USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER TOXIN 08-MAY-04 1T7A TITLE CRYSTAL STRUCTURE OF MUTANT LYS8ASP OF SCORPION ALPHA-LIKE TITLE 2 NEUROTOXIN BMK M1 FROM BUTHUS MARTENSII KARSCH COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-LIKE NEUROTOXIN BMK-I; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: BMK M1, BMK I, BMKI, BMK1, BMK-M1, BMKM1; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; SOURCE 3 ORGANISM_COMMON: CHINESE SCORPION; SOURCE 4 ORGANISM_TAXID: 34649; SOURCE 5 GENE: BMK M1; SOURCE 6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; SOURCE 7 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 4932; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: S-78; SOURCE 0 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 1 EXPRESSION_SYSTEM_PLASMID: PVT 102U-ALPHA KEYWDS INTRAMOLECULAR SWITCH, CIS/TRANS ISOMERIZATION, NON-PROLINE KEYWDS 2 PEPTIDE BOND, SCORPION TOXIN EXPDTA X-RAY DIFFRACTION AUTHOR Y.XIANG,R.J.GUAN,X.L.HE,C.G.WANG,M.WANG,Y.ZHANG, AUTHOR 2 E.J.SUNDBERG,D.C.WANG REVDAT 2 24-FEB-09 1T7A 1 VERSN REVDAT 1 07-SEP-04 1T7A 0 JRNL AUTH R.J.GUAN,Y.XIANG,X.L.HE,C.G.WANG,M.WANG,Y.ZHANG, JRNL AUTH 2 E.J.SUNDBERG,D.C.WANG JRNL TITL STRUCTURAL MECHANISM GOVERNING CIS AND TRANS JRNL TITL 2 ISOMERIC STATES AND AN INTRAMOLECULAR SWITCH FOR JRNL TITL 3 CIS/TRANS ISOMERIZATION OF A NON-PROLINE PEPTIDE JRNL TITL 4 BOND OBSERVED IN CRYSTAL STRUCTURES OF SCORPION JRNL TITL 5 TOXINS JRNL REF J.MOL.BIOL. V. 341 1189 2004 JRNL REFN ISSN 0022-2836 JRNL PMID 15321715 JRNL DOI 10.1016/J.JMB.2004.06.067 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH X.L.HE,H.M.LI,Z.H.ZENG,X.Q.LIU,M.WANG,D.C.WANG REMARK 1 TITL CRYSTAL STRUCTURES OF TWO ALPHA-LIKE SCORPION REMARK 1 TITL 2 TOXINS: NON-PROLINE CIS PEPTIDE BONDS AND REMARK 1 TITL 3 IMPLICATIONS FOR NEW BINDING SITE SELECTIVITY ON REMARK 1 TITL 4 THE SODIUM CHANNEL REMARK 1 REF J.MOL.BIOL. V. 292 125 1999 REMARK 1 REFN ISSN 0022-2836 REMARK 1 PMID 10493862 REMARK 1 DOI 10.1006/JMBI.1999.3036 REMARK 1 REFERENCE 2 REMARK 1 AUTH F.SHAO,Y.M.XIONG,R.H.ZHU,M.H.LING,C.W.CHI,D.C.WANG REMARK 1 TITL EXPRESSION AND PURIFICATION OF THE BMK M1 REMARK 1 TITL 2 NEUROTOXIN FROM THE SCORPION BUTHUS MARTENSII REMARK 1 TITL 3 KARSCH REMARK 1 REF PROTEIN EXPR.PURIF. V. 17 358 1999 REMARK 1 REFN ISSN 1046-5928 REMARK 1 PMID 10600453 REMARK 1 DOI 10.1006/PREP.1999.1127 REMARK 1 REFERENCE 3 REMARK 1 AUTH Y.M.XIONG,M.H.LING,D.C.WANG,C.W.CHI REMARK 1 TITL THE CDNA AND GENOMIC DNA SEQUENCES OF A MAMMALIAN REMARK 1 TITL 2 NEUROTOXIN FROM THE SCORPION BUTHUS MARTENSII REMARK 1 TITL 3 KARSCH REMARK 1 REF TOXICON V. 35 1025 1997 REMARK 1 REFN ISSN 0041-0101 REMARK 1 PMID 9248001 REMARK 1 DOI 10.1016/S0041-0101(96)00224-3 REMARK 2 REMARK 2 RESOLUTION. 1.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 247438.470 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.7 REMARK 3 NUMBER OF REFLECTIONS : 8946 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.165 REMARK 3 FREE R VALUE : 0.183 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.000 REMARK 3 FREE R VALUE TEST SET COUNT : 617 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.007 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.50 REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1341 REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 516 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 84 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 11.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 13.00 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -1.27000 REMARK 3 B22 (A**2) : 2.09000 REMARK 3 B33 (A**2) : -0.82000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.14 REMARK 3 ESD FROM SIGMAA (A) : 0.07 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.16 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.07 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.004 REMARK 3 BOND ANGLES (DEGREES) : 1.30 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 23.70 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.84 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.060 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 1.720 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 1.830 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.750 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.34 REMARK 3 BSOL : 31.10 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 3 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : WATER_REP.TOP REMARK 3 TOPOLOGY FILE 3 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1T7A COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-MAY-04. REMARK 100 THE RCSB ID CODE IS RCSB022401. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 20-NOV-00 REMARK 200 TEMPERATURE (KELVIN) : 283 REMARK 200 PH : 6.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : PHOTON FACTORY REMARK 200 BEAMLINE : BL-18B REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : SILICON (111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 8946 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.500 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.1 REMARK 200 DATA REDUNDANCY : 4.600 REMARK 200 R MERGE (I) : 0.05200 REMARK 200 R SYM (I) : 0.05200 REMARK 200 FOR THE DATA SET : 28.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.55 REMARK 200 COMPLETENESS FOR SHELL (%) : 93.3 REMARK 200 DATA REDUNDANCY IN SHELL : 4.30 REMARK 200 R MERGE FOR SHELL (I) : 0.17500 REMARK 200 R SYM FOR SHELL (I) : 0.17500 REMARK 200 FOR SHELL : 8.700 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: CNS REMARK 200 STARTING MODEL: PDB ENTRY 1SN1 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 32.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM PHOSPHATE, PH 6.0, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -X+1/2,Y+1/2,-Z REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 23.72600 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 22.17150 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 23.72600 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 22.17150 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH A 107 O HOH A 107 2665 2.12 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 ALA A 6 -178.77 -175.77 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SN1 RELATED DB: PDB REMARK 900 STRUCTURE OF SCORPION NEUROTOXIN BMK M1 REMARK 900 RELATED ID: 1T7B RELATED DB: PDB REMARK 900 THE SAME PROTEIN, K8Q MUTANT REMARK 900 RELATED ID: 1T7E RELATED DB: PDB REMARK 900 THE SAME PROTEIN, P9S MUTANT DBREF 1T7A A 3 66 UNP P45697 SCX1_MESMA 20 83 SEQADV 1T7A ASN A 1 UNP P45697 CLONING ARTIFACT SEQADV 1T7A SER A 2 UNP P45697 CLONING ARTIFACT SEQADV 1T7A ASP A 10 UNP P45697 LYS 27 ENGINEERED SEQRES 1 A 66 ASN SER VAL ARG ASP ALA TYR ILE ALA ASP PRO HIS ASN SEQRES 2 A 66 CYS VAL TYR GLU CYS ALA ARG ASN GLU TYR CYS ASN ASP SEQRES 3 A 66 LEU CYS THR LYS ASN GLY ALA LYS SER GLY TYR CYS GLN SEQRES 4 A 66 TRP VAL GLY LYS TYR GLY ASN GLY CYS TRP CYS ILE GLU SEQRES 5 A 66 LEU PRO ASP ASN VAL PRO ILE ARG VAL PRO GLY LYS CYS SEQRES 6 A 66 HIS FORMUL 2 HOH *84(H2 O) HELIX 1 1 ARG A 20 ASN A 31 1 12 SHEET 1 A 3 VAL A 3 TYR A 7 0 SHEET 2 A 3 GLY A 47 PRO A 54 -1 O CYS A 50 N ALA A 6 SHEET 3 A 3 SER A 35 GLN A 39 -1 N TYR A 37 O TRP A 49 SSBOND *** CYS A 14 CYS A 65 1555 1555 2.03 SSBOND *** CYS A 18 CYS A 38 1555 1555 2.03 SSBOND *** CYS A 24 CYS A 48 1555 1555 2.03 SSBOND *** CYS A 28 CYS A 50 1555 1555 2.03 CRYST1 47.452 44.343 25.491 90.00 90.00 90.00 P 21 21 2 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.021074 0.000000 0.000000 0.00000 SCALE2 0.000000 0.022551 0.000000 0.00000 SCALE3 0.000000 0.000000 0.039230 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 Set 1.1: A 43 LYS NZ :NH3+ -169:sc= 0.193 (180deg=-0.54) USER MOD Set 1.2: A 44 TYR OH : rot 173:sc= 2.33 USER MOD Set 2.1: A 7 TYR OH : rot -19:sc= 1.17 USER MOD Set 2.2: A 37 TYR OH : rot -110:sc= 1.93 USER MOD Set 2.3: A 39 GLN : amide:sc= -0.535! C(o=2.6!,f=0.51!) USER MOD Single : A 1 ASN :FLIP amide:sc= -1.32 F(o=-4.3!,f=-1.3) USER MOD Single : A 1 ASN N :NH3+ -113:sc= 0.0288 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 1.28 K(o=1.3,f=-0.51) USER MOD Single : A 13 ASN : amide:sc= 1.1 K(o=1.1,f=-4.8!) USER MOD Single : A 16 TYR OH : rot 174:sc= 1.48 USER MOD Single : A 21 ASN : amide:sc= 1.6 K(o=1.6,f=-3!) USER MOD Single : A 23 TYR OH : rot 180:sc= 1.23 USER MOD Single : A 25 ASN : amide:sc= 0.742 K(o=0.74,f=-2.2!) USER MOD Single : A 29 THR OG1 : rot -77:sc= 2.74 USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 1.35 (180deg=0.977) USER MOD Single : A 31 ASN :FLIP amide:sc= 1.8 F(o=0.64,f=1.8) USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 0.16 (180deg=0.133) USER MOD Single : A 35 SER OG : rot 112:sc= 2.22 USER MOD Single : A 46 ASN :FLIP amide:sc= 0.492 F(o=-6.1!,f=0.49) USER MOD Single : A 56 ASN : amide:sc= 1.09 K(o=1.1,f=-2.2!) USER MOD Single : A 64 LYS NZ :NH3+ -154:sc= 0.414 (180deg=0.214) USER MOD Single : A 66 HIS : no HE2:sc= 1.23 K(o=1.2,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 18.880 -1.798 -13.921 1.00 31.66 N ATOM 2 CA ASN A 1 17.666 -0.978 -13.646 1.00 30.54 C ATOM 3 C ASN A 1 17.905 0.480 -14.045 1.00 28.51 C ATOM 4 O ASN A 1 19.046 0.945 -14.079 1.00 29.38 O ATOM 5 CB ASN A 1 17.305 -1.073 -12.161 1.00 33.38 C ATOM 6 CG ASN A 1 16.002 -0.375 -11.832 1.00 35.04 C ATOM 7 OD1 ASN A 1 16.032 0.481 -10.818 1.00 37.15 O flip ATOM 8 ND2 ASN A 1 14.976 -0.609 -12.474 1.00 36.80 N flip ATOM 0 H1 ASN A 1 18.705 -2.379 -14.572 1.00 31.66 H new ATOM 0 H2 ASN A 1 19.548 -1.265 -14.170 1.00 31.66 H new ATOM 0 H3 ASN A 1 19.113 -2.240 -13.185 1.00 31.66 H new ATOM 0 HA ASN A 1 16.927 -1.320 -14.173 1.00 30.54 H new ATOM 0 HB2 ASN A 1 17.241 -2.007 -11.906 1.00 33.38 H new ATOM 0 HB3 ASN A 1 18.019 -0.683 -11.633 1.00 33.38 H new ATOM 0 HD21 ASN A 1 14.995 -1.170 -13.125 1.00 36.80 H new ATOM 0 HD22 ASN A 1 14.241 -0.211 -12.271 1.00 36.80 H new ATOM 9 N SER A 2 16.826 1.197 -14.345 1.00 25.03 N ATOM 10 CA SER A 2 16.928 2.591 -14.764 1.00 20.92 C ATOM 11 C SER A 2 16.930 3.608 -13.623 1.00 17.09 C ATOM 12 O SER A 2 17.117 4.798 -13.860 1.00 16.16 O ATOM 13 CB SER A 2 15.796 2.925 -15.739 1.00 22.47 C ATOM 14 OG SER A 2 15.874 2.126 -16.905 1.00 26.24 O ATOM 0 H SER A 2 16.022 0.893 -14.312 1.00 25.03 H new ATOM 0 HA SER A 2 17.796 2.668 -15.190 1.00 20.92 H new ATOM 0 HB2 SER A 2 14.940 2.786 -15.305 1.00 22.47 H new ATOM 0 HB3 SER A 2 15.841 3.863 -15.983 1.00 22.47 H new ATOM 0 HG SER A 2 15.244 2.325 -17.424 1.00 26.24 H new ATOM 15 N VAL A 3 16.710 3.151 -12.395 1.00 13.70 N ATOM 16 CA VAL A 3 16.709 4.057 -11.247 1.00 12.24 C ATOM 17 C VAL A 3 17.539 3.482 -10.108 1.00 11.50 C ATOM 18 O VAL A 3 17.778 2.277 -10.048 1.00 12.84 O ATOM 19 CB VAL A 3 15.277 4.318 -10.711 1.00 11.60 C ATOM 20 CG1 VAL A 3 14.394 4.873 -11.814 1.00 11.57 C ATOM 21 CG2 VAL A 3 14.692 3.039 -10.139 1.00 11.95 C ATOM 0 H VAL A 3 16.560 2.326 -12.204 1.00 13.70 H new ATOM 0 HA VAL A 3 17.089 4.893 -11.559 1.00 12.24 H new ATOM 0 HB VAL A 3 15.322 4.977 -10.001 1.00 11.60 H new ATOM 0 HG11 VAL A 3 13.503 5.032 -11.466 1.00 11.57 H new ATOM 0 HG12 VAL A 3 14.767 5.707 -12.138 1.00 11.57 H new ATOM 0 HG13 VAL A 3 14.347 4.235 -12.543 1.00 11.57 H new ATOM 0 HG21 VAL A 3 13.797 3.212 -9.807 1.00 11.95 H new ATOM 0 HG22 VAL A 3 14.653 2.362 -10.833 1.00 11.95 H new ATOM 0 HG23 VAL A 3 15.251 2.724 -9.412 1.00 11.95 H new ATOM 22 N ARG A 4 17.983 4.350 -9.207 1.00 9.33 N ATOM 23 CA ARG A 4 18.766 3.906 -8.063 1.00 9.56 C ATOM 24 C ARG A 4 18.677 4.879 -6.898 1.00 8.63 C ATOM 25 O ARG A 4 18.365 6.056 -7.078 1.00 9.31 O ATOM 26 CB ARG A 4 20.237 3.701 -8.451 1.00 10.36 C ATOM 27 CG ARG A 4 20.957 4.921 -9.018 1.00 10.33 C ATOM 28 CD ARG A 4 20.748 5.046 -10.520 1.00 10.22 C ATOM 29 NE ARG A 4 21.806 5.819 -11.171 1.00 10.25 N ATOM 30 CZ ARG A 4 21.766 7.129 -11.394 1.00 8.47 C ATOM 31 NH1 ARG A 4 20.713 7.844 -11.020 1.00 9.39 N ATOM 32 NH2 ARG A 4 22.779 7.725 -12.010 1.00 10.20 N ATOM 0 H ARG A 4 17.842 5.198 -9.240 1.00 9.33 H new ATOM 0 HA ARG A 4 18.388 3.059 -7.779 1.00 9.56 H new ATOM 0 HB2 ARG A 4 20.720 3.398 -7.666 1.00 10.36 H new ATOM 0 HB3 ARG A 4 20.284 2.987 -9.106 1.00 10.36 H new ATOM 0 HG2 ARG A 4 20.633 5.722 -8.578 1.00 10.33 H new ATOM 0 HG3 ARG A 4 21.906 4.856 -8.827 1.00 10.33 H new ATOM 0 HD2 ARG A 4 20.710 4.160 -10.913 1.00 10.22 H new ATOM 0 HD3 ARG A 4 19.892 5.468 -10.690 1.00 10.22 H new ATOM 0 HE ARG A 4 22.507 5.393 -11.429 1.00 10.25 H new ATOM 0 HH11 ARG A 4 20.049 7.460 -10.630 1.00 9.39 H new ATOM 0 HH12 ARG A 4 20.694 8.691 -11.167 1.00 9.39 H new ATOM 0 HH21 ARG A 4 23.459 7.264 -12.264 1.00 10.20 H new ATOM 0 HH22 ARG A 4 22.755 8.572 -12.155 1.00 10.20 H new ATOM 33 N ASP A 5 18.927 4.365 -5.697 1.00 9.01 N ATOM 34 CA ASP A 5 18.909 5.179 -4.488 1.00 8.82 C ATOM 35 C ASP A 5 20.362 5.556 -4.223 1.00 9.42 C ATOM 36 O ASP A 5 21.222 4.681 -4.120 1.00 10.65 O ATOM 37 CB ASP A 5 18.383 4.379 -3.290 1.00 9.98 C ATOM 38 CG ASP A 5 16.931 3.955 -3.442 1.00 11.95 C ATOM 39 OD1 ASP A 5 16.426 3.282 -2.518 1.00 15.27 O ATOM 40 OD2 ASP A 5 16.294 4.283 -4.463 1.00 11.71 O ATOM 0 H ASP A 5 19.111 3.536 -5.561 1.00 9.01 H new ATOM 0 HA ASP A 5 18.332 5.950 -4.604 1.00 8.82 H new ATOM 0 HB2 ASP A 5 18.933 3.589 -3.170 1.00 9.98 H new ATOM 0 HB3 ASP A 5 18.475 4.914 -2.486 1.00 9.98 H new ATOM 41 N ALA A 6 20.637 6.850 -4.109 1.00 7.45 N ATOM 42 CA ALA A 6 22.002 7.301 -3.862 1.00 7.53 C ATOM 43 C ALA A 6 22.078 8.805 -3.664 1.00 6.71 C ATOM 44 O ALA A 6 21.066 9.502 -3.671 1.00 6.73 O ATOM 45 CB ALA A 6 22.898 6.891 -5.029 1.00 10.22 C ATOM 0 H ALA A 6 20.054 7.479 -4.171 1.00 7.45 H new ATOM 0 HA ALA A 6 22.307 6.880 -3.043 1.00 7.53 H new ATOM 0 HB1 ALA A 6 23.805 7.192 -4.862 1.00 10.22 H new ATOM 0 HB2 ALA A 6 22.890 5.925 -5.120 1.00 10.22 H new ATOM 0 HB3 ALA A 6 22.569 7.295 -5.847 1.00 10.22 H new ATOM 46 N TYR A 7 23.293 9.296 -3.459 1.00 7.01 N ATOM 47 CA TYR A 7 23.521 10.726 -3.309 1.00 5.80 C ATOM 48 C TYR A 7 23.449 11.313 -4.710 1.00 6.43 C ATOM 49 O TYR A 7 24.166 10.861 -5.601 1.00 7.03 O ATOM 50 CB TYR A 7 24.933 11.010 -2.804 1.00 5.86 C ATOM 51 CG TYR A 7 25.209 10.845 -1.328 1.00 7.43 C ATOM 52 CD1 TYR A 7 25.143 11.938 -0.463 1.00 7.90 C ATOM 53 CD2 TYR A 7 25.661 9.629 -0.820 1.00 8.31 C ATOM 54 CE1 TYR A 7 25.538 11.827 0.868 1.00 8.98 C ATOM 55 CE2 TYR A 7 26.055 9.507 0.503 1.00 8.60 C ATOM 56 CZ TYR A 7 25.998 10.609 1.340 1.00 8.22 C ATOM 57 OH TYR A 7 26.448 10.500 2.634 1.00 9.52 O ATOM 0 H TYR A 7 24.003 8.814 -3.403 1.00 7.01 H new ATOM 0 HA TYR A 7 22.874 11.094 -2.687 1.00 5.80 H new ATOM 0 HB2 TYR A 7 25.543 10.430 -3.286 1.00 5.86 H new ATOM 0 HB3 TYR A 7 25.157 11.922 -3.047 1.00 5.86 H new ATOM 0 HD1 TYR A 7 24.830 12.754 -0.781 1.00 7.90 H new ATOM 0 HD2 TYR A 7 25.699 8.886 -1.378 1.00 8.31 H new ATOM 0 HE1 TYR A 7 25.493 12.563 1.434 1.00 8.98 H new ATOM 0 HE2 TYR A 7 26.356 8.689 0.827 1.00 8.60 H new ATOM 0 HH TYR A 7 26.639 11.263 2.930 1.00 9.52 H new ATOM 58 N ILE A 8 22.600 12.309 -4.920 1.00 6.99 N ATOM 59 CA ILE A 8 22.550 12.934 -6.230 1.00 6.62 C ATOM 60 C ILE A 8 23.835 13.765 -6.313 1.00 6.66 C ATOM 61 O ILE A 8 24.310 14.286 -5.303 1.00 7.64 O ATOM 62 CB ILE A 8 21.293 13.828 -6.385 1.00 7.38 C ATOM 63 CG1 ILE A 8 21.300 14.501 -7.760 1.00 6.46 C ATOM 64 CG2 ILE A 8 21.232 14.856 -5.268 1.00 7.35 C ATOM 65 CD1 ILE A 8 20.020 15.233 -8.098 1.00 7.74 C ATOM 0 H ILE A 8 22.058 12.630 -4.334 1.00 6.99 H new ATOM 0 HA ILE A 8 22.491 12.278 -6.942 1.00 6.62 H new ATOM 0 HB ILE A 8 20.499 13.275 -6.320 1.00 7.38 H new ATOM 0 HG12 ILE A 8 22.039 15.128 -7.798 1.00 6.46 H new ATOM 0 HG13 ILE A 8 21.464 13.827 -8.438 1.00 6.46 H new ATOM 0 HG21 ILE A 8 20.441 15.407 -5.378 1.00 7.35 H new ATOM 0 HG22 ILE A 8 21.192 14.402 -4.412 1.00 7.35 H new ATOM 0 HG23 ILE A 8 22.023 15.416 -5.300 1.00 7.35 H new ATOM 0 HD11 ILE A 8 20.098 15.632 -8.979 1.00 7.74 H new ATOM 0 HD12 ILE A 8 19.278 14.608 -8.091 1.00 7.74 H new ATOM 0 HD13 ILE A 8 19.862 15.929 -7.441 1.00 7.74 H new ATOM 66 N ALA A 9 24.423 13.865 -7.500 1.00 7.14 N ATOM 67 CA ALA A 9 25.656 14.627 -7.654 1.00 7.58 C ATOM 68 C ALA A 9 25.597 15.524 -8.877 1.00 8.34 C ATOM 69 O ALA A 9 24.710 15.378 -9.720 1.00 9.32 O ATOM 70 CB ALA A 9 26.843 13.678 -7.771 1.00 8.16 C ATOM 0 H ALA A 9 24.128 13.503 -8.222 1.00 7.14 H new ATOM 0 HA ALA A 9 25.763 15.187 -6.869 1.00 7.58 H new ATOM 0 HB1 ALA A 9 27.659 14.192 -7.873 1.00 8.16 H new ATOM 0 HB2 ALA A 9 26.902 13.133 -6.971 1.00 8.16 H new ATOM 0 HB3 ALA A 9 26.724 13.104 -8.544 1.00 8.16 H new ATOM 71 N ASP A 10 26.537 16.459 -8.962 1.00 10.28 N ATOM 72 CA ASP A 10 26.605 17.358 -10.106 1.00 11.96 C ATOM 73 C ASP A 10 27.610 16.758 -11.093 1.00 13.22 C ATOM 74 O ASP A 10 28.147 15.681 -10.849 1.00 12.35 O ATOM 75 CB ASP A 10 27.029 18.767 -9.663 1.00 12.23 C ATOM 76 CG ASP A 10 28.464 18.834 -9.167 1.00 13.79 C ATOM 77 OD1 ASP A 10 28.881 19.938 -8.758 1.00 16.12 O ATOM 78 OD2 ASP A 10 29.174 17.807 -9.185 1.00 11.58 O ATOM 0 H ASP A 10 27.145 16.589 -8.367 1.00 