HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-DEC-05 2FFM TITLE X-RAY CRYSTAL STRUCTURE OF PROTEIN SAV1430 FROM TITLE 2 STAPHYLOCOCCUS AUREUS. NORTHEAST STRUCTURAL GENOMICS TITLE 3 CONSORTIUM TARGET ZR18. COMPND MOL_ID: 1; COMPND 2 MOLECULE: SAV1430; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS SOURCE 3 MU50; SOURCE 4 ORGANISM_TAXID: 158878; SOURCE 5 STRAIN: SUBSP. AUREUS MU50; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 KEYWDS ALPHA-BETA PROTEIN., STRUCTURAL GENOMICS, PSI, PROTEIN KEYWDS 2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS KEYWDS 3 CONSORTIUM, NESG, UNKNOWN FUNCTION EXPDTA X-RAY DIFFRACTION AUTHOR F.FOROUHAR,Y.CHEN,S.JAYARAMAN,H.JANJUA,R.XIAO,T.B.ACTON, AUTHOR 2 G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) REVDAT 2 24-FEB-09 2FFM 1 VERSN REVDAT 1 27-DEC-05 2FFM 0 JRNL AUTH F.FOROUHAR,Y.CHEN,S.JAYARAMAN,H.JANJUA,R.XIAO, JRNL AUTH 2 T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT, JRNL AUTH 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) JRNL TITL CRYSTAL STRUCTURE OF THE HYPOTHETICAL PROTEIN JRNL TITL 2 SAV1430 FROM STAPHYLOCOCCUS AUREUS, NORTHEAST JRNL TITL 3 STRUCTURAL GENOMICS ZR18. JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.51 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XTALVIEW, CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.51 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.71 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1018972.020 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 84.6 REMARK 3 NUMBER OF REFLECTIONS : 5541 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.248 REMARK 3 FREE R VALUE : 0.293 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.900 REMARK 3 FREE R VALUE TEST SET COUNT : 605 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.012 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.50 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.66 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 74.80 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 723 REMARK 3 BIN R VALUE (WORKING SET) : 0.3090 REMARK 3 BIN FREE R VALUE : 0.4080 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 11.10 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 90 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.043 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 658 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 26 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 30.90 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 40.10 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 3.67000 REMARK 3 B22 (A**2) : 17.08000 REMARK 3 B33 (A**2) : -20.75000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.35 REMARK 3 ESD FROM SIGMAA (A) : 0.42 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.46 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.58 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.007 REMARK 3 BOND ANGLES (DEGREES) : 1.20 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 24.40 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.78 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : OVERALL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.31 REMARK 3 BSOL : 29.15 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2FFM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-DEC-05. REMARK 100 THE RCSB ID CODE IS RCSB035820. