USER MOD reduce.3.24.130724 H: found=0, std=0, add=535, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-MAY-12 4F98 TITLE CRYSTAL STRUCTURE OF A DUF2790 FAMILY PROTEIN (PA3229) FROM TITLE 2 PSEUDOMONAS AERUGINOSA PAO1 AT 1.26 A RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1; SOURCE 5 GENE: PA3229; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: PB1; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: SPEEDET KEYWDS PF10976 FAMILY PROTEIN, DUF2790, STRUCTURAL GENOMICS, JOINT CENTER KEYWDS 2 FOR STRUCTURAL GENOMICS, JCSG, PROTEIN STRUCTURE INITIATIVE, PSI- KEYWDS 3 BIOLOGY, UNKNOWN FUNCTION EXPDTA X-RAY DIFFRACTION AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) REVDAT 2 24-DEC-14 4F98 1 TITLE REVDAT 1 18-JUL-12 4F98 0 JRNL AUTH JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) JRNL TITL CRYSTAL STRUCTURE OF A HYPOTHETICAL PROTEIN (PA3229) FROM JRNL TITL 2 PSEUDOMONAS AERUGINOSA PAO1 AT 1.26 A RESOLUTION JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 1.26 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0110 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD WITH PHASES REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.26 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.54 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.2 REMARK 3 NUMBER OF REFLECTIONS : 15593 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 + TEST SET) : 0.145 REMARK 3 R VALUE (WORKING SET) : 0.144 REMARK 3 FREE R VALUE : 0.169 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 779 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.26 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.29 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1062 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.38 REMARK 3 BIN R VALUE (WORKING SET) : 0.2340 REMARK 3 BIN FREE R VALUE SET COUNT : 62 REMARK 3 BIN FREE R VALUE : 0.2310 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 482 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 6 REMARK 3 SOLVENT ATOMS : 67 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 12.01 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 15.86 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.23000 REMARK 3 B22 (A**2) : -0.38000 REMARK 3 B33 (A**2) : 0.61000 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 OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.047 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.044 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.032 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.684 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.977 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.976 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 562 ; 0.013 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 385 ; 0.003 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 776 ; 1.565 ; 1.954 REMARK 3 BOND ANGLES OTHERS (DEGREES): 944 ; 1.192 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 79 ; 5.866 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 27 ;21.873 ;23.333 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 95 ;10.029 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 4 ;19.799 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 84 ; 0.091 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 645 ; 0.006 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 118 ; 0.002 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 334 ; 2.355 ; 3.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 137 ; 0.988 ; 3.000 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 552 ; 3.448 ; 5.000 REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 228 ; 4.055 ; 8.000 REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 214 ; 5.403 ;11.000 REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): 947 ; 1.487 ; 3.000 REMARK 3 SPHERICITY; FREE ATOMS (A**2): 67 ;10.190 ; 5.000 REMARK 3 SPHERICITY; BONDED ATOMS (A**2): 925 ; 4.129 ; 5.000 REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 1.HYDROGENS HAVE BEEN ADDED IN THE REMARK 3 RIDING POSITIONS. 2.A MET-INHIBITION PROTOCOL WAS USED FOR REMARK 3 SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE REMARK 3 OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 REMARK 3 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET REMARK 3 INCORPORATION. REMARK 4 REMARK 4 4F98 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAY-12. REMARK 100 THE RCSB ID CODE IS RCSB072614. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 02-MAY-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL9-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.91837,0.97906,0.97884 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL REMARK 200 OPTICS : DOUBLE CRYSTAL MONOCHROMATOR REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15636 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.260 REMARK 200 RESOLUTION RANGE LOW (A) : 38.541 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.3 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.05500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 13.6600 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.26 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.31 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.7 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.73700 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: MAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: SHELXD,SHARP REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 31.50 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.80 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20.0% GLYCEROL 24.0% POLYETHYLENE REMARK 280 GLYCOL 1500, NANODROP, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE REMARK 280 277K 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 19.27050 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 29.36400 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 19.27050 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 29.36400 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2510 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 7160 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL 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 350 BIOMT1 2 -1.000000 0.000000 0.000000 77.08200 REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY A 0 REMARK 465 GLN A 21 REMARK 465 ASP A 22 REMARK 465 VAL A 23 REMARK 465 ASP A 24 REMARK 465 ASN A 87 REMARK 465 GLY A 88 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 LYS A 25 CB CG CD CE NZ REMARK 470 GLN A 41 CG CD OE1 NE2 REMARK 470 ARG A 56 CZ NH1 NH2 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 PHE A 78 -162.25 -160.97 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 101 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: JCSG-417383 RELATED DB: TARGETTRACK REMARK 999 REMARK 999 SEQUENCE REMARK 999 THIS CONSTRUCT (RESIDUES 21-88) WAS EXPRESSED WITH A PURIFICATION REMARK 999 TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE REMARK 999 LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE. DBREF 4F98 A 21 88 UNP Q9HZ11 Q9HZ11_PSEAE 21 88 SEQADV 4F98 GLY A 0 UNP Q9HZ11 LEADER SEQUENCE SEQRES 1 A 69 GLY GLN ASP VAL ASP LYS ASP PRO GLY ARG GLY LEU PRO SEQRES 2 A 69 VAL GLU GLU TYR HIS TYR GLY MSE GLN LEU ASP VAL LYS SEQRES 3 A 69 ASN VAL LEU HIS ARG THR ASP ASN SER THR ARG THR GLY SEQRES 4 A 69 VAL VAL PRO VAL THR VAL VAL TYR GLU ASP HIS SER GLY SEQRES 5 A 69 GLU LEU HIS LYS ILE ARG PHE LEU GLU TRP GLY GLY SER SEQRES 6 A 69 THR SER ASN GLY MODRES 4F98 MSE A 40 MET SELENOMETHIONINE HET MSE A 40 13 HET GOL A 101 6 HETNAM MSE SELENOMETHIONINE HETNAM GOL GLYCEROL HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL FORMUL 1 MSE C5 H11 N O2 SE FORMUL 2 GOL C3 H8 O3 FORMUL 3 HOH *67(H2 O) SHEET 1 A 3 ASN A 46 ARG A 50 0 SHEET 2 A 3 VAL A 59 GLU A 67 -1 O GLU A 67 N ASN A 46 SHEET 3 A 3 LEU A 73 TRP A 81 -1 O GLU A 80 N VAL A 60 LINK C GLY A 39 N MSE A 40 1555 1555 1.33 LINK C MSE A 40 N GLN A 41 1555 1555 1.33 SITE *** AC1 9 ARG A 29 TYR A 36 TYR A 38 GLY A 39 SITE *** AC1 9 PHE A 78 LEU A 79 TRP A 81 HOH A 204 SITE *** AC1 9 HOH A 216 CRYST1 38.541 58.728 24.600 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 0.025946 0.000000 0.000000 0.00000 SCALE2 0.000000 0.017028 0.000000 0.00000 SCALE3 0.000000 0.000000 0.040650 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 36 TYR OH A: rot 143:sc= 1.79 USER MOD Set 1.2: A 36 TYR OH B: rot 0:sc= 0.436 USER MOD Set 1.3: A 101 GOL O2 : rot -123:sc= 1.29 USER MOD Set 1.4: A 101 GOL O3 : rot 49:sc= 1.62 USER MOD Single : A 37 HIS : no HD1:sc= 2.24 K(o=2.2,f=-7.4!) USER MOD Single : A 38 TYR OH : rot 30:sc= 1.3 USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= 2.8 (180deg=2.69) USER MOD Single : A 46 ASN : amide:sc= 0.445 X(o=0.44,f=-0.01) USER MOD Single : A 49 HIS : no HD1:sc= -0.0251 X(o=-0.025,f=-0.053) USER MOD Single : A 51 THR OG1 : rot -150:sc= 0.608 USER MOD Single : A 53 ASN : amide:sc= 2.74 K(o=2.7,f=0.17) USER MOD Single : A 54 SER OG A: rot -89:sc= 1.21 USER MOD Single : A 54 SER OG B: rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -69:sc= 0.867 USER MOD Single : A 57 THR OG1A: rot 180:sc= 0 USER MOD Single : A 57 THR OG1B: rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 82:sc= 0.602 USER MOD Single : A 66 TYR OH : rot -163:sc= 2.5 USER MOD Single : A 69 HIS : no HE2:sc= 2.43 K(o=2.4,f=-8.2!) USER MOD Single : A 70 SER OG A: rot 84:sc= 0.714 USER MOD Single : A 70 SER OG B: rot -43:sc= 2.24 USER MOD Single : A 74 HIS : no HD1:sc= 0.864 K(o=1.1,f=-5.7!) USER MOD Single : A 75 LYS NZ :NH3+ -164:sc= 1.95 (180deg=1.58) USER MOD Single : A 84 SER OG : rot 61:sc= 1.07 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0.0032 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 101 GOL O1 : rot -30:sc= 0.822 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 25 27.486 17.008 13.829 1.00 39.34 N ANISOU 1 N LYS A 25 4927 5139 4879 -40 -105 -118 N ATOM 2 CA LYS A 25 28.618 17.919 13.443 1.00 39.14 C ANISOU 2 CA LYS A 25 4874 5155 4843 -46 -176 -51 C ATOM 3 C LYS A 25 29.816 17.766 14.390 1.00 35.85 C ANISOU 3 C LYS A 25 4700 4548 4370 113 -45 -139 C ATOM 4 O LYS A 25 30.777 17.058 14.066 1.00 36.81 O ANISOU 4 O LYS A 25 4669 4857 4457 232 141 -249 O ATOM 5 N ASP A 26 29.763 18.496 15.514 1.00 32.09 N ANISOU 5 N ASP A 26 4208 4184 3799 116 75 106 N ATOM 6 CA AASP A 26 30.727 18.339 16.618 0.50 28.34 C ANISOU 6 CA AASP A 26 3785 3570 3411 -48 195 31 C ATOM 7 CA BASP A 26 30.730 18.380 16.619 0.50 29.03 C ANISOU 7 CA BASP A 26 3870 3691 3469 -48 204 33 C ATOM 8 C ASP A 26 29.926 18.133 17.905 1.00 24.43 C ANISOU 8 C ASP A 26 3393 2866 3023 -53 159 -28 C ATOM 9 O ASP A 26 29.573 19.088 18.609 1.00 20.58 O ANISOU 9 O ASP A 26 3357 2320 2141 -237 70 173 O ATOM 10 CB AASP A 26 31.721 19.496 16.753 0.50 29.04 C ANISOU 10 CB AASP A 26 3752 3697 3582 -9 106 118 C ATOM 11 CB BASP A 26 31.670 19.612 16.742 0.50 30.68 C ANISOU 11 CB BASP A 26 3986 3922 3748 -88 140 90 C ATOM 12 CG AASP A 26 32.860 19.155 17.699 0.50 29.56 C ANISOU 12 CG AASP A 26 3833 3761 3637 89 54 113 C ATOM 13 CG BASP A 26 30.941 20.954 16.633 0.50 33.17 C ANISOU 13 CG BASP A 26 4286 4219 4097 120 164 24 C ATOM 14 OD1AASP A 26 32.829 18.044 18.297 0.50 20.28 O ANISOU 14 OD1AASP A 26 1731 3379 2592 395 -477 -251 O ATOM 15 OD1BASP A 26 29.787 20.981 16.160 0.50 37.43 O ANISOU 15 OD1BASP A 26 4473 5267 4478 -17 -117 -43 O ATOM 16 OD2AASP A 26 33.784 19.986 17.833 0.50 34.75 O ANISOU 16 OD2AASP A 26 4334 4257 4611 -137 12 115 O ATOM 17 OD2BASP A 26 31.527 21.984 17.021 0.50 36.95 O ANISOU 17 OD2BASP A 26 4548 4684 4807 -218 110 -111 O ATOM 0 H AASP A 26 29.166 19.098 15.658 0.50 32.09 H new ATOM 0 H BASP A 26 29.152 19.084 15.658 0.50 32.09 H new ATOM 0 HA AASP A 26 31.286 17.570 16.427 0.50 29.03 H new ATOM 0 HA BASP A 26 31.330 17.638 16.446 0.50 29.03 H new ATOM 0 HB2AASP A 26 32.081 19.716 15.880 0.50 30.68 H new ATOM 0 HB2BASP A 26 32.133 19.572 17.594 0.50 30.68 H new ATOM 0 HB3AASP A 26 31.257 20.284 17.076 0.50 30.68 H new ATOM 0 HB3BASP A 26 32.347 19.563 16.049 0.50 30.68 H new ATOM 18 N PRO A 27 29.620 16.860 18.215 1.00 19.75 N ANISOU 18 N PRO A 27 2785 2362 2356 24 172 -181 N ATOM 19 CA PRO A 27 28.806 16.615 19.406 1.00 17.69 C ANISOU 19 CA PRO A 27 2479 2081 2161 0 -41 -138 C ATOM 20 C PRO A 27 29.495 16.924 20.735 1.00 15.74 C ANISOU 20 C PRO A 27 2097 1873 2008 -8 -23 47 C ATOM 21 O PRO A 27 28.814 17.078 21.724 1.00 16.90 O ANISOU 21 O PRO A 27 1809 2354 2257 -110 -39 76 O ATOM 22 CB PRO A 27 28.445 15.118 19.310 1.00 19.65 C ANISOU 22 CB PRO A 27 2684 2217 2564 -333 -129 -127 C ATOM 23 CG PRO A 27 29.116 14.593 18.140 1.00 22.36 C ANISOU 23 CG PRO A 27 3083 2420 2989 -29 83 -33 C ATOM 24 CD PRO A 27 29.967 15.604 17.519 1.00 19.50 C ANISOU 24 CD PRO A 27 2544 2570 2294 22 173 -420 C ATOM 0 HA PRO A 27 28.040 17.210 19.413 1.00 17.69 H new ATOM 0 HB2 PRO A 27 28.728 14.645 20.108 1.00 19.65 H new ATOM 0 HB3 PRO A 27 27.485 15.001 19.236 1.00 19.65 H new ATOM 0 HG2 PRO A 27 29.653 13.824 18.390 1.00 22.36 H new ATOM 0 HG3 PRO A 27 28.458 14.283 17.499 1.00 