10.28 H new ATOM 0 HA ASP A 10 25.736 17.448 -10.527 1.00 11.96 H new ATOM 0 HB2 ASP A 10 26.922 19.379 -10.408 1.00 12.23 H new ATOM 0 HB3 ASP A 10 26.435 19.070 -8.958 1.00 12.23 H new ATOM 79 N PRO A 11 27.865 17.434 -12.225 1.00 15.43 N ATOM 80 CA PRO A 11 28.819 16.899 -13.205 1.00 16.36 C ATOM 81 C PRO A 11 30.263 16.760 -12.713 1.00 15.94 C ATOM 82 O PRO A 11 31.094 16.156 -13.393 1.00 17.32 O ATOM 83 CB PRO A 11 28.705 17.884 -14.365 1.00 18.27 C ATOM 84 CG PRO A 11 27.277 18.324 -14.283 1.00 18.38 C ATOM 85 CD PRO A 11 27.105 18.556 -12.804 1.00 16.95 C ATOM 0 HA PRO A 11 28.601 15.982 -13.433 1.00 16.36 H new ATOM 0 HB2 PRO A 11 29.318 18.629 -14.267 1.00 18.27 H new ATOM 0 HB3 PRO A 11 28.904 17.463 -15.216 1.00 18.27 H new ATOM 0 HG2 PRO A 11 27.115 19.130 -14.798 1.00 18.38 H new ATOM 0 HG3 PRO A 11 26.669 17.647 -14.617 1.00 18.38 H new ATOM 0 HD2 PRO A 11 27.460 19.415 -12.528 1.00 16.95 H new ATOM 0 HD3 PRO A 11 26.172 18.537 -12.540 1.00 16.95 H new ATOM 86 N HIS A 12 30.560 17.315 -11.542 1.00 13.19 N ATOM 87 CA HIS A 12 31.911 17.249 -10.984 1.00 11.62 C ATOM 88 C HIS A 12 32.067 16.117 -9.971 1.00 9.60 C ATOM 89 O HIS A 12 33.117 15.981 -9.344 1.00 9.53 O ATOM 90 CB HIS A 12 32.258 18.573 -10.300 1.00 14.09 C ATOM 91 CG HIS A 12 32.232 19.754 -11.218 1.00 17.54 C ATOM 92 ND1 HIS A 12 33.169 19.946 -12.210 1.00 20.66 N ATOM 93 CD2 HIS A 12 31.377 20.801 -11.299 1.00 19.60 C ATOM 94 CE1 HIS A 12 32.893 21.061 -12.862 1.00 21.33 C ATOM 95 NE2 HIS A 12 31.811 21.599 -12.329 1.00 20.96 N ATOM 0 H HIS A 12 29.993 17.736 -11.052 1.00 13.19 H new ATOM 0 HA HIS A 12 32.514 17.077 -11.724 1.00 11.62 H new ATOM 0 HB2 HIS A 12 31.633 18.725 -9.574 1.00 14.09 H new ATOM 0 HB3 HIS A 12 33.141 18.501 -9.905 1.00 14.09 H new ATOM 0 HD2 HIS A 12 30.635 20.951 -10.759 1.00 19.60 H new ATOM 0 HE1 HIS A 12 33.378 21.408 -13.575 1.00 21.33 H new ATOM 0 HE2 HIS A 12 31.439 22.331 -12.585 1.00 20.96 H new ATOM 96 N ASN A 13 31.018 15.313 -9.823 1.00 8.33 N ATOM 97 CA ASN A 13 30.992 14.199 -8.875 1.00 6.83 C ATOM 98 C ASN A 13 31.005 14.717 -7.441 1.00 7.72 C ATOM 99 O ASN A 13 31.638 14.138 -6.559 1.00 7.65 O ATOM 100 CB ASN A 13 32.168 13.239 -9.096 1.00 8.29 C ATOM 101 CG ASN A 13 32.004 11.938 -8.325 1.00 7.93 C ATOM 102 OD1 ASN A 13 30.908 11.384 -8.257 1.00 8.33 O ATOM 103 ND2 ASN A 13 33.093 11.441 -7.748 1.00 9.33 N ATOM 0 H ASN A 13 30.292 15.399 -10.275 1.00 8.33 H new ATOM 0 HA ASN A 13 30.171 13.707 -9.029 1.00 6.83 H new ATOM 0 HB2 ASN A 13 32.250 13.043 -10.043 1.00 8.29 H new ATOM 0 HB3 ASN A 13 32.992 13.672 -8.824 1.00 8.29 H new ATOM 0 HD21 ASN A 13 33.048 10.705 -7.306 1.00 9.33 H new ATOM 0 HD22 ASN A 13 33.843 11.856 -7.816 1.00 9.33 H new ATOM 104 N CYS A 14 30.293 15.817 -7.221 1.00 7.52 N ATOM 105 CA CYS A 14 30.194 16.422 -5.899 1.00 7.68 C ATOM 106 C CYS A 14 28.758 16.310 -5.424 1.00 7.33 C ATOM 107 O CYS A 14 27.822 16.507 -6.197 1.00 7.98 O ATOM 108 CB CYS A 14 30.587 17.895 -5.954 1.00 9.13 C ATOM 109 SG CYS A 14 32.214 18.169 -6.710 1.00 9.27 S ATOM 0 H CYS A 14 29.855 16.233 -7.833 1.00 7.52 H new ATOM 0 HA CYS A 14 30.794 15.962 -5.291 1.00 7.68 H new ATOM 0 HB2 CYS A 14 29.917 18.385 -6.456 1.00 9.13 H new ATOM 0 HB3 CYS A 14 30.589 18.258 -5.054 1.00 9.13 H new ATOM 110 N VAL A 15 28.584 15.984 -4.151 1.00 7.47 N ATOM 111 CA VAL A 15 27.246 15.862 -3.600 1.00 7.78 C ATOM 112 C VAL A 15 26.650 17.246 -3.400 1.00 7.77 C ATOM 113 O VAL A 15 27.349 18.257 -3.496 1.00 8.78 O ATOM 114 CB VAL A 15 27.257 15.146 -2.231 1.00 8.65 C ATOM 115 CG1 VAL A 15 27.864 13.763 -2.370 1.00 9.55 C ATOM 116 CG2 VAL A 15 28.029 15.974 -1.213 1.00 11.04 C ATOM 0 H VAL A 15 29.222 15.831 -3.595 1.00 7.47 H new ATOM 0 HA VAL A 15 26.720 15.341 -4.226 1.00 7.78 H new ATOM 0 HB VAL A 15 26.344 15.049 -1.918 1.00 8.65 H new ATOM 0 HG11 VAL A 15 27.866 13.322 -1.506 1.00 9.55 H new ATOM 0 HG12 VAL A 15 27.340 13.241 -2.997 1.00 9.55 H new ATOM 0 HG13 VAL A 15 28.774 13.840 -2.696 1.00 9.55 H new ATOM 0 HG21 VAL A 15 28.030 15.517 -0.358 1.00 11.04 H new ATOM 0 HG22 VAL A 15 28.942 16.092 -1.517 1.00 11.04 H new ATOM 0 HG23 VAL A 15 27.607 16.842 -1.114 1.00 11.04 H new ATOM 117 N TYR A 16 25.347 17.288 -3.152 1.00 5.89 N ATOM 118 CA TYR A 16 24.676 18.548 -2.876 1.00 5.74 C ATOM 119 C TYR A 16 24.506 18.588 -1.368 1.00 6.09 C ATOM 120 O TYR A 16 23.736 17.804 -0.811 1.00 6.68 O ATOM 121 CB TYR A 16 23.295 18.608 -3.529 1.00 5.47 C ATOM 122 CG TYR A 16 23.309 18.850 -5.018 1.00 7.26 C ATOM 123 CD1 TYR A 16 23.552 17.812 -5.913 1.00 7.83 C ATOM 124 CD2 TYR A 16 23.062 20.122 -5.534 1.00 9.21 C ATOM 125 CE1 TYR A 16 23.542 18.032 -7.289 1.00 9.19 C ATOM 126 CE2 TYR A 16 23.051 20.352 -6.903 1.00 9.41 C ATOM 127 CZ TYR A 16 23.290 19.302 -7.774 1.00 10.47 C ATOM 128 OH TYR A 16 23.264 19.523 -9.131 1.00 13.33 O ATOM 0 H TYR A 16 24.834 16.598 -3.139 1.00 5.89 H new ATOM 0 HA TYR A 16 25.191 19.292 -3.226 1.00 5.74 H new ATOM 0 HB2 TYR A 16 22.832 17.774 -3.354 1.00 5.47 H new ATOM 0 HB3 TYR A 16 22.781 19.312 -3.104 1.00 5.47 H new ATOM 0 HD1 TYR A 16 23.724 16.958 -5.587 1.00 7.83 H new ATOM 0 HD2 TYR A 16 22.902 20.828 -4.951 1.00 9.21 H new ATOM 0 HE1 TYR A 16 23.704 17.330 -7.877 1.00 9.19 H new ATOM 0 HE2 TYR A 16 22.884 21.205 -7.233 1.00 9.41 H new ATOM 0 HH TYR A 16 23.019 20.312 -9.282 1.00 13.33 H new ATOM 129 N GLU A 17 25.237 19.474 -0.699 1.00 5.53 N ATOM 130 CA GLU A 17 25.108 19.567 0.745 1.00 5.88 C ATOM 131 C GLU A 17 23.727 20.090 1.095 1.00 4.95 C ATOM 132 O GLU A 17 23.056 20.714 0.267 1.00 6.61 O ATOM 133 CB GLU A 17 26.208 20.450 1.342 1.00 5.72 C ATOM 134 CG GLU A 17 27.563 19.761 1.276 1.00 6.24 C ATOM 135 CD GLU A 17 28.628 20.404 2.139 1.00 7.67 C ATOM 136 OE1 GLU A 17 29.732 19.820 2.223 1.00 9.83 O ATOM 137 OE2 GLU A 17 28.375 21.477 2.724 1.00 6.56 O ATOM 0 H GLU A 17 25.800 20.018 -1.055 1.00 5.53 H new ATOM 0 HA GLU A 17 25.214 18.683 1.130 1.00 5.88 H new ATOM 0 HB2 GLU A 17 26.247 21.292 0.862 1.00 5.72 H new ATOM 0 HB3 GLU A 17 25.993 20.659 2.265 1.00 5.72 H new ATOM 0 HG2 GLU A 17 27.457 18.835 1.546 1.00 6.24 H new ATOM 0 HG3 GLU A 17 27.867 19.755 0.355 1.00 6.24 H new ATOM 138 N CYS A 18 23.298 19.827 2.322 1.00 5.29 N ATOM 139 CA CYS A 18 21.968 20.230 2.733 1.00 5.81 C ATOM 140 C CYS A 18 21.842 20.647 4.185 1.00 5.54 C ATOM 141 O CYS A 18 22.634 20.241 5.037 1.00 6.17 O ATOM 142 CB CYS A 18 20.998 19.078 2.463 1.00 6.26 C ATOM 143 SG CYS A 18 21.553 17.474 3.139 1.00 6.52 S ATOM 0 H CYS A 18 23.758 19.420 2.924 1.00 5.29 H new ATOM 0 HA CYS A 18 21.758 21.021 2.212 1.00 5.81 H new ATOM 0 HB2 CYS A 18 20.133 19.298 2.844 1.00 6.26 H new ATOM 0 HB3 CYS A 18 20.872 18.990 1.505 1.00 6.26 H new ATOM 144 N ALA A 19 20.826 21.463 4.444 1.00 5.88 N ATOM 145 CA ALA A 19 20.519 21.938 5.784 1.00 6.28 C ATOM 146 C ALA A 19 19.089 21.518 6.130 1.00 7.43 C ATOM 147 O ALA A 19 18.732 21.419 7.303 1.00 10.67 O ATOM 148 CB ALA A 19 20.649 23.461 5.850 1.00 7.96 C ATOM 0 H ALA A 19 20.291 21.759 3.839 1.00 5.88 H new ATOM 0 HA ALA A 19 21.142 21.553 6.420 1.00 6.28 H new ATOM 0 HB1 ALA A 19 20.442 23.765 6.748 1.00 7.96 H new ATOM 0 HB2 ALA A 19 21.556 23.719 5.623 1.00 7.96 H new ATOM 0 HB3 ALA A 19 20.031 23.866 5.221 1.00 7.96 H new ATOM 149 N ARG A 20 18.280 21.263 5.102 1.00 6.17 N ATOM 150 CA ARG A 20 16.882 20.869 5.287 1.00 7.81 C ATOM 151 C ARG A 20 16.502 19.628 4.483 1.00 7.00 C ATOM 152 O ARG A 20 16.965 19.440 3.358 1.00 7.72 O ATOM 153 CB ARG A 20 15.942 21.991 4.840 1.00 9.19 C ATOM 154 CG ARG A 20 16.112 23.332 5.519 1.00 12.07 C ATOM 155 CD ARG A 20 15.087 24.304 4.947 1.00 15.33 C ATOM 156 NE ARG A 20 15.212 24.415 3.496 1.00 19.37 N ATOM 157 CZ ARG A 20 14.195 24.627 2.667 1.00 20.14 C ATOM 158 NH1 ARG A 20 12.962 24.752 3.139 1.00 21.37 N ATOM 159 NH2 ARG A 20 14.414 24.716 1.362 1.00 22.66 N ATOM 0 H ARG A 20 18.525 21.313 4.279 1.00 6.17 H new ATOM 0 HA ARG A 20 16.790 20.679 6.234 1.00 7.81 H new ATOM 0 HB2 ARG A 20 16.056 22.119 3.885 1.00 9.19 H new ATOM 0 HB3 ARG A 20 15.029 21.695 4.980 1.00 9.19 H new ATOM 0 HG2 ARG A 20 15.991 23.241 6.477 1.00 12.07 H new ATOM 0 HG3 ARG A 20 17.010 23.669 5.377 1.00 12.07 H new ATOM 0 HD2 ARG A 20 14.193 24.005 5.175 1.00 15.33 H new ATOM 0 HD3 ARG A 20 15.206 25.178 5.352 1.00 15.33 H new ATOM 0 HE ARG A 20 15.998 24.338 3.155 1.00 19.37 H new ATOM 0 HH11 ARG A 20 12.818 24.696 3.985 1.00 21.37 H new ATOM 0 HH12 ARG A 20 12.307 24.889 2.599 1.00 21.37 H new ATOM 0 HH21 ARG A 20 15.213 24.637 1.054 1.00 22.66 H new ATOM 0 HH22 ARG A 20 13.757 24.853 0.824 1.00 22.66 H new ATOM 