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 26-NOV-05 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.6 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) : 0.97916 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 : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5872 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.500 REMARK 200 RESOLUTION RANGE LOW (A) : 28.710 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 89.6 REMARK 200 DATA REDUNDANCY : 8.400 REMARK 200 R MERGE (I) : 0.05800 REMARK 200 R SYM (I) : 0.05500 REMARK 200 FOR THE DATA SET : 37.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.59 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.8 REMARK 200 DATA REDUNDANCY IN SHELL : 8.50 REMARK 200 R MERGE FOR SHELL (I) : 0.14700 REMARK 200 R SYM FOR SHELL (I) : 0.11500 REMARK 200 FOR SHELL : 13.470 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD REMARK 200 SOFTWARE USED: SHAKE-N-BAKE, SOLVE/RESOLVE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 47.21 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM TRI-SODIUM CITRATE REMARK 280 DIHYDRATE, 1.0 M MONO-AMMONIUM DIHYDROGEN PHOSPHATE, AND 5 MM REMARK 280 DTT, PH 5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y+1/2,X+1/2,Z+1/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+3/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+3/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 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 61.47350 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 20.11750 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 20.11750 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 30.73675 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 20.11750 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 20.11750 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 92.21025 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 20.11750 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 20.11750 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 30.73675 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 20.11750 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 20.11750 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 92.21025 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 61.47350 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 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 LEU A 84 REMARK 465 GLU A 85 REMARK 465 HIS A 86 REMARK 465 HIS A 87 REMARK 465 HIS A 88 REMARK 465 HIS A 89 REMARK 465 HIS A 90 REMARK 465 HIS A 91 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH A 106 O HOH A 111 5745 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: ZR18 RELATED DB: TARGETDB DBREF 2FFM A 1 83 UNP Q99U58 Q99U58_STAAM 