USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER TOXIN 09-MAY-04 1T7B TITLE CRYSTAL STRUCTURE OF MUTANT LYS8GLN 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 BMK M1 MUTANT, SCORPION TOXIN, BUTHUS MARTENSII KARSCH 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 1T7B 1 VERSN REVDAT 1 07-SEP-04 1T7B 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. 1.85 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) : 1.85 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 550329.310 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.6 REMARK 3 NUMBER OF REFLECTIONS : 4831 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) : 0.170 REMARK 3 FREE R VALUE : 0.196 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 8.500 REMARK 3 FREE R VALUE TEST SET COUNT : 401 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.010 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) : 1.85 REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 649 REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 9.50 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 : 517 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 50 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 15.40 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 19.00 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -2.11000 REMARK 3 B22 (A**2) : 1.77000 REMARK 3 B33 (A**2) : 0.34000 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) : 0.17 REMARK 3 ESD FROM SIGMAA (A) : 0.15 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) : 0.19 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.18 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.008 REMARK 3 BOND ANGLES (DEGREES) : 1.50 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 26.30 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.06 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) : 1.350 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.100 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 2.060 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.980 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.33 REMARK 3 BSOL : 32.81 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 1T7B 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 RCSB022402. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 08-OCT-02 REMARK 200 TEMPERATURE (KELVIN) : 293 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : SEALED TUBE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : SIEMENS REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4831 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.850 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 (%) : 97.6 REMARK 200 DATA REDUNDANCY : 5.800 REMARK 200 R MERGE (I) : 0.08300 REMARK 200 R SYM (I) : 0.08300 REMARK 200 FOR THE DATA SET : 22.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.92 REMARK 200 COMPLETENESS FOR SHELL (%) : 93.8 REMARK 200 DATA REDUNDANCY IN SHELL : 4.70 REMARK 200 R MERGE FOR SHELL (I) : 0.28300 REMARK 200 R SYM FOR SHELL (I) : 0.28300 REMARK 200 FOR SHELL : 6.000 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): 1.80 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG8000, SODIUM CACODYLATE, REMARK 280 AMMONIUM SULFATE, PH 6.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 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 23.79450 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 22.02800 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 23.79450 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 22.02800 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: 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 SER A 33 -179.47 -170.26 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: 1T7A RELATED DB: PDB REMARK 900 THE SAME PROTEIN, K8D MUTANT REMARK 900 RELATED ID: 1T7E RELATED DB: PDB REMARK 900 THE SAME PROTEIN, P9S MUTANT DBREF 1T7B A 1 64 UNP P45697 SCX1_MESMA 20 83 SEQADV 1T7B ASN A 65 UNP P45697 CLONING ARTIFACT SEQADV 1T7B SER A 66 UNP P45697 CLONING ARTIFACT SEQADV 1T7B GLN A 8 UNP P45697 LYS 27 ENGINEERED SEQRES 1 A 66 ASN SER VAL ARG ASP ALA TYR ILE ALA GLN 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 *50(H2 O) HELIX 1 1 ARG A 18 ASN A 29 1 12 SHEET 1 A 3 VAL A 1 TYR A 5 0 SHEET 2 A 3 GLY A 45 PRO A 52 -1 O CYS A 48 N ALA A 4 SHEET 3 A 3 SER A 33 GLN A 37 -1 N TYR A 35 O TRP A 47 SHEET 1 B 2 ALA A 7 GLN A 8 0 SHEET 2 B 2 CYS A 12 VAL A 13 -1 O CYS A 12 N GLN A 8 SSBOND *** CYS A 12 CYS A 63 1555 1555 2.03 SSBOND *** CYS A 16 CYS A 36 1555 1555 2.03 SSBOND *** CYS A 22 CYS A 46 1555 1555 2.02 SSBOND *** CYS A 26 CYS A 48 1555 1555 2.02 CISPEP 1 PRO A 9 HIS A 10 0 0.00 CRYST1 47.589 44.056 25.510 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 0.021013 0.000000 0.000000 0.00000 SCALE2 0.000000 0.022698 0.000000 0.00000 SCALE3 0.000000 0.000000 0.039200 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 Single : A 5 TYR OH : rot -15:sc= 1.27 USER MOD Single : A 8 GLN : amide:sc= 1.15 X(o=1.1,f=0.7) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.255 K(o=0.26,f=-6.8!) USER MOD Single : A 14 TYR OH : rot 150:sc= 2.29 USER MOD Single : A 19 ASN : amide:sc= 1.57 K(o=1.6,f=-2.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.38 K(o=1.4,f=-2.4!) USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.99 USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= 1.18 (180deg=0.583) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.37) USER MOD Single : A 32 LYS NZ :NH3+ 157:sc= 0.527 (180deg=0.314) USER MOD Single : A 33 SER OG : rot 111:sc= 0.754 USER MOD Single : A 35 TYR OH : rot -108:sc= 1.57 USER MOD Single : A 37 GLN : amide:sc= 0.0414 X(o=0.041,f=-0.21) USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0382) USER MOD Single : A 42 TYR OH : rot 159:sc= 1.3 USER MOD Single : A 44 ASN : amide:sc= -6.45! K(o=-6.4!,f=0.49) USER MOD Single : A 54 ASN : amide:sc= 1.11 K(o=1.1,f=-2.9!) USER MOD Single : A 62 LYS NZ :NH3+ -147:sc= 0.993 (180deg=0.332) USER MOD Single : A 64 HIS : no HE2:sc= -1.85! C(o=-1.8!,f=-0.96!) USER MOD Single : A 65 ASN : amide:sc= -3.45! C(o=-3.5!,f=-3.1!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 65 20.860 -0.897 -12.766 1.00 51.62 N ATOM 2 CA ASN A 65 19.431 -0.892 -13.195 1.00 51.26 C ATOM 3 C ASN A 65 19.002 0.502 -13.667 1.00 49.78 C ATOM 4 O ASN A 65 19.837 1.404 -13.801 1.00 50.29 O ATOM 5 CB ASN A 65 18.541 -1.343 -12.031 1.00 53.33 C ATOM 6 CG ASN A 65 17.088 -1.502 -12.436 1.00 54.67 C ATOM 7 OD1 ASN A 65 16.759 -2.321 -13.299 1.00 54.77 O ATOM 8 ND2 ASN A 65 16.210 -0.714 -11.819 1.00 54.92 N ATOM 0 HA ASN A 65 19.333 -1.507 -13.938 1.00 51.26 H new ATOM 0 HB2 ASN A 65 18.871 -2.187 -11.684 1.00 53.33 H new ATOM 0 HB3 ASN A 65 18.604 -0.696 -11.311 1.00 53.33 H new ATOM 0 HD21 ASN A 65 15.375 -0.764 -12.017 1.00 54.92 H new ATOM 0 HD22 ASN A 65 16.478 -0.155 -11.223 1.00 54.92 H new ATOM 9 N SER A 66 17.703 0.674 -13.915 1.00 46.80 N ATOM 10 CA SER A 66 17.170 1.959 -14.362 1.00 43.24 C ATOM 11 C SER A 66 17.050 2.983 -13.233 1.00 40.01 C ATOM 12 O SER A 66 17.156 4.184 -13.475 1.00 39.22 O ATOM 13 CB SER A 66 15.804 1.770 -15.019 1.00 45.00 C ATOM 14 OG SER A 66 15.948 1.248 -16.327 1.00 47.76 O ATOM 0 H SER A 66 17.112 0.055 -13.830 1.00 46.80 H new ATOM 0 HA SER A 66 17.807 2.308 -15.005 1.00 43.24 H new ATOM 0 HB2 SER A 66 15.262 1.169 -14.484 1.00 45.00 H new ATOM 0 HB3 SER A 66 15.336 2.619 -15.054 1.00 45.00 H new ATOM 0 HG SER A 66 15.190 1.148 -16.674 1.00 47.76 H new ATOM 15 N VAL A 1 16.806 2.514 -12.012 1.00 35.05 N ATOM 16 CA VAL A 1 16.697 3.410 -10.869 1.00 30.92 C ATOM 17 C VAL A 1 17.601 2.945 -9.738 1.00 28.86 C ATOM 18 O VAL A 1 17.860 1.750 -9.585 1.00 26.68 O ATOM 19 CB VAL A 1 15.263 3.480 -10.305 1.00 31.01 C ATOM 20 CG1 VAL A 1 14.308 4.001 -11.361 1.00 29.66 C ATOM 21 CG2 VAL A 1 14.846 2.113 -9.781 1.00 30.56 C ATOM 0 H VAL A 1 16.701 1.681 -11.826 1.00 35.05 H new ATOM 0 HA VAL A 1 16.958 4.286 -11.194 1.00 30.92 H new ATOM 0 HB VAL A 1 15.236 4.102 -9.561 