160 N ASN A 21 15.639 18.792 5.052 1.00 7.05 N ATOM 161 CA ASN A 21 15.177 17.603 4.344 1.00 6.16 C ATOM 162 C ASN A 21 14.373 18.048 3.125 1.00 6.90 C ATOM 163 O ASN A 21 14.470 17.456 2.053 1.00 6.29 O ATOM 164 CB ASN A 21 14.283 16.742 5.242 1.00 6.72 C ATOM 165 CG ASN A 21 15.073 15.898 6.215 1.00 7.05 C ATOM 166 OD1 ASN A 21 15.994 15.186 5.826 1.00 7.40 O ATOM 167 ND2 ASN A 21 14.708 15.962 7.490 1.00 7.70 N ATOM 0 H ASN A 21 15.311 18.894 5.841 1.00 7.05 H new ATOM 0 HA ASN A 21 15.946 17.075 4.079 1.00 6.16 H new ATOM 0 HB2 ASN A 21 13.678 17.317 5.736 1.00 6.72 H new ATOM 0 HB3 ASN A 21 13.736 16.163 4.688 1.00 6.72 H new ATOM 0 HD21 ASN A 21 15.122 15.493 8.080 1.00 7.70 H new ATOM 0 HD22 ASN A 21 14.057 16.473 7.726 1.00 7.70 H new ATOM 168 N GLU A 22 13.581 19.101 3.297 1.00 7.59 N ATOM 169 CA GLU A 22 12.748 19.612 2.216 1.00 7.67 C ATOM 170 C GLU A 22 13.561 20.006 0.987 1.00 7.70 C ATOM 171 O GLU A 22 13.140 19.777 -0.147 1.00 7.69 O ATOM 172 CB GLU A 22 11.925 20.805 2.712 1.00 10.37 C ATOM 173 CG GLU A 22 11.000 20.475 3.882 1.00 17.22 C ATOM 174 CD GLU A 22 11.627 20.726 5.252 1.00 19.79 C ATOM 175 OE1 GLU A 22 12.786 20.314 5.486 1.00 17.57 O ATOM 176 OE2 GLU A 22 10.944 21.332 6.107 1.00 23.88 O ATOM 0 H GLU A 22 13.512 19.535 4.036 1.00 7.59 H new ATOM 0 HA GLU A 22 12.155 18.894 1.944 1.00 7.67 H new ATOM 0 HB2 GLU A 22 12.530 21.515 2.979 1.00 10.37 H new ATOM 0 HB3 GLU A 22 11.393 21.147 1.977 1.00 10.37 H new ATOM 0 HG2 GLU A 22 10.191 21.005 3.804 1.00 17.22 H new ATOM 0 HG3 GLU A 22 10.736 19.544 3.822 1.00 17.22 H new ATOM 177 N TYR A 23 14.723 20.606 1.214 1.00 7.00 N ATOM 178 CA TYR A 23 15.593 21.014 0.118 1.00 6.91 C ATOM 179 C TYR A 23 15.902 19.801 -0.749 1.00 6.00 C ATOM 180 O TYR A 23 15.858 19.863 -1.975 1.00 7.18 O ATOM 181 CB TYR A 23 16.896 21.586 0.677 1.00 6.62 C ATOM 182 CG TYR A 23 17.985 21.805 -0.351 1.00 7.22 C ATOM 183 CD1 TYR A 23 17.911 22.851 -1.271 1.00 7.83 C ATOM 184 CD2 TYR A 23 19.103 20.977 -0.387 1.00 7.40 C ATOM 185 CE1 TYR A 23 18.931 23.067 -2.198 1.00 7.82 C ATOM 186 CE2 TYR A 23 20.124 21.183 -1.307 1.00 7.25 C ATOM 187 CZ TYR A 23 20.034 22.230 -2.207 1.00 7.86 C ATOM 188 OH TYR A 23 21.060 22.448 -3.096 1.00 10.35 O ATOM 0 H TYR A 23 15.027 20.787 1.998 1.00 7.00 H new ATOM 0 HA TYR A 23 15.149 21.694 -0.413 1.00 6.91 H new ATOM 0 HB2 TYR A 23 16.703 22.432 1.111 1.00 6.62 H new ATOM 0 HB3 TYR A 23 17.231 20.986 1.362 1.00 6.62 H new ATOM 0 HD1 TYR A 23 17.170 23.413 -1.266 1.00 7.83 H new ATOM 0 HD2 TYR A 23 19.168 20.272 0.216 1.00 7.40 H new ATOM 0 HE1 TYR A 23 18.871 23.768 -2.806 1.00 7.82 H new ATOM 0 HE2 TYR A 23 20.864 20.620 -1.318 1.00 7.25 H new ATOM 0 HH TYR A 23 21.656 21.866 -2.985 1.00 10.35 H new ATOM 189 N CYS A 24 16.208 18.690 -0.091 1.00 5.97 N ATOM 190 CA CYS A 24 16.545 17.461 -0.789 1.00 5.08 C ATOM 191 C CYS A 24 15.367 16.794 -1.478 1.00 5.81 C ATOM 192 O CYS A 24 15.517 16.224 -2.557 1.00 5.75 O ATOM 193 CB CYS A 24 17.177 16.476 0.178 1.00 5.76 C ATOM 194 SG CYS A 24 18.795 16.998 0.820 1.00 5.86 S ATOM 0 H CYS A 24 16.226 18.629 0.767 1.00 5.97 H new ATOM 0 HA CYS A 24 17.167 17.716 -1.488 1.00 5.08 H new ATOM 0 HB2 CYS A 24 16.573 16.338 0.924 1.00 5.76 H new ATOM 0 HB3 CYS A 24 17.278 15.620 -0.267 1.00 5.76 H new ATOM 195 N ASN A 25 14.195 16.838 -0.858 1.00 5.73 N ATOM 196 CA ASN A 25 13.040 16.212 -1.484 1.00 6.16 C ATOM 197 C ASN A 25 12.724 16.963 -2.772 1.00 6.84 C ATOM 198 O ASN A 25 12.425 16.354 -3.797 1.00 7.77 O ATOM 199 CB ASN A 25 11.827 16.244 -0.555 1.00 6.32 C ATOM 200 CG ASN A 25 10.759 15.251 -0.970 1.00 8.19 C ATOM 201 OD1 ASN A 25 10.940 14.042 -0.838 1.00 8.95 O ATOM 202 ND2 ASN A 25 9.646 15.756 -1.484 1.00 10.49 N ATOM 0 H ASN A 25 14.049 17.213 -0.098 1.00 5.73 H new ATOM 0 HA ASN A 25 13.244 15.283 -1.674 1.00 6.16 H new ATOM 0 HB2 ASN A 25 12.111 16.050 0.352 1.00 6.32 H new ATOM 0 HB3 ASN A 25 11.450 17.138 -0.549 1.00 6.32 H new ATOM 0 HD21 ASN A 25 9.014 15.232 -1.741 1.00 10.49 H new ATOM 0 HD22 ASN A 25 9.556 16.608 -1.561 1.00 10.49 H new ATOM 203 N ASP A 26 12.804 18.289 -2.714 1.00 7.42 N ATOM 204 CA ASP A 26 12.533 19.127 -3.878 1.00 6.90 C ATOM 205 C ASP A 26 13.566 18.872 -4.973 1.00 7.16 C ATOM 206 O ASP A 26 13.217 18.638 -6.130 1.00 9.04 O ATOM 207 CB ASP A 26 12.565 20.606 -3.478 1.00 9.57 C ATOM 208 CG ASP A 26 12.381 21.535 -4.665 1.00 13.40 C ATOM 209 OD1 ASP A 26 11.310 21.480 -5.307 1.00 16.56 O ATOM 210 OD2 ASP A 26 13.310 22.320 -4.957 1.00 16.21 O ATOM 0 H ASP A 26 13.015 18.726 -2.004 1.00 7.42 H new ATOM 0 HA ASP A 26 11.653 18.904 -4.218 1.00 6.90 H new ATOM 0 HB2 ASP A 26 11.867 20.777 -2.827 1.00 9.57 H new ATOM 0 HB3 ASP A 26 13.411 20.803 -3.046 1.00 9.57 H new ATOM 211 N LEU A 27 14.841 18.919 -4.597 1.00 6.86 N ATOM 212 CA LEU A 27 15.933 18.699 -5.539 1.00 6.31 C ATOM 213 C LEU A 27 15.822 17.337 -6.213 1.00 6.63 C ATOM 214 O LEU A 27 15.965 17.216 -7.428 1.00 7.89 O ATOM 215 CB LEU A 27 17.279 18.798 -4.813 1.00 7.29 C ATOM 216 CG LEU A 27 18.535 18.458 -5.619 1.00 8.33 C ATOM 217 CD1 LEU A 27 18.699 19.436 -6.769 1.00 9.57 C ATOM 218 CD2 LEU A 27 19.746 18.504 -4.704 1.00 8.27 C ATOM 0 H LEU A 27 15.096 19.079 -3.791 1.00 6.86 H new ATOM 0 HA LEU A 27 15.876 19.384 -6.223 1.00 6.31 H new ATOM 0 HB2 LEU A 27 17.373 19.703 -4.477 1.00 7.29 H new ATOM 0 HB3 LEU A 27 17.249 18.211 -4.042 1.00 7.29 H new ATOM 0 HG LEU A 27 18.450 17.565 -5.989 1.00 8.33 H new ATOM 0 HD11 LEU A 27 19.497 19.212 -7.273 1.00 9.57 H new ATOM 0 HD12 LEU A 27 17.925 19.385 -7.351 1.00 9.57 H new ATOM 0 HD13 LEU A 27 18.780 20.337 -6.419 1.00 9.57 H new ATOM 0 HD21 LEU A 27 20.544 18.289 -5.212 1.00 8.27 H new ATOM 0 HD22 LEU A 27 19.833 19.393 -4.327 1.00 8.27 H new ATOM 0 HD23 LEU A 27 19.635 17.859 -3.988 1.00 8.27 H new ATOM 219 N CYS A 28 15.567 16.311 -5.414 1.00 5.44 N ATOM 220 CA CYS A 28 15.451 14.959 -5.933 1.00 5.62 C ATOM 221 C CYS A 28 14.253 14.761 -6.850 1.00 6.77 C ATOM 222 O CYS A 28 14.395 14.235 -7.954 1.00 7.83 O ATOM 223 CB CYS A 28 15.361 13.962 -4.782 1.00 6.09 C ATOM 224 SG CYS A 28 16.879 13.757 -3.797 1.00 6.59 S ATOM 0 H CYS A 28 15.457 16.378 -4.564 1.00 5.44 H new ATOM 0 HA CYS A 28 16.249 14.806 -6.463 1.00 5.62 H new ATOM 0 HB2 CYS A 28 14.645 14.241 -4.189 1.00 6.09 H new ATOM 0 HB3 CYS A 28 15.110 13.097 -5.143 1.00 6.09 H new ATOM 225 N THR A 29 13.076 15.178 -6.398 1.00 6.85 N ATOM 226 CA THR A 29 11.871 14.999 -7.197 1.00 8.93 C ATOM 227 C THR A 29 11.836 15.816 -8.483 1.00 8.72 C ATOM 228 O THR A 29 11.278 15.363 -9.482 1.00 9.14 O ATOM 229 CB THR A 29 10.594 15.290 -6.377 1.00 9.07 C ATOM 230 OG1 THR A 29 10.620 16.637 -5.895 1.00 9.79 O ATOM 231 CG2 THR A 29 10.495 14.329 -5.198 1.00 10.99 C ATOM 0 H THR A 29 12.954 15.563 -5.639 1.00 6.85 H new ATOM 0 HA THR A 29 11.896 14.065 -7.456 1.00 8.93 H new ATOM 0 HB THR A 29 9.822 15.169 -6.951 1.00 9.07 H new ATOM 0 HG1 THR A 29 11.143 16.690 -5.240 1.00 9.79 H new ATOM 0 HG21 THR A 29 9.691 14.521 -4.691 1.00 10.99 H new ATOM 0 HG22 THR A 29 10.460 13.417 -5.526 1.00 10.99 H new ATOM 0 HG23 THR A 29 11.271 14.437 -4.626 1.00 10.99 H new ATOM 232 N LYS A 30 12.425 17.008 -8.483 1.00 9.15 N ATOM 233 CA LYS A 30 12.412 17.794 -9.710 1.00 9.96 C ATOM 234 C LYS A 30 13.306 17.125 -10.750 1.00 10.45 C ATOM 235 O LYS A 30 13.175 17.378 -11.949 1.00 12.65 O ATOM 236 CB LYS A 30 12.861 19.238 -9.456 1.00 11.86 C ATOM 237 CG LYS A 30 14.308 19.416 -9.060 1.00 15.12 C ATOM 238 CD LYS A 30 14.648 20.897 -8.926 1.00 18.57 C ATOM 239 CE LYS A 30 13.758 21.583 -7.898 1.00 19.42 C ATOM 240 NZ LYS A 30 14.030 23.047 -7.795 1.00 17.39 N ATOM 0 H LYS A 30 12.823 17.368 -7.811 1.00 9.15 H new ATOM 0 HA LYS A 30 11.502 17.831 -10.044 1.00 9.96 H new ATOM 0 HB2 LYS A 30 12.697 19.756 -10.260 1.00 11.86 H new ATOM 0 HB3 LYS A 30 12.303 19.614 -8.757 1.00 11.86 H new ATOM 0 HG2 LYS A 30 14.477 18.963 -8.219 1.00 15.12 H new ATOM 0 HG3 LYS A 30 14.883 19.005 -9.724 1.00 15.12 H new ATOM 0 HD2 LYS A 30 15.578 20.995 -8.667 1.00 18.57 H new ATOM 0 HD3 LYS A 30 14.546 21.333 -9.787 1.00 18.57 H new ATOM 0 HE2 LYS A 30 12.828 21.446 -8.136 1.00 19.42 H new ATOM 0 HE3 LYS A 30 13.893 21.170 -7.031 1.00 19.42 H new ATOM 0 HZ1 LYS A 30 13.856 23.324 -6.967 1.00 17.39 H new ATOM 0 HZ2 LYS A 30 14.885 23.205 -7.987 1.00 17.39 H new ATOM 0 HZ3 LYS A 30 13.511 23.487 -8.369 1.00 17.39 H new ATOM 241 N ASN A 31 14.205 16.258 -10.287 1.00 9.57 N ATOM 242 CA ASN A 31 15.104 15.536 -11.182 1.00 9.26 C ATOM 243 C ASN A 31 14.610 14.125 -11.509 1.00 9.39 C ATOM 244 O ASN A 31 15.372 13.290 -12.003 