USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) HEADER METAL BINDING PROTEIN 04-JUL-01 1JJD TITLE NMR STRUCTURE OF THE CYANOBACTERIAL METALLOTHIONEIN SMTA COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: SMTA; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SYNECHOCOCCUS ELONGATUS; SOURCE 3 ORGANISM_TAXID: 1140; SOURCE 4 STRAIN: PCC 7942; SOURCE 5 GENE: SMTA; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: PET29A KEYWDS ZINC FINGER, ZINC CLUSTER, METALLOTHIONEIN, METAL BINDING PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR P.J.SADLER,N.J.ROBINSON REVDAT 3 13-JUL-11 1JJD 1 VERSN REVDAT 2 24-FEB-09 1JJD 1 VERSN REVDAT 1 22-AUG-01 1JJD 0 JRNL AUTH C.A.BLINDAUER,M.D.HARRISON,J.A.PARKINSON,A.K.ROBINSON, JRNL AUTH 2 J.S.CAVET,N.J.ROBINSON,P.J.SADLER JRNL TITL A METALLOTHIONEIN CONTAINING A ZINC FINGER WITHIN A JRNL TITL 2 FOUR-METAL CLUSTER PROTECTS A BACTERIUM FROM ZINC TOXICITY. JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 9593 2001 JRNL REFN ISSN 0027-8424 JRNL PMID 11493688 JRNL DOI 10.1073/PNAS.171120098 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SYBYL 6.3 REMARK 3 AUTHORS : TRIPOS, INC. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE STRUCTURE IS BASED ON A TOTAL OF 380 RESTRAINTS, REMARK 3 291 ARE NOE-DERIVED DISTANCE RESTRAINTS, 37 ARE DIHEDRAL ANGLE REMARK 3 RESTRAINTS, REMARK 3 AND 52 ARE ZINC-LIGAND DISTANCE RESTRAINTS. REMARK 4 REMARK 4 1JJD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUL-01. REMARK 100 THE RCSB ID CODE IS RCSB013840. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308; 308; 308 REMARK 210 PH : 7.0; 7.0; 7.0 REMARK 210 IONIC STRENGTH : 50MM NACL; 50MM NACL; 50MM NACL REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 3MM ZN4SMTA; 50 MM [D-11]TRIS/ REMARK 210 HCL BUFFER; 50MM NACL;; 0.4MM 15N REMARK 210 LABELLED ZN-SMTA; 50 MM [D-11] REMARK 210 TRIS/HCL BUFFER; 50MM NACL;; 3MM REMARK 210 CD4SMTA; 50 MM [D-11]TRIS/HCL REMARK 210 BUFFER; 50MM NACL; REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; HNHA; 2D [1H,111CD] REMARK 210 HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ; 360 MHZ REMARK 210 SPECTROMETER MODEL : UNITY; DMX REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1C, XWINNMR 2.1, SYBYL REMARK 210 6.3, DIANA 2.2.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY, TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 500 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : DIANA TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE AVERAGE STRUCTURE WAS CALCULATED FROM THE BEST 20 REMARK 210 CONFORMERS. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 THR A 2 REMARK 465 SER A 3 REMARK 465 THR A 4 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS A 40 CE1 HIS A 40 NE2 -0.067 REMARK 500 HIS A 49 CE1 HIS A 49 NE2 -0.067 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 26 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES REMARK 500 CYS A 47 CB - CA - C ANGL. DEV. = 7.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ASN A 27 59.09 -146.75 REMARK 500 CYS A 32 -70.44 -61.35 REMARK 500 SER A 44 -87.03 -75.73 REMARK 500 ASN A 53 48.24 -91.10 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 LYS A 45 GLY A 46 124.67 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 TYR A 30 0.07 SIDE CHAIN REMARK 500 TYR A 31 0.10 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 101 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 9 SG REMARK 620 2 CYS A 14 SG 111.5 REMARK 620 3 CYS A 32 SG 115.3 105.4 REMARK 620 4 CYS A 36 SG 111.9 119.6 91.6 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 102 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 11 SG REMARK 620 2 CYS A 36 SG 114.1 REMARK 620 3 HIS A 40 NE2 109.0 109.5 REMARK 620 4 CYS A 54 SG 123.2 105.6 93.1 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 103 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 16 SG REMARK 620 2 CYS A 32 SG 126.0 REMARK 620 3 CYS A 47 SG 102.2 103.9 REMARK 620 4 HIS A 49 NE2 108.8 114.1 96.3 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 104 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 14 SG REMARK 620 2 CYS A 47 SG 109.5 REMARK 620 3 CYS A 52 SG 105.3 105.6 REMARK 620 4 CYS A 54 SG 116.3 115.6 103.2 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 101 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 102 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 103 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 104 DBREF 1JJD A 2 56 UNP P30331 MT_SYNP7 1 55 SEQRES 1 A 55 THR SER THR THR LEU VAL LYS CYS ALA CYS GLU PRO CYS SEQRES 2 A 55 LEU CYS ASN VAL ASP PRO SER LYS ALA ILE ASP ARG ASN SEQRES 3 A 55 GLY LEU TYR TYR CYS SER GLU ALA CYS ALA ASP GLY HIS SEQRES 4 A 55 THR GLY GLY SER LYS GLY CYS GLY HIS THR GLY CYS ASN SEQRES 5 A 55 CYS HIS GLY HET ZN A 101 1 HET ZN A 102 1 HET ZN A 103 1 HET ZN A 104 1 HETNAM ZN ZINC ION FORMUL 2 ZN 4(ZN 2+) HELIX 1 1 SER A 33 GLY A 39 1 7 SHEET 1 A 2 ILE A 24 ASP A 25 0 SHEET 2 A 2 TYR A 30 TYR A 31 -1 O TYR A 31 N ILE A 24 LINK SG CYS A 9 ZN ZN A 101 1555 1555 2.38 LINK SG CYS A 14 ZN ZN A 101 1555 1555 2.38 LINK SG CYS A 32 ZN ZN A 101 1555 1555 2.37 LINK SG CYS A 36 ZN ZN A 101 1555 1555 2.38 LINK SG CYS A 11 ZN ZN A 102 1555 1555 2.39 LINK SG CYS A 36 ZN ZN A 102 1555 1555 2.36 LINK NE2 HIS A 40 ZN ZN A 102 1555 1555 1.94 LINK SG CYS A 54 ZN ZN A 102 1555 1555 2.38 LINK SG CYS A 16 ZN ZN A 103 1555 1555 2.36 LINK SG CYS A 32 ZN ZN A 103 1555 1555 2.37 LINK SG CYS A 47 ZN ZN A 103 1555 1555 2.35 LINK NE2 HIS A 49 ZN ZN A 103 1555 1555 1.91 LINK SG CYS A 14 ZN ZN A 104 1555 1555 2.37 LINK SG CYS A 47 ZN ZN A 104 1555 1555 2.38 LINK SG CYS A 52 ZN ZN A 104 1555 1555 2.37 LINK SG CYS A 54 ZN ZN A 104 1555 1555 2.38 SITE *** AC1 6 CYS A 9 CYS A 14 CYS A 32 CYS A 36 SITE *** AC1 6 ZN A 103 ZN A 104 SITE *** AC2 4 CYS A 11 CYS A 36 HIS A 40 CYS A 54 SITE *** AC3 7 CYS A 14 CYS A 16 CYS A 32 CYS A 47 SITE *** AC3 7 HIS A 49 ZN A 101 ZN A 104 SITE *** AC4 6 CYS A 14 CYS A 47 CYS A 52 CYS A 54 SITE *** AC4 6 ZN A 101 ZN A 103 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 40 HIS HE2 : A 40 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD NoAdj-H: A 49 HIS HE2 : A 49 HIS NE2 : A 103 ZNZN :(H bumps) USER MOD Single : A 5 THR OG1 : rot -24:sc= 0.0884 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.279 K(o=-0.28,f=-4.