22.36 H new ATOM 0 HD2 PRO A 27 30.907 15.389 17.627 1.00 19.50 H new ATOM 0 HD3 PRO A 27 29.798 15.670 16.566 1.00 19.50 H new ATOM 25 N GLY A 28 30.819 17.026 20.740 1.00 16.57 N ANISOU 25 N GLY A 28 2016 2024 2254 108 119 -224 N ATOM 26 CA GLY A 28 31.556 17.382 21.937 1.00 16.99 C ANISOU 26 CA GLY A 28 2022 2044 2389 -71 53 -169 C ATOM 27 C GLY A 28 31.505 18.842 22.323 1.00 16.16 C ANISOU 27 C GLY A 28 1738 2034 2366 2 208 -197 C ATOM 28 O GLY A 28 31.860 19.158 23.454 1.00 15.31 O ANISOU 28 O GLY A 28 1431 1944 2440 186 90 -187 O ATOM 0 H GLY A 28 31.312 16.890 20.049 1.00 16.57 H new ATOM 0 HA2 GLY A 28 31.214 16.856 22.677 1.00 16.99 H new ATOM 0 HA3 GLY A 28 32.484 17.128 21.814 1.00 16.99 H new ATOM 29 N ARG A 29 31.042 19.704 21.408 1.00 16.19 N ANISOU 29 N ARG A 29 2125 1995 2029 -143 416 -133 N ATOM 30 CA ARG A 29 31.004 21.177 21.593 1.00 18.23 C ANISOU 30 CA ARG A 29 2674 2054 2198 -36 313 -113 C ATOM 31 C ARG A 29 30.302 21.534 22.881 1.00 14.13 C ANISOU 31 C ARG A 29 2010 1629 1727 -188 249 34 C ATOM 32 O ARG A 29 29.162 21.125 23.079 1.00 15.75 O ANISOU 32 O ARG A 29 1761 2097 2124 9 -106 114 O ATOM 33 CB ARG A 29 30.257 21.885 20.421 1.00 20.58 C ANISOU 33 CB ARG A 29 3182 2172 2463 69 207 30 C ATOM 34 CG ARG A 29 30.090 23.442 20.510 1.00 22.13 C ANISOU 34 CG ARG A 29 3291 2440 2674 128 -90 -30 C ATOM 35 CD ARG A 29 29.370 24.019 19.275 1.00 24.09 C ANISOU 35 CD ARG A 29 3163 3219 2769 4 -130 135 C ATOM 36 NE ARG A 29 29.436 25.488 19.214 1.00 26.68 N ANISOU 36 NE ARG A 29 3525 3432 3178 -45 167 -153 N ATOM 37 CZ ARG A 29 28.980 26.255 18.212 1.00 30.76 C ANISOU 37 CZ ARG A 29 4144 3744 3800 -17 48 163 C ATOM 38 NH1 ARG A 29 28.398 25.725 17.123 1.00 31.60 N ANISOU 38 NH1 ARG A 29 3806 4070 4127 -282 110 29 N ATOM 39 NH2 ARG A 29 29.113 27.585 18.297 1.00 31.80 N ANISOU 39 NH2 ARG A 29 4439 3754 3888 -290 130 58 N ATOM 0 H ARG A 29 30.734 19.450 20.646 1.00 16.19 H new ATOM 0 HA ARG A 29 31.925 21.479 21.616 1.00 18.23 H new ATOM 0 HB2 ARG A 29 30.728 21.680 19.598 1.00 20.58 H new ATOM 0 HB3 ARG A 29 29.373 21.492 20.348 1.00 20.58 H new ATOM 0 HG2 ARG A 29 29.589 23.667 21.310 1.00 22.13 H new ATOM 0 HG3 ARG A 29 30.963 23.855 20.596 1.00 22.13 H new ATOM 0 HD2 ARG A 29 29.766 23.648 18.471 1.00 24.09 H new ATOM 0 HD3 ARG A 29 28.441 23.741 19.288 1.00 24.09 H new ATOM 0 HE ARG A 29 29.800 25.891 19.881 1.00 26.68 H new ATOM 0 HH11 ARG A 29 28.310 24.872 17.055 1.00 31.60 H new ATOM 0 HH12 ARG A 29 28.114 26.239 16.494 1.00 31.60 H new ATOM 0 HH21 ARG A 29 29.487 27.937 18.987 1.00 31.80 H new ATOM 0 HH22 ARG A 29 28.825 28.087 17.661 1.00 31.80 H new ATOM 40 N GLY A 30 30.991 22.250 23.759 1.00 12.84 N ANISOU 40 N GLY A 30 1698 1821 1358 -157 302 40 N ATOM 41 CA GLY A 30 30.389 22.803 24.960 1.00 12.13 C ANISOU 41 CA GLY A 30 1668 1526 1414 46 270 -50 C ATOM 42 C GLY A 30 30.113 21.827 26.100 1.00 11.98 C ANISOU 42 C GLY A 30 1651 1376 1522 162 208 59 C ATOM 43 O GLY A 30 29.458 22.206 27.069 1.00 15.72 O ANISOU 43 O GLY A 30 2179 1675 2118 392 575 85 O ATOM 0 H GLY A 30 31.828 22.429 23.673 1.00 12.84 H new ATOM 0 HA2 GLY A 30 30.970 23.503 25.295 1.00 12.13 H new ATOM 0 HA3 GLY A 30 29.551 23.224 24.712 1.00 12.13 H new ATOM 44 N LEU A 31 30.627 20.600 26.022 1.00 11.07 N ANISOU 44 N LEU A 31 1226 1407 1574 348 264 0 N ATOM 45 CA LEU A 31 30.449 19.601 27.079 1.00 11.26 C ANISOU 45 CA LEU A 31 1374 1315 1587 203 13 19 C ATOM 46 C LEU A 31 31.722 19.470 27.911 1.00 11.52 C ANISOU 46 C LEU A 31 1529 1397 1451 307 -36 161 C ATOM 47 O LEU A 31 32.812 19.322 27.356 1.00 13.22 O ANISOU 47 O LEU A 31 1416 1891 1715 251 -24 151 O ATOM 48 CB LEU A 31 30.121 18.232 26.507 1.00 12.48 C ANISOU 48 CB LEU A 31 1512 1490 1739 151 -38 -16 C ATOM 49 CG LEU A 31 28.761 18.042 25.838 1.00 11.77 C ANISOU 49 CG LEU A 31 1255 1703 1512 259 -64 45 C ATOM 50 CD1 LEU A 31 28.710 16.653 25.186 1.00 12.82 C ANISOU 50 CD1 LEU A 31 1583 1614 1672 -57 5 -321 C ATOM 51 CD2 LEU A 31 27.622 18.179 26.857 1.00 13.81 C ANISOU 51 CD2 LEU A 31 1303 2227 1715 190 190 -179 C ATOM 0 H LEU A 31 31.090 20.322 25.353 1.00 11.07 H new ATOM 0 HA LEU A 31 29.711 19.905 27.630 1.00 11.26 H new ATOM 0 HB2 LEU A 31 30.806 18.010 25.857 1.00 12.48 H new ATOM 0 HB3 LEU A 31 30.192 17.585 27.226 1.00 12.48 H new ATOM 0 HG LEU A 31 28.647 18.730 25.164 1.00 11.77 H new ATOM 0 HD11 LEU A 31 27.848 16.527 24.759 1.00 12.82 H new ATOM 0 HD12 LEU A 31 29.413 16.581 24.521 1.00 12.82 H new ATOM 0 HD13 LEU A 31 28.837 15.972 25.865 1.00 12.82 H new ATOM 0 HD21 LEU A 31 26.770 18.055 26.409 1.00 13.81 H new ATOM 0 HD22 LEU A 31 27.724 17.507 27.549 1.00 13.81 H new ATOM 0 HD23 LEU A 31 27.650 19.062 27.258 1.00 13.81 H new ATOM 52 N PRO A 32 31.597 19.484 29.244 1.00 11.76 N ANISOU 52 N PRO A 32 1448 1516 1504 159 -84 11 N ATOM 53 CA PRO A 32 32.721 19.145 30.098 1.00 13.41 C ANISOU 53 CA PRO A 32 1576 1665 1854 235 -104 -3 C ATOM 54 C PRO A 32 32.890 17.636 30.129 1.00 12.23 C ANISOU 54 C PRO A 32 1604 1439 1602 60 -131 -22 C ATOM 55 O PRO A 32 31.940 16.908 29.922 1.00 13.20 O ANISOU 55 O PRO A 32 1535 1636 1842 -134 -61 273 O ATOM 56 CB PRO A 32 32.262 19.637 31.478 1.00 15.32 C ANISOU 56 CB PRO A 32 2107 1988 1725 221 -244 -238 C ATOM 57 CG PRO A 32 30.824 19.440 31.456 1.00 16.99 C ANISOU 57 CG PRO A 32 2393 2231 1831 300 150 -126 C ATOM 58 CD PRO A 32 30.385 19.710 30.045 1.00 14.08 C ANISOU 58 CD PRO A 32 1852 1847 1651 250 271 73 C ATOM 0 HA PRO A 32 33.563 19.530 29.808 1.00 13.41 H new ATOM 0 HB2 PRO A 32 32.680 19.132 32.193 1.00 15.32 H new ATOM 0 HB3 PRO A 32 32.491 20.569 31.618 1.00 15.32 H new ATOM 0 HG2 PRO A 32 30.594 18.536 31.723 1.00 16.99 H new ATOM 0 HG3 PRO A 32 30.383 20.040 32.077 1.00 16.99 H new ATOM 0 HD2 PRO A 32 29.667 19.116 29.777 1.00 14.08 H new ATOM 0 HD3 PRO A 32 30.056 20.617 29.943 1.00 14.08 H new ATOM 59 N VAL A 33 34.100 17.185 30.386 1.00 12.43 N ANISOU 59 N VAL A 33 1472 1563 1685 14 -229 -50 N ATOM 60 CA VAL A 33 34.351 15.773 30.631 1.00 11.80 C ANISOU 60 CA VAL A 33 1651 1595 1236 124 -33 -6 C ATOM 61 C VAL A 33 33.749 15.441 31.995 1.00 11.68 C ANISOU 61 C VAL A 33 1521 1656 1259 97 -125 -147 C ATOM 62 O VAL A 33 33.964 16.161 32.981 1.00 15.97 O ANISOU 62 O VAL A 33 2253 2386 1429 -351 45 -580 O ATOM 63 CB VAL A 33 35.857 15.463 30.623 1.00 12.98 C ANISOU 63 CB VAL A 33 1513 1802 1616 158 29 80 C ATOM 64 CG1 VAL A 33 36.111 14.012 30.937 1.00 16.71 C ANISOU 64 CG1 VAL A 33 2065 2036 2246 300 110 315 C ATOM 65 CG2 VAL A 33 36.441 15.767 29.273 1.00 17.08 C ANISOU 65 CG2 VAL A 33 1977 2707 1803 -32 57 413 C ATOM 0 H VAL A 33 34.800 17.683 30.424 1.00 12.43 H new ATOM 0 HA VAL A 33 33.949 15.236 29.930 1.00 11.80 H new ATOM 0 HB VAL A 33 36.275 16.017 31.301 1.00 12.98 H new ATOM 0 HG11 VAL A 33 37.066 13.841 30.926 1.00 16.71 H new ATOM 0 HG12 VAL A 33 35.755 13.804 31.815 1.00 16.71 H new ATOM 0 HG13 VAL A 33 35.676 13.456 30.272 1.00 16.71 H new ATOM 0 HG21 VAL A 33 37.390 15.568 29.279 1.00 17.08 H new ATOM 0 HG22 VAL A 33 36.001 15.224 28.600 1.00 17.08 H new ATOM 0 HG23 VAL A 33 36.309 16.706 29.067 1.00 17.08 H new ATOM 66 N GLU A 34 32.963 14.377 32.046 1.00 11.08 N ANISOU 66 N GLU A 34 1819 1444 944 128 138 180 N ATOM 67 CA GLU A 34 32.342 13.965 33.293 1.00 11.93 C ANISOU 67 CA GLU A 34 1808 1700 1024 79 -41 237 C ATOM 68 C GLU A 34 33.022 12.752 33.881 1.00 11.27 C ANISOU 68 C GLU A 34 1756 1418 1105 43 108 51 C ATOM 69 O GLU A 34 33.770 12.054 33.217 1.00 13.01 O ANISOU 69 O GLU A 34 2287 1633 1023 441 420 285 O ATOM 70 CB GLU A 34 30.842 13.815 33.147 1.00 16.61 C ANISOU 70 CB GLU A 34 2170 2297 1841 -103 168 506 C ATOM 71 CG GLU A 34 30.359 12.767 32.272 1.00 18.68 C ANISOU 71 CG GLU A 34 2494 2379 2222 41 245 106 C ATOM 72 CD GLU A 34 28.850 12.876 32.034 1.00 22.30 C ANISOU 72 CD GLU A 34 2572 3096 2805 125 -226 -1 C ATOM 73 OE1 GLU A 34 28.345 13.948 31.603 1.00 23.38 O ANISOU 73 OE1 GLU A 34 2911 2622 3348 -127 -122 -236 O ATOM 74 OE2 GLU A 34 28.180 11.871 32.282 1.00 23.74 O ANISOU 74 OE2 GLU A 34 2212 3258 3547 7 -131 -33 O ATOM 0 H GLU A 34 32.776 13.880 31.370 1.00 11.08 H new ATOM 0 HA GLU A 34 32.471 14.675 33.941 1.00 11.93 H new ATOM 0 HB2 GLU A 34 30.469 13.664 34.029 1.00 16.61 H new ATOM 0 HB3 GLU A 34 30.486 14.659 32.829 1.00 16.61 H new ATOM 0 HG2 GLU A 34 30.825 12.815 31.422 1.00 18.68 H new ATOM 0 HG3 GLU A 34 30.564 11.902 32.660 1.00 18.68 H new ATOM 75 N GLU A 35 32.764 12.541 35.158 1.00 11.07 N ANISOU 75 N GLU A 35 1776 1414 1016 348 165 116 N ATOM 76 CA GLU A 35 33.325 11.427 35.894 1.00 11.02 C ANISOU 76 CA GLU A 35 1597 1455 1134 215 -92 108 C ATOM 77 C GLU A 35 32.927 10.111 35.235 1.00 12.68 C ANISOU 77 C GLU A 35 1841 1619 1357 47 -48 199 C ATOM 78 O GLU A 35 31.752 9.892 34.978 1.00 14.79 O ANISOU 78 O GLU A 35 1991 2008 1619 166 36 -55 O ATOM 79 CB GLU A 35 32.843 11.500 37.351 1.00 12.61 C ANISOU 79 CB GLU A 35 1857 1734 1198 334 -70 -25 C ATOM 80 CG GLU A 35 33.307 10.342 38.221 1.00 12.90 C ANISOU 80 CG GLU A 35 1987 1530 1383 395 26 -57 C ATOM 81 CD GLU A 35 33.158 10.576 39.705 1.00 12.34 C ANISOU 81 CD GLU A 35 2161 1460 1068 274 -64 134 C ATOM 82 OE1 GLU A 35 32.953 11.734 40.103 1.00 15.54 O ANISOU 82 OE1 GLU A 35 2951 1636 1317 360 -107 32 O ATOM 83 OE2 GLU A 35 33.253 9.607 40.480 1.00 10.61 O ANISOU 83 OE2 GLU A 35 1704 1373 953 63 -147 151 O ATOM 0 H GLU A 35 32.252 13.047 35.628 1.00 11.07 H new ATOM 0 HA GLU A 35 34.294 11.474 35.886 1.00 11.02 H new ATOM 0 HB2 GLU A 35 33.155 12.331 37.743 1.00 12.61 H new ATOM 0 HB3 GLU A 35 31.873 11.529 37.359 1.00 12.61 H new ATOM 0 HG2 GLU A 35 32.805 9.548 37.978 1.00 12.90 H new ATOM 0 HG3 GLU A 35 34.239 10.159 38.026 1.00 12.90 H new ATOM 84 N TYR A 36 33.941 9.286 34.963 1.00 13.47 N ANISOU 84 N TYR A 36 2181 1568 1369 69 50 49 N ATOM 85 CA ATYR A 36 33.644 7.974 34.422 0.50 11.56 C ANISOU 85 CA ATYR A 36 2000 1596 795 126 101 118 C ATOM 86 CA BTYR A 36 33.922 7.990 34.256 0.50 13.58 C ANISOU 86 CA BTYR A 36 2196 1679 1284 109 61 77 C ATOM 87 C TYR A 36 34.503 6.931 35.169 1.00 12.86 C ANISOU 87 C TYR A 36 1928 1614 1343 218 151 79 C ATOM 88 O TYR A 36 35.547 7.214 35.775 1.00 17.70 O ANISOU 88 O TYR A 36 2154 1899 2671 72 199 224 O ATOM 89 CB ATYR A 36 33.691 7.988 32.867 0.50 9.82 C ANISOU 89 CB ATYR A 36 1684 1540 506 137 137 111 C ATOM 90 CB BTYR A 36 34.894 8.047 33.041 0.50 13.78 C ANISOU 90 CB BTYR A 36 2104 1708 1422 -35 69 148 C ATOM 91 CG ATYR A 36 33.466 6.664 32.169 0.50 9.70 C ANISOU 91 CG ATYR A 36 1613 1084 985 175 -97 506 C ATOM 92 CG BTYR A 36 35.396 6.690 32.534 0.50 13.78 C ANISOU 92 CG BTYR A 36 2031 1653 1548 -28 181 200 C ATOM 93 CD1ATYR A 36 32.261 5.976 32.281 0.50 10.52 C ANISOU 93 CD1ATYR A 36 1598 1325 1072 148 -248 -248 C ATOM 94 CD1BTYR A 36 36.576 6.108 33.025 0.50 12.92 C ANISOU 94 CD1BTYR A 36 1968 1819 1122 -78 523 -260 C ATOM 95 CD2ATYR A 36 34.468 6.091 31.424 0.50 13.34 C ANISOU 95 CD2ATYR A 36 2217 1681 1168 38 215 102 C ATOM 96 CD2BTYR A 36 34.678 5.989 31.594 0.50 14.70 C ANISOU 96 CD2BTYR A 36 2347 2123 1114 111 195 66 C ATOM 97 CE1ATYR A 36 32.071 4.758 31.674 0.50 10.83 C ANISOU 97 CE1ATYR A 36 1606 1214 1294 -140 77 133 C ATOM 98 CE1BTYR A 36 37.000 4.873 32.597 0.50 12.60 C ANISOU 98 CE1BTYR A 36 1832 1674 1279 -28 319 34 C ATOM 99 CE2ATYR A 36 34.274 4.868 30.794 0.50 10.81 C ANISOU 99 CE2ATYR A 36 1700 1635 770 102 215 -289 C ATOM 100 CE2BTYR A 36 35.109 4.750 31.143 0.50 12.00 C ANISOU 100 CE2BTYR A 36 1558 1897 1101 59 219 -81 C ATOM 101 CZ ATYR A 36 33.075 4.211 30.934 0.50 10.64 C ANISOU 101 CZ ATYR A 36 1889 1247 903 33 100 225 C ATOM 102 CZ BTYR A 36 36.273 4.205 31.640 0.50 11.99 C ANISOU 102 CZ BTYR A 36 1813 1594 1148 57 158 160 C ATOM 103 OH ATYR A 36 32.845 3.001 30.318 0.50 14.11 O ANISOU 103 OH ATYR A 36 2874 1831 657 -290 -121 333 O ATOM 104 OH BTYR A 36 36.714 2.978 31.190 0.50 13.88 O ANISOU 104 OH BTYR A 36 2494 1343 1436 79 25 11 O ATOM 0 H ATYR A 36 34.774 9.463 35.081 0.50 13.47 H new ATOM 0 H BTYR A 36 34.739 9.488 35.211 0.50 13.47 H new ATOM 0 HA ATYR A 36 32.729 7.698 34.587 0.50 13.58 H new ATOM 0 HA BTYR A 36 33.010 7.798 33.987 0.50 13.58 H new ATOM 0 HB2ATYR A 36 33.023 8.615 32.549 0.50 13.78 H new ATOM 0 HB2BTYR A 36 34.447 8.503 32.310 0.50 13.78 H new ATOM 0 HB3ATYR A 36 34.556 8.332 32.593 0.50 13.78 H new ATOM 0 HB3BTYR A 36 35.661 8.587 33.286 0.50 13.78 H new ATOM 0 HD1ATYR A 36 31.569 6.349 32.778 0.50 12.92 H new ATOM 0 HD1BTYR A 36 37.082 6.569 33.654 0.50 12.92 H new ATOM 0 HD2ATYR A 36 35.285 6.527 31.340 0.50 14.70 H new ATOM 0 HD2BTYR A 36 33.891 6.351 31.255 0.50 14.70 H new ATOM 0 HE1ATYR A 36 31.262 4.310 31.768 0.50 12.60 H new ATOM 0 HE1BTYR A 36 37.771 4.493 32.951 0.50 12.60 H new ATOM 0 HE2ATYR A 36 34.953 4.495 30.279 0.50 12.00 H new ATOM 0 HE2BTYR A 36 34.613 4.288 30.506 0.50 12.00 H new ATOM 0 HH ATYR A 36 33.223 2.992 29.568 0.50 13.88 H new ATOM 0 HH BTYR A 36 37.427 2.774 31.585 0.50 13.88 H new ATOM 105 N HIS A 37 33.915 5.748 35.258 1.00 11.41 N ANISOU 105 N HIS A 37 1732 1475 1129 311 125 -77 N ATOM 106 CA HIS A 37 34.537 4.606 35.933 1.00 10.71 C ANISOU 106 CA HIS A 37 1625 1420 1022 164 67 115 C ATOM 107 C HIS A 37 34.423 3.415 35.030 1.00 11.37 C