1.00 11.15 O ATOM 245 CB ASN A 31 16.517 15.464 -10.597 1.00 10.86 C ATOM 246 CG ASN A 31 17.271 16.772 -10.737 1.00 12.88 C ATOM 247 OD1 ASN A 31 17.951 16.940 -11.865 1.00 14.78 O flip ATOM 248 ND2 ASN A 31 17.234 17.626 -9.851 1.00 14.20 N flip ATOM 0 H ASN A 31 14.310 16.074 -9.454 1.00 9.57 H new ATOM 0 HA ASN A 31 15.121 16.039 -12.011 1.00 9.26 H new ATOM 0 HB2 ASN A 31 16.463 15.224 -9.659 1.00 10.86 H new ATOM 0 HB3 ASN A 31 17.013 14.759 -11.042 1.00 10.86 H new ATOM 0 HD21 ASN A 31 16.783 17.482 -9.133 1.00 14.20 H new ATOM 0 HD22 ASN A 31 17.660 18.367 -9.950 1.00 14.20 H new ATOM 249 N GLY A 32 13.344 13.855 -11.213 1.00 9.27 N ATOM 250 CA GLY A 32 12.776 12.558 -11.536 1.00 9.43 C ATOM 251 C GLY A 32 12.676 11.508 -10.447 1.00 8.93 C ATOM 252 O GLY A 32 12.044 10.472 -10.655 1.00 10.53 O ATOM 0 H GLY A 32 12.804 14.404 -10.829 1.00 9.27 H new ATOM 0 HA2 GLY A 32 11.882 12.708 -11.882 1.00 9.43 H new ATOM 0 HA3 GLY A 32 13.300 12.181 -12.260 1.00 9.43 H new ATOM 253 N ALA A 33 13.289 11.751 -9.294 1.00 7.79 N ATOM 254 CA ALA A 33 13.236 10.779 -8.204 1.00 7.86 C ATOM 255 C ALA A 33 11.864 10.774 -7.539 1.00 7.91 C ATOM 256 O ALA A 33 11.051 11.668 -7.769 1.00 8.98 O ATOM 257 CB ALA A 33 14.316 11.089 -7.174 1.00 7.99 C ATOM 0 H ALA A 33 13.737 12.465 -9.122 1.00 7.79 H new ATOM 0 HA ALA A 33 13.394 9.898 -8.577 1.00 7.86 H new ATOM 0 HB1 ALA A 33 14.274 10.440 -6.455 1.00 7.99 H new ATOM 0 HB2 ALA A 33 15.188 11.046 -7.596 1.00 7.99 H new ATOM 0 HB3 ALA A 33 14.175 11.979 -6.814 1.00 7.99 H new ATOM 258 N LYS A 34 11.611 9.762 -6.714 1.00 7.91 N ATOM 259 CA LYS A 34 10.334 9.645 -6.018 1.00 9.20 C ATOM 260 C LYS A 34 10.282 10.510 -4.760 1.00 8.07 C ATOM 261 O LYS A 34 9.231 11.047 -4.408 1.00 9.55 O ATOM 262 CB LYS A 34 10.067 8.185 -5.644 1.00 13.23 C ATOM 263 CG LYS A 34 9.778 7.257 -6.823 1.00 18.03 C ATOM 264 CD LYS A 34 8.384 7.470 -7.409 1.00 23.03 C ATOM 265 CE LYS A 34 8.322 8.674 -8.333 1.00 24.76 C ATOM 266 NZ LYS A 34 9.180 8.492 -9.537 1.00 28.00 N ATOM 0 H LYS A 34 12.169 9.130 -6.543 1.00 7.91 H new ATOM 0 HA LYS A 34 9.648 9.961 -6.626 1.00 9.20 H new ATOM 0 HB2 LYS A 34 10.836 7.843 -5.162 1.00 13.23 H new ATOM 0 HB3 LYS A 34 9.314 8.154 -5.034 1.00 13.23 H new ATOM 0 HG2 LYS A 34 10.442 7.402 -7.515 1.00 18.03 H new ATOM 0 HG3 LYS A 34 9.866 6.335 -6.534 1.00 18.03 H new ATOM 0 HD2 LYS A 34 8.117 6.676 -7.898 1.00 23.03 H new ATOM 0 HD3 LYS A 34 7.747 7.586 -6.687 1.00 23.03 H new ATOM 0 HE2 LYS A 34 7.404 8.823 -8.609 1.00 24.76 H new ATOM 0 HE3 LYS A 34 8.605 9.467 -7.851 1.00 24.76 H new ATOM 0 HZ1 LYS A 34 9.044 9.165 -10.103 1.00 28.00 H new ATOM 0 HZ2 LYS A 34 10.036 8.479 -9.293 1.00 28.00 H new ATOM 0 HZ3 LYS A 34 8.974 7.723 -9.935 1.00 28.00 H new ATOM 267 N SER A 35 11.417 10.633 -4.082 1.00 6.84 N ATOM 268 CA SER A 35 11.502 11.433 -2.865 1.00 6.30 C ATOM 269 C SER A 35 12.966 11.603 -2.501 1.00 6.31 C ATOM 270 O SER A 35 13.841 11.058 -3.167 1.00 6.33 O ATOM 271 CB SER A 35 10.770 10.734 -1.718 1.00 7.05 C ATOM 272 OG SER A 35 11.426 9.534 -1.350 1.00 8.87 O ATOM 0 H SER A 35 12.156 10.258 -4.312 1.00 6.84 H new ATOM 0 HA SER A 35 11.088 12.297 -3.015 1.00 6.30 H new ATOM 0 HB2 SER A 35 10.721 11.327 -0.952 1.00 7.05 H new ATOM 0 HB3 SER A 35 9.858 10.539 -1.984 1.00 7.05 H new ATOM 0 HG SER A 35 11.758 9.620 -0.583 1.00 8.87 H new ATOM 273 N GLY A 36 13.231 12.362 -1.446 1.00 5.45 N ATOM 274 CA GLY A 36 14.602 12.564 -1.025 1.00 6.03 C ATOM 275 C GLY A 36 14.688 13.180 0.353 1.00 6.42 C ATOM 276 O GLY A 36 13.718 13.748 0.850 1.00 7.45 O ATOM 0 H GLY A 36 12.639 12.762 -0.968 1.00 5.45 H new ATOM 0 HA2 GLY A 36 15.069 11.714 -1.028 1.00 6.03 H new ATOM 0 HA3 GLY A 36 15.054 13.138 -1.663 1.00 6.03 H new ATOM 277 N TYR A 37 15.852 13.060 0.978 1.00 6.16 N ATOM 278 CA TYR A 37 16.053 13.622 2.301 1.00 5.75 C ATOM 279 C TYR A 37 17.507 13.992 2.506 1.00 6.17 C ATOM 280 O TYR A 37 18.381 13.595 1.734 1.00 6.76 O ATOM 281 CB TYR A 37 15.589 12.635 3.380 1.00 6.65 C ATOM 282 CG TYR A 37 16.283 11.294 3.356 1.00 7.13 C ATOM 283 CD1 TYR A 37 17.496 11.098 4.017 1.00 8.46 C ATOM 284 CD2 TYR A 37 15.715 10.212 2.685 1.00 6.99 C ATOM 285 CE1 TYR A 37 18.124 9.855 4.014 1.00 10.93 C ATOM 286 CE2 TYR A 37 16.336 8.963 2.674 1.00 9.21 C ATOM 287 CZ TYR A 37 17.539 8.793 3.342 1.00 10.34 C ATOM 288 OH TYR A 37 18.155 7.559 3.346 1.00 12.85 O ATOM 0 H TYR A 37 16.537 12.656 0.651 1.00 6.16 H new ATOM 0 HA TYR A 37 15.520 14.429 2.376 1.00 5.75 H new ATOM 0 HB2 TYR A 37 15.726 13.040 4.251 1.00 6.65 H new ATOM 0 HB3 TYR A 37 14.635 12.492 3.281 1.00 6.65 H new ATOM 0 HD1 TYR A 37 17.892 11.809 4.467 1.00 8.46 H new ATOM 0 HD2 TYR A 37 14.908 10.325 2.237 1.00 6.99 H new ATOM 0 HE1 TYR A 37 18.931 9.738 4.460 1.00 10.93 H new ATOM 0 HE2 TYR A 37 15.946 8.250 2.222 1.00 9.21 H new ATOM 0 HH TYR A 37 18.450 7.391 2.578 1.00 12.85 H new ATOM 289 N CYS A 38 17.755 14.768 3.549 1.00 6.14 N ATOM 290 CA CYS A 38 19.097 15.215 3.864 1.00 6.36 C ATOM 291 C CYS A 38 19.817 14.237 4.775 1.00 7.70 C ATOM 292 O CYS A 38 19.284 13.826 5.804 1.00 8.37 O ATOM 293 CB CYS A 38 19.027 16.589 4.532 1.00 6.32 C ATOM 294 SG CYS A 38 20.634 17.337 4.946 1.00 6.73 S ATOM 0 H CYS A 38 17.151 15.049 4.092 1.00 6.14 H new ATOM 0 HA CYS A 38 19.600 15.270 3.036 1.00 6.36 H new ATOM 0 HB2 CYS A 38 18.547 17.194 3.944 1.00 6.32 H new ATOM 0 HB3 CYS A 38 18.505 16.510 5.346 1.00 6.32 H new ATOM 295 N GLN A 39 21.021 13.847 4.378 1.00 8.30 N ATOM 296 CA GLN A 39 21.828 12.958 5.196 1.00 10.74 C ATOM 297 C GLN A 39 22.881 13.810 5.886 1.00 11.61 C ATOM 298 O GLN A 39 23.660 14.499 5.228 1.00 11.07 O ATOM 299 CB GLN A 39 22.509 11.889 4.340 1.00 13.44 C ATOM 300 CG GLN A 39 21.578 10.784 3.895 1.00 19.15 C ATOM 301 CD GLN A 39 22.316 9.579 3.346 1.00 22.96 C ATOM 302 OE1 GLN A 39 21.721 8.530 3.118 1.00 26.54 O ATOM 303 NE2 GLN A 39 23.616 9.726 3.128 1.00 24.63 N ATOM 0 H GLN A 39 21.388 14.086 3.638 1.00 8.30 H new ATOM 0 HA GLN A 39 21.266 12.501 5.841 1.00 10.74 H new ATOM 0 HB2 GLN A 39 22.895 12.311 3.557 1.00 13.44 H new ATOM 0 HB3 GLN A 39 23.242 11.501 4.844 1.00 13.44 H new ATOM 0 HG2 GLN A 39 21.029 10.507 4.645 1.00 19.15 H new ATOM 0 HG3 GLN A 39 20.977 11.127 3.215 1.00 19.15 H new ATOM 0 HE21 GLN A 39 23.999 10.477 3.300 1.00 24.63 H new ATOM 0 HE22 GLN A 39 24.076 9.071 2.815 1.00 24.63 H new ATOM 304 N TRP A 40 22.886 13.790 7.213 1.00 11.64 N ATOM 305 CA TRP A 40 23.868 14.554 7.975 1.00 13.38 C ATOM 306 C TRP A 40 25.038 13.635 8.293 1.00 14.87 C ATOM 307 O TRP A 40 26.091 14.072 8.759 1.00 16.51 O ATOM 308 CB TRP A 40 23.232 15.109 9.249 1.00 14.16 C ATOM 309 CG TRP A 40 22.440 16.356 8.997 1.00 13.82 C ATOM 310 CD1 TRP A 40 22.925 17.630 8.908 1.00 15.52 C ATOM 311 CD2 TRP A 40 21.033 16.445 8.745 1.00 14.36 C ATOM 312 NE1 TRP A 40 21.908 18.507 8.614 1.00 15.62 N ATOM 313 CE2 TRP A 40 20.735 17.806 8.508 1.00 15.01 C ATOM 314 CE3 TRP A 40 19.993 15.506 8.693 1.00 14.80 C ATOM 315 CZ2 TRP A 40 19.439 18.253 8.223 1.00 15.38 C ATOM 316 CZ3 TRP A 40 18.702 15.952 8.409 1.00 14.97 C ATOM 317 CH2 TRP A 40 18.440 17.314 8.178 1.00 15.83 C ATOM 0 H TRP A 40 22.330 13.341 7.692 1.00 11.64 H new ATOM 0 HA TRP A 40 24.185 15.312 7.459 1.00 13.38 H new ATOM 0 HB2 TRP A 40 22.653 14.435 9.639 1.00 14.16 H new ATOM 0 HB3 TRP A 40 23.927 15.296 9.899 1.00 14.16 H new ATOM 0 HD1 TRP A 40 23.815 17.870 9.029 1.00 15.52 H new ATOM 0 HE1 TRP A 40 21.994 19.357 8.513 1.00 15.62 H new ATOM 0 HE3 TRP A 40 20.160 14.604 8.845 1.00 14.80 H new ATOM 0 HZ2 TRP A 40 19.262 19.153 8.070 1.00 15.38 H new ATOM 0 HZ3 TRP A 40 18.004 15.339 8.372 1.00 14.97 H new ATOM 0 HH2 TRP A 40 17.570 17.584 7.991 1.00 15.83 H new ATOM 318 N VAL A 41 24.822 12.351 8.027 1.00 14.71 N ATOM 319 CA VAL A 41 25.816 11.301 8.209 1.00 16.97 C ATOM 320 C VAL A 41 25.569 10.315 7.083 1.00 16.14 C ATOM 321 O VAL A 41 24.421 10.037 6.736 1.00 16.27 O ATOM 322 CB VAL A 41 25.656 10.549 9.546 1.00 18.52 C ATOM 323 CG1 VAL A 41 26.147 11.404 10.678 1.00 21.54 C ATOM 324 CG2 VAL A 41 24.206 10.158 9.759 1.00 20.49 C ATOM 0 H VAL A 41 24.071 12.059 7.727 1.00 14.71 H new ATOM 0 HA VAL A 41 26.704 11.691 8.209 1.00 16.97 H new ATOM 0 HB VAL A 41 26.188 9.739 9.518 1.00 18.52 H new ATOM 0 HG11 VAL A 41 26.043 10.924 11.515 1.00 21.54 H new ATOM 0 HG12 VAL A 41 27.084 11.616 10.541 1.00 21.54 H new ATOM 0 HG13 VAL A 41 25.632 12.225 10.710 1.00 21.54 H new ATOM 0 HG21 VAL A 41 24.118 9.686 10.602 1.00 20.49 H new ATOM 0 HG22 VAL A 41 23.655 10.956 9.777 1.00 20.49 H new ATOM 0 HG23 VAL A 41 23.916 9.581 9.035 