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0534 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0735 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.168) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 55 HIS :FLIP no HD1:sc= -0.88 F(o=-1.8!,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 5 10.438 13.106 2.860 1.00 0.00 N ATOM 2 CA THR A 5 9.102 13.034 3.432 1.00 0.00 C ATOM 3 C THR A 5 8.470 11.753 2.943 1.00 0.00 C ATOM 4 O THR A 5 8.695 11.417 1.791 1.00 0.00 O ATOM 5 CB THR A 5 8.219 14.237 2.987 1.00 0.00 C ATOM 6 OG1 THR A 5 7.704 14.037 1.660 1.00 0.00 O ATOM 7 CG2 THR A 5 8.981 15.587 3.060 1.00 0.00 C ATOM 0 HA THR A 5 9.175 13.063 4.519 1.00 0.00 H new ATOM 0 HB THR A 5 7.387 14.287 3.689 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.287 13.418 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.322 16.394 2.740 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.304 15.767 4.085 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.852 15.549 2.406 1.00 0.00 H new ATOM 15 N LEU A 6 7.688 11.022 3.773 1.00 0.00 N ATOM 16 CA LEU A 6 7.028 9.808 3.287 1.00 0.00 C ATOM 17 C LEU A 6 5.670 10.173 2.742 1.00 0.00 C ATOM 18 O LEU A 6 5.130 11.183 3.164 1.00 0.00 O ATOM 19 CB LEU A 6 6.842 8.758 4.410 1.00 0.00 C ATOM 20 CG LEU A 6 8.203 8.191 4.913 1.00 0.00 C ATOM 21 CD1 LEU A 6 8.118 7.790 6.411 1.00 0.00 C ATOM 22 CD2 LEU A 6 8.645 6.972 4.055 1.00 0.00 C ATOM 0 H LEU A 6 7.508 11.250 4.751 1.00 0.00 H new ATOM 0 HA LEU A 6 7.661 9.372 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.308 9.212 5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.223 7.940 4.042 1.00 0.00 H new ATOM 0 HG LEU A 6 8.950 8.978 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.081 7.397 6.738 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.862 8.665 7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.352 7.026 6.540 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.598 6.593 4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.892 6.187 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.756 7.280 3.015 1.00 0.00 H new ATOM 34 N VAL A 7 5.129 9.360 1.803 1.00 0.00 N ATOM 35 CA VAL A 7 3.785 9.571 1.263 1.00 0.00 C ATOM 36 C VAL A 7 2.903 8.412 1.684 1.00 0.00 C ATOM 37 O VAL A 7 3.430 7.354 1.986 1.00 0.00 O ATOM 38 CB VAL A 7 3.806 9.897 -0.266 1.00 0.00 C ATOM 39 CG1 VAL A 7 5.253 9.965 -0.814 1.00 0.00 C ATOM 40 CG2 VAL A 7 3.023 8.874 -1.125 1.00 0.00 C ATOM 0 H VAL A 7 5.613 8.553 1.410 1.00 0.00 H new ATOM 0 HA VAL A 7 3.336 10.469 1.688 1.00 0.00 H new ATOM 0 HB VAL A 7 3.318 10.868 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.228 10.193 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.805 10.744 -0.288 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.746 9.005 -0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.079 9.162 -2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.458 7.883 -0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.980 8.857 -0.809 1.00 0.00 H new ATOM 50 N LYS A 8 1.565 8.595 1.718 1.00 0.00 N ATOM 51 CA LYS A 8 0.654 7.487 2.037 1.00 0.00 C ATOM 52 C LYS A 8 0.766 6.349 1.045 1.00 0.00 C ATOM 53 O LYS A 8 1.515 6.440 0.086 1.00 0.00 O ATOM 54 CB LYS A 8 -0.822 7.999 2.193 1.00 0.00 C ATOM 55 CG LYS A 8 -1.201 8.219 3.689 1.00 0.00 C ATOM 56 CD LYS A 8 -2.203 9.381 3.932 1.00 0.00 C ATOM 57 CE LYS A 8 -3.622 9.146 3.351 1.00 0.00 C ATOM 58 NZ LYS A 8 -4.468 10.344 3.565 1.00 0.00 N ATOM 0 H LYS A 8 1.103 9.485 1.531 1.00 0.00 H new ATOM 0 HA LYS A 8 0.961 7.078 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.943 8.934 1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.506 7.278 1.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.630 7.297 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.291 8.415 4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.288 9.551 5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.794 10.293 3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.555 8.925 2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.079 8.279 3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.416 10.174 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.545 10.537 4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.037 11.163 3.090 1.00 0.00 H new ATOM 72 N CYS A 9 -0.019 5.271 1.273 1.00 0.00 N ATOM 73 CA CYS A 9 -0.122 4.170 0.317 1.00 0.00 C ATOM 74 C CYS A 9 -1.454 4.369 -0.370 1.00 0.00 C ATOM 75 O CYS A 9 -2.269 5.133 0.122 1.00 0.00 O ATOM 76 CB CYS A 9 -0.091 2.808 1.082 1.00 0.00 C ATOM 77 SG CYS A 9 -0.602 1.407 0.030 1.00 0.00 S ATOM 0 H CYS A 9 -0.585 5.150 2.113 1.00 0.00 H new ATOM 0 HA CYS A 9 0.700 4.156 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.916 2.628 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.749 2.866 1.949 1.00 0.00 H new ATOM 82 N ALA A 10 -1.721 3.681 -1.502 1.00 0.00 N ATOM 83 CA ALA A 10 -2.975 3.902 -2.228 1.00 0.00 C ATOM 84 C ALA A 10 -4.184 3.230 -1.616 1.00 0.00 C ATOM 85 O ALA A 10 -5.245 3.310 -2.216 1.00 0.00 O ATOM 86 CB ALA A 10 -2.819 3.174 -3.587 1.00 0.00 C ATOM 0 H ALA A 10 -1.099 2.988 -1.918 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.134 4.980 -2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.727 3.304 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.972 3.594 -4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.648 2.112 -3.413 1.00 0.00 H new ATOM 92 N CYS A 