1.00 31.01 H new ATOM 0 HG11 VAL A 1 13.411 4.040 -10.995 1.00 29.66 H new ATOM 0 HG12 VAL A 1 14.584 4.889 -11.637 1.00 29.66 H new ATOM 0 HG13 VAL A 1 14.318 3.407 -12.128 1.00 29.66 H new ATOM 0 HG21 VAL A 1 13.944 2.163 -9.428 1.00 30.56 H new ATOM 0 HG22 VAL A 1 14.874 1.467 -10.504 1.00 30.56 H new ATOM 0 HG23 VAL A 1 15.454 1.837 -9.077 1.00 30.56 H new ATOM 22 N ARG A 2 18.077 3.894 -8.940 1.00 24.96 N ATOM 23 CA ARG A 2 18.930 3.554 -7.819 1.00 23.32 C ATOM 24 C ARG A 2 18.782 4.563 -6.689 1.00 21.34 C ATOM 25 O ARG A 2 18.417 5.706 -6.925 1.00 20.07 O ATOM 26 CB ARG A 2 20.401 3.484 -8.257 1.00 24.46 C ATOM 27 CG ARG A 2 20.981 4.755 -8.870 1.00 25.72 C ATOM 28 CD ARG A 2 20.767 4.798 -10.373 1.00 25.96 C ATOM 29 NE ARG A 2 21.851 5.483 -11.093 1.00 25.94 N ATOM 30 CZ ARG A 2 21.890 6.792 -11.339 1.00 26.01 C ATOM 31 NH1 ARG A 2 20.907 7.586 -10.924 1.00 24.34 N ATOM 32 NH2 ARG A 2 22.903 7.307 -12.033 1.00 26.20 N ATOM 0 H ARG A 2 17.917 4.734 -9.032 1.00 24.96 H new ATOM 0 HA ARG A 2 18.652 2.683 -7.496 1.00 23.32 H new ATOM 0 HB2 ARG A 2 20.938 3.245 -7.485 1.00 24.46 H new ATOM 0 HB3 ARG A 2 20.494 2.765 -8.901 1.00 24.46 H new ATOM 0 HG2 ARG A 2 20.567 5.531 -8.461 1.00 25.72 H new ATOM 0 HG3 ARG A 2 21.930 4.805 -8.676 1.00 25.72 H new ATOM 0 HD2 ARG A 2 20.686 3.891 -10.708 1.00 25.96 H new ATOM 0 HD3 ARG A 2 19.928 5.246 -10.562 1.00 25.96 H new ATOM 0 HE ARG A 2 22.507 5.004 -11.376 1.00 25.94 H new ATOM 0 HH11 ARG A 2 20.240 7.255 -10.493 1.00 24.34 H new ATOM 0 HH12 ARG A 2 20.938 8.430 -11.086 1.00 24.34 H new ATOM 0 HH21 ARG A 2 23.531 6.795 -12.322 1.00 26.20 H new ATOM 0 HH22 ARG A 2 22.929 8.152 -12.193 1.00 26.20 H new ATOM 33 N ASP A 3 19.030 4.119 -5.459 1.00 18.87 N ATOM 34 CA ASP A 3 18.968 5.004 -4.293 1.00 18.25 C ATOM 35 C ASP A 3 20.410 5.426 -4.073 1.00 16.87 C ATOM 36 O ASP A 3 21.284 4.565 -3.957 1.00 16.99 O ATOM 37 CB ASP A 3 18.496 4.255 -3.050 1.00 18.47 C ATOM 38 CG ASP A 3 17.045 3.791 -3.136 1.00 19.43 C ATOM 39 OD1 ASP A 3 16.341 4.047 -4.145 1.00 14.77 O ATOM 40 OD2 ASP A 3 16.615 3.161 -2.151 1.00 18.57 O ATOM 0 H ASP A 3 19.237 3.305 -5.276 1.00 18.87 H new ATOM 0 HA ASP A 3 18.353 5.740 -4.440 1.00 18.25 H new ATOM 0 HB2 ASP A 3 19.067 3.484 -2.909 1.00 18.47 H new ATOM 0 HB3 ASP A 3 18.599 4.830 -2.276 1.00 18.47 H new ATOM 41 N ALA A 4 20.679 6.726 -4.004 1.00 14.43 N ATOM 42 CA ALA A 4 22.058 7.173 -3.835 1.00 14.90 C ATOM 43 C ALA A 4 22.134 8.676 -3.618 1.00 14.44 C ATOM 44 O ALA A 4 21.116 9.362 -3.615 1.00 13.58 O ATOM 45 CB ALA A 4 22.876 6.810 -5.080 1.00 15.48 C ATOM 0 H ALA A 4 20.093 7.353 -4.052 1.00 14.43 H new ATOM 0 HA ALA A 4 22.419 6.729 -3.052 1.00 14.90 H new ATOM 0 HB1 ALA A 4 23.792 7.109 -4.964 1.00 15.48 H new ATOM 0 HB2 ALA A 4 22.863 5.848 -5.207 1.00 15.48 H new ATOM 0 HB3 ALA A 4 22.491 7.243 -5.858 1.00 15.48 H new ATOM 46 N TYR A 5 23.352 9.178 -3.441 1.00 12.98 N ATOM 47 CA TYR A 5 23.562 10.608 -3.265 1.00 12.60 C ATOM 48 C TYR A 5 23.509 11.205 -4.674 1.00 12.47 C ATOM 49 O TYR A 5 24.279 10.789 -5.541 1.00 13.20 O ATOM 50 CB TYR A 5 24.968 10.899 -2.711 1.00 11.88 C ATOM 51 CG TYR A 5 25.219 10.683 -1.234 1.00 12.20 C ATOM 52 CD1 TYR A 5 25.127 11.745 -0.323 1.00 13.33 C ATOM 53 CD2 TYR A 5 25.686 9.460 -0.761 1.00 13.91 C ATOM 54 CE1 TYR A 5 25.516 11.586 1.013 1.00 14.07 C ATOM 55 CE2 TYR A 5 26.071 9.294 0.561 1.00 13.85 C ATOM 56 CZ TYR A 5 25.998 10.355 1.443 1.00 15.42 C ATOM 57 OH TYR A 5 26.490 10.192 2.726 1.00 14.94 O ATOM 0 H TYR A 5 24.070 8.706 -3.420 1.00 12.98 H new ATOM 0 HA TYR A 5 22.902 10.970 -2.653 1.00 12.60 H new ATOM 0 HB2 TYR A 5 25.598 10.349 -3.201 1.00 11.88 H new ATOM 0 HB3 TYR A 5 25.180 11.823 -2.915 1.00 11.88 H new ATOM 0 HD1 TYR A 5 24.803 12.568 -0.610 1.00 13.33 H new ATOM 0 HD2 TYR A 5 25.741 8.738 -1.345 1.00 13.91 H new ATOM 0 HE1 TYR A 5 25.452 12.298 1.608 1.00 14.07 H new ATOM 0 HE2 TYR A 5 26.379 8.467 0.854 1.00 13.85 H new ATOM 0 HH TYR A 5 26.632 10.945 3.070 1.00 14.94 H new ATOM 58 N ILE A 6 22.624 12.164 -4.918 1.00 12.55 N ATOM 59 CA ILE A 6 22.597 12.794 -6.239 1.00 12.97 C ATOM 60 C ILE A 6 23.912 13.605 -6.320 1.00 14.33 C ATOM 61 O ILE A 6 24.414 14.074 -5.303 1.00 13.79 O ATOM 62 CB ILE A 6 21.334 13.705 -6.394 1.00 13.85 C ATOM 63 CG1 ILE A 6 21.337 14.395 -7.765 1.00 12.84 C ATOM 64 CG2 ILE A 6 21.257 14.711 -5.238 1.00 13.83 C ATOM 65 CD1 ILE A 6 19.966 15.002 -8.127 1.00 12.85 C ATOM 0 H ILE A 6 22.046 12.460 -4.354 1.00 12.55 H new ATOM 0 HA ILE A 6 22.538 12.146 -6.959 1.00 12.97 H new ATOM 0 HB ILE A 6 20.536 13.155 -6.351 1.00 13.85 H new ATOM 0 HG12 ILE A 6 22.008 15.095 -7.769 1.00 12.84 H new ATOM 0 HG13 ILE A 6 21.593 13.753 -8.446 1.00 12.84 H new ATOM 0 HG21 ILE A 6 20.471 15.269 -5.346 1.00 13.83 H new ATOM 0 HG22 ILE A 6 21.201 14.233 -4.396 1.00 13.83 H new ATOM 0 HG23 ILE A 6 22.051 15.268 -5.240 1.00 13.83 H new ATOM 0 HD11 ILE A 6 20.019 15.425 -8.998 1.00 12.85 H new ATOM 0 HD12 ILE A 6 19.297 14.300 -8.149 1.00 12.85 H new ATOM 0 HD13 ILE A 6 19.719 15.663 -7.462 1.00 12.85 H new ATOM 66 N ALA A 7 24.475 13.752 -7.514 1.00 14.02 N ATOM 67 CA ALA A 7 25.745 14.466 -7.670 1.00 13.95 C ATOM 68 C ALA A 7 25.694 15.665 -8.605 1.00 15.02 C ATOM 69 O ALA A 7 24.885 15.704 -9.538 1.00 14.46 O ATOM 70 CB ALA A 7 26.812 13.505 -8.189 1.00 11.62 C ATOM 0 H ALA A 7 24.142 13.448 -8.246 1.00 14.02 H new ATOM 0 HA ALA A 7 25.955 14.808 -6.787 1.00 13.95 H new ATOM 0 HB1 ALA A 7 27.652 13.979 -8.292 1.00 11.62 H new ATOM 0 HB2 ALA A 7 26.927 12.777 -7.558 1.00 11.62 H new ATOM 0 HB3 ALA A 7 26.536 13.147 -9.047 1.00 11.62 H new ATOM 71 N GLN A 8 26.575 16.629 -8.338 1.00 14.89 N ATOM 72 CA GLN A 8 26.723 17.816 -9.167 1.00 17.00 C ATOM 73 C GLN A 8 28.139 17.746 -9.755 1.00 18.59 C ATOM 74 O GLN A 8 28.975 16.954 -9.302 1.00 18.81 O ATOM 75 CB GLN A 8 26.569 19.092 -8.340 1.00 14.55 C ATOM 76 CG GLN A 8 27.552 19.236 -7.203 1.00 16.79 C ATOM 77 CD GLN A 8 27.356 20.536 -6.449 1.00 17.57 C ATOM 78 OE1 GLN A 8 27.429 21.612 -7.029 1.00 19.29 O ATOM 79 NE2 GLN A 8 27.106 20.441 -5.156 1.00 17.68 N ATOM 0 H GLN A 8 27.107 16.608 -7.663 1.00 14.89 H new ATOM 0 HA GLN A 8 26.041 17.841 -9.856 1.00 17.00 H new ATOM 0 HB2 GLN A 8 26.662 19.857 -8.929 1.00 14.55 H new ATOM 0 HB3 GLN A 8 25.670 19.121 -7.978 1.00 14.55 H new ATOM 0 HG2 GLN A 8 27.451 18.490 -6.592 1.00 16.79 H new ATOM 0 HG3 GLN A 8 28.457 19.197 -7.551 1.00 16.79 H new ATOM 0 HE21 GLN A 8 27.062 19.668 -4.782 1.00 17.68 H new ATOM 0 HE22 GLN A 8 26.987 21.152 -4.688 1.00 17.68 H new ATOM 80 N PRO A 9 28.437 18.579 -10.767 1.00 19.78 N ATOM 81 CA PRO A 9 29.793 18.502 -11.328 1.00 19.83 C ATOM 82 C PRO A 9 30.905 18.873 -10.364 1.00 19.34 C ATOM 83 O PRO A 9 30.830 19.895 -9.689 1.00 20.27 O ATOM 84 CB PRO A 9 29.736 19.433 -12.554 1.00 21.01 C ATOM 85 CG PRO A 9 28.481 20.218 -12.398 1.00 23.27 C ATOM 86 CD PRO A 9 27.528 19.334 -11.647 1.00 19.75 C ATOM 0 HA PRO A 9 30.024 17.587 -11.552 1.00 19.83 H new ATOM 0 HB2 PRO A 9 30.511 20.016 -12.587 1.00 21.01 H new ATOM 0 HB3 PRO A 9 29.729 18.924 -13.379 1.00 21.01 H new ATOM 0 HG2 PRO A 9 28.645 21.042 -11.913 1.00 23.27 H new ATOM 0 HG3 PRO A 9 28.117 20.465 -13.262 1.00 23.27 H new ATOM 0 HD2 PRO A 9 26.878 19.847 -11.142 1.00 19.75 H new ATOM 0 HD3 PRO A 9 27.030 18.751 -12.241 1.00 19.75 H new ATOM 87 N HIS A 10 31.958 18.069 -10.239 1.00 18.63 N ATOM 88 CA HIS A 10 32.228 16.807 -10.927 1.00 17.59 C ATOM 89 C HIS A 10 32.314 15.731 -9.859 1.00 16.08 C ATOM 90 O HIS A 10 33.294 15.672 -9.132 1.00 14.97 O ATOM 91 CB HIS A 10 33.565 16.882 -11.668 1.00 19.76 C ATOM 92 CG HIS A 10 33.641 18.004 -12.652 1.00 22.37 C ATOM 93 ND1 HIS A 10 32.930 18.006 -13.832 1.00 25.12 N ATOM 94 CD2 HIS A 10 34.322 19.174 -12.618 1.00 24.11 C ATOM 95 CE1 HIS A 10 33.175 19.128 -14.487 1.00 25.89 C ATOM 96 NE2 HIS A 10 34.017 19.854 -13.772 1.00 25.22 N ATOM 0 H HIS A 10 32.595 18.268 -9.696 1.00 18.63 H new ATOM 0 HA HIS A 10 31.530 16.617 -11.573 1.00 17.59 H new ATOM 0 HB2 HIS A 10 34.280 16.981 -11.020 1.00 19.76 