HEADER TRANSCRIPTION REGULATOR 31-MAR-09 3GW2 TITLE CRYSTAL STRUCTURE OF POSSIBLE TRANSCRIPTIONAL REGULATORY TITLE 2 PROTEIN (FRAGMENT 1-100) FROM MYCOBACTERIUM BOVIS. TITLE 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET MBR242E. COMPND MOL_ID: 1; COMPND 2 MOLECULE: POSSIBLE TRANSCRIPTIONAL REGULATORY ARSR-FAMILY COMPND 3 PROTEIN; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: UNP RESIDUES 1-100; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM BOVIS AF2122/97; SOURCE 3 ORGANISM_TAXID: 233413; SOURCE 4 STRAIN: AF2122/97; SOURCE 5 ATCC: BAA-935; SOURCE 6 GENE: MB0332; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21-23C KEYWDS CRYSTAL STRUCTURE, STRUCTURAL GENOMICS, PSI-2, PROTEIN KEYWDS 2 STRUCTURE INITIATIVE, MBR242E, Q7U294, NORTHEAST STRUCTURAL KEYWDS 3 GENOMICS CONSORTIUM, NESG, DNA-BINDING, TRANSCRIPTION, KEYWDS 4 TRANSCRIPTION REGULATION, TRANSFERASE, TRANSCRIPTION KEYWDS 5 REGULATOR EXPDTA X-RAY DIFFRACTION AUTHOR A.P.KUZIN,M.SU,J.SEETHARAMAN,M.MAO,R.XIAO,C.CICCOSANTI, AUTHOR 2 D.WANG,J.K.EVERETT,R.NAIR,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 4 (NESG) REVDAT 1 21-APR-09 3GW2 0 JRNL AUTH A.P.KUZIN,M.SU,J.SEETHARAMAN,M.MAO,R.XIAO, JRNL AUTH 2 C.CICCOSANTI,D.WANG,J.K.EVERETT,R.NAIR,T.B.ACTON, JRNL AUTH 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT JRNL TITL NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET JRNL TITL 2 MBR242E JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0019 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.72 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 3 NUMBER OF REFLECTIONS : 9076 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) : 0.239 REMARK 3 R VALUE (WORKING SET) : 0.238 REMARK 3 FREE R VALUE : 0.252 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.900 REMARK 3 FREE R VALUE TEST SET COUNT : 442 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) : 2.10 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.15 REMARK 3 REFLECTION IN BIN (WORKING SET) : 579 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.00 REMARK 3 BIN R VALUE (WORKING SET) : 0.2340 REMARK 3 BIN FREE R VALUE SET COUNT : 37 REMARK 3 BIN FREE R VALUE : 0.2750 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 705 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 19 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 36.78 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.10000 REMARK 3 B22 (A**2) : -0.10000 REMARK 3 B33 (A**2) : 0.15000 REMARK 3 B12 (A**2) : -0.05000 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): 0.179 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.155 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.126 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.635 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.924 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.916 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 699 ; 0.010 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 941 ; 1.113 ; 1.976 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 92 ; 5.626 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 32 ;41.597 ;22.812 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 126 ;19.361 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 10 ;16.579 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 114 ; 0.060 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 517 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 306 ; 0.197 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 486 ; 0.296 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 31 ; 0.136 ; 0.200 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): 33 ; 0.207 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 1 ; 0.036 ; 0.200 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): 471 ; 0.877 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 715 ; 1.214 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 252 ; 1.926 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 226 ; 3.018 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL 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 : 1 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : -1 -1 REMARK 3 ORIGIN FOR THE GROUP (A): 29.2267 29.8025 28.5716 REMARK 3 T TENSOR REMARK 3 T11: -0.0861 T22: -0.0334 REMARK 3 T33: -0.1467 T12: 0.1409 REMARK 3 T13: -0.0158 T23: -0.0807 REMARK 3 L TENSOR REMARK 3 L11: 7.7357 L22: 5.6000 REMARK 3 L33: 4.1661 L12: -5.1294 REMARK 3 L13: 2.1532 L23: -1.6293 REMARK 3 S TENSOR REMARK 3 S11: 0.5727 S12: 0.6913 S13: -0.3335 REMARK 3 S21: -0.4335 S22: -0.5975 S23: 0.3723 REMARK 3 S31: -0.0746 S32: -0.1417 S33: 0.0248 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 : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE FRIEDEL PAIRS WERE USED IN REMARK 3 PHASING REMARK 4 REMARK 4 3GW2 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-APR-09. REMARK 100 THE RCSB ID CODE IS RCSB052378. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-MAR-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.2 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS REMARK 200 BEAMLINE : X4A REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97900, 0.97928, 0.96785 REMARK 200 MONOCHROMATOR : SI(111) CHANNEL REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16969 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 27.600 REMARK 200 R MERGE (I) : 0.06200 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 62.8000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.18 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 27.70 REMARK 200 R MERGE FOR SHELL (I) : 0.34500 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 12.600 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: MAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: BNP REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 61.04 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.16 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN SOLUTION: 100MM NACL, 5MM REMARK 280 DTT, 0.02% NAN3, 10MM TRIS-HCL PH 7.5. RESERVOIR SOLUTION: 22% REMARK 280 PEG 4000, 0.1M BIS-TRIS PH 7.2, 0.1M NH4H2PO4, 20% GLYCEROL, REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 64 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 REMARK 290 4555 -X,-Y,Z REMARK 290 5555 Y,-X+Y,Z+1/3 REMARK 290 6555 X-Y,X,Z+2/3 REMARK 290 7555 Y,X,-Z+1/3 REMARK 290 8555 X-Y,-Y,-Z REMARK 290 9555 -X,-X+Y,-Z+2/3 REMARK 290 10555 -Y,-X,-Z+1/3 REMARK 290 11555 -X+Y,Y,-Z REMARK 290 12555 X,X-Y,-Z+2/3 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 20.81000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 41.62000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 20.81000 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 41.62000 REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 20.81000 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 41.62000 REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 20.81000 REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 41.62000 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2700 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 9470 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.6 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 45.54500 REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 78.88625 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 MSE A 1 REMARK 465 ALA A 2 REMARK 465 GLY A 3 REMARK 465 GLN A 4 REMARK 465 SER A 5 REMARK 465 ASP A 6 REMARK 465 HIS A 100 REMARK 465 LEU A 101 REMARK 465 GLU A 102 REMARK 465 HIS A 103 REMARK 465 HIS A 104 REMARK 465 HIS A 105 REMARK 465 HIS A 106 REMARK 465 HIS A 107 REMARK 465 HIS A 108 REMARK 480 REMARK 480 ZERO OCCUPANCY ATOM REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 480 M RES C SSEQI ATOMS REMARK 480 ARG A 80 CA CB CG CD NE CZ NH1 REMARK 480 ARG A 80 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 ALA A 10 38.75 -92.41 REMARK 500 ALA A 23 34.30 -82.07 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: MBR242E RELATED DB: TARGETDB DBREF 3GW2 A 1 100 UNP Q7U294 Q7U294_MYCBO 1 100 SEQADV 3GW2 LEU A 101 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 GLU A 102 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 103 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 104 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 105 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 106 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 107 UNP Q7U294 EXPRESSION TAG SEQADV 3GW2 HIS A 108 UNP Q7U294 EXPRESSION TAG SEQRES 1 A 108 MSE ALA GLY GLN SER ASP ARG LYS ALA ALA LEU LEU ASP SEQRES 2 A 108 GLN VAL ALA ARG VAL GLY LYS ALA LEU ALA ASN GLY ARG SEQRES 3 A 108 ARG LEU GLN ILE LEU ASP LEU LEU ALA GLN GLY GLU ARG SEQRES 4 A 108 ALA VAL GLU ALA ILE ALA THR ALA THR GLY MSE ASN LEU SEQRES 5 A 108 THR THR ALA SER ALA ASN LEU GLN ALA LEU LYS SER GLY SEQRES 6 A 108 GLY LEU VAL GLU ALA ARG ARG GLU GLY THR ARG GLN TYR SEQRES 7 A 108 TYR ARG ILE ALA GLY GLU ASP VAL ALA ARG LEU PHE ALA SEQRES 8 A 108 LEU VAL GLN VAL VAL ALA ASP GLU HIS LEU GLU HIS HIS SEQRES 9 A 108 HIS HIS HIS HIS MODRES 3GW2 MSE A 50 MET SELENOMETHIONINE HET MSE A 50 8 HETNAM MSE SELENOMETHIONINE FORMUL 1 MSE C5 H11 N O2 SE FORMUL 2 HOH *19(H2 O) HELIX 1 1 ALA A 10 ALA A 23 1 14 HELIX 2 2 ARG A 26 ALA A 35 1 10 HELIX 3 3 VAL A 41 GLY A 49 1 9 HELIX 4 4 ASN A 51 GLY A 65 1 15 HELIX 5 5 GLY A 83 GLU A 99 1 17 SHEET 1 A 3 ARG A 39 ALA A 40 0 SHEET 2 A 3 ARG A 76 ILE A 81 -1 O TYR A 79 N ARG A 39 SHEET 3 A 3 VAL A 68 GLU A 73 -1 N ARG A 71 O TYR A 78 LINK C GLY A 49 N MSE A 50 1555 1555 1.34 LINK C MSE A 50 N ASN A 51 1555 1555 1.33 CISPEP 1 ALA A 9 ALA A 10 0 3.08 CISPEP 2 ALA A 35 GLN A 36 0 -6.66 CRYST1 91.090 91.090 62.430 90.00 90.00 120.00 P 64 2 2 12 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 0.010978 0.006338 0.000000 0.00000 SCALE2 0.000000 0.012676 0.000000 0.00000 SCALE3 0.000000 0.000000 0.016018 0.00000 REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3GW2.PDB, MODEL/S 1 3GW2.PDB REMARK PdbStat -- SEQRES 1 A 112 ARG LYS ALA ALA LEU LEU ASP GLN VAL ALA ARG VAL GLY SEQRES 2 A 112 LYS ALA LEU ALA ASN GLY ARG ARG LEU GLN ILE LEU ASP SEQRES 3 A 112 LEU LEU ALA GLN GLY GLU ARG ALA VAL GLU ALA ILE ALA SEQRES 4 A 112 THR ALA THR GLY MSE ASN LEU THR THR ALA SER ALA ASN SEQRES 5 A 112 LEU GLN ALA LEU LYS SER GLY GLY LEU VAL GLU ALA ARG SEQRES 6 A 112 ARG GLU GLY THR ARG GLN TYR TYR ARG ILE ALA GLY GLU SEQRES 7 A 112 ASP VAL ALA ARG LEU PHE ALA LEU VAL GLN VAL VAL ALA SEQRES 8 A 112 ASP GLU HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 112 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3GW2.PDB, MODEL/S 1 3GW2.PDB REMARK PdbStat -- SEQRES 1 A 112 ARG LYS ALA ALA LEU LEU ASP GLN VAL ALA ARG VAL GLY SEQRES 2 A 112 LYS ALA LEU ALA ASN GLY ARG ARG LEU GLN ILE LEU ASP SEQRES 3 A 112 LEU LEU ALA GLN GLY GLU ARG ALA VAL GLU ALA ILE ALA SEQRES 4 A 112 THR ALA THR GLY MSE ASN LEU THR THR ALA SER ALA ASN SEQRES 5 A 112 LEU GLN ALA LEU LYS SER GLY GLY LEU VAL GLU ALA ARG SEQRES 6 A 112 ARG GLU GLY THR ARG GLN TYR TYR ARG ILE ALA GLY GLU SEQRES 7 A 112 ASP VAL ALA ARG LEU PHE ALA LEU VAL GLN VAL VAL ALA SEQRES 8 A 112 ASP GLU HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 112 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3GW2.PDB, MODEL/S 1 3GW2.PDB REMARK PdbStat -- SEQRES 1 A 112 ARG LYS ALA ALA LEU LEU ASP GLN VAL ALA ARG VAL GLY SEQRES 2 A 112 LYS ALA LEU ALA ASN GLY ARG ARG LEU GLN ILE LEU ASP SEQRES 3 A 112 LEU LEU ALA GLN GLY GLU ARG ALA VAL GLU ALA ILE ALA SEQRES 4 A 112 THR ALA THR GLY MSE ASN LEU THR THR ALA SER ALA ASN SEQRES 5 A 112 LEU GLN ALA LEU LYS SER GLY GLY LEU VAL GLU ALA ARG SEQRES 6 A 112 ARG GLU GLY THR ARG GLN TYR TYR ARG ILE ALA GLY GLU SEQRES 7 A 112 ASP VAL ALA ARG LEU PHE ALA LEU VAL GLN VAL VAL ALA SEQRES 8 A 112 ASP GLU HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 112 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3GW2.PDB, MODEL/S 1 3GW2.PDB REMARK PdbStat -- SEQRES 1 A 112 ARG LYS ALA ALA LEU LEU ASP GLN VAL ALA ARG VAL GLY SEQRES 2 A 112 LYS ALA LEU ALA ASN GLY ARG ARG LEU GLN ILE LEU ASP SEQRES 3 A 112 LEU LEU ALA GLN GLY GLU ARG ALA VAL GLU ALA ILE ALA SEQRES 4 A 112 THR ALA THR GLY MSE ASN LEU THR THR ALA SER ALA ASN SEQRES 5 A 112 LEU GLN ALA LEU LYS SER GLY GLY LEU VAL GLU ALA ARG SEQRES 6 A 112 ARG GLU GLY THR ARG GLN TYR TYR ARG ILE ALA GLY GLU SEQRES 7 A 112 ASP VAL ALA ARG LEU PHE ALA LEU VAL GLN VAL VAL ALA SEQRES 8 A 112 ASP GLU HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 112 HOH HOH HOH HOH HOH HOH HOH HOH MODEL 1 REMARK CONFORMATION 1 ENERGY 0.0000 REMARK FAMILY or FILE: 3GW2.pdb ATOM 1 N ARG A 7 -28.592 5.053 -4.928 1.00 55.02 N ATOM 2 CA ARG A 7 -27.549 5.576 -3.999 1.00 55.01 C ATOM 3 C ARG A 7 -26.136 5.219 -4.482 1.00 54.88 C ATOM 4 O