_audit_creation_date ? _audit_creation_method 'PDB2CIF Convertor version 0.9c' _database_code_PDB 3EBX _chemical_name_common ; ERABUTOXIN $B ; _chemical_compound_source ; SEA SNAKE (LATICAUDA $SEMIFASCIATA) VENOM ; _audit_contact_author_name ' J.L.SMITH ' _audit_contact_author_address ? _audit_contact_author_phone ? _audit_contact_author_fax ? _audit_contact_author_email ? loop_ _audit_author_name _audit_author_address ' P.W.R.CORFIELD ' ? ' W.A.HENDRICKSON ' ? ' B.W.LOW ' ? loop_ _database_PDB_rev_num _database_PDB_rev_author_name _database_PDB_rev_date _database_PDB_rev_date_original _database_PDB_rev_replaces _database_PDB_rev_status _database_PDB_rev_mod_type 1 ? 88-APR-16 88-JAN-15 ? ? 0 2 ? 88-OCT-09 88-JAN-15 ? ? 1 loop_ _database_PDB_rev_rec_rev_num _database_PDB_rev_rec_type 2 JRNL loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_country _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_page_first _citation_year _citation_journal_coden_ASTM _citation_journal_codon_ISSN _citation_journal_codon_PDB _citation_book_title _citation_book_publisher _citation_book_codon_ISBM _citation_special_details primary yes ; REFINEMENT AT 1.4 ANGSTROMS RESOLUTION OF A MODEL OF ERABUTOXIN $B. TREATMENT OF ORDERED SOLVENT AND DISCRETE DISORDER ; DK 'ACTA CRYSTALLOGR.,SECT.A ' 44 ? 357 1988 'ACACEQ ' '0108-7673 ' ? ? ? ? ? 2 no ; THEORETICAL AND MODEL STUDIES ; SI 'ASIA PAC.J.PHARMACOL. ' 2 ? 115 1987 'APJPEV ' '0217-9687 ' ? ? ? ? ? 3 no ; ERABUTOXIN $B. STRUCTURE(SLASH)FUNCTION RELATIONSHIPS FOLLOWING INITIAL PROTEIN REFINEMENT AT 0.140-NM RESOLUTION ; IX 'EUR.J.BIOCHEM. ' 161 ? 579 1986 'EJBCAI ' '0014-2956 ' ? ? ? ? ? 4 no ; SEQUENCE ANALYSIS AT 0.140-NM RESOLUTION ; IX 'EUR.J.BIOCHEM. ' 153 ? 521 1985 'EJBCAI ' '0014-2956 ' ? ? ? ? ? 5 no ; THE TOXIN-*AGGLUTININ FOLD. A NEW GROUP OF SMALL PROTEIN STRUCTURES ORGANIZED AROUND A FOUR-DISULFIDE CORE ; US 'J.BIOL.CHEM. ' 255 ? 2652 1980 'JBCHA3 ' '0021-9258 ' ? ? ? ? ? 6 no ; MOLECULAR CONFORMATION OF ERABUTOXIN $B. ATOMIC COORDINATES AT 2.5 ANGSTROMS RESOLUTION ; US 'BIOCHEM.BIOPHYS.RES.COMM. ' 88 ? 950 1979 'BBRCA9 ' '0006-291X ' ? ? ? ? ? 7 no ; THE THREE-*DIMENSIONAL STRUCTURE OF POSTSYNAPTIC SNAKE NEUROTOXINS. CONSIDERATION OF STRUCTURE AND FUNCTION ; GW 'HANDB.EXP.PHARMACOL. ' 52 ? 213 1979 'HEPHD2 ' '0171-2004 ' ? ? ? ? ? 8 no ; THREE DIMENSIONAL STRUCTURE OF ERABUTOXIN $B NEUROTOXIC PROTEIN. INHIBITOR OF ACETYLCHOLINE RECEPTOR ; US 'PROC.NAT.ACAD.SCI.USA ' 73 ? 2991 1976 'PNASA6 ' '0027-8424 ' ? ? ? ? ? 9 no ; X-RAY CRYSTALLOGRAPHIC STUDY OF THE ERABUTOXINS AND OF A DIIODO DERIVATIVE ; US 'J.BIOL.CHEM. ' 246 ? 4366 1971 'JBCHA3 ' '0021-9258 ' ? ? ? ? ? loop_ _citation_author_citation_id _citation_author_name primary 'J.L.SMITH ' primary 'P.W.R.CORFIELD ' primary 'W.A.HENDRICKSON ' primary 'B.W.LOW ' 2 'B.W.LOW ' 2 'P.W.R.CORFIELD ' 3 'B.W.LOW ' 3 'P.W.R.CORFIELD ' 4 'P.E.BOURNE ' 4 'A.SATO ' 4 'P.W.R.CORFIELD ' 4 'L.S.ROSEN ' 4 'S.BIRKEN ' 4 'B.W.LOW ' 5 'J.DRENTH ' 5 'B.W.LOW ' 5 'J.S.RICHARDSON ' 5 'C.S.WRIGHT ' 6 'M.R.KIMBALL ' 6 'A.SATO ' 6 'J.S.RICHARDSON ' 6 'L.S.ROSEN ' 6 'B.W.LOW ' 7 'B.W.LOW ' 8 'B.W.LOW ' 8 'H.S.PRESTON ' 8 'A.SATO ' 8 'L.S.ROSEN ' 8 'J.E.SEARL ' 8 'A.D.RUDKO ' 8 'J.S.RICHARDSON ' 9 'B.W.LOW ' 9 'R.POTTER ' 9 'R.B.JACKSON ' 9 'N.TAMIYA ' 9 'S.SATO ' _diffrn_overall_dspacing_min ' 1.4 ANGSTROMS. ' loop_ _database_PDB_rev_remark_id _database_PDB_rev_remark_text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE STARTING COORDINATES WERE THOSE OF P. BOURNE ET AL. (PREVIOUSLY DISTRIBUTED BY THE PROTEIN DATA BANK AS ENTRY *2EBX*). THE R VALUE IS 0.14 FOR 7732 REFLECTIONS WITH FOBS**2 .GT. 2.0*SIGMA(FOBS)**2, REPRESENTING 74 PER CENT OF THE TOTAL AVAILABLE DATA IN THE RESOLUTION RANGE 10.0 TO 1.4 ANGSTROMS. (THE R VALUE IS 0.176 FOR ALL 10405 REFLECTIONS IN THIS SAME RANGE). THE RMS DEVIATION FROM IDEALITY OF THE BOND LENGTHS IS 0.016 ANGSTROMS. THE RMS DEVIATION FROM IDEALITY OF THE BOND ANGLES IS 1.5 DEGREES. ; 4 ; IN THIS STAGE OF THE REFINEMENT, EMPHASIS WAS ON DEFINING DISORDERED GROUPS WITHIN THE PROTEIN AND ON EXTENDING THE DESCRIPTION OF THE SOLVENT STRUCTURE. THE FINAL MODEL INCLUDES A TOTAL OF 111 SITES FOR WATER MOLECULES WITH OCCUPANCY FACTORS RANGING FROM 0.3 TO 1.0. THE SUM OF ALL WATER OCCUPANCY FACTORS EQUALS 65. ONE HALF-WEIGHT SULFATE ION ALSO WAS LOCATED. SOLVENT NUMBERING HERE CORRESPONDS TO THAT PRESENTED IN THE *JRNL* REFERENCE ABOVE. FOR THE PROTEIN, THE FINAL MODEL INCLUDES TWO WELL-DEFINED CONFORMERS FOR EACH OF SEVEN SIDE CHAINS, AND TWO LESS WELL-DEFINED CONFORMERS FOR THE OCTAPEPTIDE SEGMENT 44-51. ; 5 ; SHIFTS FROM ENTRY *2EBX* IN POSITIONS OF NON-DISORDERED PROTEIN ATOMS ARE VERY SMALL. THE RMS DEVIATION IS 0.5 ANGSTROMS FOR ALL NON-DISORDERED ATOMS AND 0.07 ANGSTROMS FOR MAIN CHAIN ATOMS. ; 6 ; THE PREVIOUS REFINEMENT ESTABLISHED THE STRUCTURAL IDENTITY OF ERABUTOXIN B AND NEUROTOXIN B. ERABUTOXIN B WAS ISOLATED FROM THE VENOM OF LATICAUDA SEMIFASCIATA FOUND OFF THE OKINAWAS (RYUKU ISLANDS). NEUROTOXIN B WAS ALSO ISOLATED FROM THE VENOM OF LATICAUDA SEMIFASCIATA BUT FOUND IN DIFFERENT PACIFIC OCEAN WATERS. PREVIOUS CHEMICAL SEQUENCE ERRORS IN THESE TOXINS AT HIS 6-GLU 7 AND SER 18-PRO 19 WERE CORRECTED IN ENTRY *2EBX*. THE CHEMICAL DESIGNATION VAL 59 (CITED AS ARG 59 IN NEUROTOXIN B) WAS ALSO UNAMBIGUOUSLY VERIFED. ; 7 ; THE POSTSYNAPTIC NEUROTOXINS OF SEA SNAKE VENOM ARE ANTAGONISTS OF THE NICOTINIC ACETYLCHOLINE RECEPTOR. THE HOMOLOGY BETWEEN ALL THESE VENOM NEUROTOXINS OF BOTH SHORT AND LONG CHAIN SERIES IS ACKNOWLEDGED IN SOME PUBLICATIONS BY SEQUENCE NUMBER CHANGES (SEE REFERENCE 6 ABOVE FOR DETAILS). ; 8 ; THE FEATURES OF THE REACTIVE SITE OF ERABUTOXIN B ESTABLISH IT AS A VALID PROTOTYPE FOR ALL THE POSTSYNAPTIC NEUROTOXINS OF THIS SNAKE VENOM SERIES. SITE *RCT* BELOW PRESENTS THE SERIES INVARIANT RESIDUES OF THE REACTIVE SITE. FIVE OF THESE RESIDUES (PHE 32, ILE 36, GLU 38, ILE 50, LEU 52) ARE TYPE-CONSERVED THROUGHOUT THE SERIES. THE ENUMERATION IS FOR A 62-RESIDUE TOXIN. SITE *FNR* BELOW PRESENTS THE RESIDUES IN THE REACTIVE SITE SHOWN CHEMICALLY TO BIND DIRECTLY TO RECEPTOR. SITE *CMR* PRESENTS THE RESIDUES, INCLUDING FOUR CYSTINE LINKAGES, WHICH AID IN MAINTAINING THE UNIQUE TOXIN FOLD CONFORMATION. ALL RESIDUES PRESENTED ON *SITE* RECORDS BELOW ARE COMMON-INVARIANT OR TYPE-CONSERVED HOMOLOGOUS SERIES RESIDUES, EXCEPT GLY 42. (IN THE LONG SERIES, INVARIANT GLY 42 IS SUBSTITUTED BY INVARIANT ALA, ALA, THR.) ; 9 ; ONLY MAIN-CHAIN TO MAIN-CHAIN HYDROGEN BONDS ARE PRESENTED ON THE *CONECT* RECORDS BELOW. SALT BRIDGES, MAIN-CHAIN TO SIDE-CHAIN, SIDE-CHAIN TO SIDE-CHAIN AND HYDROGEN BONDS INVOLVING WATER MOLECULES ARE NOT INCLUDED. THE RANGE OF N-H...O DISTANCES IS 2.77 TO 3.21 ANGSTROMS. THE MEAN OF N-H...O IN BETA TURNS IS 3.15 ANGSTROMS. THE MEAN OF N-H...O NOT IN TURNS IS 2.91 ANGSTROMS. ; 10 ; THE BETA SHEET *DCE* WAS INADVERTENTLY NOT INCLUDED IN ENTRY *2EBX*. ; 11 ; CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 09-OCT-88. ; loop_ _entity_poly_seq_entity_id _entity_poly_seq_num _entity_poly_seq_mon_id A 1 ARG A 2 ILE A 3 CYS A 4 PHE A 5 ASN A 6 HIS A 7 GLN A 8 SER A 9 SER A 10 GLN A 11 PRO A 12 GLN A 13 THR A 14 THR A 15 LYS A 16 THR A 17 CYS A 18 SER A 19 PRO A 20 GLY A 21 GLU A 22 SER A 23 SER A 24 CYS A 25 TYR A 26 HIS A 27 LYS A 28 GLN A 29 TRP A 30 SER A 31 ASP A 32 PHE A 33 ARG A 34 GLY A 35 THR A 36 ILE A 37 ILE A 38 GLU A 39 ARG A 40 GLY A 41 CYS A 42 GLY A 43 CYS A 44 PRO A 45 THR A 46 VAL A 47 LYS A 48 PRO A 49 GLY A 50 ILE A 51 LYS A 52 LEU A 53 SER A 54 CYS A 55 CYS A 56 GLU A 57 SER A 58 GLU A 59 VAL A 60 CYS A 61 ASN A 62 ASN loop_ _atom_sites_footnote_id _atom_sites_footnote_text 1 ; SEE REMARK 4. ; loop_ _struct_conf_type_id _struct_conf_type_criteria _struct_conf_type_reference STRN 'From PDB' ? TURN 'From PDB' ? loop_ _struct_conf_id _struct_conf_conf_type_id _struct_conf_beg_label_res_id _struct_conf_beg_label_asym_id _struct_conf_beg_label_seq_id _struct_conf_end_label_res_id _struct_conf_end_label_asym_id _struct_conf_end_label_seq_id _struct_conf_special_details 'STRN AB' STRN ARG A 1 ASN A 5 ? 'STRN AB' STRN THR A 13 CYS A 17 ? 'STRNDCE' STRN GLY A 34 CYS A 41 ? 'STRNDCE' STRN SER A 23 ASP A 31 ? 