11 -4.072 2.591 -0.433 1.00 0.00 N ATOM 93 CA CYS A 11 -5.237 1.974 0.199 1.00 0.00 C ATOM 94 C CYS A 11 -5.671 2.986 1.242 1.00 0.00 C ATOM 95 O CYS A 11 -4.836 3.352 2.054 1.00 0.00 O ATOM 96 CB CYS A 11 -4.842 0.624 0.866 1.00 0.00 C ATOM 97 SG CYS A 11 -5.266 -0.907 -0.014 1.00 0.00 S ATOM 0 H CYS A 11 -3.201 2.494 0.089 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.031 1.743 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.764 0.632 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.310 0.586 1.850 1.00 0.00 H new ATOM 102 N GLU A 12 -6.943 3.459 1.255 1.00 0.00 N ATOM 103 CA GLU A 12 -7.374 4.411 2.279 1.00 0.00 C ATOM 104 C GLU A 12 -7.096 3.832 3.649 1.00 0.00 C ATOM 105 O GLU A 12 -6.378 4.489 4.387 1.00 0.00 O ATOM 106 CB GLU A 12 -8.865 4.872 2.177 1.00 0.00 C ATOM 107 CG GLU A 12 -9.014 6.303 1.589 1.00 0.00 C ATOM 108 CD GLU A 12 -10.462 6.711 1.459 1.00 0.00 C ATOM 109 OE1 GLU A 12 -11.275 5.889 0.955 1.00 0.00 O ATOM 110 OE2 GLU A 12 -10.804 7.859 1.856 1.00 0.00 O ATOM 0 H GLU A 12 -7.663 3.198 0.581 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.792 5.316 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.416 4.169 1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.318 4.842 3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.493 7.015 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.536 6.345 0.610 1.00 0.00 H new ATOM 117 N PRO A 13 -7.602 2.640 4.061 1.00 0.00 N ATOM 118 CA PRO A 13 -7.320 2.184 5.413 1.00 0.00 C ATOM 119 C PRO A 13 -5.890 1.738 5.644 1.00 0.00 C ATOM 120 O PRO A 13 -5.615 1.321 6.758 1.00 0.00 O ATOM 121 CB PRO A 13 -8.360 1.040 5.557 1.00 0.00 C ATOM 122 CG PRO A 13 -8.569 0.538 4.112 1.00 0.00 C ATOM 123 CD PRO A 13 -8.486 1.816 3.245 1.00 0.00 C ATOM 0 HA PRO A 13 -7.407 2.970 6.163 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.991 0.245 6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.292 1.401 5.993 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.804 -0.185 3.828 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.534 0.043 3.999 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.072 1.619 2.256 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.462 2.279 3.096 1.00 0.00 H new ATOM 131 N CYS A 14 -4.963 1.816 4.656 1.00 0.00 N ATOM 132 CA CYS A 14 -3.575 1.426 4.904 1.00 0.00 C ATOM 133 C CYS A 14 -2.894 2.504 5.714 1.00 0.00 C ATOM 134 O CYS A 14 -2.905 3.646 5.284 1.00 0.00 O ATOM 135 CB CYS A 14 -2.874 1.012 3.579 1.00 0.00 C ATOM 136 SG CYS A 14 -1.251 0.215 3.721 1.00 0.00 S ATOM 0 H CYS A 14 -5.156 2.138 3.708 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.515 0.526 5.516 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.538 0.335 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.761 1.904 2.963 1.00 0.00 H new ATOM 141 N LEU A 15 -2.322 2.150 6.895 1.00 0.00 N ATOM 142 CA LEU A 15 -1.650 3.123 7.747 1.00 0.00 C ATOM 143 C LEU A 15 -0.181 3.192 7.375 1.00 0.00 C ATOM 144 O LEU A 15 0.575 3.802 8.115 1.00 0.00 O ATOM 145 CB LEU A 15 -1.815 2.722 9.248 1.00 0.00 C ATOM 146 CG LEU A 15 -3.298 2.454 9.685 1.00 0.00 C ATOM 147 CD1 LEU A 15 -3.632 0.937 9.828 1.00 0.00 C ATOM 148 CD2 LEU A 15 -3.619 3.148 11.040 1.00 0.00 C ATOM 0 H LEU A 15 -2.321 1.199 7.263 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.099 4.105 7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.224 1.826 9.440 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.402 3.515 9.871 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.911 2.870 8.885 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.672 0.821 10.132 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.476 0.438 8.871 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.982 0.491 10.580 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.653 2.944 11.317 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.954 2.763 11.813 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.475 4.224 10.941 1.00 0.00 H new ATOM 160 N CYS A 16 0.263 2.553 6.264 1.00 0.00 N ATOM 161 CA CYS A 16 1.691 2.461 5.974 1.00 0.00 C ATOM 162 C CYS A 16 2.162 3.747 5.355 1.00 0.00 C ATOM 163 O CYS A 16 1.389 4.363 4.639 1.00 0.00 O ATOM 164 CB CYS A 16 2.028 1.287 5.018 1.00 0.00 C ATOM 165 SG CYS A 16 1.202 -0.148 5.744 1.00 0.00 S ATOM 0 H CYS A 16 -0.343 2.107 5.575 1.00 0.00 H new ATOM 0 HA CYS A 16 2.201 2.277 6.920 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.667 1.483 4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.104 1.130 4.947 1.00 0.00 H new ATOM 170 N ASN A 17 3.422 4.149 5.631 1.00 0.00 N ATOM 171 CA ASN A 17 3.976 5.361 5.038 1.00 0.00 C ATOM 172 C ASN A 17 5.082 4.912 4.110 1.00 0.00 C ATOM 173 O ASN A 17 6.106 4.505 4.634 1.00 0.00 O ATOM 174 CB ASN A 17 4.466 6.248 6.211 1.00 0.00 C ATOM 175 CG ASN A 17 3.344 6.649 7.139 1.00 0.00 C ATOM 176 OD1 ASN A 17 2.200 6.285 6.913 1.00 0.00 O ATOM 177 ND2 ASN A 17 3.657 7.416 8.205 1.00 0.00 N ATOM 0 H ASN A 17 4.058 3.652 6.254 1.00 0.00 H new ATOM 0 HA ASN A 17 3.268 5.950 4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.226 5.710 6.777 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.941 7.144 5.811 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.927 7.710 8.853 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.624 7.701 8.362 1.00 0.00 H new ATOM 184 N VAL A 18 4.895 4.941 2.765 1.00 0.00 N ATOM 185 CA VAL A 18 5.936 4.486 1.838 1.00 0.00 C ATOM 186 C VAL A 18 6.484 5.627 1.017 1.00 0.00 C ATOM 187 O VAL A 18 5.959 6.722 1.137 1.00 0.00 O ATOM 188 CB VAL A 18 5.409 3.307 0.973 1.00 0.00 C ATOM 189 CG1 VAL A 18 4.776 2.249 1.910 1.00 0.00 C ATOM 190 CG2 VAL A 18 4.399 3.745 -0.127 1.00 0.00 C ATOM 0 H VAL A 18 4.042 5.272 2.314 1.00 0.00 H new ATOM 0 HA VAL A 18 6.780 4.107 2.414 1.00 0.00 H new ATOM 0 HB VAL A 18 6.258 2.885 0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.401 1.415 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.528 