ARG A 7 -25.963 4.316 -5.307 1.00 55.02 O ATOM 5 CB ARG A 7 -27.794 5.059 -2.571 1.00 55.08 C ATOM 6 CG ARG A 7 -27.234 3.659 -2.282 1.00 55.27 C ATOM 7 CD ARG A 7 -27.693 3.133 -0.930 1.00 55.12 C ATOM 8 NE ARG A 7 -29.085 2.684 -0.967 1.00 55.14 N ATOM 9 CZ ARG A 7 -29.469 1.440 -1.246 1.00 55.09 C ATOM 10 NH1 ARG A 7 -28.567 0.501 -1.513 1.00 55.22 N ATOM 11 NH2 ARG A 7 -30.760 1.132 -1.255 1.00 54.67 N ATOM 12 N LYS A 8 -25.138 5.929 -3.955 1.00 54.58 N ATOM 13 CA LYS A 8 -23.731 5.730 -4.322 1.00 54.03 C ATOM 14 C LYS A 8 -23.041 4.688 -3.448 1.00 53.60 C ATOM 15 O LYS A 8 -22.163 3.968 -3.923 1.00 53.71 O ATOM 16 CB LYS A 8 -22.957 7.047 -4.220 1.00 54.11 C ATOM 17 CG LYS A 8 -23.283 8.090 -5.288 1.00 54.67 C ATOM 18 CD LYS A 8 -23.646 9.454 -4.666 1.00 55.73 C ATOM 19 CE LYS A 8 -22.757 9.805 -3.464 1.00 55.37 C ATOM 20 NZ LYS A 8 -23.099 11.092 -2.804 1.00 54.80 N ATOM 21 N ALA A 9 -23.421 4.632 -2.171 1.00 52.95 N ATOM 22 CA ALA A 9 -22.817 3.705 -1.201 1.00 52.20 C ATOM 23 C ALA A 9 -23.302 2.258 -1.421 1.00 51.58 C ATOM 24 O ALA A 9 -24.333 2.048 -2.075 1.00 51.59 O ATOM 25 CB ALA A 9 -23.112 4.170 0.226 1.00 52.36 C ATOM 26 N ALA A 10 -22.589 1.259 -0.889 1.00 50.50 N ATOM 27 CA ALA A 10 -21.397 1.434 -0.045 1.00 49.47 C ATOM 28 C ALA A 10 -20.089 1.418 -0.845 1.00 48.56 C ATOM 29 O ALA A 10 -19.077 0.869 -0.402 1.00 48.50 O ATOM 30 CB ALA A 10 -21.372 0.379 1.066 1.00 49.45 C ATOM 31 N LEU A 11 -20.127 2.031 -2.026 1.00 47.57 N ATOM 32 CA LEU A 11 -18.942 2.258 -2.841 1.00 46.55 C ATOM 33 C LEU A 11 -18.034 3.273 -2.151 1.00 45.83 C ATOM 34 O LEU A 11 -16.810 3.153 -2.202 1.00 45.72 O ATOM 35 CB LEU A 11 -19.350 2.763 -4.229 1.00 46.51 C ATOM 36 CG LEU A 11 -18.306 2.987 -5.328 1.00 46.47 C ATOM 37 CD1 LEU A 11 -17.727 1.669 -5.801 1.00 46.41 C ATOM 38 CD2 LEU A 11 -18.939 3.732 -6.496 1.00 46.70 C ATOM 39 N LEU A 12 -18.650 4.254 -1.486 1.00 44.95 N ATOM 40 CA LEU A 12 -17.916 5.337 -0.827 1.00 43.91 C ATOM 41 C LEU A 12 -17.193 4.900 0.444 1.00 43.61 C ATOM 42 O LEU A 12 -16.107 5.399 0.754 1.00 43.58 O ATOM 43 CB LEU A 12 -18.827 6.546 -0.571 1.00 43.67 C ATOM 44 CG LEU A 12 -19.387 7.232 -1.820 1.00 42.72 C ATOM 45 CD1 LEU A 12 -20.104 8.523 -1.446 1.00 42.03 C ATOM 46 CD2 LEU A 12 -18.300 7.497 -2.869 1.00 41.25 C ATOM 47 N ASP A 13 -17.776 3.949 1.165 1.00 43.35 N ATOM 48 CA ASP A 13 -17.091 3.344 2.310 1.00 42.88 C ATOM 49 C ASP A 13 -15.852 2.556 1.897 1.00 42.44 C ATOM 50 O ASP A 13 -14.872 2.508 2.649 1.00 42.78 O ATOM 51 CB ASP A 13 -18.050 2.475 3.123 1.00 43.15 C ATOM 52 CG ASP A 13 -19.042 3.302 3.917 1.00 44.02 C ATOM 53 OD1 ASP A 13 -18.596 4.216 4.644 1.00 44.66 O ATOM 54 OD2 ASP A 13 -20.266 3.045 3.818 1.00 45.57 O ATOM 55 N GLN A 14 -15.881 1.952 0.706 1.00 41.48 N ATOM 56 CA GLN A 14 -14.686 1.276 0.178 1.00 40.40 C ATOM 57 C GLN A 14 -13.663 2.265 -0.391 1.00 39.34 C ATOM 58 O GLN A 14 -12.461 2.030 -0.289 1.00 39.17 O ATOM 59 CB GLN A 14 -15.044 0.189 -0.852 1.00 40.81 C ATOM 60 CG GLN A 14 -13.821 -0.548 -1.505 1.00 41.39 C ATOM 61 CD GLN A 14 -12.960 -1.368 -0.542 1.00 41.79 C ATOM 62 OE1 GLN A 14 -13.373 -1.707 0.561 1.00 42.98 O ATOM 63 NE2 GLN A 14 -11.753 -1.694 -0.974 1.00 42.64 N ATOM 64 N VAL A 15 -14.131 3.365 -0.983 1.00 38.04 N ATOM 65 CA VAL A 15 -13.218 4.423 -1.411 1.00 36.65 C ATOM 66 C VAL A 15 -12.519 4.952 -0.171 1.00 36.05 C ATOM 67 O VAL A 15 -11.323 5.236 -0.205 1.00 35.23 O ATOM 68 CB VAL A 15 -13.933 5.589 -2.160 1.00 37.06 C ATOM 69 CG1 VAL A 15 -12.982 6.766 -2.353 1.00 36.51 C ATOM 70 CG2 VAL A 15 -14.480 5.138 -3.508 1.00 36.13 C ATOM 71 N ALA A 16 -13.276 5.072 0.925 1.00 35.89 N ATOM 72 CA ALA A 16 -12.718 5.458 2.224 1.00 36.00 C ATOM 73 C ALA A 16 -11.608 4.484 2.650 1.00 36.31 C ATOM 74 O ALA A 16 -10.551 4.914 3.140 1.00 36.35 O ATOM 75 CB ALA A 16 -13.817 5.548 3.285 1.00 36.07 C ATOM 76 N ARG A 17 -11.832 3.186 2.427 1.00 36.30 N ATOM 77 CA ARG A 17 -10.801 2.165 2.700 1.00 36.81 C ATOM 78 C ARG A 17 -9.592 2.331 1.779 1.00 36.05 C ATOM 79 O ARG A 17 -8.460 2.182 2.217 1.00 35.82 O ATOM 80 CB ARG A 17 -11.381 0.745 2.622 1.00 36.68 C ATOM 81 CG ARG A 17 -12.448 0.475 3.686 1.00 38.16 C ATOM 82 CD ARG A 17 -12.972 -0.967 3.677 1.00 38.87 C ATOM 83 NE ARG A 17 -14.319 -1.044 4.252 1.00 41.60 N ATOM 84 CZ ARG A 17 -15.433 -1.224 3.545 1.00 43.63 C ATOM 85 NH1 ARG A 17 -15.368 -1.366 2.225 1.00 44.63 N ATOM 86 NH2 ARG A 17 -16.620 -1.272 4.153 1.00 44.68 N ATOM 87 N VAL A 18 -9.832 2.685 0.513 1.00 35.97 N ATOM 88 CA VAL A 18 -8.732 3.022 -0.403 1.00 35.61 C ATOM 89 C VAL A 18 -7.918 4.195 0.146 1.00 36.02 C ATOM 90 O VAL A 18 -6.690 4.116 0.239 1.00 35.92 O ATOM 91 CB VAL A 18 -9.229 3.344 -1.840 1.00 35.73 C ATOM 92 CG1 VAL A 18 -8.072 3.768 -2.725 1.00 34.84 C ATOM 93 CG2 VAL A 18 -9.952 2.155 -2.442 1.00 34.89 C ATOM 94 N GLY A 19 -8.609 5.274 0.518 1.00 36.37 N ATOM 95 CA GLY A 19 -7.968 6.431 1.119 1.00 37.21 C ATOM 96 C GLY A 19 -7.191 6.105 2.384 1.00 38.21 C ATOM 97 O GLY A 19 -6.063 6.567 2.562 1.00 37.92 O ATOM 98 N LYS A 20 -7.802 5.314 3.263 1.00 38.96 N ATOM 99 CA LYS A 20 -7.144 4.850 4.486 1.00 40.50 C ATOM 100 C LYS A 20 -5.849 4.115 4.158 1.00 40.38 C ATOM 101 O LYS A 20 -4.824 4.378 4.775 1.00 41.26 O ATOM 102 CB LYS A 20 -8.087 3.954 5.298 1.00 40.47 C ATOM 103 CG LYS A 20 -7.535 3.500 6.659 1.00 42.10 C ATOM 104 CD LYS A 20 -8.677 3.042 7.585 1.00 42.18 C ATOM 105 CE LYS A 20 -8.197 2.847 9.029 1.00 46.16 C ATOM 106 NZ LYS A 20 -6.953 2.005 9.072 1.00 46.74 N ATOM 107 N ALA A 21 -5.888 3.224 3.165 1.00 40.45 N ATOM 108 CA ALA A 21 -4.685 2.498 2.729 1.00 40.31 C ATOM 109 C ALA A 21 -3.587 3.438 2.249 1.00 40.50 C ATOM 110 O ALA A 21 -2.405 3.180 2.482 1.00 40.92 O ATOM 111 CB ALA A 21 -5.025 1.495 1.633 1.00 40.38 C ATOM 112 N LEU A 22 -3.984 4.524 1.582 1.00 39.89 N ATOM 113 CA LEU A 22 -3.040 5.470 1.003 1.00 39.50 C ATOM 114 C LEU A 22 -2.519 6.466 2.023 1.00 39.33 C ATOM 115 O LEU A 22 -1.553 7.174 1.762 1.00 39.60 O ATOM 116 CB LEU A 22 -3.690 6.228 -0.172 1.00 39.54 C ATOM 117 CG LEU A 22 -3.939 5.498 -1.498 1.00 39.40 C ATOM 118 CD1 LEU A 22 -4.817 6.337 -2.464 1.00 39.72 C ATOM 119 CD2 LEU A 22 -2.635 5.099 -2.179 1.00 39.93 C ATOM 120 N ALA A 23 -3.154 6.510 3.189 1.00 39.25 N ATOM 121 CA ALA A 23 -2.949 7.595 4.153 1.00 39.57 C ATOM 122 C ALA A 23 -1.711 7.438 5.038 1.00 39.55 C ATOM 123 O ALA A 23 -1.731 7.834 6.191 1.00 40.22 O ATOM 124 CB ALA A 23 -4.201 7.773 5.026 1.00 39.33 C