'STRNDCE' STRN ILE A 50 CYS A 55 ? 'TURN T1' TURN GLN A 7 GLN A 10 'TYPE II(PRIME) BEND ' 'TURN T2' TURN SER A 18 GLU A 21 'TYPE II BEND ' 'TURN T3' TURN ASP A 31 GLY A 34 'TYPE I/III BEND ' 'TURN T4' TURN LYS A 47 ILE A 50 'TYPE II BEND ' 'TURN T5' TURN SER A 57 CYS A 60 'TYPE II BEND (DISTORTED) ' loop_ _struct_site_id _struct_site_special_details RCT ? RCT ? RCT ? RCT ? RCT ? FNR ? CMR ? CMR ? CMR ? CMR ? loop_ _struct_site_gen_id _struct_site_gen_site_id _struct_site_gen_label_res_id _struct_site_gen_label_asym_id _struct_site_gen_label_seq_id _struct_site_gen_label_alt_id _struct_site_gen_symmetry _struct_site_gen_special_details 1 RCT TYR A 25 ? 1_555 ? 2 RCT LYS A 27 ? 1_555 ? 3 RCT TRP A 29 ? 1_555 ? 4 RCT ASP A 31 ? 1_555 ? 5 RCT PHE A 32 ? 1_555 ? 6 RCT ARG A 33 ? 1_555 ? 7 RCT GLY A 34 ? 1_555 ? 8 RCT ILE A 36 ? 1_555 ? 9 RCT GLU A 38 ? 1_555 ? 10 RCT GLY A 40 ? 1_555 ? 11 RCT CYS A 41 ? 1_555 ? 12 RCT GLY A 42 ? 1_555 ? 13 RCT CYS A 43 ? 1_555 ? 14 RCT PRO A 44 ? 1_555 ? 15 RCT VAL A 46 ? 1_555 ? 16 RCT LYS A 47 ? 1_555 ? 17 RCT GLY A 49 ? 1_555 ? 18 RCT ILE A 50 ? 1_555 ? 19 RCT LEU A 52 ? 1_555 ? 20 RCT CYS A 54 ? 1_555 ? 21 FNR LYS A 27 ? 1_555 ? 22 FNR TRP A 29 ? 1_555 ? 23 FNR ARG A 33 ? 1_555 ? 24 FNR LYS A 47 ? 1_555 ? 25 CMR CYS A 3 ? 1_555 ? 26 CMR PHE A 4 ? 1_555 ? 27 CMR CYS A 17 ? 1_555 ? 28 CMR CYS A 24 ? 1_555 ? 29 CMR TYR A 25 ? 1_555 ? 30 CMR GLY A 40 ? 1_555 ? 31 CMR CYS A 41 ? 1_555 ? 32 CMR GLY A 42 ? 1_555 ? 33 CMR CYS A 43 ? 1_555 ? 34 CMR CYS A 54 ? 1_555 ? 35 CMR CYS A 55 ? 1_555 ? 36 CMR CYS A 60 ? 1_555 ? 37 CMR ASN A 61 ? 1_555 ? _cell_length_a 49.940 _cell_length_b 46.580 _cell_length_c 21.590 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 168219.0 _cell_special_details ? _cell_formula_units_Z 4 _symmetry_space_group_name_H_M ' P 21 21 21' _atom_sites_Cartn_transform_axes ? _atom_sites_fract_tran_matrix_11 0.020024 _atom_sites_fract_tran_matrix_12 0.000000 _atom_sites_fract_tran_matrix_13 0.000000 _atom_sites_fract_tran_vector_11 0.00000 _atom_sites_fract_tran_matrix_21 0.000000 _atom_sites_fract_tran_matrix_22 0.021468 _atom_sites_fract_tran_matrix_23 0.000000 _atom_sites_fract_tran_vector_22 0.00000 _atom_sites_fract_tran_matrix_31 0.000000 _atom_sites_fract_tran_matrix_32 0.000000 _atom_sites_fract_tran_matrix_33 0.046948 _atom_sites_fract_tran_vector_33 0.00000 loop_ _struct_conn_type_id _struct_conn_type_criteria _struct_conn_type_reference saltbr 'defined by user in PDB file' ? hydrog 'defined by user in PDB file' ? disulf 'defined by user in PDB file' ? loop_ _struct_conn_id _struct_conn_conn_type_id _struct_conn_par1_label_res_id _struct_conn_par1_label_asym_id _struct_conn_par1_label_seq_id _struct_conn_par1_label_atom_id _struct_conn_par1_label_alt_id _struct_conn_role_par1 _struct_conn_symmetry_par1 _struct_conn_par2_label_res_id _struct_conn_par2_label_asym_id _struct_conn_par2_label_seq_id _struct_conn_par2_label_atom_id _struct_conn_par2_label_alt_id _struct_conn_role_par2 _struct_conn_symmetry_par2 _struct_conn_special_details 1 covale ARG A 1 ' O ' ? ? 1_555 ARG A 1 ' C ' ? ? 1_555 ? 2 hydrog ARG A 1 ' O ' ? acc 1_555 CYS A 17 ' N ' ? don 1_555 ? 3 covale ILE A 2 ' O ' ? ? 1_555 ILE A 2 ' C ' ? ? 1_555 ? 4 hydrog ILE A 2 ' O ' ? acc 1_555 VAL A 59 ' N ' ? don 1_555 ? 5 covale CYS A 3 ' N ' ? ? 1_555 ILE A 2 ' C ' ? ? 1_555 ? 6 covale CYS A 3 ' N ' ? ? 1_555 CYS A 3 ' CA ' ? ? 1_555 ? 7 hydrog CYS A 3 ' N ' ? don 1_555 LYS A 15 ' O ' ? acc 1_555 ? 8 covale CYS A 3 ' O ' ? ? 1_555 CYS A 3 ' C ' ? ? 1_555 ? 9 hydrog CYS A 3 ' O ' ? acc 1_555 LYS A 15 ' N ' ? don 1_555 ? 10 covale CYS A 3 ' SG ' ? ? 1_555 CYS A 3 ' CB ' ? ? 1_555 ? 11 covale CYS A 3 ' SG ' ? ? 1_555 CYS A 24 ' SG ' ? ? 1_555 ? 12 covale ASN A 5 ' N ' ? ? 1_555 PHE A 4 ' C ' ? ? 1_555 ? 13 covale ASN A 5 ' N ' ? ? 1_555 ASN A 5 ' CA ' ? ? 1_555 ? 14 hydrog ASN A 5 ' N ' ? don 1_555 THR A 13 ' O ' ? acc 1_555 ? 15 covale GLN A 7 ' O ' ? ? 1_555 GLN A 7 ' C ' ? ? 1_555 ? 16 hydrog GLN A 7 ' O ' ? acc 1_555 GLN A 10 ' N ' ? don 1_555 ? 17 covale SER A 8 ' N ' ? ? 1_555 GLN A 7 ' C ' ? ? 1_555 ? 18 covale SER A 8 ' N ' ? ? 1_555 SER A 8 ' CA ' ? ? 1_555 ? 19 hydrog SER A 8 ' N ' ? don 1_555 ILE A 37 ' O ' ? acc 1_555 ? 20 covale GLN A 10 ' N ' ? ? 1_555 SER A 9 ' C ' A ? 1_555 ? 21 covale GLN A 10 ' N ' ? ? 1_555 SER A 9 ' C ' B ? 1_555 ? 22 covale GLN A 10 ' N ' ? ? 1_555 GLN A 10 ' CA ' ? ? 1_555 ? 23 hydrog GLN A 10 ' N ' ? don 1_555 GLN A 7 ' O ' ? acc 1_555 ? 24 covale THR A 13 ' O ' ? ? 1_555 THR A 13 ' C ' ? ? 1_555 ? 25 hydrog THR A 13 ' O ' ? acc 1_555 ASN A 5 ' N ' ? don 1_555 ? 26 covale LYS A 15 ' N ' ? ? 1_555 THR A 14 ' C ' ? ? 1_555 ? 27 covale LYS A 15 ' N ' ? ? 1_555 LYS A 15 ' CA ' ? ? 1_555 ? 28 hydrog LYS A 15 ' N ' ? don 1_555 CYS A 3 ' O ' ? acc 1_555 ? 29 covale LYS A 15 ' O ' ? ? 1_555 LYS A 15 ' C ' ? ? 1_555 ? 30 hydrog LYS A 15 ' O ' ? acc 1_555 CYS A 3 ' N ' ? don 1_555 ? 31 covale CYS A 17 ' N ' ? ? 1_555 THR A 16 ' C ' ? ? 1_555 ? 32 covale CYS A 17 ' N ' ? ? 1_555 CYS A 17 ' CA ' ? ? 1_555 ? 33 hydrog CYS A 17 ' N ' ? don 1_555 ARG A 1 ' O ' ? acc 1_555 ? 34 covale CYS A 17 ' SG ' ? ? 1_555 CYS A 17 ' CB ' ? ? 1_555 ? 35 covale CYS A 17 ' SG ' ? ? 1_555 CYS A 41 ' SG ' ? ? 1_555 ? 36 covale SER A 18 ' O ' ? ? 1_555 SER A 18 ' C ' ? ? 1_555 ? 37 hydrog SER A 18 ' O ' ? acc 1_555 GLU A 21 ' N ' ? don 1_555 ? 38 covale GLU A 21 ' N ' ? ? 1_555 GLY A 20 ' C ' ? ? 1_555 ? 39 covale GLU A 21 ' N ' ? ? 1_555 GLU A 21 ' CA ' ? ? 1_555 ? 40 hydrog GLU A 21 ' N ' ? don 1_555 SER A 18 ' O ' ? acc 1_555 ? 41 covale SER A 23 ' O ' ? ? 1_555 SER A 23 ' C ' ? ? 1_555 ? 42 hydrog SER A 23 ' O ' ? acc 1_555 GLY A 42 ' N ' ? don 1_555 ? 43 covale CYS A 24 ' N ' ? ? 1_555 SER A 23 ' C ' ? ? 1_555 ? 44 covale CYS A 24 ' N ' ? ? 1_555 CYS A 24 ' CA ' ? ? 1_555 ? 45 hydrog CYS A 24 ' N ' ? don 1_555 CYS A 55 ' O ' ? acc 1_555 ? 46 covale CYS A 24 ' O ' ? ? 1_555 CYS A 24 ' C ' ? ? 1_555 ? 47 hydrog CYS A 24 ' O ' ? acc 1_555 CYS A 55 ' N ' ? don 1_555 ? 48 covale CYS A 24 ' SG ' ? ? 1_555 CYS A 3 ' SG ' ? ? 1_555 ? 49 covale CYS A 24 ' SG ' ? ? 1_555 CYS A 24 ' CB ' ? ? 1_555 ? 50 covale TYR A 25 ' N ' ? ? 1_555 CYS A 24 ' C ' ? ? 1_555 ? 51 covale TYR A 25 ' N ' ? ? 1_555 TYR A 25 ' CA ' ? ? 1_555 ? 52 hydrog TYR A 25 ' N ' ? don 1_555 GLY A 40 ' O ' ? acc 1_555 ? 53 covale TYR A 25 ' O ' ? ? 1_555 TYR A 25 ' C ' ? ? 1_555 ? 54 hydrog TYR A 25 ' O ' ? acc 1_555 GLY A 40 ' N ' ? don 1_555 ? 55 covale HIS A 26 ' N ' ? ? 1_555 TYR A 25 ' C ' ? ? 1_555 ? 56 covale HIS A 26 ' N ' ? ? 1_555 HIS A 26 ' CA ' ? ? 1_555 ? 57 hydrog HIS A 26 ' N ' ? don 1_555 SER A 53 ' O ' ? acc 1_555 ? 58 covale HIS A 26 ' O ' ? ? 1_555 HIS A 26 ' C ' ? ? 1_555 ? 59 hydrog HIS A 26 ' O ' ? acc 1_555 SER A 53 ' N ' ? don 1_555 ? 60 covale LYS A 27 ' N ' ? ? 1_555 HIS A 26 ' C ' ? ? 1_555 ? 61 covale LYS A 27 ' N ' ? ? 1_555 LYS A 27 ' CA ' ? ? 1_555 ? 62 hydrog LYS A 27 ' N ' ? don 1_555 GLU A 38 ' O ' ? acc 1_555 ? 63 covale LYS A 27 ' O ' ? ? 1_555 LYS A 27 ' C ' ? ? 1_555 ? 64 hydrog LYS A 27 ' O ' ? acc 1_555 GLU A 38 ' N ' ? don 1_555 ? 65 covale GLN A 28 ' N ' ? ? 1_555 LYS A 27 ' C ' ? ? 1_555 ? 66 covale GLN A 28 ' N ' ? ? 1_555 GLN A 28 ' CA ' ? ? 1_555 ? 67 hydrog GLN A 28 ' N ' ? don 1_555 LYS A 51 ' O ' A acc 1_555 ? 68 hydrog GLN A 28 ' N ' ? don 1_555 LYS A 51 ' O ' B acc 1_555 ? 69 covale GLN A 28 ' O ' ? ? 1_555 GLN A 28 ' C ' ? ? 1_555 ? 70 hydrog GLN A 28 ' O ' ? acc 1_555 LYS A 51 ' N ' A don 1_555 ? 71 hydrog GLN A GLN ' ' ? acc 1_555 LYS A 51 ' N ' B don 1_555 ? 72 covale TRP A 29 ' N ' ? ? 1_555 GLN A 28 ' C ' ? ? 1_555 ? 73 covale TRP A 29 ' N ' ? ? 1_555 TRP A 29 ' CA ' ? ? 1_555 ? 74 hydrog TRP A 29 ' N ' ? don 1_555 ILE A 36 ' O ' ? acc 1_555 ? 75 covale TRP A 29 ' O ' ? ? 1_555 TRP A 29 ' C ' ? ? 1_555 ? 76 hydrog TRP A 29 ' O ' ? acc 1_555 ILE A 36 ' N ' ? don 1_555 ? 77 covale ASP A 31 ' O ' ? ? 1_555 ASP A 31 ' C ' ? ? 1_555 ? 78 hydrog ASP A 31 ' O ' ? acc 1_555 GLY A 34 ' N ' ? don 1_555 ? 79 covale GLY A 34 ' N ' ? ? 1_555 ARG A 33 ' C ' ? ? 1_555 ? 80 covale GLY A 34 ' N ' ? ? 1_555 GLY A 34 ' CA ' ? ? 1_555 ? 81 hydrog GLY A 34 ' N ' ? don 1_555 ASP A 31 ' O ' ? acc 1_555 ? 82 covale ILE A 36 ' N ' ? ? 1_555 THR A 35 ' C ' ? ? 