1 83 SEQADV 2FFM MSE A 1 UNP Q99U58 MET 1 MODIFIED RESIDUE SEQADV 2FFM MSE A 15 UNP Q99U58 MET 15 MODIFIED RESIDUE SEQADV 2FFM MSE A 26 UNP Q99U58 MET 26 MODIFIED RESIDUE SEQADV 2FFM MSE A 58 UNP Q99U58 MET 58 MODIFIED RESIDUE SEQADV 2FFM LEU A 84 UNP Q99U58 CLONING ARTIFACT SEQADV 2FFM GLU A 85 UNP Q99U58 CLONING ARTIFACT SEQADV 2FFM HIS A 86 UNP Q99U58 EXPRESSION TAG SEQADV 2FFM HIS A 87 UNP Q99U58 EXPRESSION TAG SEQADV 2FFM HIS A 88 UNP Q99U58 EXPRESSION TAG SEQADV 2FFM HIS A 89 UNP Q99U58 EXPRESSION TAG SEQADV 2FFM HIS A 90 UNP Q99U58 EXPRESSION TAG SEQADV 2FFM HIS A 91 UNP Q99U58 EXPRESSION TAG SEQRES 1 A 91 MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN SEQRES 2 A 91 THR MSE LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE SEQRES 3 A 91 THR SER ASP THR TYR THR LYS VAL ASP ASP SER GLN PRO SEQRES 4 A 91 ALA PHE ILE ASN ASP ILE LEU LYS VAL GLU GLY VAL LYS SEQRES 5 A 91 SER ILE PHE HIS VAL MSE ASP PHE ILE SER VAL ASP LYS SEQRES 6 A 91 GLU ASN ASP ALA ASN TRP GLU THR VAL LEU PRO LYS VAL SEQRES 7 A 91 GLU ALA VAL PHE GLU LEU GLU HIS HIS HIS HIS HIS HIS MODRES 2FFM MSE A 1 MET SELENOMETHIONINE MODRES 2FFM MSE A 15 MET SELENOMETHIONINE MODRES 2FFM MSE A 26 MET SELENOMETHIONINE MODRES 2FFM MSE A 58 MET SELENOMETHIONINE HET MSE A 1 8 HET MSE A 15 8 HET MSE A 26 8 HET MSE A 58 8 HETNAM MSE SELENOMETHIONINE FORMUL 1 MSE 4(C5 H11 N O2 SE) FORMUL 2 HOH *26(H2 O) HELIX 1 1 PRO A 39 LYS A 47 1 9 HELIX 2 2 ASN A 70 VAL A 81 1 12 SHEET 1 A 5 ILE A 3 GLU A 8 0 SHEET 2 A 5 THR A 14 LEU A 19 -1 O THR A 18 N SER A 5 SHEET 3 A 5 PHE A 60 LYS A 65 -1 O ILE A 61 N ILE A 17 SHEET 4 A 5 VAL A 51 VAL A 57 -1 N LYS A 52 O ASP A 64 SHEET 5 A 5 ASP A 29 TYR A 31 -1 N ASP A 29 O HIS A 56 LINK C MSE A 1 N LYS A 2 1555 1555 1.33 LINK C THR A 14 N MSE A 15 1555 1555 1.33 LINK C MSE A 15 N LYS A 16 1555 1555 1.33 LINK C GLY A 25 N MSE A 26 1555 1555 1.33 LINK C MSE A 26 N THR A 27 1555 1555 1.33 LINK C VAL A 57 N MSE A 58 1555 1555 1.33 LINK C MSE A 58 N ASP A 59 1555 1555 1.33 CRYST1 40.235 40.235 122.947 90.00 90.00 90.00 P 41 21 2 8 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 0.024854 0.000000 0.000000 0.00000 SCALE2 0.000000 0.024854 0.000000 0.00000 SCALE3 0.000000 0.000000 0.008134 0.00000 HETATM 1 N MSE A 1 30.741 8.369 3.992 1.00 66.86 N HETATM 2 CA MSE A 1 30.378 7.465 5.120 1.00 66.91 C HETATM 3 C MSE A 1 30.360 8.256 6.422 1.00 64.86 C HETATM 4 O MSE A 1 31.267 9.040 6.697 1.00 64.87 O HETATM 5 CB MSE A 1 31.386 6.324 5.207 1.00 70.63 C HETATM 6 CG MSE A 1 30.975 5.182 6.104 1.00 73.96 C HETATM 7 SE MSE A 1 32.075 3.667 5.706 1.00 80.87 SE HETATM 8 CE MSE A 1 30.996 2.901 4.299 1.00 78.46 C REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 2FFM.PDB, MODEL/S 1 2FFM.PDB REMARK PdbStat -- SEQRES 1 A 109 MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN SEQRES 2 A 109 THR MSE LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE SEQRES 3 A 109 THR SER ASP THR TYR THR LYS VAL ASP ASP SER GLN PRO SEQRES 4 A 109 ALA PHE ILE ASN ASP ILE LEU LYS VAL GLU GLY VAL LYS SEQRES 5 A 109 SER ILE PHE HIS VAL MSE ASP