ATOM 125 N ASN A 24 -0.643 6.866 4.496 1.00 39.27 N ATOM 126 CA ASN A 24 0.594 6.693 5.237 1.00 38.74 C ATOM 127 C ASN A 24 1.753 6.782 4.257 1.00 38.32 C ATOM 128 O ASN A 24 1.880 5.945 3.360 1.00 37.44 O ATOM 129 CB ASN A 24 0.578 5.353 5.987 1.00 39.42 C ATOM 130 CG ASN A 24 1.817 5.139 6.847 1.00 39.57 C ATOM 131 OD1 ASN A 24 2.926 5.000 6.334 1.00 39.50 O ATOM 132 ND2 ASN A 24 1.628 5.100 8.157 1.00 40.32 N ATOM 133 N GLY A 25 2.590 7.801 4.425 1.00 37.86 N ATOM 134 CA GLY A 25 3.638 8.102 3.449 1.00 38.57 C ATOM 135 C GLY A 25 4.657 7.001 3.276 1.00 39.14 C ATOM 136 O GLY A 25 5.103 6.701 2.157 1.00 39.24 O ATOM 137 N ARG A 26 5.017 6.385 4.393 1.00 39.55 N ATOM 138 CA ARG A 26 5.975 5.297 4.397 1.00 39.85 C ATOM 139 C ARG A 26 5.383 4.020 3.816 1.00 39.83 C ATOM 140 O ARG A 26 6.060 3.285 3.107 1.00 40.29 O ATOM 141 CB ARG A 26 6.510 5.071 5.814 1.00 40.04 C ATOM 142 CG ARG A 26 7.861 4.427 5.826 1.00 39.27 C ATOM 143 CD ARG A 26 8.214 3.916 7.194 1.00 37.53 C ATOM 144 NE ARG A 26 9.450 3.149 7.136 1.00 36.44 N ATOM 145 CZ ARG A 26 9.968 2.477 8.156 1.00 37.31 C ATOM 146 NH1 ARG A 26 9.350 2.459 9.332 1.00 35.00 N ATOM 147 NH2 ARG A 26 11.105 1.813 7.993 1.00 37.00 N ATOM 148 N ARG A 27 4.106 3.772 4.085 1.00 39.85 N ATOM 149 CA ARG A 27 3.377 2.668 3.443 1.00 39.62 C ATOM 150 C ARG A 27 3.344 2.768 1.903 1.00 39.60 C ATOM 151 O ARG A 27 3.332 1.745 1.191 1.00 40.26 O ATOM 152 CB ARG A 27 1.968 2.596 4.042 1.00 40.34 C ATOM 153 CG ARG A 27 1.004 1.639 3.381 1.00 39.61 C ATOM 154 CD ARG A 27 -0.031 1.150 4.379 1.00 40.81 C ATOM 155 NE ARG A 27 -1.048 2.146 4.697 1.00 43.15 N ATOM 156 CZ ARG A 27 -1.379 2.540 5.926 1.00 44.45 C ATOM 157 NH1 ARG A 27 -0.779 2.031 6.990 1.00 44.15 N ATOM 158 NH2 ARG A 27 -2.333 3.447 6.095 1.00 45.97 N ATOM 159 N LEU A 28 3.356 3.993 1.378 1.00 38.39 N ATOM 160 CA LEU A 28 3.373 4.213 -0.075 1.00 37.31 C ATOM 161 C LEU A 28 4.680 3.758 -0.766 1.00 36.49 C ATOM 162 O LEU A 28 4.701 3.484 -1.976 1.00 35.53 O ATOM 163 CB LEU A 28 3.102 5.685 -0.374 1.00 37.80 C ATOM 164 CG LEU A 28 1.641 6.174 -0.484 1.00 38.88 C ATOM 165 CD1 LEU A 28 0.674 5.311 0.288 1.00 40.96 C ATOM 166 CD2 LEU A 28 1.554 7.600 -0.026 1.00 38.57 C ATOM 167 N GLN A 29 5.764 3.700 0.001 1.00 35.32 N ATOM 168 CA GLN A 29 7.034 3.145 -0.483 1.00 35.44 C ATOM 169 C GLN A 29 6.855 1.712 -0.959 1.00 34.71 C ATOM 170 O GLN A 29 7.408 1.322 -1.980 1.00 34.76 O ATOM 171 CB GLN A 29 8.109 3.205 0.603 1.00 35.13 C ATOM 172 CG GLN A 29 8.460 4.624 1.017 1.00 36.61 C ATOM 173 CD GLN A 29 9.511 4.684 2.104 1.00 38.49 C ATOM 174 OE1 GLN A 29 9.618 5.682 2.819 1.00 41.68 O ATOM 175 NE2 GLN A 29 10.300 3.628 2.228 1.00 37.32 N ATOM 176 N ILE A 30 6.050 0.946 -0.233 1.00 34.74 N ATOM 177 CA ILE A 30 5.709 -0.418 -0.636 1.00 35.03 C ATOM 178 C ILE A 30 5.134 -0.455 -2.040 1.00 35.85 C ATOM 179 O ILE A 30 5.505 -1.305 -2.847 1.00 36.14 O ATOM 180 CB ILE A 30 4.727 -1.088 0.356 1.00 35.09 C ATOM 181 CG1 ILE A 30 5.412 -1.305 1.722 1.00 34.91 C ATOM 182 CG2 ILE A 30 4.226 -2.419 -0.220 1.00 34.67 C ATOM 183 CD1 ILE A 30 4.470 -1.722 2.868 1.00 34.80 C ATOM 184 N LEU A 31 4.244 0.487 -2.340 1.00 36.47 N ATOM 185 CA LEU A 31 3.613 0.550 -3.663 1.00 37.29 C ATOM 186 C LEU A 31 4.621 0.830 -4.764 1.00 37.85 C ATOM 187 O LEU A 31 4.598 0.175 -5.807 1.00 38.64 O ATOM 188 CB LEU A 31 2.451 1.561 -3.669 1.00 37.04 C ATOM 189 CG LEU A 31 1.215 1.148 -2.869 1.00 36.16 C ATOM 190 CD1 LEU A 31 0.156 2.243 -2.924 1.00 37.88 C ATOM 191 CD2 LEU A 31 0.633 -0.168 -3.387 1.00 34.13 C ATOM 192 N ASP A 32 5.536 1.770 -4.524 1.00 39.12 N ATOM 193 CA ASP A 32 6.624 2.041 -5.477 1.00 40.47 C ATOM 194 C ASP A 32 7.503 0.828 -5.684 1.00 40.68 C ATOM 195 O ASP A 32 7.935 0.547 -6.803 1.00 41.18 O ATOM 196 CB ASP A 32 7.478 3.226 -5.024 1.00 41.11 C ATOM 197 CG ASP A 32 7.162 4.491 -5.793 1.00 43.17 C ATOM 198 OD1 ASP A 32 7.218 4.475 -7.045 1.00 45.74 O ATOM 199 OD2 ASP A 32 6.855 5.514 -5.156 1.00 47.06 O ATOM 200 N LEU A 33 7.739 0.090 -4.603 1.00 40.84 N ATOM 201 CA LEU A 33 8.564 -1.107 -4.655 1.00 41.46 C ATOM 202 C LEU A 33 7.923 -2.229 -5.471 1.00 41.71 C ATOM 203 O LEU A 33 8.607 -2.924 -6.227 1.00 42.11 O ATOM 204 CB LEU A 33 8.883 -1.597 -3.242 1.00 40.87 C ATOM 205 CG LEU A 33 9.874 -2.745 -3.152 1.00 42.09 C ATOM 206 CD1 LEU A 33 11.295 -2.296 -3.523 1.00 42.77 C ATOM 207 CD2 LEU A 33 9.831 -3.341 -1.763 1.00 42.28 C ATOM 208 N LEU A 34 6.614 -2.401 -5.315 1.00 41.91 N ATOM 209 CA LEU A 34 5.898 -3.464 -6.013 1.00 42.20 C ATOM 210 C LEU A 34 5.561 -3.087 -7.456 1.00 43.25 C ATOM 211 O LEU A 34 5.107 -3.923 -8.226 1.00 42.88 O ATOM 212 CB LEU A 34 4.617 -3.824 -5.252 1.00 41.64 C ATOM 213 CG LEU A 34 4.761 -4.407 -3.840 1.00 40.40 C ATOM 214 CD1 LEU A 34 3.398 -4.639 -3.267 1.00 39.43 C ATOM 215 CD2 LEU A 34 5.565 -5.697 -3.860 1.00 38.29 C ATOM 216 N ALA A 35 5.787 -1.825 -7.804 1.00 45.05 N ATOM 217 CA ALA A 35 5.358 -1.267 -9.078 1.00 46.81 C ATOM 218 C ALA A 35 6.543 -1.083 -9.979 1.00 47.76 C ATOM 219 O ALA A 35 7.243 -0.085 -9.858 1.00 49.19 O ATOM 220 CB ALA A 35 4.651 0.092 -8.858 1.00 47.15 C ATOM 221 N GLN A 36 6.803 -2.052 -10.856 1.00 48.44 N ATOM 222 CA GLN A 36 6.068 -3.318 -10.859 1.00 48.06 C ATOM 223 C GLN A 36 6.975 -4.553 -10.596 1.00 47.15 C ATOM 224 O GLN A 36 8.174 -4.586 -10.933 1.00 47.81 O ATOM 225 CB GLN A 36 5.224 -3.451 -12.135 1.00 48.38 C ATOM 226 CG GLN A 36 4.239 -4.632 -12.173 1.00 49.83 C ATOM 227 CD GLN A 36 2.918 -4.391 -11.451 1.00 50.18 C ATOM 228 OE1 GLN A 36 2.313 -3.311 -11.545 1.00 52.19 O ATOM 229 NE2 GLN A 36 2.441 -5.420 -10.754 1.00 48.75 N ATOM 230 N GLY A 37 6.366 -5.564 -9.987 1.00 45.49 N ATOM 231 CA GLY A 37 6.994 -6.840 -9.737 1.00 42.97 C ATOM 232 C GLY A 37 6.646 -7.248 -8.324 1.00 41.40 C ATOM 233 O GLY A 37 7.007 -6.558 -7.369 1.00 41.47 O ATOM 234 N GLU A 38 5.929 -8.361 -8.206 1.00 39.37 N ATOM 235 CA GLU A 38 5.575 -8.947 -6.921 1.00 37.90 C ATOM 236 C GLU A 38 6.812 -9.249 -6.062 1.00 37.02 C ATOM 237 O GLU A 38 7.859 -9.620 -6.585 1.00 36.62 O ATOM 238 CB GLU A 38 4.727 -10.195 -7.169 1.00 37.58 C ATOM 239 CG GLU A 38 4.931 -11.336 -6.211 1.00 37.16 C ATOM 240 CD GLU A 38 4.315 -12.625 -6.709 1.00 35.85 C ATOM 241 OE1 GLU A 38 5.070 -13.535 -7.102 1.00 38.42 O ATOM 242 OE2 GLU A 38 3.079 -12.739 -6.693 1.00 35.41 O ATOM 243 N ARG A 39 6.702 -9.055 -4.747 1.00 36.44 N ATOM 244 CA ARG A 39 7.819 -9.380 -3.847 1.00 35.72 C ATOM 245 C ARG A 39 7.329 -10.055 -2.570 1.00 34.48 C ATOM 246 O ARG A 39 6.172 -9.887 -2.180 1.00 33.66 O ATOM 247 CB ARG A 39 8.688 -8.132 -3.557 1.00 36.23 C ATOM 248 CG ARG A 39 9.069 -7.339 -4.848 1.00 38.73 C ATOM 249 CD ARG A 39 10.518 -6.829 -4.947 1.00 42.18 C ATOM 250 NE ARG A 39 11.524 -7.773 -4.462 1.00 45.13 N ATOM 251 CZ ARG A 39 12.822 -7.487 -4.321 1.00 46.34 C ATOM 252 NH1 ARG A 39 13.279 -6.282 -4.626 1.00 47.22 N ATOM 253 NH2 ARG A 39 13.668 -8.405 -3.872 1.00 46.12 N ATOM 254 N ALA A 40 8.205 -10.845 -1.948 1.00 33.31 N ATOM 255 CA ALA A 40 7.921 -11.488 -0.663 1.00 32.65 C ATOM 256 C ALA A 40 7.927 -10.454 0.460 1.00 32.52 C ATOM 257 O ALA A 40 8.622 -9.454 0.374 1.00 32.54 O ATOM 258 CB ALA A 40 8.946 -12.604 -0.365 1.00 32.28 C ATOM 259 N VAL A 41 7.161 -10.716 1.516 1.00 32.43 N ATOM 260 CA VAL A 41 7.096 -9.846 2.697 1.00 32.45 C ATOM 261 C VAL A 41 8.503 -9.520 3.238 1.00 32.56 C ATOM 262 O VAL A 41 8.811 -8.350 3.539 1.00 30.94 O ATOM 263 CB VAL A 41 6.252 -10.508 3.826 1.00 32.36 C ATOM 264 CG1 VAL A 41 6.217 -9.638 5.084 1.00 33.26 C ATOM 265 CG2 VAL A 41 4.843 -10.795 3.328 1.00 33.23 C ATOM 266 N GLU A 42 9.333 -10.564 3.366 1.00 32.25 N ATOM 267 CA GLU A 42 10.698 -10.438 3.891 1.00 34.06 C ATOM 268 C GLU A 42 11.471 -9.402 3.078 1.00 32.38 C ATOM 269 O GLU A 42 12.117 -8.498 3.632 1.00 31.60 O ATOM 270 CB GLU A 42 11.421 -11.797 3.820 1.00 33.79 C ATOM 271 CG GLU A 42 12.181 -12.167 5.080 1.00 38.11 C ATOM 272 CD GLU A 42 13.248 -13.255 4.851 1.00 39.52 C ATOM 273 OE1 GLU A 42 12.943 -14.298 4.208 1.00 44.62 O ATOM 274 OE2 GLU A 42 14.402 -13.060 5.317 1.00 46.09 O ATOM 275 N ALA A 43 11.385 -9.534 1.751 1.00 32.07 N ATOM 276 CA ALA A 43 12.075 -8.621 0.834 1.00 31.16 C ATOM 277 C ALA A 43 11.550 -7.182 0.942 1.00 30.57 C ATOM 278 O ALA A 43 12.334 -6.224 0.937 1.00 29.53 O ATOM 279 CB ALA A 43 11.993 -9.140 -0.615 1.00 31.72 C ATOM 280 N ILE A 44 10.231 -7.040 1.048 1.00 30.08 N ATOM 281 CA ILE A 44 9.570 -5.735 1.178 1.00 30.19 C ATOM 282 C ILE A 44 9.983 -5.047 2.493 1.00 29.98 C ATOM 283 O ILE A 44 10.244 -3.836 2.528 1.00 30.34 O ATOM 284 CB ILE A 44 8.017 -5.884 1.129 1.00 30.45 C ATOM 285 CG1 ILE A 44 7.562 -6.360 -0.259 1.00 30.70 C ATOM 286 CG2 ILE A 44 7.311 -4.576 1.484 1.00 30.65 C ATOM 287 CD1 ILE A 44 6.169 -6.971 -0.278 1.00 29.89 C ATOM 288 N ALA A 45 10.051 -5.828 3.560 1.00 29.54 N ATOM 289 CA ALA A 45 10.467 -5.332 4.870 1.00 29.26 C ATOM 290 C ALA A 45 11.905 -4.818 4.806 1.00 29.00 C ATOM 291 O ALA A 45 12.212 -3.713 5.264 1.00 29.47 O ATOM 292 CB ALA A 45 10.356 -6.440 5.895 1.00 28.85 C ATOM 293 N THR A 46 12.780 -5.629 4.225 1.00 27.98 N ATOM 294 CA THR A 46 14.193 -5.295 4.082 1.00 27.31 C ATOM 295 C THR A 46 14.420 -4.072 3.180 1.00 27.35 C ATOM 296 O THR A 46 15.210 -3.178 3.519 1.00 26.37 O ATOM 297 CB THR A 46 14.960 -6.499 3.541 1.00 27.23 C ATOM 298 OG1 THR A 46 14.818 -7.591 4.466 1.00 26.60 O ATOM 299 CG2 THR A 46 16.456 -6.176 3.378 1.00 27.88 C ATOM 300 N ALA A 47 13.716 -4.028 2.047 1.00 26.90 N ATOM 301 CA ALA A 47 13.844 -2.919 1.106 1.00 27.64 C ATOM 302 C ALA A 47 13.377 -1.595 1.704 1.00 27.72 C ATOM 303 O ALA A 47 13.938 -0.547 1.405 1.00 28.07 O ATOM 304 CB ALA A 47 13.080 -3.213 -0.200 1.00 26.99 C ATOM 305 N THR A 48 12.353 -1.631 2.539 1.00 28.27 N ATOM 306 CA THR A 48 11.802 -0.388 3.076 1.00 29.30 C ATOM 307 C THR A 48 12.333 -0.068 4.475 1.00 30.20 C ATOM 308 O THR A 48 11.956 0.942 5.063 1.00 30.86 O ATOM 309 CB THR A 48 10.282 -0.451 3.165 1.00 29.86 C ATOM 310 OG1 THR A 48 9.926 -1.534 4.035 1.00 30.14 O ATOM 311 CG2 THR A 48 9.685 -0.649 1.785 1.00 28.89 C ATOM 312 N GLY A 49 13.208 -0.923 4.998 1.00 30.26 N ATOM 313 CA GLY A 49 13.741 -0.746 6.345 1.00 30.81 C ATOM 314 C GLY A 49 12.703 -0.939 7.453 1.00 31.47 C ATOM 315 O GLY A 49 12.886 -0.419 8.541 1.00 30.54 O HETATM 316 N MSE A 50 11.633 -1.694 7.184 1.00 31.45 N HETATM 317 CA MSE A 50 10.593 -1.943 8.186 1.00 34.38 C HETATM 318 C MSE A 50 10.857 -3.273 8.859 1.00 32.69 C HETATM 319 O MSE A 50 11.262 -4.213 8.197 1.00 32.47 O HETATM 320 CB MSE A 50 9.190 -2.006 7.564 1.00 33.73 C HETATM 321 CG MSE A 50 8.671 -0.709 6.958 1.00 34.78 C HETATM 322 SE MSE A 50 7.023 -1.108 5.964 1.00 44.93 HETATM 323 CE MSE A 50 6.932 0.546 4.890 1.00 38.76 C ATOM 324 N ASN A 51 10.615 -3.360 10.165 1.00 31.93 N ATOM 325 CA ASN A 51 10.598 -4.668 10.808 1.00 32.08 C ATOM 326 C ASN A 51 9.435 -5.492 10.219 1.00 31.78 C ATOM 327 O ASN A 51 8.499 -4.924 9.632 1.00 30.59 O ATOM 328 CB ASN A 51 10.473 -4.534 12.326 1.00 31.42 C ATOM 329 CG ASN A 51 9.145 -3.921 12.751 1.00 31.92 C ATOM 330 OD1 ASN A 51 8.191 -4.638 13.019 1.00 31.85 O ATOM 331 ND2 ASN A 51 9.080 -2.595 12.809 1.00 29.94 N ATOM 332 N LEU A 52 9.512 -6.814 10.372 1.00 31.23 N ATOM 333 CA LEU A 52 8.531 -7.742 9.815 1.00 32.40 C ATOM 334 C LEU A 52 7.090 -7.478 10.275 1.00 32.04 C ATOM 335 O LEU A 52 6.173 -7.604 9.482 1.00 32.31 O ATOM 336 CB LEU A 52 8.923 -9.192 10.147 1.00 32.69 C ATOM 337 CG LEU A 52 9.458 -10.170 9.082 1.00 36.10 C ATOM 338 CD1 LEU A 52 10.037 -9.514 7.807 1.00 34.12 C ATOM 339 CD2 LEU A 52 10.464 -11.180 9.724 1.00 33.95 C ATOM 340 N THR A 53 6.898 -7.112 11.545 1.00 31.32 N ATOM 341 CA THR A 53 5.570 -6.774 12.066 1.00 31.00 C ATOM 342 C THR A 53 4.988 -5.508 11.410 1.00 30.75 C ATOM 343 O THR A 53 3.821 -5.497 10.969 1.00 30.33 O ATOM 344 CB THR A 53 5.593 -6.643 13.597 1.00 30.57 C ATOM 345 OG1 THR A 53 6.145 -7.840 14.160 1.00 32.50 O ATOM 346 CG2 THR A 53 4.181 -6.417 14.176 1.00 30.98 C ATOM 347 N THR A 54 5.794 -4.447 11.348 1.00 30.66 N ATOM 348 CA THR A 54 5.412 -3.190 10.660 1.00 29.69 C ATOM 349 C THR A 54 5.075 -3.434 9.191 1.00 30.20 C ATOM 350 O THR A 54 4.038 -2.996 8.705 1.00 31.03 O ATOM 351 CB THR A 54 6.531 -2.135 10.785 1.00 29.54 C ATOM 352 OG1 THR A 54 6.749 -1.844 12.174 1.00 27.64 O ATOM 353 CG2 THR A 54 6.174 -0.838 10.052 1.00 29.41 C ATOM 354 N ALA A 55 5.936 -4.155 8.483 1.00 30.57 N ATOM 355 CA ALA A 55 5.710 -4.448 7.076 1.00 31.63 C ATOM 356 C ALA A 55 4.388 -5.197 6.882 1.00 32.57 C ATOM 357 O ALA A 55 3.588 -4.851 6.016 1.00 32.41 O ATOM 358 CB ALA A 55 6.884 -5.281 6.493 1.00 31.40 C ATOM 359 N SER A 56 4.170 -6.223 7.691 1.00 32.63 N ATOM 360 CA SER A 56 2.986 -7.047 7.551 1.00 33.85 C ATOM 361 C SER A 56 1.717 -6.260 7.890 1.00 33.66 C ATOM 362 O SER A 56 0.706 -6.395 7.195 1.00 33.97 O ATOM 363 CB SER A 56 3.126 -8.325 8.398 1.00 34.73 C ATOM 364 OG SER A 56 1.914 -9.062 8.389 