1.887 2.611 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.952 2.699 2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.074 2.871 -0.691 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.535 4.218 0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.880 4.454 -0.801 1.00 0.00 H new ATOM 200 N ASP A 19 7.529 5.380 0.188 1.00 0.00 N ATOM 201 CA ASP A 19 8.127 6.432 -0.638 1.00 0.00 C ATOM 202 C ASP A 19 7.824 6.099 -2.087 1.00 0.00 C ATOM 203 O ASP A 19 7.628 4.921 -2.337 1.00 0.00 O ATOM 204 CB ASP A 19 9.656 6.468 -0.337 1.00 0.00 C ATOM 205 CG ASP A 19 10.204 7.864 -0.177 1.00 0.00 C ATOM 206 OD1 ASP A 19 9.679 8.610 0.695 1.00 0.00 O ATOM 207 OD2 ASP A 19 11.163 8.226 -0.911 1.00 0.00 O ATOM 0 H ASP A 19 7.965 4.464 0.082 1.00 0.00 H new ATOM 0 HA ASP A 19 7.723 7.422 -0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.853 5.902 0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.189 5.967 -1.145 1.00 0.00 H new ATOM 212 N PRO A 20 7.768 7.027 -3.078 1.00 0.00 N ATOM 213 CA PRO A 20 7.461 6.628 -4.444 1.00 0.00 C ATOM 214 C PRO A 20 8.728 6.254 -5.187 1.00 0.00 C ATOM 215 O PRO A 20 8.618 5.871 -6.341 1.00 0.00 O ATOM 216 CB PRO A 20 6.877 7.975 -4.927 1.00 0.00 C ATOM 217 CG PRO A 20 7.814 9.015 -4.276 1.00 0.00 C ATOM 218 CD PRO A 20 8.064 8.436 -2.862 1.00 0.00 C ATOM 0 HA PRO A 20 6.815 5.760 -4.575 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.884 8.051 -6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.844 8.105 -4.605 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.743 9.125 -4.835 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.351 10.001 -4.231 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.089 8.595 -2.528 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.411 8.884 -2.113 1.00 0.00 H new ATOM 226 N SER A 21 9.924 6.332 -4.549 1.00 0.00 N ATOM 227 CA SER A 21 11.168 5.909 -5.192 1.00 0.00 C ATOM 228 C SER A 21 11.397 4.431 -4.923 1.00 0.00 C ATOM 229 O SER A 21 12.095 3.804 -5.705 1.00 0.00 O ATOM 230 CB SER A 21 12.347 6.700 -4.555 1.00 0.00 C ATOM 231 OG SER A 21 13.588 6.498 -5.247 1.00 0.00 O ATOM 0 H SER A 21 10.040 6.683 -3.598 1.00 0.00 H new ATOM 0 HA SER A 21 11.107 6.092 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.106 7.763 -4.552 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.462 6.397 -3.514 1.00 0.00 H new ATOM 0 HG SER A 21 14.295 7.017 -4.809 1.00 0.00 H new ATOM 237 N LYS A 22 10.813 3.864 -3.836 1.00 0.00 N ATOM 238 CA LYS A 22 11.025 2.463 -3.460 1.00 0.00 C ATOM 239 C LYS A 22 9.766 1.635 -3.645 1.00 0.00 C ATOM 240 O LYS A 22 9.884 0.437 -3.848 1.00 0.00 O ATOM 241 CB LYS A 22 11.304 2.478 -1.932 1.00 0.00 C ATOM 242 CG LYS A 22 12.011 1.216 -1.371 1.00 0.00 C ATOM 243 CD LYS A 22 13.528 1.151 -1.731 1.00 0.00 C ATOM 244 CE LYS A 22 14.374 0.321 -0.706 1.00 0.00 C ATOM 245 NZ LYS A 22 15.387 1.151 -0.014 1.00 0.00 N ATOM 0 H LYS A 22 10.189 4.370 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 22 11.824 2.040 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.916 3.350 -1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.357 2.606 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.900 1.197 -0.287 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.514 0.327 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.640 0.713 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.926 2.165 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.709 -0.128 0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.871 -0.497 -1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.922 0.560 0.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.039 1.559 -0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.912 1.917 0.505 1.00 0.00 H new ATOM 259 N ALA A 23 8.546 2.225 -3.572 1.00 0.00 N ATOM 260 CA ALA A 23 7.326 1.419 -3.538 1.00 0.00 C ATOM 261 C ALA A 23 7.036 0.853 -4.907 1.00 0.00 C ATOM 262 O ALA A 23 7.751 1.168 -5.845 1.00 0.00 O ATOM 263 CB ALA A 23 6.144 2.300 -3.047 1.00 0.00 C ATOM 0 H ALA A 23 8.395 3.233 -3.537 1.00 0.00 H new ATOM 0 HA ALA A 23 7.459 0.585 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.232 1.703 -3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.361 2.676 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.008 3.140 -3.729 1.00 0.00 H new ATOM 269 N ILE A 24 5.978 0.018 -5.027 1.00 0.00 N ATOM 270 CA ILE A 24 5.654 -0.595 -6.311 1.00 0.00 C ATOM 271 C ILE A 24 4.733 0.422 -6.939 1.00 0.00 C ATOM 272 O ILE A 24 3.524 0.267 -6.869 1.00 0.00 O ATOM 273 CB ILE A 24 4.988 -1.989 -6.086 1.00 0.00 C ATOM 274 CG1 ILE A 24 5.950 -2.935 -5.299 1.00 0.00 C ATOM 275 CG2 ILE A 24 4.556 -2.622 -7.441 1.00 0.00 C ATOM 276 CD1 ILE A 24 5.201 -4.073 -4.553 1.00 0.00 C ATOM 0 H ILE A 24 5.353 -0.235 -4.261 1.00 0.00 H new ATOM 0 HA ILE A 24 6.511 -0.807 -6.950 1.00 0.00 H new ATOM 0 HB ILE A 24 4.089 -1.849 -5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.668 -3.373 -5.992 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.519 -2.348 -4.578 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.095 -3.593 -7.259 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.839 -1.967 -7.937 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.431 -2.750 -8.078 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.921 -4.697 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.502 -3.640 -3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.653 -4.681 -5.273 1.00 0.00 H new ATOM 288 N ASP A 25 5.311 1.493 -7.537 1.00 0.00 N ATOM 289 CA ASP A 25 4.483 2.560 -8.094 1.00 0.00 C ATOM 290 C ASP A 25 4.178 2.206 -9.531 1.00 0.00 C ATOM 291 O ASP A 25 5.119 1.962 -10.270 1.00 0.00 O ATOM 292 CB ASP A 25 5.149 3.959 -7.966 1.00 0.00 C ATOM 293 CG ASP A 25 6.517 3.990 -8.602 1.00 0.00 C ATOM 294 OD1 ASP A 25 7.506 3.642 -7.899 1.00 0.00 O ATOM 295 OD2 ASP A 25 6.614 4.358 -9.805 1.00 0.00 O ATOM 0 H ASP A 