ANISOU 107 C HIS A 37 1705 1444 1169 188 51 37 C ATOM 108 O HIS A 37 33.324 3.088 34.588 1.00 11.36 O ANISOU 108 O HIS A 37 1875 1447 991 369 110 130 O ATOM 109 CB HIS A 37 33.892 4.351 37.300 1.00 10.08 C ANISOU 109 CB HIS A 37 1659 1309 861 151 24 129 C ATOM 110 CG HIS A 37 34.131 5.462 38.252 1.00 10.27 C ANISOU 110 CG HIS A 37 1668 1222 1010 127 106 35 C ATOM 111 ND1 HIS A 37 35.334 5.627 38.890 1.00 11.83 N ANISOU 111 ND1 HIS A 37 1852 1590 1050 117 -6 -83 N ATOM 112 CD2 HIS A 37 33.360 6.518 38.601 1.00 10.40 C ANISOU 112 CD2 HIS A 37 1728 1243 978 177 39 203 C ATOM 113 CE1 HIS A 37 35.279 6.720 39.635 1.00 11.40 C ANISOU 113 CE1 HIS A 37 1598 1699 1032 189 -117 -209 C ATOM 114 NE2 HIS A 37 34.096 7.293 39.458 1.00 10.75 N ANISOU 114 NE2 HIS A 37 1555 1373 1155 83 -83 14 N ATOM 0 H HIS A 37 33.139 5.578 34.928 1.00 11.41 H new ATOM 0 HA HIS A 37 35.473 4.790 36.107 1.00 10.71 H new ATOM 0 HB2 HIS A 37 32.937 4.225 37.186 1.00 10.08 H new ATOM 0 HB3 HIS A 37 34.244 3.527 37.673 1.00 10.08 H new ATOM 0 HD2 HIS A 37 32.492 6.686 38.313 1.00 10.40 H new ATOM 0 HE1 HIS A 37 35.956 7.034 40.190 1.00 11.40 H new ATOM 0 HE2 HIS A 37 33.835 8.028 39.820 1.00 10.75 H new ATOM 115 N TYR A 38 35.547 2.749 34.791 1.00 12.36 N ANISOU 115 N TYR A 38 1652 1422 1619 20 339 145 N ATOM 116 CA TYR A 38 35.544 1.519 34.010 1.00 14.84 C ANISOU 116 CA TYR A 38 2040 1555 2042 220 324 -69 C ATOM 117 C TYR A 38 34.543 0.530 34.590 1.00 15.53 C ANISOU 117 C TYR A 38 2021 1577 2303 548 410 111 C ATOM 118 O TYR A 38 34.533 0.312 35.810 1.00 18.43 O ANISOU 118 O TYR A 38 2615 1752 2634 530 861 538 O ATOM 119 CB TYR A 38 36.918 0.844 34.007 1.00 14.09 C ANISOU 119 CB TYR A 38 1922 1640 1790 149 270 -77 C ATOM 120 CG TYR A 38 36.876 -0.521 33.339 1.00 14.59 C ANISOU 120 CG TYR A 38 2091 1737 1715 118 107 -214 C ATOM 121 CD1 TYR A 38 36.982 -0.646 31.954 1.00 14.03 C ANISOU 121 CD1 TYR A 38 1913 1810 1606 -13 126 -15 C ATOM 122 CD2 TYR A 38 36.682 -1.683 34.087 1.00 14.64 C ANISOU 122 CD2 TYR A 38 2173 1837 1549 177 82 -58 C ATOM 123 CE1 TYR A 38 36.940 -1.919 31.335 1.00 14.24 C ANISOU 123 CE1 TYR A 38 2286 1954 1169 -306 239 -4 C ATOM 124 CE2 TYR A 38 36.625 -2.951 33.479 1.00 12.51 C ANISOU 124 CE2 TYR A 38 2092 1396 1263 -67 52 205 C ATOM 125 CZ TYR A 38 36.736 -3.054 32.104 1.00 12.32 C ANISOU 125 CZ TYR A 38 1848 1544 1287 38 -352 -81 C ATOM 126 OH TYR A 38 36.655 -4.265 31.491 1.00 14.67 O ANISOU 126 OH TYR A 38 2621 1576 1377 260 -130 0 O ATOM 0 H TYR A 38 36.322 2.993 35.072 1.00 12.36 H new ATOM 0 HA TYR A 38 35.304 1.763 33.102 1.00 14.84 H new ATOM 0 HB2 TYR A 38 37.556 1.411 33.545 1.00 14.09 H new ATOM 0 HB3 TYR A 38 37.233 0.748 34.919 1.00 14.09 H new ATOM 0 HD1 TYR A 38 37.082 0.116 31.430 1.00 14.03 H new ATOM 0 HD2 TYR A 38 36.588 -1.618 35.010 1.00 14.64 H new ATOM 0 HE1 TYR A 38 37.049 -1.993 30.414 1.00 14.24 H new ATOM 0 HE2 TYR A 38 36.513 -3.715 33.998 1.00 12.51 H new ATOM 0 HH TYR A 38 37.122 -4.258 30.793 1.00 14.67 H new ATOM 127 N GLY A 39 33.727 -0.061 33.730 1.00 19.52 N ANISOU 127 N GLY A 39 2302 1945 3168 243 403 14 N ATOM 128 CA GLY A 39 32.793 -1.107 34.162 1.00 21.24 C ANISOU 128 CA GLY A 39 2359 2248 3462 82 221 132 C ATOM 129 C GLY A 39 31.461 -0.591 34.650 1.00 21.03 C ANISOU 129 C GLY A 39 2464 2167 3357 156 183 173 C ATOM 130 O GLY A 39 30.548 -1.372 34.928 1.00 23.34 O ANISOU 130 O GLY A 39 2501 2437 3929 207 264 513 O ATOM 0 H GLY A 39 33.693 0.124 32.891 1.00 19.52 H new ATOM 0 HA2 GLY A 39 32.640 -1.715 33.422 1.00 21.24 H new ATOM 0 HA3 GLY A 39 33.207 -1.622 34.872 1.00 21.24 H new HETATM 131 N MSE A 40 31.314 0.724 34.725 1.00 18.84 N ANISOU 131 N MSE A 40 2124 2177 2855 164 209 93 N HETATM 132 CA AMSE A 40 30.078 1.280 35.238 0.50 19.03 C ANISOU 132 CA AMSE A 40 2155 2510 2565 177 79 212 C HETATM 133 CA BMSE A 40 30.092 1.323 35.222 0.50 18.90 C ANISOU 133 CA BMSE A 40 2162 2448 2568 172 82 206 C HETATM 134 C MSE A 40 28.981 1.129 34.196 1.00 18.51 C ANISOU 134 C MSE A 40 2378 2464 2191 341 37 255 C HETATM 135 O MSE A 40 29.202 1.343 33.001 1.00 19.52 O ANISOU 135 O MSE A 40 2741 2742 1931 615 6 388 O HETATM 136 CB AMSE A 40 30.237 2.735 35.621 0.50 20.18 C ANISOU 136 CB AMSE A 40 2341 2746 2579 157 61 -32 C HETATM 137 CB BMSE A 40 30.331 2.804 35.469 0.50 19.94 C ANISOU 137 CB BMSE A 40 2311 2689 2576 74 109 -51 C HETATM 138 CG AMSE A 40 28.976 3.321 36.221 0.50 22.68 C ANISOU 138 CG AMSE A 40 2389 3288 2940 78 -33 233 C HETATM 139 CG BMSE A 40 29.188 3.541 36.064 0.50 21.06 C ANISOU 139 CG BMSE A 40 2560 2433 3009 144 -273 48 C HETATM 140 SE AMSE A 40 29.411 5.025 36.799 0.38 25.26 SE ANISOU 140 SE AMSE A 40 3642 3434 2520 1051 -321 -249 SE HETATM 141 SE BMSE A 40 29.787 5.300 36.313 0.37 18.15 SE ANISOU 141 SE BMSE A 40 1901 3031 1964 -335 -291 -50 SE HETATM 142 CE AMSE A 40 30.452 5.668 35.290 0.50 21.41 C ANISOU 142 CE AMSE A 40 2562 2488 3084 781 -159 -9 C HETATM 143 CE BMSE A 40 27.967 5.970 36.604 0.50 15.54 C ANISOU 143 CE BMSE A 40 2132 2203 1570 413 -444 358 C HETATM 0 H AMSE A 40 31.907 1.300 34.488 0.50 18.84 H new HETATM 0 H BMSE A 40 31.918 1.290 34.490 0.50 18.84 H new HETATM 0 HA AMSE A 40 29.837 0.791 36.040 0.50 18.90 H new HETATM 0 HA BMSE A 40 29.827 0.901 36.054 0.50 18.90 H new HETATM 0 HB2AMSE A 40 30.964 2.821 36.257 0.50 19.94 H new HETATM 0 HB2BMSE A 40 31.098 2.899 36.055 0.50 19.94 H new HETATM 0 HB3AMSE A 40 30.486 3.247 34.836 0.50 19.94 H new HETATM 0 HB3BMSE A 40 30.564 3.224 34.626 0.50 19.94 H new HETATM 0 HG2AMSE A 40 28.263 3.351 35.564 0.50 21.06 H new HETATM 0 HG2BMSE A 40 28.415 3.516 35.478 0.50 21.06 H new HETATM 0 HG3AMSE A 40 28.659 2.777 36.959 0.50 21.06 H new HETATM 0 HG3BMSE A 40 28.918 3.143 36.906 0.50 21.06 H new HETATM 0 HE1AMSE A 40 30.750 6.574 35.465 0.50 15.54 H new HETATM 0 HE1BMSE A 40 27.996 6.926 36.768 0.50 15.54 H new HETATM 0 HE2AMSE A 40 31.223 5.094 35.160 0.50 15.54 H new HETATM 0 HE2BMSE A 40 27.427 5.793 35.818 0.50 15.54 H new HETATM 0 HE3AMSE A 40 29.903 5.658 34.490 0.50 15.54 H new HETATM 0 HE3BMSE A 40 27.576 5.523 37.371 0.50 15.54 H new ATOM 144 N GLN A 41 27.801 0.735 34.674 1.00 18.58 N ANISOU 144 N GLN A 41 2377 2535 2147 91 -108 467 N ATOM 145 CA GLN A 41 26.589 0.681 33.858 1.00 20.02 C ANISOU 145 CA GLN A 41 2565 2539 2500 14 -279 359 C ATOM 146 C GLN A 41 26.211 2.127 33.507 1.00 18.90 C ANISOU 146 C GLN A 41 2596 2279 2304 -11 -114 232 C ATOM 147 O GLN A 41 26.126 2.983 34.383 1.00 19.57 O ANISOU 147 O GLN A 41 2496 2725 2215 177 51 322 O ATOM 148 CB GLN A 41 25.429 0.015 34.617 1.00 22.33 C ANISOU 148 CB GLN A 41 2916 2709 2857 -321 -20 394 C ATOM 0 H GLN A 41 27.681 0.489 35.489 1.00 18.58 H new ATOM 0 HA GLN A 41 26.755 0.153 33.062 1.00 20.02 H new ATOM 149 N LEU A 42 26.083 2.404 32.217 1.00 18.98 N ANISOU 149 N LEU A 42 2740 2312 2158 201 -278 113 N ATOM 150 CA LEU A 42 25.624 3.714 31.728 1.00 17.50 C ANISOU 150 CA LEU A 42 2261 2196 2191 190 -212 133 C ATOM 151 C LEU A 42 24.327 3.525 30.961 1.00 18.62 C ANISOU 151 C LEU A 42 2316 2220 2539 112 -239 3 C ATOM 152 O LEU A 42 24.006 2.415 30.516 1.00 21.52 O ANISOU 152 O LEU A 42 2678 2256 3242 50 -874 202 O ATOM 153 CB LEU A 42 26.678 4.375 30.827 1.00 17.35 C ANISOU 153 CB LEU A 42 2218 2419 1956 200 -6 25 C ATOM 154 CG LEU A 42 28.024 4.728 31.460 1.00 16.55 C ANISOU 154 CG LEU A 42 2090 2447 1752 129 152 404 C ATOM 155 CD1 LEU A 42 28.954 5.341 30.414 1.00 19.92 C ANISOU 155 CD1 LEU A 42 2494 3010 2064 214 731 459 C ATOM 156 CD2 LEU A 42 27.867 5.672 32.620 1.00 18.78 C ANISOU 156 CD2 LEU A 42 2502 2396 2236 33 217 63 C ATOM 0 H LEU A 42 26.259 1.840 31.592 1.00 18.98 H new ATOM 0 HA LEU A 42 25.480 4.299 32.488 1.00 17.50 H new ATOM 0 HB2 LEU A 42 26.846 3.782 30.078 1.00 17.35 H new ATOM 0 HB3 LEU A 42 26.295 5.189 30.465 1.00 17.35 H new ATOM 0 HG LEU A 42 28.412 3.905 31.797 1.00 16.55 H new ATOM 0 HD11 LEU A 42 29.804 5.561 30.826 1.00 19.92 H new ATOM 0 HD12 LEU A 42 29.098 4.705 29.696 1.00 19.92 H new ATOM 0 HD13 LEU A 42 28.551 6.147 30.055 1.00 19.92 H new ATOM 0 HD21 LEU A 42 28.739 5.872 32.995 1.00 18.78 H new ATOM 0 HD22 LEU A 42 27.450 6.493 32.315 1.00 18.78 H new ATOM 0 HD23 LEU A 42 27.311 5.260 33.299 1.00 18.78 H new ATOM 157 N ASP A 43 23.609 4.628 30.773 1.00 17.82 N ANISOU 157 N ASP A 43 2128 2223 2417 248 -30 4 N ATOM 158 CA ASP A 43 22.410 4.627 29.973 1.00 17.56 C ANISOU 158 CA ASP A 43 2305 2207 2159 125 50 255 C ATOM 159 C ASP A 43 22.800 5.164 28.594 1.00 16.88 C ANISOU 159 C ASP A 43 2253 2131 2030 107 176 208 C ATOM 160 O ASP A 43 22.789 6.376 28.371 1.00 19.89 O ANISOU 160 O ASP A 43 2737 2285 2535 342 440 406 O ATOM 161 CB ASP A 43 21.321 5.486 30.606 1.00 18.39 C ANISOU 161 CB ASP A 43 2270 2506 2210 162 -39 229 C ATOM 162 CG ASP A 43 20.049 5.518 29.748 1.00 22.54 C ANISOU 162 CG ASP A 43 1988 3221 3354 120 -252 187 C ATOM 163 OD1 ASP A 43 19.726 4.492 29.103 1.00 29.99 O ANISOU 163 OD1 ASP A 43 3109 3882 4401 59 -608 -72 O ATOM 164 OD2 ASP A 43 19.401 6.563 29.702 1.00 22.60 O ANISOU 164 OD2 ASP A 43 2301 2922 3362 -329 290 868 O ATOM 0 H ASP A 43 23.810 5.394 31.109 1.00 17.82 H new ATOM 0 HA ASP A 43 22.045 3.731 29.905 1.00 17.56 H new ATOM 0 HB2 ASP A 43 21.108 5.141 31.487 1.00 18.39 H new ATOM 0 HB3 ASP A 43 21.652 6.390 30.728 1.00 18.39 H new ATOM 165 N VAL A 44 23.192 4.260 27.700 1.00 14.48 N ANISOU 165 N VAL A 44 1962 1630 1906 9 -59 423 N ATOM 166 CA VAL A 44 23.658 4.609 26.359 1.00 14.18 C ANISOU 166 CA VAL A 44 1933 1621 1831 -21 -72 248 C ATOM 167 C VAL A 44 22.586 4.283 25.332 1.00 15.13 C ANISOU 167 C VAL A 44 2000 1503 2243 -107 -268 242 C ATOM 168 O VAL A 44 22.315 3.117 25.055 1.00 18.53 O ANISOU 168 O VAL A 44 2590 1616 2835 -98 -691 277 O ATOM 169 CB VAL A 44 24.975 3.866 26.001 1.00 14.28 C ANISOU 169 CB VAL A 44 1737 1589 2098 -133 -59 174 C ATOM 170 CG1 VAL A 44 25.442 4.259 24.589 1.00 15.11 C ANISOU 170 CG1 VAL A 44 1847 1944 1949 25 -139 25 C ATOM 171 CG2 VAL A 44 26.070 4.146 27.054 1.00 16.74 C ANISOU 171 CG2 VAL A 44 1925 2290 2143 174 -252 215 C ATOM 0 H VAL A 44 23.195 3.414 27.857 1.00 14.48 H new ATOM 0 HA VAL A 44 23.839 5.562 26.348 1.00 14.18 H new ATOM 0 HB VAL A 44 24.803 2.911 26.007 1.00 14.28 H new ATOM 0 HG11 VAL A 44 26.264 3.789 24.377 1.00 15.11 H new ATOM 0 HG12 VAL A 44 24.758 4.020 23.944 1.00 15.11 H new ATOM 0 HG13 VAL A 44 25.599 5.216 24.554 1.00 15.11 H new ATOM 0 HG21 VAL A 44 26.881 3.673 26.811 1.00 16.74 H new ATOM 0 HG22 VAL A 44 26.249 5.099 27.089 1.00 16.74 H new ATOM 0 HG23 VAL A 44 25.768 3.842 27.924 1.00 16.74 H new ATOM 172 N LYS A 45 21.985 5.322 24.757 1.00 13.09 N ANISOU 172 N LYS A 45 1764 1380 1827 -91 -295 153 N ATOM 173 CA LYS A 45 21.073 5.142 23.633 1.00 13.24 C ANISOU 173 CA LYS A 45 1729 1441 1859 -151 -316 19 C ATOM 174 C LYS A 45 21.855 5.153 22.324 1.00 13.14 C ANISOU 174 C LYS A 45 1523 1399 2069 -20 -279 -7 C ATOM 175 O LYS A 45 21.709 4.259 21.503 1.00 15.92 O ANISOU 175 O LYS A 45 1907 1742 2399 -82 -227 -273 O ATOM 176 CB LYS A 45 20.022 6.232 23.599 1.00 13.64 C ANISOU 176 CB LYS A 45 1707 1522 1953 -47 -6 -98 C ATOM 177 CG LYS A 45 18.950 6.013 22.543 1.00 15.76 C ANISOU 177 CG LYS A 45 1682 1841 2463 25 -258 190 C ATOM 178 CD LYS A 45 17.923 7.114 22.591 1.00 15.69 C ANISOU 178 CD LYS A 45 1461 2005 2495 162 -215 -17 C ATOM 179 CE LYS A 45 16.852 6.929 21.528 1.00 19.18 C ANISOU 179 CE LYS A 45 1784 2497 3007 217 -409 13 C ATOM 180 NZ LYS A 45 15.839 8.020 21.569 1.00 17.93 N ANISOU 180 NZ LYS A 45 1983 1982 2844 358 -327 -22 N ATOM 0 H LYS A 45 22.093 6.139 25.003 1.00 13.09 H new ATOM 0 HA LYS A 45 20.627 4.288 23.744 1.00 13.24 H new ATOM 0 HB2 LYS A 45 19.600 6.291 24.470 1.00 13.64 H new ATOM 0 HB3 LYS A 45 20.456 7.084 23.436 1.00 13.64 H new ATOM 0 HG2 LYS A 45 19.357 5.983 21.663 1.00 15.76 H new ATOM 0 HG3 LYS A 45 18.519 5.156 22.686 1.00 15.76 H new ATOM 0 HD2 LYS A 45 17.509 7.133 23.468 1.00 15.69 H new ATOM 0 HD3 LYS A 45 18.360 7.971 22.465 1.00 15.69 H new ATOM 0 HE2 LYS A 45 17.267 6.905 20.651 1.00 19.18 H new ATOM 0 HE3 LYS A 45 16.412 6.074 21.657 1.00 19.18 H new ATOM 0 HZ1 LYS A 45 15.168 7.824 21.018 1.00 17.93 H new ATOM 0 HZ2 LYS A 45 15.526 8.104 22.398 1.00 17.93 H new ATOM 0 HZ3 LYS A 45 16.216 8.785 21.316 1.00 17.93 H new ATOM 181 N ASN A 46 22.653 6.202 22.122 1.00 12.24 N ANISOU 181 N ASN A 46 1358 1386 1903 -16 -122 10 N ATOM 182 CA ASN A 46 23.456 6.368 20.921 1.00 12.74 C ANISOU 182 CA ASN A 46 1531 1478 1828 108 -178 -137 C ATOM 183 C ASN A 46 24.854 6.861 21.262 1.00 12.15 C ANISOU 183 C ASN A 46 1430 1499 1686 104 -218 77 C ATOM 184 O ASN A 46 25.022 7.668 22.142 1.00 13.36 O ANISOU 184 O ASN A 46 1304 1862 1908 119 -221 -460 O ATOM 185 CB ASN A 46 22.802 7.371 19.956 1.00 13.09 C ANISOU 185 CB ASN A 46 1478 1767 1726 165 -186 -75 C ATOM 186 CG ASN A 46 21.547 6.826 19.303 1.00 15.74 C ANISOU 186 CG ASN A 46 1959 2047 1974 -128 -556 -107 C ATOM 187 OD1 ASN A 46 21.575 5.769 18.672 1.00 20.70 O ANISOU 187 OD1 ASN A 46 2622 2526 2715 -17 -631 -613 O ATOM 188 ND2 ASN A 46 20.447 7.551 19.439 1.00 19.05 N ANISOU 188 ND2 ASN A 46 2043 2385 2807 -74 -457 34 N ATOM 0 H ASN A 46 22.741 6.843 22.689 1.00 12.24 H new ATOM 0 HA ASN A 46 23.515 5.499 20.495 1.00 