1.00 39.25 O ATOM 365 N ALA A 57 1.777 -5.422 8.932 1.00 33.16 N ATOM 366 CA ALA A 57 0.696 -4.478 9.244 1.00 32.39 C ATOM 367 C ALA A 57 0.393 -3.526 8.074 1.00 32.08 C ATOM 368 O ALA A 57 -0.766 -3.332 7.725 1.00 31.91 O ATOM 369 CB ALA A 57 1.000 -3.676 10.540 1.00 32.31 C ATOM 370 N ASN A 58 1.425 -2.937 7.481 1.00 30.92 N ATOM 371 CA ASN A 58 1.231 -2.025 6.364 1.00 31.28 C ATOM 372 C ASN A 58 0.699 -2.755 5.120 1.00 31.37 C ATOM 373 O ASN A 58 -0.122 -2.206 4.389 1.00 30.36 O ATOM 374 CB ASN A 58 2.530 -1.299 6.009 1.00 31.26 C ATOM 375 CG ASN A 58 2.788 -0.096 6.887 1.00 33.63 C ATOM 376 OD1 ASN A 58 1.880 0.669 7.192 1.00 33.24 O ATOM 377 ND2 ASN A 58 4.041 0.088 7.284 1.00 34.90 N ATOM 378 N LEU A 59 1.183 -3.979 4.881 1.00 30.73 N ATOM 379 CA LEU A 59 0.670 -4.795 3.770 1.00 31.30 C ATOM 380 C LEU A 59 -0.815 -5.164 3.938 1.00 32.02 C ATOM 381 O LEU A 59 -1.586 -5.108 2.982 1.00 31.99 O ATOM 382 CB LEU A 59 1.551 -6.031 3.553 1.00 31.27 C ATOM 383 CG LEU A 59 2.912 -5.691 2.931 1.00 30.37 C ATOM 384 CD1 LEU A 59 3.936 -6.793 3.181 1.00 30.28 C ATOM 385 CD2 LEU A 59 2.767 -5.398 1.421 1.00 31.11 C ATOM 386 N GLN A 60 -1.207 -5.526 5.158 1.00 32.82 N ATOM 387 CA GLN A 60 -2.620 -5.699 5.510 1.00 34.21 C ATOM 388 C GLN A 60 -3.448 -4.443 5.251 1.00 33.40 C ATOM 389 O GLN A 60 -4.564 -4.532 4.722 1.00 33.49 O ATOM 390 CB GLN A 60 -2.770 -6.100 6.975 1.00 34.70 C ATOM 391 CG GLN A 60 -3.063 -7.564 7.190 1.00 41.06 C ATOM 392 CD GLN A 60 -1.974 -8.487 6.684 1.00 46.85 C ATOM 393 OE1 GLN A 60 -2.126 -9.122 5.633 1.00 50.80 O ATOM 394 NE2 GLN A 60 -0.872 -8.581 7.430 1.00 49.99 N ATOM 395 N ALA A 61 -2.904 -3.283 5.616 1.00 32.75 N ATOM 396 CA ALA A 61 -3.578 -2.014 5.372 1.00 32.74 C ATOM 397 C ALA A 61 -3.793 -1.785 3.881 1.00 32.35 C ATOM 398 O ALA A 61 -4.879 -1.384 3.465 1.00 32.24 O ATOM 399 CB ALA A 61 -2.815 -0.855 6.000 1.00 33.30 C ATOM 400 N LEU A 62 -2.765 -2.054 3.077 1.00 32.29 N ATOM 401 CA LEU A 62 -2.886 -1.984 1.612 1.00 31.93 C ATOM 402 C LEU A 62 -3.918 -2.961 1.056 1.00 31.76 C ATOM 403 O LEU A 62 -4.710 -2.607 0.172 1.00 32.06 O ATOM 404 CB LEU A 62 -1.527 -2.172 0.935 1.00 31.75 C ATOM 405 CG LEU A 62 -0.527 -1.037 1.197 1.00 31.86 C ATOM 406 CD1 LEU A 62 0.847 -1.439 0.682 1.00 32.59 C ATOM 407 CD2 LEU A 62 -1.004 0.271 0.555 1.00 30.73 C ATOM 408 N LYS A 63 -3.917 -4.179 1.588 1.00 31.91 N ATOM 409 CA LYS A 63 -4.854 -5.231 1.172 1.00 31.96 C ATOM 410 C LYS A 63 -6.317 -4.873 1.482 1.00 32.02 C ATOM 411 O LYS A 63 -7.192 -5.082 0.643 1.00 32.30 O ATOM 412 CB LYS A 63 -4.475 -6.545 1.847 1.00 32.02 C ATOM 413 CG LYS A 63 -4.997 -7.818 1.174 1.00 33.69 C ATOM 414 CD LYS A 63 -4.548 -9.007 2.017 1.00 36.93 C ATOM 415 CE LYS A 63 -4.999 -10.356 1.461 1.00 38.70 C ATOM 416 NZ LYS A 63 -6.468 -10.579 1.597 1.00 40.43 N ATOM 417 N SER A 64 -6.582 -4.324 2.669 1.00 31.72 N ATOM 418 CA SER A 64 -7.944 -3.910 3.047 1.00 32.24 C ATOM 419 C SER A 64 -8.475 -2.801 2.147 1.00 32.15 C ATOM 420 O SER A 64 -9.676 -2.658 1.981 1.00 31.64 O ATOM 421 CB SER A 64 -7.994 -3.433 4.499 1.00 32.41 C ATOM 422 OG SER A 64 -7.501 -4.430 5.378 1.00 34.04 O ATOM 423 N GLY A 65 -7.568 -2.010 1.580 1.00 32.09 N ATOM 424 CA GLY A 65 -7.947 -0.966 0.648 1.00 32.07 C ATOM 425 C GLY A 65 -7.995 -1.453 -0.789 1.00 32.46 C ATOM 426 O GLY A 65 -8.226 -0.662 -1.705 1.00 32.72 O ATOM 427 N GLY A 66 -7.774 -2.754 -0.990 1.00 32.62 N ATOM 428 CA GLY A 66 -7.884 -3.361 -2.307 1.00 32.69 C ATOM 429 C GLY A 66 -6.726 -3.055 -3.238 1.00 33.08 C ATOM 430 O GLY A 66 -6.831 -3.276 -4.452 1.00 33.96 O ATOM 431 N LEU A 67 -5.613 -2.592 -2.673 1.00 32.55 N ATOM 432 CA LEU A 67 -4.504 -2.056 -3.459 1.00 32.37 C ATOM 433 C LEU A 67 -3.430 -3.097 -3.786 1.00 32.18 C ATOM 434 O LEU A 67 -2.671 -2.936 -4.744 1.00 32.14 O ATOM 435 CB LEU A 67 -3.872 -0.850 -2.751 1.00 32.27 C ATOM 436 CG LEU A 67 -4.740 0.395 -2.527 1.00 32.53 C ATOM 437 CD1 LEU A 67 -3.904 1.520 -1.943 1.00 32.72 C ATOM 438 CD2 LEU A 67 -5.435 0.855 -3.808 1.00 33.12 C ATOM 439 N VAL A 68 -3.363 -4.149 -2.976 1.00 31.76 N ATOM 440 CA VAL A 68 -2.454 -5.264 -3.225 1.00 31.30 C ATOM 441 C VAL A 68 -3.202 -6.598 -3.084 1.00 31.75 C ATOM 442 O VAL A 68 -4.260 -6.659 -2.443 1.00 31.26 O ATOM 443 CB VAL A 68 -1.223 -5.250 -2.273 1.00 31.40 C ATOM 444 CG1 VAL A 68 -0.333 -4.023 -2.530 1.00 31.95 C ATOM 445 CG2 VAL A 68 -1.645 -5.327 -0.797 1.00 29.42 C ATOM 446 N GLU A 69 -2.663 -7.650 -3.699 1.00 31.85 N ATOM 447 CA GLU A 69 -3.136 -9.012 -3.454 1.00 32.28 C ATOM 448 C GLU A 69 -1.978 -9.851 -2.953 1.00 32.41 C ATOM 449 O GLU A 69 -0.819 -9.474 -3.132 1.00 31.42 O ATOM 450 CB GLU A 69 -3.750 -9.630 -4.709 1.00 32.92 C ATOM 451 CG GLU A 69 -4.931 -8.828 -5.234 1.00 35.72 C ATOM 452 CD GLU A 69 -6.177 -9.653 -5.419 1.00 40.98 C ATOM 453 OE1 GLU A 69 -6.060 -10.889 -5.577 1.00 43.58 O ATOM 454 OE2 GLU A 69 -7.285 -9.062 -5.416 1.00 43.37 O ATOM 455 N ALA A 70 -2.300 -10.976 -2.319 1.00 32.64 N ATOM 456 CA ALA A 70 -1.311 -11.823 -1.685 1.00 33.65 C ATOM 457 C ALA A 70 -1.497 -13.276 -2.087 1.00 34.38 C ATOM 458 O ALA A 70 -2.606 -13.714 -2.382 1.00 34.45 O ATOM 459 CB ALA A 70 -1.386 -11.685 -0.175 1.00 33.39 C ATOM 460 N ARG A 71 -0.397 -14.012 -2.114 1.00 35.39 N ATOM 461 CA ARG A 71 -0.439 -15.457 -2.253 1.00 36.23 C ATOM 462 C ARG A 71 0.584 -16.070 -1.318 1.00 37.35 C ATOM 463 O ARG A 71 1.613 -15.457 -1.015 1.00 36.84 O ATOM 464 CB ARG A 71 -0.195 -15.894 -3.701 1.00 36.43 C ATOM 465 CG ARG A 71 1.150 -15.506 -4.265 1.00 35.94 C ATOM 466 CD ARG A 71 1.348 -16.031 -5.681 1.00 36.37 C ATOM 467 NE ARG A 71 2.710 -15.724 -6.108 1.00 36.80 N ATOM 468 CZ ARG A 71 3.751 -16.547 -5.952 1.00 36.20 C ATOM 469 NH1 ARG A 71 3.592 -17.754 -5.400 1.00 35.23 N ATOM 470 NH2 ARG A 71 4.953 -16.158 -6.354 1.00 35.53 N ATOM 471 N ARG A 72 0.276 -17.271 -0.848 1.00 38.99 N ATOM 472 CA ARG A 72 1.119 -18.007 0.082 1.00 41.08 C ATOM 473 C ARG A 72 1.864 -19.094 -0.699 1.00 41.70 C ATOM 474 O ARG A 72 1.239 -19.896 -1.394 1.00 41.48 O ATOM 475 CB ARG A 72 0.230 -18.633 1.166 1.00 41.54 C ATOM 476 CG ARG A 72 0.955 -19.385 2.291 1.00 43.71 C ATOM 477 CD ARG A 72 1.134 -18.525 3.536 1.00 46.94 C ATOM 478 NE ARG A 72 -0.103 -17.839 3.914 1.00 49.20 N ATOM 479 CZ ARG A 72 -0.228 -17.040 4.972 1.00 50.96 C ATOM 480 NH1 ARG A 72 0.806 -16.822 5.780 1.00 50.81 N ATOM 481 NH2 ARG A 72 -1.395 -16.455 5.227 1.00 51.62 N ATOM 482 N GLU A 73 3.193 -19.096 -0.608 1.00 42.81 N ATOM 