scheme.asym_id REMARK 960 _pdbx_poly_seq_scheme.entity_id REMARK 960 _pdbx_poly_seq_scheme.seq_id REMARK 960 _pdbx_poly_seq_scheme.mon_id REMARK 960 _pdbx_poly_seq_scheme.auth_num REMARK 960 #< not in dictionary REMARK 960 _pdbx_poly_seq_scheme.pdb_strand_id REMARK 960 A 1 2 ILE 2 . REMARK 960 A 1 3 VAL 3 . REMARK 960 A 1 4 GLU 4 . REMARK 960 A 1 5 GLN 5 . REMARK 960 A 1 6 CYS 6 . REMARK 960 A 1 7 CYS 7 . REMARK 960 A 1 8 THR 8 . REMARK 960 A 1 9 SER 9 . REMARK 960 A 1 10 ILE 10 . REMARK 960 A 1 11 CYS 11 . REMARK 960 A 1 12 SER 12 . REMARK 960 A 1 13 LEU 13 . REMARK 960 A 1 14 TYR 14 . REMARK 960 A 1 15 GLN 15 . REMARK 960 A 1 16 LEU 16 . REMARK 960 A 1 17 GLU 17 . REMARK 960 A 1 18 ASN 18 . REMARK 960 A 1 19 TYR 19 . REMARK 960 A 1 20 CYS 20 . REMARK 960 A 1 21 ASN 21 . REMARK 960 B 2 22 PHE 1 . REMARK 960 B 2 23 VAL 2 . REMARK 960 B 2 24 ASN 3 1_B REMARK 960 B 2 25 GLN 4 1_B REMARK 960 B 2 26 HIS 5 1_B REMARK 960 B 2 27 LEU 6 . REMARK 960 B 2 28 CYS 7 . REMARK 960 B 2 29 GLY 8 . REMARK 960 B 2 30 SER 9 . REMARK 960 B 2 31 HIS 10 . REMARK 960 B 2 32 LEU 11 . REMARK 960 B 2 33 VAL 12 . REMARK 960 B 2 34 GLU 13 . REMARK 960 B 2 35 ALA 14 . REMARK 960 B 2 36 LEU 15 . REMARK 960 B 2 37 TYR 16 . REMARK 960 B 2 38 LEU 17 . REMARK 960 B 2 39 VAL 18 . REMARK 960 B 2 40 CYS 19 . REMARK 960 B 2 41 GLY 20 . REMARK 960 B 2 42 GLU 21 . REMARK 960 B 2 43 ARG 22 . REMARK 960 B 2 44 GLY 23 . REMARK 960 B 2 45 PHE 24 . REMARK 960 B 2 46 PHE 25 . REMARK 960 B 2 47 TYR 26 . REMARK 960 B 2 48 THR 27 . REMARK 960 B 2 49 PRO 28 . REMARK 960 B 2 50 LYS 29 . REMARK 960 B 2 51 ALA 30 . REMARK 960 C 1 1 GLY 1 . REMARK 960 C 1 2 ILE 2 . REMARK 960 C 1 3 VAL 3 . REMARK 960 C 1 4 GLU 4 . REMARK 960 C 1 5 GLN 5 . REMARK 960 C 1 6 CYS 6 . REMARK 960 C 1 7 CYS 7 . REMARK 960 C 1 8 THR 8 . REMARK 960 C 1 9 SER 9 . REMARK 960 C 1 10 ILE 10 . REMARK 960 C 1 11 CYS 11 . REMARK 960 C 1 12 SER 12 . REMARK 960 C 1 13 LEU 13 . REMARK 960 C 1 14 TYR 14 . REMARK 960 C 1 15 GLN 15 . REMARK 960 C 1 16 LEU 16 . REMARK 960 C 1 17 GLU 17 . REMARK 960 C 1 18 ASN 18 . REMARK 960 C 1 19 TYR 19 . REMARK 960 C 1 20 CYS 20 . REMARK 960 C 1 21 ASN 21 . REMARK 960 D 2 22 PHE 1 . REMARK 960 D 2 23 VAL 2 . REMARK 960 D 2 24 ASN 3 2_B REMARK 960 D 2 25 GLN 4 2_B REMARK 960 D 2 26 HIS 5 2_B REMARK 960 D 2 27 LEU 6 . REMARK 960 D 2 28 CYS 7 . REMARK 960 D 2 29 GLY 8 . REMARK 960 D 2 30 SER 9 . REMARK 960 D 2 31 HIS 10 . REMARK 960 D 2 32 LEU 11 . REMARK 960 D 2 33 VAL 12 . REMARK 960 D 2 34 GLU 13 . REMARK 960 D 2 35 ALA 14 . REMARK 960 D 2 36 LEU 15 . REMARK 960 D 2 37 TYR 16 . REMARK 960 D 2 38 LEU 17 . REMARK 960 D 2 39 VAL 18 . REMARK 960 D 2 40 CYS 19 . REMARK 960 D 2 41 GLY 20 . REMARK 960 D 2 42 GLU 21 . REMARK 960 D 2 43 ARG 22 . REMARK 960 D 2 44 GLY 23 . REMARK 960 D 2 45 PHE 24 . REMARK 960 D 2 46 PHE 25 . REMARK 960 D 2 47 TYR 26 . REMARK 960 D 2 48 THR 27 . REMARK 960 D 2 49 PRO 28 . REMARK 960 D 2 50 LYS 29 . REMARK 960 D 2 51 ALA 30 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ######################## REMARK 960 # # REMARK 960 # PUBL_MANUSCRIPT_INCL # REMARK 960 # # REMARK 960 ######################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _publ_manuscript_incl.entry_id REMARK 960 _publ_manuscript_incl.extra_item REMARK 960 _publ_manuscript_incl.extra_info REMARK 960 _publ_manuscript_incl.extra_defn REMARK 960 REMARK 960 4INS REMARK 960 '_struct_conn.pdb2cif_ptnr2_atom_site_id' REMARK 960 '_atom_site.id of partner 2 of structure connection' REMARK 960 no REMARK 960 REMARK 960 ############################################### REMARK 960 # This file was converted automatically from # REMARK 960 # PDB format to mmCIF format by the program # REMARK 960 # pdb2cif version 2.4.3 15 Jul 2005 # REMARK 960 # by # REMARK 960 # Phil Bourne, Herbert J. Bernstein and # REMARK 960 # Frances C. Bernstein # REMARK 960 # # REMARK 960 # This work was supported in part by IUCr # REMARK 960 # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # REMARK 960 # NLM and DOE (for FCB prior to 1998), and # REMARK 960 # and NSFgrant no. BIR 9310154 (for PEB) # REMARK 960 # # REMARK 960 # # REMARK 960 # Conversion from PDB format to mmCIF is a # REMARK 960 # complex process. This file should be # REMARK 960 # reviewed carefully before use. # REMARK 960 # # REMARK 960 # Even though the authors of pdb2cif have # REMARK 960 # made a good faith effort to ensure that # REMARK 960 # pdb2cif performs according to its # REMARK 960 # documentation, and we would greatly # REMARK 960 # appreciate hearing of any problems you # REMARK 960 # may encounter, the program pdb2cif and # REMARK 960 # any files created by pdb2cif are provided # REMARK 960 # **AS IS** without any warrantee as to # REMARK 960 # correctness, merchantability or fitness # REMARK 960 # for any particular or general use. # REMARK 960 # # REMARK 960 # THE RESPONSIBILITY FOR ANY ADVERSE # REMARK 960 # CONSEQUENCES FROM THE USE OF THE PROGRAM # REMARK 960 # PDB2CIF OR ANY FILE OR FILES CREATED BY IT # REMARK 960 # LIES SOLELY WITH THE USERS OF THE PROGRAM # REMARK 960 # AND FILE OR FILES AND NOT WITH AUTHORS OF # REMARK 960 # PDB2CIF # REMARK 960 # # REMARK 960 # The program pdb2cif is available from # REMARK 960 # http://www.bernstein-plus-sons.com # REMARK 960 # /software/pdb2cif or # REMARK 960 # the IUCr and its mirrors (see # REMARK 960 # http://www.iucr.org/iucr-top/cif # REMARK 960 # /software/pdb2cif) or # REMARK 960 # SDSC (see # REMARK 960 # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # REMARK 960 # NDB and its mirrors (see # REMARK 960 # http://ndbserver.rutgers.edu/mmcif # REMARK 960 # /software/pdb2cif) # REMARK 960 # and the NDB mirror sites # REMARK 960 # # REMARK 960 # See H. Bernstein, F. Bernstein, # REMARK 960 # P. E. Bourne CIF Applications. VIII. # REMARK 960 # pdb2cif: Translating PDB Entries into # REMARK 960 # mmCIF Format, J. Appl. Cryst., 31, # REMARK 960 # 1998, pp 282-295. # REMARK 960 # # REMARK 960 # Please report problems to: # REMARK 960 # pdb2cif@bernstein-plus-sons.com # REMARK 960 # # REMARK 960 ############################################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 # REMARK records parsed = 167; REMARK 960 ## specified by PDB REMARK 960 # FTNOTE records parsed = 11; REMARK 960 ## specified by PDB REMARK 960 # HET records parsed = 2; REMARK 960 ## specified by PDB REMARK 960 # HELIX records parsed = 6; REMARK 960 ## specified by PDB REMARK 960 # SHEET records parsed = 2; REMARK 960 ## specified by PDB REMARK 960 # TURN records parsed = 4; REMARK 960 ## specified by PDB REMARK 960 # SITE records parsed = 12; REMARK 960 ## specified by PDB REMARK 960 # AT+HET records parsed = 1181; REMARK 960 ## specified by PDB REMARK 960 # TER records parsed = 4; REMARK 960 ## specified by PDB REMARK 960 # CONECT records parsed = 12; REMARK 960 ## specified by PDB REMARK 960 # SEQRES records parsed = 10; REMARK 960 ## specified by PDB REMARK 960 # Total of 1446 records processed from PDB file REMARK 960 #=# DATABASE_PDB_REMARK: Only text in col REMARK 960 #umns 12-70 retained REMARK 960 #=# STRUCT_NCS_OPER: Domain information needed REMARK 960 #=# PUBL_MANUSCRIPT_INCL: Tokens _struct_conn. REMARK 960 #=# PUBL_MANUSCRIPT_INCL: pdb2cif_ptnrn REMARK 960 #_atom_site_id used SEQRES 1 A 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU SEQRES 2 A 21 TYR GLN LEU GLU ASN TYR CYS ASN SEQRES 1 C 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU SEQRES 2 C 21 TYR GLN LEU GLU ASN TYR CYS ASN SEQRES 1 B 30 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU SEQRES 2 B 30 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR SEQRES 3 B 30 THR PRO LYS ALA SEQRES 1 D 30 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU SEQRES 2 D 30 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR SEQRES 3 D 30 THR PRO LYS ALA FTNOTE 1 THE QUASI-TWO-FOLD SYMMETRY BREAKS DOWN MOST SERIOUSLY AT FTNOTE 1 RESIDUES FTNOTE 1 GLY A 1 TO GLN A 5 AND GLY C 1 TO GLN C 5 FTNOTE 1 HIS B 5 AND HIS D 5 FTNOTE 1 PHE B 25 AND PHE D 25 FTNOTE 2 THE FOLLOWING RESIDUES ARE DISORDERED - GLN B 4, VAL B 12, FTNOTE 2 GLU B 21, ARG B 22, ARG D 22, LYS D 29. FTNOTE 3 SEE REMARK 8. CRYST1 82.500 82.500 34.000 90.00 90.00 120.00 R 3 18 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.012121 0.006998 0.000000 0.00000 SCALE2 0.000000 0.013996 0.000000 0.00000 SCALE3 0.000000 0.000000 0.029412 0.00000 ATOM 1 N GLY A 1 -8.863 16.944 14.289 1.00 21.88 1 N ATOM 2 CA GLY A 1 -9.929 17.026 13.244 1.00 22.85 1 C ATOM 3 C GLY A 1 -10.051 15.625 12.618 1.00 43.92 1 C ATOM 4 O GLY A 1 -9.782 14.728 13.407 1.00 25.22 1 O ATOM 5 N ILE A 2 -10.333 15.531 11.332 1.00 26.28 1 N ATOM 6 CA ILE A 2 -10.488 14.266 10.600 1.00 20.84 1 C ATOM 7 C ILE A 2 -9.367 13.302 10.658 1.00 11.81 1 C ATOM 8 O ILE A 2 -9.580 12.092 10.969 1.00 20.31 1 O ATOM 9 CB ILE A 2 -10.883 14.493 9.095 1.00 40.00 1 C ATOM 10 CG1 ILE A 2 -11.579 13.146 8.697 1.00 36.74 1 C ATOM 11 CG2 ILE A 2 -9.741 14.794 8.140 1.00 23.02 1 C ATOM 12 CD1 ILE A 2 -12.813 13.031 9.640 1.00 26.69 1 C ATOM 13 N VAL A 3 -8.133 13.759 10.483 1.00 