H new ATOM 0 HB3 HIS A 10 33.717 16.044 -12.132 1.00 19.76 H new ATOM 0 HD2 HIS A 10 34.890 19.463 -11.940 1.00 24.11 H new ATOM 0 HE1 HIS A 10 32.816 19.366 -15.311 1.00 25.89 H new ATOM 0 HE2 HIS A 10 34.324 20.626 -13.993 1.00 25.22 H new ATOM 97 N ASN A 11 31.286 14.899 -9.766 1.00 13.37 N ATOM 98 CA ASN A 11 31.248 13.819 -8.779 1.00 13.77 C ATOM 99 C ASN A 11 31.279 14.347 -7.348 1.00 13.03 C ATOM 100 O ASN A 11 32.053 13.857 -6.527 1.00 12.34 O ATOM 101 CB ASN A 11 32.427 12.856 -8.983 1.00 13.89 C ATOM 102 CG ASN A 11 32.230 11.538 -8.249 1.00 14.68 C ATOM 103 OD1 ASN A 11 31.097 11.151 -7.949 1.00 13.53 O ATOM 104 ND2 ASN A 11 33.321 10.835 -7.975 1.00 12.85 N ATOM 0 H ASN A 11 30.590 14.941 -10.270 1.00 13.37 H new ATOM 0 HA ASN A 11 30.410 13.349 -8.914 1.00 13.77 H new ATOM 0 HB2 ASN A 11 32.540 12.682 -9.931 1.00 13.89 H new ATOM 0 HB3 ASN A 11 33.244 13.278 -8.673 1.00 13.89 H new ATOM 0 HD21 ASN A 11 33.255 10.078 -7.573 1.00 12.85 H new ATOM 0 HD22 ASN A 11 34.094 11.137 -8.199 1.00 12.85 H new ATOM 105 N CYS A 12 30.432 15.342 -7.067 1.00 11.84 N ATOM 106 CA CYS A 12 30.335 15.973 -5.746 1.00 12.33 C ATOM 107 C CYS A 12 28.905 15.863 -5.209 1.00 11.87 C ATOM 108 O CYS A 12 27.956 16.008 -5.959 1.00 13.14 O ATOM 109 CB CYS A 12 30.670 17.467 -5.858 1.00 11.05 C ATOM 110 SG CYS A 12 32.330 17.840 -6.503 1.00 14.13 S ATOM 0 H CYS A 12 29.890 15.674 -7.647 1.00 11.84 H new ATOM 0 HA CYS A 12 30.955 15.523 -5.151 1.00 12.33 H new ATOM 0 HB2 CYS A 12 30.013 17.889 -6.433 1.00 11.05 H new ATOM 0 HB3 CYS A 12 30.581 17.871 -4.981 1.00 11.05 H new ATOM 111 N VAL A 13 28.748 15.635 -3.912 1.00 13.18 N ATOM 112 CA VAL A 13 27.407 15.554 -3.354 1.00 13.46 C ATOM 113 C VAL A 13 26.864 16.969 -3.197 1.00 14.54 C ATOM 114 O VAL A 13 27.593 17.956 -3.390 1.00 14.34 O ATOM 115 CB VAL A 13 27.396 14.886 -1.948 1.00 12.67 C ATOM 116 CG1 VAL A 13 28.065 13.500 -2.013 1.00 13.89 C ATOM 117 CG2 VAL A 13 28.090 15.787 -0.931 1.00 15.10 C ATOM 0 H VAL A 13 29.389 15.527 -3.349 1.00 13.18 H new ATOM 0 HA VAL A 13 26.867 15.018 -3.956 1.00 13.46 H new ATOM 0 HB VAL A 13 26.477 14.763 -1.662 1.00 12.67 H new ATOM 0 HG11 VAL A 13 28.053 13.093 -1.133 1.00 13.89 H new ATOM 0 HG12 VAL A 13 27.581 12.936 -2.636 1.00 13.89 H new ATOM 0 HG13 VAL A 13 28.983 13.597 -2.311 1.00 13.89 H new ATOM 0 HG21 VAL A 13 28.077 15.361 -0.059 1.00 15.10 H new ATOM 0 HG22 VAL A 13 29.009 15.936 -1.204 1.00 15.10 H new ATOM 0 HG23 VAL A 13 27.626 16.637 -0.882 1.00 15.10 H new ATOM 118 N TYR A 14 25.569 17.058 -2.896 1.00 12.71 N ATOM 119 CA TYR A 14 24.943 18.345 -2.616 1.00 13.26 C ATOM 120 C TYR A 14 24.777 18.339 -1.101 1.00 12.01 C ATOM 121 O TYR A 14 24.075 17.479 -0.578 1.00 10.84 O ATOM 122 CB TYR A 14 23.541 18.454 -3.213 1.00 13.36 C ATOM 123 CG TYR A 14 23.474 18.760 -4.681 1.00 12.54 C ATOM 124 CD1 TYR A 14 23.546 17.737 -5.623 1.00 13.93 C ATOM 125 CD2 TYR A 14 23.229 20.059 -5.133 1.00 14.47 C ATOM 126 CE1 TYR A 14 23.355 17.993 -6.966 1.00 13.20 C ATOM 127 CE2 TYR A 14 23.039 20.327 -6.498 1.00 12.98 C ATOM 128 CZ TYR A 14 23.098 19.282 -7.397 1.00 14.83 C ATOM 129 OH TYR A 14 22.862 19.491 -8.735 1.00 15.22 O ATOM 0 H TYR A 14 25.037 16.384 -2.849 1.00 12.71 H new ATOM 0 HA TYR A 14 25.474 19.070 -2.982 1.00 13.26 H new ATOM 0 HB2 TYR A 14 23.075 17.619 -3.053 1.00 13.36 H new ATOM 0 HB3 TYR A 14 23.057 19.145 -2.734 1.00 13.36 H new ATOM 0 HD1 TYR A 14 23.725 16.868 -5.343 1.00 13.93 H new ATOM 0 HD2 TYR A 14 23.191 20.757 -4.520 1.00 14.47 H new ATOM 0 HE1 TYR A 14 23.399 17.298 -7.582 1.00 13.20 H new ATOM 0 HE2 TYR A 14 22.876 21.194 -6.791 1.00 12.98 H new ATOM 0 HH TYR A 14 22.346 20.147 -8.830 1.00 15.22 H new ATOM 130 N GLU A 15 25.417 19.272 -0.391 1.00 13.15 N ATOM 131 CA GLU A 15 25.257 19.307 1.053 1.00 11.79 C ATOM 132 C GLU A 15 23.859 19.805 1.362 1.00 12.13 C ATOM 133 O GLU A 15 23.175 20.389 0.497 1.00 11.70 O ATOM 134 CB GLU A 15 26.311 20.204 1.712 1.00 12.68 C ATOM 135 CG GLU A 15 27.704 19.605 1.613 1.00 12.83 C ATOM 136 CD GLU A 15 28.739 20.279 2.490 1.00 14.24 C ATOM 137 OE1 GLU A 15 29.841 19.716 2.605 1.00 12.60 O ATOM 138 OE2 GLU A 15 28.466 21.358 3.059 1.00 14.65 O ATOM 0 H GLU A 15 25.933 19.876 -0.720 1.00 13.15 H new ATOM 0 HA GLU A 15 25.382 18.415 1.414 1.00 11.79 H new ATOM 0 HB2 GLU A 15 26.303 21.077 1.289 1.00 12.68 H new ATOM 0 HB3 GLU A 15 26.083 20.339 2.645 1.00 12.68 H new ATOM 0 HG2 GLU A 15 27.658 18.666 1.850 1.00 12.83 H new ATOM 0 HG3 GLU A 15 27.999 19.651 0.690 1.00 12.83 H new ATOM 139 N CYS A 16 23.435 19.596 2.599 1.00 11.82 N ATOM 140 CA CYS A 16 22.097 20.006 2.974 1.00 13.06 C ATOM 141 C CYS A 16 21.963 20.436 4.424 1.00 13.65 C ATOM 142 O CYS A 16 22.742 20.017 5.299 1.00 14.37 O ATOM 143 CB CYS A 16 21.127 18.846 2.704 1.00 12.61 C ATOM 144 SG CYS A 16 21.695 17.220 3.326 1.00 12.73 S ATOM 0 H CYS A 16 23.896 19.226 3.223 1.00 11.82 H new ATOM 0 HA CYS A 16 21.887 20.786 2.437 1.00 13.06 H new ATOM 0 HB2 CYS A 16 20.271 19.054 3.110 1.00 12.61 H new ATOM 0 HB3 CYS A 16 20.978 18.780 1.748 1.00 12.61 H new ATOM 145 N ALA A 17 20.977 21.292 4.663 1.00 14.67 N ATOM 146 CA ALA A 17 20.663 21.761 6.010 1.00 13.97 C ATOM 147 C ALA A 17 19.245 21.279 6.364 1.00 14.65 C ATOM 148 O ALA A 17 18.940 21.066 7.533 1.00 16.15 O ATOM 149 CB ALA A 17 20.720 23.283 6.073 1.00 15.73 C ATOM 0 H ALA A 17 20.470 21.618 4.050 1.00 14.67 H new ATOM 0 HA ALA A 17 21.311 21.408 6.640 1.00 13.97 H new ATOM 0 HB1 ALA A 17 20.509 23.578 6.973 1.00 15.73 H new ATOM 0 HB2 ALA A 17 21.611 23.584 5.835 1.00 15.73 H new ATOM 0 HB3 ALA A 17 20.076 23.657 5.452 1.00 15.73 H new ATOM 150 N ARG A 18 18.396 21.109 5.351 1.00 12.91 N ATOM 151 CA ARG A 18 16.995 20.680 5.542 1.00 14.46 C ATOM 152 C ARG A 18 16.614 19.442 4.718 1.00 14.43 C ATOM 153 O ARG A 18 17.088 19.265 3.598 1.00 13.68 O ATOM 154 CB ARG A 18 16.024 21.795 5.118 1.00 14.70 C ATOM 155 CG ARG A 18 16.115 23.118 5.865 1.00 17.16 C ATOM 156 CD ARG A 18 15.036 24.064 5.302 1.00 21.14 C ATOM 157 NE ARG A 18 15.146 24.174 3.847 1.00 23.33 N ATOM 158 CZ ARG A 18 14.120 24.241 3.008 1.00 23.72 C ATOM 159 NH1 ARG A 18 12.867 24.214 3.454 1.00 23.14 N ATOM 160 NH2 ARG A 18 14.350 24.319 1.705 1.00 27.29 N ATOM 0 H ARG A 18 18.611 21.238 4.528 1.00 12.91 H new ATOM 0 HA ARG A 18 16.926 20.471 6.487 1.00 14.46 H new ATOM 0 HB2 ARG A 18 16.163 21.972 4.175 1.00 14.70 H new ATOM 0 HB3 ARG A 18 15.119 21.458 5.213 1.00 14.70 H new ATOM 0 HG2 ARG A 18 15.981 22.980 6.816 1.00 17.16 H new ATOM 0 HG3 ARG A 18 16.997 23.508 5.757 1.00 17.16 H new ATOM 0 HD2 ARG A 18 14.155 23.734 5.540 1.00 21.14 H new ATOM 0 HD3 ARG A 18 15.128 24.942 5.704 1.00 21.14 H new ATOM 0 HE ARG A 18 15.937 24.197 3.509 1.00 23.33 H new ATOM 0 HH11 ARG A 18 12.712 24.152 4.298 1.00 23.14 H new ATOM 0 HH12 ARG A 18 12.212 24.258 2.899 1.00 23.14 H new ATOM 0 HH21 ARG A 18 15.158 24.326 1.411 1.00 27.29 H new ATOM 0 HH22 ARG A 18 13.691 24.363 1.154 1.00 27.29 H new ATOM 161 N ASN A 19 15.729 18.605 5.255 1.00 13.64 N ATOM 162 CA ASN A 19 15.289 17.415 4.521 1.00 13.01 C ATOM 163 C ASN A 19 14.483 17.848 3.315 1.00 12.69 C ATOM 164 O ASN A 19 14.574 17.250 2.242 1.00 12.52 O ATOM 165 CB ASN A 19 14.407 16.509 5.402 1.00 12.75 C ATOM 166 CG ASN A 19 15.212 15.692 6.382 1.00 14.37 C ATOM 167 OD1 ASN A 19 16.157 15.004 6.006 1.00 14.73 O ATOM 168 ND2 ASN A 19 14.838 15.754 7.654 1.00 16.16 N ATOM 0 H ASN A 19 15.374 18.704 6.032 1.00 13.64 H new ATOM 0 HA ASN A 19 16.076 16.916 4.251 1.00 13.01 H new ATOM 0 HB2 ASN A 19 13.771 17.057 5.888 1.00 12.75 H new ATOM 0 HB3 ASN A 19 13.893 15.913 4.835 1.00 12.75 H new ATOM 0 HD21 ASN A 19 15.263 15.302 8.250 1.00 16.16 H new ATOM 0 HD22 ASN A 19 14.171 16.246 7.883 1.00 16.16 H new ATOM 169 N GLU A 20 13.692 18.898 3.489 1.00 11.93 N ATOM 170 CA GLU A 20 12.838 19.380 2.409 1.00 12.20 C ATOM 171 C GLU A 20 13.650 19.792 1.181 1.00 12.87 C ATOM 172 O GLU A 20 13.218 19.580 0.057 1.00 13.35 O ATOM 173 CB GLU A 20 11.982 20.548 2.909 1.00 16.85 C ATOM 174 CG GLU A 20 11.056 21.123 1.861 