483 CA GLU A 73 4.012 -20.139 -1.236 1.00 44.34 C ATOM 484 C GLU A 73 5.047 -20.658 -0.244 1.00 44.78 C ATOM 485 O GLU A 73 6.079 -20.021 -0.010 1.00 45.36 O ATOM 486 CB GLU A 73 4.682 -19.635 -2.521 1.00 44.14 C ATOM 487 CG GLU A 73 5.546 -20.675 -3.227 1.00 45.22 C ATOM 488 CD GLU A 73 6.284 -20.122 -4.441 1.00 45.77 C ATOM 489 OE1 GLU A 73 7.540 -20.148 -4.432 1.00 47.76 O ATOM 490 OE2 GLU A 73 5.613 -19.668 -5.405 1.00 48.15 O ATOM 491 N GLY A 74 4.758 -21.817 0.342 1.00 45.33 N ATOM 492 CA GLY A 74 5.596 -22.388 1.394 1.00 45.65 C ATOM 493 C GLY A 74 5.449 -21.582 2.666 1.00 45.87 C ATOM 494 O GLY A 74 4.332 -21.291 3.103 1.00 46.26 O ATOM 495 N THR A 75 6.584 -21.203 3.242 1.00 45.93 N ATOM 496 CA THR A 75 6.625 -20.393 4.462 1.00 45.88 C ATOM 497 C THR A 75 6.630 -18.880 4.156 1.00 45.50 C ATOM 498 O THR A 75 6.753 -18.045 5.063 1.00 45.65 O ATOM 499 CB THR A 75 7.840 -20.799 5.344 1.00 46.17 C ATOM 500 OG1 THR A 75 7.978 -19.888 6.443 1.00 47.34 O ATOM 501 CG2 THR A 75 9.135 -20.818 4.523 1.00 46.52 C ATOM 502 N ARG A 76 6.467 -18.540 2.876 1.00 44.72 N ATOM 503 CA ARG A 76 6.532 -17.151 2.407 1.00 43.61 C ATOM 504 C ARG A 76 5.189 -16.668 1.909 1.00 42.53 C ATOM 505 O ARG A 76 4.313 -17.471 1.586 1.00 42.68 O ATOM 506 CB ARG A 76 7.560 -17.010 1.285 1.00 43.93 C ATOM 507 CG ARG A 76 8.864 -17.704 1.593 1.00 45.41 C ATOM 508 CD ARG A 76 10.054 -17.026 0.950 1.00 49.44 C ATOM 509 NE ARG A 76 11.284 -17.408 1.643 1.00 53.01 N ATOM 510 CZ ARG A 76 11.689 -16.870 2.794 1.00 55.44 C ATOM 511 NH1 ARG A 76 10.967 -15.914 3.383 1.00 55.64 N ATOM 512 NH2 ARG A 76 12.817 -17.286 3.361 1.00 55.98 N ATOM 513 N GLN A 77 5.047 -15.346 1.847 1.00 40.78 N ATOM 514 CA GLN A 77 3.870 -14.697 1.322 1.00 39.44 C ATOM 515 C GLN A 77 4.342 -13.650 0.303 1.00 37.93 C ATOM 516 O GLN A 77 5.258 -12.861 0.579 1.00 38.31 O ATOM 517 CB GLN A 77 3.135 -14.019 2.472 1.00 39.44 C ATOM 518 CG GLN A 77 1.651 -14.278 2.540 1.00 40.38 C ATOM 519 CD GLN A 77 0.972 -13.444 3.611 1.00 40.87 C ATOM 520 OE1 GLN A 77 1.632 -12.762 4.404 1.00 43.22 O ATOM 521 NE2 GLN A 77 -0.352 -13.482 3.633 1.00 42.66 N ATOM 522 N TYR A 78 3.737 -13.656 -0.874 1.00 35.87 N ATOM 523 CA TYR A 78 4.102 -12.733 -1.943 1.00 34.46 C ATOM 524 C TYR A 78 2.965 -11.750 -2.193 1.00 33.05 C ATOM 525 O TYR A 78 1.809 -12.145 -2.355 1.00 32.89 O ATOM 526 CB TYR A 78 4.454 -13.495 -3.231 1.00 34.33 C ATOM 527 CG TYR A 78 5.683 -14.367 -3.097 1.00 35.12 C ATOM 528 CD1 TYR A 78 6.942 -13.896 -3.472 1.00 35.10 C ATOM 529 CD2 TYR A 78 5.592 -15.666 -2.585 1.00 35.49 C ATOM 530 CE1 TYR A 78 8.086 -14.699 -3.341 1.00 35.20 C ATOM 531 CE2 TYR A 78 6.728 -16.475 -2.448 1.00 35.47 C ATOM 532 CZ TYR A 78 7.971 -15.981 -2.822 1.00 34.92 C ATOM 533 OH TYR A 78 9.095 -16.776 -2.687 1.00 36.71 O ATOM 534 N TYR A 79 3.302 -10.470 -2.226 1.00 31.75 N ATOM 535 CA TYR A 79 2.313 -9.413 -2.450 1.00 31.18 C ATOM 536 C TYR A 79 2.566 -8.740 -3.785 1.00 30.65 C ATOM 537 O TYR A 79 3.720 -8.599 -4.200 1.00 30.23 O ATOM 538 CB TYR A 79 2.401 -8.351 -1.350 1.00 31.25 C ATOM 539 CG TYR A 79 1.650 -8.689 -0.089 1.00 31.14 C ATOM 540 CD1 TYR A 79 0.377 -8.167 0.134 1.00 31.81 C ATOM 541 CD2 TYR A 79 2.203 -9.536 0.876 1.00 30.97 C ATOM 542 CE1 TYR A 79 -0.337 -8.462 1.291 1.00 31.88 C ATOM 543 CE2 TYR A 79 1.499 -9.837 2.054 1.00 32.51 C ATOM 544 CZ TYR A 79 0.227 -9.290 2.245 1.00 32.95 C ATOM 545 OH TYR A 79 -0.491 -9.554 3.386 1.00 33.92 O ATOM 546 N ARG A 80 1.494 -8.330 -4.447 0.50 29.49 N ATOM 547 CA ARG A 80 1.556 -7.619 -5.674 0.00 20.00 C ATOM 548 C ARG A 80 0.476 -6.517 -5.742 0.50 29.68 C ATOM 549 O ARG A 80 -0.592 -6.683 -5.160 0.50 28.19 O ATOM 550 CB ARG A 80 1.391 -8.610 -6.834 0.00 20.00 C ATOM 551 CG ARG A 80 0.055 -9.347 -6.867 0.00 20.00 C ATOM 552 CD ARG A 80 -0.172 -9.987 -8.229 0.00 20.00 C ATOM 553 NE ARG A 80 -1.514 -10.537 -8.397 0.00 20.00 N ATOM 554 CZ ARG A 80 -2.534 -9.897 -8.970 0.00 20.00 C ATOM 555 NH1 ARG A 80 -2.402 -8.655 -9.429 0.00 20.00 N ATOM 556 NH2 ARG A 80 -3.704 -10.504 -9.083 0.00 20.00 N ATOM 557 N ILE A 81 0.746 -5.484 -6.520 1.00 31.17 N ATOM 558 CA ILE A 81 -0.251 -4.496 -6.916 1.00 32.37 C ATOM 559 C ILE A 81 -1.430 -5.219 -7.557 1.00 32.71 C ATOM 560 O ILE A 81 -1.241 -6.049 -8.434 1.00 32.10 O ATOM 561 CB ILE A 81 0.410 -3.440 -7.826 1.00 32.53 C ATOM 562 CG1 ILE A 81 1.201 -2.481 -6.917 1.00 34.07 C ATOM 563 CG2 ILE A 81 -0.633 -2.711 -8.745 1.00 32.53 C ATOM 564 CD1 ILE A 81 2.055 -1.503 -7.650 1.00 37.69 C ATOM 565 N ALA A 82 -2.636 -4.919 -7.067 1.00 33.76 N ATOM 566 CA ALA A 82 -3.842 -5.701 -7.366 1.00 34.63 C ATOM 567 C ALA A 82 -4.300 -5.686 -8.828 1.00 35.52 C ATOM 568 O ALA A 82 -4.888 -6.670 -9.301 1.00 36.35 O ATOM 569 CB ALA A 82 -4.988 -5.294 -6.436 1.00 34.51 C ATOM 570 N GLY A 83 -4.061 -4.585 -9.541 1.00 35.97 N ATOM 571 CA GLY A 83 -4.287 -4.562 -10.998 1.00 35.81 C ATOM 572 C GLY A 83 -3.792 -3.293 -11.660 1.00 35.78 C ATOM 573 O GLY A 83 -3.196 -2.435 -11.001 1.00 35.55 O ATOM 574 N GLU A 84 -4.045 -3.170 -12.964 1.00 35.55 N ATOM 575 CA GLU A 84 -3.718 -1.952 -13.705 1.00 36.31 C ATOM 576 C GLU A 84 -4.411 -0.702 -13.132 1.00 35.93 C ATOM 577 O GLU A 84 -3.778 0.354 -12.993 1.00 35.97 O ATOM 578 CB GLU A 84 -4.088 -2.105 -15.192 1.00 36.82 C ATOM 579 CG GLU A 84 -4.005 -0.787 -15.991 1.00 39.66 C ATOM 580 CD GLU A 84 -2.597 -0.595 -16.662 1.00 44.05 C ATOM 581 OE1 GLU A 84 -1.540 -0.801 -15.995 1.00 44.88 O ATOM 582 OE2 GLU A 84 -2.556 -0.231 -17.873 1.00 45.16 O ATOM 583 N ASP A 85 -5.706 -0.823 -12.818 1.00 35.51 N ATOM 584 CA ASP A 85 -6.474 0.298 -12.267 1.00 35.42 C ATOM 585 C ASP A 85 -5.784 0.852 -11.010 1.00 34.82 C ATOM 586 O ASP A 85 -5.733 2.068 -10.803 1.00 34.34 O ATOM 587 CB ASP A 85 -7.936 -0.105 -11.991 1.00 35.46 C ATOM 588 CG ASP A 85 -8.750 -0.342 -13.289 1.00 38.69 C ATOM 589 OD1 ASP A 85 -8.253 -0.052 -14.403 1.00 40.48 O ATOM 590 OD2 ASP A 85 -9.910 -0.818 -13.204 1.00 41.64 O ATOM 591 N VAL A 86 -5.228 -0.041 -10.193 1.00 34.34 N ATOM 592 CA VAL A 86 -4.443 0.367 -9.019 1.00 34.05 C ATOM 593 C VAL A 86 -3.121 1.058 -9.411 1.00 33.91 C ATOM 594 O VAL A 86 -2.733 2.046 -8.785 1.00 33.08 O ATOM 595 CB VAL A 86 -4.211 -0.811 -8.032 1.00 34.22 C ATOM 596 CG1 VAL A 86 -3.317 -0.385 -6.871 1.00 34.02 C ATOM 597 CG2 VAL A 86 -5.548 -1.325 -7.500 1.00 33.64 C ATOM 598 N ALA A 87 -2.452 0.547 -10.448 1.00 34.05 N ATOM 599 CA ALA A 87 -1.233 1.175 -10.987 1.00 34.44 C ATOM 600 C ALA A 