1_555 ? 83 covale ILE A 36 ' N ' ? ? 1_555 ILE A 36 ' CA ' ? ? 1_555 ? 84 hydrog ILE A 36 ' N ' ? don 1_555 TRP A 29 ' O ' ? acc 1_555 ? 85 covale ILE A 36 ' O ' ? ? 1_555 ILE A 36 ' C ' ? ? 1_555 ? 86 hydrog ILE A 36 ' O ' ? acc 1_555 TRP A 29 ' N ' ? don 1_555 ? 87 covale ILE A 37 ' O ' ? ? 1_555 ILE A 37 ' C ' ? ? 1_555 ? 88 hydrog ILE A 37 ' O ' ? acc 1_555 SER A 8 ' N ' ? don 1_555 ? 89 covale GLU A 38 ' N ' ? ? 1_555 ILE A 37 ' C ' ? ? 1_555 ? 90 covale GLU A 38 ' N ' ? ? 1_555 GLU A 38 ' CA ' ? ? 1_555 ? 91 hydrog GLU A 38 ' N ' ? don 1_555 LYS A 27 ' O ' ? acc 1_555 ? 92 covale GLU A 38 ' O ' ? ? 1_555 GLU A 38 ' C ' ? ? 1_555 ? 93 hydrog GLU A 38 ' O ' ? acc 1_555 LYS A 27 ' N ' ? don 1_555 ? 94 covale GLY A 40 ' N ' ? ? 1_555 ARG A 39 ' C ' ? ? 1_555 ? 95 covale GLY A 40 ' N ' ? ? 1_555 GLY A 40 ' CA ' ? ? 1_555 ? 96 hydrog GLY A 40 ' N ' ? don 1_555 TYR A 25 ' O ' ? acc 1_555 ? 97 covale GLY A 40 ' O ' ? ? 1_555 GLY A 40 ' C ' ? ? 1_555 ? 98 hydrog GLY A 40 ' O ' ? acc 1_555 TYR A 25 ' N ' ? don 1_555 ? 99 covale CYS A 41 ' SG ' ? ? 1_555 CYS A 17 ' SG ' ? ? 1_555 ? 100 covale CYS A 41 ' SG ' ? ? 1_555 CYS A 41 ' CB ' ? ? 1_555 ? 101 covale GLY A 42 ' N ' ? ? 1_555 CYS A 41 ' C ' ? ? 1_555 ? 102 covale GLY A 42 ' N ' ? ? 1_555 GLY A 42 ' CA ' ? ? 1_555 ? 103 hydrog GLY A 42 ' N ' ? don 1_555 SER A 23 ' O ' ? acc 1_555 ? 104 covale CYS A 43 ' SG ' ? ? 1_555 CYS A 43 ' CB ' ? ? 1_555 ? 105 covale CYS A 43 ' SG ' ? ? 1_555 CYS A 54 ' SG ' ? ? 1_555 ? 106 covale LYS A 47 ' O ' B ? 1_555 LYS A 47 ' C ' B ? 1_555 ? 107 hydrog LYS A 47 ' O ' B acc 1_555 ILE A 50 ' N ' A don 1_555 ? 108 covale ILE A 50 ' N ' A ? 1_555 GLY A 49 ' C ' A ? 1_555 ? 109 covale ILE A 50 ' N ' A ? 1_555 ILE A 50 ' CA ' A ? 1_555 ? 110 hydrog ILE A 50 ' N ' A don 1_555 LYS A 47 ' O ' B acc 1_555 ? 111 covale LYS A 51 ' N ' A ? 1_555 ILE A 50 ' C ' A ? 1_555 ? 112 covale LYS A 51 ' N ' A ? 1_555 LYS A 51 ' CA ' A ? 1_555 ? 113 hydrog LYS A 51 ' N ' A don 1_555 GLN A 28 ' O ' ? acc 1_555 ? 114 covale LYS A 51 ' N ' B ? 1_555 ILE A 50 ' C ' B ? 1_555 ? 115 covale LYS A 51 ' N ' B ? 1_555 LYS A 51 ' CA ' B ? 1_555 ? 116 hydrog LYS A 51 ' N ' B don 1_555 GLN A 28 ' O ' ? acc 1_555 ? 117 covale LYS A 51 ' O ' A ? 1_555 LYS A 51 ' C ' A ? 1_555 ? 118 hydrog LYS A 51 ' O ' A acc 1_555 GLN A 28 ' N ' ? don 1_555 ? 119 covale LYS A 51 ' O ' B ? 1_555 LYS A 51 ' C ' B ? 1_555 ? 120 hydrog LYS A 51 ' O ' B acc 1_555 GLN A 28 ' N ' ? don 1_555 ? 121 covale SER A 53 ' N ' ? ? 1_555 LEU A 52 ' C ' ? ? 1_555 ? 122 covale SER A 53 ' N ' ? ? 1_555 SER A 53 ' CA ' ? ? 1_555 ? 123 hydrog SER A 53 ' N ' ? don 1_555 HIS A 26 ' O ' ? acc 1_555 ? 124 covale SER A 53 ' O ' ? ? 1_555 SER A 53 ' C ' ? ? 1_555 ? 125 hydrog SER A 53 ' O ' ? acc 1_555 HIS A 26 ' N ' ? don 1_555 ? 126 covale CYS A 54 ' SG ' ? ? 1_555 CYS A 43 ' SG ' ? ? 1_555 ? 127 covale CYS A 54 ' SG ' ? ? 1_555 CYS A 54 ' CB ' ? ? 1_555 ? 128 covale CYS A 55 ' N ' ? ? 1_555 CYS A 54 ' C ' ? ? 1_555 ? 129 covale CYS A 55 ' N ' ? ? 1_555 CYS A 55 ' CA ' ? ? 1_555 ? 130 hydrog CYS A 55 ' N ' ? don 1_555 CYS A 24 ' O ' ? acc 1_555 ? 131 covale CYS A 55 ' O ' ? ? 1_555 CYS A 55 ' C ' ? ? 1_555 ? 132 hydrog CYS A 55 ' O ' ? acc 1_555 CYS A 24 ' N ' ? don 1_555 ? 133 covale CYS A 55 ' SG ' ? ? 1_555 CYS A 55 ' CB ' ? ? 1_555 ? 134 covale CYS A 55 ' SG ' ? ? 1_555 CYS A 60 ' SG ' ? ? 1_555 ? 135 covale SER A 57 ' O ' A ? 1_555 SER A 57 ' C ' A ? 1_555 ? 136 hydrog SER A 57 ' O ' A acc 1_555 CYS A 60 ' N ' ? don 1_555 ? 137 covale SER A 57 ' O ' B ? 1_555 SER A 57 ' C ' B ? 1_555 ? 138 hydrog SER A 57 ' O ' B acc 1_555 CYS A 60 ' N ' ? don 1_555 ? 139 covale VAL A 59 ' N ' ? ? 1_555 GLU A 58 ' C ' ? ? 1_555 ? 140 covale VAL A 59 ' N ' ? ? 1_555 VAL A 59 ' CA ' ? ? 1_555 ? 141 hydrog VAL A 59 ' N ' ? don 1_555 ILE A 2 ' O ' ? acc 1_555 ? 142 covale CYS A 60 ' N ' ? ? 1_555 VAL A 59 ' C ' ? ? 1_555 ? 143 covale CYS A 60 ' N ' ? ? 1_555 CYS A 60 ' CA ' ? ? 1_555 ? 144 hydrog CYS A 60 ' N ' ? don 1_555 SER A 57 ' O ' A acc 1_555 ? 145 hydrog CYS A 60 ' N ' ? don 1_555 SER A 57 ' O ' B acc 1_555 ? 146 covale CYS A 60 ' SG ' ? ? 1_555 CYS A 55 ' SG ' ? ? 1_555 ? 147 covale CYS A 60 ' SG ' ? ? 1_555 CYS A 60 ' CB ' ? ? 1_555 ? 148 covale SO4 A 1 ' S ' ? ? 1_555 SO4 A 1 ' O1 ' ? ? 1_555 ? 149 covale SO4 A 1 ' S ' ? ? 1_555 SO4 A 1 ' O2 ' ? ? 1_555 ? 150 covale SO4 A 1 ' S ' ? ? 1_555 SO4 A 1 ' O3 ' ? ? 1_555 ? 151 covale SO4 A 1 ' S ' ? ? 1_555 SO4 A 1 ' O4 ' ? ? 1_555 ? 152 covale SO4 A 1 ' O1 ' ? ? 1_555 SO4 A 1 ' S ' ? ? 1_555 ? 153 covale SO4 A 1 ' O2 ' ? ? 1_555 SO4 A 1 ' S ' ? ? 1_555 ? 154 covale SO4 A 1 ' O3 ' ? ? 1_555 SO4 A 1 ' S ' ? ? 1_555 ? 155 covale SO4 A 1 ' O4 ' ? ? 1_555 SO4 A 1 ' S ' ? ? 1_555 ? 156 disulf CYS A ' 3' ? ? ? 1_555 CYS A ' 24' ? ? ? 1_555 '? ' 157 disulf CYS A ' 17' ? ? ? 1_555 CYS A ' 41' ? ? ? 1_555 '? ' 158 disulf CYS A ' 43' ? ? ? 1_555 CYS A ' 54' ? ? ? 1_555 '? ' 159 disulf CYS A ' 55' ? ? ? 1_555 CYS A ' 60' ? ? ? 1_555 '? ' loop_ _entity_id _entity_type _entity_name_common _entity_name_systematic _entity_name_systematic_system _entity_source _entity_special_details HOH non-polymer ? ? ? ? ? loop_ _entity_poly_entity_id _entity_poly_type _entity_poly_formula_weight _entity_poly_non_s_chirality _entity_poly_non_s_linkage _entity_poly_non_s_monomer _entity_poly_type_details loop_ 1 SO4 'O4 S1 -- ' ? ? ? ? loop_ _atom_sites_alt_id _atom_sites_alt_details A ? B ? loop_ _atom_site_group_PDB _atom_site_type_symbol _atom_site_label_atom_id _atom_site_label_res_id _atom_site_label_asym_id _atom_site_label_seq_id _atom_site_label_alt_id _atom_site_Cartn_x _atom_site_Cartn_y _atom_site_Cartn_z _atom_site_occupancy _atom_site_B_iso_or_equiv _atom_site_footnote_id _atom_site_entity_id _atom_site_entity_seq_num ATOM N ' N ' ARG A 1 ? 11.065 7.352 9.598 1.00 9.90 ? A 1 ATOM C ' CA ' ARG A 1 ? 12.436 7.764 9.902 1.00 8.93 ? A 1 ATOM C ' C ' ARG A 1 ? 12.883 7.090 11.208 1.00 8.54 ? A 1 ATOM O ' O ' ARG A 1 ? 12.088 7.000 12.147 1.00 9.45 ? A 1 ATOM C ' CB ' ARG A 1 ? 12.611 9.264 10.060 1.00 9.90 ? A 1 ATOM C ' CG ' ARG A 1 ? 13.934 9.828 10.490 1.00 12.23 ? A 1 ATOM C ' CD ' ARG A 1 ? 15.037 9.669 9.467 1.00 11.95 ? A 1 ATOM N ' NE ' ARG A 1 ? 14.741 10.489 8.291 1.00 12.32 ? A 1 ATOM C ' CZ ' ARG A 1 ? 14.442 10.077 7.055 1.00 14.48 ? A 1 ATOM N ' NH1' ARG A 1 ? 14.416 8.776 6.715 1.00 15.99 ? A 1 ATOM N ' NH2' ARG A 1 ? 14.192 11.041 6.158 1.00 15.84 ? A 1 ATOM N ' N ' ILE A 2 ? 14.105 6.667 11.195 1.00 6.77 ? A 2 ATOM C ' CA ' ILE A 2 ? 14.738 6.044 12.368 1.00 7.83 ? A 2 ATOM C ' C ' ILE A 2 ? 15.979 6.942 12.628 1.00 8.57 ? A 2 ATOM O ' O ' ILE A 2 ? 16.691 7.299 11.653 1.00 8.87 ? A 2 ATOM C ' CB ' ILE A 2 ? 15.182 4.556 12.120 1.00 9.88 ? A 2 ATOM C ' CG1' ILE A 2 ? 13.888 3.688 12.093 1.00 15.37 ? A 2 ATOM C ' CG2' ILE A 2 ? 16.132 4.170 13.275 1.00 11.34 ? A 2 ATOM C ' CD1' ILE A 2 ? 14.101 2.246 11.521 1.00 18.74 ? A 2 ATOM N ' N ' CYS A 3 ? 16.149 7.340 13.890 1.00 6.37 ? A 3 ATOM C ' CA ' CYS A 3 ? 17.317 8.191 14.194 1.00 7.05 ? A 3 ATOM C ' C ' CYS A 3 ? 18.089 7.606 15.365 1.00 7.14 ? A 3 ATOM O ' O ' CYS A 3 ? 17.520 6.890 16.183 1.00 8.19 ? A 3 ATOM C ' CB ' CYS A 3 ? 16.742 9.548 14.704 1.00 7.18 ? A 3 ATOM S ' SG ' CYS A 3 ? 15.807 10.533 13.546 1.00 6.75 ? A 3 ATOM N ' N ' PHE A 4 ? 19.355 7.993 15.480 1.00 6.87 ? A 4 ATOM C ' CA ' PHE A 4 ? 20.072 7.601 16.712 1.00 6.16 ? A 4 ATOM C ' C ' PHE A 4 ? 19.513 8.393 17.864 1.00 6.14 ? A 4 ATOM O ' O ' PHE A 4 ? 19.006 9.534 17.659 1.00 6.93 ? A 4 ATOM C ' CB ' PHE A 4 ? 21.567 7.923 16.558 1.00 7.38 ? A 4 ATOM C ' CG ' PHE A 4 ? 22.297 6.952 15.676 1.00 8.82 ? A 4 ATOM C ' CD1' PHE A 4 ? 22.956 7.333 14.524 1.00 11.78 ? A 4 ATOM C ' CD2' PHE A 4 ? 22.247 5.593 16.102 1.00 11.69 ? A 4 ATOM C ' CE1' PHE A 4 ? 23.610 6.358 13.762 1.00 13.33 ? A 4 ATOM C ' CE2' PHE A 4 ? 22.936 4.612 15.353 1.00 12.61 ? A 4 ATOM C ' CZ ' PHE A 4 ? 23.591 5.037 14.200 1.00 13.57 ? A 4 ATOM N ' N ' ASN A 5 ? 19.516 7.862 19.069 1.00 6.62 ? A 5 ATOM C ' CA ' ASN A 5 ? 19.033 8.640 20.222 1.00 7.91 ? A 5 ATOM C ' C ' ASN A 5 ? 19.994 8.470 21.466 1.00 7.22 ? A 5 ATOM O ' O ' ASN A 5 ? 19.505 8.838 22.534 1.00 9.46 ? A 5 ATOM C ' CB ' ASN A 5 ? 17.577 8.380 20.559 1.00 10.30 ? A 5 ATOM C ' CG ' ASN A 5 ? 