12.74 H new ATOM 0 HB2 ASN A 46 22.583 8.183 20.439 1.00 13.09 H new ATOM 0 HB3 ASN A 46 23.440 7.614 19.267 1.00 13.09 H new ATOM 0 HD21 ASN A 46 19.712 7.288 19.078 1.00 19.05 H new ATOM 0 HD22 ASN A 46 20.468 8.284 19.888 1.00 19.05 H new ATOM 189 N VAL A 47 25.830 6.379 20.521 1.00 11.63 N ANISOU 189 N VAL A 47 1544 1582 1291 101 -139 -225 N ATOM 190 CA VAL A 47 27.203 6.865 20.581 1.00 10.71 C ANISOU 190 CA VAL A 47 1558 1463 1049 39 -79 -79 C ATOM 191 C VAL A 47 27.342 7.856 19.426 1.00 10.84 C ANISOU 191 C VAL A 47 1594 1495 1029 98 -329 -102 C ATOM 192 O VAL A 47 27.207 7.496 18.253 1.00 14.56 O ANISOU 192 O VAL A 47 2451 1831 1250 32 -439 -328 O ATOM 193 CB VAL A 47 28.225 5.707 20.474 1.00 12.19 C ANISOU 193 CB VAL A 47 1722 1546 1361 128 17 -171 C ATOM 194 CG1 VAL A 47 29.661 6.249 20.472 1.00 12.65 C ANISOU 194 CG1 VAL A 47 1609 1650 1546 -35 -23 -254 C ATOM 195 CG2 VAL A 47 28.014 4.685 21.601 1.00 13.66 C ANISOU 195 CG2 VAL A 47 2005 1513 1672 251 -52 39 C ATOM 0 H VAL A 47 25.716 5.744 19.953 1.00 11.63 H new ATOM 0 HA VAL A 47 27.391 7.291 21.432 1.00 10.71 H new ATOM 0 HB VAL A 47 28.080 5.249 19.631 1.00 12.19 H new ATOM 0 HG11 VAL A 47 30.286 5.510 20.404 1.00 12.65 H new ATOM 0 HG12 VAL A 47 29.781 6.844 19.715 1.00 12.65 H new ATOM 0 HG13 VAL A 47 29.824 6.736 21.295 1.00 12.65 H new ATOM 0 HG21 VAL A 47 28.663 3.970 21.515 1.00 13.66 H new ATOM 0 HG22 VAL A 47 28.127 5.122 22.460 1.00 13.66 H new ATOM 0 HG23 VAL A 47 27.118 4.317 21.541 1.00 13.66 H new ATOM 196 N LEU A 48 27.595 9.116 19.761 1.00 10.12 N ANISOU 196 N LEU A 48 1271 1263 1309 89 -237 -186 N ATOM 197 CA LEU A 48 27.694 10.171 18.739 1.00 11.09 C ANISOU 197 CA LEU A 48 1521 1333 1359 114 -206 -95 C ATOM 198 C LEU A 48 29.103 10.454 18.268 1.00 10.64 C ANISOU 198 C LEU A 48 1581 1293 1166 163 -163 -109 C ATOM 199 O LEU A 48 29.296 10.894 17.137 1.00 13.07 O ANISOU 199 O LEU A 48 1701 2041 1221 171 -77 144 O ATOM 200 CB LEU A 48 27.057 11.456 19.256 1.00 11.61 C ANISOU 200 CB LEU A 48 1698 1379 1332 162 -74 53 C ATOM 201 CG LEU A 48 25.576 11.381 19.699 1.00 15.38 C ANISOU 201 CG LEU A 48 1726 1971 2143 372 21 -247 C ATOM 202 CD1 LEU A 48 25.072 12.784 19.943 1.00 19.42 C ANISOU 202 CD1 LEU A 48 2214 2114 3049 579 62 -375 C ATOM 203 CD2 LEU A 48 24.701 10.632 18.725 1.00 19.75 C ANISOU 203 CD2 LEU A 48 2248 2596 2659 77 -129 106 C ATOM 0 H LEU A 48 27.713 9.387 20.569 1.00 10.12 H new ATOM 0 HA LEU A 48 27.215 9.835 17.965 1.00 11.09 H new ATOM 0 HB2 LEU A 48 27.581 11.769 20.010 1.00 11.61 H new ATOM 0 HB3 LEU A 48 27.129 12.129 18.561 1.00 11.61 H new ATOM 0 HG LEU A 48 25.530 10.868 20.521 1.00 15.38 H new ATOM 0 HD11 LEU A 48 24.143 12.751 20.222 1.00 19.42 H new ATOM 0 HD12 LEU A 48 25.603 13.202 20.639 1.00 19.42 H new ATOM 0 HD13 LEU A 48 25.145 13.301 19.126 1.00 19.42 H new ATOM 0 HD21 LEU A 48 23.789 10.618 19.054 1.00 19.75 H new ATOM 0 HD22 LEU A 48 24.726 11.073 17.862 1.00 19.75 H new ATOM 0 HD23 LEU A 48 25.025 9.722 18.632 1.00 19.75 H new ATOM 204 N HIS A 49 30.092 10.214 19.122 1.00 10.70 N ANISOU 204 N HIS A 49 1389 1500 1175 243 -161 37 N ATOM 205 CA HIS A 49 31.486 10.427 18.779 1.00 10.46 C ANISOU 205 CA HIS A 49 1559 1324 1090 119 -100 34 C ATOM 206 C HIS A 49 32.332 9.436 19.537 1.00 9.04 C ANISOU 206 C HIS A 49 1227 1215 991 215 -52 51 C ATOM 207 O HIS A 49 32.079 9.163 20.705 1.00 9.53 O ANISOU 207 O HIS A 49 1361 1463 796 87 -46 75 O ATOM 208 CB HIS A 49 31.952 11.841 19.177 1.00 11.52 C ANISOU 208 CB HIS A 49 1762 1399 1215 194 21 -12 C ATOM 209 CG HIS A 49 33.428 12.034 19.029 1.00 11.91 C ANISOU 209 CG HIS A 49 1871 1387 1267 -81 -102 19 C ATOM 210 ND1 HIS A 49 34.290 12.013 20.096 1.00 15.66 N ANISOU 210 ND1 HIS A 49 1774 2195 1978 -148 -120 74 N ATOM 211 CD2 HIS A 49 34.201 12.163 17.928 1.00 11.31 C ANISOU 211 CD2 HIS A 49 1923 1672 700 -113 -37 146 C ATOM 212 CE1 HIS A 49 35.528 12.141 19.659 1.00 12.59 C ANISOU 212 CE1 HIS A 49 1537 1778 1467 -143 -404 280 C ATOM 213 NE2 HIS A 49 35.504 12.241 18.344 1.00 17.37 N ANISOU 213 NE2 HIS A 49 1854 2383 2361 -232 -50 229 N ATOM 0 H HIS A 49 29.969 9.921 19.921 1.00 10.70 H new ATOM 0 HA HIS A 49 31.579 10.318 17.820 1.00 10.46 H new ATOM 0 HB2 HIS A 49 31.489 12.495 18.630 1.00 11.52 H new ATOM 0 HB3 HIS A 49 31.699 12.012 20.098 1.00 11.52 H new ATOM 0 HD2 HIS A 49 33.903 12.193 17.048 1.00 11.31 H new ATOM 0 HE1 HIS A 49 36.291 12.158 20.190 1.00 12.59 H new ATOM 0 HE2 HIS A 49 36.190 12.339 17.834 1.00 17.37 H new ATOM 214 N ARG A 50 33.348 8.909 18.872 1.00 9.48 N ANISOU 214 N ARG A 50 1271 1333 997 189 -50 43 N ATOM 215 CA ARG A 50 34.423 8.196 19.554 1.00 9.21 C ANISOU 215 CA ARG A 50 1200 1309 987 79 -175 -19 C ATOM 216 C ARG A 50 35.709 8.409 18.782 1.00 7.95 C ANISOU 216 C ARG A 50 1067 1142 810 217 -37 40 C ATOM 217 O ARG A 50 35.714 8.428 17.553 1.00 9.69 O ANISOU 217 O ARG A 50 1399 1547 734 49 -75 21 O ATOM 218 CB ARG A 50 34.064 6.711 19.740 1.00 8.97 C ANISOU 218 CB ARG A 50 1108 1441 856 180 -177 58 C ATOM 219 CG ARG A 50 33.892 5.872 18.467 1.00 8.59 C ANISOU 219 CG ARG A 50 1307 1424 532 162 -247 222 C ATOM 220 CD ARG A 50 35.096 5.043 18.188 1.00 9.10 C ANISOU 220 CD ARG A 50 1472 1160 825 -76 191 8 C ATOM 221 NE ARG A 50 35.275 3.948 19.149 1.00 9.64 N ANISOU 221 NE ARG A 50 1273 1290 1099 -124 -53 41 N ATOM 222 CZ ARG A 50 36.319 3.737 19.959 1.00 9.68 C ANISOU 222 CZ ARG A 50 1348 1047 1282 -16 -80 139 C ATOM 223 NH1 ARG A 50 37.395 4.522 19.954 1.00 9.96 N ANISOU 223 NH1 ARG A 50 1604 1343 836 -318 -74 289 N ATOM 224 NH2 ARG A 50 36.300 2.684 20.769 1.00 11.06 N ANISOU 224 NH2 ARG A 50 1484 1457 1261 -299 -56 202 N ATOM 0 H ARG A 50 33.437 8.952 18.018 1.00 9.48 H new ATOM 0 HA ARG A 50 34.550 8.547 20.449 1.00 9.21 H new ATOM 0 HB2 ARG A 50 34.755 6.299 20.282 1.00 8.97 H new ATOM 0 HB3 ARG A 50 33.239 6.661 20.248 1.00 8.97 H new ATOM 0 HG2 ARG A 50 33.117 5.296 18.561 1.00 8.59 H new ATOM 0 HG3 ARG A 50 33.721 6.458 17.713 1.00 8.59 H new ATOM 0 HD2 ARG A 50 35.028 4.674 17.294 1.00 9.10 H new ATOM 0 HD3 ARG A 50 35.883 5.610 18.201 1.00 9.10 H new ATOM 0 HE ARG A 50 34.635 3.376 19.197 1.00 9.64 H new ATOM 0 HH11 ARG A 50 37.436 5.192 19.417 1.00 9.96 H new ATOM 0 HH12 ARG A 50 38.049 4.358 20.488 1.00 9.96 H new ATOM 0 HH21 ARG A 50 35.624 2.152 20.767 1.00 11.06 H new ATOM 0 HH22 ARG A 50 36.963 2.535 21.296 1.00 11.06 H new ATOM 225 N THR A 51 36.814 8.596 19.493 1.00 8.82 N ANISOU 225 N THR A 51 1170 1356 823 29 -46 0 N ATOM 226 CA THR A 51 38.136 8.787 18.892 1.00 9.21 C ANISOU 226 CA THR A 51 1235 1243 1020 -47 63 105 C ATOM 227 C THR A 51 38.433 7.670 17.894 1.00 9.30 C ANISOU 227 C THR A 51 1252 1317 965 -37 138 102 C ATOM 228 O THR A 51 38.170 6.503 18.169 1.00 9.66 O ANISOU 228 O THR A 51 1435 1175 1058 -48 64 74 O ATOM 229 CB THR A 51 39.225 8.764 19.971 1.00 9.90 C ANISOU 229 CB THR A 51 1297 1449 1015 1 31 94 C ATOM 230 OG1 THR A 51 38.847 9.701 20.997 1.00 10.26 O ANISOU 230 OG1 THR A 51 1270 1713 912 -272 59 -16 O ATOM 231 CG2 THR A 51 40.601 9.097 19.368 1.00 11.10 C ANISOU 231 CG2 THR A 51 1238 1473 1505 -315 276 39 C ATOM 0 H THR A 51 36.821 8.616 20.353 1.00 8.82 H new ATOM 0 HA THR A 51 38.134 9.646 18.441 1.00 9.21 H new ATOM 0 HB THR A 51 39.304 7.877 20.356 1.00 9.90 H new ATOM 0 HG1 THR A 51 39.537 10.016 21.357 1.00 10.26 H new ATOM 0 HG21 THR A 51 41.274 9.077 20.066 1.00 11.10 H new ATOM 0 HG22 THR A 51 40.823 8.443 18.687 1.00 11.10 H new ATOM 0 HG23 THR A 51 40.575 9.981 18.970 1.00 11.10 H new ATOM 232 N ASP A 52 38.966 8.022 16.735 1.00 9.34 N ANISOU 232 N ASP A 52 1411 1363 773 19 39 133 N ATOM 233 CA AASP A 52 39.384 6.982 15.788 0.50 10.55 C ANISOU 233 CA AASP A 52 1615 1392 999 114 81 37 C ATOM 234 CA BASP A 52 39.426 7.042 15.755 0.50 11.21 C ANISOU 234 CA BASP A 52 1709 1468 1081 130 70 27 C ATOM 235 C ASP A 52 40.789 6.515 16.208 1.00 10.91 C ANISOU 235 C ASP A 52 1625 1314 1207 206 152 -99 C ATOM 236 O ASP A 52 41.809 7.159 15.927 1.00 12.54 O ANISOU 236 O ASP A 52 1791 1498 1473 214 258 306 O ATOM 237 CB AASP A 52 39.328 7.412 14.315 0.50 11.44 C ANISOU 237 CB AASP A 52 1833 1562 952 275 111 172 C ATOM 238 CB BASP A 52 39.557 7.697 14.366 0.50 12.31 C ANISOU 238 CB BASP A 52 1907 1812 955 154 27 151 C ATOM 239 CG AASP A 52 39.401 6.208 13.354 0.50 12.15 C ANISOU 239 CG AASP A 52 1614 1807 1192 -150 33 -18 C ATOM 240 CG BASP A 52 40.235 6.789 13.342 0.50 15.85 C ANISOU 240 CG BASP A 52 2436 1710 1875 88 107 -150 C ATOM 241 OD1AASP A 52 39.719 5.087 13.818 0.50 12.04 O ANISOU 241 OD1AASP A 52 1866 1737 972 -51 280 -84 O ATOM 242 OD1BASP A 52 40.448 5.577 13.620 0.50 13.85 O ANISOU 242 OD1BASP A 52 2350 1802 1109 187 135 14 O ATOM 243 OD2AASP A 52 39.171 6.369 12.131 0.50 13.11 O ANISOU 243 OD2AASP A 52 2186 1789 1006 245 148 17 O ATOM 244 OD2BASP A 52 40.566 7.304 12.258 0.50 20.54 O ANISOU 244 OD2BASP A 52 3035 2658 2112 72 453 133 O ATOM 0 H AASP A 52 39.095 8.832 16.476 0.50 9.34 H new ATOM 0 H BASP A 52 39.073 8.839 16.490 0.50 9.34 H new ATOM 0 HA AASP A 52 38.751 6.248 15.832 0.50 11.21 H new ATOM 0 HA BASP A 52 38.787 6.315 15.691 0.50 11.21 H new ATOM 0 HB2AASP A 52 38.507 7.903 14.154 0.50 12.31 H new ATOM 0 HB2BASP A 52 38.675 7.939 14.043 0.50 12.31 H new ATOM 0 HB3AASP A 52 40.062 8.018 14.128 0.50 12.31 H new ATOM 0 HB3BASP A 52 40.064 8.520 14.448 0.50 12.31 H new ATOM 245 N ASN A 53 40.809 5.366 16.879 1.00 10.33 N ANISOU 245 N ASN A 53 1706 1175 1042 68 155 -32 N ATOM 246 CA ASN A 53 42.050 4.719 17.325 1.00 9.52 C ANISOU 246 CA ASN A 53 1484 1087 1043 -16 168 31 C ATOM 247 C ASN A 53 42.372 3.461 16.518 1.00 9.45 C ANISOU 247 C ASN A 53 1593 1136 859 2 30 32 C ATOM 248 O ASN A 53 43.190 2.645 16.934 1.00 10.29 O ANISOU 248 O ASN A 53 1678 1209 1021 280 49 45 O ATOM 249 CB ASN A 53 41.992 4.423 18.834 1.00 9.27 C ANISOU 249 CB ASN A 53 1274 1144 1104 97 114 -70 C ATOM 250 CG ASN A 53 42.174 5.656 19.674 1.00 9.59 C ANISOU 250 CG ASN A 53 1366 1223 1053 111 -68 80 C ATOM 251 OD1 ASN A 53 42.980 6.523 19.321 1.00 10.41 O ANISOU 251 OD1 ASN A 53 1522 1499 934 -177 264 -33 O ATOM 252 ND2 ASN A 53 41.464 5.731 20.794 1.00 9.00 N ANISOU 252 ND2 ASN A 53 1405 1071 942 91 119 41 N ATOM 0 H ASN A 53 40.097 4.933 17.092 1.00 10.33 H new ATOM 0 HA ASN A 53 42.777 5.341 17.164 1.00 9.52 H new ATOM 0 HB2 ASN A 53 41.139 4.014 19.047 1.00 9.27 H new ATOM 0 HB3 ASN A 53 42.680 3.778 19.060 1.00 9.27 H new ATOM 0 HD21 ASN A 53 41.554 6.409 21.315 1.00 9.00 H new ATOM 0 HD22 ASN A 53 40.914 5.102 20.998 1.00 9.00 H new ATOM 253 N SER A 54 41.779 3.348 15.326 1.00 10.97 N ANISOU 253 N SER A 54 1848 1408 909 158 -28 -114 N ATOM 254 CA ASER A 54 41.938 2.156 14.499 0.50 11.90 C ANISOU 254 CA ASER A 54 1911 1312 1296 136 -76 -99 C ATOM 255 CA BSER A 54 41.951 2.169 14.467 0.50 11.94 C ANISOU 255 CA BSER A 54 1867 1335 1334 129 -79 -127 C ATOM 256 C SER A 54 43.401 1.785 14.233 1.00 12.41 C ANISOU 256 C SER A 54 1874 1589 1251 84 -5 -107 C ATOM 257 O SER A 54 43.751 0.607 14.287 1.00 12.93 O ANISOU 257 O SER A 54 2052 1577 1281 224 15 -193 O ATOM 258 CB ASER A 54 41.216 2.354 13.172 0.50 12.77 C ANISOU 258 CB ASER A 54 1953 1502 1397 107 -144 -213 C ATOM 259 CB BSER A 54 41.309 2.407 13.101 0.50 12.54 C ANISOU 259 CB BSER A 54 1838 1494 1431 84 -135 -238 C ATOM 260 OG ASER A 54 41.747 3.476 12.490 0.50 12.52 O ANISOU 260 OG ASER A 54 2342 1491 922 322 139 -181 O ATOM 261 OG BSER A 54 39.909 2.350 13.193 0.50 13.73 O ANISOU 261 OG BSER A 54 1689 1995 1532 355 -23 -535 O ATOM 0 H ASER A 54 41.279 3.956 14.980 0.50 10.97 H new ATOM 0 H BSER A 54 41.266 3.952 14.992 0.50 10.97 H new ATOM 0 HA ASER A 54 41.550 1.420 14.998 0.50 11.94 H new ATOM 0 HA BSER A 54 41.521 1.442 14.944 0.50 11.94 H new ATOM 0 HB2ASER A 54 41.309 1.559 12.623 0.50 12.54 H new ATOM 0 HB2BSER A 54 41.580 3.273 12.758 0.50 12.54 H new ATOM 0 HB3ASER A 54 40.267 2.481 13.328 0.50 12.54 H new ATOM 0 HB3BSER A 54 41.624 1.741 12.470 0.50 12.54 H new ATOM 0 HG ASER A 54 41.330 4.168 12.720 0.50 13.73 H new ATOM 0 HG BSER A 54 39.573 2.484 12.435 0.50 13.73 H new ATOM 262 N THR A 55 44.237 2.787 13.956 1.00 12.64 N ANISOU 262 N THR A 55 2103 1526 1171 143 84 -98 N ATOM 263 CA THR A 55 45.650 2.588 13.610 1.00 15.18 C ANISOU 263 CA THR A 55 2187 1940 1641 35 284 -42 C ATOM 264 C THR A 55 46.594 2.432 14.776 1.00 15.44 C ANISOU 264 C THR A 55 2030 1974 1862 142 236 -68 C ATOM 265 O THR A 55 47.753 2.099 14.582 1.00 18.34 O ANISOU 265 O THR A 55 1973 3136 1856 183 537 -142 O ATOM 266 CB THR A 55 46.204 3.802 12.771 1.00 16.62 C ANISOU 266 CB THR A 55 2326 2239 1749 -117 405 120 C ATOM 267 OG1 THR A 55 46.230 4.994 13.575 1.00 22.38 O ANISOU 267 OG1 THR A 55 3524 2622 2356 -622 368 97 O ATOM 268 CG2 THR A 55 45.369 4.049 11.556 1.00 19.73 C ANISOU 268 CG2 THR A 55 2630 2696 2168 -41 -32 401 C ATOM 0 H THR A 55 43.998 3.613 13.963 1.00 12.64 H new ATOM 0 HA THR A 55 45.634 1.754 13.115 1.00 15.18 H new ATOM 0 HB THR A 55 47.104 3.576 12.490 1.00 16.62 H new ATOM 0 HG1 THR A 55 45.443 5.242 13.734 1.00 22.38 H new ATOM 0 HG21 THR A 55 45.732 4.800 11.060 1.00 19.73 H new ATOM 0 HG22 THR A 55 45.373 3.258 10.994 1.00 19.73 H new ATOM 0 HG23 THR A 55 44.459 4.250 11.824 1.00 19.73 H new ATOM 269 N ARG