25 6.317 1.628 -7.638 1.00 0.00 H new ATOM 0 HA ASP A 25 3.557 2.636 -7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.513 4.709 -8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.232 4.227 -6.913 1.00 0.00 H new ATOM 300 N ARG A 26 2.885 2.160 -9.941 1.00 0.00 N ATOM 301 CA ARG A 26 2.549 1.764 -11.309 1.00 0.00 C ATOM 302 C ARG A 26 2.528 2.999 -12.182 1.00 0.00 C ATOM 303 O ARG A 26 3.297 3.067 -13.128 1.00 0.00 O ATOM 304 CB ARG A 26 1.169 1.047 -11.406 1.00 0.00 C ATOM 305 CG ARG A 26 1.134 -0.323 -10.671 1.00 0.00 C ATOM 306 CD ARG A 26 -0.279 -0.985 -10.762 1.00 0.00 C ATOM 307 NE ARG A 26 -0.486 -1.839 -11.937 1.00 0.00 N ATOM 308 CZ ARG A 26 -1.658 -2.331 -12.290 1.00 0.00 C ATOM 309 NH1 ARG A 26 -2.773 -2.087 -11.637 1.00 0.00 N ATOM 310 NH2 ARG A 26 -1.724 -3.113 -13.345 1.00 0.00 N ATOM 0 H ARG A 26 2.084 2.388 -9.352 1.00 0.00 H new ATOM 0 HA ARG A 26 3.307 1.055 -11.643 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.400 1.696 -10.987 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.920 0.894 -12.456 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.878 -0.990 -11.106 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.405 -0.183 -9.625 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.444 -1.581 -9.864 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.033 -0.198 -10.765 1.00 0.00 H new ATOM 0 HE ARG A 26 0.324 -2.066 -12.515 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.760 -1.489 -10.811 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.651 -2.495 -11.957 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.879 -3.329 -13.874 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.620 -3.504 -13.635 1.00 0.00 H new ATOM 324 N ASN A 27 1.636 3.974 -11.887 1.00 0.00 N ATOM 325 CA ASN A 27 1.418 5.096 -12.794 1.00 0.00 C ATOM 326 C ASN A 27 1.094 6.337 -11.986 1.00 0.00 C ATOM 327 O ASN A 27 0.026 6.905 -12.153 1.00 0.00 O ATOM 328 CB ASN A 27 0.256 4.636 -13.718 1.00 0.00 C ATOM 329 CG ASN A 27 0.191 5.437 -14.994 1.00 0.00 C ATOM 330 OD1 ASN A 27 -0.642 6.323 -15.102 1.00 0.00 O ATOM 331 ND2 ASN A 27 1.063 5.136 -15.982 1.00 0.00 N ATOM 0 H ASN A 27 1.070 3.996 -11.039 1.00 0.00 H new ATOM 0 HA ASN A 27 2.289 5.360 -13.395 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.382 3.581 -13.960 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.689 4.730 -13.184 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.040 5.657 -16.859 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.744 4.388 -15.851 1.00 0.00 H new ATOM 338 N GLY A 28 2.017 6.755 -11.084 1.00 0.00 N ATOM 339 CA GLY A 28 1.730 7.858 -10.163 1.00 0.00 C ATOM 340 C GLY A 28 1.097 7.393 -8.867 1.00 0.00 C ATOM 341 O GLY A 28 0.929 8.225 -7.988 1.00 0.00 O ATOM 0 H GLY A 28 2.946 6.347 -10.983 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.656 8.389 -9.940 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.065 8.569 -10.652 1.00 0.00 H new ATOM 345 N LEU A 29 0.723 6.095 -8.738 1.00 0.00 N ATOM 346 CA LEU A 29 0.013 5.588 -7.564 1.00 0.00 C ATOM 347 C LEU A 29 0.924 4.629 -6.819 1.00 0.00 C ATOM 348 O LEU A 29 1.402 3.706 -7.456 1.00 0.00 O ATOM 349 CB LEU A 29 -1.265 4.876 -8.081 1.00 0.00 C ATOM 350 CG LEU A 29 -2.177 4.362 -6.933 1.00 0.00 C ATOM 351 CD1 LEU A 29 -2.764 5.537 -6.094 1.00 0.00 C ATOM 352 CD2 LEU A 29 -3.325 3.492 -7.508 1.00 0.00 C ATOM 0 H LEU A 29 0.909 5.385 -9.446 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.267 6.384 -6.874 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.831 5.566 -8.707 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.976 4.036 -8.713 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.562 3.754 -6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.396 5.138 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.949 6.112 -5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.357 6.184 -6.740 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.957 3.138 -6.693 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.923 4.088 -8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.904 2.638 -8.038 1.00 0.00 H new ATOM 364 N TYR A 30 1.201 4.843 -5.509 1.00 0.00 N ATOM 365 CA TYR A 30 2.198 4.057 -4.763 1.00 0.00 C ATOM 366 C TYR A 30 1.547 2.869 -4.093 1.00 0.00 C ATOM 367 O TYR A 30 0.568 3.122 -3.408 1.00 0.00 O ATOM 368 CB TYR A 30 2.982 4.909 -3.716 1.00 0.00 C ATOM 369 CG TYR A 30 2.763 6.380 -4.077 1.00 0.00 C ATOM 370 CD1 TYR A 30 3.500 6.971 -5.104 1.00 0.00 C ATOM 371 CD2 TYR A 30 1.774 7.116 -3.415 1.00 0.00 C ATOM 372 CE1 TYR A 30 3.189 8.267 -5.525 1.00 0.00 C ATOM 373 CE2 TYR A 30 1.418 8.381 -3.883 1.00 0.00 C ATOM 374 CZ TYR A 30 2.127 8.965 -4.941 1.00 0.00 C ATOM 375 OH TYR A 30 1.794 10.237 -5.421 1.00 0.00 O ATOM 0 H TYR A 30 0.740 5.561 -4.949 1.00 0.00 H new ATOM 0 HA TYR A 30 2.926 3.704 -5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.625 4.703 -2.707 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.043 4.662 -3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.308 6.429 -5.572 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.287 6.705 -2.543 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.772 8.732 -6.306 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.594 8.911 -3.429 1.00 0.00 H new ATOM 0 HH TYR A 30 1.034 10.590 -4.913 1.00 0.00 H new ATOM 385 N TYR A 31 2.038 1.614 -4.238 1.00 0.00 N ATOM 386 CA TYR A 31 1.535 0.505 -3.419 1.00 0.00 C ATOM 387 C TYR A 31 2.600 -0.011 -2.483 1.00 0.00 C ATOM 388 O TYR A 31 3.705 -0.247 -2.945 1.00 0.00 O ATOM 389 CB TYR A 31 1.025 -0.680 -4.266 1.00 0.00 C ATOM 390 CG TYR A 31 -0.174 -0.241 -5.114 1.00 0.00 C ATOM 391 CD1 TYR A 31 -1.416 -0.074 -4.503 1.00 0.00 C ATOM 392 CD2 TYR A 31 -0.059 -0.017 -6.491 1.00 0.00 C ATOM 393 CE1 TYR A 31 -2.565 0.148 -5.268 1.00 0.00 C ATOM 394 CE2 TYR A 31 -1.201 0.245 -7.254 1.00 0.00 C ATOM 395 CZ TYR A 31 -2.465 0.245 -6.658 1.00 0.00 C