16.57 1 N ATOM 14 CA VAL A 3 -6.966 12.901 10.576 1.00 15.75 1 C ATOM 15 C VAL A 3 -6.892 12.161 11.922 1.00 22.09 1 C ATOM 16 O VAL A 3 -6.547 10.990 12.037 1.00 24.52 1 O ATOM 17 CB VAL A 3 -5.697 13.708 10.225 1.00 21.34 1 C ATOM 18 CG1 VAL A 3 -4.382 12.960 10.448 1.00 32.48 1 C ATOM 19 CG2 VAL A 3 -5.842 14.209 8.777 1.00 26.35 1 C ATOM 20 N GLU A 4 -7.043 13.019 12.935 1.00 16.58 1 N ATOM 21 CA GLU A 4 -6.889 12.474 14.295 1.00 15.32 1 C ATOM 22 C GLU A 4 -8.004 11.558 14.610 1.00 16.88 1 C ATOM 23 O GLU A 4 -7.888 10.474 15.128 1.00 23.30 1 O ATOM 24 CB GLU A 4 -6.809 13.691 15.266 1.00 17.11 1 C ATOM 25 CG GLU A 4 -5.615 14.565 14.951 1.00 21.45 1 C ATOM 26 CD GLU A 4 -5.704 15.457 13.735 1.00 21.59 1 C ATOM 27 OE1 GLU A 4 -6.757 15.959 13.377 1.00 23.43 1 O ATOM 28 OE2 GLU A 4 -4.568 15.569 13.179 1.00 25.36 1 O ATOM 29 N GLN A 5 -9.199 12.048 14.356 1.00 15.69 1 N ATOM 30 CA GLN A 5 -10.407 11.299 14.630 1.00 12.38 1 C ATOM 31 C GLN A 5 -10.431 9.940 13.980 1.00 19.86 1 C ATOM 32 O GLN A 5 -10.815 8.931 14.542 1.00 16.83 1 O ATOM 33 CB GLN A 5 -11.594 12.130 14.152 1.00 21.13 1 C ATOM 34 CG GLN A 5 -12.860 11.374 14.561 1.00 22.06 1 C ATOM 35 CD GLN A 5 -13.946 11.901 13.634 1.00 42.02 1 C ATOM 36 OE1 GLN A 5 -13.908 13.027 13.169 1.00 55.10 1 O ATOM 37 NE2 GLN A 5 -14.943 11.030 13.351 1.00 27.27 1 N ATOM 38 N CYS A 6 -10.033 9.815 12.695 1.00 13.19 N ATOM 39 CA CYS A 6 -10.050 8.518 12.065 1.00 12.63 C ATOM 40 C CYS A 6 -9.105 7.520 12.667 1.00 9.95 C ATOM 41 O CYS A 6 -9.395 6.288 12.666 1.00 14.22 O ATOM 42 CB CYS A 6 -9.660 8.673 10.559 1.00 12.54 C ATOM 43 SG CYS A 6 -10.925 9.459 9.579 1.00 13.00 S ATOM 44 N CYS A 7 -8.018 7.992 13.171 1.00 10.84 N ATOM 45 CA CYS A 7 -6.964 7.186 13.808 1.00 17.02 C ATOM 46 C CYS A 7 -7.236 6.948 15.358 1.00 13.71 C ATOM 47 O CYS A 7 -7.061 5.782 15.768 1.00 19.28 O ATOM 48 CB CYS A 7 -5.578 7.826 13.656 1.00 20.24 C ATOM 49 SG CYS A 7 -4.181 6.819 14.134 1.00 13.80 S ATOM 50 N THR A 8 -7.655 7.937 16.058 1.00 12.57 N ATOM 51 CA THR A 8 -7.862 7.732 17.520 1.00 19.99 C ATOM 52 C THR A 8 -9.143 6.997 17.870 1.00 26.34 C ATOM 53 O THR A 8 -9.189 6.157 18.795 1.00 25.43 O ATOM 54 CB THR A 8 -7.728 9.055 18.386 1.00 20.77 C ATOM 55 OG1 THR A 8 -8.889 9.918 18.117 1.00 26.76 O ATOM 56 CG2 THR A 8 -6.334 9.700 18.196 1.00 26.50 C ATOM 57 N SER A 9 -10.170 7.350 17.058 1.00 20.01 N ATOM 58 CA SER A 9 -11.509 6.803 17.121 1.00 16.88 C ATOM 59 C SER A 9 -11.796 5.981 15.856 1.00 12.70 C ATOM 60 O SER A 9 -11.139 5.010 15.473 1.00 17.60 O ATOM 61 CB SER A 9 -12.331 8.067 17.439 1.00 19.52 C ATOM 62 OG SER A 9 -13.674 7.774 17.650 1.00 32.34 O ATOM 63 N ILE A 10 -12.883 6.382 15.159 1.00 15.34 N ATOM 64 CA ILE A 10 -13.350 5.723 13.932 1.00 20.23 C ATOM 65 C ILE A 10 -13.969 6.902 13.106 1.00 17.50 C ATOM 66 O ILE A 10 -14.355 7.922 13.623 1.00 16.60 O ATOM 67 CB ILE A 10 -14.366 4.524 14.047 1.00 19.39 C ATOM 68 CG1 ILE A 10 -15.702 4.874 14.742 1.00 22.05 C ATOM 69 CG2 ILE A 10 -13.711 3.300 14.723 1.00 23.30 C ATOM 70 CD1 ILE A 10 -16.702 3.722 15.005 1.00 42.11 C ATOM 71 N CYS A 11 -14.080 6.685 11.767 1.00 12.14 N ATOM 72 CA CYS A 11 -14.665 7.679 10.880 1.00 11.24 C ATOM 73 C CYS A 11 -15.301 6.881 9.766 1.00 12.17 C ATOM 74 O CYS A 11 -14.962 5.692 9.528 1.00 21.14 O ATOM 75 CB CYS A 11 -13.695 8.702 10.417 1.00 13.03 C ATOM 76 SG CYS A 11 -12.375 8.019 9.385 1.00 13.60 S ATOM 77 N SER A 12 -16.233 7.557 9.095 1.00 11.37 N ATOM 78 CA SER A 12 -16.999 6.978 8.005 1.00 9.91 C ATOM 79 C SER A 12 -16.563 7.644 6.726 1.00 7.40 C ATOM 80 O SER A 12 -15.967 8.753 6.711 1.00 9.67 O ATOM 81 CB SER A 12 -18.516 7.183 8.084 1.00 16.64 C ATOM 82 OG SER A 12 -18.869 8.543 7.881 1.00 17.14 O ATOM 83 N LEU A 13 -16.852 6.914 5.612 1.00 11.35 N ATOM 84 CA LEU A 13 -16.530 7.444 4.259 1.00 11.35 C ATOM 85 C LEU A 13 -17.317 8.715 4.030 1.00 12.55 C ATOM 86 O LEU A 13 -16.835 9.521 3.226 1.00 11.78 O ATOM 87 CB LEU A 13 -16.774 6.348 3.232 1.00 11.66 C ATOM 88 CG LEU A 13 -15.940 5.046 3.316 1.00 18.12 C ATOM 89 CD1 LEU A 13 -16.050 4.197 2.018 1.00 18.76 C ATOM 90 CD2 LEU A 13 -14.471 5.320 3.537 1.00 17.26 C ATOM 91 N TYR A 14 -18.491 8.790 4.629 1.00 10.84 N ATOM 92 CA TYR A 14 -19.282 10.035 4.368 1.00 10.75 C ATOM 93 C TYR A 14 -18.639 11.228 4.963 1.00 12.81 C ATOM 94 O TYR A 14 -18.706 12.298 4.341 1.00 15.11 O ATOM 95 CB TYR A 14 -20.746 9.900 4.799 1.00 12.90 C ATOM 96 CG TYR A 14 -21.463 8.764 4.079 1.00 18.23 C ATOM 97 CD1 TYR A 14 -22.110 9.123 2.891 1.00 18.95 C ATOM 98 CD2 TYR A 14 -21.461 7.440 4.475 1.00 15.42 C ATOM 99 CE1 TYR A 14 -22.767 8.167 2.086 1.00 18.15 C ATOM 100 CE2 TYR A 14 -22.118 6.436 3.676 1.00 14.31 C ATOM 101 CZ TYR A 14 -22.738 6.856 2.556 1.00 15.47 C ATOM 102 OH TYR A 14 -23.436 5.926 1.716 1.00 24.86 O ATOM 103 N GLN A 15 -17.945 11.100 6.091 1.00 9.63 N ATOM 104 CA GLN A 15 -17.178 12.138 6.774 1.00 9.40 C ATOM 105 C GLN A 15 -16.012 12.543 5.900 1.00 10.52 C ATOM 106 O GLN A 15 -15.611 13.717 5.722 1.00 14.25 O ATOM 107 CB GLN A 15 -16.774 11.841 8.205 1.00 13.89 C ATOM 108 CG GLN A 15 -17.894 11.668 9.206 1.00 17.53 C ATOM 109 CD GLN A 15 -17.524 11.056 10.515 1.00 28.21 C ATOM 110 OE1 GLN A 15 -16.865 10.027 10.598 1.00 20.14 O ATOM 111 NE2 GLN A 15 -17.994 11.650 11.624 1.00 30.25 N ATOM 112 N LEU A 16 -15.352 11.525 5.325 1.00 12.99 N ATOM 113 CA LEU A 16 -14.185 11.826 4.470 1.00 11.19 C ATOM 114 C LEU A 16 -14.605 12.634 3.249 1.00 15.54 C ATOM 115 O LEU A 16 -13.767 13.398 2.745 1.00 16.01 O ATOM 116 CB LEU A 16 -13.588 10.521 4.060 1.00 12.67 C ATOM 117 CG LEU A 16 -12.954 9.717 5.182 1.00 13.07 C ATOM 118 CD1 LEU A 16 -12.115 8.571 4.602 1.00 16.61 C ATOM 119 CD2 LEU A 16 -12.041 10.559 6.028 1.00 16.50 C ATOM 120 N GLU A 17 -15.779 12.420 2.759 1.00 17.50 N ATOM 121 CA GLU A 17 -16.223 13.179 1.589 1.00 17.72 C ATOM 122 C GLU A 17 -16.171 14.693 1.811 1.00 19.21 C ATOM 123 O GLU A 17 -16.118 15.466 0.803 1.00 18.48 O ATOM 124 CB GLU A 17 -17.645 12.862 1.215 1.00 17.38 C ATOM 125 CG GLU A 17 -17.885 11.629 0.360 1.00 27.97 C ATOM 126 CD GLU A 17 -19.225 11.667 -0.391 1.00 26.70 C ATOM 127 OE1 GLU A 17 -20.201 11.466 0.276 1.00 29.93 O ATOM 128 OE2 GLU A 17 -19.127 11.873 -1.643 1.00 34.66 O ATOM 129 N ASN A 18 -16.094 15.074 3.104 1.00 15.10 N ATOM 130 CA ASN A 18 -16.029 16.534 3.332 1.00 18.85 C ATOM 131 C ASN A 18 -14.703 17.131 2.954 1.00 18.46 C ATOM 132 O ASN A 18 -14.545 18.377 2.834 1.00 19.68 O ATOM 133 CB ASN A 18 -16.489 16.934 4.738 1.00 20.66 C ATOM 134 CG ASN A 18 -17.868 16.338 5.142 1.00 29.79 C ATOM 135 OD1 ASN A 18 -18.813 16.053 4.382 1.00 34.48 O ATOM 136 ND2 ASN A 18 -17.991 16.168 6.452 1.00 36.00 N ATOM 137 N TYR A 19 -13.697 16.327 2.738 1.00 15.68 N ATOM 138 CA TYR A 19 -12.358 16.724 2.380 1.00 14.19 C ATOM 139 C TYR A 19 -12.154 16.695 0.899 1.00 13.20 C ATOM 140 O TYR A 19 -11.010 17.038 0.480 1.00 16.12 O ATOM 141 CB TYR A 19 -11.364 15.840 3.178 1.00 14.35 C ATOM 142 CG TYR A 19 -11.586 16.223 4.634 1.00 21.24 C ATOM 143 CD1 TYR A 19 -10.853 17.300 5.129 1.00 26.61 C ATOM 144 CD2 TYR A 19 -12.562 15.703 5.445 1.00 19.21 C ATOM 145 CE1 TYR A 19 -11.084 17.801 6.393 1.00 27.80 C ATOM 146 CE2 TYR A 19 -12.833 16.207 6.714 1.00 23.98 C ATOM 147 CZ TYR A 19 -12.081 17.267 7.187 1.00 34.08 C ATOM 148 OH TYR A 19 -12.227 17.849 8.400 1.00 37.96 O ATOM 149 N CYS A 20 -13.057 16.313 0.077 1.00 13.05 N ATOM 150 CA CYS A 20 -12.838 16.309 -1.389 1.00 18.69 C ATOM 151 C CYS A 20 -12.984 17.799 -1.802 1.00 19.09 C ATOM 152 O CYS A 20 -13.588 18.579 -1.084 1.00 19.31 O ATOM 153 CB CYS A 20 -13.850 15.490 -2.157 1.00 15.99 C ATOM 154 SG CYS A 20 -13.923 13.761 -1.584 1.00 12.90 S ATOM 155 N ASN A 21 -12.380 18.063 -2.909 1.00 17.63 N ATOM 156 CA ASN A 21 -12.404 19.399 -3.608 1.00 25.23 C ATOM 157 C ASN A 21 -13.642 19.696 -4.447 1.00 34.82 C ATOM 158 O ASN A 21 -14.146 18.703 -4.956 1.00 31.24 O ATOM 159 CB ASN A 21 -11.228 19.392 -4.521 1.00 19.06 C ATOM 160 CG ASN A 21 -10.020 20.283 -4.456 1.00 40.71 C ATOM 161 OD1 ASN A 21 -10.067 21.380 -5.083 1.00 68.22 O ATOM 162 ND2 ASN A 21 -9.004 19.667 -3.808 1.00 39.69 N ATOM 163 OXT ASN A 21 -13.881 20.890 -4.604 1.00 41.83 O ATOM 165 N PHE B 1 -21.768 1.132 3.577 1.00 25.87 N ATOM 166 CA PHE B 1 -20.374 1.368 4.053 1.00 24.30 C ATOM 167 C PHE B 1 -20.341 1.145 5.585 1.00 39.74 C ATOM 168 O PHE B 1 -21.423 1.141 6.173 1.00 38.10 O ATOM 169 CB PHE B 1 -19.806 2.718 3.624 1.00 22.51 C ATOM 170 CG PHE B 1 -19.924 2.916 2.131 1.00 16.52 C ATOM 171 CD1 PHE B 1 -20.067 4.204 1.618 1.00 35.58 C ATOM 172 CD2 PHE B 1 -19.709 1.873 1.262 1.00 20.86 C ATOM 173 CE1 PHE B 1 -20.093 4.444 0.243 1.00 52.66 C ATOM 174 CE2 PHE B 1 -19.824 2.067 -0.123 1.00 51.46 C ATOM 175 CZ PHE B 1 -20.011 3.332 -0.631 1.00 42.63 C ATOM 176 N VAL B 2 -19.104 0.899 6.027 1.00 21.12 N ATOM 177 CA VAL B 2 -18.754 0.598 7.406 1.00 36.74 C ATOM 178 C VAL B 2 -17.780 1.656 7.965 1.00 23.52 C ATOM 179 O VAL B 2 -17.104 2.328 7.197 1.00 19.56 O ATOM 180 CB VAL B 2 -18.048 -0.765 7.638 1.00 30.58 C ATOM 181 CG1 VAL B 2 -18.993 -1.953 7.609 1.00 25.73 C ATOM 182 CG2 VAL B 2 -16.776 -0.916 6.799 