17.333 7.047 21.229 1.00 10.13 ? A 5 ATOM O ' OD1' ASN A 5 ? 18.067 6.093 21.024 1.00 11.97 ? A 5 ATOM N ' ND2' ASN A 5 ? 16.271 7.035 22.016 1.00 11.14 ? A 5 ATOM N ' N ' HIS A 6 ? 21.169 7.976 21.223 1.00 7.56 ? A 6 ATOM C ' CA ' HIS A 6 ? 22.133 7.774 22.381 1.00 9.69 ? A 6 ATOM C ' C ' HIS A 6 ? 22.847 9.087 22.662 1.00 11.47 ? A 6 ATOM O ' O ' HIS A 6 ? 22.929 9.993 21.828 1.00 10.04 ? A 6 ATOM C ' CB ' HIS A 6 ? 23.121 6.645 22.100 1.00 10.23 ? A 6 ATOM C ' CG ' HIS A 6 ? 23.961 6.915 20.898 1.00 9.67 ? A 6 ATOM N ' ND1' HIS A 6 ? 23.459 6.946 19.618 1.00 9.44 ? A 6 ATOM C ' CD2' HIS A 6 ? 25.301 7.119 20.774 1.00 10.08 ? A 6 ATOM C ' CE1' HIS A 6 ? 24.442 7.184 18.773 1.00 9.96 ? A 6 ATOM N ' NE2' HIS A 6 ? 25.563 7.233 19.467 1.00 10.52 ? A 6 ATOM N ' N ' GLN A 7 ? 23.290 9.199 23.910 1.00 11.80 ? A 7 ATOM C ' CA ' GLN A 7 ? 23.982 10.391 24.401 1.00 13.13 ? A 7 ATOM C ' C ' GLN A 7 ? 25.464 10.163 24.195 1.00 15.51 ? A 7 ATOM O ' O ' GLN A 7 ? 25.981 9.042 24.301 1.00 14.68 ? A 7 ATOM C ' CB ' GLN A 7 ? 23.611 10.574 25.904 1.00 16.15 ? A 7 ATOM C ' CG ' GLN A 7 ? 24.487 11.659 26.523 1.00 24.21 ? A 7 ATOM C ' CD ' GLN A 7 ? 24.033 12.160 27.889 1.00 29.91 ? A 7 ATOM O ' OE1' GLN A 7 ? 23.340 13.172 28.051 1.00 31.18 ? A 7 ATOM N ' NE2' GLN A 7 ? 24.426 11.388 28.909 1.00 31.71 ? A 7 ATOM N ' N ' SER A 8 ? 26.178 11.206 23.795 1.00 16.90 ? A 8 ATOM C ' CA ' SER A 8 ? 27.609 11.227 23.613 1.00 17.69 ? A 8 ATOM C ' C ' SER A 8 ? 28.196 10.011 22.966 1.00 18.20 ? A 8 ATOM O ' O ' SER A 8 ? 27.780 9.638 21.858 1.00 17.22 ? A 8 ATOM C ' CB ' SER A 8 ? 28.276 11.529 24.970 1.00 18.89 ? A 8 ATOM O ' OG ' SER A 8 ? 27.652 12.716 25.553 1.00 21.44 ? A 8 ATOM N ' N ' SER A 9 A 29.162 9.372 23.645 0.50 18.55 1 A 9 ATOM N ' N ' SER A 9 B 29.129 9.401 23.680 0.50 19.19 1 A 9 ATOM C ' CA ' SER A 9 A 29.804 8.193 23.040 0.50 18.40 1 A 9 ATOM C ' CA ' SER A 9 B 29.899 8.242 23.278 0.50 19.69 1 A 9 ATOM C ' C ' SER A 9 A 29.328 6.866 23.604 0.50 18.67 1 A 9 ATOM C ' C ' SER A 9 B 29.356 6.884 23.698 0.50 19.30 1 A 9 ATOM O ' O ' SER A 9 A 30.058 5.862 23.421 0.50 18.78 1 A 9 ATOM O ' O ' SER A 9 B 30.089 5.884 23.493 0.50 19.55 1 A 9 ATOM C ' CB ' SER A 9 A 31.330 8.333 23.002 0.50 18.98 1 A 9 ATOM C ' CB ' SER A 9 B 31.303 8.365 23.978 0.50 21.17 1 A 9 ATOM O ' OG ' SER A 9 A 31.693 9.281 21.996 0.50 18.48 1 A 9 ATOM O ' OG ' SER A 9 B 31.072 8.237 25.391 0.50 23.53 1 A 9 ATOM N ' N ' GLN A 10 ? 28.169 6.840 24.231 1.00 17.24 ? A 10 ATOM C ' CA ' GLN A 10 ? 27.552 5.614 24.747 1.00 16.32 ? A 10 ATOM C ' C ' GLN A 10 ? 27.147 4.679 23.626 1.00 16.05 ? A 10 ATOM O ' O ' GLN A 10 ? 27.127 5.043 22.450 1.00 13.69 ? A 10 ATOM C ' CB ' GLN A 10 ? 26.392 5.999 25.651 1.00 16.46 ? A 10 ATOM C ' CG ' GLN A 10 ? 26.895 6.828 26.816 1.00 21.77 ? A 10 ATOM C ' CD ' GLN A 10 ? 25.759 7.414 27.626 1.00 22.86 ? A 10 ATOM O ' OE1' GLN A 10 ? 25.943 8.475 28.246 1.00 28.10 ? A 10 ATOM N ' NE2' GLN A 10 ? 24.594 6.813 27.639 1.00 23.08 ? A 10 ATOM N ' N ' PRO A 11 ? 26.864 3.400 23.975 1.00 15.53 ? A 11 ATOM C ' CA ' PRO A 11 ? 26.500 2.395 22.983 1.00 14.33 ? A 11 ATOM C ' C ' PRO A 11 ? 25.355 3.000 22.143 1.00 10.47 ? A 11 ATOM O ' O ' PRO A 11 ? 24.477 3.603 22.732 1.00 9.78 ? A 11 ATOM C ' CB ' PRO A 11 ? 26.081 1.202 23.858 1.00 15.27 ? A 11 ATOM C ' CG ' PRO A 11 ? 27.084 1.338 25.036 1.00 15.70 ? A 11 ATOM C ' CD ' PRO A 11 ? 26.917 2.855 25.360 1.00 16.14 ? A 11 ATOM N ' N ' GLN A 12 ? 25.357 2.720 20.887 1.00 10.96 ? A 12 ATOM C ' CA ' GLN A 12 ? 24.322 3.241 19.984 1.00 10.47 ? A 12 ATOM C ' C ' GLN A 12 ? 22.951 2.664 20.245 1.00 11.44 ? A 12 ATOM O ' O ' GLN A 12 ? 22.776 1.477 20.429 1.00 11.14 ? A 12 ATOM C ' CB ' GLN A 12 ? 24.704 2.865 18.543 1.00 12.99 ? A 12 ATOM C ' CG ' GLN A 12 ? 25.942 3.592 18.078 1.00 13.06 ? A 12 ATOM C ' CD ' GLN A 12 ? 26.285 3.324 16.665 1.00 16.10 ? A 12 ATOM O ' OE1' GLN A 12 ? 25.914 2.302 16.110 1.00 18.35 ? A 12 ATOM N ' NE2' GLN A 12 ? 26.954 4.280 16.016 1.00 21.13 ? A 12 ATOM N ' N ' THR A 13 ? 21.967 3.546 20.183 1.00 9.26 ? A 13 ATOM C ' CA ' THR A 13 ? 20.561 3.198 20.314 1.00 9.89 ? A 13 ATOM C ' C ' THR A 13 ? 19.785 3.981 19.249 1.00 9.40 ? A 13 ATOM O ' O ' THR A 13 ? 20.300 5.060 18.855 1.00 8.57 ? A 13 ATOM C ' CB ' THR A 13 ? 19.908 3.384 21.701 1.00 9.47 ? A 13 ATOM O ' OG1' THR A 13 ? 20.047 4.787 22.100 1.00 12.66 ? A 13 ATOM C ' CG2' THR A 13 ? 20.589 2.443 22.741 1.00 13.21 ? A 13 ATOM N ' N ' THR A 14 ? 18.660 3.425 18.841 1.00 8.74 ? A 14 ATOM C ' CA ' THR A 14 ? 17.860 4.126 17.818 1.00 9.01 ? A 14 ATOM C ' C ' THR A 14 ? 16.436 4.306 18.338 1.00 11.13 ? A 14 ATOM O ' O ' THR A 14 ? 15.971 3.609 19.251 1.00 11.19 ? A 14 ATOM C ' CB ' THR A 14 ? 17.864 3.362 16.449 1.00 11.81 ? A 14 ATOM O ' OG1' THR A 14 ? 17.099 2.133 16.732 1.00 12.39 ? A 14 ATOM C ' CG2' THR A 14 ? 19.264 3.144 15.903 1.00 10.70 ? A 14 ATOM N ' N ' LYS A 15 ? 15.761 5.208 17.694 1.00 9.76 ? A 15 ATOM C ' CA ' LYS A 15 ? 14.353 5.551 17.932 1.00 11.59 ? A 15 ATOM C ' C ' LYS A 15 ? 13.620 5.647 16.620 1.00 10.07 ? A 15 ATOM O ' O ' LYS A 15 ? 14.101 6.262 15.669 1.00 8.10 ? A 15 ATOM C ' CB ' LYS A 15 ? 14.259 6.874 18.660 1.00 13.49 ? A 15 ATOM C ' CG ' LYS A 15 ? 12.851 7.182 19.146 1.00 18.63 ? A 15 ATOM C ' CD ' LYS A 15 ? 12.814 8.533 19.790 1.00 24.50 ? A 15 ATOM C ' CE ' LYS A 15 ? 11.464 8.848 20.378 1.00 28.25 ? A 15 ATOM N ' NZ ' LYS A 15 ? 11.538 10.275 20.859 1.00 30.38 ? A 15 ATOM N ' N ' THR A 16 ? 12.442 5.051 16.574 1.00 9.76 ? A 16 ATOM C ' CA ' THR A 16 ? 11.594 5.162 15.385 1.00 8.90 ? A 16 ATOM C ' C ' THR A 16 ? 10.719 6.415 15.592 1.00 7.83 ? A 16 ATOM O ' O ' THR A 16 ? 10.012 6.494 16.601 1.00 9.76 ? A 16 ATOM C ' CB ' THR A 16 ? 10.678 3.920 15.120 1.00 10.36 ? A 16 ATOM O ' OG1' THR A 16 ? 11.652 2.850 14.941 1.00 14.50 ? A 16 ATOM C ' CG2' THR A 16 ? 9.808 4.079 13.852 1.00 12.84 ? A 16 ATOM N ' N ' CYS A 17 ? 10.803 7.389 14.697 1.00 6.33 ? A 17 ATOM C ' CA ' CYS A 17 ? 10.077 8.656 14.860 1.00 8.35 ? A 17 ATOM C ' C ' CYS A 17 ? 8.593 8.520 14.573 1.00 8.80 ? A 17 ATOM O ' O ' CYS A 17 ? 8.161 7.491 14.066 1.00 9.23 ? A 17 ATOM C ' CB ' CYS A 17 ? 10.706 9.750 13.984 1.00 8.91 ? A 17 ATOM S ' SG ' CYS A 17 ? 12.534 9.834 14.112 1.00 9.01 ? A 17 ATOM N ' N ' SER A 18 ? 7.902 9.621 14.878 1.00 8.15 ? A 18 ATOM C ' CA ' SER A 18 ? 6.436 9.552 14.567 1.00 10.68 ? A 18 ATOM C ' C ' SER A 18 ? 6.287 9.730 13.049 1.00 10.82 ? A 18 ATOM O ' O ' SER A 18 ? 7.124 10.246 12.306 1.00 11.90 ? A 18 ATOM C ' CB ' SER A 18 ? 5.687 10.570 15.337 1.00 14.98 ? A 18 ATOM O ' OG ' SER A 18 A 6.225 11.165 16.468 0.50 14.28 1 A 18 ATOM O ' OG ' SER A 18 B 6.181 11.830 15.086 0.50 9.85 1 A 18 ATOM N ' N ' PRO A 19 ? 5.119 9.294 12.538 1.00 11.31 ? A 19 ATOM C ' CA ' PRO A 19 ? 4.792 9.427 11.112 1.00 12.97 ? A 19 ATOM C ' C ' PRO A 19 ? 4.905 10.856 10.596 1.00 13.57 ? A 19 ATOM O ' O ' PRO A 19 ? 4.432 11.779 11.259 1.00 15.42 ? A 19 ATOM C ' CB ' PRO A 19 ? 3.299 8.972 11.035 1.00 13.95 ? A 19 ATOM C ' CG ' PRO A 19 ? 3.238 7.947 12.157 1.00 12.13 ? A 19 ATOM C ' CD ' PRO A 19 ? 4.016 8.660 13.303 1.00 12.79 ? A 19 ATOM N ' N ' GLY A 20 ? 5.562 10.984 9.445 1.00 16.34 ? A 20 ATOM C ' CA ' GLY A 20 ? 5.750 12.275 8.808 1.00 16.51 ? A 20 ATOM C ' C ' GLY A 20 ? 6.941 13.037 9.356 1.00 17.77 ? A 20 ATOM O ' O ' GLY A 20 ? 7.178 14.175 8.904 1.00 19.15 ? A 20 ATOM N ' N ' GLU A 21 ? 7.616 12.470 10.369 1.00 16.80 ? A 21 ATOM C ' CA ' GLU A 21 ? 8.802 13.255 10.857 1.00 15.09 ? A 21 ATOM C ' C ' GLU A 21 ? 9.948 12.836 9.967 1.00 16.54 ? A 21 ATOM O ' O ' GLU A 21 ? 10.308 11.633 9.843 1.00 17.81 ? A 21 ATOM C ' CB ' GLU A 21 ? 9.082 12.888 12.297 1.00 13.14 ? A 21 ATOM C ' CG ' GLU A 21 ? 10.401 13.525 12.870 1.00 13.60 ? A 21 ATOM C ' CD ' GLU A 21 ? 10.448 15.017 12.651 1.00 15.80 ? A 21 ATOM O ' OE1' GLU A 21 ? 11.067 15.533 11.722 1.00 16.91 ? A 21 ATOM O ' OE2' GLU A 21 ? 9.705 15.659 13.448 1.00 17.65 ? A 21 ATOM N ' N ' SER A 22 ? 10.599 13.780 9.281 1.00 15.18 ? A 22 ATOM C ' CA ' SER A 22 ? 11.699 13.387 8.379 1.00 15.02 ? A 22 ATOM C ' C ' SER A 22 ? 13.100 13.741 8.902 1.00 12.77 ? A 22 ATOM O ' O ' SER A 22 ? 14.050 13.270 8.255 1.00 13.54 ? A 22 ATOM C ' CB ' SER A 22 ? 11.491 14.080 7.014 1.00 17.96 ? A 22 ATOM O ' OG ' SER A 22 ? 