87 -1.528 2.554 -11.608 1.00 34.52 C ATOM 601 O ALA A 87 -0.787 3.517 -11.390 1.00 35.05 O ATOM 602 CB ALA A 87 -0.547 0.258 -12.019 1.00 34.21 C ATOM 603 N ARG A 88 -2.600 2.650 -12.386 1.00 34.04 N ATOM 604 CA ARG A 88 -3.068 3.959 -12.838 1.00 34.17 C ATOM 605 C ARG A 88 -3.436 4.869 -11.651 1.00 33.35 C ATOM 606 O ARG A 88 -3.089 6.051 -11.645 1.00 32.88 O ATOM 607 CB ARG A 88 -4.228 3.824 -13.834 1.00 34.08 C ATOM 608 CG ARG A 88 -3.804 3.128 -15.148 1.00 34.77 C ATOM 609 CD ARG A 88 -4.890 3.180 -16.212 1.00 35.77 C ATOM 610 NE ARG A 88 -6.116 2.488 -15.811 1.00 39.74 N ATOM 611 CZ ARG A 88 -7.316 3.058 -15.700 1.00 41.62 C ATOM 612 NH1 ARG A 88 -7.490 4.353 -15.962 1.00 43.30 N ATOM 613 NH2 ARG A 88 -8.359 2.323 -15.332 1.00 42.70 N ATOM 614 N LEU A 89 -4.097 4.306 -10.640 1.00 32.92 N ATOM 615 CA LEU A 89 -4.531 5.103 -9.478 1.00 33.27 C ATOM 616 C LEU A 89 -3.360 5.728 -8.719 1.00 32.93 C ATOM 617 O LEU A 89 -3.384 6.912 -8.372 1.00 33.09 O ATOM 618 CB LEU A 89 -5.408 4.280 -8.527 1.00 33.05 C ATOM 619 CG LEU A 89 -5.727 4.924 -7.178 1.00 34.04 C ATOM 620 CD1 LEU A 89 -6.694 6.091 -7.365 1.00 34.29 C ATOM 621 CD2 LEU A 89 -6.294 3.897 -6.216 1.00 34.93 C ATOM 622 N PHE A 90 -2.342 4.921 -8.470 1.00 32.85 N ATOM 623 CA PHE A 90 -1.164 5.358 -7.744 1.00 33.06 C ATOM 624 C PHE A 90 -0.342 6.358 -8.558 1.00 32.97 C ATOM 625 O PHE A 90 0.228 7.290 -7.999 1.00 33.10 O ATOM 626 CB PHE A 90 -0.339 4.133 -7.346 1.00 33.45 C ATOM 627 CG PHE A 90 0.896 4.445 -6.534 1.00 34.26 C ATOM 628 CD1 PHE A 90 0.824 5.254 -5.396 1.00 34.15 C ATOM 629 CD2 PHE A 90 2.131 3.899 -6.896 1.00 33.21 C ATOM 630 CE1 PHE A 90 1.966 5.522 -4.643 1.00 33.27 C ATOM 631 CE2 PHE A 90 3.279 4.167 -6.140 1.00 34.17 C ATOM 632 CZ PHE A 90 3.189 4.979 -5.008 1.00 32.55 C ATOM 633 N ALA A 91 -0.288 6.178 -9.877 1.00 32.50 N ATOM 634 CA ALA A 91 0.362 7.165 -10.723 1.00 32.04 C ATOM 635 C ALA A 91 -0.394 8.501 -10.640 1.00 31.81 C ATOM 636 O ALA A 91 0.218 9.550 -10.431 1.00 32.09 O ATOM 637 CB ALA A 91 0.458 6.671 -12.175 1.00 32.05 C ATOM 638 N LEU A 92 -1.719 8.449 -10.783 1.00 31.10 N ATOM 639 CA LEU A 92 -2.563 9.656 -10.827 1.00 30.84 C ATOM 640 C LEU A 92 -2.612 10.434 -9.512 1.00 30.56 C ATOM 641 O LEU A 92 -2.718 11.657 -9.520 1.00 31.05 O ATOM 642 CB LEU A 92 -3.986 9.309 -11.289 1.00 30.72 C ATOM 643 CG LEU A 92 -5.066 10.388 -11.419 1.00 30.57 C ATOM 644 CD1 LEU A 92 -4.665 11.524 -12.368 1.00 30.96 C ATOM 645 CD2 LEU A 92 -6.352 9.755 -11.898 1.00 30.76 C ATOM 646 N VAL A 93 -2.562 9.725 -8.392 1.00 30.41 N ATOM 647 CA VAL A 93 -2.572 10.369 -7.074 1.00 30.16 C ATOM 648 C VAL A 93 -1.268 11.142 -6.834 1.00 29.90 C ATOM 649 O VAL A 93 -1.266 12.186 -6.186 1.00 29.48 O ATOM 650 CB VAL A 93 -2.868 9.351 -5.943 1.00 30.13 C ATOM 651 CG1 VAL A 93 -1.617 8.499 -5.597 1.00 30.60 C ATOM 652 CG2 VAL A 93 -3.427 10.055 -4.721 1.00 30.46 C ATOM 653 N GLN A 94 -0.172 10.637 -7.393 1.00 29.80 N ATOM 654 CA GLN A 94 1.102 11.345 -7.384 1.00 30.12 C ATOM 655 C GLN A 94 1.064 12.589 -8.258 1.00 30.07 C ATOM 656 O GLN A 94 1.708 13.583 -7.938 1.00 30.30 O ATOM 657 CB GLN A 94 2.232 10.423 -7.834 1.00 30.44 C ATOM 658 CG GLN A 94 2.530 9.318 -6.845 1.00 30.99 C ATOM 659 CD GLN A 94 3.598 8.358 -7.349 1.00 32.64 C ATOM 660 OE1 GLN A 94 3.284 7.285 -7.864 1.00 33.00 O ATOM 661 NE2 GLN A 94 4.864 8.742 -7.199 1.00 31.61 N ATOM 662 N VAL A 95 0.316 12.532 -9.359 1.00 30.15 N ATOM 663 CA VAL A 95 0.093 13.709 -10.203 1.00 30.22 C ATOM 664 C VAL A 95 -0.736 14.753 -9.446 1.00 30.42 C ATOM 665 O VAL A 95 -0.388 15.939 -9.431 1.00 30.51 O ATOM 666 CB VAL A 95 -0.580 13.346 -11.561 1.00 30.29 C ATOM 667 CG1 VAL A 95 -1.021 14.604 -12.324 1.00 30.38 C ATOM 668 CG2 VAL A 95 0.365 12.530 -12.431 1.00 30.87 C ATOM 669 N VAL A 96 -1.822 14.302 -8.815 1.00 30.62 N ATOM 670 CA VAL A 96 -2.711 15.173 -8.042 1.00 30.82 C ATOM 671 C VAL A 96 -1.950 15.845 -6.901 1.00 31.32 C ATOM 672 O VAL A 96 -2.078 17.056 -6.690 1.00 30.91 O ATOM 673 CB VAL A 96 -3.953 14.401 -7.516 1.00 30.73 C ATOM 674 CG1 VAL A 96 -4.644 15.152 -6.369 1.00 30.50 C ATOM 675 CG2 VAL A 96 -4.936 14.153 -8.653 1.00 30.23 C ATOM 676 N ALA A 97 -1.150 15.045 -6.195 1.00 32.06 N ATOM 677 CA ALA A 97 -0.300 15.506 -5.097 1.00 32.88 C ATOM 678 C ALA A 97 0.720 16.532 -5.577 1.00 33.71 C ATOM 679 O ALA A 97 0.846 17.614 -4.988 1.00 33.67 O ATOM 680 CB ALA A 97 0.404 14.321 -4.444 1.00 32.67 C ATOM 681 N ASP A 98 1.433 16.195 -6.654 1.00 34.59 N ATOM 682 CA ASP A 98 2.370 17.120 -7.289 1.00 35.46 C ATOM 683 C ASP A 98 1.669 18.443 -7.577 1.00 35.82 C ATOM 684 O ASP A 98 2.289 19.506 -7.540 1.00 35.98 O ATOM 685 CB ASP A 98 2.936 16.519 -8.577 1.00 35.72 C ATOM 686 CG ASP A 98 4.263 17.139 -8.979 1.00 36.42 C ATOM 687 OD1 ASP A 98 5.269 16.886 -8.283 1.00 37.78 O ATOM 688 OD2 ASP A 98 4.301 17.871 -9.991 1.00 37.33 O ATOM 689 N GLU A 99 0.371 18.348 -7.873 1.00 36.46 N ATOM 690 CA GLU A 99 -0.577 19.478 -7.859 1.00 37.03 C ATOM 691 C GLU A 99 -0.620 20.196 -9.183 1.00 36.72 C ATOM 692 O GLU A 99 -0.282 21.380 -9.241 1.00 37.33 O ATOM 693 CB GLU A 99 -0.254 20.457 -6.723 1.00 37.14 C ATOM 694 CG GLU A 99 -1.381 20.674 -5.733 1.00 38.54 C ATOM 695 CD GLU A 99 -0.877 20.792 -4.302 1.00 39.59 C ATOM 696 OE1 GLU A 99 0.220 20.277 -4.006 1.00 39.75 O ATOM 697 OE2 GLU A 99 -1.579 21.400 -3.469 1.00 41.13 O HETATM 698 O HOH A 109 8.336 -13.759 3.031 1.00 23.41 O HETATM 699 O HOH A 110 1.118 -12.057 -5.184 1.00 31.85 O HETATM 700 O HOH A 111 16.500 -2.937 5.819 1.00 35.29 O HETATM 701 O HOH A 112 11.026 -10.933 -3.381 1.00 27.81 O HETATM 702 O HOH A 113 -2.704 7.316 -14.083 1.00 23.70 O HETATM 703 O HOH A 114 10.922 3.310 4.739 1.00 40.99 O HETATM 704 O HOH A 115 4.569 2.565 8.501 1.00 50.98 O HETATM 705 O HOH A 116 -5.180 20.463 -8.358 1.00 25.24 O HETATM 706 O HOH A 117 11.826 -7.781 11.717 1.00 35.10 O HETATM 707 O HOH A 118 -2.849 -3.070 9.256 1.00 48.68 O HETATM 708 O HOH A 119 14.308 2.185 9.626 1.00 42.64 O HETATM 709 O HOH A 120 11.900 2.118 0.191 1.00 49.09 O HETATM 710 O HOH A 121 13.354 -6.223 8.280 1.00 51.36 O HETATM 711 O HOH A 122 -6.364 0.079 4.987 1.00 46.13 O HETATM 712 O HOH A 123 2.526 9.635 -11.608 1.00 29.31 O HETATM 713 O HOH A 124 -4.984 -11.611 -1.602 1.00 36.03 O HETATM 714 O HOH A 125 7.411 8.059 2.156 1.00 37.63 O HETATM 715 O HOH A 126 1.593 -7.085 12.001 1.00 41.24 O HETATM 716 O HOH A 127 3.437 -5.809 -8.309 1.00 34.15 O TER 717 HOH A 127 ENDMDL MASTER END