1.00 22.31 C ATOM 183 N ASN B 3 -17.741 1.753 9.278 1.00 13.38 N ATOM 184 CA ASN B 3 -16.872 2.691 9.950 1.00 13.94 C ATOM 185 C ASN B 3 -15.457 2.100 9.881 1.00 15.03 C ATOM 186 O ASN B 3 -15.312 0.857 9.926 1.00 24.85 O ATOM 187 CB ASN B 3 -17.272 3.010 11.382 1.00 25.01 C ATOM 188 CG ASN B 3 -18.513 3.844 11.511 1.00 49.04 C ATOM 189 OD1 ASN B 3 -18.658 4.774 10.724 1.00 34.50 O ATOM 190 ND2 ASN B 3 -19.333 3.415 12.473 1.00 35.00 N ATOM 191 N GLN B 4 -14.509 3.031 9.767 1.00 12.52 2 N ATOM 192 CA GLN B 4 -13.137 2.542 9.571 1.00 22.69 2 C ATOM 193 C GLN B 4 -12.213 3.224 10.580 1.00 13.29 2 C ATOM 194 O GLN B 4 -12.347 4.333 11.118 1.00 20.53 2 O ATOM 195 CB GLN B 4 -12.666 2.760 8.116 1.00 39.18 2 C ATOM 196 CG AGLN B 4 -13.007 1.731 7.035 0.60 11.45 2 C ATOM 197 CG BGLN B 4 -12.978 1.763 6.996 0.40 37.30 2 C ATOM 198 CD AGLN B 4 -12.270 0.520 6.830 0.60 12.42 2 C ATOM 199 CD BGLN B 4 -14.070 2.781 6.746 0.40 32.97 2 C ATOM 200 OE1AGLN B 4 -12.812 -0.612 6.494 0.60 17.67 2 O ATOM 201 OE1BGLN B 4 -14.059 3.957 7.112 0.40 40.00 2 O ATOM 202 NE2AGLN B 4 -10.898 0.624 6.949 0.60 28.94 2 N ATOM 203 NE2BGLN B 4 -15.108 2.179 6.165 0.40 35.67 2 N ATOM 204 N HIS B 5 -11.158 2.442 10.837 1.00 13.02 1 N ATOM 205 CA HIS B 5 -10.083 3.000 11.779 1.00 17.05 1 C ATOM 206 C HIS B 5 -8.855 3.149 10.899 1.00 10.95 1 C ATOM 207 O HIS B 5 -8.284 2.166 10.380 1.00 17.14 1 O ATOM 208 CB HIS B 5 -9.982 1.956 12.877 1.00 22.24 1 C ATOM 209 CG HIS B 5 -8.934 2.400 13.860 1.00 25.74 1 C ATOM 210 ND1 HIS B 5 -8.072 1.535 14.436 1.00 35.32 1 N ATOM 211 CD2 HIS B 5 -8.637 3.596 14.329 1.00 28.02 1 C ATOM 212 CE1 HIS B 5 -7.275 2.240 15.211 1.00 28.73 1 C ATOM 213 NE2 HIS B 5 -7.571 3.509 15.150 1.00 30.21 1 N ATOM 214 N LEU B 6 -8.529 4.400 10.604 1.00 11.30 N ATOM 215 CA LEU B 6 -7.468 4.709 9.611 1.00 11.13 C ATOM 216 C LEU B 6 -6.399 5.604 10.158 1.00 11.03 C ATOM 217 O LEU B 6 -6.695 6.779 10.484 1.00 13.66 O ATOM 218 CB LEU B 6 -8.231 5.398 8.411 1.00 14.13 C ATOM 219 CG LEU B 6 -9.251 4.634 7.563 1.00 13.39 C ATOM 220 CD1 LEU B 6 -10.017 5.598 6.671 1.00 14.70 C ATOM 221 CD2 LEU B 6 -8.620 3.517 6.767 1.00 18.25 C ATOM 222 N CYS B 7 -5.180 5.069 10.115 1.00 10.06 N ATOM 223 CA CYS B 7 -4.058 5.835 10.569 1.00 10.70 C ATOM 224 C CYS B 7 -3.033 5.982 9.484 1.00 13.26 C ATOM 225 O CYS B 7 -2.955 5.198 8.573 1.00 19.10 O ATOM 226 CB CYS B 7 -3.434 5.105 11.762 1.00 15.88 C ATOM 227 SG CYS B 7 -4.523 5.099 13.246 1.00 16.40 S ATOM 228 N GLY B 8 -2.181 6.993 9.540 1.00 12.37 N ATOM 229 CA GLY B 8 -1.070 7.261 8.632 1.00 12.72 C ATOM 230 C GLY B 8 -1.465 7.317 7.204 1.00 13.24 C ATOM 231 O GLY B 8 -2.470 7.884 6.744 1.00 11.92 O ATOM 232 N SER B 9 -0.609 6.582 6.429 1.00 11.74 N ATOM 233 CA SER B 9 -0.863 6.544 4.980 1.00 15.89 C ATOM 234 C SER B 9 -2.183 5.870 4.578 1.00 9.73 C ATOM 235 O SER B 9 -2.649 6.111 3.528 1.00 10.43 O ATOM 236 CB SER B 9 0.309 5.921 4.206 1.00 17.74 C ATOM 237 OG SER B 9 0.534 4.626 4.735 1.00 17.37 O ATOM 238 N HIS B 10 -2.721 5.100 5.451 1.00 10.19 N ATOM 239 CA HIS B 10 -3.940 4.379 5.188 1.00 7.66 C ATOM 240 C HIS B 10 -5.081 5.431 5.075 1.00 10.17 C ATOM 241 O HIS B 10 -6.021 5.163 4.291 1.00 10.92 O ATOM 242 CB HIS B 10 -4.234 3.316 6.228 1.00 9.55 C ATOM 243 CG HIS B 10 -3.192 2.269 6.364 1.00 9.55 C ATOM 244 ND1 HIS B 10 -3.043 1.310 5.423 1.00 15.86 N ATOM 245 CD2 HIS B 10 -2.289 1.991 7.311 1.00 8.47 C ATOM 246 CE1 HIS B 10 -2.078 0.573 5.774 1.00 10.65 C ATOM 247 NE2 HIS B 10 -1.589 0.939 6.878 1.00 9.41 N ATOM 248 N LEU B 11 -5.016 6.497 5.810 1.00 8.93 N ATOM 249 CA LEU B 11 -6.071 7.518 5.617 1.00 9.64 C ATOM 250 C LEU B 11 -5.967 8.182 4.279 1.00 7.89 C ATOM 251 O LEU B 11 -6.969 8.462 3.666 1.00 9.74 O ATOM 252 CB LEU B 11 -5.860 8.541 6.740 1.00 6.93 C ATOM 253 CG LEU B 11 -6.949 9.607 6.783 1.00 14.50 C ATOM 254 CD1 LEU B 11 -8.376 9.229 6.627 1.00 18.34 C ATOM 255 CD2 LEU B 11 -6.742 10.309 8.115 1.00 20.70 C ATOM 256 N VAL B 12 -4.751 8.449 3.799 1.00 10.12 2 N ATOM 257 CA VAL B 12 -4.579 9.057 2.495 1.00 8.05 2 C ATOM 258 C VAL B 12 -5.050 8.131 1.372 1.00 8.14 2 C ATOM 259 O VAL B 12 -5.595 8.653 0.398 1.00 11.63 2 O ATOM 260 CB VAL B 12 -3.153 9.538 2.230 1.00 11.54 2 C ATOM 261 CG1 VAL B 12 -2.809 10.670 3.148 1.00 17.75 2 C ATOM 262 CG2AVAL B 12 -2.822 9.786 0.799 0.50 4.68 2 C ATOM 263 CG2BVAL B 12 -1.963 8.655 2.123 0.50 10.87 2 C ATOM 264 N GLU B 13 -4.906 6.880 1.502 1.00 6.12 N ATOM 265 CA GLU B 13 -5.432 5.946 0.542 1.00 8.88 C ATOM 266 C GLU B 13 -6.966 6.014 0.472 1.00 12.22 C ATOM 267 O GLU B 13 -7.578 6.035 -0.614 1.00 11.15 O ATOM 268 CB GLU B 13 -4.996 4.506 0.854 1.00 12.65 C ATOM 269 CG GLU B 13 -3.497 4.444 0.582 1.00 15.60 C ATOM 270 CD GLU B 13 -3.246 3.857 -0.794 1.00 53.85 C ATOM 271 OE1 GLU B 13 -4.238 3.643 -1.500 1.00 33.68 O ATOM 272 OE2 GLU B 13 -2.114 3.611 -1.126 1.00 47.24 O ATOM 273 N ALA B 14 -7.659 6.004 1.637 1.00 7.15 N ATOM 274 CA ALA B 14 -9.061 6.164 1.719 1.00 7.29 C ATOM 275 C ALA B 14 -9.563 7.482 1.051 1.00 6.80 C ATOM 276 O ALA B 14 -10.595 7.468 0.346 1.00 11.10 O ATOM 277 CB ALA B 14 -9.604 6.039 3.106 1.00 12.06 C ATOM 278 N LEU B 15 -8.876 8.580 1.321 1.00 6.72 N ATOM 279 CA LEU B 15 -9.224 9.854 0.717 1.00 13.51 C ATOM 280 C LEU B 15 -9.111 9.815 -0.829 1.00 14.62 C ATOM 281 O LEU B 15 -9.956 10.390 -1.496 1.00 12.32 O ATOM 282 CB LEU B 15 -8.317 10.981 1.327 1.00 9.71 C ATOM 283 CG LEU B 15 -8.755 11.581 2.649 1.00 8.92 C ATOM 284 CD1 LEU B 15 -7.682 12.475 3.236 1.00 14.49 C ATOM 285 CD2 LEU B 15 -10.096 12.235 2.460 1.00 12.03 C ATOM 286 N TYR B 16 -8.050 9.147 -1.297 1.00 8.65 N ATOM 287 CA TYR B 16 -7.838 8.961 -2.686 1.00 8.75 C ATOM 288 C TYR B 16 -8.999 8.175 -3.284 1.00 11.14 C ATOM 289 O TYR B 16 -9.508 8.504 -4.371 1.00 14.34 O ATOM 290 CB TYR B 16 -6.494 8.247 -3.047 1.00 7.72 C ATOM 291 CG TYR B 16 -6.271 8.027 -4.522 1.00 10.81 C ATOM 292 CD1 TYR B 16 -6.450 6.784 -5.047 1.00 17.09 C ATOM 293 CD2 TYR B 16 -6.009 9.104 -5.338 1.00 12.64 C ATOM 294 CE1 TYR B 16 -6.354 6.581 -6.467 1.00 17.76 C ATOM 295 CE2 TYR B 16 -5.898 8.958 -6.741 1.00 13.94 C ATOM 296 CZ TYR B 16 -6.110 7.692 -7.259 1.00 17.34 C ATOM 297 OH TYR B 16 -5.925 7.520 -8.594 1.00 25.34 O ATOM 298 N LEU B 17 -9.428 7.109 -2.664 1.00 8.68 N ATOM 299 CA LEU B 17 -10.566 6.290 -3.167 1.00 8.83 C ATOM 300 C LEU B 17 -11.861 7.087 -3.142 1.00 10.95 C ATOM 301 O LEU B 17 -12.650 7.046 -4.073 1.00 15.67 O ATOM 302 CB LEU B 17 -10.665 5.052 -2.327 1.00 10.82 C ATOM 303 CG LEU B 17 -9.594 4.104 -2.924 1.00 28.76 C ATOM 304 CD1 LEU B 17 -9.136 3.067 -1.933 1.00 30.52 C ATOM 305 CD2 LEU B 17 -10.280 3.540 -4.157 1.00 34.91 C ATOM 306 N VAL B 18 -12.123 7.786 -2.036 1.00 8.85 N ATOM 307 CA VAL B 18 -13.351 8.545 -1.933 1.00 8.77 C ATOM 308 C VAL B 18 -13.433 9.713 -2.873 1.00 9.77 C ATOM 309 O VAL B 18 -14.472 9.937 -3.457 1.00 16.86 O ATOM 310 CB VAL B 18 -13.604 8.974 -0.463 1.00 14.39 C ATOM 311 CG1 VAL B 18 -14.784 9.899 -0.282 1.00 11.72 C ATOM 312 CG2 VAL B 18 -13.862 7.763 0.393 1.00 12.58 C ATOM 313 N CYS B 19 -12.422 10.518 -2.958 1.00 9.03 N ATOM 314 CA CYS B 19 -12.433 11.758 -3.756 1.00 8.88 C ATOM 315 C CYS B 19 -11.994 11.555 -5.212 1.00 14.69 C ATOM 316 O CYS B 19 -12.410 12.303 -6.126 1.00 16.46 O ATOM 317 CB CYS B 19 -11.558 12.719 -3.005 1.00 11.19 C ATOM 318 SG CYS B 19 -12.040 13.127 -1.344 1.00 10.10 S ATOM 319 N GLY B 20 -11.149 10.609 -5.463 1.00 17.12 N ATOM 320 CA GLY B 20 -10.685 10.359 -6.851 1.00 21.59 C ATOM 321 C GLY B 20 -10.275 11.650 -7.524 1.00 21.38 C ATOM 322 O GLY B 20 -9.494 12.483 -7.053 1.00 20.41 O ATOM 323 N GLU B 21 -10.784 11.844 -8.710 1.00 29.76 2 N ATOM 324 CA GLU B 21 -10.398 13.043 -9.501 1.00 24.44 2 C ATOM 325 C GLU B 21 -10.898 14.356 -9.065 1.00 19.21 2 C ATOM 326 O GLU B 21 -10.430 15.331 -9.665 1.00 19.00 2 O ATOM 327 CB GLU B 21 -10.776 12.724 -10.968 1.00 28.66 2 C ATOM 328 CG AGLU B 21 -12.310 12.519 -11.045 0.50 56.11 2 C ATOM 329 CG BGLU B 21 -9.804 13.415 -11.966 0.50 75.35 2 C ATOM 330 CD AGLU B 21 -12.707 11.349 -11.901 0.50 62.47 2 C ATOM 331 CD BGLU B 21 -9.689 13.292 -13.466 0.50 52.68 2 C ATOM 332 OE1AGLU B 21 -12.515 10.193 -11.564 0.50 48.34 2 O ATOM 333 OE1BGLU B 21 -10.540 12.768 -14.159 0.50 50.28 2 O ATOM 334 OE2AGLU B 21 -13.225 11.772 -12.958 0.50 49.92 2 O ATOM 335 OE2BGLU B 21 -8.505 13.537 -13.781 0.50 27.33 2 O ATOM 336 N ARG B 22 -11.703 14.491 -8.034 1.00 15.49 2 N ATOM 337 CA ARG B 22 -12.089 15.732 -7.456 1.00 16.44 2 C ATOM 338 C ARG B 22 -10.797 16.222 -6.745 1.00 17.70 2 C ATOM 339 O ARG B 22 -10.636 17.458 -6.608 1.00 21.36 2 O ATOM 340 CB ARG B 22 -13.234 15.678 -6.464 1.00 21.99 2 C ATOM 341 CG ARG B 22 -14.645 15.427 -7.037 1.00 57.89 2 C ATOM 342 CD ARG B 22 -15.675 15.167 -5.960 1.00 31.23 2 C ATOM 343 NE AARG B 22 -15.739 16.404 -5.124 0.50 16.46 2 N ATOM 344 NE BARG B 22 -15.629 13.808 -5.271 0.50 17.69 2 N ATOM 345 CZ AARG B 22 -16.608 16.581 -4.143 0.50 39.57 2 C ATOM 346 CZ BARG B 22 -16.379 13.225 -4.283 0.50 33.09 2 C ATOM 347 NH1AARG B 22 -16.743 17.672 -3.416 0.50 20.14 2 N ATOM 348 NH1BARG B 22 -16.987 14.046 -3.392 0.50 51.50 2 N ATOM 349 NH2AARG B 22 -17.405 