11.703 15.508 7.201 1.00 22.59 ? A 22 ATOM N ' N ' SER A 23 ? 13.165 14.435 10.030 1.00 11.36 ? A 23 ATOM C ' CA ' SER A 23 ? 14.488 14.855 10.510 1.00 10.17 ? A 23 ATOM C ' C ' SER A 23 ? 14.992 14.129 11.730 1.00 9.19 ? A 23 ATOM O ' O ' SER A 23 ? 14.176 13.541 12.460 1.00 8.96 ? A 23 ATOM C ' CB ' SER A 23 ? 14.365 16.351 10.953 1.00 11.72 ? A 23 ATOM O ' OG ' SER A 23 ? 14.034 17.134 9.833 1.00 17.36 ? A 23 ATOM N ' N ' CYS A 24 ? 16.292 14.250 11.942 1.00 8.01 ? A 24 ATOM C ' CA ' CYS A 24 ? 16.962 13.757 13.147 1.00 6.86 ? A 24 ATOM C ' C ' CYS A 24 ? 17.805 14.956 13.642 1.00 8.67 ? A 24 ATOM O ' O ' CYS A 24 ? 18.154 15.805 12.769 1.00 9.40 ? A 24 ATOM C ' CB ' CYS A 24 ? 17.927 12.608 12.880 1.00 6.90 ? A 24 ATOM S ' SG ' CYS A 24 ? 17.196 11.134 12.179 1.00 8.11 ? A 24 ATOM N ' N ' TYR A 25 ? 18.202 14.904 14.880 1.00 7.59 ? A 25 ATOM C ' CA ' TYR A 25 ? 19.053 16.033 15.347 1.00 8.44 ? A 25 ATOM C ' C ' TYR A 25 ? 20.191 15.486 16.207 1.00 8.32 ? A 25 ATOM O ' O ' TYR A 25 ? 20.183 14.370 16.755 1.00 7.62 ? A 25 ATOM C ' CB ' TYR A 25 ? 18.241 17.101 16.113 1.00 9.01 ? A 25 ATOM C ' CG ' TYR A 25 ? 17.764 16.611 17.455 1.00 7.33 ? A 25 ATOM C ' CD1' TYR A 25 ? 18.589 16.730 18.586 1.00 9.53 ? A 25 ATOM C ' CD2' TYR A 25 ? 16.501 15.984 17.631 1.00 8.76 ? A 25 ATOM C ' CE1' TYR A 25 ? 18.176 16.278 19.844 1.00 9.89 ? A 25 ATOM C ' CE2' TYR A 25 ? 16.112 15.575 18.878 1.00 9.03 ? A 25 ATOM C ' CZ ' TYR A 25 ? 16.911 15.699 20.009 1.00 11.57 ? A 25 ATOM O ' OH ' TYR A 25 ? 16.487 15.317 21.245 1.00 13.66 ? A 25 ATOM N ' N ' HIS A 26 ? 21.156 16.369 16.283 1.00 9.57 ? A 26 ATOM C ' CA ' HIS A 26 ? 22.382 16.199 17.089 1.00 9.17 ? A 26 ATOM C ' C ' HIS A 26 ? 22.585 17.556 17.762 1.00 9.48 ? A 26 ATOM O ' O ' HIS A 26 ? 22.715 18.611 17.105 1.00 10.43 ? A 26 ATOM C ' CB ' HIS A 26 ? 23.571 15.762 16.222 1.00 13.17 ? A 26 ATOM C ' CG ' HIS A 26 ? 24.931 15.862 16.863 1.00 15.07 ? A 26 ATOM N ' ND1' HIS A 26 ? 25.853 14.845 16.853 1.00 16.16 ? A 26 ATOM C ' CD2' HIS A 26 ? 25.467 16.931 17.504 1.00 14.50 ? A 26 ATOM C ' CE1' HIS A 26 ? 26.954 15.314 17.478 1.00 14.43 ? A 26 ATOM N ' NE2' HIS A 26 ? 26.722 16.534 17.869 1.00 15.24 ? A 26 ATOM N ' N ' LYS A 27 ? 22.514 17.622 19.070 1.00 10.49 ? A 27 ATOM C ' CA ' LYS A 27 ? 22.650 18.855 19.862 1.00 11.03 ? A 27 ATOM C ' C ' LYS A 27 ? 23.874 18.691 20.778 1.00 11.80 ? A 27 ATOM O ' O ' LYS A 27 ? 24.026 17.607 21.348 1.00 12.92 ? A 27 ATOM C ' CB ' LYS A 27 ? 21.474 18.955 20.866 1.00 16.44 ? A 27 ATOM C ' CG ' LYS A 27 ? 20.315 19.787 20.422 1.00 25.93 ? A 27 ATOM C ' CD ' LYS A 27 ? 19.500 20.353 21.588 1.00 29.44 ? A 27 ATOM C ' CE ' LYS A 27 ? 18.689 19.310 22.308 1.00 31.79 ? A 27 ATOM N ' NZ ' LYS A 27 ? 17.343 19.866 22.653 1.00 32.99 ? A 27 ATOM N ' N ' GLN A 28 ? 24.596 19.771 20.893 1.00 11.37 ? A 28 ATOM C ' CA ' GLN A 28 ? 25.796 19.621 21.748 1.00 11.23 ? A 28 ATOM C ' C ' GLN A 28 ? 25.942 20.893 22.574 1.00 9.88 ? A 28 ATOM O ' O ' GLN A 28 ? 25.744 21.995 22.016 1.00 11.56 ? A 28 ATOM C ' CB ' GLN A 28 ? 26.992 19.548 20.795 1.00 14.24 ? A 28 ATOM C ' CG ' GLN A 28 ? 28.330 19.362 21.483 1.00 17.58 ? A 28 ATOM C ' CD ' GLN A 28 ? 29.458 19.176 20.479 1.00 22.62 ? A 28 ATOM O ' OE1' GLN A 28 ? 30.462 19.848 20.662 1.00 27.19 ? A 28 ATOM N ' NE2' GLN A 28 ? 29.276 18.343 19.450 1.00 24.95 ? A 28 ATOM N ' N ' TRP A 29 ? 26.351 20.695 23.797 1.00 9.19 ? A 29 ATOM C ' CA ' TRP A 29 ? 26.571 21.916 24.635 1.00 10.23 ? A 29 ATOM C ' C ' TRP A 29 ? 27.469 21.433 25.782 1.00 10.51 ? A 29 ATOM O ' O ' TRP A 29 ? 27.728 20.244 25.932 1.00 11.98 ? A 29 ATOM C ' CB ' TRP A 29 ? 25.289 22.513 25.145 1.00 13.48 ? A 29 ATOM C ' CG ' TRP A 29 ? 24.609 21.758 26.224 1.00 13.73 ? A 29 ATOM C ' CD1' TRP A 29 ? 24.725 21.921 27.585 1.00 15.22 ? A 29 ATOM C ' CD2' TRP A 29 ? 23.650 20.715 26.042 1.00 13.55 ? A 29 ATOM N ' NE1' TRP A 29 ? 23.923 21.022 28.242 1.00 15.44 ? A 29 ATOM C ' CE2' TRP A 29 ? 23.240 20.270 27.318 1.00 14.52 ? A 29 ATOM C ' CE3' TRP A 29 ? 23.099 20.150 24.885 1.00 13.49 ? A 29 ATOM C ' CZ2' TRP A 29 ? 22.303 19.278 27.535 1.00 15.98 ? A 29 ATOM C ' CZ3' TRP A 29 ? 22.172 19.149 25.106 1.00 16.88 ? A 29 ATOM C ' CH2' TRP A 29 ? 21.798 18.728 26.358 1.00 15.61 ? A 29 ATOM N ' N ' SER A 30 ? 27.910 22.381 26.528 1.00 9.37 ? A 30 ATOM C ' CA ' SER A 30 ? 28.742 22.179 27.728 1.00 10.57 ? A 30 ATOM C ' C ' SER A 30 ? 28.054 22.667 28.976 1.00 11.49 ? A 30 ATOM O ' O ' SER A 30 ? 27.286 23.638 28.965 1.00 15.12 ? A 30 ATOM C ' CB ' SER A 30 ? 30.055 22.970 27.551 1.00 16.55 ? A 30 ATOM O ' OG ' SER A 30 ? 30.834 22.327 26.547 1.00 20.42 ? A 30 ATOM N ' N ' ASP A 31 ? 28.270 21.944 30.063 1.00 11.60 ? A 31 ATOM C ' CA ' ASP A 31 ? 27.784 22.386 31.365 1.00 11.57 ? A 31 ATOM C ' C ' ASP A 31 ? 29.033 22.116 32.270 1.00 9.87 ? A 31 ATOM O ' O ' ASP A 31 ? 30.074 21.687 31.787 1.00 9.62 ? A 31 ATOM C ' CB ' ASP A 31 ? 26.464 21.890 31.817 1.00 14.69 ? A 31 ATOM C ' CG ' ASP A 31 ? 26.429 20.429 32.141 1.00 13.94 ? A 31 ATOM O ' OD1' ASP A 31 ? 27.422 19.735 32.318 1.00 13.53 ? A 31 ATOM O ' OD2' ASP A 31 ? 25.297 19.902 32.267 1.00 20.88 ? A 31 ATOM N ' N ' PHE A 32 ? 28.798 22.375 33.550 1.00 10.54 ? A 32 ATOM C ' CA ' PHE A 32 ? 29.905 22.152 34.510 1.00 12.74 ? A 32 ATOM C ' C ' PHE A 32 ? 30.326 20.683 34.546 1.00 12.64 ? A 32 ATOM O ' O ' PHE A 32 ? 31.434 20.462 35.037 1.00 14.90 ? A 32 ATOM C ' CB ' PHE A 32 ? 29.519 22.729 35.883 1.00 13.92 ? A 32 ATOM C ' CG ' PHE A 32 ? 28.407 21.998 36.584 1.00 12.81 ? A 32 ATOM C ' CD1' PHE A 32 ? 27.081 22.403 36.358 1.00 16.01 ? A 32 ATOM C ' CD2' PHE A 32 ? 28.661 20.913 37.412 1.00 14.73 ? A 32 ATOM C ' CE1' PHE A 32 ? 26.025 21.797 36.998 1.00 15.67 ? A 32 ATOM C ' CE2' PHE A 32 ? 27.574 20.264 38.045 1.00 17.15 ? A 32 ATOM C ' CZ ' PHE A 32 ? 26.290 20.690 37.811 1.00 14.30 ? A 32 ATOM N ' N ' ARG A 33 ? 29.551 19.725 34.086 1.00 12.30 ? A 33 ATOM C ' CA ' ARG A 33 ? 29.917 18.296 34.153 1.00 12.20 ? A 33 ATOM C ' C ' ARG A 33 ? 30.767 17.852 32.966 1.00 11.16 ? A 33 ATOM O ' O ' ARG A 33 ? 31.542 16.872 33.076 1.00 13.79 ? A 33 ATOM C ' CB ' ARG A 33 ? 28.688 17.407 34.200 1.00 13.11 ? A 33 ATOM C ' CG ' ARG A 33 A 27.803 17.577 35.457 0.50 11.82 1 A 33 ATOM C ' CG ' ARG A 33 B 27.548 17.740 35.165 0.50 15.06 1 A 33 ATOM C ' CD ' ARG A 33 A 26.615 16.693 35.324 0.50 14.41 1 A 33 ATOM C ' CD ' ARG A 33 B 26.404 16.823 34.793 0.50 17.54 1 A 33 ATOM N ' NE ' ARG A 33 A 25.900 16.833 34.063 0.50 15.77 1 A 33 ATOM N ' NE ' ARG A 33 B 26.643 15.483 35.257 0.50 19.62 1 A 33 ATOM C ' CZ ' ARG A 33 A 25.228 15.890 33.415 0.50 13.92 1 A 33 ATOM C ' CZ ' ARG A 33 B 26.258 14.294 34.850 0.50 18.88 1 A 33 ATOM N ' NH1' ARG A 33 A 24.583 16.145 32.267 0.50 15.61 1 A 33 ATOM N ' NH1' ARG A 33 B 26.641 13.227 35.571 0.50 18.62 1 A 33 ATOM N ' NH2' ARG A 33 A 25.198 14.639 33.828 0.50 14.36 1 A 33 ATOM N ' NH2' ARG A 33 B 25.509 14.102 33.762 0.50 18.90 1 A 33 ATOM N ' N ' GLY A 34 ? 30.602 18.522 31.848 1.00 8.79 ? A 34 ATOM C ' CA ' GLY A 34 ? 31.385 18.107 30.649 1.00 10.04 ? A 34 ATOM C ' C ' GLY A 34 ? 30.670 18.507 29.402 1.00 9.22 ? A 34 ATOM O ' O ' GLY A 34 ? 29.801 19.410 29.383 1.00 9.73 ? A 34 ATOM N ' N ' THR A 35 ? 31.010 17.834 28.317 1.00 7.83 ? A 35 ATOM C ' CA ' THR A 35 ? 30.436 18.141 26.985 1.00 8.43 ? A 35 ATOM C ' C ' THR A 35 ? 29.363 17.084 26.718 1.00 8.77 ? A 35 ATOM O ' O ' THR A 35 ? 29.636 15.865 26.880 1.00 10.63 ? A 35 ATOM C ' CB ' THR A 35 ? 31.532 18.006 25.880 1.00 11.22 ? A 35 ATOM O ' OG1' THR A 35 ? 32.551 18.984 26.155 1.00 13.74 ? A 35 ATOM C ' CG2' THR A 35 ? 30.892 18.277 24.518 1.00 10.63 ? A 35 ATOM N ' N ' ILE A 36 ? 28.172 17.558 26.399 1.00 8.76 ? A 36 ATOM C ' CA ' ILE A 36 ? 27.073 16.644 26.168 1.00 11.24 ? A 36 ATOM C ' C ' ILE A 36 ? 26.614 16.663 24.726 1.00 11.09 ? A 36 ATOM O ' O ' ILE A 36 ? 26.509 17.744 24.126 1.00 9.55 ? A 36 ATOM C ' CB ' ILE A 36 ? 25.835 17.102 27.068 1.00 14.20 ? A 36 ATOM C ' CG1' ILE A 36 ? 26.243 17.044 28.558 1.00 17.02 ? A 36 ATOM C ' CG2' ILE A 36 ? 24.574 16.249 26.726 1.00 18.24 ? A 36 ATOM C ' CD1' ILE A 36 ? 25.841 18.319 29.369 1.00 20.55 ? A 36 ATOM N ' N ' ILE A 37 ? 26.306 15.479 24.211 1.00 10.29 ? A 37 ATOM C ' CA ' ILE A 37 ? 