1.00 20.49 H new ATOM 325 N GLY A 42 26.641 9.794 6.506 1.00 14.46 N ATOM 326 CA GLY A 42 26.488 8.851 5.418 1.00 13.60 C ATOM 327 C GLY A 42 27.833 8.460 4.851 1.00 12.71 C ATOM 328 O GLY A 42 28.872 8.900 5.342 1.00 13.38 O ATOM 0 H GLY A 42 27.453 9.971 6.727 1.00 14.46 H new ATOM 0 HA2 GLY A 42 26.023 8.060 5.733 1.00 13.60 H new ATOM 0 HA3 GLY A 42 25.940 9.243 4.720 1.00 13.60 H new ATOM 329 N LYS A 43 27.808 7.643 3.805 1.00 12.14 N ATOM 330 CA LYS A 43 29.027 7.165 3.168 1.00 11.79 C ATOM 331 C LYS A 43 29.970 8.288 2.739 1.00 11.25 C ATOM 332 O LYS A 43 31.190 8.143 2.818 1.00 11.96 O ATOM 333 CB LYS A 43 28.668 6.297 1.959 1.00 13.26 C ATOM 334 CG LYS A 43 29.846 5.574 1.341 1.00 14.88 C ATOM 335 CD LYS A 43 29.391 4.644 0.230 1.00 18.08 C ATOM 336 CE LYS A 43 30.550 3.818 -0.300 1.00 22.21 C ATOM 337 NZ LYS A 43 31.660 4.679 -0.795 1.00 27.31 N ATOM 0 H LYS A 43 27.084 7.350 3.445 1.00 12.14 H new ATOM 0 HA LYS A 43 29.504 6.644 3.833 1.00 11.79 H new ATOM 0 HB2 LYS A 43 28.005 5.642 2.229 1.00 13.26 H new ATOM 0 HB3 LYS A 43 28.254 6.857 1.283 1.00 13.26 H new ATOM 0 HG2 LYS A 43 30.478 6.220 0.988 1.00 14.88 H new ATOM 0 HG3 LYS A 43 30.312 5.065 2.023 1.00 14.88 H new ATOM 0 HD2 LYS A 43 28.695 4.055 0.562 1.00 18.08 H new ATOM 0 HD3 LYS A 43 29.003 5.163 -0.492 1.00 18.08 H new ATOM 0 HE2 LYS A 43 30.880 3.236 0.402 1.00 22.21 H new ATOM 0 HE3 LYS A 43 30.238 3.247 -1.019 1.00 22.21 H new ATOM 0 HZ1 LYS A 43 32.247 4.180 -1.240 1.00 27.31 H new ATOM 0 HZ2 LYS A 43 31.332 5.304 -1.337 1.00 27.31 H new ATOM 0 HZ3 LYS A 43 32.065 5.068 -0.104 1.00 27.31 H new ATOM 338 N TYR A 44 29.406 9.406 2.293 1.00 10.19 N ATOM 339 CA TYR A 44 30.211 10.537 1.841 1.00 10.43 C ATOM 340 C TYR A 44 29.954 11.801 2.657 1.00 11.13 C ATOM 341 O TYR A 44 30.236 12.911 2.206 1.00 13.03 O ATOM 342 CB TYR A 44 29.929 10.818 0.363 1.00 10.90 C ATOM 343 CG TYR A 44 30.296 9.679 -0.559 1.00 10.24 C ATOM 344 CD1 TYR A 44 31.630 9.333 -0.770 1.00 10.92 C ATOM 345 CD2 TYR A 44 29.312 8.946 -1.221 1.00 9.86 C ATOM 346 CE1 TYR A 44 31.975 8.288 -1.619 1.00 9.96 C ATOM 347 CE2 TYR A 44 29.645 7.898 -2.073 1.00 10.03 C ATOM 348 CZ TYR A 44 30.980 7.575 -2.267 1.00 10.60 C ATOM 349 OH TYR A 44 31.324 6.543 -3.109 1.00 11.47 O ATOM 0 H TYR A 44 28.556 9.530 2.244 1.00 10.19 H new ATOM 0 HA TYR A 44 31.141 10.293 1.966 1.00 10.43 H new ATOM 0 HB2 TYR A 44 28.986 11.018 0.255 1.00 10.90 H new ATOM 0 HB3 TYR A 44 30.420 11.610 0.094 1.00 10.90 H new ATOM 0 HD1 TYR A 44 32.300 9.809 -0.335 1.00 10.92 H new ATOM 0 HD2 TYR A 44 28.417 9.162 -1.091 1.00 9.86 H new ATOM 0 HE1 TYR A 44 32.869 8.069 -1.751 1.00 9.96 H new ATOM 0 HE2 TYR A 44 28.978 7.418 -2.509 1.00 10.03 H new ATOM 0 HH TYR A 44 30.630 6.141 -3.358 1.00 11.47 H new ATOM 350 N GLY A 45 29.416 11.631 3.859 1.00 8.69 N ATOM 351 CA GLY A 45 29.140 12.778 4.703 1.00 8.81 C ATOM 352 C GLY A 45 27.823 13.452 4.370 1.00 7.37 C ATOM 353 O GLY A 45 26.909 12.829 3.833 1.00 8.15 O ATOM 0 H GLY A 45 29.207 10.869 4.199 1.00 8.69 H new ATOM 0 HA2 GLY A 45 29.128 12.496 5.631 1.00 8.81 H new ATOM 0 HA3 GLY A 45 29.860 13.422 4.612 1.00 8.81 H new ATOM 354 N ASN A 46 27.725 14.738 4.687 1.00 7.15 N ATOM 355 CA ASN A 46 26.506 15.499 4.438 1.00 6.51 C ATOM 356 C ASN A 46 26.136 15.573 2.961 1.00 6.08 C ATOM 357 O ASN A 46 26.987 15.822 2.107 1.00 8.04 O ATOM 358 CB ASN A 46 26.662 16.920 4.980 1.00 6.07 C ATOM 359 CG ASN A 46 25.421 17.763 4.773 1.00 7.17 C ATOM 360 OD1 ASN A 46 25.317 18.374 3.604 1.00 9.96 O flip ATOM 361 ND2 ASN A 46 24.561 17.856 5.650 1.00 5.38 N flip ATOM 0 H ASN A 46 28.359 15.192 5.050 1.00 7.15 H new ATOM 0 HA ASN A 46 25.791 15.029 4.895 1.00 6.51 H new ATOM 0 HB2 ASN A 46 26.867 16.880 5.927 1.00 6.07 H new ATOM 0 HB3 ASN A 46 27.416 17.348 4.544 1.00 6.07 H new ATOM 0 HD21 ASN A 46 24.663 17.444 6.398 1.00 5.38 H new ATOM 0 HD22 ASN A 46 23.858 18.333 5.514 1.00 5.38 H new ATOM 362 N GLY A 47 24.860 15.357 2.663 1.00 5.70 N ATOM 363 CA GLY A 47 24.411 15.439 1.288 1.00 5.44 C ATOM 364 C GLY A 47 23.019 14.884 1.081 1.00 4.71 C ATOM 365 O GLY A 47 22.524 14.094 1.884 1.00 6.03 O ATOM 0 H GLY A 47 24.249 15.164 3.236 1.00 5.70 H new ATOM 0 HA2 GLY A 47 24.429 16.366 1.003 1.00 5.44 H new ATOM 0 HA3 GLY A 47 25.033 14.956 0.722 1.00 5.44 H new ATOM 366 N CYS A 48 22.385 15.303 -0.007 1.00 4.67 N ATOM 367 CA CYS A 48 21.047 14.841 -0.337 1.00 4.96 C ATOM 368 C CYS A 48 21.034 13.411 -0.857 1.00 5.38 C ATOM 369 O CYS A 48 21.832 13.047 -1.720 1.00 6.45 O ATOM 370 CB CYS A 48 20.426 15.729 -1.404 1.00 5.97 C ATOM 371 SG CYS A 48 19.878 17.371 -0.853 1.00 5.92 S ATOM 0 H CYS A 48 22.717 15.860 -0.571 1.00 4.67 H new ATOM 0 HA CYS A 48 20.538 14.879 0.488 1.00 4.96 H new ATOM 0 HB2 CYS A 48 21.072 15.846 -2.118 1.00 5.97 H new ATOM 0 HB3 CYS A 48 19.664 15.264 -1.784 1.00 5.97 H new ATOM 372 N TRP A 49 20.112 12.614 -0.331 1.00 5.13 N ATOM 373 CA TRP A 49 19.949 11.228 -0.746 1.00 5.57 C ATOM 374 C TRP A 49 18.615 11.151 -1.474 1.00 6.72 C ATOM 375 O TRP A 49 17.603 11.628 -0.968 1.00 7.75 O ATOM 376 CB TRP A 49 19.943 10.307 0.477 1.00 6.75 C ATOM 377 CG TRP A 49 19.799 8.856 0.150 1.00 8.06 C ATOM 378 CD1 TRP A 49 18.636 8.148 0.040 1.00 8.48 C ATOM 379 CD2 TRP A 49 20.860 7.929 -0.100 1.00 8.71 C ATOM 380 NE1 TRP A 49 18.908 6.832 -0.261 1.00 9.53 N ATOM 381 CE2 TRP A 49 20.266 6.671 -0.352 1.00 9.31 C ATOM 382 CE3 TRP A 49 22.257 8.037 -0.135 1.00 9.49 C ATOM 383 CZ2 TRP A 49 21.021 5.529 -0.634 1.00 10.21 C ATOM 384 CZ3 TRP A 49 23.009 6.899 -0.416 1.00 9.85 C ATOM 385 CH2 TRP A 49 22.387 5.663 -0.661 1.00 10.10 C ATOM 0 H TRP A 49 19.561 12.864 0.280 1.00 5.13 H new ATOM 0 HA TRP A 49 20.678 10.944 -1.320 1.00 5.57 H new ATOM 0 HB2 TRP A 49 20.768 10.437 0.971 1.00 6.75 H new ATOM 0 HB3 TRP A 49 19.217 10.570 1.064 1.00 6.75 H new ATOM 0 HD1 TRP A 49 17.784 8.503 0.152 1.00 8.48 H new ATOM 0 HE1 TRP A 49 18.322 6.213 -0.373 1.00 9.53 H new ATOM 0 HE3 TRP A 49 22.674 8.853 0.026 1.00 9.49 H new ATOM 0 HZ2 TRP A 49 20.613 4.709 -0.797 1.00 10.21 H new ATOM 0 HZ3 TRP A 49 23.937 6.958 -0.442 1.00 9.85 H new ATOM 0 HH2 TRP A 49 22.913 4.919 -0.846 1.00 10.10 H new ATOM 386 N CYS A 50 18.623 10.570 -2.670 1.00 6.06 N ATOM 387 CA CYS A 50 17.412 10.449 -3.469 1.00 6.35 C ATOM 388 C CYS A 50 16.964 9.006 -3.608 1.00 7.09 C ATOM 389 O CYS A 50 17.789 8.099 -3.719 1.00 7.66 O ATOM 390 CB CYS A 50 17.633 10.994 -4.877 1.00 6.76 C ATOM 391 SG CYS A 50 18.119 12.739 -5.043 1.00 7.15 S ATOM 0 H CYS A 50 19.326 10.238 -3.038 1.00 6.06 H new ATOM 0 HA CYS A 50 16.731 10.959 -3.004 1.00 6.35 H new ATOM 0 HB2 CYS A 50 18.316 10.452 -5.303 1.00 6.76 H new ATOM 0 HB3 CYS A 50 16.814 10.864 -5.379 1.00 6.76 H new ATOM 392 N ILE A 51 15.649 8.812 -3.624 1.00 6.84 N ATOM 393 CA ILE A 51 15.059 7.491 -3.781 1.00 7.45 C ATOM 394 C ILE A 51 14.614 7.333 -5.236 1.00 7.67 C ATOM 395 O ILE A 51 13.858 8.155 -5.757 1.00 7.37 O ATOM 396 CB ILE A 51 13.830 7.310 -2.854 1.00 8.20 C ATOM 397 CG1 ILE A 51 14.247 7.482 -1.391 1.00 11.07 C ATOM 398 CG2 ILE A 51 13.208 5.937 -3.071 1.00 9.02 C ATOM 399 CD1 ILE A 51 15.263 6.467 -0.912 1.00 13.25 C ATOM 0 H ILE A 51 15.074 9.446 -3.544 1.00 6.84 H new ATOM 0 HA ILE A 51 15.719 6.822 -3.542 1.00 7.45 H new ATOM 0 HB ILE A 51 13.169 7.986 -3.070 1.00 8.20 H new ATOM 0 HG12 ILE A 51 14.613 8.372 -1.272 1.00 11.07 H new ATOM 0 HG13 ILE A 51 13.457 7.423 -0.831 1.00 11.07 H new ATOM 0 HG21 ILE A 51 12.440 5.833 -2.487 1.00 9.02 H new ATOM 0 HG22 ILE A 51 12.925 5.852 -3.995 1.00 9.02 H new ATOM 0 HG23 ILE A 51 13.862 5.250 -2.870 1.00 9.02 H new ATOM 0 HD11 ILE A 51 15.478 6.638 0.018 1.00 13.25 H new ATOM 0 HD12 ILE A 51 14.895 5.574 -1.000 1.00 13.25 H new ATOM 0 HD13 ILE A 51 16.069 6.538 -1.448 1.00 13.25 H new ATOM 400 N GLU A 52 15.106 6.282 -5.884 1.00 8.11 N ATOM 401 CA GLU A 52 14.779 5.977 -7.277 1.00 8.62 C ATOM 402 C GLU A 52 15.051 7.124 -8.247 1.00 7.15 C ATOM 403 O GLU A 52 14.162 7.573 -8.975 1.00 7.67 O ATOM 404 CB GLU A 52 13.318 5.532 -7.400 1.00 11.49 C ATOM 405 CG GLU A 52 12.967 4.331 -6.535 1.00 16.58 C ATOM 406 CD GLU A 52 11.665 3.669 -6.950 1.00 19.26 C ATOM 407 OE1 GLU A 52 10.683 4.390 -7.218 1.00 22.60 O ATOM 408 OE2 GLU A 52 11.626 2.423 -7.001 1.00 24.01 O ATOM 0 H GLU A 52 15.646 5.718 -5.524 1.00 8.11 H new ATOM 0 HA GLU A 52 15.374 5.255 -7.532 1.00 8.62 H new ATOM 0 HB2 GLU A 52 12.741 6.274 -7.158 1.00 11.49 H new ATOM 0 HB3 GLU A 52 13.131 5.318 -8.327 1.00 11.49 H new ATOM 0 HG2 GLU A 52 13.686 3.681 -6.584 1.00 16.58 H new ATOM 0 HG3 GLU A 52 12.901 4.612 -5.609 1.00 16.58 