A 56 46.097 2.668 15.986 1.00 13.18 N ANISOU 269 N ARG A 56 1666 1770 1570 18 214 -60 N ATOM 270 CA AARG A 56 46.937 2.660 17.182 0.25 13.66 C ANISOU 270 CA AARG A 56 1747 1726 1714 -34 86 -96 C ATOM 271 CA BARG A 56 46.934 2.659 17.186 0.25 13.90 C ANISOU 271 CA BARG A 56 1782 1754 1744 -33 77 -89 C ATOM 272 CA CARG A 56 46.929 2.660 17.188 0.50 13.54 C ANISOU 272 CA CARG A 56 1751 1680 1710 -67 69 -165 C ATOM 273 C ARG A 56 47.090 1.249 17.736 1.00 12.70 C ANISOU 273 C ARG A 56 1622 1643 1561 -53 155 -118 C ATOM 274 O ARG A 56 46.194 0.413 17.588 1.00 12.34 O ANISOU 274 O ARG A 56 1475 1584 1628 -126 270 -268 O ATOM 275 CB AARG A 56 46.349 3.567 18.267 0.25 13.68 C ANISOU 275 CB AARG A 56 1757 1819 1622 -35 99 -124 C ATOM 276 CB BARG A 56 46.337 3.560 18.270 0.25 14.25 C ANISOU 276 CB BARG A 56 1823 1903 1686 -33 100 -133 C ATOM 277 CB CARG A 56 46.320 3.554 18.272 0.50 13.20 C ANISOU 277 CB CARG A 56 1731 1802 1481 -79 113 -199 C ATOM 278 CG AARG A 56 46.200 5.038 17.876 0.25 14.60 C ANISOU 278 CG AARG A 56 1813 1920 1812 -24 44 -16 C ATOM 279 CG BARG A 56 46.122 5.007 17.842 0.25 16.46 C ANISOU 279 CG BARG A 56 2125 2070 2058 10 11 -6 C ATOM 280 CG CARG A 56 45.981 4.980 17.825 0.50 14.78 C ANISOU 280 CG CARG A 56 1851 1953 1812 -78 54 -71 C ATOM 281 CD AARG A 56 47.544 5.715 17.613 0.25 16.04 C ANISOU 281 CD AARG A 56 2074 2024 1996 -189 -6 -31 C ATOM 282 CD BARG A 56 47.417 5.664 17.390 0.25 19.82 C ANISOU 282 CD BARG A 56 2477 2487 2564 -191 93 10 C ATOM 283 CD CARG A 56 47.191 5.699 17.290 0.50 19.50 C ANISOU 283 CD CARG A 56 2525 2271 2610 -310 222 92 C ATOM 284 NE AARG A 56 48.009 5.515 16.242 0.25 17.83 N ANISOU 284 NE AARG A 56 2442 2215 2118 45 194 -196 N ATOM 285 NE BARG A 56 47.183 6.994 16.833 0.25 22.02 N ANISOU 285 NE BARG A 56 2710 2645 3011 23 -57 104 N ATOM 286 NE CARG A 56 48.248 5.742 18.288 0.50 21.17 N ANISOU 286 NE CARG A 56 2575 2367 3101 -13 -48 192 N ATOM 0 H AARG A 56 45.267 2.837 16.138 0.25 13.18 H new ATOM 0 H BARG A 56 45.267 2.838 16.136 0.25 13.18 H new ATOM 0 H CARG A 56 45.267 2.838 16.135 0.50 13.18 H new ATOM 0 HA AARG A 56 47.810 2.994 16.924 0.25 13.54 H new ATOM 0 HA BARG A 56 47.807 2.996 16.933 0.25 13.54 H new ATOM 0 HA CARG A 56 47.802 3.002 16.939 0.50 13.54 H new ATOM 0 HB2AARG A 56 45.477 3.224 18.518 0.25 13.20 H new ATOM 0 HB2BARG A 56 45.486 3.188 18.551 0.25 13.20 H new ATOM 0 HB2CARG A 56 45.511 3.133 18.602 0.50 13.20 H new ATOM 0 HB3AARG A 56 46.912 3.512 19.055 0.25 13.20 H new ATOM 0 HB3BARG A 56 46.922 3.547 19.044 0.25 13.20 H new ATOM 0 HB3CARG A 56 46.939 3.602 19.017 0.50 13.20 H new ATOM 0 HG2AARG A 56 45.648 5.104 17.081 0.25 14.78 H new ATOM 0 HG2BARG A 56 45.475 5.037 17.120 0.25 14.78 H new ATOM 0 HG2CARG A 56 45.294 4.950 17.141 0.50 14.78 H new ATOM 0 HG3AARG A 56 45.736 5.512 18.584 0.25 14.78 H new ATOM 0 HG3BARG A 56 45.746 5.510 18.581 0.25 14.78 H new ATOM 0 HG3CARG A 56 45.615 5.476 18.574 0.50 14.78 H new ATOM 0 HD2AARG A 56 47.465 6.665 17.790 0.25 19.50 H new ATOM 0 HD2BARG A 56 48.026 5.731 18.142 0.25 19.50 H new ATOM 0 HD2CARG A 56 47.512 5.251 16.492 0.50 19.50 H new ATOM 0 HD3AARG A 56 48.206 5.366 18.231 0.25 19.50 H new ATOM 0 HD3BARG A 56 47.848 5.106 16.724 0.25 19.50 H new ATOM 0 HD3CARG A 56 46.948 6.602 17.031 0.50 19.50 H new ATOM 287 N THR A 57 48.226 1.005 18.382 1.00 13.40 N ANISOU 287 N THR A 57 1537 1811 1742 -87 195 61 N ATOM 288 CA ATHR A 57 48.470 -0.253 19.099 0.50 12.97 C ANISOU 288 CA ATHR A 57 1572 1634 1720 -2 57 -40 C ATOM 289 CA BTHR A 57 48.491 -0.247 19.076 0.50 13.70 C ANISOU 289 CA BTHR A 57 1699 1701 1804 14 69 -12 C ATOM 290 C THR A 57 48.747 0.046 20.558 1.00 12.60 C ANISOU 290 C THR A 57 1586 1525 1676 57 -19 27 C ATOM 291 O THR A 57 49.382 1.060 20.892 1.00 14.24 O ANISOU 291 O THR A 57 1780 1726 1901 -226 -108 -107 O ATOM 292 CB ATHR A 57 49.662 -1.073 18.550 0.50 13.42 C ANISOU 292 CB ATHR A 57 1594 1846 1657 57 -10 -53 C ATOM 293 CB BTHR A 57 49.710 -0.970 18.473 0.50 15.09 C ANISOU 293 CB BTHR A 57 1770 1866 2096 88 46 -27 C ATOM 294 OG1ATHR A 57 50.865 -0.292 18.585 0.50 14.94 O ANISOU 294 OG1ATHR A 57 1654 1874 2147 -32 63 -249 O ATOM 295 OG1BTHR A 57 49.710 -0.839 17.044 0.50 19.96 O ANISOU 295 OG1BTHR A 57 2566 2643 2374 92 376 -53 O ATOM 296 CG2ATHR A 57 49.377 -1.580 17.134 0.50 15.11 C ANISOU 296 CG2ATHR A 57 2341 1803 1597 -147 73 -71 C ATOM 297 CG2BTHR A 57 49.652 -2.429 18.824 0.50 16.77 C ANISOU 297 CG2BTHR A 57 2457 1847 2068 230 215 87 C ATOM 0 H ATHR A 57 48.880 1.562 18.420 0.50 13.40 H new ATOM 0 H BTHR A 57 48.872 1.571 18.429 0.50 13.40 H new ATOM 0 HA ATHR A 57 47.669 -0.786 18.977 0.50 13.70 H new ATOM 0 HA BTHR A 57 47.719 -0.826 18.978 0.50 13.70 H new ATOM 0 HB ATHR A 57 49.785 -1.848 19.120 0.50 15.09 H new ATOM 0 HB BTHR A 57 50.517 -0.571 18.833 0.50 15.09 H new ATOM 0 HG1ATHR A 57 51.504 -0.748 18.286 0.50 19.96 H new ATOM 0 HG1BTHR A 57 50.379 -1.235 16.726 0.50 19.96 H new ATOM 0 HG21ATHR A 57 50.137 -2.090 16.813 0.50 16.77 H new ATOM 0 HG21BTHR A 57 50.420 -2.884 18.444 0.50 16.77 H new ATOM 0 HG22ATHR A 57 48.590 -2.147 17.145 0.50 16.77 H new ATOM 0 HG22BTHR A 57 49.661 -2.531 19.789 0.50 16.77 H new ATOM 0 HG23ATHR A 57 49.223 -0.825 16.545 0.50 16.77 H new ATOM 0 HG23BTHR A 57 48.838 -2.816 18.466 0.50 16.77 H new ATOM 298 N GLY A 58 48.266 -0.843 21.430 1.00 11.11 N ANISOU 298 N GLY A 58 1532 1248 1438 -20 11 -196 N ATOM 299 CA GLY A 58 48.458 -0.702 22.862 1.00 11.32 C ANISOU 299 CA GLY A 58 1434 1486 1378 36 -156 -89 C ATOM 300 C GLY A 58 47.490 0.319 23.443 1.00 10.97 C ANISOU 300 C GLY A 58 1352 1386 1430 -38 7 -45 C ATOM 301 O GLY A 58 46.551 0.758 22.776 1.00 10.88 O ANISOU 301 O GLY A 58 1545 1465 1123 -11 -98 -262 O ATOM 0 H GLY A 58 47.820 -1.542 21.202 1.00 11.11 H new ATOM 0 HA2 GLY A 58 48.327 -1.560 23.295 1.00 11.32 H new ATOM 0 HA3 GLY A 58 49.371 -0.428 23.044 1.00 11.32 H new ATOM 302 N VAL A 59 47.740 0.728 24.680 1.00 10.30 N ANISOU 302 N VAL A 59 1203 1245 1462 86 -22 -64 N ATOM 303 CA VAL A 59 46.805 1.555 25.409 1.00 10.32 C ANISOU 303 CA VAL A 59 1245 1293 1381 -61 -29 -63 C ATOM 304 C VAL A 59 46.954 3.012 24.997 1.00 9.26 C ANISOU 304 C VAL A 59 1185 1302 1029 106 -57 -48 C ATOM 305 O VAL A 59 48.056 3.575 24.981 1.00 11.15 O ANISOU 305 O VAL A 59 1261 1348 1627 -89 9 -37 O ATOM 306 CB VAL A 59 46.917 1.328 26.922 1.00 11.80 C ANISOU 306 CB VAL A 59 1524 1569 1388 -48 -139 177 C ATOM 307 CG1 VAL A 59 46.078 2.326 27.671 1.00 13.10 C ANISOU 307 CG1 VAL A 59 2131 1712 1132 90 -9 -82 C ATOM 308 CG2 VAL A 59 46.514 -0.103 27.267 1.00 14.60 C ANISOU 308 CG2 VAL A 59 2084 1658 1803 -172 -116 249 C ATOM 0 H VAL A 59 48.455 0.532 25.115 1.00 10.30 H new ATOM 0 HA VAL A 59 45.901 1.292 25.176 1.00 10.32 H new ATOM 0 HB VAL A 59 47.840 1.458 27.192 1.00 11.80 H new ATOM 0 HG11 VAL A 59 46.161 2.168 28.624 1.00 13.10 H new ATOM 0 HG12 VAL A 59 46.382 3.224 27.465 1.00 13.10 H new ATOM 0 HG13 VAL A 59 45.149 2.231 27.407 1.00 13.10 H new ATOM 0 HG21 VAL A 59 46.588 -0.238 28.225 1.00 14.60 H new ATOM 0 HG22 VAL A 59 45.598 -0.257 26.989 1.00 14.60 H new ATOM 0 HG23 VAL A 59 47.100 -0.724 26.807 1.00 14.60 H new ATOM 309 N VAL A 60 45.804 3.618 24.705 1.00 9.07 N ANISOU 309 N VAL A 60 1062 1093 1291 -8 -16 8 N ATOM 310 CA VAL A 60 45.718 4.965 24.160 1.00 9.59 C ANISOU 310 CA VAL A 60 1095 1278 1270 -18 -65 110 C ATOM 311 C VAL A 60 44.498 5.671 24.744 1.00 8.25 C ANISOU 311 C VAL A 60 1167 1189 779 -22 68 175 C ATOM 312 O VAL A 60 43.550 5.022 25.170 1.00 9.54 O ANISOU 312 O VAL A 60 1288 1246 1088 45 213 57 O ATOM 313 CB VAL A 60 45.652 4.937 22.594 1.00 9.77 C ANISOU 313 CB VAL A 60 1326 1237 1148 25 -18 123 C ATOM 314 CG1 VAL A 60 46.947 4.365 21.966 1.00 11.58 C ANISOU 314 CG1 VAL A 60 1257 1376 1766 14 -15 -137 C ATOM 315 CG2 VAL A 60 44.403 4.195 22.097 1.00 10.39 C ANISOU 315 CG2 VAL A 60 1399 1494 1052 -86 -95 191 C ATOM 0 H VAL A 60 45.037 3.247 24.822 1.00 9.07 H new ATOM 0 HA VAL A 60 46.517 5.456 24.407 1.00 9.59 H new ATOM 0 HB VAL A 60 45.581 5.857 22.297 1.00 9.77 H new ATOM 0 HG11 VAL A 60 46.865 4.365 20.999 1.00 11.58 H new ATOM 0 HG12 VAL A 60 47.703 4.914 22.226 1.00 11.58 H new ATOM 0 HG13 VAL A 60 47.085 3.457 22.278 1.00 11.58 H new ATOM 0 HG21 VAL A 60 44.391 4.195 21.127 1.00 10.39 H new ATOM 0 HG22 VAL A 60 44.420 3.280 22.420 1.00 10.39 H new ATOM 0 HG23 VAL A 60 43.608 4.640 22.430 1.00 10.39 H new ATOM 316 N PRO A 61 44.492 7.014 24.734 1.00 9.08 N ANISOU 316 N PRO A 61 1140 1257 1053 -29 11 33 N ATOM 317 CA PRO A 61 43.308 7.731 25.179 1.00 9.03 C ANISOU 317 CA PRO A 61 1188 1294 948 -36 -8 59 C ATOM 318 C PRO A 61 42.171 7.682 24.173 1.00 8.04 C ANISOU 318 C PRO A 61 847 1127 1080 -46 -19 -87 C ATOM 319 O PRO A 61 42.373 7.551 22.961 1.00 9.25 O ANISOU 319 O PRO A 61 1297 1396 821 8 37 -260 O ATOM 320 CB PRO A 61 43.806 9.176 25.379 1.00 10.34 C ANISOU 320 CB PRO A 61 1141 1332 1455 -38 89 -143 C ATOM 321 CG PRO A 61 44.926 9.287 24.470 1.00 13.42 C ANISOU 321 CG PRO A 61 1719 1460 1920 -77 438 -130 C ATOM 322 CD PRO A 61 45.602 7.940 24.446 1.00 10.26 C ANISOU 322 CD PRO A 61 1364 1301 1231 -100 89 -41 C ATOM 0 HA PRO A 61 42.935 7.336 25.983 1.00 9.03 H new ATOM 0 HB2 PRO A 61 43.114 9.823 25.171 1.00 10.34 H new ATOM 0 HB3 PRO A 61 44.076 9.335 26.297 1.00 10.34 H new ATOM 0 HG2 PRO A 61 44.625 9.537 23.582 1.00 13.42 H new ATOM 0 HG3 PRO A 61 45.542 9.976 24.765 1.00 13.42 H new ATOM 0 HD2 PRO A 61 46.010 7.757 23.585 1.00 10.26 H new ATOM 0 HD3 PRO A 61 46.305 7.878 25.112 1.00 10.26 H new ATOM 323 N VAL A 62 40.965 7.731 24.713 1.00 8.62 N ANISOU 323 N VAL A 62 1074 1334 865 12 99 -85 N ATOM 324 CA VAL A 62 39.739 7.755 23.929 1.00 8.80 C ANISOU 324 CA VAL A 62 1101 1113 1128 50 74 62 C ATOM 325 C VAL A 62 38.739 8.689 24.589 1.00 8.76 C ANISOU 325 C VAL A 62 1240 1053 1035 24 154 149 C ATOM 326 O VAL A 62 38.603 8.717 25.819 1.00 9.74 O ANISOU 326 O VAL A 62 1458 1440 800 268 -51 212 O ATOM 327 CB VAL A 62 39.144 6.319 23.770 1.00 8.91 C ANISOU 327 CB VAL A 62 1198 1024 1162 197 208 62 C ATOM 328 CG1 VAL A 62 38.987 5.606 25.103 1.00 9.18 C ANISOU 328 CG1 VAL A 62 1572 1108 806 -50 -111 62 C ATOM 329 CG2 VAL A 62 37.825 6.346 22.993 1.00 10.33 C ANISOU 329 CG2 VAL A 62 1179 1440 1306 96 -211 -8 C ATOM 0 H VAL A 62 40.831 7.752 25.562 1.00 8.62 H new ATOM 0 HA VAL A 62 39.940 8.083 23.038 1.00 8.80 H new ATOM 0 HB VAL A 62 39.785 5.806 23.253 1.00 8.91 H new ATOM 0 HG11 VAL A 62 38.616 4.722 24.956 1.00 9.18 H new ATOM 0 HG12 VAL A 62 39.854 5.525 25.531 1.00 9.18 H new ATOM 0 HG13 VAL A 62 38.391 6.115 25.674 1.00 9.18 H new ATOM 0 HG21 VAL A 62 37.480 5.443 22.910 1.00 10.33 H new ATOM 0 HG22 VAL A 62 37.181 6.896 23.467 1.00 10.33 H new ATOM 0 HG23 VAL A 62 37.977 6.716 22.109 1.00 10.33 H new ATOM 330 N THR A 63 38.066 9.465 23.745 1.00 8.87 N ANISOU 330 N THR A 63 1292 1128 948 163 60 178 N ATOM 331 CA THR A 63 36.959 10.302 24.150 1.00 8.32 C ANISOU 331 CA THR A 63 1225 1220 716 164 123 173 C ATOM 332 C THR A 63 35.701 9.802 23.472 1.00 8.31 C ANISOU 332 C THR A 63 1045 1252 859 -35 175 67 C ATOM 333 O THR A 63 35.715 9.532 22.271 1.00 9.44 O ANISOU 333 O THR A 63 1178 1531 877 35 39 -10 O ATOM 334 CB THR A 63 37.213 11.751 23.777 1.00 9.96 C ANISOU 334 CB THR A 63 1364 1214 1206 18 -42 120 C ATOM 335 OG1 THR A 63 38.433 12.158 24.403 1.00 11.12 O ANISOU 335 OG1 THR A 63 1342 1446 1435 -58 -346 -140 O ATOM 336 CG2 THR A 63 36.064 12.652 24.230 1.00 11.24 C ANISOU 336 CG2 THR A 63 1167 1413 1690 165 -138 98 C ATOM 0 H THR A 63 38.248 9.516 22.906 1.00 8.87 H new ATOM 0 HA THR A 63 36.858 10.257 25.114 1.00 8.32 H new ATOM 0 HB THR A 63 37.278 11.831 22.812 1.00 9.96 H new ATOM 0 HG1 THR A 63 39.085 11.903 23.939 1.00 11.12 H new ATOM 0 HG21 THR A 63 36.254 13.570 23.979 1.00 11.24 H new ATOM 0 HG22 THR A 63 35.240 12.365 23.806 1.00 11.24 H new ATOM 0 HG23 THR A 63 35.968 12.594 25.194 1.00 11.24 H new ATOM 337 N VAL A 64 34.636 9.675 24.240 1.00 8.58 N ANISOU 337 N VAL A 64 1046 1312 901 -44 129 -38 N ATOM 338 CA VAL A 64 33.318 9.299 23.767 1.00 8.90 C ANISOU 338 CA VAL A 64 1293 1297 792 -11 -55 45 C ATOM 339 C VAL A 64 32.309 10.391 24.109 1.00 8.74 C ANISOU 339 C VAL A 64 1276 1312 731 87 166 28 C ATOM 340 O VAL A 64 32.336 10.932 25.208 1.00 9.74 O ANISOU 340 O VAL A 64 1240 1430 1030 134 -5 -69 O ATOM 341 CB VAL A 64 32.864 7.942 24.356 1.00 8.40 C ANISOU 341 CB VAL A 64 1236 1105 851 19 114 -26 C ATOM 342 CG1 VAL A 64 31.372 7.670 24.064 1.00 10.62 C ANISOU 342 CG1 VAL A 64 1144 1174 1716 -40 -182 102 C ATOM 343 CG2 VAL A 64 33.752 6.814 23.829 1.00 9.70 C ANISOU 343 CG2 VAL A 64 1681 1301 701 136 155 19 C ATOM 0 H VAL A 64 34.661 9.811 25.089 1.00 8.58 H new ATOM 0 HA VAL A 64 33.365 9.197 22.803 1.00 8.90 H new ATOM 0 HB VAL A 64 32.961 7.981 25.320 1.00 8.40 H new ATOM 0 HG11 VAL A 64 31.118 6.815 24.445 1.00 10.62 H new ATOM 0 HG12 VAL A 64 30.832 8.372 24.459 1.00 10.62 H new ATOM 0 HG13 VAL A 64 31.228 7.652 23.105 1.00 10.62 H new ATOM 0 HG21 VAL A 64 33.459 5.969 24.204 1.00 9.70 H new ATOM 0 HG22 VAL A 64 33.689 6.777 22.862 1.00 9.70 H new ATOM 0 HG23 VAL A 64 34.673 6.979 24.086 1.00 9.70 H new ATOM 344 N VAL A 65 31.453 10.745 23.144 1.00 8.75 N