1.00 24.16 C ATOM 175 CD GLU A 20 9.877 20.220 1.550 1.00 29.71 C ATOM 176 OE1 GLU A 20 9.141 20.533 0.589 1.00 33.70 O ATOM 177 OE2 GLU A 20 9.674 19.210 2.257 1.00 30.08 O ATOM 0 H GLU A 20 13.634 19.345 4.221 1.00 11.93 H new ATOM 0 HA GLU A 20 12.259 18.652 2.135 1.00 12.20 H new ATOM 0 HB2 GLU A 20 11.454 20.249 3.666 1.00 16.85 H new ATOM 0 HB3 GLU A 20 12.567 21.251 3.232 1.00 16.85 H new ATOM 0 HG2 GLU A 20 10.726 21.983 2.165 1.00 24.16 H new ATOM 0 HG3 GLU A 20 11.558 21.283 1.046 1.00 24.16 H new ATOM 178 N TYR A 21 14.822 20.387 1.396 1.00 11.65 N ATOM 179 CA TYR A 21 15.694 20.798 0.292 1.00 10.85 C ATOM 180 C TYR A 21 16.012 19.582 -0.567 1.00 10.97 C ATOM 181 O TYR A 21 15.931 19.620 -1.790 1.00 9.23 O ATOM 182 CB TYR A 21 16.988 21.395 0.856 1.00 11.08 C ATOM 183 CG TYR A 21 18.100 21.616 -0.157 1.00 12.40 C ATOM 184 CD1 TYR A 21 18.067 22.695 -1.049 1.00 12.47 C ATOM 185 CD2 TYR A 21 19.228 20.786 -0.167 1.00 13.46 C ATOM 186 CE1 TYR A 21 19.141 22.947 -1.917 1.00 12.98 C ATOM 187 CE2 TYR A 21 20.294 21.025 -1.019 1.00 13.34 C ATOM 188 CZ TYR A 21 20.250 22.110 -1.886 1.00 13.09 C ATOM 189 OH TYR A 21 21.339 22.386 -2.656 1.00 12.20 O ATOM 0 H TYR A 21 15.134 20.563 2.178 1.00 11.65 H new ATOM 0 HA TYR A 21 15.249 21.468 -0.249 1.00 10.85 H new ATOM 0 HB2 TYR A 21 16.779 22.245 1.274 1.00 11.08 H new ATOM 0 HB3 TYR A 21 17.319 20.809 1.554 1.00 11.08 H new ATOM 0 HD1 TYR A 21 17.323 23.253 -1.067 1.00 12.47 H new ATOM 0 HD2 TYR A 21 19.262 20.058 0.411 1.00 13.46 H new ATOM 0 HE1 TYR A 21 19.111 23.666 -2.506 1.00 12.98 H new ATOM 0 HE2 TYR A 21 21.035 20.463 -1.011 1.00 13.34 H new ATOM 0 HH TYR A 21 21.926 21.798 -2.533 1.00 12.20 H new ATOM 190 N CYS A 22 16.373 18.488 0.088 1.00 10.32 N ATOM 191 CA CYS A 22 16.707 17.279 -0.633 1.00 9.23 C ATOM 192 C CYS A 22 15.495 16.639 -1.301 1.00 10.98 C ATOM 193 O CYS A 22 15.605 16.096 -2.411 1.00 10.45 O ATOM 194 CB CYS A 22 17.356 16.280 0.309 1.00 9.69 C ATOM 195 SG CYS A 22 18.956 16.824 0.996 1.00 10.56 S ATOM 0 H CYS A 22 16.430 18.428 0.944 1.00 10.32 H new ATOM 0 HA CYS A 22 17.326 17.529 -1.337 1.00 9.23 H new ATOM 0 HB2 CYS A 22 16.746 16.099 1.041 1.00 9.69 H new ATOM 0 HB3 CYS A 22 17.487 15.443 -0.164 1.00 9.69 H new ATOM 196 N ASN A 23 14.340 16.673 -0.646 1.00 9.04 N ATOM 197 CA ASN A 23 13.178 16.063 -1.273 1.00 10.84 C ATOM 198 C ASN A 23 12.847 16.810 -2.557 1.00 12.16 C ATOM 199 O ASN A 23 12.524 16.199 -3.576 1.00 10.94 O ATOM 200 CB ASN A 23 11.967 16.081 -0.349 1.00 12.36 C ATOM 201 CG ASN A 23 10.890 15.121 -0.806 1.00 13.37 C ATOM 202 OD1 ASN A 23 11.056 13.910 -0.711 1.00 14.17 O ATOM 203 ND2 ASN A 23 9.801 15.651 -1.329 1.00 14.54 N ATOM 0 H ASN A 23 14.211 17.027 0.127 1.00 9.04 H new ATOM 0 HA ASN A 23 13.392 15.137 -1.468 1.00 10.84 H new ATOM 0 HB2 ASN A 23 12.245 15.849 0.551 1.00 12.36 H new ATOM 0 HB3 ASN A 23 11.603 16.979 -0.311 1.00 12.36 H new ATOM 0 HD21 ASN A 23 9.172 15.142 -1.620 1.00 14.54 H new ATOM 0 HD22 ASN A 23 9.720 16.506 -1.379 1.00 14.54 H new ATOM 204 N ASP A 24 12.944 18.139 -2.505 1.00 12.41 N ATOM 205 CA ASP A 24 12.653 18.971 -3.665 1.00 13.32 C ATOM 206 C ASP A 24 13.668 18.723 -4.774 1.00 13.63 C ATOM 207 O ASP A 24 13.307 18.585 -5.938 1.00 11.67 O ATOM 208 CB ASP A 24 12.700 20.445 -3.260 1.00 17.78 C ATOM 209 CG ASP A 24 12.410 21.378 -4.416 1.00 25.79 C ATOM 210 OD1 ASP A 24 11.299 21.277 -4.995 1.00 29.83 O ATOM 211 OD2 ASP A 24 13.288 22.213 -4.746 1.00 29.84 O ATOM 0 H ASP A 24 13.178 18.577 -1.803 1.00 12.41 H new ATOM 0 HA ASP A 24 11.769 18.744 -3.994 1.00 13.32 H new ATOM 0 HB2 ASP A 24 12.056 20.603 -2.552 1.00 17.78 H new ATOM 0 HB3 ASP A 24 13.576 20.649 -2.897 1.00 17.78 H new ATOM 212 N LEU A 25 14.946 18.684 -4.400 1.00 10.26 N ATOM 213 CA LEU A 25 16.034 18.458 -5.359 1.00 12.31 C ATOM 214 C LEU A 25 15.928 17.076 -6.023 1.00 10.95 C ATOM 215 O LEU A 25 16.087 16.918 -7.241 1.00 10.88 O ATOM 216 CB LEU A 25 17.390 18.578 -4.638 1.00 11.47 C ATOM 217 CG LEU A 25 18.655 18.214 -5.433 1.00 14.14 C ATOM 218 CD1 LEU A 25 18.794 19.100 -6.658 1.00 14.57 C ATOM 219 CD2 LEU A 25 19.870 18.366 -4.537 1.00 13.37 C ATOM 0 H LEU A 25 15.209 18.787 -3.588 1.00 10.26 H new ATOM 0 HA LEU A 25 15.963 19.131 -6.054 1.00 12.31 H new ATOM 0 HB2 LEU A 25 17.484 19.493 -4.329 1.00 11.47 H new ATOM 0 HB3 LEU A 25 17.360 18.014 -3.849 1.00 11.47 H new ATOM 0 HG LEU A 25 18.585 17.294 -5.733 1.00 14.14 H new ATOM 0 HD11 LEU A 25 19.596 18.855 -7.145 1.00 14.57 H new ATOM 0 HD12 LEU A 25 18.020 18.984 -7.231 1.00 14.57 H new ATOM 0 HD13 LEU A 25 18.855 20.028 -6.381 1.00 14.57 H new ATOM 0 HD21 LEU A 25 20.670 18.137 -5.035 1.00 13.37 H new ATOM 0 HD22 LEU A 25 19.933 19.284 -4.229 1.00 13.37 H new ATOM 0 HD23 LEU A 25 19.785 17.774 -3.773 1.00 13.37 H new ATOM 220 N CYS A 26 15.648 16.073 -5.211 1.00 11.19 N ATOM 221 CA CYS A 26 15.526 14.721 -5.724 1.00 10.91 C ATOM 222 C CYS A 26 14.323 14.522 -6.658 1.00 11.72 C ATOM 223 O CYS A 26 14.477 13.977 -7.768 1.00 11.71 O ATOM 224 CB CYS A 26 15.441 13.756 -4.556 1.00 9.44 C ATOM 225 SG CYS A 26 17.007 13.596 -3.638 1.00 12.17 S ATOM 0 H CYS A 26 15.525 16.152 -4.363 1.00 11.19 H new ATOM 0 HA CYS A 26 16.314 14.548 -6.262 1.00 10.91 H new ATOM 0 HB2 CYS A 26 14.746 14.054 -3.948 1.00 9.44 H new ATOM 0 HB3 CYS A 26 15.175 12.883 -4.885 1.00 9.44 H new ATOM 226 N THR A 27 13.140 14.958 -6.216 1.00 11.66 N ATOM 227 CA THR A 27 11.922 14.790 -7.015 1.00 13.29 C ATOM 228 C THR A 27 11.934 15.607 -8.286 1.00 15.21 C ATOM 229 O THR A 27 11.402 15.176 -9.315 1.00 14.14 O ATOM 230 CB THR A 27 10.635 15.091 -6.187 1.00 13.98 C ATOM 231 OG1 THR A 27 10.691 16.414 -5.633 1.00 13.89 O ATOM 232 CG2 THR A 27 10.496 14.074 -5.065 1.00 14.01 C ATOM 0 H THR A 27 13.022 15.352 -5.461 1.00 11.66 H new ATOM 0 HA THR A 27 11.907 13.855 -7.274 1.00 13.29 H new ATOM 0 HB THR A 27 9.867 15.031 -6.776 1.00 13.98 H new ATOM 0 HG1 THR A 27 11.224 16.424 -4.984 1.00 13.89 H new ATOM 0 HG21 THR A 27 9.695 14.265 -4.553 1.00 14.01 H new ATOM 0 HG22 THR A 27 10.434 13.182 -5.442 1.00 14.01 H new ATOM 0 HG23 THR A 27 11.271 14.125 -4.484 1.00 14.01 H new ATOM 233 N LYS A 28 12.560 16.778 -8.232 1.00 14.76 N ATOM 234 CA LYS A 28 12.679 17.637 -9.401 1.00 17.59 C ATOM 235 C LYS A 28 13.507 16.912 -10.489 1.00 17.75 C ATOM 236 O LYS A 28 13.437 17.246 -11.675 1.00 17.69 O ATOM 237 CB LYS A 28 13.370 18.940 -8.984 1.00 22.04 C ATOM 238 CG LYS A 28 13.600 19.953 -10.074 1.00 27.55 C ATOM 239 CD LYS A 28 14.484 21.093 -9.551 1.00 29.60 C ATOM 240 CE LYS A 28 13.963 21.660 -8.243 1.00 31.89 C ATOM 241 NZ LYS A 28 14.731 22.884 -7.802 1.00 31.74 N ATOM 0 H LYS A 28 12.925 17.094 -7.521 1.00 14.76 H new ATOM 0 HA LYS A 28 11.802 17.839 -9.762 1.00 17.59 H new ATOM 0 HB2 LYS A 28 12.838 19.357 -8.288 1.00 22.04 H new ATOM 0 HB3 LYS A 28 14.228 18.717 -8.590 1.00 22.04 H new ATOM 0 HG2 LYS A 28 14.024 19.529 -10.836 1.00 27.55 H new ATOM 0 HG3 LYS A 28 12.751 20.307 -10.382 1.00 27.55 H new ATOM 0 HD2 LYS A 28 15.389 20.768 -9.424 1.00 29.60 H new ATOM 0 HD3 LYS A 28 14.527 21.799 -10.215 1.00 29.60 H new ATOM 0 HE2 LYS A 28 13.025 21.888 -8.342 1.00 31.89 H new ATOM 0 HE3 LYS A 28 14.018 20.980 -7.553 1.00 31.89 H new ATOM 0 HZ1 LYS A 28 14.190 23.427 -7.350 1.00 31.74 H new ATOM 0 HZ2 LYS A 28 15.408 22.638 -7.279 1.00 31.74 H new ATOM 0 HZ3 LYS A 28 15.048 23.309 -8.517 1.00 31.74 H new ATOM 242 N ASN A 29 14.295 15.921 -10.078 1.00 16.11 N ATOM 243 CA ASN A 29 15.113 15.162 -11.022 1.00 16.70 C ATOM 244 C ASN A 29 14.570 13.759 -11.305 1.00 17.70 C ATOM 245 O ASN A 29 15.301 12.877 -11.784 1.00 17.80 O ATOM 246 CB ASN A 29 16.563 15.072 -10.533 1.00 17.35 C ATOM 247 CG ASN A 29 17.338 16.372 -10.764 1.00 19.05 C ATOM 248 OD1 ASN A 29 17.370 17.271 -9.914 1.00 20.43 O ATOM 249 ND2 ASN A 29 17.938 16.482 -11.936 1.00 17.41 N ATOM 0 H ASN A 29 14.371 15.672 -9.258 1.00 16.11 H new ATOM 0 HA ASN A 29 15.079 15.651 -11.859 1.00 16.70 H new ATOM 0 HB2 ASN A 29 16.570 14.858 -9.587 1.00 17.35 H new ATOM 0 HB3 ASN A 29 17.012 14.345 -10.992 