25.687 15.365 22.884 1.00 9.06 ? A 37 ATOM C ' C ' ILE A 37 ? 24.351 14.620 23.108 1.00 10.10 ? A 37 ATOM O ' O ' ILE A 37 ? 24.419 13.525 23.684 1.00 10.26 ? A 37 ATOM C ' CB ' ILE A 37 ? 26.559 14.577 21.853 1.00 11.77 ? A 37 ATOM C ' CG1' ILE A 37 ? 27.819 15.452 21.596 1.00 10.62 ? A 37 ATOM C ' CG2' ILE A 37 ? 25.715 14.246 20.586 1.00 14.51 ? A 37 ATOM C ' CD1' ILE A 37 ? 28.917 14.599 20.912 1.00 16.47 ? A 37 ATOM N ' N ' GLU A 38 ? 23.331 15.247 22.624 1.00 8.98 ? A 38 ATOM C ' CA ' GLU A 38 ? 21.978 14.580 22.703 1.00 9.46 ? A 38 ATOM C ' C ' GLU A 38 ? 21.502 14.364 21.272 1.00 9.59 ? A 38 ATOM O ' O ' GLU A 38 ? 21.785 15.228 20.426 1.00 9.43 ? A 38 ATOM C ' CB ' GLU A 38 ? 21.021 15.479 23.505 1.00 12.89 ? A 38 ATOM C ' CG ' GLU A 38 A 19.562 15.105 23.639 0.50 13.24 1 A 38 ATOM C ' CG ' GLU A 38 B 21.344 15.277 25.022 0.50 13.13 1 A 38 ATOM C ' CD ' GLU A 38 A 18.583 16.202 23.907 0.50 12.40 1 A 38 ATOM C ' CD ' GLU A 38 B 20.288 15.728 25.972 0.50 15.37 1 A 38 ATOM O ' OE1' GLU A 38 A 17.689 16.584 23.183 0.50 12.70 1 A 38 ATOM O ' OE1' GLU A 38 B 20.364 15.568 27.179 0.50 16.64 1 A 38 ATOM O ' OE2' GLU A 38 A 18.780 16.808 24.988 0.50 12.79 1 A 38 ATOM O ' OE2' GLU A 38 B 19.319 16.277 25.403 0.50 14.38 1 A 38 ATOM N ' N ' ARG A 39 ? 20.839 13.233 21.054 1.00 7.76 ? A 39 ATOM C ' CA ' ARG A 39 ? 20.378 12.910 19.659 1.00 6.77 ? A 39 ATOM C ' C ' ARG A 39 ? 18.933 12.464 19.702 1.00 7.28 ? A 39 ATOM O ' O ' ARG A 39 ? 18.518 11.848 20.723 1.00 8.64 ? A 39 ATOM C ' CB ' ARG A 39 ? 21.188 11.713 19.163 1.00 5.59 ? A 39 ATOM C ' CG ' ARG A 39 ? 22.673 11.945 18.947 1.00 7.87 ? A 39 ATOM C ' CD ' ARG A 39 ? 23.405 10.758 18.447 1.00 8.14 ? A 39 ATOM N ' NE ' ARG A 39 ? 24.853 10.994 18.276 1.00 10.09 ? A 39 ATOM C ' CZ ' ARG A 39 ? 25.760 10.809 19.238 1.00 13.02 ? A 39 ATOM N ' NH1' ARG A 39 ? 27.044 10.993 18.876 1.00 15.33 ? A 39 ATOM N ' NH2' ARG A 39 ? 25.486 10.490 20.507 1.00 11.81 ? A 39 ATOM N ' N ' GLY A 40 ? 18.177 12.723 18.647 1.00 5.69 ? A 40 ATOM C ' CA ' GLY A 40 ? 16.788 12.222 18.677 1.00 7.41 ? A 40 ATOM C ' C ' GLY A 40 ? 16.108 12.526 17.351 1.00 8.40 ? A 40 ATOM O ' O ' GLY A 40 ? 16.742 12.854 16.352 1.00 8.80 ? A 40 ATOM N ' N ' CYS A 41 ? 14.780 12.350 17.430 1.00 6.63 ? A 41 ATOM C ' CA ' CYS A 41 ? 13.954 12.604 16.223 1.00 9.52 ? A 41 ATOM C ' C ' CYS A 41 ? 13.576 14.074 16.162 1.00 10.01 ? A 41 ATOM O ' O ' CYS A 41 ? 13.366 14.686 17.233 1.00 11.32 ? A 41 ATOM C ' CB ' CYS A 41 ? 12.644 11.806 16.346 1.00 8.50 ? A 41 ATOM S ' SG ' CYS A 41 ? 12.871 10.017 16.070 1.00 8.87 ? A 41 ATOM N ' N ' GLY A 42 ? 13.372 14.589 14.973 1.00 11.01 ? A 42 ATOM C ' CA ' GLY A 42 ? 12.931 15.963 14.751 1.00 10.83 ? A 42 ATOM C ' C ' GLY A 42 ? 14.123 16.916 14.609 1.00 12.02 ? A 42 ATOM O ' O ' GLY A 42 ? 15.280 16.564 14.512 1.00 11.93 ? A 42 ATOM N ' N ' CYS A 43 ? 13.716 18.175 14.526 1.00 13.78 ? A 43 ATOM C ' CA ' CYS A 43 ? 14.673 19.282 14.431 1.00 15.32 ? A 43 ATOM C ' C ' CYS A 43 ? 14.149 20.350 15.361 1.00 17.24 ? A 43 ATOM O ' O ' CYS A 43 ? 13.335 21.138 14.882 1.00 18.80 ? A 43 ATOM C ' CB ' CYS A 43 ? 14.804 19.795 12.988 1.00 14.24 ? A 43 ATOM S ' SG ' CYS A 43 ? 16.131 21.036 12.977 1.00 16.66 ? A 43 ATOM N ' N ' PRO A 44 A 14.623 20.358 16.588 0.60 18.18 1 A 44 ATOM N ' N ' PRO A 44 B 14.556 20.330 16.609 0.40 18.37 1 A 44 ATOM C ' CA ' PRO A 44 A 14.145 21.338 17.563 0.60 19.67 1 A 44 ATOM C ' CA ' PRO A 44 B 14.060 21.322 17.579 0.40 19.57 1 A 44 ATOM C ' C ' PRO A 44 A 14.565 22.761 17.269 0.60 20.20 1 A 44 ATOM C ' C ' PRO A 44 B 14.557 22.716 17.256 0.40 20.10 1 A 44 ATOM O ' O ' PRO A 44 A 15.287 23.078 16.316 0.60 20.62 1 A 44 ATOM O ' O ' PRO A 44 B 15.536 22.877 16.507 0.40 21.30 1 A 44 ATOM C ' CB ' PRO A 44 A 14.623 20.808 18.898 0.60 20.21 1 A 44 ATOM C ' CB ' PRO A 44 B 14.527 20.775 18.917 0.40 20.02 1 A 44 ATOM C ' CG ' PRO A 44 A 15.641 19.760 18.618 0.60 18.82 1 A 44 ATOM C ' CG ' PRO A 44 B 15.746 19.961 18.591 0.40 19.17 1 A 44 ATOM C ' CD ' PRO A 44 A 15.603 19.424 17.159 0.60 18.17 1 A 44 ATOM C ' CD ' PRO A 44 B 15.514 19.389 17.210 0.40 18.53 1 A 44 ATOM N ' N ' THR A 45 A 14.034 23.688 18.063 0.60 22.16 1 A 45 ATOM N ' N ' THR A 45 B 13.877 23.741 17.771 0.40 20.94 1 A 45 ATOM C ' CA ' THR A 45 A 14.341 25.120 17.929 0.60 22.38 1 A 45 ATOM C ' CA ' THR A 45 B 14.291 25.128 17.517 0.40 21.46 1 A 45 ATOM C ' C ' THR A 45 A 15.808 25.413 18.269 0.60 23.67 1 A 45 ATOM C ' C ' THR A 45 B 15.518 25.482 18.373 0.40 22.52 1 A 45 ATOM O ' O ' THR A 45 A 16.330 24.787 19.215 0.60 23.14 1 A 45 ATOM O ' O ' THR A 45 B 15.706 24.947 19.477 0.40 21.19 1 A 45 ATOM C ' CB ' THR A 45 A 13.416 25.962 18.924 0.60 24.04 1 A 45 ATOM C ' CB ' THR A 45 B 13.151 26.192 17.774 0.40 22.70 1 A 45 ATOM O ' OG1' THR A 45 A 12.059 25.446 18.797 0.60 24.60 1 A 45 ATOM O ' OG1' THR A 45 B 12.008 25.792 16.971 0.40 23.44 1 A 45 ATOM C ' CG2' THR A 45 A 13.499 27.469 18.684 0.60 22.22 1 A 45 ATOM C ' CG2' THR A 45 B 13.573 27.639 17.484 0.40 22.50 1 A 45 ATOM N ' N ' VAL A 46 A 16.440 26.342 17.536 0.60 24.11 1 A 46 ATOM N ' N ' VAL A 46 B 16.289 26.399 17.806 0.40 23.35 1 A 46 ATOM C ' CA ' VAL A 46 A 17.837 26.703 17.881 0.60 25.45 1 A 46 ATOM C ' CA ' VAL A 46 B 17.502 26.958 18.394 0.40 24.01 1 A 46 ATOM C ' C ' VAL A 46 A 17.711 27.569 19.158 0.60 24.71 1 A 46 ATOM C ' C ' VAL A 46 B 17.172 27.618 19.748 0.40 23.79 1 A 46 ATOM O ' O ' VAL A 46 A 16.871 28.493 19.217 0.60 25.04 1 A 46 ATOM O ' O ' VAL A 46 B 16.159 28.304 19.902 0.40 22.90 1 A 46 ATOM C ' CB ' VAL A 46 A 18.667 27.296 16.749 0.60 26.99 1 A 46 ATOM C ' CB ' VAL A 46 B 18.169 27.942 17.407 0.40 26.38 1 A 46 ATOM C ' CG1' VAL A 46 A 19.161 26.266 15.724 0.60 28.74 1 A 46 ATOM C ' CG1' VAL A 46 B 17.195 29.012 16.899 0.40 27.44 1 A 46 ATOM C ' CG2' VAL A 46 A 18.025 28.453 16.017 0.60 27.92 1 A 46 ATOM C ' CG2' VAL A 46 B 19.415 28.599 17.988 0.40 26.32 1 A 46 ATOM N ' N ' LYS A 47 A 18.460 27.164 20.165 0.60 23.80 1 A 47 ATOM N ' N ' LYS A 47 B 18.076 27.384 20.661 0.40 22.93 1 A 47 ATOM C ' CA ' LYS A 47 A 18.524 27.782 21.489 0.60 21.96 1 A 47 ATOM C ' CA ' LYS A 47 B 18.122 27.845 22.050 0.40 22.32 1 A 47 ATOM C ' C ' LYS A 47 A 19.919 28.446 21.606 0.60 20.71 1 A 47 ATOM C ' C ' LYS A 47 B 19.576 28.227 22.342 0.40 20.27 1 A 47 ATOM O ' O ' LYS A 47 A 20.880 27.976 21.020 0.60 19.65 1 A 47 ATOM O ' O ' LYS A 47 B 20.492 27.434 22.122 0.40 17.71 1 A 47 ATOM C ' CB ' LYS A 47 A 18.390 26.874 22.686 0.60 24.28 1 A 47 ATOM C ' CB ' LYS A 47 B 17.624 26.731 22.977 0.40 25.91 1 A 47 ATOM C ' CG ' LYS A 47 A 17.050 26.526 23.271 0.60 25.18 1 A 47 ATOM C ' CG ' LYS A 47 B 16.508 25.945 22.256 0.40 30.73 1 A 47 ATOM C ' CD ' LYS A 47 A 17.172 25.608 24.484 0.60 26.51 1 A 47 ATOM C ' CD ' LYS A 47 B 15.932 24.808 23.071 0.40 34.89 1 A 47 ATOM C ' CE ' LYS A 47 A 16.009 24.683 24.715 0.60 25.98 1 A 47 ATOM C ' CE ' LYS A 47 B 14.417 24.708 22.898 0.40 36.06 1 A 47 ATOM N ' NZ ' LYS A 47 A 14.663 25.319 24.688 0.60 26.34 1 A 47 ATOM N ' NZ ' LYS A 47 B 13.870 23.597 23.721 0.40 37.64 1 A 47 ATOM N ' N ' PRO A 48 A 19.941 29.523 22.374 0.60 19.86 1 A 48 ATOM N ' N ' PRO A 48 B 19.774 29.473 22.736 0.40 19.12 1 A 48 ATOM C ' CA ' PRO A 48 A 21.205 30.247 22.563 0.60 18.77 1 A 48 ATOM C ' CA ' PRO A 48 B 21.095 30.030 23.006 0.40 18.53 1 A 48 ATOM C ' C ' PRO A 48 A 22.233 29.385 23.259 0.60 18.46 1 A 48 ATOM C ' C ' PRO A 48 B 22.066 29.122 23.731 0.40 18.14 1 A 48 ATOM O ' O ' PRO A 48 A 21.970 28.688 24.259 0.60 19.71 1 A 48 ATOM O ' O ' PRO A 48 B 21.740 28.464 24.743 0.40 18.67 1 A 48 ATOM C ' CB ' PRO A 48 A 20.808 31.483 23.372 0.60 19.57 1 A 48 ATOM C ' CB ' PRO A 48 B 20.808 31.303 23.824 0.40 18.80 1 A 48 ATOM C ' CG ' PRO A 48 A 19.319 31.547 23.340 0.60 18.21 1 A 48 ATOM C ' CG ' PRO A 48 B 19.336 31.339 24.060 0.40 18.13 1 A 48 ATOM C ' CD ' PRO A 48 A 18.821 30.127 23.122 0.60 19.62 1 A 48 ATOM C ' CD ' PRO A 48 B 18.710 30.483 22.967 0.40 19.06 1 A 48 ATOM N ' N ' GLY A 49 A 23.457 29.398 22.736 0.60 18.42 1 A 49 ATOM N ' N ' GLY A 49 B 23.298 29.112 23.240 0.40 17.66 1 A 49 ATOM C ' CA ' GLY A 49 A 24.563 28.645 23.314 0.60 18.38 1 A 49 ATOM C ' CA ' GLY A 49 B 24.423 28.369 23.776 0.40 17.48 1 A 49 ATOM C ' C ' GLY A 49 A 24.639 27.195 22.894 0.60 18.43 1 A 49 