ANISOU 344 N VAL A 65 1137 1202 984 104 83 -52 N ATOM 345 CA VAL A 65 30.232 11.488 23.423 1.00 8.88 C ANISOU 345 CA VAL A 65 1288 1166 919 53 -6 -104 C ATOM 346 C VAL A 65 29.067 10.558 23.133 1.00 8.84 C ANISOU 346 C VAL A 65 1187 1192 978 48 0 14 C ATOM 347 O VAL A 65 28.966 10.016 22.035 1.00 9.80 O ANISOU 347 O VAL A 65 1322 1494 907 162 -193 -195 O ATOM 348 CB VAL A 65 30.115 12.789 22.636 1.00 9.52 C ANISOU 348 CB VAL A 65 1548 1211 857 46 94 0 C ATOM 349 CG1 VAL A 65 28.777 13.517 22.954 1.00 10.76 C ANISOU 349 CG1 VAL A 65 1401 1303 1383 384 -274 -25 C ATOM 350 CG2 VAL A 65 31.349 13.663 22.904 1.00 11.11 C ANISOU 350 CG2 VAL A 65 1515 1297 1409 -37 3 129 C ATOM 0 H VAL A 65 31.569 10.559 22.312 1.00 8.75 H new ATOM 0 HA VAL A 65 30.238 11.767 24.352 1.00 8.88 H new ATOM 0 HB VAL A 65 30.093 12.594 21.686 1.00 9.52 H new ATOM 0 HG11 VAL A 65 28.726 14.340 22.442 1.00 10.76 H new ATOM 0 HG12 VAL A 65 28.032 12.943 22.717 1.00 10.76 H new ATOM 0 HG13 VAL A 65 28.738 13.723 23.901 1.00 10.76 H new ATOM 0 HG21 VAL A 65 31.275 14.491 22.403 1.00 11.11 H new ATOM 0 HG22 VAL A 65 31.405 13.863 23.852 1.00 11.11 H new ATOM 0 HG23 VAL A 65 32.148 13.189 22.627 1.00 11.11 H new ATOM 351 N TYR A 66 28.202 10.365 24.117 1.00 9.21 N ANISOU 351 N TYR A 66 1227 1350 923 12 -2 -109 N ATOM 352 CA TYR A 66 27.017 9.522 23.965 1.00 9.94 C ANISOU 352 CA TYR A 66 1211 1265 1297 71 -155 -110 C ATOM 353 C TYR A 66 25.759 10.270 24.412 1.00 10.51 C ANISOU 353 C TYR A 66 1381 1215 1395 59 -125 -33 C ATOM 354 O TYR A 66 25.819 11.213 25.194 1.00 10.09 O ANISOU 354 O TYR A 66 1171 1250 1413 26 3 -114 O ATOM 355 CB TYR A 66 27.201 8.152 24.679 1.00 10.64 C ANISOU 355 CB TYR A 66 1076 1508 1458 0 -52 11 C ATOM 356 CG TYR A 66 27.090 8.177 26.171 1.00 10.36 C ANISOU 356 CG TYR A 66 1308 1104 1521 101 47 -60 C ATOM 357 CD1 TYR A 66 25.851 8.047 26.798 1.00 10.82 C ANISOU 357 CD1 TYR A 66 1415 1541 1154 74 -151 23 C ATOM 358 CD2 TYR A 66 28.221 8.352 26.963 1.00 11.70 C ANISOU 358 CD2 TYR A 66 1345 1330 1770 -81 -153 61 C ATOM 359 CE1 TYR A 66 25.743 8.098 28.178 1.00 10.41 C ANISOU 359 CE1 TYR A 66 1231 1531 1191 101 -35 220 C ATOM 360 CE2 TYR A 66 28.115 8.395 28.367 1.00 12.21 C ANISOU 360 CE2 TYR A 66 1351 1550 1736 -4 -7 -25 C ATOM 361 CZ TYR A 66 26.879 8.285 28.960 1.00 11.27 C ANISOU 361 CZ TYR A 66 1290 1471 1520 -139 -148 159 C ATOM 362 OH TYR A 66 26.751 8.339 30.321 1.00 14.48 O ANISOU 362 OH TYR A 66 1937 2145 1417 84 66 489 O ATOM 0 H TYR A 66 28.282 10.719 24.897 1.00 9.21 H new ATOM 0 HA TYR A 66 26.900 9.319 23.024 1.00 9.94 H new ATOM 0 HB2 TYR A 66 26.539 7.534 24.332 1.00 10.64 H new ATOM 0 HB3 TYR A 66 28.072 7.797 24.442 1.00 10.64 H new ATOM 0 HD1 TYR A 66 25.087 7.924 26.282 1.00 10.82 H new ATOM 0 HD2 TYR A 66 29.055 8.441 26.561 1.00 11.70 H new ATOM 0 HE1 TYR A 66 24.910 8.007 28.582 1.00 10.41 H new ATOM 0 HE2 TYR A 66 28.877 8.497 28.890 1.00 12.21 H new ATOM 0 HH TYR A 66 27.443 8.679 30.654 1.00 14.48 H new ATOM 363 N GLU A 67 24.628 9.783 23.917 1.00 11.41 N ANISOU 363 N GLU A 67 1282 1411 1642 0 -239 -160 N ATOM 364 CA GLU A 67 23.287 10.286 24.216 1.00 11.35 C ANISOU 364 CA GLU A 67 1391 1459 1461 28 -171 94 C ATOM 365 C GLU A 67 22.596 9.251 25.078 1.00 11.43 C ANISOU 365 C GLU A 67 1195 1472 1673 -37 -174 20 C ATOM 366 O GLU A 67 22.613 8.059 24.729 1.00 12.90 O ANISOU 366 O GLU A 67 1436 1462 2003 -100 -35 -36 O ATOM 367 CB GLU A 67 22.518 10.474 22.908 1.00 13.03 C ANISOU 367 CB GLU A 67 1465 1691 1793 52 -200 86 C ATOM 368 CG GLU A 67 21.071 10.919 23.054 1.00 14.25 C ANISOU 368 CG GLU A 67 1415 1872 2127 135 30 111 C ATOM 369 CD GLU A 67 20.253 10.748 21.802 1.00 15.49 C ANISOU 369 CD GLU A 67 1588 1869 2426 -33 -182 83 C ATOM 370 OE1 GLU A 67 20.730 10.139 20.821 1.00 18.79 O ANISOU 370 OE1 GLU A 67 1646 2622 2871 378 -390 -290 O ATOM 371 OE2 GLU A 67 19.097 11.237 21.807 1.00 14.89 O ANISOU 371 OE2 GLU A 67 1340 1805 2510 55 -223 62 O ATOM 0 H GLU A 67 24.618 9.118 23.371 1.00 11.41 H new ATOM 0 HA GLU A 67 23.327 11.138 24.678 1.00 11.35 H new ATOM 0 HB2 GLU A 67 22.987 11.128 22.367 1.00 13.03 H new ATOM 0 HB3 GLU A 67 22.534 9.637 22.419 1.00 13.03 H new ATOM 0 HG2 GLU A 67 20.657 10.415 23.772 1.00 14.25 H new ATOM 0 HG3 GLU A 67 21.054 11.853 23.317 1.00 14.25 H new ATOM 372 N ASP A 68 21.977 9.697 26.165 1.00 11.94 N ANISOU 372 N ASP A 68 1338 1410 1787 -10 -102 214 N ATOM 373 CA ASP A 68 21.201 8.805 27.014 1.00 12.54 C ANISOU 373 CA ASP A 68 1272 1535 1955 72 -23 263 C ATOM 374 C ASP A 68 19.733 8.749 26.571 1.00 13.78 C ANISOU 374 C ASP A 68 1348 1867 2020 -82 -83 330 C ATOM 375 O ASP A 68 19.329 9.462 25.663 1.00 13.84 O ANISOU 375 O ASP A 68 1368 1846 2046 -20 -318 449 O ATOM 376 CB ASP A 68 21.386 9.141 28.503 1.00 14.46 C ANISOU 376 CB ASP A 68 1447 1939 2107 -29 37 108 C ATOM 377 CG ASP A 68 20.788 10.458 28.935 1.00 16.62 C ANISOU 377 CG ASP A 68 1727 2237 2350 211 -150 67 C ATOM 378 OD1 ASP A 68 19.803 10.942 28.338 1.00 15.99 O ANISOU 378 OD1 ASP A 68 1612 2363 2099 157 -57 254 O ATOM 379 OD2 ASP A 68 21.295 10.987 29.955 1.00 15.98 O ANISOU 379 OD2 ASP A 68 1548 2290 2232 123 88 190 O ATOM 0 H ASP A 68 21.995 10.516 26.428 1.00 11.94 H new ATOM 0 HA ASP A 68 21.545 7.904 26.905 1.00 12.54 H new ATOM 0 HB2 ASP A 68 20.990 8.431 29.033 1.00 14.46 H new ATOM 0 HB3 ASP A 68 22.335 9.150 28.704 1.00 14.46 H new ATOM 380 N HIS A 69 18.932 7.896 27.208 1.00 14.65 N ANISOU 380 N HIS A 69 1512 2044 2010 -149 -181 537 N ATOM 381 CA HIS A 69 17.527 7.742 26.788 1.00 16.79 C ANISOU 381 CA HIS A 69 1689 2258 2432 -255 -58 339 C ATOM 382 C HIS A 69 16.661 8.968 27.092 1.00 16.60 C ANISOU 382 C HIS A 69 1748 2365 2192 -192 7 387 C ATOM 383 O HIS A 69 15.631 9.150 26.436 1.00 18.86 O ANISOU 383 O HIS A 69 1699 2963 2502 -139 -269 575 O ATOM 384 CB HIS A 69 16.925 6.409 27.284 1.00 18.17 C ANISOU 384 CB HIS A 69 1809 2362 2731 -311 -25 451 C ATOM 385 CG HIS A 69 17.406 5.217 26.499 1.00 20.29 C ANISOU 385 CG HIS A 69 2074 2687 2948 -319 -238 123 C ATOM 386 ND1 HIS A 69 18.478 4.439 26.888 1.00 22.75 N ANISOU 386 ND1 HIS A 69 2451 2609 3581 -110 114 308 N ATOM 387 CD2 HIS A 69 16.987 4.705 25.313 1.00 23.10 C ANISOU 387 CD2 HIS A 69 3127 2989 2661 -159 25 -31 C ATOM 388 CE1 HIS A 69 18.677 3.486 25.996 1.00 23.91 C ANISOU 388 CE1 HIS A 69 2622 3056 3406 -38 120 197 C ATOM 389 NE2 HIS A 69 17.789 3.626 25.029 1.00 22.42 N ANISOU 389 NE2 HIS A 69 2690 2750 3078 -441 68 54 N ATOM 0 H HIS A 69 19.170 7.404 27.872 1.00 14.65 H new ATOM 0 HA HIS A 69 17.530 7.692 25.819 1.00 16.79 H new ATOM 0 HB2 HIS A 69 17.151 6.286 28.219 1.00 18.17 H new ATOM 0 HB3 HIS A 69 15.958 6.457 27.230 1.00 18.17 H new ATOM 0 HD1 HIS A 69 18.944 4.557 27.601 1.00 22.75 H new ATOM 0 HD2 HIS A 69 16.288 5.025 24.790 1.00 23.10 H new ATOM 0 HE1 HIS A 69 19.332 2.827 26.041 1.00 23.91 H new ATOM 390 N SER A 70 17.076 9.812 28.041 1.00 16.38 N ANISOU 390 N SER A 70 1568 2420 2234 -148 78 313 N ATOM 391 CA ASER A 70 16.382 11.066 28.326 0.50 17.18 C ANISOU 391 CA ASER A 70 1818 2417 2289 -1 87 185 C ATOM 392 CA BSER A 70 16.377 11.066 28.324 0.50 17.15 C ANISOU 392 CA BSER A 70 1826 2390 2297 -11 73 182 C ATOM 393 C SER A 70 16.669 12.130 27.253 1.00 15.98 C ANISOU 393 C SER A 70 1547 2240 2281 189 30 202 C ATOM 394 O SER A 70 15.924 13.100 27.133 1.00 18.64 O ANISOU 394 O SER A 70 1962 2558 2563 502 -65 347 O ATOM 395 CB ASER A 70 16.750 11.590 29.718 0.50 18.71 C ANISOU 395 CB ASER A 70 2004 2612 2491 76 -4 115 C ATOM 396 CB BSER A 70 16.715 11.597 29.726 0.50 18.64 C ANISOU 396 CB BSER A 70 2098 2550 2431 90 -2 173 C ATOM 397 OG ASER A 70 16.443 10.633 30.720 0.50 22.79 O ANISOU 397 OG ASER A 70 2802 3287 2567 71 117 302 O ATOM 398 OG BSER A 70 18.003 12.185 29.784 0.50 21.42 O ANISOU 398 OG BSER A 70 2487 2880 2771 -158 -131 80 O ATOM 0 H ASER A 70 17.766 9.672 28.535 0.50 16.38 H new ATOM 0 H BSER A 70 17.766 9.674 28.535 0.50 16.38 H new ATOM 0 HA ASER A 70 15.430 10.881 28.309 0.50 17.15 H new ATOM 0 HA BSER A 70 15.427 10.873 28.300 0.50 17.15 H new ATOM 0 HB2ASER A 70 17.696 11.802 29.748 0.50 18.64 H new ATOM 0 HB2BSER A 70 16.051 12.253 29.990 0.50 18.64 H new ATOM 0 HB3ASER A 70 16.269 12.414 29.895 0.50 18.64 H new ATOM 0 HB3BSER A 70 16.665 10.869 30.366 0.50 18.64 H new ATOM 0 HG ASER A 70 17.071 10.079 30.780 0.50 21.42 H new ATOM 0 HG BSER A 70 18.549 11.707 29.360 0.50 21.42 H new ATOM 399 N GLY A 71 17.754 11.944 26.483 1.00 15.97 N ANISOU 399 N GLY A 71 1549 2209 2307 262 113 290 N ATOM 400 CA GLY A 71 18.172 12.859 25.420 1.00 14.59 C ANISOU 400 CA GLY A 71 1482 1957 2104 37 -30 235 C ATOM 401 C GLY A 71 19.365 13.747 25.745 1.00 13.56 C ANISOU 401 C GLY A 71 1484 1895 1770 146 39 39 C ATOM 402 O GLY A 71 19.765 14.575 24.924 1.00 13.48 O ANISOU 402 O GLY A 71 1644 1525 1952 235 134 -140 O ATOM 0 H GLY A 71 18.275 11.265 26.571 1.00 15.97 H new ATOM 0 HA2 GLY A 71 18.384 12.336 24.631 1.00 14.59 H new ATOM 0 HA3 GLY A 71 17.420 13.427 25.190 1.00 14.59 H new ATOM 403 N GLU A 72 19.929 13.573 26.938 1.00 13.56 N ANISOU 403 N GLU A 72 1453 1969 1730 162 134 52 N ATOM 404 CA GLU A 72 21.100 14.326 27.352 1.00 13.03 C ANISOU 404 CA GLU A 72 1440 1815 1696 268 -14 -139 C ATOM 405 C GLU A 72 22.391 13.735 26.787 1.00 12.02 C ANISOU 405 C GLU A 72 1357 1471 1739 222 29 -93 C ATOM 406 O GLU A 72 22.504 12.516 26.653 1.00 12.69 O ANISOU 406 O GLU A 72 1184 1609 2027 131 -52 -295 O ATOM 407 CB GLU A 72 21.155 14.354 28.890 1.00 14.86 C ANISOU 407 CB GLU A 72 1870 2199 1575 234 -15 -176 C ATOM 408 CG GLU A 72 19.954 15.124 29.518 1.00 19.55 C ANISOU 408 CG GLU A 72 2535 2597 2293 156 -32 -238 C ATOM 409 CD GLU A 72 20.016 16.581 29.180 1.00 20.08 C ANISOU 409 CD GLU A 72 2477 2493 2656 673 -57 -459 C ATOM 410 OE1 GLU A 72 21.136 17.103 29.109 1.00 28.17 O ANISOU 410 OE1 GLU A 72 3446 3175 4081 -87 419 -480 O ATOM 411 OE2 GLU A 72 18.970 17.218 28.975 1.00 19.04 O ANISOU 411 OE2 GLU A 72 2235 2598 2399 365 -53 101 O ATOM 0 H GLU A 72 19.641 13.015 27.526 1.00 13.56 H new ATOM 0 HA GLU A 72 21.024 15.227 27.002 1.00 13.03 H new ATOM 0 HB2 GLU A 72 21.163 13.444 29.227 1.00 14.86 H new ATOM 0 HB3 GLU A 72 21.985 14.769 29.173 1.00 14.86 H new ATOM 0 HG2 GLU A 72 19.120 14.749 29.195 1.00 19.55 H new ATOM 0 HG3 GLU A 72 19.961 15.011 30.481 1.00 19.55 H new ATOM 412 N LEU A 73 23.355 14.610 26.493 1.00 12.21 N ANISOU 412 N LEU A 73 1312 1382 1944 278 2 -114 N ATOM 413 CA LEU A 73 24.682 14.224 26.016 1.00 11.48 C ANISOU 413 CA LEU A 73 1414 1383 1564 269 -17 -193 C ATOM 414 C LEU A 73 25.684 14.186 27.151 1.00 11.22 C ANISOU 414 C LEU A 73 1341 1269 1650 186 -78 -273 C ATOM 415 O LEU A 73 25.574 14.924 28.121 1.00 13.46 O ANISOU 415 O LEU A 73 1427 1653 2032 351 -130 -549 O ATOM 416 CB LEU A 73 25.166 15.171 24.928 1.00 11.98 C ANISOU 416 CB LEU A 73 1484 1253 1813 276 -70 -54 C ATOM 417 CG LEU A 73 24.263 15.307 23.703 1.00 13.03 C ANISOU 417 CG LEU A 73 1489 1634 1827 36 -106 178 C ATOM 418 CD1 LEU A 73 24.940 16.174 22.655 1.00 13.85 C ANISOU 418 CD1 LEU A 73 1639 1736 1886 -14 147 289 C ATOM 419 CD2 LEU A 73 23.855 13.968 23.103 1.00 14.01 C ANISOU 419 CD2 LEU A 73 2002 1616 1703 43 -434 28 C ATOM 0 H LEU A 73 23.252 15.461 26.567 1.00 12.21 H new ATOM 0 HA LEU A 73 24.607 13.332 25.643 1.00 11.48 H new ATOM 0 HB2 LEU A 73 25.284 16.051 25.319 1.00 11.98 H new ATOM 0 HB3 LEU A 73 26.040 14.873 24.631 1.00 11.98 H new ATOM 0 HG LEU A 73 23.444 15.731 24.004 1.00 13.03 H new ATOM 0 HD11 LEU A 73 24.362 16.256 21.880 1.00 13.85 H new ATOM 0 HD12 LEU A 73 25.112 17.054 23.025 1.00 13.85 H new ATOM 0 HD13 LEU A 73 25.779 15.766 22.390 1.00 13.85 H new ATOM 0 HD21 LEU A 73 23.285 14.119 22.332 1.00 14.01 H new ATOM 0 HD22 LEU A 73 24.648 13.481 22.828 1.00 14.01 H new ATOM 0 HD23 LEU A 73 23.372 13.450 23.766 1.00 14.01 H new ATOM 420 N HIS A 74 26.674 13.311 26.990 1.00 10.94 N ANISOU 420 N HIS A 74 1319 1420 1414 172 -65 -209 N ATOM 421 CA HIS A 74 27.709 13.090 27.989 1.00 11.21 C ANISOU 421 CA HIS A 74 1330 1460 1468 163 -126 -163 C ATOM 422 C HIS A 74 29.047 12.886 27.296 1.00 10.42 C ANISOU 422 C HIS A 74 1375 1255 1325 61 -29 -186 C ATOM 423 O HIS A 74 29.116 12.093 26.345 1.00 10.85 O ANISOU 423 O HIS A 74 1452 1562 1108 33 -12 -301 O ATOM 424 CB HIS A 74 27.402 11.821 28.790 1.00 12.05 C ANISOU 424 CB HIS A 74 1300 1791 1484 156 -80 28 C ATOM 425 CG HIS A 74 26.055 11.824 29.442 1.00 11.88 C ANISOU 425 CG HIS A 74 1234 1874 1403 38 84 45 C ATOM 426 ND1 HIS A 74 25.865 12.244 30.737 1.00 19.44 N ANISOU 426 ND1 HIS A 74 1656 4001 1729 -41 111 -558 N ATOM 427 CD2 HIS A 74 24.833 11.458 28.987 1.00 12.80 C ANISOU 427 CD2 HIS A 74 1256 1975 1631 -25 70 110 C ATOM 428 CE1 HIS A 74 24.582 12.142 31.053 1.00 20.83 C ANISOU 428 CE1 HIS A 74 1558 4205 2150 -136 311 -393 C ATOM 429 NE2 HIS A 74 23.934 11.676 30.003 1.00 16.73 N ANISOU 429 NE2 HIS A 74 1640 2761 1954 -85 307 -97 N ATOM 0 H HIS A 74 26.762 12.824 26.287 1.00 10.94 H new ATOM 0 HA HIS A 74 27.739 13.861 28.577 1.00 11.21 H new ATOM 0 HB2 HIS A 74 27.464 11.054 28.199 1.00 12.05 H new ATOM 0 HB3 HIS A 74 28.082 11.708 29.473 1.00 12.05 H new ATOM 0 HD2 HIS A 74 24.638 11.121 28.142 1.00 12.80 H new ATOM 0 HE1 HIS A 74 24.204 