H new ATOM 409 N LEU A 53 16.295 7.585 -8.257 1.00 6.76 N ATOM 410 CA LEU A 53 16.713 8.663 -9.143 1.00 6.83 C ATOM 411 C LEU A 53 17.030 8.055 -10.510 1.00 6.32 C ATOM 412 O LEU A 53 17.818 7.116 -10.601 1.00 7.35 O ATOM 413 CB LEU A 53 17.961 9.335 -8.575 1.00 7.56 C ATOM 414 CG LEU A 53 18.521 10.540 -9.328 1.00 8.56 C ATOM 415 CD1 LEU A 53 17.562 11.713 -9.203 1.00 9.01 C ATOM 416 CD2 LEU A 53 19.879 10.904 -8.747 1.00 8.64 C ATOM 0 H LEU A 53 16.921 7.282 -7.751 1.00 6.76 H new ATOM 0 HA LEU A 53 16.011 9.327 -9.225 1.00 6.83 H new ATOM 0 HB2 LEU A 53 17.763 9.615 -7.668 1.00 7.56 H new ATOM 0 HB3 LEU A 53 18.661 8.666 -8.519 1.00 7.56 H new ATOM 0 HG LEU A 53 18.624 10.322 -10.268 1.00 8.56 H new ATOM 0 HD11 LEU A 53 17.920 12.477 -9.682 1.00 9.01 H new ATOM 0 HD12 LEU A 53 16.702 11.470 -9.580 1.00 9.01 H new ATOM 0 HD13 LEU A 53 17.451 11.942 -8.267 1.00 9.01 H new ATOM 0 HD21 LEU A 53 20.240 11.669 -9.222 1.00 8.64 H new ATOM 0 HD22 LEU A 53 19.781 11.124 -7.807 1.00 8.64 H new ATOM 0 HD23 LEU A 53 20.484 10.151 -8.841 1.00 8.64 H new ATOM 417 N PRO A 54 16.412 8.574 -11.587 1.00 7.20 N ATOM 418 CA PRO A 54 16.649 8.061 -12.943 1.00 8.40 C ATOM 419 C PRO A 54 18.128 8.135 -13.320 1.00 7.90 C ATOM 420 O PRO A 54 18.828 9.074 -12.932 1.00 7.60 O ATOM 421 CB PRO A 54 15.774 8.963 -13.810 1.00 8.91 C ATOM 422 CG PRO A 54 14.640 9.306 -12.891 1.00 10.34 C ATOM 423 CD PRO A 54 15.359 9.605 -11.597 1.00 7.47 C ATOM 0 HA PRO A 54 16.427 7.122 -13.046 1.00 8.40 H new ATOM 0 HB2 PRO A 54 16.252 9.754 -14.103 1.00 8.91 H new ATOM 0 HB3 PRO A 54 15.465 8.506 -14.608 1.00 8.91 H new ATOM 0 HG2 PRO A 54 14.134 10.070 -13.209 1.00 10.34 H new ATOM 0 HG3 PRO A 54 14.015 8.571 -12.797 1.00 10.34 H new ATOM 0 HD2 PRO A 54 15.729 10.502 -11.586 1.00 7.47 H new ATOM 0 HD3 PRO A 54 14.771 9.531 -10.829 1.00 7.47 H new ATOM 424 N ASP A 55 18.596 7.160 -14.097 1.00 8.70 N ATOM 425 CA ASP A 55 20.004 7.104 -14.466 1.00 8.71 C ATOM 426 C ASP A 55 20.533 8.097 -15.497 1.00 8.57 C ATOM 427 O ASP A 55 21.649 7.938 -15.992 1.00 9.91 O ATOM 428 CB ASP A 55 20.391 5.671 -14.862 1.00 10.78 C ATOM 429 CG ASP A 55 19.735 5.208 -16.146 1.00 11.78 C ATOM 430 OD1 ASP A 55 18.846 5.908 -16.671 1.00 14.52 O ATOM 431 OD2 ASP A 55 20.117 4.121 -16.630 1.00 17.04 O ATOM 0 H ASP A 55 18.115 6.524 -14.419 1.00 8.70 H new ATOM 0 HA ASP A 55 20.444 7.396 -13.652 1.00 8.71 H new ATOM 0 HB2 ASP A 55 21.355 5.618 -14.961 1.00 10.78 H new ATOM 0 HB3 ASP A 55 20.146 5.066 -14.144 1.00 10.78 H new ATOM 432 N ASN A 56 19.746 9.115 -15.835 1.00 7.32 N ATOM 433 CA ASN A 56 20.250 10.127 -16.752 1.00 7.26 C ATOM 434 C ASN A 56 20.767 11.279 -15.885 1.00 8.65 C ATOM 435 O ASN A 56 21.321 12.252 -16.387 1.00 8.40 O ATOM 436 CB ASN A 56 19.163 10.603 -17.729 1.00 8.02 C ATOM 437 CG ASN A 56 18.007 11.295 -17.044 1.00 8.36 C ATOM 438 OD1 ASN A 56 17.404 10.754 -16.118 1.00 9.51 O ATOM 439 ND2 ASN A 56 17.674 12.496 -17.513 1.00 8.64 N ATOM 0 H ASN A 56 18.942 9.235 -15.554 1.00 7.32 H new ATOM 0 HA ASN A 56 20.958 9.764 -17.307 1.00 7.26 H new ATOM 0 HB2 ASN A 56 19.559 11.210 -18.374 1.00 8.02 H new ATOM 0 HB3 ASN A 56 18.827 9.841 -18.226 1.00 8.02 H new ATOM 0 HD21 ASN A 56 17.014 12.925 -17.167 1.00 8.64 H new ATOM 0 HD22 ASN A 56 18.119 12.843 -18.162 1.00 8.64 H new ATOM 440 N VAL A 57 20.590 11.139 -14.571 1.00 7.76 N ATOM 441 CA VAL A 57 21.043 12.132 -13.597 1.00 7.88 C ATOM 442 C VAL A 57 22.207 11.521 -12.810 1.00 7.61 C ATOM 443 O VAL A 57 22.141 10.366 -12.387 1.00 8.16 O ATOM 444 CB VAL A 57 19.905 12.513 -12.629 1.00 7.53 C ATOM 445 CG1 VAL A 57 20.391 13.553 -11.633 1.00 8.10 C ATOM 446 CG2 VAL A 57 18.723 13.050 -13.416 1.00 8.84 C ATOM 0 H VAL A 57 20.200 10.459 -14.217 1.00 7.76 H new ATOM 0 HA VAL A 57 21.323 12.938 -14.059 1.00 7.88 H new ATOM 0 HB VAL A 57 19.626 11.724 -12.139 1.00 7.53 H new ATOM 0 HG11 VAL A 57 19.668 13.786 -11.029 1.00 8.10 H new ATOM 0 HG12 VAL A 57 21.133 13.192 -11.124 1.00 8.10 H new ATOM 0 HG13 VAL A 57 20.682 14.346 -12.109 1.00 8.10 H new ATOM 0 HG21 VAL A 57 18.009 13.289 -12.805 1.00 8.84 H new ATOM 0 HG22 VAL A 57 18.997 13.835 -13.916 1.00 8.84 H new ATOM 0 HG23 VAL A 57 18.408 12.370 -14.031 1.00 8.84 H new ATOM 447 N PRO A 58 23.285 12.291 -12.601 1.00 8.71 N ATOM 448 CA PRO A 58 24.470 11.823 -11.874 1.00 8.99 C ATOM 449 C PRO A 58 24.276 11.487 -10.402 1.00 8.72 C ATOM 450 O PRO A 58 23.433 12.068 -9.722 1.00 8.09 O ATOM 451 CB PRO A 58 25.465 12.980 -12.029 1.00 10.30 C ATOM 452 CG PRO A 58 24.933 13.790 -13.171 1.00 10.99 C ATOM 453 CD PRO A 58 23.451 13.695 -13.009 1.00 10.76 C ATOM 0 HA PRO A 58 24.756 10.973 -12.243 1.00 8.99 H new ATOM 0 HB2 PRO A 58 25.520 13.509 -11.218 1.00 10.30 H new ATOM 0 HB3 PRO A 58 26.359 12.653 -12.215 1.00 10.30 H new ATOM 0 HG2 PRO A 58 25.238 14.710 -13.129 1.00 10.99 H new ATOM 0 HG3 PRO A 58 25.222 13.434 -14.026 1.00 10.99 H new ATOM 0 HD2 PRO A 58 23.118 14.311 -12.338 1.00 10.76 H new ATOM 0 HD3 PRO A 58 22.981 13.893 -13.834 1.00 10.76 H new ATOM 454 N ILE A 59 25.076 10.542 -9.923 1.00 8.21 N ATOM 455 CA ILE A 59 25.072 10.170 -8.515 1.00 8.29 C ATOM 456 C ILE A 59 26.531 10.212 -8.087 1.00 8.38 C ATOM 457 O ILE A 59 27.436 10.180 -8.928 1.00 8.57 O ATOM 458 CB ILE A 59 24.514 8.749 -8.252 1.00 9.10 C ATOM 459 CG1 ILE A 59 25.342 7.705 -8.999 1.00 10.13 C ATOM 460 CG2 ILE A 59 23.043 8.693 -8.634 1.00 9.98 C ATOM 461 CD1 ILE A 59 25.024 6.280 -8.596 1.00 12.31 C ATOM 0 H ILE A 59 25.635 10.100 -10.404 1.00 8.21 H new ATOM 0 HA ILE A 59 24.497 10.776 -8.022 1.00 8.29 H new ATOM 0 HB ILE A 59 24.582 8.544 -7.306 1.00 9.10 H new ATOM 0 HG12 ILE A 59 25.192 7.805 -9.952 1.00 10.13 H new ATOM 0 HG13 ILE A 59 26.284 7.876 -8.841 1.00 10.13 H new ATOM 0 HG21 ILE A 59 22.699 7.802 -8.467 1.00 9.98 H new ATOM 0 HG22 ILE A 59 22.546 9.335 -8.104 1.00 9.98 H new ATOM 0 HG23 ILE A 59 22.945 8.906 -9.575 1.00 9.98 H new ATOM 0 HD11 ILE A 59 25.580 5.668 -9.103 1.00 12.31 H new ATOM 0 HD12 ILE A 59 25.198 6.165 -7.649 1.00 12.31 H new ATOM 0 HD13 ILE A 59 24.090 6.093 -8.777 1.00 12.31 H new ATOM 462 N ARG A 60 26.763 10.302 -6.785 1.00 6.98 N ATOM 463 CA ARG A 60 28.120 10.343 -6.266 1.00 7.50 C ATOM 464 C ARG A 60 28.721 8.950 -6.375 1.00 7.86 C ATOM 465 O ARG A 60 28.175 7.987 -5.842 1.00 9.11 O ATOM 466 CB ARG A 60 28.106 10.794 -4.803 1.00 6.89 C ATOM 467 CG ARG A 60 29.479 10.924 -4.156 1.00 8.70 C ATOM 468 CD ARG A 60 30.290 12.043 -4.788 1.00 9.34 C ATOM 469 NE ARG A 60 31.357 12.520 -3.909 1.00 10.31 N ATOM 470 CZ ARG A 60 32.482 11.859 -3.650 1.00 12.38 C ATOM 471 NH1 ARG A 60 32.712 10.675 -4.201 1.00 12.11 N ATOM 472 NH2 ARG A 60 33.383 12.389 -2.832 1.00 13.45 N ATOM 0 H ARG A 60 26.148 10.341 -6.185 1.00 6.98 H new ATOM 0 HA ARG A 60 28.651 10.973 -6.777 1.00 7.50 H new ATOM 0 HB2 ARG A 60 27.655 11.651 -4.747 1.00 6.89 H new ATOM 0 HB3 ARG A 60 27.580 10.162 -4.289 1.00 6.89 H new ATOM 0 HG2 ARG A 60 29.376 11.094 -3.207 1.00 8.70 H new ATOM 0 HG3 ARG A 60 29.959 10.086 -4.243 1.00 8.70 H new ATOM 0 HD2 ARG A 60 30.676 11.729 -5.621 1.00 9.34 H new ATOM 0 HD3 ARG A 60 29.701 12.782 -5.009 1.00 9.34 H new ATOM 0 HE ARG A 60 31.249 13.285 -3.531 1.00 10.31 H new ATOM 0 HH11 ARG A 60 32.131 10.327 -4.731 1.00 12.11 H new ATOM 0 HH12 ARG A 60 33.442 10.255 -4.028 1.00 12.11 H new ATOM 0 HH21 ARG A 60 33.238 13.156 -2.472 1.00 13.45 H new ATOM 0 HH22 ARG A 60 34.112 11.965 -2.662 1.00 13.45 H new ATOM 473 N VAL A 61 29.837 8.849 -7.088 1.00 7.93 N ATOM 474 CA VAL A 61 30.518 7.571 -7.257 1.00 7.62 C ATOM 475 C VAL A 61 31.897 7.646 -6.609 1.00 8.35 C ATOM 476 O VAL A 61 32.383 8.736 -6.289 1.00 9.01 O ATOM 477 CB VAL A 61 30.676 7.207 -8.754 1.00 7.27 C ATOM 478 CG1 VAL A 61 29.304 7.125 -9.408 1.00 9.25 C ATOM 479 CG2 VAL A 61 31.551 8.232 -9.458 1.00 7.71 C ATOM 0 H VAL A 61 30.218 9.511 -7.483 1.00 7.93 H new ATOM 0 HA VAL A 61 29.981 6.883 -6.833 1.00 7.62 H new ATOM 0 HB VAL A 61 31.109 6.342 -8.829 1.00 7.27 H new ATOM 0 HG11 VAL A 61 29.405 6.897 -10.345 1.00 9.25 H new ATOM 0 HG12 VAL A 61 28.774 6.443 -8.965 1.00 9.25 H new ATOM 0 HG13 VAL A 61 28.857 7.982 -9.331 1.00 9.25 H new ATOM 0 HG21 VAL A 61 31.642 7.992 -10.394 1.00 7.71 H new ATOM 0 HG22 VAL A 61 31.143 9.109 -9.387 1.00 7.71 H new ATOM 0 HG23 VAL A 61 32.427 8.249 -9.043 1.00 7.71 H new ATOM 480 N PRO A 62 32.542 6.488 -6.392 1.00 7.48 N ATOM 481 CA PRO A 62 33.870 6.480 -5.775 1.00 8.56 C ATOM 482 C PRO A 62 34.826 7.401 -6.519 1.00 8.91 C ATOM 483 O PRO A 62 34.815 7.465 -7.752 1.00 10.13 O ATOM 484 CB PRO A 62 34.279 5.014 -5.862 1.00 9.20 C ATOM 