PHE ILE SER VAL ASP LYS SEQRES 6 A 109 GLU ASN ASP ALA ASN TRP GLU THR VAL LEU PRO LYS VAL SEQRES 7 A 109 GLU ALA VAL PHE GLU HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 109 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 109 HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 2FFM.PDB, MODEL/S 1 2FFM.PDB REMARK PdbStat -- SEQRES 1 A 109 MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN SEQRES 2 A 109 THR MSE LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE SEQRES 3 A 109 THR SER ASP THR TYR THR LYS VAL ASP ASP SER GLN PRO SEQRES 4 A 109 ALA PHE ILE ASN ASP ILE LEU LYS VAL GLU GLY VAL LYS SEQRES 5 A 109 SER ILE PHE HIS VAL MSE ASP PHE ILE SER VAL ASP LYS SEQRES 6 A 109 GLU ASN ASP ALA ASN TRP GLU THR VAL LEU PRO LYS VAL SEQRES 7 A 109 GLU ALA VAL PHE GLU HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 109 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 109 HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 2FFM.PDB, MODEL/S 1 2FFM.PDB REMARK PdbStat -- SEQRES 1 A 109 MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN SEQRES 2 A 109 THR MSE LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE SEQRES 3 A 109 THR SER ASP THR TYR THR LYS VAL ASP ASP SER GLN PRO SEQRES 4 A 109 ALA PHE ILE ASN ASP ILE LEU LYS VAL GLU GLY VAL LYS SEQRES 5 A 109 SER ILE PHE HIS VAL MSE ASP PHE ILE SER VAL ASP LYS SEQRES 6 A 109 GLU ASN ASP ALA ASN TRP GLU THR VAL LEU PRO LYS VAL SEQRES 7 A 109 GLU ALA VAL PHE GLU HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 109 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 109 HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 2FFM.PDB, MODEL/S 1 2FFM.PDB REMARK PdbStat -- SEQRES 1 A 109 MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN SEQRES 2 A 109 THR MSE LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE SEQRES 3 A 109 THR SER ASP THR TYR THR LYS VAL ASP ASP SER GLN PRO SEQRES 4 A 109 ALA PHE ILE ASN ASP ILE LEU LYS VAL GLU GLY VAL LYS SEQRES 5 A 109 SER ILE PHE HIS VAL MSE ASP PHE ILE SER VAL ASP LYS SEQRES 6 A 109 GLU ASN ASP ALA ASN TRP GLU THR VAL LEU PRO LYS VAL SEQRES 7 A 109 GLU ALA VAL PHE GLU HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 109 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 109 HOH HOH HOH HOH HOH MODEL 1 REMARK CONFORMATION 1 ENERGY 0.0000 REMARK FAMILY or FILE: 2FFM.pdb HETATM 1 N MSE A 1 30.580 8.663 2.573 1.00 66.86 N HETATM 2 CA MSE A 1 30.218 7.759 3.701 1.00 66.91 C HETATM 3 C MSE A 1 30.200 8.549 5.003 1.00 64.86 C HETATM 4 O MSE A 1 31.107 9.333 5.278 1.00 64.87 O HETATM 5 CB MSE A 1 31.226 6.617 3.787 1.00 70.63 C HETATM 6 CG MSE A 1 30.815 5.476 4.685 1.00 73.96 C HETATM 7 SE MSE A 1 31.915 3.961 4.286 1.00 80.87 HETATM 8 CE MSE A 1 30.836 3.194 2.879 1.00 78.46 C HETATM 9 N MSE A 1 30.830 7.069 6.391 1.00 66.86 N HETATM 10 CA MSE A 1 30.467 6.164 7.518 1.00 66.91 C HETATM 11 C MSE A 1 30.448 6.956 8.820 1.00 64.86 C HETATM 12 O MSE A 1 31.356 7.740 9.095 1.00 64.87 O HETATM 13 CB MSE A 1 31.475 5.023 7.605 1.00 70.63 C HETATM 14 CG MSE A 1 31.064 3.882 8.502 1.00 73.96 