12.361 31.874 1.00 20.83 H new ATOM 0 HE2 HIS A 74 23.087 11.532 29.961 1.00 16.73 H new ATOM 430 N LYS A 75 30.064 13.624 27.721 1.00 9.25 N ANISOU 430 N LYS A 75 1205 1265 1045 94 -117 -93 N ATOM 431 CA LYS A 75 31.434 13.455 27.250 1.00 9.51 C ANISOU 431 CA LYS A 75 1225 1273 1111 147 -55 -42 C ATOM 432 C LYS A 75 32.257 12.787 28.338 1.00 8.47 C ANISOU 432 C LYS A 75 1076 1182 957 110 25 -44 C ATOM 433 O LYS A 75 32.300 13.276 29.475 1.00 9.38 O ANISOU 433 O LYS A 75 1247 1261 1055 155 64 -100 O ATOM 434 CB LYS A 75 32.051 14.810 26.904 1.00 9.44 C ANISOU 434 CB LYS A 75 1384 1179 1024 180 12 47 C ATOM 435 CG LYS A 75 33.526 14.782 26.445 1.00 10.38 C ANISOU 435 CG LYS A 75 1292 1484 1165 133 41 0 C ATOM 436 CD LYS A 75 34.114 16.214 26.283 1.00 12.15 C ANISOU 436 CD LYS A 75 1419 1773 1422 -4 -119 93 C ATOM 437 CE LYS A 75 33.652 16.903 25.040 1.00 12.56 C ANISOU 437 CE LYS A 75 1565 1652 1552 18 81 196 C ATOM 438 NZ LYS A 75 33.966 18.339 25.038 1.00 13.85 N ANISOU 438 NZ LYS A 75 1550 1698 2014 -112 169 451 N ATOM 0 H LYS A 75 29.976 14.251 28.304 1.00 9.25 H new ATOM 0 HA LYS A 75 31.428 12.903 26.452 1.00 9.51 H new ATOM 0 HB2 LYS A 75 31.520 15.218 26.203 1.00 9.44 H new ATOM 0 HB3 LYS A 75 31.983 15.385 27.682 1.00 9.44 H new ATOM 0 HG2 LYS A 75 34.055 14.287 27.090 1.00 10.38 H new ATOM 0 HG3 LYS A 75 33.592 14.309 25.601 1.00 10.38 H new ATOM 0 HD2 LYS A 75 33.865 16.748 27.053 1.00 12.15 H new ATOM 0 HD3 LYS A 75 35.083 16.161 26.275 1.00 12.15 H new ATOM 0 HE2 LYS A 75 34.066 16.484 24.269 1.00 12.56 H new ATOM 0 HE3 LYS A 75 32.694 16.785 24.946 1.00 12.56 H new ATOM 0 HZ1 LYS A 75 33.484 18.748 24.412 1.00 13.85 H new ATOM 0 HZ2 LYS A 75 33.773 18.686 25.834 1.00 13.85 H new ATOM 0 HZ3 LYS A 75 34.832 18.454 24.867 1.00 13.85 H new ATOM 439 N ILE A 76 32.932 11.704 27.975 1.00 8.58 N ANISOU 439 N ILE A 76 1097 1159 1001 159 23 64 N ATOM 440 CA ILE A 76 33.805 10.946 28.888 1.00 8.29 C ANISOU 440 CA ILE A 76 1095 1187 868 91 -33 90 C ATOM 441 C ILE A 76 35.140 10.706 28.188 1.00 8.58 C ANISOU 441 C ILE A 76 1150 1228 881 71 -73 181 C ATOM 442 O ILE A 76 35.192 10.606 26.959 1.00 9.80 O ANISOU 442 O ILE A 76 1193 1560 968 174 -20 97 O ATOM 443 CB ILE A 76 33.149 9.641 29.364 1.00 9.38 C ANISOU 443 CB ILE A 76 1156 1222 1183 119 -20 28 C ATOM 444 CG1 ILE A 76 32.654 8.801 28.181 1.00 9.91 C ANISOU 444 CG1 ILE A 76 1280 1306 1178 68 -57 -38 C ATOM 445 CG2 ILE A 76 31.990 9.959 30.336 1.00 11.41 C ANISOU 445 CG2 ILE A 76 1571 1649 1114 220 159 47 C ATOM 446 CD1 ILE A 76 32.209 7.384 28.543 1.00 12.28 C ANISOU 446 CD1 ILE A 76 1739 1389 1536 -192 55 -63 C ATOM 0 H ILE A 76 32.900 11.377 27.180 1.00 8.58 H new ATOM 0 HA ILE A 76 33.957 11.463 29.695 1.00 8.29 H new ATOM 0 HB ILE A 76 33.817 9.116 29.832 1.00 9.38 H new ATOM 0 HG12 ILE A 76 31.911 9.262 27.761 1.00 9.91 H new ATOM 0 HG13 ILE A 76 33.363 8.745 27.521 1.00 9.91 H new ATOM 0 HG21 ILE A 76 31.580 9.132 30.633 1.00 11.41 H new ATOM 0 HG22 ILE A 76 32.334 10.442 31.103 1.00 11.41 H new ATOM 0 HG23 ILE A 76 31.327 10.503 29.883 1.00 11.41 H new ATOM 0 HD11 ILE A 76 31.912 6.923 27.743 1.00 12.28 H new ATOM 0 HD12 ILE A 76 32.953 6.902 28.936 1.00 12.28 H new ATOM 0 HD13 ILE A 76 31.479 7.427 29.180 1.00 12.28 H new ATOM 447 N ARG A 77 36.217 10.689 28.957 1.00 8.98 N ANISOU 447 N ARG A 77 1260 1280 872 188 -59 -158 N ATOM 448 CA AARG A 77 37.539 10.414 28.420 0.50 8.93 C ANISOU 448 CA AARG A 77 1210 1165 1016 129 -65 -10 C ATOM 449 CA BARG A 77 37.565 10.452 28.438 0.50 10.00 C ANISOU 449 CA BARG A 77 1330 1318 1152 180 -62 -4 C ATOM 450 C ARG A 77 38.272 9.444 29.329 1.00 9.07 C ANISOU 450 C ARG A 77 1181 1182 1081 169 89 66 C ATOM 451 O ARG A 77 38.231 9.562 30.558 1.00 10.67 O ANISOU 451 O ARG A 77 1440 1714 897 353 20 -30 O ATOM 452 CB AARG A 77 38.338 11.691 28.168 0.50 9.08 C ANISOU 452 CB AARG A 77 1150 1283 1017 25 -75 42 C ATOM 453 CB BARG A 77 38.369 11.752 28.317 0.50 12.12 C ANISOU 453 CB BARG A 77 1579 1518 1505 26 -39 83 C ATOM 454 CG AARG A 77 39.649 11.465 27.411 0.50 8.10 C ANISOU 454 CG AARG A 77 1091 1005 981 -30 -103 -100 C ATOM 455 CG BARG A 77 39.847 11.555 27.924 0.50 14.65 C ANISOU 455 CG BARG A 77 1780 2016 1770 205 36 -3 C ATOM 456 CD AARG A 77 40.375 12.749 27.027 0.50 8.83 C ANISOU 456 CD AARG A 77 1147 1436 772 -143 157 165 C ATOM 457 CD BARG A 77 40.587 12.846 27.581 0.50 20.15 C ANISOU 457 CD BARG A 77 2281 2479 2896 -114 128 258 C ATOM 458 NE AARG A 77 40.482 13.672 28.148 0.50 12.54 N ANISOU 458 NE AARG A 77 1737 1581 1446 -99 262 -189 N ATOM 459 NE BARG A 77 40.348 13.949 28.513 0.50 25.05 N ANISOU 459 NE BARG A 77 2995 3389 3133 -90 352 -41 N ATOM 460 CZ AARG A 77 39.883 14.864 28.207 0.50 10.64 C ANISOU 460 CZ AARG A 77 1187 1499 1355 -38 356 -98 C ATOM 461 CZ BARG A 77 40.993 14.135 29.661 0.50 28.62 C ANISOU 461 CZ BARG A 77 3547 3859 3467 -212 141 55 C ATOM 462 NH1AARG A 77 39.108 15.315 27.200 0.50 12.03 N ANISOU 462 NH1AARG A 77 2184 1033 1355 299 486 -94 N ATOM 463 NH1BARG A 77 41.915 13.274 30.074 0.50 31.69 N ANISOU 463 NH1BARG A 77 3642 4344 4052 12 138 133 N ATOM 464 NH2AARG A 77 40.054 15.590 29.293 0.50 10.24 N ANISOU 464 NH2AARG A 77 1336 1332 1221 -25 24 106 N ATOM 465 NH2BARG A 77 40.696 15.183 30.416 0.50 32.57 N ANISOU 465 NH2BARG A 77 4056 4030 4289 -56 234 -163 N ATOM 0 H AARG A 77 36.203 10.836 29.804 0.50 8.98 H new ATOM 0 H BARG A 77 36.191 10.816 29.807 0.50 8.98 H new ATOM 0 HA AARG A 77 37.435 9.996 27.551 0.50 10.00 H new ATOM 0 HA BARG A 77 37.494 10.091 27.540 0.50 10.00 H new ATOM 0 HB2AARG A 77 37.788 12.312 27.665 0.50 12.12 H new ATOM 0 HB2BARG A 77 37.944 12.322 27.657 0.50 12.12 H new ATOM 0 HB3AARG A 77 38.535 12.112 29.020 0.50 12.12 H new ATOM 0 HB3BARG A 77 38.331 12.222 29.164 0.50 12.12 H new ATOM 0 HG2AARG A 77 40.238 10.923 27.959 0.50 14.65 H new ATOM 0 HG2BARG A 77 40.309 11.115 28.655 0.50 14.65 H new ATOM 0 HG3AARG A 77 39.463 10.957 26.606 0.50 14.65 H new ATOM 0 HG3BARG A 77 39.890 10.958 27.161 0.50 14.65 H new ATOM 0 HD2AARG A 77 41.263 12.533 26.702 0.50 20.15 H new ATOM 0 HD2BARG A 77 41.539 12.662 27.553 0.50 20.15 H new ATOM 0 HD3AARG A 77 39.903 13.181 26.298 0.50 20.15 H new ATOM 0 HD3BARG A 77 40.326 13.128 26.690 0.50 20.15 H new ATOM 0 HE AARG A 77 40.964 13.433 28.819 0.50 25.05 H new ATOM 0 HE BARG A 77 39.743 14.522 28.302 0.50 25.05 H new ATOM 0 HH11AARG A 77 38.990 14.832 26.499 0.50 31.69 H new ATOM 0 HH11BARG A 77 42.103 12.584 29.597 0.50 31.69 H new ATOM 0 HH12AARG A 77 38.732 16.086 27.259 0.50 31.69 H new ATOM 0 HH12BARG A 77 42.324 13.407 30.819 0.50 31.69 H new ATOM 0 HH21AARG A 77 40.540 15.292 29.937 0.50 32.57 H new ATOM 0 HH21BARG A 77 40.090 15.738 30.163 0.50 32.57 H new ATOM 0 HH22AARG A 77 39.680 16.362 29.358 0.50 32.57 H new ATOM 0 HH22BARG A 77 41.110 15.308 31.159 0.50 32.57 H new ATOM 466 N PHE A 78 38.910 8.459 28.702 1.00 8.52 N ANISOU 466 N PHE A 78 1262 1194 782 129 -35 -73 N ATOM 467 CA PHE A 78 39.438 7.309 29.427 1.00 8.54 C ANISOU 467 CA PHE A 78 1345 1186 712 107 -93 -8 C ATOM 468 C PHE A 78 40.492 6.637 28.535 1.00 8.51 C ANISOU 468 C PHE A 78 1085 1228 918 100 -107 -29 C ATOM 469 O PHE A 78 40.998 7.284 27.603 1.00 10.02 O ANISOU 469 O PHE A 78 1379 1221 1204 170 113 21 O ATOM 470 CB PHE A 78 38.265 6.391 29.882 1.00 9.37 C ANISOU 470 CB PHE A 78 1337 1237 985 208 20 -63 C ATOM 471 CG PHE A 78 37.340 5.969 28.766 1.00 8.68 C ANISOU 471 CG PHE A 78 1173 1115 1010 20 81 6 C ATOM 472 CD1 PHE A 78 36.341 6.811 28.306 1.00 10.96 C ANISOU 472 CD1 PHE A 78 1156 1207 1800 344 -43 -171 C ATOM 473 CD2 PHE A 78 37.437 4.709 28.208 1.00 9.12 C ANISOU 473 CD2 PHE A 78 1418 916 1129 18 158 -36 C ATOM 474 CE1 PHE A 78 35.506 6.437 27.265 1.00 10.59 C ANISOU 474 CE1 PHE A 78 1237 1377 1408 186 -49 72 C ATOM 475 CE2 PHE A 78 36.591 4.316 27.179 1.00 10.51 C ANISOU 475 CE2 PHE A 78 1475 1263 1253 18 -57 -258 C ATOM 476 CZ PHE A 78 35.607 5.194 26.711 1.00 11.30 C ANISOU 476 CZ PHE A 78 1327 1495 1471 110 20 -109 C ATOM 0 H PHE A 78 39.048 8.439 27.853 1.00 8.52 H new ATOM 0 HA PHE A 78 39.887 7.559 30.250 1.00 8.54 H new ATOM 0 HB2 PHE A 78 38.633 5.597 30.301 1.00 9.37 H new ATOM 0 HB3 PHE A 78 37.748 6.855 30.559 1.00 9.37 H new ATOM 0 HD1 PHE A 78 36.228 7.644 28.704 1.00 10.96 H new ATOM 0 HD2 PHE A 78 38.078 4.115 28.526 1.00 9.12 H new ATOM 0 HE1 PHE A 78 34.873 7.037 26.942 1.00 10.59 H new ATOM 0 HE2 PHE A 78 36.678 3.471 26.802 1.00 10.51 H new ATOM 0 HZ PHE A 78 35.029 4.934 26.031 1.00 11.30 H new ATOM 477 N LEU A 79 40.839 5.390 28.827 1.00 8.95 N ANISOU 477 N LEU A 79 1420 1150 828 270 67 35 N ATOM 478 CA LEU A 79 41.864 4.658 28.084 1.00 9.63 C ANISOU 478 CA LEU A 79 1371 1254 1032 241 -4 -38 C ATOM 479 C LEU A 79 41.263 3.416 27.469 1.00 9.53 C ANISOU 479 C LEU A 79 1212 1307 1101 154 36 -56 C ATOM 480 O LEU A 79 40.332 2.816 28.020 1.00 9.71 O ANISOU 480 O LEU A 79 1336 1228 1122 142 54 -80 O ATOM 481 CB LEU A 79 42.993 4.215 29.022 1.00 11.04 C ANISOU 481 CB LEU A 79 1506 1499 1190 219 -62 -218 C ATOM 482 CG LEU A 79 43.757 5.331 29.723 1.00 13.22 C ANISOU 482 CG LEU A 79 1588 1776 1657 401 -296 -317 C ATOM 483 CD1 LEU A 79 44.643 4.712 30.814 1.00 17.57 C ANISOU 483 CD1 LEU A 79 2407 2188 2078 338 -772 54 C ATOM 484 CD2 LEU A 79 44.556 6.175 28.714 1.00 14.87 C ANISOU 484 CD2 LEU A 79 1462 1792 2395 28 -370 -184 C ATOM 0 H LEU A 79 40.485 4.938 29.467 1.00 8.95 H new ATOM 0 HA LEU A 79 42.213 5.247 27.397 1.00 9.63 H new ATOM 0 HB2 LEU A 79 42.617 3.631 29.699 1.00 11.04 H new ATOM 0 HB3 LEU A 79 43.625 3.686 28.511 1.00 11.04 H new ATOM 0 HG LEU A 79 43.136 5.944 30.146 1.00 13.22 H new ATOM 0 HD11 LEU A 79 45.135 5.414 31.268 1.00 17.57 H new ATOM 0 HD12 LEU A 79 44.087 4.241 31.454 1.00 17.57 H new ATOM 0 HD13 LEU A 79 45.267 4.089 30.410 1.00 17.57 H new ATOM 0 HD21 LEU A 79 45.032 6.877 29.184 1.00 14.87 H new ATOM 0 HD22 LEU A 79 45.192 5.608 28.250 1.00 14.87 H new ATOM 0 HD23 LEU A 79 43.948 6.572 28.071 1.00 14.87 H new ATOM 485 N GLU A 80 41.808 3.024 26.318 1.00 8.80 N ANISOU 485 N GLU A 80 1303 1026 1013 24 147 -13 N ATOM 486 CA GLU A 80 41.419 1.787 25.656 1.00 7.72 C ANISOU 486 CA GLU A 80 1058 1024 852 139 11 38 C ATOM 487 C GLU A 80 42.603 1.217 24.900 1.00 8.45 C ANISOU 487 C GLU A 80 1108 1117 985 59 36 -32 C ATOM 488 O GLU A 80 43.624 1.886 24.729 1.00 10.30 O ANISOU 488 O GLU A 80 1094 1312 1507 44 153 -132 O ATOM 489 CB GLU A 80 40.254 2.043 24.717 1.00 8.32 C ANISOU 489 CB GLU A 80 1008 1167 987 114 -33 -57 C ATOM 490 CG GLU A 80 40.626 2.823 23.460 1.00 9.07 C ANISOU 490 CG GLU A 80 1080 1387 976 197 48 34 C ATOM 491 CD GLU A 80 39.462 3.013 22.492 1.00 9.34 C ANISOU 491 CD GLU A 80 1004 1226 1318 33 62 41 C ATOM 492 OE1 GLU A 80 38.316 2.592 22.780 1.00 10.54 O ANISOU 492 OE1 GLU A 80 1129 1508 1365 -66 -28 240 O ATOM 493 OE2 GLU A 80 39.675 3.604 21.410 1.00 10.52 O ANISOU 493 OE2 GLU A 80 1222 1471 1304 -84 67 277 O ATOM 0 H GLU A 80 42.414 3.470 25.901 1.00 8.80 H new ATOM 0 HA GLU A 80 41.137 1.141 26.322 1.00 7.72 H new ATOM 0 HB2 GLU A 80 39.869 1.192 24.456 1.00 8.32 H new ATOM 0 HB3 GLU A 80 39.566 2.530 25.196 1.00 8.32 H new ATOM 0 HG2 GLU A 80 40.968 3.693 23.718 1.00 9.07 H new ATOM 0 HG3 GLU A 80 41.345 2.360 23.002 1.00 9.07 H new ATOM 494 N TRP A 81 42.451 -0.003 24.425 1.00 8.26 N ANISOU 494 N TRP A 81 1083 1022 1032 -1 91 -37 N ATOM 495 CA TRP A 81 43.448 -0.593 23.546 1.00 7.77 C ANISOU 495 CA TRP A 81 1054 1142 755 -93 -28 -52 C ATOM 496 C TRP A 81 43.152 -0.165 22.102 1.00 8.72 C ANISOU 496 C TRP A 81 1377 1143 790 -59 136 -69 C ATOM 497 O TRP A 81 42.001 -0.162 21.671 1.00 9.20 O ANISOU 497 O TRP A 81 1223 1266 1007 -16 -101 24 O ATOM 498 CB TRP A 81 43.442 -2.097 23.660 1.00 9.18 C ANISOU 498 CB TRP A 81 1416 1147 924 -76 134 -44 C ATOM 499 CG TRP A 81 43.934 -2.575 24.980 1.00 8.87 C ANISOU 499 CG TRP A 81 930 1291 1148 -137 -29 103 C ATOM 500 CD1 TRP A 81 43.323 -2.435 26.191 1.00 11.01 C ANISOU 500 CD1 TRP A 81 1364 1328 1488 254 86 110 C ATOM 501 CD2 TRP A 81 45.185 -3.238 25.245 1.00 9.07 C ANISOU 501 CD2 TRP A 81 925 1223 1297 -196 31 127 C ATOM 502 NE1 TRP A 81 44.075 -3.006 27.177 1.00 11.18 N ANISOU 502 NE1 TRP A 81 1534 1421 1292 66 114 242 N ATOM 503 CE2 TRP A 81 45.227 -3.495 26.632 1.00 10.11 C ANISOU 503 CE2 TRP A 81 1253 1196 1393 -64 -88 230 C ATOM 504 CE3 TRP A 81 46.256 -3.657 24.445 1.00 10.69 C ANISOU 504 CE3 TRP A 81 1231 1396 1433 146 106 35 C ATOM 505 CZ2 TRP A 81 46.305 -4.145 27.242 1.00 12.79 C ANISOU 505 CZ2 TRP A 81 1678 1466 1716 31 -334 297 C ATOM 506 CZ3 TRP A 81 47.334 -4.304 25.058 1.00 13.73 C ANISOU 506 CZ3 TRP A 81 1485 1756 1976 131 -16 91 C ATOM 507 CH2 TRP A 81 47.342 -4.538 26.440 1.00 12.93 C ANISOU 507 CH2 TRP A 81 1450 1407 2055 216 -277 285 C ATOM 0 H TRP A 81 41.778 -0.510 24.597 1.00 8.26 H new ATOM 0 HA TRP A 81 44.329 -0.281 23.806 1.00 7.77 H new ATOM 0 HB2 TRP A 81 42.540 -2.425 23.517 1.00 9.18 H new ATOM 0 HB3 TRP A 81 43.995 -2.473 22.957 1.00 9.18 H new ATOM 0 HD1 TRP A 81 42.507 -2.010 26.326 1.00 11.01 H new ATOM 0 HE1 TRP A 81 43.858 -3.050 28.008 1.00 11.18 H new ATOM 0 HE3 TRP A 81 46.250 -3.508 23.527 1.00 10.69 H new ATOM 0 HZ2 TRP A 81 46.317 -4.304 28.158 1.00 12.79 H new