485 CG PRO A 62 32.977 4.308 -5.716 1.00 9.18 C ATOM 486 CD PRO A 62 32.068 5.112 -6.618 1.00 9.30 C ATOM 0 HA PRO A 62 33.880 6.811 -4.863 1.00 8.56 H new ATOM 0 HB2 PRO A 62 34.709 4.808 -6.707 1.00 9.20 H new ATOM 0 HB3 PRO A 62 34.903 4.771 -5.160 1.00 9.20 H new ATOM 0 HG2 PRO A 62 33.035 3.381 -5.995 1.00 9.18 H new ATOM 0 HG3 PRO A 62 32.667 4.308 -4.797 1.00 9.18 H new ATOM 0 HD2 PRO A 62 32.154 4.847 -7.547 1.00 9.30 H new ATOM 0 HD3 PRO A 62 31.134 5.007 -6.378 1.00 9.30 H new ATOM 487 N GLY A 63 35.654 8.109 -5.759 1.00 8.45 N ATOM 488 CA GLY A 63 36.592 9.042 -6.348 1.00 9.62 C ATOM 489 C GLY A 63 36.474 10.371 -5.632 1.00 9.37 C ATOM 490 O GLY A 63 35.960 10.433 -4.515 1.00 11.03 O ATOM 0 H GLY A 63 35.685 8.061 -4.901 1.00 8.45 H new ATOM 0 HA2 GLY A 63 37.497 8.700 -6.274 1.00 9.62 H new ATOM 0 HA3 GLY A 63 36.407 9.152 -7.294 1.00 9.62 H new ATOM 491 N LYS A 64 36.930 11.442 -6.267 1.00 9.52 N ATOM 492 CA LYS A 64 36.866 12.748 -5.631 1.00 9.15 C ATOM 493 C LYS A 64 35.884 13.705 -6.281 1.00 9.44 C ATOM 494 O LYS A 64 35.429 13.500 -7.410 1.00 9.44 O ATOM 495 CB LYS A 64 38.252 13.399 -5.630 1.00 10.41 C ATOM 496 CG LYS A 64 38.762 13.771 -7.017 1.00 12.11 C ATOM 497 CD LYS A 64 40.162 14.378 -6.974 1.00 14.45 C ATOM 498 CE LYS A 64 40.184 15.708 -6.237 1.00 16.25 C ATOM 499 NZ LYS A 64 41.543 16.330 -6.244 1.00 17.02 N ATOM 0 H LYS A 64 37.275 11.435 -7.055 1.00 9.52 H new ATOM 0 HA LYS A 64 36.551 12.584 -4.728 1.00 9.15 H new ATOM 0 HB2 LYS A 64 38.224 14.198 -5.081 1.00 10.41 H new ATOM 0 HB3 LYS A 64 38.884 12.792 -5.215 1.00 10.41 H new ATOM 0 HG2 LYS A 64 38.771 12.980 -7.579 1.00 12.11 H new ATOM 0 HG3 LYS A 64 38.150 14.403 -7.426 1.00 12.11 H new ATOM 0 HD2 LYS A 64 40.769 13.758 -6.540 1.00 14.45 H new ATOM 0 HD3 LYS A 64 40.486 14.505 -7.879 1.00 14.45 H new ATOM 0 HE2 LYS A 64 39.549 16.315 -6.648 1.00 16.25 H new ATOM 0 HE3 LYS A 64 39.895 15.574 -5.321 1.00 16.25 H new ATOM 0 HZ1 LYS A 64 41.629 16.863 -5.537 1.00 17.02 H new ATOM 0 HZ2 LYS A 64 42.162 15.691 -6.211 1.00 17.02 H new ATOM 0 HZ3 LYS A 64 41.648 16.806 -6.989 1.00 17.02 H new ATOM 500 N CYS A 65 35.545 14.747 -5.532 1.00 9.02 N ATOM 501 CA CYS A 65 34.678 15.803 -6.027 1.00 9.46 C ATOM 502 C CYS A 65 35.675 16.700 -6.750 1.00 10.63 C ATOM 503 O CYS A 65 36.586 17.254 -6.132 1.00 11.47 O ATOM 504 CB CYS A 65 34.016 16.531 -4.853 1.00 8.79 C ATOM 505 SG CYS A 65 33.492 18.256 -5.136 1.00 10.46 S ATOM 0 H CYS A 65 35.812 14.860 -4.722 1.00 9.02 H new ATOM 0 HA CYS A 65 33.948 15.502 -6.591 1.00 9.46 H new ATOM 0 HB2 CYS A 65 33.237 16.020 -4.582 1.00 8.79 H new ATOM 0 HB3 CYS A 65 34.635 16.523 -4.106 1.00 8.79 H new ATOM 506 N HIS A 66 35.520 16.812 -8.065 1.00 11.96 N ATOM 507 CA HIS A 66 36.433 17.606 -8.875 1.00 13.68 C ATOM 508 C HIS A 66 35.726 18.704 -9.662 1.00 15.44 C ATOM 509 O HIS A 66 35.269 19.669 -9.019 1.00 16.28 O ATOM 510 CB HIS A 66 37.198 16.676 -9.823 1.00 14.87 C ATOM 511 CG HIS A 66 36.326 15.687 -10.536 1.00 14.45 C ATOM 512 ND1 HIS A 66 35.464 16.047 -11.550 1.00 17.30 N ATOM 513 CD2 HIS A 66 36.171 14.352 -10.368 1.00 15.31 C ATOM 514 CE1 HIS A 66 34.816 14.977 -11.976 1.00 16.34 C ATOM 515 NE2 HIS A 66 35.226 13.935 -11.275 1.00 16.04 N ATOM 516 OXT HIS A 66 35.633 18.586 -10.903 1.00 17.43 O ATOM 0 H HIS A 66 34.888 16.433 -8.509 1.00 11.96 H new ATOM 0 HA HIS A 66 37.048 18.055 -8.274 1.00 13.68 H new ATOM 0 HB2 HIS A 66 37.667 17.213 -10.480 1.00 14.87 H new ATOM 0 HB3 HIS A 66 37.871 16.195 -9.317 1.00 14.87 H new ATOM 0 HD1 HIS A 66 35.364 16.844 -11.857 1.00 17.30 H new ATOM 0 HD2 HIS A 66 36.620 13.817 -9.754 1.00 15.31 H new ATOM 0 HE1 HIS A 66 34.180 14.960 -12.654 1.00 16.34 H new TER 517 HIS A 66 HETATM 518 O HOH A 67 12.169 14.994 2.965 1.00 10.23 O HETATM 519 O HOH A 68 23.805 14.841 -2.791 1.00 7.83 O HETATM 520 O HOH A 69 11.727 7.632 -10.177 1.00 14.80 O HETATM 521 O HOH A 70 25.896 7.765 -3.871 1.00 13.18 O HETATM 522 O HOH A 71 15.668 22.283 -3.600 1.00 16.10 O HETATM 523 O HOH A 72 33.823 5.295 -2.259 1.00 11.78 O HETATM 524 O HOH A 73 34.976 9.906 -1.851 1.00 13.08 O HETATM 525 O HOH A 74 12.542 9.798 1.106 1.00 14.58 O HETATM 526 O HOH A 75 7.585 12.082 -6.320 1.00 17.67 O HETATM 527 O HOH A 76 16.690 22.894 -8.036 1.00 19.63 O HETATM 528 O HOH A 77 36.147 14.696 -2.654 1.00 15.70 O HETATM 529 O HOH A 78 26.947 9.021 -11.816 1.00 20.11 O HETATM 530 O HOH A 79 29.286 11.428 -10.566 1.00 16.34 O HETATM 531 O HOH A 80 17.585 4.197 0.075 1.00 15.48 O HETATM 532 O HOH A 81 20.303 23.648 -5.391 1.00 16.18 O HETATM 533 O HOH A 82 22.917 17.238 -10.798 1.00 20.12 O HETATM 534 O HOH A 83 43.851 14.441 -6.106 1.00 22.34 O HETATM 535 O HOH A 84 9.960 7.229 -1.369 1.00 21.35 O HETATM 536 O HOH A 85 38.061 11.156 -8.896 1.00 24.83 O HETATM 537 O HOH A 86 16.665 5.380 2.560 1.00 25.86 O HETATM 538 O HOH A 87 15.619 14.447 9.676 1.00 20.50 O HETATM 539 O HOH A 88 9.321 18.563 -2.301 1.00 22.95 O HETATM 540 O HOH A 89 31.238 15.302 -2.560 1.00 18.82 O HETATM 541 O HOH A 90 14.713 19.391 7.761 1.00 21.00 O HETATM 542 O HOH A 91 19.087 1.414 -5.444 1.00 23.46 O HETATM 543 O HOH A 92 27.853 5.343 -5.798 1.00 24.51 O HETATM 544 O HOH A 93 29.653 15.819 2.214 1.00 24.55 O HETATM 545 O HOH A 94 9.270 12.823 -9.466 1.00 26.03 O HETATM 546 O HOH A 95 37.751 16.645 -3.419 1.00 26.81 O HETATM 547 O HOH A 96 12.902 17.915 8.746 1.00 25.22 O HETATM 548 O HOH A 97 29.219 13.567 -12.191 1.00 22.08 O HETATM 549 O HOH A 98 25.116 6.885 2.821 1.00 22.89 O HETATM 550 O HOH A 99 18.395 20.451 -10.164 1.00 23.67 O HETATM 551 O HOH A 100 34.024 5.295 -9.544 1.00 27.99 O HETATM 552 O HOH A 101 29.553 4.803 -4.012 1.00 24.48 O HETATM 553 O HOH A 102 17.111 16.276 -14.459 1.00 26.91 O HETATM 554 O HOH A 103 15.994 2.441 -6.407 1.00 26.61 O HETATM 555 O HOH A 104 35.660 8.938 -10.036 1.00 30.02 O HETATM 556 O HOH A 105 30.742 18.038 0.440 1.00 29.20 O HETATM 557 O HOH A 106 27.237 22.044 -8.551 1.00 22.18 O HETATM 558 O HOH A 107 23.470 21.144 7.451 1.00 25.81 O HETATM 559 O HOH A 108 13.915 2.157 -3.216 1.00 27.16 O HETATM 560 O HOH A 109 22.827 7.993 6.504 1.00 33.59 O HETATM 561 O HOH A 110 9.821 19.114 -7.114 1.00 30.57 O HETATM 562 O HOH A 111 15.469 12.073 -14.535 1.00 23.02 O HETATM 563 O HOH A 112 34.240 17.747 -13.859 1.00 31.11 O HETATM 564 O HOH A 113 21.499 2.294 -2.334 1.00 31.65 O HETATM 565 O HOH A 114 32.023 13.653 -13.094 1.00 38.72 O HETATM 566 O HOH A 115 20.789 6.355 2.925 1.00 30.63 O HETATM 567 O HOH A 116 10.634 23.572 -6.931 1.00 30.94 O HETATM 568 O HOH A 117 31.461 14.360 -0.081 1.00 39.14 O HETATM 569 O HOH A 118 30.440 16.365 4.425 1.00 33.30 O HETATM 570 O HOH A 119 20.345 21.885 9.418 1.00 28.33 O HETATM 571 O HOH A 120 34.450 10.969 -11.299 1.00 28.86 O HETATM 572 O HOH A 121 28.840 14.154 8.354 1.00 39.82 O HETATM 573 O HOH A 122 25.386 6.407 -12.747 1.00 30.13 O HETATM 574 O HOH A 123 22.481 22.237 -9.936 1.00 30.37 O HETATM 575 O HOH A 124 30.638 7.906 7.170 1.00 39.55 O HETATM 576 O HOH A 125 17.492 22.866 -5.538 1.00 23.02 O HETATM 577 O HOH A 126 5.611 10.990 -7.682 1.00 20.00 O HETATM 578 O HOH A 127 25.400 20.451 9.188 1.00 26.51 O HETATM 579 O HOH A 128 33.029 16.374 3.950 1.00 29.27 O HETATM 580 O HOH A 129 14.226 24.288 -1.852 1.00 27.96 O HETATM 581 O HOH A 130 29.282 17.974 7.266 1.00 34.50 O HETATM 582 O HOH A 131 11.106 5.452 0.659 1.00 28.61 O HETATM 583 O HOH A 132 8.021 16.750 -4.674 1.00 36.02 O HETATM 584 O HOH A 133 11.424 25.383 0.571 1.00 37.28 O HETATM 585 O HOH A 134 25.681 3.710 -5.562 1.00 38.63 O HETATM 586 O HOH A 135 23.297 17.295 -13.375 1.00 36.80 O HETATM 587 O HOH A 136 30.196 18.190 -2.312 1.00 41.02 O HETATM 588 O HOH A 137 34.444 6.898 -12.475 1.00 32.35 O HETATM 589 O HOH A 138 23.686 3.896 -3.308 1.00 37.32 O HETATM 590 O HOH A 139 26.251 17.685 8.195 1.00 32.99 O HETATM 591 O HOH A 140 19.977 20.251 12.171 1.00 42.05 O HETATM 592 O HOH A 141 15.020 17.807 -14.729 1.00 37.70 O HETATM 593 O HOH A 142 28.225 13.272 10.352 1.00 40.95 O HETATM 594 O HOH A 143 30.191 9.846 -12.749 1.00 30.64 O HETATM 595 O HOH A 144 20.862 0.149 -7.161 1.00 30.33 O HETATM 596 O HOH A 145 17.915 0.638 -2.588 1.00 35.91 O HETATM 597 O HOH A 146 26.941 3.976 -10.844 1.00 43.53 O HETATM 598 O HOH A 147 10.079 0.586 -8.093 1.00 46.78 O HETATM 599 O HOH A 148 21.780 22.313 -12.503 1.00 41.15 O HETATM 600 O HOH A 149 32.325 17.221 -1.813 1.00 43.82 O HETATM 601 O HOH A 150 8.857 21.358 -4.507 1.00 43.99 O CONECT 109 505 CONECT 143 294 CONECT 194 371 CONECT 224 391 CONECT 294 143 CONECT 371 194 CONECT 391 224 CONECT 505 109 END