ATOM C ' C ' GLY A 49 B 24.436 26.887 23.507 0.40 17.41 1 A 49 ATOM O ' O ' GLY A 49 A 25.736 26.621 23.025 0.60 18.32 1 A 49 ATOM O ' O ' GLY A 49 B 25.124 26.100 24.191 0.40 18.79 1 A 49 ATOM N ' N ' ILE A 50 A 23.543 26.594 22.472 0.60 17.47 1 A 50 ATOM N ' N ' ILE A 50 B 23.689 26.462 22.502 0.40 16.55 1 A 50 ATOM C ' CA ' ILE A 50 A 23.476 25.206 22.016 0.60 16.49 1 A 50 ATOM C ' CA ' ILE A 50 B 23.667 25.022 22.154 0.40 15.23 1 A 50 ATOM C ' C ' ILE A 50 A 23.877 25.088 20.548 0.60 14.02 1 A 50 ATOM C ' C ' ILE A 50 B 23.779 24.889 20.646 0.40 13.34 1 A 50 ATOM O ' O ' ILE A 50 A 23.541 25.924 19.691 0.60 15.04 1 A 50 ATOM O ' O ' ILE A 50 B 23.043 25.518 19.868 0.40 13.50 1 A 50 ATOM C ' CB ' ILE A 50 A 22.030 24.615 22.241 0.60 16.82 1 A 50 ATOM C ' CB ' ILE A 50 B 22.457 24.336 22.857 0.40 15.41 1 A 50 ATOM C ' CG1' ILE A 50 A 21.620 24.912 23.701 0.60 18.66 1 A 50 ATOM C ' CG1' ILE A 50 B 22.602 24.549 24.396 0.40 14.15 1 A 50 ATOM C ' CG2' ILE A 50 A 21.947 23.118 21.830 0.60 15.00 1 A 50 ATOM C ' CG2' ILE A 50 B 22.290 22.848 22.492 0.40 15.14 1 A 50 ATOM C ' CD1' ILE A 50 A 21.050 23.704 24.479 0.60 23.30 1 A 50 ATOM C ' CD1' ILE A 50 B 21.723 23.651 25.293 0.40 15.52 1 A 50 ATOM N ' N ' LYS A 51 A 24.612 24.051 20.223 0.60 12.43 1 A 51 ATOM N ' N ' LYS A 51 B 24.737 24.093 20.220 0.40 12.31 1 A 51 ATOM C ' CA ' LYS A 51 A 25.021 23.821 18.815 0.60 11.85 1 A 51 ATOM C ' CA ' LYS A 51 B 24.992 23.839 18.794 0.40 11.96 1 A 51 ATOM C ' C ' LYS A 51 A 24.039 22.773 18.307 0.60 12.11 1 A 51 ATOM C ' C ' LYS A 51 B 24.015 22.769 18.336 0.40 12.26 1 A 51 ATOM O ' O ' LYS A 51 A 23.935 21.717 18.985 0.60 12.67 1 A 51 ATOM O ' O ' LYS A 51 B 23.906 21.721 19.010 0.40 12.58 1 A 51 ATOM C ' CB ' LYS A 51 A 26.437 23.333 18.730 0.60 10.65 1 A 51 ATOM C ' CB ' LYS A 51 B 26.420 23.388 18.571 0.40 11.13 1 A 51 ATOM C ' CG ' LYS A 51 A 27.475 24.388 19.210 0.60 13.93 1 A 51 ATOM C ' CG ' LYS A 51 B 27.426 24.535 18.841 0.40 12.42 1 A 51 ATOM C ' CD ' LYS A 51 A 28.811 23.664 19.318 0.60 16.03 1 A 51 ATOM C ' CD ' LYS A 51 B 28.823 24.072 18.462 0.40 14.87 1 A 51 ATOM C ' CE ' LYS A 51 A 29.751 24.208 20.337 0.60 19.09 1 A 51 ATOM C ' CE ' LYS A 51 B 29.424 23.140 19.502 0.40 14.64 1 A 51 ATOM N ' NZ ' LYS A 51 A 31.164 23.906 19.984 0.60 22.13 1 A 51 ATOM N ' NZ ' LYS A 51 B 30.689 22.571 18.935 0.40 15.56 1 A 51 ATOM N ' N ' LEU A 52 ? 23.313 23.049 17.267 1.00 11.98 ? A 52 ATOM C ' CA ' LEU A 52 ? 22.302 22.079 16.750 1.00 12.45 ? A 52 ATOM C ' C ' LEU A 52 ? 22.571 21.808 15.296 1.00 12.80 ? A 52 ATOM O ' O ' LEU A 52 ? 22.904 22.749 14.525 1.00 14.85 ? A 52 ATOM C ' CB ' LEU A 52 ? 20.915 22.748 17.042 1.00 15.98 ? A 52 ATOM C ' CG ' LEU A 52 ? 19.724 22.015 16.410 1.00 14.81 ? A 52 ATOM C ' CD1' LEU A 52 ? 19.430 20.713 17.119 1.00 14.83 ? A 52 ATOM C ' CD2' LEU A 52 ? 18.477 22.914 16.485 1.00 15.89 ? A 52 ATOM N ' N ' SER A 53 ? 22.445 20.571 14.900 1.00 12.27 ? A 53 ATOM C ' CA ' SER A 53 ? 22.615 20.082 13.539 1.00 13.02 ? A 53 ATOM C ' C ' SER A 53 ? 21.422 19.160 13.238 1.00 13.89 ? A 53 ATOM O ' O ' SER A 53 ? 21.203 18.199 14.011 1.00 13.84 ? A 53 ATOM C ' CB ' SER A 53 ? 23.879 19.218 13.432 1.00 16.18 ? A 53 ATOM O ' OG ' SER A 53 ? 24.077 18.728 12.137 1.00 20.00 ? A 53 ATOM N ' N ' CYS A 54 ? 20.686 19.431 12.208 1.00 12.98 ? A 54 ATOM C ' CA ' CYS A 54 ? 19.542 18.589 11.761 1.00 11.10 ? A 54 ATOM C ' C ' CYS A 54 ? 19.928 18.017 10.405 1.00 12.11 ? A 54 ATOM O ' O ' CYS A 54 ? 20.742 18.552 9.652 1.00 14.24 ? A 54 ATOM C ' CB ' CYS A 54 ? 18.260 19.377 11.717 1.00 13.87 ? A 54 ATOM S ' SG ' CYS A 54 ? 17.853 19.989 13.391 1.00 15.31 ? A 54 ATOM N ' N ' CYS A 55 ? 19.386 16.826 10.143 1.00 10.53 ? A 55 ATOM C ' CA ' CYS A 55 ? 19.648 16.090 8.895 1.00 11.17 ? A 55 ATOM C ' C ' CYS A 55 ? 18.321 15.352 8.610 1.00 12.00 ? A 55 ATOM O ' O ' CYS A 55 ? 17.491 15.223 9.536 1.00 12.62 ? A 55 ATOM C ' CB ' CYS A 55 ? 20.899 15.234 8.975 1.00 11.83 ? A 55 ATOM S ' SG ' CYS A 55 ? 20.871 14.113 10.416 1.00 11.80 ? A 55 ATOM N ' N ' GLU A 56 ? 18.163 14.964 7.358 1.00 11.81 ? A 56 ATOM C ' CA ' GLU A 56 ? 16.906 14.342 6.922 1.00 15.45 ? A 56 ATOM C ' C ' GLU A 56 ? 17.117 13.040 6.219 1.00 15.90 ? A 56 ATOM O ' O ' GLU A 56 ? 16.572 12.840 5.081 1.00 19.85 ? A 56 ATOM C ' CB ' GLU A 56 ? 16.144 15.341 6.028 1.00 15.67 ? A 56 ATOM C ' CG ' GLU A 56 A 15.339 16.468 6.629 0.50 21.38 1 A 56 ATOM C ' CG ' GLU A 56 B 15.624 16.566 6.796 0.50 18.34 1 A 56 ATOM C ' CD ' GLU A 56 A 14.175 16.982 5.838 0.50 23.20 1 A 56 ATOM C ' CD ' GLU A 56 B 15.202 17.768 6.016 0.50 20.00 1 A 56 ATOM O ' OE1' GLU A 56 A 13.442 16.292 5.152 0.50 26.60 1 A 56 ATOM O ' OE1' GLU A 56 B 15.445 17.927 4.836 0.50 19.48 1 A 56 ATOM O ' OE2' GLU A 56 A 13.971 18.214 5.929 0.50 26.79 1 A 56 ATOM O ' OE2' GLU A 56 B 14.604 18.644 6.706 0.50 22.12 1 A 56 ATOM N ' N ' SER A 57 A 17.839 12.118 6.799 0.50 15.99 1 A 57 ATOM N ' N ' SER A 57 B 17.845 12.125 6.799 0.50 16.28 1 A 57 ATOM C ' CA ' SER A 57 A 18.061 10.775 6.206 0.50 14.79 1 A 57 ATOM C ' CA ' SER A 57 B 18.101 10.788 6.229 0.50 15.51 1 A 57 ATOM C ' C ' SER A 57 A 18.148 9.782 7.359 0.50 14.87 1 A 57 ATOM C ' C ' SER A 57 B 18.142 9.781 7.381 0.50 15.18 1 A 57 ATOM O ' O ' SER A 57 A 18.401 10.203 8.502 0.50 13.49 1 A 57 ATOM O ' O ' SER A 57 B 18.388 10.193 8.526 0.50 13.74 1 A 57 ATOM C ' CB ' SER A 57 A 19.237 10.722 5.267 0.50 16.85 1 A 57 ATOM C ' CB ' SER A 57 B 19.424 10.731 5.471 0.50 18.34 1 A 57 ATOM O ' OG ' SER A 57 A 20.503 10.633 5.862 0.50 17.66 1 A 57 ATOM O ' OG ' SER A 57 B 19.740 11.912 4.777 0.50 23.38 1 A 57 ATOM N ' N ' GLU A 58 ? 18.005 8.501 7.076 1.00 14.09 ? A 58 ATOM C ' CA ' GLU A 58 ? 18.056 7.432 8.076 1.00 15.09 ? A 58 ATOM C ' C ' GLU A 58 ? 19.317 7.448 8.901 1.00 14.68 ? A 58 ATOM O ' O ' GLU A 58 ? 20.422 7.527 8.316 1.00 16.80 ? A 58 ATOM C ' CB ' GLU A 58 ? 17.967 6.002 7.471 1.00 16.74 ? A 58 ATOM C ' CG ' GLU A 58 ? 16.602 5.613 6.901 1.00 19.06 ? A 58 ATOM C ' CD ' GLU A 58 ? 15.558 5.565 8.006 1.00 17.65 ? A 58 ATOM O ' OE1' GLU A 58 ? 14.995 6.544 8.389 1.00 17.14 ? A 58 ATOM O ' OE2' GLU A 58 ? 15.356 4.417 8.434 1.00 19.85 ? A 58 ATOM N ' N ' VAL A 59 ? 19.176 7.358 10.234 1.00 14.09 ? A 59 ATOM C ' CA ' VAL A 59 ? 20.276 7.347 11.185 1.00 14.49 ? A 59 ATOM C ' C ' VAL A 59 ? 21.391 8.314 10.754 1.00 13.27 ? A 59 ATOM O ' O ' VAL A 59 ? 22.576 7.929 10.793 1.00 15.75 ? A 59 ATOM C ' CB ' VAL A 59 ? 20.813 5.948 11.525 1.00 16.78 ? A 59 ATOM C ' CG1' VAL A 59 ? 19.884 5.193 12.486 1.00 17.29 ? A 59 ATOM C ' CG2' VAL A 59 ? 21.143 5.099 10.311 1.00 15.34 ? A 59 ATOM N ' N ' CYS A 60 ? 21.021 9.511 10.407 1.00 11.43 ? A 60 ATOM C ' CA ' CYS A 60 ? 22.021 10.503 9.930 1.00 12.68 ? A 60 ATOM C ' C ' CYS A 60 ? 22.744 11.278 10.993 1.00 11.38 ? A 60 ATOM O ' O ' CYS A 60 ? 23.747 11.976 10.742 1.00 12.68 ? A 60 ATOM C ' CB ' CYS A 60 ? 21.288 11.467 8.945 1.00 12.19 ? A 60 ATOM S ' SG ' CYS A 60 ? 19.950 12.442 9.708 1.00 11.34 ? A 60 ATOM N ' N ' ASN A 61 ? 22.260 11.238 12.218 1.00 10.35 ? A 61 ATOM C ' CA ' ASN A 61 ? 22.726 12.016 13.369 1.00 10.03 ? A 61 ATOM C ' C ' ASN A 61 ? 23.750 11.399 14.270 1.00 12.84 ? A 61 ATOM O ' O ' ASN A 61 ? 23.795 11.854 15.441 1.00 13.27 ? A 61 ATOM C ' CB ' ASN A 61 ? 21.446 12.534 14.116 1.00 6.62 ? A 61 ATOM C ' CG ' ASN A 61 ? 20.669 11.348 14.678 1.00 7.82 ? A 61 ATOM O ' OD1' ASN A 61 ? 20.669 10.257 14.168 1.00 9.40 ? A 61 ATOM N ' ND2' ASN A 61 ? 20.017 11.624 15.806 1.00 7.16 ? A 61 ATOM N ' N ' ASN A 62 A 24.676 10.595 13.796 0.50 15.36 1 A 62 ATOM N ' N ' ASN A 62 B 24.535 10.425 13.864 0.50 14.11 1 A 62 ATOM C ' CA ' ASN A 62 A 25.733 10.036 14.703 0.50 18.44 1 A 62 ATOM C ' CA ' ASN A 62 B 25.557 9.879 14.817 0.50 15.70 1 A 62 ATOM C ' C ' ASN A 62 A 26.547 11.216 15.253 0.50 18.79 1 A 62 ATOM C ' C ' ASN A 62 B 26.679 10.945 14.767 0.50 15.44 1 A 62 ATOM O ' O ' ASN A 62 A 26.704 12.146 14.420 0.50 17.72 1 A 62 ATOM O ' O ' ASN A 62 B 27.262 10.893 13.654 0.50 14.67 1 A 62 ATOM C ' CB ' ASN A 62 A 26.557 8.971 14.016 0.50 23.66 1 A 62 ATOM C ' CB ' ASN A 62 B 26.048 8.490 14.464 0.50 18.79 1 A 62 ATOM C ' CG ' ASN A 62 A 26.891 9.209 12.566 0.50 26.34 1 A 62 ATOM C ' CG ' ASN A 62 B 27.097 7.981 15.450 0.50 18.06 1 A 62 ATOM O ' OD1' ASN A 62 A 26.697 8.311 11.723 0.50 27.92 1 A 62 ATOM O ' OD1' ASN A 62 B 26.774 7.332 16.449 0.50 21.12 1 A 62 ATOM N ' ND2' ASN A 62 A 27.399 10.393 12.247 0.50 26.11 1 A 62 ATOM N ' ND2' ASN A 62 B 28.357 8.298 15.165 0.50 18.10 1 A 62 ATOM O ' OXT' ASN A 62 A 26.944 11.211 16.432 0.50 17.62 1 A 62 ATOM O ' OXT' ASN A 62 B 26.811 11.723 15.720 0.50 16.44 1 A 62 HETATM S ' S ' SO4 ? 