15.551 -3.871 0.50 35.40 2 N ATOM 350 NH2BARG B 22 -16.705 11.943 -4.184 0.50 19.59 2 N ATOM 351 N GLY B 23 -10.007 15.246 -6.287 1.00 19.18 N ATOM 352 CA GLY B 23 -8.844 15.673 -5.491 1.00 11.89 C ATOM 353 C GLY B 23 -9.339 15.932 -4.075 1.00 12.83 C ATOM 354 O GLY B 23 -10.524 15.922 -3.626 1.00 14.47 O ATOM 355 N PHE B 24 -8.343 16.165 -3.187 1.00 12.54 N ATOM 356 CA PHE B 24 -8.584 16.432 -1.765 1.00 10.08 C ATOM 357 C PHE B 24 -7.488 17.220 -1.123 1.00 10.77 C ATOM 358 O PHE B 24 -6.411 17.409 -1.657 1.00 10.93 O ATOM 359 CB PHE B 24 -8.754 15.111 -1.032 1.00 3.80 C ATOM 360 CG PHE B 24 -7.638 14.114 -1.034 1.00 5.98 C ATOM 361 CD1 PHE B 24 -7.488 13.202 -2.069 1.00 5.61 C ATOM 362 CD2 PHE B 24 -6.667 14.205 -0.036 1.00 8.93 C ATOM 363 CE1 PHE B 24 -6.375 12.338 -2.106 1.00 14.64 C ATOM 364 CE2 PHE B 24 -5.573 13.387 0.027 1.00 11.74 C ATOM 365 CZ PHE B 24 -5.457 12.470 -1.008 1.00 9.78 C ATOM 366 N PHE B 25 -7.717 17.612 0.116 1.00 14.20 1 N ATOM 367 CA PHE B 25 -6.813 18.302 1.052 1.00 12.03 1 C ATOM 368 C PHE B 25 -6.569 17.356 2.221 1.00 12.69 1 C ATOM 369 O PHE B 25 -7.485 16.788 2.757 1.00 15.22 1 O ATOM 370 CB PHE B 25 -7.387 19.633 1.684 1.00 17.25 1 C ATOM 371 CG PHE B 25 -7.105 20.689 0.637 1.00 30.38 1 C ATOM 372 CD1 PHE B 25 -7.842 20.802 -0.543 1.00 61.20 1 C ATOM 373 CD2 PHE B 25 -6.003 21.541 0.896 1.00 56.90 1 C ATOM 374 CE1 PHE B 25 -7.445 21.790 -1.461 1.00 29.52 1 C ATOM 375 CE2 PHE B 25 -5.648 22.564 -0.027 1.00 40.31 1 C ATOM 376 CZ PHE B 25 -6.382 22.681 -1.235 1.00 30.38 1 C ATOM 377 N TYR B 26 -5.345 17.202 2.583 1.00 11.25 N ATOM 378 CA TYR B 26 -4.996 16.333 3.717 1.00 10.42 C ATOM 379 C TYR B 26 -4.445 17.350 4.714 1.00 15.08 C ATOM 380 O TYR B 26 -3.350 17.906 4.518 1.00 14.52 O ATOM 381 CB TYR B 26 -3.949 15.288 3.319 1.00 9.51 C ATOM 382 CG TYR B 26 -3.404 14.530 4.474 1.00 12.61 C ATOM 383 CD1 TYR B 26 -4.243 13.688 5.178 1.00 20.50 C ATOM 384 CD2 TYR B 26 -2.105 14.676 4.857 1.00 13.88 C ATOM 385 CE1 TYR B 26 -3.652 12.967 6.246 1.00 16.38 C ATOM 386 CE2 TYR B 26 -1.577 14.010 5.941 1.00 10.97 C ATOM 387 CZ TYR B 26 -2.347 13.149 6.642 1.00 11.71 C ATOM 388 OH TYR B 26 -1.853 12.447 7.734 1.00 16.39 O ATOM 389 N THR B 27 -5.287 17.537 5.752 1.00 15.47 N ATOM 390 CA THR B 27 -4.902 18.555 6.772 1.00 20.05 C ATOM 391 C THR B 27 -4.834 18.053 8.250 1.00 15.09 C ATOM 392 O THR B 27 -5.825 18.282 8.943 1.00 22.56 O ATOM 393 CB THR B 27 -5.856 19.825 6.753 1.00 26.34 C ATOM 394 OG1ATHR B 27 -7.228 19.328 6.558 0.50 39.91 O ATOM 395 OG1BTHR B 27 -5.691 20.478 5.511 0.50 29.43 O ATOM 396 CG2ATHR B 27 -5.505 20.781 5.606 0.50 34.53 C ATOM 397 CG2BTHR B 27 -5.413 20.850 7.858 0.50 34.13 C ATOM 398 N PRO B 28 -3.702 17.548 8.603 1.00 18.26 N ATOM 399 CA PRO B 28 -3.494 17.055 9.954 1.00 21.56 C ATOM 400 C PRO B 28 -3.306 18.220 10.892 1.00 22.68 C ATOM 401 O PRO B 28 -3.072 19.330 10.484 1.00 21.93 O ATOM 402 CB PRO B 28 -2.249 16.209 9.808 1.00 21.60 C ATOM 403 CG PRO B 28 -1.544 16.617 8.595 1.00 21.39 C ATOM 404 CD PRO B 28 -2.526 17.320 7.778 1.00 14.32 C ATOM 405 N LYS B 29 -3.452 17.975 12.175 1.00 26.27 N ATOM 406 CA LYS B 29 -3.227 18.941 13.307 1.00 23.17 C ATOM 407 C LYS B 29 -1.707 18.995 13.459 1.00 52.81 C ATOM 408 O LYS B 29 -1.026 17.919 13.406 1.00 39.37 O ATOM 409 CB LYS B 29 -3.764 18.417 14.615 1.00 22.26 C ATOM 410 CG LYS B 29 -3.990 19.385 15.801 1.00 48.01 C ATOM 411 CD LYS B 29 -5.153 18.811 16.622 1.00 37.36 C ATOM 412 CE LYS B 29 -5.067 18.493 18.087 1.00 53.09 C ATOM 413 NZ LYS B 29 -4.208 19.418 18.841 1.00 61.16 N ATOM 414 N ALA B 30 -1.166 20.052 13.779 1.00 53.30 3 N ATOM 415 CA ALA B 30 0.148 20.539 13.902 1.00 45.30 3 C ATOM 416 C ALA B 30 0.991 20.467 15.167 1.00 50.30 3 C ATOM 417 O ALA B 30 0.427 20.710 16.268 1.00 62.63 3 O ATOM 418 CB ALA B 30 0.033 22.113 13.690 1.00 53.30 3 C ATOM 419 OXT ALA B 30 2.226 20.205 15.000 1.00 76.30 3 O ATOM 421 N GLY C 1 -0.643 19.956 -14.073 1.00 26.16 1 N ATOM 422 CA GLY C 1 -0.389 20.033 -12.615 1.00 30.96 1 C ATOM 423 C GLY C 1 0.447 18.825 -12.180 1.00 33.76 1 C ATOM 424 O GLY C 1 1.216 18.311 -13.006 1.00 21.35 1 O ATOM 425 N ILE C 2 0.244 18.434 -10.942 1.00 23.96 1 N ATOM 426 CA ILE C 2 1.003 17.290 -10.393 1.00 15.36 1 C ATOM 427 C ILE C 2 0.946 16.025 -11.185 1.00 13.59 1 C ATOM 428 O ILE C 2 1.971 15.359 -11.278 1.00 17.19 1 O ATOM 429 CB ILE C 2 0.491 17.013 -8.931 1.00 16.47 1 C ATOM 430 CG1 ILE C 2 1.539 16.143 -8.164 1.00 15.91 1 C ATOM 431 CG2 ILE C 2 -0.969 16.533 -8.863 1.00 17.06 1 C ATOM 432 CD1 ILE C 2 1.081 15.828 -6.720 1.00 19.56 1 C ATOM 433 N VAL C 3 -0.179 15.655 -11.786 1.00 13.55 1 N ATOM 434 CA VAL C 3 -0.278 14.455 -12.591 1.00 17.58 1 C ATOM 435 C VAL C 3 0.590 14.454 -13.881 1.00 21.18 1 C ATOM 436 O VAL C 3 1.245 13.451 -14.197 1.00 19.26 1 O ATOM 437 CB VAL C 3 -1.709 14.136 -12.915 1.00 26.49 1 C ATOM 438 CG1 VAL C 3 -1.808 12.868 -13.745 1.00 30.71 1 C ATOM 439 CG2 VAL C 3 -2.567 13.989 -11.662 1.00 16.85 1 C ATOM 440 N GLU C 4 0.621 15.590 -14.497 1.00 24.23 1 N ATOM 441 CA GLU C 4 1.481 15.743 -15.686 1.00 23.06 1 C ATOM 442 C GLU C 4 2.966 15.744 -15.343 1.00 19.78 1 C ATOM 443 O GLU C 4 3.805 15.198 -16.061 1.00 29.30 1 O ATOM 444 CB GLU C 4 1.063 17.059 -16.361 1.00 24.43 1 C ATOM 445 CG GLU C 4 -0.349 16.900 -16.964 1.00 19.87 1 C ATOM 446 CD GLU C 4 -1.541 17.024 -16.030 1.00 27.93 1 C ATOM 447 OE1 GLU C 4 -2.429 16.169 -16.211 1.00 37.08 1 O ATOM 448 OE2 GLU C 4 -1.527 17.967 -15.181 1.00 27.92 1 O ATOM 449 N GLN C 5 3.289 16.386 -14.236 1.00 17.90 1 N ATOM 450 CA GLN C 5 4.695 16.445 -13.800 1.00 17.90 1 C ATOM 451 C GLN C 5 5.206 15.104 -13.307 1.00 23.62 1 C ATOM 452 O GLN C 5 6.331 14.684 -13.578 1.00 26.25 1 O ATOM 453 CB GLN C 5 4.820 17.553 -12.780 1.00 22.64 1 C ATOM 454 CG GLN C 5 4.373 18.969 -13.199 1.00 32.56 1 C ATOM 455 CD GLN C 5 5.405 19.755 -12.404 1.00 59.85 1 C ATOM 456 OE1 GLN C 5 6.478 19.979 -12.947 1.00 50.22 1 O ATOM 457 NE2 GLN C 5 4.976 19.940 -11.148 1.00 56.46 1 N ATOM 458 N CYS C 6 4.386 14.408 -12.514 1.00 20.45 N ATOM 459 CA CYS C 6 4.949 13.166 -11.921 1.00 20.95 C ATOM 460 C CYS C 6 4.472 11.875 -12.436 1.00 18.67 C ATOM 461 O CYS C 6 5.127 10.851 -12.293 1.00 17.98 O ATOM 462 CB CYS C 6 4.732 13.264 -10.354 1.00 16.76 C ATOM 463 SG CYS C 6 5.416 14.719 -9.509 1.00 20.00 S ATOM 464 N CYS C 7 3.347 11.802 -13.063 1.00 15.93 N ATOM 465 CA CYS C 7 2.858 10.515 -13.612 1.00 10.31 C ATOM 466 C CYS C 7 3.090 10.422 -15.112 1.00 27.34 C ATOM 467 O CYS C 7 3.601 9.455 -15.603 1.00 24.77 O ATOM 468 CB CYS C 7 1.348 10.332 -13.329 1.00 17.60 C ATOM 469 SG CYS C 7 0.602 8.899 -13.976 1.00 19.30 S ATOM 470 N THR C 8 2.691 11.395 -15.898 1.00 22.31 N ATOM 471 CA THR C 8 2.912 11.356 -17.382 1.00 20.22 C ATOM 472 C THR C 8 4.408 11.508 -17.641 1.00 29.24 C ATOM 473 O THR C 8 5.051 10.716 -18.357 1.00 25.27 O ATOM 474 CB THR C 8 1.993 12.487 -17.997 1.00 28.76 C ATOM 475 OG1 THR C 8 0.590 12.071 -17.868 1.00 41.93 O ATOM 476 CG2 THR C 8 2.536 12.795 -19.370 1.00 39.10 C ATOM 477 N SER C 9 4.957 12.549 -16.969 1.00 23.04 N ATOM 478 CA SER C 9 6.438 12.783 -17.031 1.00 23.81 C ATOM 479 C SER C 9 7.038 12.104 -15.796 1.00 22.97 C ATOM 480 O SER C 9 6.505 11.080 -15.351 1.00 28.36 O ATOM 481 CB SER C 9 6.838 14.249 -17.258 1.00 22.96 C ATOM 482 OG SER C 9 8.266 14.523 -17.319 1.00 30.96 O ATOM 483 N ILE C 10 8.157 12.532 -15.274 1.00 18.48 N ATOM 484 CA ILE C 10 8.820 12.068 -14.116 1.00 14.18 C ATOM 485 C ILE C 10 9.162 13.268 -13.217 1.00 22.06 C ATOM 486 O ILE C 10 9.398 14.336 -13.807 1.00 21.37 O ATOM 487 CB ILE C 10 10.082 11.219 -14.296 1.00 14.27 C ATOM 488 CG1 ILE C 10 11.168 12.058 -14.941 1.00 17.05 C ATOM 489 CG2 ILE C 10 9.771 9.901 -15.075 1.00 23.12 C ATOM 490 CD1 ILE C 10 12.447 11.250 -15.181 1.00 28.86 C ATOM 491 N CYS C 11 9.158 13.001 -11.897 1.00 17.73 N ATOM 492 CA CYS C 11 9.488 14.178 -11.063 1.00 13.63 C ATOM 493 C CYS C 11 10.301 13.733 -9.869 1.00 24.12 C ATOM 494 O CYS C 11 10.238 12.518 -9.595 1.00 27.63 O ATOM 495 CB CYS C 11 8.284 14.934 -10.501 1.00 24.47 C ATOM 496 SG CYS C 11 7.324 13.971 -9.301 1.00 22.60 S ATOM 497 N SER C 12 10.941 14.682 -9.241 1.00 20.64 N ATOM 498 CA SER C 12 11.739 14.434 -8.095 1.00 19.89 C ATOM 499 C SER C 12 10.978 14.612 -6.784 1.00 26.49 C ATOM 500 O SER C 12 9.925 15.241 -6.843 1.00 17.94 O ATOM 501 CB SER C 12 12.896 15.478 -7.911 1.00 22.13 C ATOM 502 OG SER C 12 12.280 16.737 -7.889 1.00 25.55 O ATOM 503 N LEU C 13 11.522 14.165 -5.654 1.00 20.92 N ATOM 504 CA LEU C 13 10.827 14.392 -4.422 1.00 18.59 C ATOM 505 C LEU C 13 10.811 15.860 -4.099 1.00 17.62 C ATOM 506 O LEU C 13 9.865 16.311 -3.427 1.00 17.56 O ATOM 507 CB LEU C 13 11.451 13.616 -3.261 1.00 24.54 C ATOM 508 CG LEU C 13 11.620 12.137 -3.475 1.00 37.60 C ATOM 509 CD1 LEU C 13 12.386 11.586 -2.273 1.00 42.94 C ATOM 510 CD2 LEU C 13 10.209 11.562 -3.628 1.00 33.13 C ATOM 511 N TYR C 14 11.756 16.642 -4.538 1.00 19.39 N ATOM 512 CA TYR C 14 11.756 18.053 -4.253 1.00 15.81 C ATOM 513 C TYR C 14 10.632 18.665 -4.977 1.00 16.49 C ATOM 514 O TYR C 14 10.098 19.673 -4.517 1.00 24.31 O ATOM 515 CB TYR C 14 13.061 18.792 -4.698 1.00 