ATOM 396 OH TYR A 31 -3.632 0.335 -7.421 1.00 0.00 O ATOM 0 H TYR A 31 2.767 1.356 -4.903 1.00 0.00 H new ATOM 0 HA TYR A 31 0.700 0.917 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.823 -1.046 -4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.738 -1.506 -3.615 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.491 -0.117 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.912 -0.047 -6.964 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.527 0.244 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.106 0.449 -8.310 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.398 0.397 -8.371 1.00 0.00 H new ATOM 406 N CYS A 32 2.298 -0.196 -1.175 1.00 0.00 N ATOM 407 CA CYS A 32 3.284 -0.725 -0.251 1.00 0.00 C ATOM 408 C CYS A 32 3.692 -2.118 -0.701 1.00 0.00 C ATOM 409 O CYS A 32 4.821 -2.302 -1.131 1.00 0.00 O ATOM 410 CB CYS A 32 2.872 -0.551 1.251 1.00 0.00 C ATOM 411 SG CYS A 32 1.467 -1.553 1.776 1.00 0.00 S ATOM 0 H CYS A 32 1.391 0.014 -0.758 1.00 0.00 H new ATOM 0 HA CYS A 32 4.196 -0.128 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.729 -0.797 1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.637 0.499 1.429 1.00 0.00 H new ATOM 416 N SER A 33 2.787 -3.117 -0.574 1.00 0.00 N ATOM 417 CA SER A 33 3.066 -4.503 -0.951 1.00 0.00 C ATOM 418 C SER A 33 2.420 -4.821 -2.278 1.00 0.00 C ATOM 419 O SER A 33 1.650 -4.006 -2.763 1.00 0.00 O ATOM 420 CB SER A 33 2.555 -5.423 0.190 1.00 0.00 C ATOM 421 OG SER A 33 2.746 -6.819 -0.095 1.00 0.00 O ATOM 0 H SER A 33 1.846 -2.974 -0.206 1.00 0.00 H new ATOM 0 HA SER A 33 4.136 -4.665 -1.079 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.074 -5.171 1.115 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.495 -5.232 0.358 1.00 0.00 H new ATOM 0 HG SER A 33 2.410 -7.355 0.654 1.00 0.00 H new ATOM 427 N GLU A 34 2.668 -6.022 -2.850 1.00 0.00 N ATOM 428 CA GLU A 34 1.804 -6.497 -3.928 1.00 0.00 C ATOM 429 C GLU A 34 0.370 -6.491 -3.446 1.00 0.00 C ATOM 430 O GLU A 34 -0.494 -6.189 -4.251 1.00 0.00 O ATOM 431 CB GLU A 34 2.096 -7.955 -4.394 1.00 0.00 C ATOM 432 CG GLU A 34 3.162 -8.029 -5.518 1.00 0.00 C ATOM 433 CD GLU A 34 3.370 -9.436 -6.027 1.00 0.00 C ATOM 434 OE1 GLU A 34 2.595 -10.355 -5.643 1.00 0.00 O ATOM 435 OE2 GLU A 34 4.318 -9.636 -6.833 1.00 0.00 O ATOM 0 H GLU A 34 3.429 -6.649 -2.590 1.00 0.00 H new ATOM 0 HA GLU A 34 1.991 -5.826 -4.766 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.434 -8.543 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.171 -8.410 -4.748 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.858 -7.388 -6.346 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.108 -7.638 -5.143 1.00 0.00 H new ATOM 442 N ALA A 35 0.069 -6.820 -2.170 1.00 0.00 N ATOM 443 CA ALA A 35 -1.334 -6.953 -1.778 1.00 0.00 C ATOM 444 C ALA A 35 -2.101 -5.668 -1.996 1.00 0.00 C ATOM 445 O ALA A 35 -3.238 -5.753 -2.432 1.00 0.00 O ATOM 446 CB ALA A 35 -1.481 -7.331 -0.285 1.00 0.00 C ATOM 0 H ALA A 35 0.751 -6.990 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.740 -7.745 -2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.538 -7.420 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.983 -8.283 -0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.026 -6.557 0.333 1.00 0.00 H new ATOM 452 N CYS A 36 -1.521 -4.474 -1.728 1.00 0.00 N ATOM 453 CA CYS A 36 -2.266 -3.241 -1.991 1.00 0.00 C ATOM 454 C CYS A 36 -2.304 -2.995 -3.487 1.00 0.00 C ATOM 455 O CYS A 36 -3.232 -2.332 -3.924 1.00 0.00 O ATOM 456 CB CYS A 36 -1.672 -2.015 -1.242 1.00 0.00 C ATOM 457 SG CYS A 36 -1.601 -2.374 0.537 1.00 0.00 S ATOM 0 H CYS A 36 -0.583 -4.349 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.279 -3.368 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.674 -1.792 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.285 -1.132 -1.422 1.00 0.00 H new ATOM 462 N ALA A 37 -1.362 -3.538 -4.297 1.00 0.00 N ATOM 463 CA ALA A 37 -1.428 -3.354 -5.749 1.00 0.00 C ATOM 464 C ALA A 37 -2.445 -4.297 -6.352 1.00 0.00 C ATOM 465 O ALA A 37 -3.113 -3.900 -7.295 1.00 0.00 O ATOM 466 CB ALA A 37 -0.059 -3.635 -6.423 1.00 0.00 C ATOM 0 H ALA A 37 -0.570 -4.092 -3.970 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.712 -2.317 -5.925 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.147 -3.488 -7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.690 -2.952 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.242 -4.663 -6.220 1.00 0.00 H new ATOM 472 N ASP A 38 -2.609 -5.528 -5.819 1.00 0.00 N ATOM 473 CA ASP A 38 -3.691 -6.389 -6.291 1.00 0.00 C ATOM 474 C ASP A 38 -4.998 -5.871 -5.737 1.00 0.00 C ATOM 475 O ASP A 38 -6.018 -6.069 -6.378 1.00 0.00 O ATOM 476 CB ASP A 38 -3.518 -7.842 -5.773 1.00 0.00 C ATOM 477 CG ASP A 38 -2.241 -8.441 -6.302 1.00 0.00 C ATOM 478 OD1 ASP A 38 -2.223 -8.847 -7.496 1.00 0.00 O ATOM 479 OD2 ASP A 38 -1.248 -8.512 -5.531 1.00 0.00 O ATOM 0 H ASP A 38 -2.023 -5.929 -5.087 1.00 0.00 H new ATOM 0 HA ASP A 38 -3.677 -6.385 -7.381 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.505 -7.847 -4.683 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.368 -8.449 -6.084 1.00 0.00 H new ATOM 484 N GLY A 39 -4.992 -5.209 -4.555 1.00 0.00 N ATOM 485 CA GLY A 39 -6.243 -4.807 -3.923 1.00 0.00 C ATOM 486 C GLY A 39 -6.780 -5.939 -3.081 1.00 0.00 C ATOM 487 O GLY A 39 -7.988 -6.117 -3.056 1.00 0.00 O ATOM 0 H GLY A 39 -4.149 -4.953 -4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.080 -3.926 -3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.973 -4.530 -4.684 1.00 0.00 H new ATOM 491 N HIS A 40 -5.905 -6.694 -2.371 1.00 0.00 N ATOM 492 CA HIS A 40 -6.381 -7.692 -1.414 1.00 0.00 C ATOM 493 C HIS A 40 -7.471 -8.534 -2.030 1.00 0.00 C ATOM 494 O HIS A 40 -8.528 -8.682 -1.439 1.00 0.00 O ATOM 495 CB HIS A 40 -6.856 -6.904 -0.167 1.00 0.00 C ATOM 496 CG HIS A 40 -5.783 -5.944 0.285 1.00 0.00 C ATOM 497 ND1 HIS A 40 -4.752 -6.323 1.008 1.00 