1.00 17.35 H new ATOM 0 HD21 ASN A 29 18.371 17.199 -12.132 1.00 17.41 H new ATOM 0 HD22 ASN A 29 17.895 15.837 -12.503 1.00 17.41 H new ATOM 250 N GLY A 30 13.292 13.553 -10.995 1.00 15.95 N ATOM 251 CA GLY A 30 12.662 12.272 -11.275 1.00 17.28 C ATOM 252 C GLY A 30 12.594 11.237 -10.164 1.00 16.94 C ATOM 253 O GLY A 30 11.987 10.180 -10.348 1.00 17.29 O ATOM 0 H GLY A 30 12.779 14.137 -10.626 1.00 15.95 H new ATOM 0 HA2 GLY A 30 11.755 12.448 -11.570 1.00 17.28 H new ATOM 0 HA3 GLY A 30 13.131 11.871 -12.023 1.00 17.28 H new ATOM 254 N ALA A 31 13.199 11.521 -9.017 1.00 15.07 N ATOM 255 CA ALA A 31 13.173 10.578 -7.912 1.00 13.88 C ATOM 256 C ALA A 31 11.808 10.473 -7.228 1.00 13.71 C ATOM 257 O ALA A 31 10.943 11.317 -7.433 1.00 13.35 O ATOM 258 CB ALA A 31 14.229 10.960 -6.894 1.00 13.43 C ATOM 0 H ALA A 31 13.627 12.250 -8.860 1.00 15.07 H new ATOM 0 HA ALA A 31 13.359 9.704 -8.288 1.00 13.88 H new ATOM 0 HB1 ALA A 31 14.211 10.330 -6.157 1.00 13.43 H new ATOM 0 HB2 ALA A 31 15.104 10.942 -7.313 1.00 13.43 H new ATOM 0 HB3 ALA A 31 14.049 11.853 -6.560 1.00 13.43 H new ATOM 259 N LYS A 32 11.625 9.440 -6.402 1.00 13.34 N ATOM 260 CA LYS A 32 10.360 9.256 -5.687 1.00 13.34 C ATOM 261 C LYS A 32 10.315 10.224 -4.512 1.00 13.59 C ATOM 262 O LYS A 32 9.275 10.812 -4.199 1.00 13.38 O ATOM 263 CB LYS A 32 10.219 7.819 -5.146 1.00 14.36 C ATOM 264 CG LYS A 32 8.870 7.597 -4.427 1.00 20.85 C ATOM 265 CD LYS A 32 8.629 6.162 -3.950 1.00 20.82 C ATOM 266 CE LYS A 32 7.101 5.853 -3.859 1.00 25.28 C ATOM 267 NZ LYS A 32 6.368 6.410 -2.656 1.00 23.90 N ATOM 0 H LYS A 32 12.218 8.838 -6.243 1.00 13.34 H new ATOM 0 HA LYS A 32 9.633 9.423 -6.307 1.00 13.34 H new ATOM 0 HB2 LYS A 32 10.300 7.189 -5.879 1.00 14.36 H new ATOM 0 HB3 LYS A 32 10.946 7.634 -4.531 1.00 14.36 H new ATOM 0 HG2 LYS A 32 8.823 8.192 -3.662 1.00 20.85 H new ATOM 0 HG3 LYS A 32 8.152 7.850 -5.027 1.00 20.85 H new ATOM 0 HD2 LYS A 32 9.053 5.539 -4.561 1.00 20.82 H new ATOM 0 HD3 LYS A 32 9.041 6.033 -3.081 1.00 20.82 H new ATOM 0 HE2 LYS A 32 6.674 6.196 -4.660 1.00 25.28 H new ATOM 0 HE3 LYS A 32 6.985 4.890 -3.866 1.00 25.28 H new ATOM 0 HZ1 LYS A 32 5.501 6.481 -2.843 1.00 23.90 H new ATOM 0 HZ2 LYS A 32 6.478 5.864 -1.962 1.00 23.90 H new ATOM 0 HZ3 LYS A 32 6.694 7.213 -2.455 1.00 23.90 H new ATOM 268 N SER A 33 11.459 10.377 -3.850 1.00 13.32 N ATOM 269 CA SER A 33 11.573 11.258 -2.695 1.00 12.27 C ATOM 270 C SER A 33 13.043 11.390 -2.330 1.00 12.77 C ATOM 271 O SER A 33 13.908 10.811 -2.987 1.00 12.02 O ATOM 272 CB SER A 33 10.803 10.673 -1.506 1.00 12.15 C ATOM 273 OG SER A 33 11.381 9.450 -1.072 1.00 16.80 O ATOM 0 H SER A 33 12.189 9.973 -4.059 1.00 13.32 H new ATOM 0 HA SER A 33 11.200 12.127 -2.911 1.00 12.27 H new ATOM 0 HB2 SER A 33 10.800 11.310 -0.774 1.00 12.15 H new ATOM 0 HB3 SER A 33 9.878 10.525 -1.757 1.00 12.15 H new ATOM 0 HG SER A 33 11.739 9.560 -0.320 1.00 16.80 H new ATOM 274 N GLY A 34 13.330 12.156 -1.283 1.00 12.14 N ATOM 275 CA GLY A 34 14.713 12.308 -0.873 1.00 12.05 C ATOM 276 C GLY A 34 14.796 12.888 0.518 1.00 12.04 C ATOM 277 O GLY A 34 13.802 13.379 1.042 1.00 14.82 O ATOM 0 H GLY A 34 12.754 12.584 -0.810 1.00 12.14 H new ATOM 0 HA2 GLY A 34 15.159 11.447 -0.897 1.00 12.05 H new ATOM 0 HA3 GLY A 34 15.179 12.886 -1.498 1.00 12.05 H new ATOM 278 N TYR A 35 15.974 12.810 1.130 1.00 11.64 N ATOM 279 CA TYR A 35 16.165 13.366 2.453 1.00 11.48 C ATOM 280 C TYR A 35 17.625 13.745 2.630 1.00 11.15 C ATOM 281 O TYR A 35 18.476 13.400 1.808 1.00 11.06 O ATOM 282 CB TYR A 35 15.732 12.370 3.543 1.00 11.66 C ATOM 283 CG TYR A 35 16.415 11.035 3.494 1.00 14.42 C ATOM 284 CD1 TYR A 35 17.653 10.841 4.095 1.00 14.62 C ATOM 285 CD2 TYR A 35 15.814 9.949 2.857 1.00 17.68 C ATOM 286 CE1 TYR A 35 18.284 9.595 4.073 1.00 14.43 C ATOM 287 CE2 TYR A 35 16.440 8.693 2.823 1.00 16.00 C ATOM 288 CZ TYR A 35 17.670 8.535 3.436 1.00 17.47 C ATOM 289 OH TYR A 35 18.285 7.309 3.428 1.00 18.60 O ATOM 0 H TYR A 35 16.672 12.438 0.792 1.00 11.64 H new ATOM 0 HA TYR A 35 15.611 14.157 2.543 1.00 11.48 H new ATOM 0 HB2 TYR A 35 15.897 12.770 4.411 1.00 11.66 H new ATOM 0 HB3 TYR A 35 14.775 12.231 3.472 1.00 11.66 H new ATOM 0 HD1 TYR A 35 18.070 11.555 4.520 1.00 14.62 H new ATOM 0 HD2 TYR A 35 14.986 10.059 2.449 1.00 17.68 H new ATOM 0 HE1 TYR A 35 19.110 9.480 4.484 1.00 14.43 H new ATOM 0 HE2 TYR A 35 16.033 7.976 2.393 1.00 16.00 H new ATOM 0 HH TYR A 35 18.582 7.149 2.659 1.00 18.60 H new ATOM 290 N CYS A 36 17.891 14.505 3.679 1.00 11.78 N ATOM 291 CA CYS A 36 19.244 14.947 3.986 1.00 13.87 C ATOM 292 C CYS A 36 19.930 13.913 4.880 1.00 16.65 C ATOM 293 O CYS A 36 19.425 13.594 5.958 1.00 17.44 O ATOM 294 CB CYS A 36 19.187 16.286 4.713 1.00 12.66 C ATOM 295 SG CYS A 36 20.814 17.001 5.141 1.00 14.53 S ATOM 0 H CYS A 36 17.295 14.780 4.234 1.00 11.78 H new ATOM 0 HA CYS A 36 19.746 15.045 3.162 1.00 13.87 H new ATOM 0 HB2 CYS A 36 18.706 16.920 4.158 1.00 12.66 H new ATOM 0 HB3 CYS A 36 18.673 16.175 5.528 1.00 12.66 H new ATOM 296 N GLN A 37 21.057 13.385 4.412 1.00 18.80 N ATOM 297 CA GLN A 37 21.871 12.429 5.171 1.00 22.43 C ATOM 298 C GLN A 37 22.960 13.221 5.897 1.00 23.97 C ATOM 299 O GLN A 37 23.887 13.723 5.240 1.00 22.82 O ATOM 300 CB GLN A 37 22.585 11.460 4.235 1.00 24.78 C ATOM 301 CG GLN A 37 21.783 10.315 3.736 1.00 30.31 C ATOM 302 CD GLN A 37 22.278 9.016 4.300 1.00 33.00 C ATOM 303 OE1 GLN A 37 22.252 8.805 5.515 1.00 34.62 O ATOM 304 NE2 GLN A 37 22.753 8.135 3.426 1.00 36.52 N ATOM 0 H GLN A 37 21.377 13.572 3.636 1.00 18.80 H new ATOM 0 HA GLN A 37 21.295 11.937 5.776 1.00 22.43 H new ATOM 0 HB2 GLN A 37 22.910 11.960 3.470 1.00 24.78 H new ATOM 0 HB3 GLN A 37 23.363 11.109 4.696 1.00 24.78 H new ATOM 0 HG2 GLN A 37 20.852 10.440 3.977 1.00 30.31 H new ATOM 0 HG3 GLN A 37 21.824 10.286 2.767 1.00 30.31 H new ATOM 0 HE21 GLN A 37 22.754 8.320 2.586 1.00 36.52 H new ATOM 0 HE22 GLN A 37 23.060 7.380 3.700 1.00 36.52 H new ATOM 305 N TRP A 38 22.871 13.339 7.222 1.00 24.51 N ATOM 306 CA TRP A 38 23.889 14.080 7.980 1.00 26.43 C ATOM 307 C TRP A 38 25.086 13.202 8.321 1.00 27.01 C ATOM 308 O TRP A 38 26.096 13.685 8.839 1.00 28.90 O ATOM 309 CB TRP A 38 23.306 14.672 9.259 1.00 26.36 C ATOM 310 CG TRP A 38 22.586 15.953 9.056 1.00 27.14 C ATOM 311 CD1 TRP A 38 23.127 17.207 9.039 1.00 27.79 C ATOM 312 CD2 TRP A 38 21.178 16.117 8.848 1.00 27.25 C ATOM 313 NE1 TRP A 38 22.139 18.147 8.840 1.00 30.04 N ATOM 314 CE2 TRP A 38 20.934 17.505 8.718 1.00 27.98 C ATOM 315 CE3 TRP A 38 20.099 15.225 8.760 1.00 27.78 C ATOM 316 CZ2 TRP A 38 19.651 18.024 8.506 1.00 28.16 C ATOM 317 CZ3 TRP A 38 18.822 15.739 8.551 1.00 27.32 C ATOM 318 CH2 TRP A 38 18.611 17.133 8.425 1.00 28.15 C ATOM 0 H TRP A 38 22.239 13.003 7.699 1.00 24.51 H new ATOM 0 HA TRP A 38 24.191 14.803 7.409 1.00 26.43 H new ATOM 0 HB2 TRP A 38 22.697 14.028 9.654 1.00 26.36 H new ATOM 0 HB3 TRP A 38 24.024 14.812 9.896 1.00 26.36 H new ATOM 0 HD1 TRP A 38 24.031 17.399 9.146 1.00 27.79 H new ATOM 0 HE1 TRP A 38 22.259 18.998 8.799 1.00 30.04 H new ATOM 0 HE3 TRP A 38 20.234 14.308 8.840 1.00 27.78 H new ATOM 0 HZ2 TRP A 38 19.509 18.939 8.423 1.00 28.16 H new ATOM 0 HZ3 TRP A 38 18.098 15.158 8.493 1.00 27.32 H new ATOM 0 HH2 TRP A 38 17.749 17.452 8.284 1.00 28.15 H new ATOM 319 N VAL A 39 24.956 11.912 8.042 1.00 27.32 N ATOM 320 CA VAL A 39 26.017 10.931 8.245 1.00 28.91 C ATOM 321 C VAL A 39 25.707 9.862 7.220 1.00 28.50 C ATOM 322 O VAL A 39 24.540 9.618 6.931 1.00 31.00 O ATOM 323 CB VAL A 39 26.018 10.287 9.677 1.00 30.74 C ATOM 324 CG1 VAL A 39 26.306 11.358 10.719 1.00 31.86 C ATOM 325 CG2 VAL A 39 24.708 9.562 9.960 1.00 27.96 C ATOM 0 H VAL A 39 24.233 11.573 7.722 1.00 27.32 H new ATOM 0 HA VAL A 39 26.889 11.347 8.156 1.00 28.91 H new ATOM 0 HB VAL A 39 26.720 9.619 9.720 1.00 30.74 H new ATOM 0 HG11 VAL A 39 26.306 10.958 11.603 1.00 31.86 H new ATOM 0 HG12 VAL A 39 27.174 11.755 10.544 1.00 31.86 H new ATOM 0 HG13 VAL A 39 25.622 12.044 10.675 1.00 31.86 H new ATOM 0 HG21 VAL A 39 24.737 