23.42 C ATOM 516 CG TYR C 14 14.244 18.334 -3.884 1.00 22.68 C ATOM 517 CD1 TYR C 14 14.406 18.926 -2.643 1.00 37.43 C ATOM 518 CD2 TYR C 14 15.065 17.294 -4.321 1.00 44.52 C ATOM 519 CE1 TYR C 14 15.469 18.455 -1.806 1.00 35.18 C ATOM 520 CE2 TYR C 14 16.138 16.837 -3.558 1.00 39.13 C ATOM 521 CZ TYR C 14 16.305 17.440 -2.304 1.00 43.24 C ATOM 522 OH TYR C 14 17.325 17.067 -1.472 1.00 40.09 O ATOM 523 N GLN C 15 10.286 18.189 -6.156 1.00 16.44 N ATOM 524 CA GLN C 15 9.175 18.706 -6.908 1.00 13.87 C ATOM 525 C GLN C 15 7.940 18.402 -6.108 1.00 16.45 C ATOM 526 O GLN C 15 7.042 19.228 -6.047 1.00 17.74 O ATOM 527 CB GLN C 15 9.021 18.202 -8.378 1.00 19.83 C ATOM 528 CG GLN C 15 10.045 18.695 -9.368 1.00 27.50 C ATOM 529 CD GLN C 15 10.002 18.165 -10.771 1.00 46.46 C ATOM 530 OE1 GLN C 15 10.459 17.057 -11.040 1.00 43.32 O ATOM 531 NE2 GLN C 15 9.456 18.889 -11.761 1.00 35.38 N ATOM 532 N LEU C 16 7.841 17.245 -5.491 1.00 18.47 N ATOM 533 CA LEU C 16 6.580 16.984 -4.783 1.00 17.18 C ATOM 534 C LEU C 16 6.311 17.904 -3.587 1.00 21.36 C ATOM 535 O LEU C 16 5.195 18.069 -3.079 1.00 17.34 O ATOM 536 CB LEU C 16 6.542 15.527 -4.227 1.00 17.15 C ATOM 537 CG LEU C 16 6.500 14.520 -5.341 1.00 17.53 C ATOM 538 CD1 LEU C 16 6.477 13.227 -4.593 1.00 22.82 C ATOM 539 CD2 LEU C 16 5.117 14.493 -5.991 1.00 18.33 C ATOM 540 N GLU C 17 7.389 18.427 -3.040 1.00 16.47 N ATOM 541 CA GLU C 17 7.353 19.319 -1.959 1.00 10.93 C ATOM 542 C GLU C 17 6.614 20.601 -2.282 1.00 11.20 C ATOM 543 O GLU C 17 6.183 21.310 -1.386 1.00 13.69 O ATOM 544 CB GLU C 17 8.751 19.800 -1.584 1.00 16.99 C ATOM 545 CG GLU C 17 9.178 18.980 -0.408 1.00 22.69 C ATOM 546 CD GLU C 17 10.397 19.524 0.269 1.00 26.38 C ATOM 547 OE1 GLU C 17 11.270 20.013 -0.342 1.00 26.42 O ATOM 548 OE2 GLU C 17 10.358 19.291 1.470 1.00 30.68 O ATOM 549 N ASN C 18 6.466 20.844 -3.575 1.00 13.42 N ATOM 550 CA ASN C 18 5.707 22.010 -4.006 1.00 12.91 C ATOM 551 C ASN C 18 4.238 21.879 -3.683 1.00 14.96 C ATOM 552 O ASN C 18 3.506 22.887 -3.698 1.00 17.72 O ATOM 553 CB ASN C 18 5.894 22.279 -5.506 1.00 16.62 C ATOM 554 CG ASN C 18 7.286 22.755 -5.884 1.00 20.64 C ATOM 555 OD1 ASN C 18 7.761 22.375 -6.927 1.00 28.41 O ATOM 556 ND2 ASN C 18 7.836 23.540 -4.999 1.00 26.53 N ATOM 557 N TYR C 19 3.683 20.717 -3.420 1.00 10.42 N ATOM 558 CA TYR C 19 2.315 20.489 -3.110 1.00 11.44 C ATOM 559 C TYR C 19 2.035 20.284 -1.641 1.00 19.22 C ATOM 560 O TYR C 19 0.884 20.008 -1.330 1.00 14.52 O ATOM 561 CB TYR C 19 1.745 19.342 -3.938 1.00 13.89 C ATOM 562 CG TYR C 19 1.995 19.579 -5.394 1.00 13.15 C ATOM 563 CD1 TYR C 19 1.176 20.360 -6.185 1.00 15.85 C ATOM 564 CD2 TYR C 19 3.101 19.022 -6.004 1.00 20.18 C ATOM 565 CE1 TYR C 19 1.482 20.590 -7.526 1.00 15.80 C ATOM 566 CE2 TYR C 19 3.427 19.257 -7.342 1.00 20.94 C ATOM 567 CZ TYR C 19 2.600 20.077 -8.111 1.00 16.07 C ATOM 568 OH TYR C 19 2.930 20.198 -9.438 1.00 28.20 O ATOM 569 N CYS C 20 2.997 20.523 -0.779 1.00 15.85 N ATOM 570 CA CYS C 20 2.816 20.515 0.660 1.00 12.75 C ATOM 571 C CYS C 20 2.167 21.848 1.080 1.00 18.29 C ATOM 572 O CYS C 20 2.424 22.842 0.449 1.00 26.63 O ATOM 573 CB CYS C 20 4.116 20.329 1.465 1.00 12.02 C ATOM 574 SG CYS C 20 5.109 18.925 1.079 1.00 13.70 S ATOM 575 N ASN C 21 1.396 21.899 2.168 1.00 17.14 N ATOM 576 CA ASN C 21 0.814 23.152 2.677 1.00 22.18 C ATOM 577 C ASN C 21 1.879 23.650 3.681 1.00 31.46 C ATOM 578 O ASN C 21 2.937 22.991 3.836 1.00 44.77 O ATOM 579 CB ASN C 21 -0.433 22.757 3.387 1.00 21.67 C ATOM 580 CG ASN C 21 -1.636 22.166 2.742 1.00 29.17 C ATOM 581 OD1 ASN C 21 -2.062 22.468 1.647 1.00 33.63 O ATOM 582 ND2 ASN C 21 -2.242 21.277 3.591 1.00 33.21 N ATOM 583 OXT ASN C 21 1.575 24.585 4.398 1.00 52.38 O ATOM 585 N PHE D 1 18.330 11.816 -3.893 1.00 61.50 N ATOM 586 CA PHE D 1 17.047 11.272 -4.371 1.00 28.75 C ATOM 587 C PHE D 1 17.165 10.885 -5.854 1.00 45.77 C ATOM 588 O PHE D 1 18.169 11.137 -6.550 1.00 49.85 O ATOM 589 CB PHE D 1 15.801 12.158 -4.041 1.00 30.01 C ATOM 590 CG PHE D 1 16.035 12.424 -2.571 1.00 31.74 C ATOM 591 CD1 PHE D 1 15.980 11.294 -1.745 1.00 39.79 C ATOM 592 CD2 PHE D 1 16.425 13.629 -2.070 1.00 31.26 C ATOM 593 CE1 PHE D 1 16.219 11.375 -0.405 1.00 31.66 C ATOM 594 CE2 PHE D 1 16.706 13.719 -0.715 1.00 53.74 C ATOM 595 CZ PHE D 1 16.609 12.612 0.115 1.00 37.15 C ATOM 596 N VAL D 2 16.117 10.168 -6.274 1.00 33.71 N ATOM 597 CA VAL D 2 16.006 9.666 -7.682 1.00 24.16 C ATOM 598 C VAL D 2 14.648 10.218 -8.239 1.00 33.79 C ATOM 599 O VAL D 2 13.733 10.588 -7.495 1.00 22.26 O ATOM 600 CB VAL D 2 16.128 8.144 -7.911 1.00 27.80 C ATOM 601 CG1 VAL D 2 17.529 7.562 -7.875 1.00 85.81 C ATOM 602 CG2 VAL D 2 15.239 7.326 -6.976 1.00 36.43 C ATOM 603 N ASN D 3 14.564 10.315 -9.558 1.00 19.91 N ATOM 604 CA ASN D 3 13.383 10.694 -10.332 1.00 33.51 C ATOM 605 C ASN D 3 12.449 9.525 -10.618 1.00 27.19 C ATOM 606 O ASN D 3 12.946 8.479 -11.058 1.00 35.28 O ATOM 607 CB ASN D 3 13.966 11.427 -11.571 1.00 28.03 C ATOM 608 CG ASN D 3 14.214 12.869 -11.102 1.00 36.72 C ATOM 609 OD1 ASN D 3 14.425 13.813 -11.829 1.00 71.83 O ATOM 610 ND2 ASN D 3 14.114 13.118 -9.791 1.00 69.95 N ATOM 611 N GLN D 4 11.128 9.652 -10.488 1.00 38.71 N ATOM 612 CA GLN D 4 10.224 8.523 -10.782 1.00 30.37 C ATOM 613 C GLN D 4 8.833 8.864 -11.345 1.00 13.92 C ATOM 614 O GLN D 4 8.361 10.028 -11.197 1.00 25.56 O ATOM 615 CB GLN D 4 9.983 7.921 -9.378 1.00 38.84 C ATOM 616 CG GLN D 4 10.350 6.429 -9.194 1.00 40.71 C ATOM 617 CD GLN D 4 10.515 6.248 -7.678 1.00 31.29 C ATOM 618 OE1 GLN D 4 10.490 5.138 -7.268 1.00 47.62 O ATOM 619 NE2 GLN D 4 10.697 7.383 -6.997 1.00 30.17 N ATOM 620 N HIS D 5 8.291 7.803 -12.000 1.00 13.87 1 N ATOM 621 CA HIS D 5 6.903 7.919 -12.482 1.00 16.22 1 C ATOM 622 C HIS D 5 6.029 7.528 -11.252 1.00 16.61 1 C ATOM 623 O HIS D 5 6.115 6.355 -10.822 1.00 21.77 1 O ATOM 624 CB HIS D 5 6.427 7.086 -13.663 1.00 24.93 1 C ATOM 625 CG HIS D 5 6.855 7.450 -15.054 1.00 32.91 1 C ATOM 626 ND1 HIS D 5 6.285 8.338 -15.876 1.00 31.86 1 N ATOM 627 CD2 HIS D 5 7.867 6.966 -15.822 1.00 31.55 1 C ATOM 628 CE1 HIS D 5 6.866 8.458 -17.068 1.00 28.50 1 C ATOM 629 NE2 HIS D 5 7.838 7.587 -17.015 1.00 18.29 1 N ATOM 630 N LEU D 6 5.259 8.452 -10.792 1.00 11.23 N ATOM 631 CA LEU D 6 4.302 8.232 -9.639 1.00 22.97 C ATOM 632 C LEU D 6 2.854 8.566 -10.048 1.00 11.62 C ATOM 633 O LEU D 6 2.505 9.705 -10.335 1.00 14.32 O ATOM 634 CB LEU D 6 4.815 9.069 -8.489 1.00 16.96 C ATOM 635 CG LEU D 6 6.253 8.828 -7.985 1.00 18.92 C ATOM 636 CD1 LEU D 6 6.828 10.000 -7.271 1.00 17.11 C ATOM 637 CD2 LEU D 6 6.091 7.594 -7.091 1.00 18.40 C ATOM 638 N CYS D 7 2.119 7.495 -10.108 1.00 13.70 N ATOM 639 CA CYS D 7 0.745 7.570 -10.582 1.00 18.64 C ATOM 640 C CYS D 7 -0.288 7.058 -9.564 1.00 17.90 C ATOM 641 O CYS D 7 0.016 6.138 -8.853 1.00 18.63 O ATOM 642 CB CYS D 7 0.607 6.723 -11.869 1.00 31.44 C ATOM 643 SG CYS D 7 1.635 7.350 -13.232 1.00 20.00 S ATOM 644 N GLY D 8 -1.440 7.618 -9.644 1.00 19.94 N ATOM 645 CA GLY D 8 -2.580 7.155 -8.776 1.00 18.12 C ATOM 646 C GLY D 8 -2.305 7.237 -7.329 1.00 8.63 C ATOM 647 O GLY D 8 -1.914 8.246 -6.763 1.00 13.74 O ATOM 648 N SER D 9 -2.656 6.101 -6.694 1.00 11.65 N ATOM 649 CA SER D 9 -2.483 5.997 -5.227 1.00 12.39 C ATOM 650 C SER D 9 -1.032 6.120 -4.867 1.00 8.86 C ATOM 651 O SER D 9 -0.760 6.584 -3.762 1.00 9.84 O ATOM 652 CB SER D 9 -3.264 4.870 -4.568 1.00 14.54 C ATOM 653 OG SER D 9 -2.756 3.670 -5.015 1.00 21.40 O ATOM 654 N HIS D 10 -0.166 5.698 -5.800 1.00 8.91 N ATOM 655 CA HIS D 10 1.270 5.805 -5.452 1.00 9.09 C ATOM 656 C HIS D 10 1.755 7.227 -5.317 1.00 7.69 C ATOM 657 O HIS D 10 2.658 7.481 -4.533 1.00 11.42 O ATOM 658 CB HIS D 10 2.092 5.048 -6.482 1.00 8.95 C ATOM 659 CG HIS D 10 1.707 3.599 -6.615 1.00 8.78 C ATOM 660 ND1 HIS D 10 1.951 2.701 -5.608 1.00 13.99 N ATOM 661 CD2 HIS D 10 1.059 2.922 -7.561 1.00 11.16 C ATOM 662 CE1 HIS D 10 1.536 1.530 -6.025 1.00 8.79 C ATOM 663 NE2 HIS D 10 0.948 1.628 -7.159 1.00 11.60 N ATOM 664 N LEU D 11 1.142 8.109 -6.070 1.00 9.45 N ATOM 665 CA LEU D 11 1.434 9.541 -6.053 1.00 9.98 C ATOM 666 C LEU D 11 1.027 10.155 -4.729 1.00 5.91 C ATOM 667 O LEU D 11 1.818 10.853 -4.084 1.00 8.83 O ATOM 668 CB LEU D 11 0.815 10.196 -7.249 1.00 10.51 C ATOM 669 CG LEU D 11 1.105 11.705 -7.294 1.00 13.37 C ATOM 670 CD1 LEU D 11 2.526 12.118 -7.270 1.00 11.72 C ATOM 671 CD2 LEU D 11 0.404 12.225 -8.564 1.00 16.22 C ATOM 672 N VAL D 12 -0.188 9.816 -4.302 1.00 6.52 N ATOM 673 CA VAL D 12 -0.534 10.395 -2.938 1.00 6.95 C ATOM 674 C VAL D 12 0.207 9.758 -1.787 1.00 5.55 C ATOM 675 O VAL D 12 0.467 10.475 -0.761 1.00 8.60 O ATOM 676 CB VAL D 12 -2.065 10.355 -2.790 1.00 14.07 C ATOM 677 CG1 VAL D 12 -2.687 11.271 -3.899 1.00 16.64 C ATOM 678 CG2 VAL D 12 -2.636 9.010 -2.737 1.00 14.03 C ATOM 679 N GLU D 13 0.681 8.537 -1.890 1.00 8.61 N ATOM 680 CA GLU D 13 1.509 7.903 -0.866 1.00 7.25 C ATOM 681 C GLU D 13 2.815 8.631 -0.804 1.00 7.02 C ATOM 682 O GLU D 13 3.403 8.915 0.274 1.00 11.89 O ATOM 683 CB GLU D 13 1.770 6.435 -1.051 1.00 11.84 C ATOM 684 CG GLU D 13 0.458 5.634 -0.816 1.00 27.71 C ATOM 685 CD GLU D 13 0.536 4.937 0.492 1.00 62.15 C ATOM 686 OE1 