0.00 N ATOM 498 CD2 HIS A 40 -5.734 -4.616 0.040 1.00 0.00 C ATOM 499 CE1 HIS A 40 -4.026 -5.290 1.290 1.00 0.00 C ATOM 500 NE2 HIS A 40 -4.549 -4.278 0.776 1.00 0.00 N ATOM 0 H HIS A 40 -4.890 -6.625 -2.448 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.599 -8.395 -1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.769 -6.356 -0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.097 -7.597 0.639 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.556 -7.280 1.300 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -6.395 -3.990 -0.541 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.117 -5.300 1.874 1.00 0.00 H new ATOM 508 N THR A 41 -7.237 -9.059 -3.253 1.00 0.00 N ATOM 509 CA THR A 41 -8.312 -9.737 -3.974 1.00 0.00 C ATOM 510 C THR A 41 -8.805 -10.916 -3.173 1.00 0.00 C ATOM 511 O THR A 41 -8.006 -11.527 -2.485 1.00 0.00 O ATOM 512 CB THR A 41 -7.878 -10.259 -5.373 1.00 0.00 C ATOM 513 OG1 THR A 41 -6.680 -11.032 -5.192 1.00 0.00 O ATOM 514 CG2 THR A 41 -7.647 -9.085 -6.363 1.00 0.00 C ATOM 0 H THR A 41 -6.341 -9.024 -3.740 1.00 0.00 H new ATOM 0 HA THR A 41 -9.096 -8.993 -4.116 1.00 0.00 H new ATOM 0 HB THR A 41 -8.664 -10.878 -5.807 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.380 -11.378 -6.058 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.345 -9.481 -7.333 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.570 -8.517 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.864 -8.432 -5.977 1.00 0.00 H new ATOM 522 N GLY A 42 -10.113 -11.256 -3.269 1.00 0.00 N ATOM 523 CA GLY A 42 -10.631 -12.445 -2.598 1.00 0.00 C ATOM 524 C GLY A 42 -10.404 -12.404 -1.106 1.00 0.00 C ATOM 525 O GLY A 42 -11.295 -12.014 -0.370 1.00 0.00 O ATOM 0 H GLY A 42 -10.807 -10.727 -3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.698 -12.537 -2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.151 -13.332 -3.012 1.00 0.00 H new ATOM 529 N GLY A 43 -9.215 -12.840 -0.633 1.00 0.00 N ATOM 530 CA GLY A 43 -9.001 -13.057 0.796 1.00 0.00 C ATOM 531 C GLY A 43 -8.868 -11.803 1.630 1.00 0.00 C ATOM 532 O GLY A 43 -9.123 -10.699 1.171 1.00 0.00 O ATOM 0 H GLY A 43 -8.405 -13.043 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.832 -13.645 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.099 -13.656 0.924 1.00 0.00 H new ATOM 536 N SER A 44 -8.501 -12.022 2.923 1.00 0.00 N ATOM 537 CA SER A 44 -8.728 -11.027 3.968 1.00 0.00 C ATOM 538 C SER A 44 -7.826 -9.800 4.044 1.00 0.00 C ATOM 539 O SER A 44 -8.201 -8.754 3.549 1.00 0.00 O ATOM 540 CB SER A 44 -8.914 -11.761 5.327 1.00 0.00 C ATOM 541 OG SER A 44 -9.728 -12.931 5.101 1.00 0.00 O ATOM 0 H SER A 44 -8.051 -12.878 3.249 1.00 0.00 H new ATOM 0 HA SER A 44 -9.643 -10.519 3.665 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.947 -12.045 5.741 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.390 -11.102 6.053 1.00 0.00 H new ATOM 0 HG SER A 44 -9.856 -13.409 5.947 1.00 0.00 H new ATOM 547 N LYS A 45 -6.671 -9.891 4.750 1.00 0.00 N ATOM 548 CA LYS A 45 -6.054 -8.697 5.329 1.00 0.00 C ATOM 549 C LYS A 45 -5.069 -8.036 4.418 1.00 0.00 C ATOM 550 O LYS A 45 -4.512 -8.692 3.556 1.00 0.00 O ATOM 551 CB LYS A 45 -5.224 -8.875 6.641 1.00 0.00 C ATOM 552 CG LYS A 45 -5.682 -10.017 7.600 1.00 0.00 C ATOM 553 CD LYS A 45 -7.173 -9.939 8.008 1.00 0.00 C ATOM 554 CE LYS A 45 -7.602 -11.229 8.768 1.00 0.00 C ATOM 555 NZ LYS A 45 -9.069 -11.306 8.984 1.00 0.00 N ATOM 0 H LYS A 45 -6.167 -10.761 4.923 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.959 -8.122 5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.185 -9.055 6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.250 -7.935 7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.498 -10.977 7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.068 -9.989 8.500 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.337 -9.066 8.640 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.792 -9.811 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.276 -12.103 8.205 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.095 -11.263 9.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.268 -11.918 9.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.444 -10.353 9.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.524 -11.702 8.137 1.00 0.00 H new ATOM 569 N GLY A 46 -4.783 -6.753 4.720 1.00 0.00 N ATOM 570 CA GLY A 46 -3.399 -6.345 4.936 1.00 0.00 C ATOM 571 C GLY A 46 -2.288 -6.683 3.979 1.00 0.00 C ATOM 572 O GLY A 46 -2.443 -7.382 2.993 1.00 0.00 O ATOM 0 H GLY A 46 -5.475 -6.009 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.407 -5.259 5.030 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.105 -6.747 5.906 1.00 0.00 H new ATOM 576 N CYS A 47 -1.141 -6.048 4.315 1.00 0.00 N ATOM 577 CA CYS A 47 -0.020 -5.876 3.400 1.00 0.00 C ATOM 578 C CYS A 47 1.255 -6.586 3.782 1.00 0.00 C ATOM 579 O CYS A 47 2.313 -6.099 3.420 1.00 0.00 O ATOM 580 CB CYS A 47 0.034 -4.358 3.077 1.00 0.00 C ATOM 581 SG CYS A 47 -0.100 -3.377 4.606 1.00 0.00 S ATOM 0 H CYS A 47 -0.980 -5.643 5.237 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.174 -6.416 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.968 -4.122 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.776 -4.096 2.397 1.00 0.00 H new ATOM 586 N GLY A 48 1.218 -7.729 4.503 1.00 0.00 N ATOM 587 CA GLY A 48 2.459 -8.461 4.785 1.00 0.00 C ATOM 588 C GLY A 48 3.327 -7.880 5.881 1.00 0.00 C ATOM 589 O GLY A 48 4.211 -8.604 6.310 1.00 0.00 O ATOM 0 H GLY A 48 0.371 -8.148 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.202 -9.485 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.047 -8.510 3.868 1.00 0.00 H new ATOM 593 N HIS A 49 3.124 -6.627 6.352 1.00 0.00 N ATOM 594 CA HIS A 49 3.853 -6.105 7.512 1.00 0.00 C ATOM 595 C HIS A 49 2.819 -5.933 8.610 1.00 0.00 C ATOM 596 O HIS A 49 1.690 -6.350 8.406 1.00 0.00 O ATOM 597 CB HIS A 49 4.799 -4.932 7.109 1.00 