ATOM 0 HZ3 TRP A 81 48.055 -4.583 24.542 1.00 13.73 H new ATOM 0 HH2 TRP A 81 48.071 -4.972 26.822 1.00 12.93 H new ATOM 508 N GLY A 82 44.193 0.223 21.387 1.00 8.63 N ANISOU 508 N GLY A 82 1210 1173 895 -82 -17 178 N ATOM 509 CA GLY A 82 44.059 0.625 20.002 1.00 8.98 C ANISOU 509 CA GLY A 82 1266 1215 930 -53 235 19 C ATOM 510 C GLY A 82 43.547 -0.496 19.121 1.00 8.64 C ANISOU 510 C GLY A 82 1303 1116 863 6 77 79 C ATOM 511 O GLY A 82 43.569 -1.672 19.493 1.00 9.18 O ANISOU 511 O GLY A 82 1319 1160 1006 -1 48 51 O ATOM 0 H GLY A 82 44.997 0.261 21.691 1.00 8.63 H new ATOM 0 HA2 GLY A 82 43.453 1.380 19.944 1.00 8.98 H new ATOM 0 HA3 GLY A 82 44.920 0.926 19.671 1.00 8.98 H new ATOM 512 N GLY A 83 43.083 -0.117 17.945 1.00 8.86 N ANISOU 512 N GLY A 83 1362 1007 996 121 40 120 N ATOM 513 CA GLY A 83 42.451 -1.039 17.040 1.00 10.18 C ANISOU 513 CA GLY A 83 1540 1026 1301 8 7 7 C ATOM 514 C GLY A 83 43.360 -1.953 16.253 1.00 11.11 C ANISOU 514 C GLY A 83 1763 1282 1175 89 40 187 C ATOM 515 O GLY A 83 42.849 -2.830 15.579 1.00 13.03 O ANISOU 515 O GLY A 83 2102 1531 1318 -159 -49 -239 O ATOM 0 H GLY A 83 43.128 0.690 17.651 1.00 8.86 H new ATOM 0 HA2 GLY A 83 41.837 -1.590 17.550 1.00 10.18 H new ATOM 0 HA3 GLY A 83 41.918 -0.528 16.411 1.00 10.18 H new ATOM 516 N SER A 84 44.678 -1.774 16.350 1.00 11.03 N ANISOU 516 N SER A 84 1796 1532 863 160 175 -252 N ATOM 517 CA SER A 84 45.638 -2.554 15.573 1.00 12.32 C ANISOU 517 CA SER A 84 1890 1623 1168 114 182 -167 C ATOM 518 C SER A 84 46.468 -3.509 16.429 1.00 11.47 C ANISOU 518 C SER A 84 1807 1583 966 273 316 -94 C ATOM 519 O SER A 84 46.647 -3.315 17.615 1.00 13.30 O ANISOU 519 O SER A 84 2225 1803 1024 419 99 -36 O ATOM 520 CB SER A 84 46.568 -1.618 14.811 1.00 13.54 C ANISOU 520 CB SER A 84 1951 1905 1289 186 264 222 C ATOM 521 OG SER A 84 45.874 -0.986 13.744 1.00 16.91 O ANISOU 521 OG SER A 84 2863 2366 1195 534 305 191 O ATOM 0 H SER A 84 45.040 -1.194 16.871 1.00 11.03 H new ATOM 0 HA SER A 84 45.122 -3.098 14.957 1.00 12.32 H new ATOM 0 HB2 SER A 84 46.925 -0.947 15.414 1.00 13.54 H new ATOM 0 HB3 SER A 84 47.323 -2.117 14.462 1.00 13.54 H new ATOM 0 HG SER A 84 45.242 -0.527 14.053 1.00 16.91 H new ATOM 522 N THR A 85 46.962 -4.561 15.782 1.00 13.49 N ANISOU 522 N THR A 85 2087 1584 1452 376 132 -111 N ATOM 523 CA THR A 85 47.993 -5.427 16.326 1.00 13.65 C ANISOU 523 CA THR A 85 1898 1789 1498 172 249 91 C ATOM 524 C THR A 85 49.344 -4.957 15.772 1.00 14.59 C ANISOU 524 C THR A 85 2203 1888 1448 125 369 174 C ATOM 525 O THR A 85 49.397 -4.093 14.880 1.00 16.78 O ANISOU 525 O THR A 85 2466 1927 1983 133 545 519 O ATOM 526 CB THR A 85 47.707 -6.906 15.961 1.00 14.64 C ANISOU 526 CB THR A 85 1979 1844 1738 -45 84 133 C ATOM 527 OG1 THR A 85 47.527 -7.002 14.557 1.00 20.08 O ANISOU 527 OG1 THR A 85 3833 2256 1538 19 724 -274 O ATOM 528 CG2 THR A 85 46.426 -7.401 16.602 1.00 15.36 C ANISOU 528 CG2 THR A 85 1519 2304 2012 -216 -183 32 C ATOM 0 H THR A 85 46.699 -4.793 14.997 1.00 13.49 H new ATOM 0 HA THR A 85 48.007 -5.376 17.295 1.00 13.65 H new ATOM 0 HB THR A 85 48.455 -7.438 16.275 1.00 14.64 H new ATOM 0 HG1 THR A 85 47.373 -7.801 14.348 1.00 20.08 H new ATOM 0 HG21 THR A 85 46.277 -8.327 16.354 1.00 15.36 H new ATOM 0 HG22 THR A 85 46.499 -7.333 17.567 1.00 15.36 H new ATOM 0 HG23 THR A 85 45.681 -6.861 16.296 1.00 15.36 H new ATOM 529 N SER A 86 50.420 -5.508 16.323 1.00 15.28 N ANISOU 529 N SER A 86 1958 2037 1809 43 344 174 N ATOM 530 CA SER A 86 51.787 -5.174 15.915 1.00 19.99 C ANISOU 530 CA SER A 86 2331 2707 2554 -48 244 143 C ATOM 531 C SER A 86 52.190 -5.994 14.694 1.00 25.77 C ANISOU 531 C SER A 86 3209 3362 3220 188 242 -162 C ATOM 532 O SER A 86 51.569 -7.026 14.380 1.00 29.59 O ANISOU 532 O SER A 86 3560 3865 3817 -13 254 -52 O ATOM 533 CB SER A 86 52.752 -5.455 17.057 1.00 23.41 C ANISOU 533 CB SER A 86 2808 3258 2827 -44 145 27 C ATOM 534 OG SER A 86 52.337 -4.799 18.233 1.00 21.65 O ANISOU 534 OG SER A 86 2466 3093 2667 -106 74 -49 O ATOM 0 H SER A 86 50.380 -6.093 16.952 1.00 15.28 H new ATOM 0 HA SER A 86 51.821 -4.231 15.688 1.00 19.99 H new ATOM 0 HB2 SER A 86 52.803 -6.411 17.215 1.00 23.41 H new ATOM 0 HB3 SER A 86 53.643 -5.159 16.814 1.00 23.41 H new ATOM 0 HG SER A 86 52.879 -4.965 18.853 1.00 21.65 H new TER 535 SER A 86 HETATM 536 C1 GOL A 101 33.292 -0.934 30.282 1.00 32.00 C ANISOU 536 C1 GOL A 101 4023 4109 4024 -129 235 -10 C HETATM 537 O1 GOL A 101 32.187 -0.580 31.097 1.00 33.06 O ANISOU 537 O1 GOL A 101 3962 3819 4779 372 258 26 O HETATM 538 C2 GOL A 101 33.881 0.364 29.778 1.00 31.56 C ANISOU 538 C2 GOL A 101 3989 4163 3837 -112 162 24 C HETATM 539 O2 GOL A 101 34.203 1.108 30.919 1.00 32.29 O ANISOU 539 O2 GOL A 101 4508 3918 3842 -284 507 -56 O HETATM 540 C3 GOL A 101 35.116 0.291 28.881 1.00 26.65 C ANISOU 540 C3 GOL A 101 3582 3081 3460 -95 -31 -86 C HETATM 541 O3 GOL A 101 35.826 1.525 28.883 1.00 19.48 O ANISOU 541 O3 GOL A 101 2497 2771 2132 239 95 -212 O HETATM 0 HO3 GOL A 101 35.942 1.781 29.675 1.00 19.48 H new HETATM 0 HO2 GOL A 101 33.804 1.847 30.894 1.00 32.29 H new HETATM 0 HO1 GOL A 101 32.330 0.166 31.455 1.00 33.06 H new HETATM 0 H32 GOL A 101 35.699 -0.421 29.186 1.00 26.65 H new HETATM 0 H31 GOL A 101 34.849 0.070 27.975 1.00 26.65 H new HETATM 0 H2 GOL A 101 33.209 0.752 29.196 1.00 31.56 H new HETATM 0 H12 GOL A 101 33.948 -1.438 30.788 1.00 32.00 H new HETATM 0 H11 GOL A 101 33.011 -1.496 29.543 1.00 32.00 H new HETATM 542 O HOH A 201 38.628 3.439 16.980 1.00 16.41 O ANISOU 542 O HOH A 201 2212 1527 2496 -215 52 -114 O HETATM 543 O HOH A 202 36.935 1.523 24.915 1.00 9.35 O ANISOU 543 O HOH A 202 1132 1235 1185 -113 6 -120 O HETATM 544 O HOH A 203 44.208 8.131 21.047 1.00 12.03 O ANISOU 544 O HOH A 203 1573 1687 1310 -325 127 72 O HETATM 545 O HOH A 204 38.128 1.294 27.428 1.00 11.27 O ANISOU 545 O HOH A 204 1575 1367 1339 35 -101 83 O HETATM 546 O HOH A 205 43.576 5.729 13.991 1.00 21.44 O ANISOU 546 O HOH A 205 3306 1904 2936 -11 1411 163 O HETATM 547 O HOH A 206 14.812 7.614 24.061 1.00 19.44 O ANISOU 547 O HOH A 206 1395 2900 3089 37 -151 698 O HETATM 548 O HOH A 207 28.759 9.365 31.716 1.00 18.36 O ANISOU 548 O HOH A 207 2370 2758 1847 -45 -46 211 O HETATM 549 O HOH A 208 35.785 11.000 31.781 1.00 15.26 O ANISOU 549 O HOH A 208 2389 2606 803 416 214 -180 O HETATM 550 O HOH A 209 50.278 -0.265 25.885 1.00 21.53 O ANISOU 550 O HOH A 209 1884 3126 3170 843 -474 -174 O HETATM 551 O HOH A 210 17.377 10.278 23.660 1.00 17.05 O ANISOU 551 O HOH A 210 1655 2177 2646 53 -99 38 O HETATM 552 O HOH A 211 39.817 1.041 17.255 1.00 22.05 O ANISOU 552 O HOH A 211 3030 2911 2436 842 80 273 O HETATM 553 O HOH A 212 40.639 1.446 19.857 1.00 19.21 O ANISOU 553 O HOH A 212 2654 2286 2358 394 -165 199 O HETATM 554 O HOH A 213 37.186 3.633 39.144 1.00 21.88 O ANISOU 554 O HOH A 213 2844 2285 3185 829 -329 -325 O HETATM 555 O HOH A 214 27.819 -0.248 37.495 1.00 21.82 O ANISOU 555 O HOH A 214 2790 3246 2253 -227 -287 72 O HETATM 556 O HOH A 215 35.683 1.242 37.940 1.00 22.36 O ANISOU 556 O HOH A 215 3331 1967 3196 557 855 451 O HETATM 557 O HOH A 216 30.482 1.612 30.699 1.00 26.29 O ANISOU 557 O HOH A 216 3775 3496 2717 100 -144 -301 O HETATM 558 O HOH A 217 24.446 7.357 31.566 1.00 18.48 O ANISOU 558 O HOH A 217 2195 2499 2324 -252 399 396 O HETATM 559 O HOH A 218 46.842 7.763 20.298 1.00 15.82 O ANISOU 559 O HOH A 218 1751 2393 1865 -344 -124 317 O HETATM 560 O HOH A 219 39.526 10.780 16.134 1.00 22.07 O ANISOU 560 O HOH A 219 3589 2271 2523 -404 396 439 O HETATM 561 O HOH A 220 17.205 10.063 20.262 1.00 21.65 O ANISOU 561 O HOH A 220 2079 2874 3272 -478 -319 292 O HETATM 562 O HOH A 221 30.105 8.259 33.673 1.00 25.36 O ANISOU 562 O HOH A 221 3600 2553 3482 -117 -1309 -45 O HETATM 563 O HOH A 222 37.986 3.841 35.936 1.00 19.93 O ANISOU 563 O HOH A 222 1750 3087 2733 376 -187 -281 O HETATM 564 O HOH A 223 20.472 11.319 18.416 1.00 30.90 O ANISOU 564 O HOH A 223 4069 3767 3905 209 -642 -170 O HETATM 565 O HOH A 224 41.019 11.135 24.167 1.00 24.02 O ANISOU 565 O HOH A 224 1818 2657 4649 368 225 159 O HETATM 566 O HOH A 225 44.131 10.766 20.176 1.00 24.25 O ANISOU 566 O HOH A 225 3016 2874 3322 -301 -1009 523 O HETATM 567 O HOH A 226 33.094 24.276 23.001 1.00 24.03 O ANISOU 567 O HOH A 226 1611 3204 4312 -142 503 202 O HETATM 568 O HOH A 227 42.509 9.470 29.191 1.00 25.41 O ANISOU 568 O HOH A 227 3158 3309 3186 21 138 -336 O HETATM 569 O HOH A 228 14.052 6.837 19.689 1.00 24.18 O ANISOU 569 O HOH A 228 2602 2334 4251 71 -878 -622 O HETATM 570 O HOH A 229 27.347 19.236 22.032 1.00 19.91 O ANISOU 570 O HOH A 229 2217 2781 2564 212 -105 -352 O HETATM 571 O HOH A 230 36.451 10.128 15.363 1.00 20.65 O ANISOU 571 O HOH A 230 2873 2741 2230 -15 139 460 O HETATM 572 O HOH A 231 36.187 -6.401 32.988 1.00 25.74 O ANISOU 572 O HOH A 231 4871 2304 2604 -475 25 546 O HETATM 573 O HOH A 232 50.019 2.786 23.083 1.00 19.93 O ANISOU 573 O HOH A 232 2320 2511 2741 -277 167 -315 O HETATM 574 O HOH A 233 27.314 20.974 18.126 1.00 29.05 O ANISOU 574 O HOH A 233 3928 3414 3694 561 334 -461 O HETATM 575 O HOH A 234 26.540 1.832 38.481 1.00 28.83 O ANISOU 575 O HOH A 234 3552 3068 4332 -383 -514 -369 O HETATM 576 O HOH A 235 27.024 11.375 15.311 1.00 38.27 O ANISOU 576 O HOH A 235 5187 5669 3685 324 -349 778 O HETATM 577 O HOH A 236 22.355 9.183 31.959 1.00 27.97 O ANISOU 577 O HOH A 236 3541 3774 3311 232 137 115 O HETATM 578 O HOH A 237 25.828 19.416 19.939 1.00 26.88 O ANISOU 578 O HOH A 237 3049 3950 3213 193 -46 -420 O HETATM 579 O HOH A 238 22.900 1.208 27.870 1.00 36.57 O ANISOU 579 O HOH A 238 5465 3789 4638 -72 54 2 O HETATM 580 O HOH A 239 46.538 9.291 18.065 1.00 33.22 O ANISOU 580 O HOH A 239 3417 4215 4990 -204 -43 427 O HETATM 581 O HOH A 240 46.475 12.068 18.835 1.00 32.10 O ANISOU 581 O HOH A 240 3739 4483 3974 -326 -771 555 O HETATM 582 O HOH A 241 39.250 8.499 32.886 1.00 26.16 O ANISOU 582 O HOH A 241 4451 3555 1934 443 -351 223 O HETATM 583 O HOH A 242 50.030 3.399 18.460 1.00 25.93 O ANISOU 583 O HOH A 242 2561 3269 4022 -811 334 493 O HETATM 584 O HOH A 243 42.075 5.890 10.926 1.00 37.00 O ANISOU 584 O HOH A 243 4772 4785 4499 -20 37 22 O HETATM 585 O HOH A 244 16.881 10.026 17.572 1.00 33.55 O ANISOU 585 O HOH A 244 4667 4224 3856 -188 370 -218 O HETATM 586 O HOH A 245 11.617 5.556 20.139 1.00 38.14 O ANISOU 586 O HOH A 245 4773 5045 4670 -7 361 -562 O HETATM 587 O HOH A 246 42.186 11.988 21.970 1.00 22.38 O ANISOU 587 O HOH A 246 3271 1889 3342 -438 -248 -390 O HETATM 588 O HOH A 247 29.496 15.767 29.661 1.00 12.97 O ANISOU 588 O HOH A 247 1491 1931 1503 60 16 -426 O HETATM 589 O HOH A 248 36.725 10.506 34.854 1.00 36.35 O ANISOU 589 O HOH A 248 3647 4544 5618 616 -297 -177 O HETATM 590 O HOH A 249 38.572 8.672 35.582 1.00 34.24 O ANISOU 590 O HOH A 249 4248 4624 4137 422 -267 -2 O HETATM 591 O HOH A 250 36.699 9.464 37.336 1.00 39.27 O ANISOU 591 O HOH A 250 4249 5422 5248 52 -21 29 O HETATM 592 O HOH A 251 44.254 8.225 17.280 1.00 30.07 O ANISOU 592 O HOH A 251 3708 3677 4040 -911 112 492 O HETATM 593 O HOH A 252 50.607 2.486 15.674 1.00 41.21 O ANISOU 593 O HOH A 252 4792 5635 5229 0 53 -171 O HETATM 594 O HOH A 253 46.165 -2.595 20.291 1.00 11.06 O ANISOU 594 O HOH A 253 1574 1410 1218 133 -38 -197 O HETATM 595 O HOH A 254 13.877 13.803 29.430 1.00 30.73 O ANISOU 595 O HOH A 254 3018 3590 5067 141 111 -724 O HETATM 596 O BHOH A 255 31.810 3.114 32.367 0.50 17.51 O ANISOU 596 O BHOH A 255 2807 2034 1810 -86 -24 274 O HETATM 597 O BHOH A 256 31.653 5.642 33.698 0.50 16.99 O ANISOU 597 O BHOH A 256 1997 2779 1677 148 -160 67 O HETATM 598 O HOH A 257 31.225 14.609 36.507 1.00 25.01 O ANISOU 598 O HOH A 257 3995 3211 2297 1320 607 -20 O HETATM 599 O HOH A 258 33.922 15.569 17.006 1.00 35.82 O ANISOU 599 O HOH A 258 4629 3927 5053 163 38 -194 O HETATM 600 O HOH A 259 18.640 8.848 30.741 1.00 34.77 O ANISOU 600 O HOH A 259 4402 4662 4144 -242 199 215 O HETATM 601 O HOH A 260 20.076 12.539 31.793 1.00 33.60 O ANISOU 601 O HOH A 260 4043 4448 4272 671 141 -496 O HETATM 602 O HOH A 261 22.187 14.005 32.818 1.00 37.25 O ANISOU 602 O HOH A 261 4438 5222 4492 143 215 -62 O HETATM 603 O HOH A 262 27.661 8.642 34.851 1.00 47.55 O ANISOU 603 O HOH A 262 6492 5844 5729 -193 136 -39 O HETATM 604 O HOH A 263 24.710 6.753 34.107 1.00 42.43 O ANISOU 604 O HOH A 263 5258 5536 5327 535 156 0 O HETATM 605 O HOH A 264 18.159 1.811 22.908 1.00 39.35 O ANISOU 605 O HOH A 264 4824 4890 5235 -48 116 -303 O HETATM 606 O HOH A 265 20.875 6.470 15.420 1.00 43.78 O ANISOU 606 O HOH A 265 5783 5717 5133 93 -488 79 O HETATM 607 O HOH A 266 32.302 14.275 39.869 1.00 35.09 O ANISOU 607 O HOH A 266 5330 3763 4239 617 447 51 O HETATM 608 O HOH A 267 31.914 17.354 34.651 1.00 41.95 O ANISOU 608 O HOH A 267 5408 5007 5525 306 313 -50 O CONECT 129 131 CONECT 131 129 132 133 CONECT 132 131 134 136 CONECT 133 131 134 137 CONECT 134 132 133 135 144 CONECT 135 134 CONECT 136 132 138 CONECT 137 133 139 CONECT 138 136 140 CONECT 139 137 141 CONECT 140 138 142 CONECT 141 139 143 CONECT 142 140 CONECT 143 141 CONECT 144 134 CONECT 536 537 538 CONECT 537 536 CONECT 538 536 539 540 CONECT 539 538 CONECT 540 538 541 CONECT 541 540 END