GLU D 13 1.499 5.094 1.172 1.00 28.12 O ATOM 687 OE2 GLU D 13 -0.429 4.258 0.726 1.00 32.97 O ATOM 688 N ALA D 14 3.390 9.046 -1.888 1.00 9.58 N ATOM 689 CA ALA D 14 4.643 9.836 -1.985 1.00 10.00 C ATOM 690 C ALA D 14 4.495 11.218 -1.377 1.00 10.02 C ATOM 691 O ALA D 14 5.373 11.718 -0.675 1.00 12.34 O ATOM 692 CB ALA D 14 5.151 9.884 -3.366 1.00 9.23 C ATOM 693 N LEU D 15 3.340 11.836 -1.609 1.00 8.93 N ATOM 694 CA LEU D 15 3.014 13.121 -1.053 1.00 9.97 C ATOM 695 C LEU D 15 2.968 13.020 0.450 1.00 16.23 C ATOM 696 O LEU D 15 3.462 13.914 1.142 1.00 11.63 O ATOM 697 CB LEU D 15 1.719 13.654 -1.641 1.00 9.29 C ATOM 698 CG LEU D 15 1.771 14.340 -2.979 1.00 10.49 C ATOM 699 CD1 LEU D 15 0.398 14.483 -3.556 1.00 12.99 C ATOM 700 CD2 LEU D 15 2.487 15.663 -2.804 1.00 15.87 C ATOM 701 N TYR D 16 2.313 11.974 0.938 1.00 11.90 N ATOM 702 CA TYR D 16 2.254 11.791 2.374 1.00 8.84 C ATOM 703 C TYR D 16 3.662 11.710 3.013 1.00 11.08 C ATOM 704 O TYR D 16 3.925 12.338 4.014 1.00 10.74 O ATOM 705 CB TYR D 16 1.409 10.545 2.657 1.00 8.68 C ATOM 706 CG TYR D 16 1.408 10.201 4.150 1.00 9.93 C ATOM 707 CD1 TYR D 16 0.611 10.879 5.091 1.00 13.27 C ATOM 708 CD2 TYR D 16 2.232 9.163 4.535 1.00 10.34 C ATOM 709 CE1 TYR D 16 0.657 10.554 6.429 1.00 11.61 C ATOM 710 CE2 TYR D 16 2.284 8.846 5.894 1.00 17.86 C ATOM 711 CZ TYR D 16 1.518 9.554 6.843 1.00 13.23 C ATOM 712 OH TYR D 16 1.664 9.081 8.177 1.00 17.80 O ATOM 713 N LEU D 17 4.478 10.910 2.349 1.00 9.51 N ATOM 714 CA LEU D 17 5.832 10.719 2.819 1.00 8.94 C ATOM 715 C LEU D 17 6.672 11.993 2.879 1.00 12.51 C ATOM 716 O LEU D 17 7.395 12.298 3.853 1.00 13.68 O ATOM 717 CB LEU D 17 6.573 9.683 1.932 1.00 12.01 C ATOM 718 CG LEU D 17 7.784 9.141 2.606 1.00 26.75 C ATOM 719 CD1 LEU D 17 7.274 8.084 3.613 1.00 27.77 C ATOM 720 CD2 LEU D 17 8.533 8.579 1.435 1.00 36.25 C ATOM 721 N VAL D 18 6.585 12.773 1.784 1.00 10.21 N ATOM 722 CA VAL D 18 7.348 14.029 1.661 1.00 8.25 C ATOM 723 C VAL D 18 6.789 15.099 2.514 1.00 8.01 C ATOM 724 O VAL D 18 7.560 15.914 3.063 1.00 14.17 O ATOM 725 CB VAL D 18 7.357 14.409 0.176 1.00 8.24 C ATOM 726 CG1 VAL D 18 7.683 15.903 0.006 1.00 18.17 C ATOM 727 CG2 VAL D 18 8.321 13.582 -0.638 1.00 16.22 C ATOM 728 N CYS D 19 5.469 15.224 2.565 1.00 8.80 N ATOM 729 CA CYS D 19 4.790 16.327 3.282 1.00 10.89 C ATOM 730 C CYS D 19 4.550 16.076 4.760 1.00 20.41 C ATOM 731 O CYS D 19 4.771 17.057 5.513 1.00 17.13 O ATOM 732 CB CYS D 19 3.540 16.778 2.546 1.00 11.71 C ATOM 733 SG CYS D 19 3.846 17.363 0.909 1.00 11.30 S ATOM 734 N GLY D 20 4.108 14.860 5.076 1.00 15.31 N ATOM 735 CA GLY D 20 3.841 14.553 6.475 1.00 18.10 C ATOM 736 C GLY D 20 2.815 15.479 7.177 1.00 19.19 C ATOM 737 O GLY D 20 1.669 15.721 6.770 1.00 18.72 O ATOM 738 N GLU D 21 3.387 15.976 8.278 1.00 20.01 N ATOM 739 CA GLU D 21 2.659 16.847 9.244 1.00 23.69 C ATOM 740 C GLU D 21 2.237 18.138 8.636 1.00 19.09 C ATOM 741 O GLU D 21 1.246 18.727 9.109 1.00 24.03 O ATOM 742 CB GLU D 21 3.575 17.120 10.476 1.00 22.76 C ATOM 743 CG GLU D 21 5.075 17.192 10.046 1.00 53.97 C ATOM 744 CD GLU D 21 6.099 17.832 10.938 1.00 78.86 C ATOM 745 OE1 GLU D 21 5.775 18.563 11.863 1.00 73.07 O ATOM 746 OE2 GLU D 21 7.300 17.568 10.645 1.00 72.74 O ATOM 747 N ARG D 22 2.952 18.555 7.566 1.00 15.75 2 N ATOM 748 CA ARG D 22 2.552 19.835 6.996 1.00 21.02 2 C ATOM 749 C ARG D 22 1.231 19.779 6.228 1.00 30.79 2 C ATOM 750 O ARG D 22 0.558 20.740 5.955 1.00 22.02 2 O ATOM 751 CB ARG D 22 3.613 20.247 5.973 1.00 29.63 2 C ATOM 752 CG ARG D 22 5.024 20.325 6.450 1.00 16.81 2 C ATOM 753 CD ARG D 22 5.952 20.706 5.309 1.00 32.57 2 C ATOM 754 NE AARG D 22 5.584 21.912 4.554 0.50 23.88 2 N ATOM 755 NE BARG D 22 6.663 19.518 4.827 0.50 24.77 2 N ATOM 756 CZ AARG D 22 6.163 22.431 3.476 0.50 34.85 2 C ATOM 757 CZ BARG D 22 7.482 19.684 3.777 0.50 11.98 2 C ATOM 758 NH1AARG D 22 5.819 23.547 2.845 0.50 18.26 2 N ATOM 759 NH1BARG D 22 7.547 20.848 3.124 0.50 20.33 2 N ATOM 760 NH2AARG D 22 7.190 21.770 2.930 0.50 20.80 2 N ATOM 761 NH2BARG D 22 8.196 18.646 3.318 0.50 20.38 2 N ATOM 762 N GLY D 23 0.914 18.555 5.836 1.00 17.93 N ATOM 763 CA GLY D 23 -0.237 18.302 4.993 1.00 12.82 C ATOM 764 C GLY D 23 0.087 18.615 3.514 1.00 11.10 C ATOM 765 O GLY D 23 1.137 19.102 3.198 1.00 12.49 O ATOM 766 N PHE D 24 -0.903 18.290 2.672 1.00 11.76 N ATOM 767 CA PHE D 24 -0.774 18.497 1.209 1.00 10.21 C ATOM 768 C PHE D 24 -2.127 18.688 0.607 1.00 9.65 C ATOM 769 O PHE D 24 -3.142 18.470 1.204 1.00 12.03 O ATOM 770 CB PHE D 24 0.000 17.400 0.578 1.00 9.41 C ATOM 771 CG PHE D 24 -0.602 16.046 0.597 1.00 9.89 C ATOM 772 CD1 PHE D 24 -0.280 15.182 1.648 1.00 12.55 C ATOM 773 CD2 PHE D 24 -1.497 15.657 -0.387 1.00 12.14 C ATOM 774 CE1 PHE D 24 -0.863 13.901 1.714 1.00 19.03 C ATOM 775 CE2 PHE D 24 -2.049 14.388 -0.368 1.00 12.53 C ATOM 776 CZ PHE D 24 -1.737 13.486 0.692 1.00 14.23 C ATOM 777 N PHE D 25 -2.070 19.069 -0.693 1.00 8.89 1 N ATOM 778 CA PHE D 25 -3.285 19.185 -1.469 1.00 10.03 1 C ATOM 779 C PHE D 25 -3.021 18.326 -2.724 1.00 9.84 1 C ATOM 780 O PHE D 25 -1.918 18.362 -3.216 1.00 12.46 1 O ATOM 781 CB PHE D 25 -3.686 20.613 -1.925 1.00 10.32 1 C ATOM 782 CG PHE D 25 -2.567 21.455 -2.479 1.00 14.41 1 C ATOM 783 CD1 PHE D 25 -2.435 21.546 -3.850 1.00 20.47 1 C ATOM 784 CD2 PHE D 25 -1.647 22.070 -1.651 1.00 14.83 1 C ATOM 785 CE1 PHE D 25 -1.470 22.321 -4.476 1.00 13.89 1 C ATOM 786 CE2 PHE D 25 -0.608 22.775 -2.271 1.00 20.12 1 C ATOM 787 CZ PHE D 25 -0.558 22.880 -3.660 1.00 13.72 1 C ATOM 788 N TYR D 26 -3.962 17.546 -3.192 1.00 10.77 N ATOM 789 CA TYR D 26 -3.915 16.723 -4.366 1.00 8.24 C ATOM 790 C TYR D 26 -5.013 17.222 -5.272 1.00 11.68 C ATOM 791 O TYR D 26 -6.209 17.040 -5.011 1.00 12.49 O ATOM 792 CB TYR D 26 -4.090 15.233 -4.010 1.00 12.91 C ATOM 793 CG TYR D 26 -4.159 14.291 -5.196 1.00 13.37 C ATOM 794 CD1 TYR D 26 -5.379 13.599 -5.455 1.00 12.94 C ATOM 795 CD2 TYR D 26 -3.138 14.227 -6.110 1.00 12.82 C ATOM 796 CE1 TYR D 26 -5.491 12.770 -6.582 1.00 18.45 C ATOM 797 CE2 TYR D 26 -3.289 13.401 -7.216 1.00 14.97 C ATOM 798 CZ TYR D 26 -4.390 12.679 -7.390 1.00 16.87 C ATOM 799 OH TYR D 26 -4.411 11.849 -8.508 1.00 19.99 O ATOM 800 N THR D 27 -4.639 17.933 -6.342 1.00 10.07 N ATOM 801 CA THR D 27 -5.563 18.555 -7.264 1.00 15.24 C ATOM 802 C THR D 27 -5.254 18.120 -8.704 1.00 16.10 C ATOM 803 O THR D 27 -4.545 18.821 -9.404 1.00 18.07 O ATOM 804 CB THR D 27 -5.536 20.114 -7.048 1.00 16.40 C ATOM 805 OG1 THR D 27 -4.178 20.585 -6.974 1.00 19.93 O ATOM 806 CG2 THR D 27 -6.181 20.408 -5.709 1.00 16.74 C ATOM 807 N PRO D 28 -5.766 17.035 -9.149 1.00 11.98 N ATOM 808 CA PRO D 28 -5.571 16.537 -10.477 1.00 13.55 C ATOM 809 C PRO D 28 -6.105 17.452 -11.585 1.00 21.64 C ATOM 810 O PRO D 28 -5.471 17.453 -12.635 1.00 24.41 O ATOM 811 CB PRO D 28 -6.192 15.163 -10.479 1.00 21.77 C ATOM 812 CG PRO D 28 -6.813 14.874 -9.135 1.00 18.60 C ATOM 813 CD PRO D 28 -6.687 16.109 -8.343 1.00 11.54 C ATOM 814 N LYS D 29 -7.103 18.249 -11.346 1.00 18.85 2 N ATOM 815 CA LYS D 29 -7.647 19.148 -12.397 1.00 21.86 2 C ATOM 816 C LYS D 29 -6.782 20.313 -12.719 1.00 25.32 2 C ATOM 817 O LYS D 29 -6.944 20.988 -13.739 1.00 28.67 2 O ATOM 818 CB LYS D 29 -9.020 19.689 -11.971 1.00 37.73 2 C ATOM 819 CG ALYS D 29 -10.118 18.678 -12.365 0.50 26.24 2 C ATOM 820 CG BLYS D 29 -9.869 20.535 -12.933 0.50 51.60 2 C ATOM 821 CD ALYS D 29 -11.261 18.659 -11.369 0.50 25.69 2 C ATOM 822 CD BLYS D 29 -11.094 21.211 -12.318 0.50 26.73 2 C ATOM 823 CE ALYS D 29 -12.315 17.615 -11.670 0.50 22.42 2 C ATOM 824 CE BLYS D 29 -12.076 21.723 -13.345 0.50 41.26 2 C ATOM 825 NZ ALYS D 29 -13.648 18.108 -11.182 0.50 39.07 2 N ATOM 826 NZ BLYS D 29 -13.280 22.348 -12.731 0.50 38.89 2 N ATOM 827 N ALA D 30 -5.874 20.552 -11.809 1.00 17.54 N ATOM 828 CA ALA D 30 -5.022 21.709 -11.876 1.00 15.58 C ATOM 829 C ALA D 30 -3.942 21.534 -12.910 1.00 35.26 C ATOM 830 O ALA D 30 -3.347 20.451 -13.025 1.00 37.09 O ATOM 831 CB ALA D 30 -4.392 21.978 -10.527 1.00 32.86 C ATOM 832 OXT ALA D 30 -3.822 22.597 -13.538 1.00 43.22 O HETATM 834 ZN ZN 1 -0.002 -0.004 7.891 0.33 10.40 ZN HETATM 835 ZN ZN 2 0.000 0.000 -8.039 0.33 11.00 ZN HETATM 836 O HOH 18 1.208 0.917 -0.239 1.00 44.11 O HETATM 837 O HOH 19 26.674 0.029 0.118 1.00 64.26 O HETATM 838 O HOH 11 13.443 19.181 0.629 1.00 37.18 O HETATM 839 O HOH 12 8.897 22.662 0.833 0.50 72.59 O HETATM 840 O HOH 13 5.430 4.632 0.353 0.50 68.27 O HETATM 841 O HOH 14 -9.600 22.800 0.340 1.00 86.30 O HETATM 842 O HOH 21 -11.312 20.399 0.771 1.00 76.27 O HETATM 843 O HOH 22 10.779 23.846 1.400 0.50 44.66 O HETATM 844 O HOH 15 14.910 22.149 0.107 1.00 64.34 O HETATM 845 O HOH 41 3.208 6.718 2.188 1.00 44.14 O HETATM 846 O HOH 42 15.228 18.988 2.773 1.00 47.95 O HETATM 847 O HOH 51 1.948 1.415 2.000 1.00 83.31 O HETATM 848 O HOH 52 -12.203 23.328 2.558 0.50 53.25 O HETATM 849 O HOH 61 3.289 3.437 2.898 1.00 29.40 O HETATM 850 O HOH 62 -0.463 3.085 2.990 1.00 35.04 O HETATM 851 O HOH 63 10.311 22.834 3.121 0.50 53.93 O HETATM 852 O HOH 64 10.183 24.198 3.002 0.50 47.80 O HETATM 853 O HOH 65 23.650 0.900 3.000 1.00 86.30 O HETATM 854 O HOH 71 8.256 18.783 