9.175 10.849 1.00 27.96 H new ATOM 0 HG22 VAL A 39 23.972 10.191 9.906 1.00 27.96 H new ATOM 0 HG23 VAL A 39 24.580 8.858 9.306 1.00 27.96 H new ATOM 326 N GLY A 40 26.747 9.250 6.659 1.00 26.28 N ATOM 327 CA GLY A 40 26.585 8.225 5.640 1.00 24.18 C ATOM 328 C GLY A 40 27.920 8.038 4.922 1.00 22.50 C ATOM 329 O GLY A 40 28.914 8.657 5.295 1.00 21.70 O ATOM 0 H GLY A 40 27.566 9.420 6.861 1.00 26.28 H new ATOM 0 HA2 GLY A 40 26.300 7.390 6.044 1.00 24.18 H new ATOM 0 HA3 GLY A 40 25.896 8.484 5.008 1.00 24.18 H new ATOM 330 N LYS A 41 27.930 7.230 3.870 1.00 20.18 N ATOM 331 CA LYS A 41 29.143 6.920 3.112 1.00 20.41 C ATOM 332 C LYS A 41 30.052 8.094 2.706 1.00 18.81 C ATOM 333 O LYS A 41 31.284 7.948 2.669 1.00 18.72 O ATOM 334 CB LYS A 41 28.752 6.143 1.866 1.00 22.83 C ATOM 335 CG LYS A 41 29.910 5.539 1.119 1.00 25.33 C ATOM 336 CD LYS A 41 29.369 4.828 -0.103 1.00 28.19 C ATOM 337 CE LYS A 41 30.444 4.061 -0.841 1.00 30.63 C ATOM 338 NZ LYS A 41 30.804 2.845 -0.090 1.00 32.00 N ATOM 0 H LYS A 41 27.225 6.839 3.570 1.00 20.18 H new ATOM 0 HA LYS A 41 29.687 6.411 3.733 1.00 20.41 H new ATOM 0 HB2 LYS A 41 28.140 5.434 2.119 1.00 22.83 H new ATOM 0 HB3 LYS A 41 28.269 6.735 1.268 1.00 22.83 H new ATOM 0 HG2 LYS A 41 30.540 6.229 0.857 1.00 25.33 H new ATOM 0 HG3 LYS A 41 30.391 4.917 1.687 1.00 25.33 H new ATOM 0 HD2 LYS A 41 28.665 4.217 0.166 1.00 28.19 H new ATOM 0 HD3 LYS A 41 28.968 5.477 -0.702 1.00 28.19 H new ATOM 0 HE2 LYS A 41 30.130 3.822 -1.727 1.00 30.63 H new ATOM 0 HE3 LYS A 41 31.227 4.621 -0.959 1.00 30.63 H new ATOM 0 HZ1 LYS A 41 31.349 2.342 -0.582 1.00 32.00 H new ATOM 0 HZ2 LYS A 41 31.214 3.073 0.666 1.00 32.00 H new ATOM 0 HZ3 LYS A 41 30.067 2.384 0.100 1.00 32.00 H new ATOM 339 N TYR A 42 29.460 9.242 2.372 1.00 14.99 N ATOM 340 CA TYR A 42 30.250 10.401 1.970 1.00 14.22 C ATOM 341 C TYR A 42 29.975 11.610 2.848 1.00 14.95 C ATOM 342 O TYR A 42 30.293 12.739 2.480 1.00 16.05 O ATOM 343 CB TYR A 42 29.971 10.755 0.513 1.00 13.76 C ATOM 344 CG TYR A 42 30.364 9.662 -0.457 1.00 12.30 C ATOM 345 CD1 TYR A 42 31.704 9.435 -0.780 1.00 14.94 C ATOM 346 CD2 TYR A 42 29.390 8.854 -1.059 1.00 13.61 C ATOM 347 CE1 TYR A 42 32.072 8.422 -1.689 1.00 13.21 C ATOM 348 CE2 TYR A 42 29.749 7.847 -1.960 1.00 13.44 C ATOM 349 CZ TYR A 42 31.098 7.636 -2.267 1.00 12.84 C ATOM 350 OH TYR A 42 31.472 6.618 -3.132 1.00 14.23 O ATOM 0 H TYR A 42 28.609 9.368 2.372 1.00 14.99 H new ATOM 0 HA TYR A 42 31.184 10.160 2.075 1.00 14.22 H new ATOM 0 HB2 TYR A 42 29.026 10.946 0.409 1.00 13.76 H new ATOM 0 HB3 TYR A 42 30.451 11.567 0.287 1.00 13.76 H new ATOM 0 HD1 TYR A 42 32.364 9.961 -0.389 1.00 14.94 H new ATOM 0 HD2 TYR A 42 28.493 8.989 -0.856 1.00 13.61 H new ATOM 0 HE1 TYR A 42 32.968 8.285 -1.898 1.00 13.21 H new ATOM 0 HE2 TYR A 42 29.093 7.319 -2.354 1.00 13.44 H new ATOM 0 HH TYR A 42 30.852 6.054 -3.185 1.00 14.23 H new ATOM 351 N GLY A 43 29.392 11.368 4.014 1.00 14.92 N ATOM 352 CA GLY A 43 29.110 12.463 4.919 1.00 14.25 C ATOM 353 C GLY A 43 27.828 13.164 4.535 1.00 13.52 C ATOM 354 O GLY A 43 26.971 12.598 3.847 1.00 13.04 O ATOM 0 H GLY A 43 29.156 10.590 4.294 1.00 14.92 H new ATOM 0 HA2 GLY A 43 29.040 12.128 5.826 1.00 14.25 H new ATOM 0 HA3 GLY A 43 29.845 13.096 4.906 1.00 14.25 H new ATOM 355 N ASN A 44 27.700 14.407 4.977 1.00 13.53 N ATOM 356 CA ASN A 44 26.512 15.200 4.708 1.00 12.83 C ATOM 357 C ASN A 44 26.217 15.315 3.208 1.00 12.79 C ATOM 358 O ASN A 44 27.090 15.663 2.420 1.00 11.39 O ATOM 359 CB ASN A 44 26.702 16.601 5.275 1.00 13.64 C ATOM 360 CG ASN A 44 25.496 17.482 5.068 1.00 15.40 C ATOM 361 OD1 ASN A 44 24.607 17.576 5.930 1.00 16.82 O ATOM 362 ND2 ASN A 44 25.450 18.139 3.921 1.00 12.52 N ATOM 0 H ASN A 44 28.299 14.814 5.441 1.00 13.53 H new ATOM 0 HA ASN A 44 25.762 14.751 5.129 1.00 12.83 H new ATOM 0 HB2 ASN A 44 26.893 16.538 6.224 1.00 13.64 H new ATOM 0 HB3 ASN A 44 27.474 17.013 4.857 1.00 13.64 H new ATOM 0 HD21 ASN A 44 24.785 18.657 3.748 1.00 12.52 H new ATOM 0 HD22 ASN A 44 26.085 18.049 3.348 1.00 12.52 H new ATOM 363 N GLY A 45 24.972 15.045 2.834 1.00 11.63 N ATOM 364 CA GLY A 45 24.578 15.175 1.451 1.00 11.01 C ATOM 365 C GLY A 45 23.172 14.680 1.248 1.00 10.79 C ATOM 366 O GLY A 45 22.647 13.945 2.087 1.00 12.42 O ATOM 0 H GLY A 45 24.348 14.787 3.366 1.00 11.63 H new ATOM 0 HA2 GLY A 45 24.641 16.104 1.178 1.00 11.01 H new ATOM 0 HA3 GLY A 45 25.187 14.672 0.888 1.00 11.01 H new ATOM 367 N CYS A 46 22.558 15.095 0.139 1.00 11.88 N ATOM 368 CA CYS A 46 21.194 14.681 -0.203 1.00 9.92 C ATOM 369 C CYS A 46 21.183 13.256 -0.763 1.00 11.25 C ATOM 370 O CYS A 46 21.979 12.926 -1.649 1.00 11.77 O ATOM 371 CB CYS A 46 20.607 15.620 -1.255 1.00 10.28 C ATOM 372 SG CYS A 46 20.074 17.246 -0.638 1.00 10.19 S ATOM 0 H CYS A 46 22.919 15.623 -0.436 1.00 11.88 H new ATOM 0 HA CYS A 46 20.662 14.714 0.607 1.00 9.92 H new ATOM 0 HB2 CYS A 46 21.269 15.756 -1.951 1.00 10.28 H new ATOM 0 HB3 CYS A 46 19.846 15.183 -1.669 1.00 10.28 H new ATOM 373 N TRP A 47 20.281 12.430 -0.231 1.00 12.63 N ATOM 374 CA TRP A 47 20.099 11.035 -0.626 1.00 11.55 C ATOM 375 C TRP A 47 18.728 10.942 -1.311 1.00 12.39 C ATOM 376 O TRP A 47 17.727 11.396 -0.754 1.00 12.08 O ATOM 377 CB TRP A 47 20.137 10.150 0.627 1.00 12.29 C ATOM 378 CG TRP A 47 20.005 8.695 0.334 1.00 13.44 C ATOM 379 CD1 TRP A 47 18.848 7.968 0.275 1.00 12.65 C ATOM 380 CD2 TRP A 47 21.065 7.794 0.031 1.00 12.31 C ATOM 381 NE1 TRP A 47 19.125 6.660 -0.047 1.00 14.62 N ATOM 382 CE2 TRP A 47 20.482 6.524 -0.202 1.00 14.90 C ATOM 383 CE3 TRP A 47 22.457 7.933 -0.072 1.00 14.88 C ATOM 384 CZ2 TRP A 47 21.238 5.398 -0.525 1.00 14.96 C ATOM 385 CZ3 TRP A 47 23.219 6.807 -0.402 1.00 15.32 C ATOM 386 CH2 TRP A 47 22.600 5.552 -0.624 1.00 16.66 C ATOM 0 H TRP A 47 19.741 12.676 0.391 1.00 12.63 H new ATOM 0 HA TRP A 47 20.798 10.737 -1.228 1.00 11.55 H new ATOM 0 HB2 TRP A 47 20.972 10.303 1.097 1.00 12.29 H new ATOM 0 HB3 TRP A 47 19.422 10.418 1.225 1.00 12.29 H new ATOM 0 HD1 TRP A 47 17.997 8.309 0.430 1.00 12.65 H new ATOM 0 HE1 TRP A 47 18.545 6.032 -0.136 1.00 14.62 H new ATOM 0 HE3 TRP A 47 22.865 8.756 0.076 1.00 14.88 H new ATOM 0 HZ2 TRP A 47 20.835 4.572 -0.668 1.00 14.96 H new ATOM 0 HZ3 TRP A 47 24.143 6.883 -0.477 1.00 15.32 H new ATOM 0 HH2 TRP A 47 23.127 4.817 -0.841 1.00 16.66 H new ATOM 387 N CYS A 48 18.699 10.366 -2.512 1.00 10.88 N ATOM 388 CA CYS A 48 17.480 10.246 -3.293 1.00 11.48 C ATOM 389 C CYS A 48 17.042 8.797 -3.418 1.00 12.56 C ATOM 390 O CYS A 48 17.879 7.901 -3.556 1.00 12.02 O ATOM 391 CB CYS A 48 17.687 10.800 -4.714 1.00 12.84 C ATOM 392 SG CYS A 48 18.183 12.551 -4.907 1.00 12.23 S ATOM 0 H CYS A 48 19.393 10.033 -2.895 1.00 10.88 H new ATOM 0 HA CYS A 48 16.798 10.755 -2.827 1.00 11.48 H new ATOM 0 HB2 CYS A 48 18.360 10.253 -5.148 1.00 12.84 H new ATOM 0 HB3 CYS A 48 16.859 10.672 -5.203 1.00 12.84 H new ATOM 393 N ILE A 49 15.729 8.590 -3.385 1.00 11.81 N ATOM 394 CA ILE A 49 15.129 7.260 -3.513 1.00 12.87 C ATOM 395 C ILE A 49 14.629 7.103 -4.941 1.00 12.30 C ATOM 396 O ILE A 49 13.820 7.901 -5.397 1.00 14.47 O ATOM 397 CB ILE A 49 13.902 7.092 -2.583 1.00 12.12 C ATOM 398 CG1 ILE A 49 14.310 7.293 -1.120 1.00 14.22 C ATOM 399 CG2 ILE A 49 13.272 5.716 -2.798 1.00 13.72 C ATOM 400 CD1 ILE A 49 15.390 6.357 -0.657 1.00 14.25 C ATOM 0 H ILE A 49 15.154 9.222 -3.287 1.00 11.81 H new ATOM 0 HA ILE A 49 15.801 6.602 -3.276 1.00 12.87 H new ATOM 0 HB ILE A 49 13.241 7.767 -2.802 1.00 12.12 H new ATOM 0 HG12 ILE A 49 14.612 8.207 -1.000 1.00 14.22 H new ATOM 0 HG13 ILE A 49 13.529 7.176 -0.556 1.00 14.22 H new ATOM 0 HG21 ILE A 49 12.504 5.616 -2.213 1.00 13.72 H new ATOM 0 HG22 ILE A 49 12.988 5.631 -3.721 1.00 13.72 H new ATOM 0 HG23 ILE A 49 13.924 5.026 -2.596 1.00 13.72 H new ATOM 0 HD11 ILE A 49 15.599 6.538 0.273 1.00 14.25 H new ATOM 0 HD12 ILE A 49 15.085 5.441 -0.747 1.00 14.25 H new ATOM 0 HD13 ILE A 49 16.185 6.487 -1.198 1.00 14.25 H new ATOM 401 N GLU A 50 15.110 6.081 -5.643 1.00 13.46 N ATOM 402 CA GLU A 50 14.697 5.824 -7.022 1.00 14.52 C ATOM 403 C GLU A 50 14.979 6.928 -8.042 1.00 14.48 C ATOM 404 O GLU A 50 14.089 7.357 -8.786 1.00 13.60 O ATOM 405 CB GLU A 50 13.212 5.443 -7.071 1.00 17.98 C ATOM 406 CG GLU A 50 13.047 3.945 -7.078 1.00 26.35 C ATOM 407 CD GLU A 50 11.607 3.478 -7.021 1.00 28.43 C ATOM 408 OE1 GLU A 50 10.715 4.136 -7.617 1.00 30.23 O ATOM 409 OE2 GLU A 50 11.394 2.429 -6.380 1.00 31.48 O ATOM 0 H GLU A 50 15.683 5.518 -5.336 1.00 13.46 H new ATOM 0 HA GLU A 50 15.265 5.088 -7.299 1.00 14.52 H new ATOM 0 HB2 GLU A 50 12.751 5.820 -6.305 1.00 17.98 H new ATOM 0 HB3 GLU A 50 12.802 5.822 -7.864 1.00 17.98 H new ATOM 0 HG2 GLU A 50 13.461 3.588 -7.879 1.00 26.35 H new ATOM 0 HG3 GLU A 50 13.527 3.573 -6.321 1.00 26.35 H new ATOM 410 N LEU A 51 16.230 7.370 -8.078 1.00 13.51 N ATOM 411 CA LEU A 51 16.681 8.393 -9.012 1.00 14.70 C ATOM 412 C LEU A 51 16.907 7.712 -10.366 1.00 15.51 C ATOM 413 O LEU A 51 17.535 6.650 -10.416 1.00 19.40 O ATOM 414 CB LEU A 51 18.001 8.975 -8.506 1.00 16.36 C ATOM 415 CG LEU A 51 18.514 10.268 -9.133 1.00 18.76 C ATOM 416 CD1 LEU A 51 17.565 11.390 -8.807 1.00 18.72 C ATOM 417 CD2 LEU A 51 19.923 10.575 -8.584 1.00 18.52 C ATOM 0 H LEU A 51 16.848 7.081 -7.555 1.00 13.51 H new ATOM 0 HA LEU A 51 16.028 9.106 -9.094 1.00 14.70 H new ATOM 0 HB2 LEU A 51 17.911 9.125 -7.552 1.00 16.36 H new ATOM 0 HB3 LEU A 51 18.686 8.298 -8.623 1.00 16.36 H new ATOM 0 HG LEU A 51 18.566 10.173 -10.097 1.00 18.76 H new ATOM 0 HD11 LEU A 51 17.889 12.214 -9.204 1.00 18.72 H new ATOM 0 HD12 LEU A 51 16.686 11.184 -9.162 1.00 18.72 H new ATOM 0 HD13 LEU A 51 17.508 11.497 -7.845 1.00 18.72 H new ATOM 0 HD21 LEU A 51 20.253 11.397 -8.980 1.00 18.52 H new ATOM 0 HD22 LEU A 51 19.880 10.676 -7.620 1.00 18.52 H new ATOM 0 HD23 LEU A 51 20.523 9.846 -8.806 1.00 18.52 H new ATOM 418 N PRO A 52 16.396 8.300 -11.474 1.00 16.66 N ATOM 419 CA PRO A 52 16.548 7.742 -12.826 1.00 16.74 C ATOM 420 C PRO A 52 18.040 7.707 -13.167 1.00 18.19 C ATOM 421 O PRO A 52 18.798 8.554 -12.693 1.00 17.92 O ATOM 422 CB PRO A 52 15.794 8.745 -13.705 1.00 16.88 C ATOM 423 CG PRO A 52 14.827 9.391 -12.756 1.00 18.80 C ATOM 424 CD PRO A 52 15.655 9.573 -11.531 1.00 15.10 C ATOM 0 HA PRO A 52 16.210 6.840 -12.936 1.00 16.74 H new ATOM 0 HB2 PRO A 52 16.395 9.396 -14.099 1.00 16.88 H new ATOM 0 HB3 PRO A 52 15.335 8.303 -14.436 1.00 16.88 H new ATOM 0 HG2 PRO A 52 14.496 10.236 -13.097 1.00 18.80 H new ATOM 0 HG3 PRO A 52 14.054 8.829 -12.590 1.00 18.80 H new ATOM 0 HD2 PRO A 52 16.249 10.336 -11.604 1.00 15.10 H new ATOM 0 HD3 PRO A 52 15.110 9.712 -10.741 1.00 15.10 H new ATOM 425 N ASP A 53 18.470 6.773 -14.013 1.00 19.42 N ATOM 426 CA ASP A 53 19.895 6.705 -14.294 1.00 20.72 C ATOM 427 C ASP A 53 20.480 7.672 -15.313 1.00 19.46 C ATOM 428 O ASP A 53 21.622 7.502 -15.717 1.00 19.46 O ATOM 429 CB ASP A 53 20.320 5.265 -14.628 1.00 24.96 C ATOM 430 CG ASP A 53 19.673 4.727 -15.891 1.00 26.96 C ATOM 431 OD1 ASP A 53 18.868 5.429 -16.552 1.00 27.48 O ATOM 432 OD2 ASP A 53 19.979 3.566 -16.218 1.00 29.96 O ATOM 0 H ASP A 53 17.977 6.195 -14.417 1.00 19.42 H new ATOM 0 HA ASP A 53 20.280 7.011 -13.458 1.00 20.72 H new ATOM 0 HB2 ASP A 53 21.284 5.234 -14.727 1.00 24.96 H new ATOM 0 HB3 ASP A 53 20.093 4.686 -13.884 1.00 24.96 H new ATOM 433 N ASN A 54 19.729 8.681 -15.745 1.00 16.72 N ATOM 434 CA ASN A 54 20.323 9.663 -16.653 1.00 16.17 C ATOM 435 C ASN A 54 20.819 10.838 -15.777 1.00 15.91 C ATOM 436 O ASN A 54 21.416 11.814 -16.267 1.00 16.87 O ATOM 437 CB ASN A 54 19.308 10.143 -17.698 1.00 17.30 C ATOM 438 CG ASN A 54 18.099 10.798 -17.080 1.00 18.27 C ATOM 439 OD1 ASN A 54 17.425 10.203 -16.240 1.00 18.18 O ATOM 440 ND2 ASN A 54 17.812 12.025 -17.496 1.00 17.93 N ATOM 0 H ASN A 54 18.906 8.815 -15.536 1.00 16.72 H new ATOM 0 HA ASN A 54 21.057 9.269 -17.150 1.00 16.17 H new ATOM 0 HB2 ASN A 54 19.740 10.771 -18.298 1.00 17.30 H new ATOM 0 HB3 ASN A 54 19.022 9.388 -18.236 1.00 17.30 H new ATOM 0 HD21 ASN A 54 17.129 12.439 -17.176 1.00 17.93 H new ATOM 0 HD22 ASN A 54 18.309 12.406 -18.085 1.00 17.93 H new ATOM 441 N VAL A 55 20.580 10.721 -14.471 1.00 14.66 N ATOM 442 CA VAL A 55 20.996 11.728 -13.488 1.00 14.27 C ATOM 443 C VAL A 55 22.236 11.189 -12.767 1.00 14.74 C ATOM 444 O VAL A 55 22.266 10.021 -12.380 1.00 14.98 O ATOM 445 CB VAL A 55 19.869 11.974 -12.463 1.00 14.60 C ATOM 446 CG1 VAL A 55 20.331 12.953 -11.372 1.00 14.07 C ATOM 447 CG2 VAL A 55 18.640 12.522 -13.203 1.00 13.58 C ATOM 0 H VAL A 55 20.168 10.050 -14.126 1.00 14.66 H new ATOM 0 HA VAL A 55 21.192 12.568 -13.932 1.00 14.27 H new ATOM 0 HB VAL A 55 19.638 11.139 -12.026 1.00 14.60 H new ATOM 0 HG11 VAL A 55 19.611 13.095 -10.738 1.00 14.07 H new ATOM 0 HG12 VAL A 55 21.100 12.584 -10.910 1.00 14.07 H new ATOM 0 HG13 VAL A 55 20.575 13.799 -11.779 1.00 14.07 H new ATOM 0 HG21 VAL A 55 17.924 12.681 -12.568 1.00 13.58 H new ATOM 0 HG22 VAL A 55 18.872 13.355 -13.643 1.00 13.58 H new ATOM 0 HG23 VAL A 55 18.347 11.877 -13.866 1.00 13.58 H new ATOM 448 N PRO A 56 23.261 12.041 -12.551 1.00 15.03 N ATOM 449 CA PRO A 56 24.497 11.614 -11.882 1.00 15.33 C ATOM 450 C PRO A 56 24.348 11.322 -10.396 1.00 14.42 C ATOM 451 O PRO A 56 23.562 11.968 -9.710 1.00 12.86 O ATOM 452 CB PRO A 56 25.456 12.794 -12.097 1.00 14.71 C ATOM 453 CG PRO A 56 24.768 13.704 -13.073 1.00 17.85 C ATOM 454 CD PRO A 56 23.300 13.484 -12.836 1.00 16.95 C ATOM 0 HA PRO A 56 24.803 10.771 -12.252 1.00 15.33 H new ATOM 0 HB2 PRO A 56 25.637 13.252 -11.262 1.00 14.71 H new ATOM 0 HB3 PRO A 56 26.309 12.491 -12.445 1.00 14.71 H new ATOM 0 HG2 PRO A 56 25.014 14.630 -12.923 1.00 17.85 H new ATOM 0 HG3 PRO A 56 25.013 13.490 -13.987 1.00 17.85 H new ATOM 0 HD2 PRO A 56 22.967 14.012 -12.093 1.00 16.95 H new ATOM 0 HD3 PRO A 56 22.766 13.717 -13.612 1.00 16.95 H new ATOM 455 N ILE A 57 25.116 10.351 -9.907 1.00 15.78 N ATOM 456 CA ILE A 57 25.124 10.019 -8.485 1.00 14.59 C ATOM 457 C ILE A 57 26.588 10.042 -8.075 1.00 13.63 C ATOM 458 O ILE A 57 27.478 10.007 -8.931 1.00 13.47 O ATOM 459 CB ILE A 57 24.530 8.624 -8.175 1.00 17.13 C ATOM 460 CG1 ILE A 57 25.280 7.531 -8.944 1.00 17.97 C ATOM 461 CG2 ILE A 57 23.034 8.623 -8.504 1.00 18.05 C ATOM 462 CD1 ILE A 57 25.003 6.121 -8.421 1.00 19.74 C ATOM 0 H ILE A 57 25.643 9.870 -10.386 1.00 15.78 H new ATOM 0 HA ILE A 57 24.572 10.653 -8.000 1.00 14.59 H new ATOM 0 HB ILE A 57 24.637 8.431 -7.230 1.00 17.13 H new ATOM 0 HG12 ILE A 57 25.032 7.576 -9.881 1.00 17.97 H new ATOM 0 HG13 ILE A 57 26.233 7.706 -8.894 1.00 17.97 H new ATOM 0 HG21 ILE A 57 22.660 7.749 -8.310 1.00 18.05 H new ATOM 0 HG22 ILE A 57 22.584 9.293 -7.966 1.00 18.05 H new ATOM 0 HG23 ILE A 57 22.909 8.826 -9.444 1.00 18.05 H new ATOM 0 HD11 ILE A 57 25.504 5.477 -8.946 1.00 19.74 H new ATOM 0 HD12 ILE A 57 25.274 6.061 -7.492 1.00 19.74 H new ATOM 0 HD13 ILE A 57 24.055 5.929 -8.493 1.00 19.74 H new ATOM 463 N ARG A 58 26.840 10.122 -6.777 1.00 13.15 N ATOM 464 CA ARG A 58 28.201 10.158 -6.274 1.00 12.27 C ATOM 465 C ARG A 58 28.772 8.749 -6.371 1.00 14.33 C ATOM 466 O ARG A 58 28.172 7.797 -5.871 1.00 14.33 O ATOM 467 CB ARG A 58 28.199 10.622 -4.821 1.00 13.70 C ATOM 468 CG ARG A 58 29.569 10.736 -4.161 1.00 15.51 C ATOM 469 CD ARG A 58 30.393 11.857 -4.792 1.00 14.90 C ATOM 470 NE ARG A 58 31.475 12.348 -3.938 1.00 14.89 N ATOM 471 CZ ARG A 58 32.678 11.789 -3.801 1.00 16.09 C ATOM 472 NH1 ARG A 58 33.009 10.683 -4.447 1.00 14.09 N ATOM 473 NH2 ARG A 58 33.578 12.374 -3.025 1.00 18.33 N ATOM 0 H ARG A 58 26.233 10.157 -6.169 1.00 13.15 H new ATOM 0 HA ARG A 58 28.740 10.775 -6.793 1.00 12.27 H new ATOM 0 HB2 ARG A 58 27.764 11.488 -4.776 1.00 13.70 H new ATOM 0 HB3 ARG A 58 27.659 10.005 -4.303 1.00 13.70 H new ATOM 0 HG2 ARG A 58 29.461 10.905 -3.212 1.00 15.51 H new ATOM 0 HG3 ARG A 58 30.043 9.894 -4.247 1.00 15.51 H new ATOM 0 HD2 ARG A 58 30.771 11.539 -5.627 1.00 14.90 H new ATOM 0 HD3 ARG A 58 29.804 12.596 -5.010 1.00 14.90 H new ATOM 0 HE ARG A 58 31.321 13.062 -3.483 1.00 14.89 H new ATOM 0 HH11 ARG A 58 32.442 