1 ? 13.711 8.933 24.513 0.50 32.59 ? SO4 1 HETATM O ' O1 ' SO4 ? 1 ? 13.865 8.756 23.026 0.50 32.50 ? SO4 1 HETATM O ' O2 ' SO4 ? 1 ? 12.326 9.426 24.800 0.50 31.45 ? SO4 1 HETATM O ' O3 ' SO4 ? 1 ? 14.742 9.918 24.980 0.50 31.41 ? SO4 1 HETATM O ' O4 ' SO4 ? 1 ? 13.902 7.609 25.193 0.50 32.20 ? SO4 1 HETATM O ' O ' HOH ? 63 ? 20.364 11.540 23.509 1.00 12.89 ? HOH 63 HETATM O ' O ' HOH ? 64 ? 20.056 15.028 26.974 0.50 12.14 ? HOH 64 HETATM O ' O ' HOH ? 65 ? 9.124 12.019 16.071 0.50 9.63 ? HOH 65 HETATM O ' O ' HOH ? 66 ? 17.450 1.139 20.344 0.95 19.71 ? HOH 66 HETATM O ' O ' HOH ? 67 ? 9.001 8.885 10.709 0.50 16.16 ? HOH 67 HETATM O ' O ' HOH ? 68 ? 22.277 7.065 25.605 1.00 25.70 ? HOH 68 HETATM O ' O ' HOH ? 69 ? 24.333 14.388 30.787 0.50 22.99 ? HOH 69 HETATM O ' O ' HOH ? 70 ? 32.505 21.721 30.569 1.00 22.54 ? HOH 70 HETATM O ' O ' HOH ? 71 ? 11.416 3.702 18.931 0.78 16.22 ? HOH 71 HETATM O ' O ' HOH ? 72 ? 23.012 20.611 30.976 0.68 12.70 ? HOH 72 HETATM O ' O ' HOH ? 73 ? 16.816 8.448 25.702 0.50 18.44 ? HOH 73 HETATM O ' O ' HOH ? 74 ? 8.503 8.431 18.368 0.97 35.52 ? HOH 74 HETATM O ' O ' HOH ? 76 ? 27.525 0.972 20.029 0.70 15.31 ? HOH 76 HETATM O ' O ' HOH ? 77 ? 15.719 19.230 9.207 0.82 22.14 ? HOH 77 HETATM O ' O ' HOH ? 78 ? 14.182 2.278 16.457 0.50 13.17 ? HOH 78 HETATM O ' O ' HOH ? 79 ? 29.874 9.216 26.567 0.50 10.57 ? HOH 79 HETATM O ' O ' HOH ? 80 ? 12.272 4.684 8.990 0.77 23.10 ? HOH 80 HETATM O ' O ' HOH ? 81 ? 30.426 14.342 24.736 1.00 32.38 ? HOH 81 HETATM O ' O ' HOH ? 83 ? 21.245 22.061 10.701 1.00 21.38 ? HOH 83 HETATM O ' O ' HOH ? 84 ? 22.001 8.513 28.222 0.61 18.31 ? HOH 84 HETATM O ' O ' HOH ? 85 ? 15.863 11.847 21.962 0.50 17.43 ? HOH 85 HETATM O ' O ' HOH ? 86 ? 29.911 22.303 23.817 0.76 23.74 ? HOH 86 HETATM O ' O ' HOH ? 87 ? 18.479 19.091 7.573 0.88 26.85 ? HOH 87 HETATM O ' O ' HOH ? 88 ? 16.214 3.684 22.102 0.50 23.63 ? HOH 88 HETATM O ' O ' HOH ? 89 ? 8.627 14.802 15.542 1.00 30.95 ? HOH 89 HETATM O ' O ' HOH ? 90 ? 28.785 4.917 20.303 0.52 16.69 ? HOH 90 HETATM O ' O ' HOH ? 91 ? 22.895 4.660 25.293 0.40 25.66 ? HOH 91 HETATM O ' O ' HOH ? 93 ? 27.358 10.964 8.149 0.50 35.62 ? HOH 93 HETATM O ' O ' HOH ? 94 ? 28.155 7.413 18.548 0.73 24.71 ? HOH 94 HETATM O ' O ' HOH ? 95 ? 30.275 3.134 23.567 0.70 22.55 ? HOH 95 HETATM O ' O ' HOH ? 96 ? 31.827 14.865 35.170 1.00 28.11 ? HOH 96 HETATM O ' O ' HOH ? 97 ? 13.727 12.121 20.029 0.73 17.70 ? HOH 97 HETATM O ' O ' HOH ? 98 ? 27.578 24.771 22.521 0.60 23.25 ? HOH 98 HETATM O ' O ' HOH ? 99 ? 15.772 13.578 2.605 0.50 23.92 ? HOH 99 HETATM O ' O ' HOH ? 101 ? 32.701 24.632 30.415 0.64 31.42 ? HOH 101 HETATM O ' O ' HOH ? 102 ? 30.898 12.177 22.856 0.44 21.15 ? HOH 102 HETATM O ' O ' HOH ? 104 ? 10.726 18.324 13.721 0.50 15.79 ? HOH 104 HETATM O ' O ' HOH ? 105 ? 19.585 6.098 24.909 0.50 21.97 ? HOH 105 HETATM O ' O ' HOH ? 106 ? 12.841 17.258 18.135 0.50 19.84 ? HOH 106 HETATM O ' O ' HOH ? 107 ? 33.763 20.365 32.530 0.50 29.75 ? HOH 107 HETATM O ' O ' HOH ? 109 ? 27.422 25.066 25.473 0.52 21.60 ? HOH 109 HETATM O ' O ' HOH ? 110 ? 33.618 22.329 35.782 1.00 33.38 ? HOH 110 HETATM O ' O ' HOH ? 111 ? 17.866 18.515 26.493 0.45 22.83 ? HOH 111 HETATM O ' O ' HOH ? 112 ? 32.765 21.118 27.595 0.37 17.19 ? HOH 112 HETATM O ' O ' HOH ? 113 ? 13.221 23.557 12.425 0.60 33.58 ? HOH 113 HETATM O ' O ' HOH ? 114 ? 18.899 23.421 9.696 0.50 37.39 ? HOH 114 HETATM O ' O ' HOH ? 116 ? 13.853 14.783 21.719 0.80 30.68 ? HOH 116 HETATM O ' O ' HOH ? 117 ? 10.152 0.768 16.688 0.56 29.08 ? HOH 117 HETATM O ' O ' HOH ? 118 ? 22.858 28.487 19.359 0.91 25.84 ? HOH 118 HETATM O ' O ' HOH ? 119 ? 16.008 24.549 14.050 0.54 20.51 ? HOH 119 HETATM O ' O ' HOH ? 120 ? 11.154 17.848 10.439 0.40 14.42 ? HOH 120 HETATM O ' O ' HOH ? 121 ? 21.042 12.989 26.190 0.50 19.74 ? HOH 121 HETATM O ' O ' HOH ? 122 ? 19.731 27.833 26.341 1.00 44.46 ? HOH 122 HETATM O ' O ' HOH ? 124 ? 15.574 30.068 19.914 0.60 24.02 ? HOH 124 HETATM O ' O ' HOH ? 125 ? 9.403 11.468 17.958 0.50 29.92 ? HOH 125 HETATM O ' O ' HOH ? 128 ? 15.751 27.226 14.938 0.40 25.68 ? HOH 128 HETATM O ' O ' HOH ? 129 ? 9.365 6.312 11.505 0.50 17.33 ? HOH 129 HETATM O ' O ' HOH ? 130 ? 17.556 0.116 15.070 0.67 27.50 ? HOH 130 HETATM O ' O ' HOH ? 131 ? 13.526 2.182 19.511 0.50 22.68 ? HOH 131 HETATM O ' O ' HOH ? 133 ? 11.946 12.193 23.218 0.38 23.03 ? HOH 133 HETATM O ' O ' HOH ? 134 ? 13.022 19.419 3.614 0.40 23.66 ? HOH 134 HETATM O ' O ' HOH ? 137 ? 18.225 23.341 20.456 1.00 33.34 ? HOH 137 HETATM O ' O ' HOH ? 138 ? 20.138 25.118 19.692 0.85 38.07 ? HOH 138 HETATM O ' O ' HOH ? 140 ? 14.717 24.027 21.105 0.60 36.81 ? HOH 140 HETATM O ' O ' HOH ? 141 ? 20.584 22.109 27.494 0.50 19.57 ? HOH 141 HETATM O ' O ' HOH ? 142 ? 33.941 18.841 35.203 0.50 32.42 ? HOH 142 HETATM O ' O ' HOH ? 143 ? 31.032 7.049 26.552 0.50 20.76 ? HOH 143 HETATM O ' O ' HOH ? 145 ? 30.617 16.097 37.655 0.58 33.58 ? HOH 145 HETATM O ' O ' HOH ? 146 ? 29.659 9.141 15.543 0.50 33.11 ? HOH 146 HETATM O ' O ' HOH ? 148 ? 9.834 13.829 18.993 0.50 35.12 ? HOH 148 HETATM O ' O ' HOH ? 150 ? 19.262 25.114 27.404 0.40 24.08 ? HOH 150 HETATM O ' O ' HOH ? 151 ? 25.558 26.792 26.769 0.43 27.86 ? HOH 151 HETATM O ' O ' HOH ? 152 ? 31.143 18.427 16.728 0.58 33.31 ? HOH 152 HETATM O ' O ' HOH ? 153 ? 10.335 9.069 7.310 0.51 24.56 ? HOH 153 HETATM O ' O ' HOH ? 154 ? 9.171 16.536 18.150 0.70 25.34 ? HOH 154 HETATM O ' O ' HOH ? 157 ? 31.747 25.296 25.517 0.47 25.54 ? HOH 157 HETATM O ' O ' HOH ? 158 ? 29.891 11.448 19.691 0.38 24.04 ? HOH 158 HETATM O ' O ' HOH ? 165 ? 18.310 3.200 26.092 0.64 35.07 ? HOH 165 HETATM O ' O ' HOH ? 166 ? 28.087 13.925 14.338 0.50 15.26 ? HOH 166 HETATM O ' O ' HOH ? 168 ? 29.260 13.527 15.380 0.50 26.52 ? HOH 168 HETATM O ' O ' HOH ? 170 ? 29.987 1.924 20.321 0.50 38.02 ? HOH 170 HETATM O ' O ' HOH ? 172 ? 25.186 8.776 11.403 0.40 21.58 ? HOH 172 HETATM O ' O ' HOH ? 174 ? 14.727 9.830 22.064 0.50 29.63 ? HOH 174 HETATM O ' O ' HOH ? 175 ? 11.274 18.389 17.558 0.50 30.31 ? HOH 175 HETATM O ' O ' HOH ? 176 ? 15.343 16.934 2.996 0.50 23.26 ? HOH 176 HETATM O ' O ' HOH ? 267 ? 8.645 7.837 11.253 0.50 14.66 ? HOH 267 HETATM O ' O ' HOH ? 273 ? 17.399 9.878 24.511 0.50 23.62 ? HOH 273 HETATM O ' O ' HOH ? 274 ? 9.160 5.839 18.687 0.72 39.16 ? HOH 274 HETATM O ' O ' HOH ? 276 ? 28.231 1.705 19.176 0.30 20.08 ? HOH 276 HETATM O ' O ' HOH ? 278 ? 14.241 1.403 17.528 0.50 28.26 ? HOH 278 HETATM O ' O ' HOH ? 279 ? 28.640 9.886 27.757 0.50 17.01 ? HOH 279 HETATM O ' O ' HOH ? 284 ? 22.002 5.145 28.281 0.64 32.60 ? HOH 284 HETATM O ' O ' HOH ? 285 ? 17.288 12.303 23.631 0.50 27.21 ? HOH 285 HETATM O ' O ' HOH ? 288 ? 14.394 4.414 21.700 0.50 32.73 ? HOH 288 HETATM O ' O ' HOH ? 291 ? 23.226 3.070 25.252 0.60 18.91 ? HOH 291 HETATM O ' O ' HOH ? 293 ? 26.531 10.712 10.036 0.50 40.69 ? HOH 293 HETATM O ' O ' HOH ? 295 ? 30.748 3.665 21.750 0.30 26.48 ? HOH 295 HETATM O ' O ' HOH ? 296 ? 33.027 16.525 36.850 0.51 28.56 ? HOH 296 HETATM O ' O ' HOH ? 298 ? 29.383 24.820 23.036 0.40 30.81 ? HOH 298 HETATM O ' O ' HOH ? 299 ? 14.109 12.796 3.309 0.50 24.98 ? HOH 299 HETATM O ' O ' HOH ? 304 ? 10.514 18.610 15.200 0.50 18.40 ? HOH 304 HETATM O ' O ' HOH ? 305 ? 18.488 7.707 25.482 0.50 27.09 ? HOH 305 HETATM O ' O ' HOH ? 307 ? 33.881 18.554 33.131 0.50 22.41 ? HOH 307 HETATM O ' O ' HOH ? 309 ? 28.165 26.244 27.529 0.40 31.00 ? HOH 309 HETATM O ' O ' HOH ? 314 ? 17.469 22.054 9.470 0.50 26.95 ? HOH 314 HETATM O ' O ' HOH ? 315 ? 32.026 25.012 21.129 0.40 15.11 ? HOH 315 HETATM O ' O ' HOH ? 320 ? 11.623 19.772 10.941 0.50 27.73 ? HOH 320 HETATM O ' O ' HOH ? 325 ? 9.797 12.260 19.800 0.50 29.61 ? HOH 325 HETATM O ' O ' HOH ? 326 ? 9.646 1.986 11.441 0.50 23.96 ? HOH 326 HETATM O ' O ' HOH ? 346 ? 29.531 11.678 16.525 0.40 33.34 ? HOH 346 HETATM O ' O ' HOH ? 348 ? 11.838 14.042 19.550 0.50 28.80 ? HOH 348