3.330 0.50 14.13 O HETATM 855 O HOH 72 0.000 0.000 2.721 0.33 78.41 O HETATM 856 O HOH 73 -5.500 23.300 3.200 1.00 76.30 O HETATM 857 O HOH 74 -10.414 20.888 3.177 1.00 46.17 O HETATM 858 O HOH 75 5.786 4.688 3.296 1.00 79.24 O HETATM 859 O HOH 76 12.041 23.097 3.478 0.50 31.09 O HETATM 860 O HOH 101 -9.400 22.600 4.900 0.50 52.19 O HETATM 861 O HOH 91 9.781 13.999 4.347 1.00 38.00 O HETATM 862 O HOH 92 14.487 19.051 4.963 0.50 47.26 O HETATM 863 O HOH 94 24.800 2.000 4.680 1.00 50.76 O HETATM 864 O HOH 95 1.700 14.430 4.490 1.00 60.70 O HETATM 865 O HOH 111 -7.624 16.101 5.527 1.00 25.99 O HETATM 866 O HOH 113 4.071 5.888 5.145 1.00 60.78 O HETATM 867 O HOH 112 12.744 23.426 5.604 0.50 40.09 O HETATM 868 O HOH 115 10.354 21.084 4.829 0.50 33.95 O HETATM 869 O HOH 116 12.369 21.475 5.162 0.50 61.18 O HETATM 870 O HOH 122 -9.100 20.600 6.100 0.50 60.00 O HETATM 871 O HOH 123 -8.768 19.973 5.675 0.50 51.16 O HETATM 872 O HOH 131 13.100 13.724 6.029 1.00 21.23 O HETATM 873 O HOH 132 -7.991 22.590 6.582 0.50 57.20 O HETATM 874 O HOH 133 -12.272 21.574 6.100 1.00 55.48 O HETATM 875 O HOH 141 -2.652 21.385 6.534 1.00 64.51 O HETATM 876 O HOH 142 25.212 3.031 6.890 1.00 49.58 O HETATM 877 O HOH 143 10.600 10.100 6.800 0.50 50.00 O HETATM 878 O HOH 146 11.191 23.508 6.621 0.50 37.26 O HETATM 879 O HOH 151 14.528 16.192 7.070 1.00 51.29 O HETATM 880 O HOH 152 1.492 23.231 6.892 0.50 27.00 O HETATM 881 O HOH 155 14.502 18.882 6.980 0.50 59.76 O HETATM 882 O HOH 156 -9.484 23.456 7.067 0.50 41.28 O HETATM 883 O HOH 161 1.228 4.480 7.603 1.00 34.42 O HETATM 884 O HOH 162 0.172 22.959 7.609 0.50 29.31 O HETATM 885 O HOH 164 10.079 20.626 8.067 0.52 33.28 O HETATM 886 O HOH 144 8.276 22.353 6.634 0.50 71.16 O HETATM 887 O HOH 145 11.200 20.200 6.480 0.50 43.34 O HETATM 888 O HOH 147 9.467 21.709 6.550 0.50 60.52 O HETATM 889 O HOH 165 12.911 19.857 7.882 0.50 41.83 O HETATM 890 O HOH 166 5.794 10.580 7.551 0.50 18.82 O HETATM 891 O HOH 171 -3.193 10.008 8.356 1.00 20.33 O HETATM 892 O HOH 172 3.540 5.186 7.514 1.00 50.94 O HETATM 893 O HOH 173 -2.600 23.100 8.100 0.50 37.93 O HETATM 894 O HOH 174 24.906 0.400 8.400 1.00 59.59 O HETATM 895 O HOH 175 22.962 4.308 7.971 1.00 75.46 O HETATM 896 O HOH 181 3.162 12.350 8.534 1.00 60.02 O HETATM 897 O HOH 182 6.986 23.533 8.608 0.50 42.86 O HETATM 898 O HOH 183 7.747 22.514 8.736 0.50 51.31 O HETATM 899 O HOH 184 11.350 23.300 9.170 1.00 50.61 O HETATM 900 O HOH 185 13.640 22.500 8.400 1.00 61.09 O HETATM 901 O HOH 186 5.402 7.037 8.018 1.00 76.30 O HETATM 902 O HOH 191 -9.443 20.240 8.418 0.50 46.63 O HETATM 903 O HOH 193 21.200 5.800 9.000 1.00 46.66 O HETATM 904 O HOH 194 -0.559 20.337 9.227 0.50 31.04 O HETATM 905 O HOH 201 -0.074 1.535 9.452 1.00 25.97 O HETATM 906 O HOH 202 18.617 13.600 9.207 1.00 29.22 O HETATM 907 O HOH 203 0.475 13.399 9.000 1.00 61.33 O HETATM 908 O HOH 204 2.956 7.356 9.255 1.00 37.48 O HETATM 909 O HOH 205 11.907 19.705 9.066 0.50 35.59 O HETATM 910 O HOH 206 16.094 16.073 9.932 1.00 48.31 O HETATM 911 O HOH 207 -8.473 18.398 9.204 0.50 34.10 O HETATM 912 O HOH 208 13.482 17.840 9.054 1.00 66.41 O HETATM 913 O HOH 209 4.832 22.586 10.697 0.50 41.13 O HETATM 914 O HOH 211 4.499 3.274 9.801 1.00 21.36 O HETATM 915 O HOH 212 9.900 19.400 10.176 1.00 57.45 O HETATM 916 O HOH 213 -9.814 18.858 10.172 0.50 36.40 O HETATM 917 O HOH 214 8.300 21.900 9.770 0.50 62.82 O HETATM 918 O HOH 215 5.531 14.046 9.251 1.00 53.12 O HETATM 919 O HOH 216 0.500 21.500 9.739 0.50 40.73 O HETATM 920 O HOH 217 24.500 1.839 10.261 0.50 44.08 O HETATM 921 O HOH 218 14.403 20.407 9.881 0.25 62.98 O HETATM 922 O HOH 219 -9.503 22.800 10.020 0.50 40.98 O HETATM 923 O HOH 221 -5.367 9.301 10.390 1.00 29.29 O HETATM 924 O HOH 222 5.099 10.014 10.625 1.00 39.93 O HETATM 925 O HOH 223 3.402 22.242 10.235 0.50 38.69 O HETATM 926 O HOH 224 0.786 10.457 10.424 0.50 27.11 O HETATM 927 O HOH 225 7.099 20.641 10.117 0.50 45.52 O HETATM 928 O HOH 226 1.327 5.583 11.052 0.50 56.24 O HETATM 929 O HOH 227 -11.769 21.611 10.650 0.50 56.71 O HETATM 930 O HOH 228 -9.990 20.281 10.186 0.50 56.19 O HETATM 931 O HOH 231 -7.077 17.022 11.114 1.00 24.63 O HETATM 932 O HOH 232 10.114 17.143 11.048 1.00 38.47 O HETATM 933 O HOH 233 13.122 21.921 10.724 0.50 29.51 O HETATM 934 O HOH 234 -8.631 22.492 11.840 0.50 43.99 O HETATM 935 O HOH 235 24.000 4.400 11.200 1.00 63.61 O HETATM 936 O HOH 241 0.397 4.490 11.763 0.50 23.04 O HETATM 937 O HOH 242 20.200 6.301 11.100 1.00 62.49 O HETATM 938 O HOH 243 -6.059 22.694 11.492 1.00 61.96 O HETATM 939 O HOH 244 2.400 0.700 11.139 1.00 63.37 O HETATM 940 O HOH 245 1.431 8.001 10.900 1.00 61.63 O HETATM 941 O HOH 246 0.589 13.731 11.296 0.50 60.20 O HETATM 942 O HOH 247 -0.216 11.635 11.240 0.50 52.12 O HETATM 943 O HOH 249 3.575 13.150 11.256 0.50 53.19 O HETATM 944 O HOH 251 -0.023 -0.033 11.206 0.33 21.05 O HETATM 945 O HOH 252 3.725 4.937 12.004 1.00 60.07 O HETATM 946 O HOH 253 9.246 23.287 11.503 1.00 45.58 O HETATM 947 O HOH 254 -5.435 20.514 11.630 1.00 51.70 O HETATM 948 O HOH 255 13.713 17.818 11.963 1.00 66.30 O HETATM 949 O HOH 256 16.125 12.139 12.240 1.00 50.03 O HETATM 950 O HOH 257 12.904 20.420 11.491 0.50 30.82 O HETATM 951 O HOH 258 22.345 2.177 11.300 1.00 53.69 O HETATM 952 O HOH 261 -1.821 8.684 12.044 1.00 36.04 O HETATM 953 O HOH 262 2.938 2.622 12.785 1.00 45.76 O HETATM 954 O HOH 263 3.200 8.800 12.200 1.00 58.95 O HETATM 955 O HOH 271 6.250 11.753 12.889 1.00 50.22 O HETATM 956 O HOH 272 12.623 23.254 12.208 0.50 36.01 O HETATM 957 O HOH 273 6.083 21.437 12.952 0.50 45.78 O HETATM 958 O HOH 274 15.629 16.552 13.704 1.00 54.02 O HETATM 959 O HOH 275 4.207 21.400 12.867 0.50 42.63 O HETATM 960 O HOH 276 1.400 10.000 13.205 1.00 62.38 O HETATM 961 O HOH 281 -1.805 14.585 13.563 1.00 36.72 O HETATM 962 O HOH 282 10.681 15.953 13.460 1.00 37.62 O HETATM 963 O HOH 283 3.526 17.510 13.393 0.50 58.59 O HETATM 964 O HOH 284 4.989 14.660 13.137 1.00 52.11 O HETATM 965 O HOH 285 -3.059 10.929 12.998 0.50 54.91 O HETATM 966 O HOH 286 -8.655 24.051 2.000 1.00 56.40 O HETATM 967 O HOH 287 17.589 14.886 12.994 0.50 46.92 O HETATM 968 O HOH 288 -2.700 22.200 12.300 1.00 69.61 O HETATM 969 O HOH 289 -7.400 20.900 13.300 1.00 82.49 O HETATM 970 O HOH 291 7.840 13.593 13.240 1.00 36.77 O HETATM 971 O HOH 277 8.436 16.103 13.124 0.50 66.40 O HETATM 972 O HOH 292 20.767 2.758 14.127 0.50 49.50 O HETATM 973 O HOH 278 19.461 3.175 13.236 0.50 43.30 O HETATM 974 O HOH 293 10.600 21.200 12.800 1.00 65.41 O HETATM 975 O HOH 294 17.091 12.037 14.424 1.00 66.30 O HETATM 976 O HOH 295 26.230 1.151 12.982 0.50 42.97 O HETATM 977 O HOH 296 1.000 16.700 13.200 1.00 45.00 O HETATM 978 O HOH 297 -1.841 2.626 14.104 1.00 47.47 O HETATM 979 O HOH 298 8.200 19.886 13.338 1.00 59.62 O HETATM 980 O HOH 299 3.947 18.704 13.926 0.50 87.22 O HETATM 981 O HOH 301 3.000 8.250 14.500 1.00 39.38 O HETATM 982 O HOH 306 23.669 1.157 13.223 1.00 49.56 O HETATM 983 O HOH 307 6.706 17.656 14.200 1.00 62.44 O HETATM 984 O HOH 308 -10.436 21.800 14.703 1.00 82.89 O HETATM 985 O HOH 302 21.660 8.100 14.400 1.00 78.85 O HETATM 986 O HOH 303 16.002 14.165 14.204 0.50 36.21 O HETATM 987 O HOH 311 18.624 9.971 14.472 1.00 68.09 O HETATM 988 O HOH 312 12.345 18.363 14.320 1.00 61.52 O HETATM 989 O HOH 314 15.375 13.331 15.234 0.50 38.87 O HETATM 990 O HOH 315 8.900 16.074 15.111 0.50 56.02 O HETATM 991 O HOH 316 -8.811 19.800 14.800 1.00 84.33 O HETATM 992 O HOH 319 9.800 20.500 15.000 0.50 37.74 O HETATM 993 O HOH 321 -0.629 5.214 14.504 1.00 52.63 O HETATM 994 O HOH 305 0.063 7.371 13.477 0.50 44.43 O HETATM 995 O HOH 322 4.331 21.351 15.200 1.00 48.37 O HETATM 996 O HOH 324 20.471 6.314 15.326 0.50 42.47 O HETATM 997 O HOH 325 15.956 10.347 15.577 1.00 73.09 O HETATM 998 O HOH 326 4.166 16.122 15.117 1.00 64.59 O HETATM 999 O HOH 331 -3.496 10.462 15.323 1.00 41.57 O HETATM 1000 O HOH 333 22.179 1.588 16.322 1.00 60.14 O HETATM 1001 O HOH 334 7.227 21.575 16.034 1.00 79.51 O HETATM 1002 O HOH 335 24.987 3.024 15.000 0.50 77.50 O HETATM 1003 O HOH 341 0.000 0.000 15.940 0.33 48.19 O HETATM 1004 O HOH 342 2.058 1.124 15.886 0.50 57.48 O HETATM 1005 O HOH 343 -1.885 13.663 16.148 1.00 61.43 O HETATM 1006 O HOH 344 -3.119 22.865 15.776 1.00 59.24 O HETATM 1007 O HOH 345 19.200 4.000 16.256 1.00 52.18 O HETATM 1008 O HOH 346 14.044 21.773 15.730 0.50 35.08 O HETATM 1009 O HOH 347 1.900 3.400 16.729 1.00 42.63 O HETATM 1010 O HOH 349 14.400 17.800 15.886 0.50 52.96 O HETATM 1011 O HOH 336 13.700 15.600 15.000 1.00 65.01 O HETATM 1012 O HOH 351 2.100 6.200 15.800 1.00 73.63 O HETATM 1013 O HOH 352 13.105 18.675 16.692 0.50 57.75 O HETATM 1014 O HOH 355 5.384 1.947 16.328 1.00 52.83 O HETATM 1015 O HOH 356 19.387 1.649 16.538 1.00 38.74 O HETATM 1016 O HOH 357 6.570 18.429 16.505 1.00 50.65 O HETATM 1017 O HOH 358 -11.760 21.100 16.700 0.50 40.14 O HETATM 1018 O HOH 359 18.269 7.536 16.565 1.00 60.44 O HETATM 1019 O HOH 350 16.961 12.601 17.169 1.00 81.43 O HETATM 1020 O HOH 354 19.266 10.576 17.790 1.00 63.02 O HETATM 1021 O HOH 361 -2.564 5.638 17.137 1.00 48.33 O HETATM 1022 O HOH 362 -3.814 12.169 17.184 1.00 40.38 O HETATM 1023 O HOH 363 21.336 8.539 16.849 1.00 46.39 O HETATM 1024 O HOH 364 11.361 23.312 16.935 1.00 56.56 O HETATM 1025 O HOH 365 11.482 20.115 16.180 0.50 36.42 O HETATM 1026 O HOH 366 10.431 19.608 16.704 0.50 61.59 O HETATM 1027 O HOH 367 -0.459 10.100 16.800 1.00 96.03 O HETATM 1028 O HOH 368 -5.600 22.740 16.755 0.50 60.98 O HETATM 1029 O HOH 369 22.701 4.882 16.533 0.50 59.04 O HETATM 1030 O HOH 360 -0.559 7.125 16.712 1.00 55.39 O HETATM 1031 O HOH 370 22.349 3.895 16.628 0.50 44.55 O HETATM 1032 O HOH 379 24.254 2.529 17.221 0.50 64.98 O HETATM 1033 O HOH 371 -8.270 20.622 17.537 0.50 29.13 O HETATM 1034 O HOH 376 -7.614 21.771 17.400 0.50 39.65 O HETATM 1035 O HOH 372 17.313 15.074 17.581 1.00 53.72 O HETATM 1036 O HOH 374 -1.700 21.227 17.206 1.00 50.32 O HETATM 1037 O HOH 375 16.509 9.562 17.812 1.00 54.16 O HETATM 1038 O HOH 377 -7.800 16.300 17.668 1.00 75.77 O HETATM 1039 O HOH 381 4.677 20.377 17.882 1.00 49.25 O HETATM 1040 O HOH 382 17.535 3.747 17.792 1.00 51.88 O HETATM 1041 O HOH 383 -2.265 8.874 17.970 1.00 48.81 O HETATM 1042 O HOH 386 -8.894 18.338 17.943 1.00 51.71 O HETATM 1043 O HOH 387 0.500 3.000 18.600 0.50 35.00 O HETATM 1044 O HOH 388 6.000 4.100 17.800 1.00 50.00 O HETATM 1045 O HOH 390 2.700 3.900 19.000 0.50 40.00 O HETATM 1046 O HOH 391 2.992 5.257 18.400 0.50 40.00 O HETATM 1047 O HOH 389 22.320 6.616 18.376 1.00 76.30 O HETATM 1048 O HOH 378 14.300 15.147 17.400 0.50 41.41 O HETATM 1049 O HOH 392 12.379 14.000 18.485 1.00 69.21 O HETATM 1050 O HOH 394 26.585 1.034 18.302 1.00 72.39 O HETATM 1051 O HOH 395 15.048 0.586 18.649 0.50 27.91 O HETATM 1052 O HOH 396 24.664 3.165 18.640 0.50 55.98 O HETATM 1053 O HOH 397 16.000 6.400 18.500 1.00 75.03 O HETATM 1054 O HOH 401 -4.837 15.671 19.009 1.00 33.67 O HETATM 1055 O HOH 402 -1.199 22.838 19.138 1.00 36.10 O HETATM 1056 O HOH 403 1.686 21.194 18.890 1.00 36.62 O HETATM 1057 O HOH 404 7.587 19.898 18.900 1.00 74.10 O HETATM 1058 O HOH 405 23.636 0.400 18.433 0.50 38.58 O HETATM 1059 O HOH 407 7.200 0.000 19.364 1.00 80.00 O HETATM 1060 O HOH 408 12.325 20.187 18.584 1.00 76.30 O HETATM 1061 O HOH 409 8.868 21.918 18.717 1.00 88.44 O HETATM 1062 O HOH 411 -5.300 12.855 19.148 1.00 51.00 O HETATM 1063 O HOH 412 4.000 0.889 19.161 1.00 56.19 O HETATM 1064 O HOH 413 11.500 16.200 18.500 1.00 54.59 O HETATM 1065 O HOH 414 15.033 14.600 19.135 0.50 40.58 O HETATM 1066 O HOH 415 16.700 11.300 19.500 0.50 53.18 O HETATM 1067 O HOH 421 4.304 23.913 8.300 1.00 56.36 O HETATM 1068 O HOH 422 17.595 8.307 19.856 1.00 43.95 O HETATM 1069 O HOH 423 8.460 17.052 19.897 1.00 58.87 O HETATM 1070 O HOH 424 11.600 18.400 20.000 1.00 60.00 O HETATM 1071 O HOH 425 -9.409 23.116 19.633 1.00 66.30 O HETATM 1072 O HOH 428 7.200 3.000 19.668 1.00 79.22 O HETATM 1073 O HOH 429 21.000 4.000 19.956 1.00 59.41 O HETATM 1074 O HOH 420 -0.800 4.800 19.700 1.00 50.00 O HETATM 1075 O HOH 431 13.592 4.017 20.054 1.00 43.20 O HETATM 1076 O HOH 432 -0.400 2.600 20.000 0.50 40.00 O HETATM 1077 O HOH 433 19.480 6.217 19.797 1.00 62.99 O HETATM 1078 O HOH 435 20.876 1.574 20.116 0.50 41.62 O HETATM 1079 O HOH 437 18.870 3.203 20.295 1.00 65.25 O HETATM 1080 O HOH 438 22.043 8.448 20.602 0.50 38.02 O HETATM 1081 O HOH 439 15.420 7.740 20.813 1.00 61.77 O HETATM 1082 O HOH 441 14.400 19.900 20.800 1.00 46.45 O HETATM 1083 O HOH 442 8.900 4.300 20.900 1.00 66.62 O HETATM 1084 O HOH 443 12.900 7.700 20.600 1.00 50.81 O HETATM 1085 O HOH 444 23.373 3.907 20.784 0.50 37.81 O HETATM 1086 O HOH 445 22.600 5.200 21.000 0.50 50.00 O HETATM 1087 O HOH 446 11.000 20.300 21.100 0.50 50.00 O HETATM 1088 O HOH 447 3.848 22.050 20.436 1.00 73.68 O HETATM 1089 O HOH 448 15.900 13.400 20.500 0.50 37.02 O HETATM 1090 O HOH 449 15.000 15.900 20.409 0.50 51.72 O HETATM 1091 O HOH 451 -5.648 12.110 21.371 1.00 36.62 O HETATM 1092 O HOH 453 -3.499 9.530 21.143 1.00 58.40 O HETATM 1093 O HOH 452 11.455 5.672 21.400 0.50 45.30 O HETATM 1094 O HOH 455 19.300 11.200 21.251 1.00 93.71 O HETATM 1095 O HOH 456 12.867 15.311 21.383 1.00104.59 O HETATM 1096 O HOH 450 16.200 18.500 20.516 0.50 57.42 O HETATM 1097 O HOH 459 17.900 14.200 21.400 0.50 54.11 O HETATM 1098 O HOH 461 -2.438 17.554 21.488 1.00 27.54 O HETATM 1099 O HOH 462 2.426 2.789 21.667 0.50 37.21 O HETATM 1100 O HOH 473 5.591 3.514 22.644 1.00 66.58 O HETATM 1101 O HOH 474 21.490 9.784 21.789 0.50 37.24 O HETATM 1102 O HOH 475 22.459 7.099 21.906 0.50 54.11 O HETATM 1103 O HOH 476 23.362 5.246 22.116 0.50 53.14 O HETATM 1104 O HOH 477 10.026 5.995 22.154 0.50 36.85 O HETATM 1105 O HOH 481 16.230 16.756 22.900 1.00 51.60 O HETATM 1106 O HOH 482 7.950 1.500 22.400 1.00 74.32 O HETATM 1107 O HOH 484 0.000 0.000 22.203 0.33 26.53 O HETATM 1108 O HOH 485 6.000 0.331 22.809 1.00 81.99 O HETATM 1109 O HOH 486 2.400 1.900 22.950 0.50 53.75 O HETATM 1110 O HOH 487 16.826 9.360 22.915 1.00 64.50 O HETATM 1111 O HOH 488 10.028 0.600 22.667 1.00 50.88 O HETATM 1112 O HOH 491 1.801 22.097 22.791 1.00 33.66 O HETATM 1113 O HOH 492 -2.158 10.172 22.900 1.00 34.73 O HETATM 1114 O HOH 493 8.566 22.210 23.275 1.00 52.52 O HETATM 1115 O HOH 494 19.041 7.317 22.965 1.00 45.49 O HETATM 1116 O HOH 496 13.154 17.896 23.121 0.50 58.99 O HETATM 1117 O HOH 497 25.120 2.792 23.670 1.00 49.60 O HETATM 1118 O HOH 498 0.848 2.630 23.300 0.50 51.96 O HETATM 1119 O HOH 501 12.799 4.914 23.300 1.00 45.19 O HETATM 1120 O HOH 502 14.100 1.511 23.000 1.00 54.91 O HETATM 1121 O HOH 503 18.000 5.200 23.400 0.50 40.00 O HETATM 1122 O HOH 504 20.460 5.246 23.195 0.50 42.74 O HETATM 1123 O HOH 505 18.500 13.238 23.926 0.50 60.34 O HETATM 1124 O HOH 506 9.469 4.007 23.263 0.50 65.39 O HETATM 1125 O HOH 511 3.330 4.805 23.757 1.00 24.03 O HETATM 1126 O HOH 512 -6.414 11.027 24.091 1.00 36.40 O HETATM 1127 O HOH 514 -1.798 3.543 24.064 1.00 80.64 O HETATM 1128 O HOH 513 1.468 0.225 24.184 1.00 35.46 O HETATM 1129 O HOH 515 -12.014 22.141 24.296 1.00 66.63 O HETATM 1130 O HOH 516 13.052 19.509 23.128 0.50 62.84 O HETATM 1131 O HOH 517 -9.519 22.726 24.412 1.00 71.89 O HETATM 1132 O HOH 521 9.900 22.890 25.259 1.00 65.26 O HETATM 1133 O HOH 522 16.495 17.126 26.000 1.00 40.00 O HETATM 1134 O HOH 524 21.700 5.400 24.514 0.50 50.22 O HETATM 1135 O HOH 525 6.642 20.679 24.898 1.00 58.56 O HETATM 1136 O HOH 526 20.692 8.311 24.457 0.50 48.03 O HETATM 1137 O HOH 531 -1.763 20.077 25.007 1.00 21.36 O HETATM 1138 O HOH 532 -8.670 18.367 25.265 1.00 27.41 O HETATM 1139 O HOH 533 7.700 4.223 25.055 1.00 33.74 O HETATM 1140 O HOH 535 19.581 11.070 25.093 1.00 65.09 O HETATM 1141 O HOH 536 -2.718 10.300 25.150 1.00 73.39 O HETATM 1142 O HOH 537 22.450 8.700 25.159 0.50 48.15 O HETATM 1143 O HOH 541 -1.293 22.963 25.513 1.00 29.91 O HETATM 1144 O HOH 542 12.210 21.699 25.848 0.50 44.27 O HETATM 1145 O HOH 527 11.500 21.600 24.157 0.50 70.69 O HETATM 1146 O HOH 544 25.803 0.095 26.600 1.00 56.59 O HETATM 1147 O HOH 545 23.392 1.295 25.732 1.00 48.54 O HETATM 1148 O HOH 546 12.194 3.114 25.000 1.00 76.30 O HETATM 1149 O HOH 551 4.708 1.340 26.039 1.00 30.59 O HETATM 1150 O HOH 552 14.388 19.737 25.636 1.00 64.76 O HETATM 1151 O HOH 561 5.419 3.667 26.434 1.00 31.12 O HETATM 1152 O HOH 562 23.512 4.500 26.629 1.00 66.30 O HETATM 1153 O HOH 563 -10.096 20.400 26.037 1.00 73.01 O HETATM 1154 O HOH 571 -9.600 23.170 26.887 1.00 62.82 O HETATM 1155 O HOH 572 16.389 14.064 27.171 1.00 74.53 O HETATM 1156 O HOH 574 18.700 14.000 26.532 1.00 79.38 O HETATM 1157 O HOH 582 10.926 10.684 26.940 1.00 44.80 O HETATM 1158 O HOH 583 12.500 21.800 27.254 0.50 47.63 O HETATM 1159 O HOH 581 15.038 21.545 5.268 1.00 55.92 O HETATM 1160 O HOH 591 -1.739 18.453 27.705 1.00 12.21 O HETATM 1161 O HOH 592 27.000 1.000 28.300 1.00 70.92 O HETATM 1162 O HOH 593 20.879 8.934 27.397 0.50 49.09 O HETATM 1163 O HOH 601 5.301 3.962 28.700 0.60 31.54 O HETATM 1164 O HOH 602 13.794 13.317 28.059 1.00 74.41 O HETATM 1165 O HOH 603 6.578 4.370 28.779 0.40 28.91 O HETATM 1166 O HOH 611 19.254 14.024 28.832 1.00 55.11 O HETATM 1167 O HOH 612 14.279 1.568 28.963 1.00 65.08 O HETATM 1168 O HOH 622 14.080 9.849 29.479 1.00 27.58 O HETATM 1169 O HOH 621 23.137 6.636 29.293 0.50 55.90 O HETATM 1170 O HOH 641 18.586 7.949 30.401 0.50 17.96 O HETATM 1171 O HOH 631 10.475 22.332 30.034 1.00 41.35 O HETATM 1172 O HOH 632 14.200 22.300 30.301 1.00 67.11 O HETATM 1173 O HOH 642 4.564 5.544 30.131 1.00 37.24 O HETATM 1174 O HOH 651 0.000 0.000 30.941 0.33 24.09 O HETATM 1175 O HOH 652 3.559 3.107 30.844 1.00 34.61 O HETATM 1176 O HOH 653 -1.317 2.461 30.833 1.00 27.74 O HETATM 1177 O HOH 671 6.900 3.468 31.640 1.00 38.60 O HETATM 1178 O HOH 672 1.484 2.379 31.639 1.00 81.34 O HETATM 1179 O HOH 673 -11.700 22.918 32.100 1.00 83.01 O HETATM 1180 O HOH 674 12.200 21.561 31.604 1.00 55.36 O HETATM 1181 O HOH 691 25.195 1.527 33.000 1.00 77.73 O HETATM 1182 O HOH 701 11.090 22.753 33.200 1.00 96.30 O HETATM 1183 O HOH 702 3.296 3.651 33.200 1.00 86.30 O HETATM 1184 O HOH 711 24.237 4.743 33.829 1.00 38.87 O HETATM 1185 O HOH 721 6.358 23.611 -0.018 1.00 94.84 O MASTER 900 8 0 0 0 0 0 6 1181 0 0 4 END