10.306 -4.972 1.00 14.09 H new ATOM 0 HH12 ARG A 58 33.791 10.342 -4.342 1.00 14.09 H new ATOM 0 HH21 ARG A 58 33.383 13.105 -2.617 1.00 18.33 H new ATOM 0 HH22 ARG A 58 34.357 12.022 -2.929 1.00 18.33 H new ATOM 474 N VAL A 59 29.926 8.616 -7.016 1.00 13.80 N ATOM 475 CA VAL A 59 30.568 7.311 -7.161 1.00 14.39 C ATOM 476 C VAL A 59 31.973 7.428 -6.565 1.00 14.51 C ATOM 477 O VAL A 59 32.413 8.518 -6.246 1.00 14.68 O ATOM 478 CB VAL A 59 30.671 6.891 -8.645 1.00 14.54 C ATOM 479 CG1 VAL A 59 29.283 6.823 -9.263 1.00 15.15 C ATOM 480 CG2 VAL A 59 31.568 7.856 -9.404 1.00 14.34 C ATOM 0 H VAL A 59 30.355 9.268 -7.378 1.00 13.80 H new ATOM 0 HA VAL A 59 30.041 6.636 -6.705 1.00 14.39 H new ATOM 0 HB VAL A 59 31.070 6.009 -8.701 1.00 14.54 H new ATOM 0 HG11 VAL A 59 29.355 6.559 -10.194 1.00 15.15 H new ATOM 0 HG12 VAL A 59 28.747 6.172 -8.784 1.00 15.15 H new ATOM 0 HG13 VAL A 59 28.860 7.694 -9.207 1.00 15.15 H new ATOM 0 HG21 VAL A 59 31.625 7.583 -10.333 1.00 14.34 H new ATOM 0 HG22 VAL A 59 31.197 8.751 -9.353 1.00 14.34 H new ATOM 0 HG23 VAL A 59 32.455 7.851 -9.011 1.00 14.34 H new ATOM 481 N PRO A 60 32.682 6.302 -6.389 1.00 14.27 N ATOM 482 CA PRO A 60 34.034 6.369 -5.820 1.00 14.32 C ATOM 483 C PRO A 60 34.937 7.302 -6.623 1.00 14.77 C ATOM 484 O PRO A 60 34.895 7.324 -7.871 1.00 14.51 O ATOM 485 CB PRO A 60 34.503 4.915 -5.879 1.00 14.41 C ATOM 486 CG PRO A 60 33.221 4.164 -5.629 1.00 15.04 C ATOM 487 CD PRO A 60 32.231 4.901 -6.515 1.00 16.03 C ATOM 0 HA PRO A 60 34.055 6.733 -4.921 1.00 14.32 H new ATOM 0 HB2 PRO A 60 34.892 4.693 -6.739 1.00 14.41 H new ATOM 0 HB3 PRO A 60 35.174 4.722 -5.206 1.00 14.41 H new ATOM 0 HG2 PRO A 60 33.297 3.228 -5.873 1.00 15.04 H new ATOM 0 HG3 PRO A 60 32.961 4.193 -4.695 1.00 15.04 H new ATOM 0 HD2 PRO A 60 32.266 4.590 -7.433 1.00 16.03 H new ATOM 0 HD3 PRO A 60 31.317 4.786 -6.211 1.00 16.03 H new ATOM 488 N GLY A 61 35.750 8.067 -5.903 1.00 15.15 N ATOM 489 CA GLY A 61 36.651 9.006 -6.541 1.00 16.45 C ATOM 490 C GLY A 61 36.631 10.373 -5.884 1.00 17.61 C ATOM 491 O GLY A 61 36.035 10.571 -4.820 1.00 17.27 O ATOM 0 H GLY A 61 35.792 8.055 -5.044 1.00 15.15 H new ATOM 0 HA2 GLY A 61 37.554 8.652 -6.515 1.00 16.45 H new ATOM 0 HA3 GLY A 61 36.409 9.097 -7.476 1.00 16.45 H new ATOM 492 N LYS A 62 37.253 11.332 -6.559 1.00 17.53 N ATOM 493 CA LYS A 62 37.377 12.694 -6.061 1.00 16.30 C ATOM 494 C LYS A 62 36.319 13.665 -6.572 1.00 16.45 C ATOM 495 O LYS A 62 35.977 13.653 -7.749 1.00 15.23 O ATOM 496 CB LYS A 62 38.773 13.215 -6.454 1.00 17.79 C ATOM 497 CG LYS A 62 39.022 14.679 -6.237 1.00 20.60 C ATOM 498 CD LYS A 62 40.470 15.056 -6.573 1.00 21.20 C ATOM 499 CE LYS A 62 40.739 16.496 -6.158 1.00 23.33 C ATOM 500 NZ LYS A 62 42.176 16.840 -6.313 1.00 24.77 N ATOM 0 H LYS A 62 37.619 11.208 -7.327 1.00 17.53 H new ATOM 0 HA LYS A 62 37.247 12.653 -5.101 1.00 16.30 H new ATOM 0 HB2 LYS A 62 39.437 12.716 -5.953 1.00 17.79 H new ATOM 0 HB3 LYS A 62 38.919 13.017 -7.392 1.00 17.79 H new ATOM 0 HG2 LYS A 62 38.415 15.197 -6.788 1.00 20.60 H new ATOM 0 HG3 LYS A 62 38.832 14.908 -5.314 1.00 20.60 H new ATOM 0 HD2 LYS A 62 41.083 14.459 -6.115 1.00 21.20 H new ATOM 0 HD3 LYS A 62 40.628 14.950 -7.524 1.00 21.20 H new ATOM 0 HE2 LYS A 62 40.200 17.097 -6.696 1.00 23.33 H new ATOM 0 HE3 LYS A 62 40.471 16.625 -5.235 1.00 23.33 H new ATOM 0 HZ1 LYS A 62 42.412 17.421 -5.682 1.00 24.77 H new ATOM 0 HZ2 LYS A 62 42.668 16.102 -6.236 1.00 24.77 H new ATOM 0 HZ3 LYS A 62 42.310 17.203 -7.115 1.00 24.77 H new ATOM 501 N CYS A 63 35.799 14.500 -5.672 1.00 14.40 N ATOM 502 CA CYS A 63 34.856 15.548 -6.040 1.00 15.70 C ATOM 503 C CYS A 63 35.780 16.664 -6.557 1.00 18.31 C ATOM 504 O CYS A 63 36.715 17.078 -5.862 1.00 17.08 O ATOM 505 CB CYS A 63 34.070 16.020 -4.797 1.00 13.84 C ATOM 506 SG CYS A 63 33.518 17.757 -4.864 1.00 17.48 S ATOM 0 H CYS A 63 35.985 14.472 -4.833 1.00 14.40 H new ATOM 0 HA CYS A 63 34.191 15.268 -6.689 1.00 15.70 H new ATOM 0 HB2 CYS A 63 33.293 15.450 -4.684 1.00 13.84 H new ATOM 0 HB3 CYS A 63 34.627 15.900 -4.012 1.00 13.84 H new ATOM 507 N HIS A 64 35.545 17.129 -7.775 1.00 19.06 N ATOM 508 CA HIS A 64 36.400 18.159 -8.359 1.00 22.57 C ATOM 509 C HIS A 64 35.633 19.163 -9.232 1.00 23.63 C ATOM 510 O HIS A 64 34.382 19.168 -9.193 1.00 22.82 O ATOM 511 CB HIS A 64 37.525 17.498 -9.178 1.00 22.84 C ATOM 512 CG HIS A 64 37.042 16.485 -10.173 1.00 25.27 C ATOM 513 ND1 HIS A 64 37.028 16.719 -11.533 1.00 25.54 N ATOM 514 CD2 HIS A 64 36.530 15.241 -10.003 1.00 23.29 C ATOM 515 CE1 HIS A 64 36.529 15.664 -12.155 1.00 23.81 C ATOM 516 NE2 HIS A 64 36.218 14.754 -11.249 1.00 25.42 N ATOM 517 OXT HIS A 64 36.309 19.940 -9.938 1.00 27.46 O ATOM 0 H HIS A 64 34.901 16.866 -8.280 1.00 19.06 H new ATOM 0 HA HIS A 64 36.774 18.665 -7.621 1.00 22.57 H new ATOM 0 HB2 HIS A 64 38.019 18.188 -9.647 1.00 22.84 H new ATOM 0 HB3 HIS A 64 38.146 17.069 -8.569 1.00 22.84 H new ATOM 0 HD1 HIS A 64 37.301 17.439 -11.916 1.00 25.54 H new ATOM 0 HD2 HIS A 64 36.412 14.799 -9.193 1.00 23.29 H new ATOM 0 HE1 HIS A 64 36.416 15.577 -13.074 1.00 23.81 H new TER 518 HIS A 64 HETATM 519 O HOH A 67 31.633 15.040 -2.240 1.00 2.91 O HETATM 520 O HOH A 68 7.824 11.837 -6.410 1.00 18.60 O HETATM 521 O HOH A 69 24.010 14.568 -2.726 1.00 11.63 O HETATM 522 O HOH A 70 10.198 16.481 2.410 1.00 16.73 O HETATM 523 O HOH A 71 25.985 7.522 -3.964 1.00 19.60 O HETATM 524 O HOH A 72 14.786 11.249 -16.347 1.00 22.00 O HETATM 525 O HOH A 73 12.935 20.042 6.047 1.00 24.63 O HETATM 526 O HOH A 74 29.348 11.363 -10.464 1.00 20.10 O HETATM 527 O HOH A 75 29.163 14.145 -11.444 1.00 22.14 O HETATM 528 O HOH A 76 27.022 8.976 -11.845 1.00 25.14 O HETATM 529 O HOH A 77 12.454 10.194 1.422 1.00 23.32 O HETATM 530 O HOH A 78 14.354 19.399 7.962 1.00 29.51 O HETATM 531 O HOH A 79 12.205 14.673 3.100 1.00 22.81 O HETATM 532 O HOH A 80 36.475 14.368 -2.741 1.00 21.73 O HETATM 533 O HOH A 81 16.080 22.030 -3.583 1.00 24.44 O HETATM 534 O HOH A 82 17.803 4.000 0.240 1.00 20.38 O HETATM 535 O HOH A 83 38.043 16.567 -3.107 1.00 29.92 O HETATM 536 O HOH A 84 7.039 4.310 -0.730 1.00 22.29 O HETATM 537 O HOH A 85 22.948 17.381 -10.619 1.00 24.59 O HETATM 538 O HOH A 86 27.847 5.022 -5.796 1.00 29.46 O HETATM 539 O HOH A 87 36.008 11.587 -9.894 1.00 28.67 O HETATM 540 O HOH A 88 29.462 5.134 -3.892 1.00 28.77 O HETATM 541 O HOH A 89 15.761 14.223 10.041 1.00 32.98 O HETATM 542 O HOH A 90 13.150 17.502 8.960 1.00 35.22 O HETATM 543 O HOH A 91 35.512 8.779 -10.432 1.00 35.37 O HETATM 544 O HOH A 92 30.419 17.943 -2.012 1.00 28.08 O HETATM 545 O HOH A 93 21.302 21.433 -9.665 1.00 34.23 O HETATM 546 O HOH A 94 30.993 7.663 6.994 1.00 41.85 O HETATM 547 O HOH A 95 34.717 12.603 -12.452 1.00 35.32 O HETATM 548 O HOH A 96 29.062 21.953 -8.985 1.00 31.92 O HETATM 549 O HOH A 97 9.497 12.754 -9.388 1.00 37.95 O HETATM 550 O HOH A 98 9.933 0.955 -8.684 1.00 32.55 O HETATM 551 O HOH A 99 19.752 22.634 9.646 1.00 41.65 O HETATM 552 O HOH A 100 29.646 15.026 7.182 1.00 28.00 O HETATM 553 O HOH A 101 16.872 22.421 -6.154 1.00 30.59 O HETATM 554 O HOH A 102 16.908 5.172 2.546 1.00 31.43 O HETATM 555 O HOH A 103 17.021 16.007 -14.383 1.00 40.44 O HETATM 556 O HOH A 104 11.945 7.383 -10.368 1.00 27.79 O HETATM 557 O HOH A 105 9.548 18.349 -1.713 1.00 36.52 O HETATM 558 O HOH A 106 26.081 17.907 8.881 1.00 41.65 O HETATM 559 O HOH A 107 34.239 4.966 -9.577 1.00 32.75 O HETATM 560 O HOH A 108 8.202 17.211 -4.602 1.00 39.45 O HETATM 561 O HOH A 109 22.227 0.431 -11.165 1.00 46.81 O HETATM 562 O HOH A 110 25.353 6.493 2.715 1.00 41.34 O HETATM 563 O HOH A 111 31.854 14.121 0.426 1.00 44.96 O HETATM 564 O HOH A 112 44.247 15.027 -6.231 1.00 39.71 O HETATM 565 O HOH A 113 10.344 7.135 -1.053 1.00 46.14 O HETATM 566 O HOH A 114 9.299 22.703 -0.838 1.00 35.91 O HETATM 567 O HOH A 115 36.324 21.990 -12.143 1.00 47.17 O HETATM 568 O HOH A 116 20.882 6.025 3.347 1.00 46.97 O CONECT 110 506 CONECT 144 295 CONECT 195 372 CONECT 225 392 CONECT 295 144 CONECT 372 195 CONECT 392 225 CONECT 506 110 END