0.00 C ATOM 598 CG HIS A 49 4.232 -4.144 5.962 1.00 0.00 C ATOM 599 ND1 HIS A 49 4.694 -4.149 4.727 1.00 0.00 N ATOM 600 CD2 HIS A 49 3.156 -3.355 6.070 1.00 0.00 C ATOM 601 CE1 HIS A 49 3.941 -3.396 3.984 1.00 0.00 C ATOM 602 NE2 HIS A 49 3.046 -2.914 4.711 1.00 0.00 N ATOM 0 H HIS A 49 2.462 -5.968 5.942 1.00 0.00 H new ATOM 0 HA HIS A 49 4.602 -6.772 7.939 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.952 -4.274 7.965 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.776 -5.328 6.833 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.514 -4.664 4.406 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.548 -3.119 6.931 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.066 -3.218 2.926 1.00 0.00 H new ATOM 610 N THR A 50 3.166 -5.409 9.808 1.00 0.00 N ATOM 611 CA THR A 50 2.374 -5.742 10.993 1.00 0.00 C ATOM 612 C THR A 50 1.048 -5.019 11.136 1.00 0.00 C ATOM 613 O THR A 50 1.017 -3.811 10.967 1.00 0.00 O ATOM 614 CB THR A 50 3.176 -5.633 12.325 1.00 0.00 C ATOM 615 OG1 THR A 50 2.400 -6.223 13.388 1.00 0.00 O ATOM 616 CG2 THR A 50 3.491 -4.174 12.747 1.00 0.00 C ATOM 0 H THR A 50 3.955 -4.782 9.969 1.00 0.00 H new ATOM 0 HA THR A 50 2.129 -6.787 10.805 1.00 0.00 H new ATOM 0 HB THR A 50 4.122 -6.147 12.153 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.898 -6.160 14.230 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.051 -4.179 13.682 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.085 -3.691 11.971 1.00 0.00 H new ATOM 0 HG23 THR A 50 2.559 -3.626 12.885 1.00 0.00 H new ATOM 624 N GLY A 51 -0.046 -5.745 11.484 1.00 0.00 N ATOM 625 CA GLY A 51 -1.272 -5.103 11.952 1.00 0.00 C ATOM 626 C GLY A 51 -1.929 -4.085 11.054 1.00 0.00 C ATOM 627 O GLY A 51 -2.756 -3.349 11.571 1.00 0.00 O ATOM 0 H GLY A 51 -0.091 -6.763 11.445 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.001 -5.887 12.157 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.052 -4.616 12.902 1.00 0.00 H new ATOM 631 N CYS A 52 -1.626 -4.023 9.738 1.00 0.00 N ATOM 632 CA CYS A 52 -2.371 -3.113 8.872 1.00 0.00 C ATOM 633 C CYS A 52 -3.558 -3.884 8.337 1.00 0.00 C ATOM 634 O CYS A 52 -3.329 -4.773 7.534 1.00 0.00 O ATOM 635 CB CYS A 52 -1.511 -2.626 7.685 1.00 0.00 C ATOM 636 SG CYS A 52 -2.627 -1.555 6.741 1.00 0.00 S ATOM 0 H CYS A 52 -0.900 -4.572 9.277 1.00 0.00 H new ATOM 0 HA CYS A 52 -2.675 -2.234 9.441 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.631 -2.082 8.027 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.155 -3.461 7.082 1.00 0.00 H new ATOM 641 N ASN A 53 -4.812 -3.595 8.757 1.00 0.00 N ATOM 642 CA ASN A 53 -5.967 -4.346 8.251 1.00 0.00 C ATOM 643 C ASN A 53 -6.568 -3.700 7.022 1.00 0.00 C ATOM 644 O ASN A 53 -7.776 -3.526 6.997 1.00 0.00 O ATOM 645 CB ASN A 53 -6.957 -4.552 9.432 1.00 0.00 C ATOM 646 CG ASN A 53 -7.881 -5.736 9.269 1.00 0.00 C ATOM 647 OD1 ASN A 53 -8.064 -6.218 8.162 1.00 0.00 O ATOM 648 ND2 ASN A 53 -8.477 -6.232 10.377 1.00 0.00 N ATOM 0 H ASN A 53 -5.039 -2.863 9.430 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.665 -5.331 7.894 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.386 -4.676 10.352 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.558 -3.650 9.549 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.103 -7.034 10.304 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.301 -5.804 11.286 1.00 0.00 H new ATOM 655 N CYS A 54 -5.762 -3.321 6.000 1.00 0.00 N ATOM 656 CA CYS A 54 -6.326 -2.641 4.832 1.00 0.00 C ATOM 657 C CYS A 54 -6.969 -3.581 3.840 1.00 0.00 C ATOM 658 O CYS A 54 -6.358 -4.575 3.483 1.00 0.00 O ATOM 659 CB CYS A 54 -5.319 -1.784 4.032 1.00 0.00 C ATOM 660 SG CYS A 54 -3.921 -2.796 3.482 1.00 0.00 S ATOM 0 H CYS A 54 -4.754 -3.473 5.968 1.00 0.00 H new ATOM 0 HA CYS A 54 -7.071 -1.992 5.292 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -5.815 -1.340 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -4.959 -0.962 4.651 1.00 0.00 H new ATOM 665 N HIS A 55 -8.208 -3.264 3.394 1.00 0.00 N ATOM 666 CA HIS A 55 -8.866 -4.023 2.334 1.00 0.00 C ATOM 667 C HIS A 55 -8.517 -3.351 1.025 1.00 0.00 C ATOM 668 O HIS A 55 -7.710 -2.437 1.059 1.00 0.00 O ATOM 669 CB HIS A 55 -10.394 -4.034 2.611 1.00 0.00 C ATOM 670 CG HIS A 55 -10.716 -4.040 4.090 1.00 0.00 C ATOM 671 ND1 HIS A 55 -9.947 -4.458 5.117 1.00 0.00 N flip ATOM 672 CD2 HIS A 55 -11.859 -3.579 4.546 1.00 0.00 C flip ATOM 673 CE1 HIS A 55 -10.799 -4.163 6.236 1.00 0.00 C flip ATOM 674 NE2 HIS A 55 -11.876 -3.655 5.839 1.00 0.00 N flip ATOM 0 H HIS A 55 -8.761 -2.488 3.758 1.00 0.00 H new ATOM 0 HA HIS A 55 -8.538 -5.062 2.292 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -10.850 -3.160 2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -10.838 -4.912 2.142 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -12.663 -3.195 3.935 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -10.549 -4.351 7.270 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -12.643 -3.351 6.439 1.00 0.00 H new ATOM 682 N GLY A 56 -9.126 -3.753 -0.117 1.00 0.00 N ATOM 683 CA GLY A 56 -8.906 -3.057 -1.381 1.00 0.00 C ATOM 684 C GLY A 56 -10.234 -2.630 -1.930 1.00 0.00 C ATOM 685 O GLY A 56 -10.282 -2.100 -3.028 1.00 0.00 O ATOM 0 H GLY A 56 -9.763 -4.547 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.263 -2.190 -1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.397 -3.711 -2.089 1.00 0.00 H new TER 689 GLY A 56 HETATM 690 ZN ZN A 101 -0.613 -0.442 1.522 1.00 0.00 ZN HETATM 691 ZN ZN A 102 -3.882 -2.492 1.124 1.00 0.00 ZN HETATM 692 ZN ZN A 103 1.592 -1.826 4.128 1.00 0.00 ZN HETATM 693 ZN ZN A 104 -1.963 -1.903 4.498 1.00 0.00 ZN CONECT 77 690 CONECT 97 691 CONECT 136 690 693 CONECT 165 692 CONECT 411 690 692 CONECT 457 690 691 CONECT 500 691 CONECT 581 692 693 CONECT 602 692 CONECT 636 693 CONECT 660 691 693 CONECT 690 77 136 411 457 CONECT 691 97 457 500 660 CONECT 692 165 411 581 602 CONECT 693 136 581 636 660 END