C HETATM 15 SE MSE A 1 32.164 2.366 8.104 1.00 80.87 HETATM 16 CE MSE A 1 31.085 1.601 6.697 1.00 78.46 C HETATM 17 N MSE A 1 31.625 9.568 -1.370 1.00 66.86 N HETATM 18 CA MSE A 1 31.263 8.663 -0.242 1.00 66.91 C HETATM 19 C MSE A 1 31.245 9.455 1.061 1.00 64.86 C HETATM 20 O MSE A 1 32.152 10.238 1.336 1.00 64.87 O HETATM 21 CB MSE A 1 32.271 7.523 -0.155 1.00 70.63 C HETATM 22 CG MSE A 1 31.860 6.380 0.742 1.00 73.96 C HETATM 23 SE MSE A 1 32.959 4.865 0.345 1.00 80.87 HETATM 24 CE MSE A 1 31.881 4.100 -1.062 1.00 78.46 C HETATM 25 N MSE A 1 2.681 1.732 -11.054 1.00 66.86 N HETATM 26 CA MSE A 1 2.319 0.828 -9.925 1.00 66.91 C HETATM 27 C MSE A 1 2.300 1.619 -8.623 1.00 64.86 C HETATM 28 O MSE A 1 3.207 2.402 -8.349 1.00 64.87 O HETATM 29 CB MSE A 1 3.326 -0.313 -9.839 1.00 70.63 C HETATM 30 CG MSE A 1 2.915 -1.455 -8.941 1.00 73.96 C HETATM 31 SE MSE A 1 4.016 -2.970 -9.340 1.00 80.87 HETATM 32 CE MSE A 1 2.936 -3.737 -10.747 1.00 78.46 C ATOM 33 N LYS A 2 1.263 1.397 -7.823 1.00 62.69 N ATOM 34 CA LYS A 2 1.093 2.111 -6.566 1.00 59.94 C ATOM 35 C LYS A 2 0.884 1.199 -5.361 1.00 58.02 C ATOM 36 O LYS A 2 0.254 0.145 -5.459 1.00 58.34 O ATOM 37 CB LYS A 2 -0.107 3.056 -6.687 1.00 60.53 C ATOM 38 CG LYS A 2 -0.378 3.898 -5.452 1.00 60.81 C ATOM 39 CD LYS A 2 -1.651 4.722 -5.582 1.00 58.63 C ATOM 40 CE LYS A 2 -2.897 3.862 -5.563 1.00 57.99 C ATOM 41 NZ LYS A 2 -4.112 4.708 -5.379 1.00 56.56 N ATOM 42 N ILE A 3 1.416 1.622 -4.220 1.00 55.64 N ATOM 43 CA ILE A 3 1.254 0.884 -2.977 1.00 51.38 C ATOM 44 C ILE A 3 -0.089 1.301 -2.398 1.00 49.36 C ATOM 45 O ILE A 3 -0.359 2.491 -2.256 1.00 48.81 O ATOM 46 CB ILE A 3 2.329 1.255 -1.956 1.00 51.45 C ATOM 47 CG1 ILE A 3 3.711 0.904 -2.508 1.00 50.89 C ATOM 48 CG2 ILE A 3 2.056 0.547 -0.642 1.00 50.43 C ATOM 49 CD1 ILE A 3 3.832 -0.534 -2.945 1.00 53.29 C ATOM 50 N ILE A 4 -0.925 0.321 -2.070 1.00 47.24 N ATOM 51 CA ILE A 4 -2.243 0.593 -1.507 1.00 44.93 C ATOM 52 C ILE A 4 -2.288 0.341 -0.002 1.00 41.23 C ATOM 53 O ILE A 4 -3.194 0.817 0.683 1.00 41.38 O ATOM 54 CB ILE A 4 -3.335 -0.271 -2.188 1.00 47.43 C ATOM 55 CG1 ILE A 4 -4.721 0.116 -1.658 1.00 48.80 C ATOM 56 CG2 ILE A 4 -3.079 -1.742 -1.913 1.00 47.70 C ATOM 57 CD1 ILE A 4 -5.883 -0.513 -2.436 1.00 49.22 C ATOM 58 N SER A 5 -1.303 -0.397 0.507 1.00 38.29 N ATOM 59 CA SER A 5 -1.248 -0.723 1.933 1.00 35.69 C ATOM 60 C SER A 5 0.089 -1.300 2.398 1.00 33.71 C ATOM 61 O SER A 5 0.686 -2.125 1.715 1.00 34.63 O ATOM 62 CB SER A 5 -2.368 -1.713 2.271 1.00 34.90 C ATOM 63 OG SER A 5 -2.168 -2.305 3.539 1.00 34.69 O ATOM 64 N ILE A 6 0.543 -0.856 3.568 1.00 31.37 N ATOM 65 CA ILE A 6 1.788 -1.320 4.175 1.00 31.60 C ATOM 66 C ILE A 6 1.434 -1.763 5.589 1.00 32.50 C ATOM 67 O ILE A 6 0.869 -0.988 6.366 1.00 31.52 O ATOM 68 CB ILE A 6 2.855 -0.186 4.254 1.00 31.70 C ATOM 69 CG1 ILE A 6 3.107 0.387 2.856 1.00 31.03 C ATOM 70 CG2 ILE A 6 4.164 -0.723 4.859 1.00 28.93 C ATOM 71 CD1 ILE A 6 4.173 1.452 2.792 1.00 31.43 C ATOM 72 N SER A 7 1.743 -3.008 5.931 1.00 33.25 N ATOM 73 CA SER A 7 1.397 -3.492 7.265 1.00 34.11 C ATOM 74 C SER A 7 2.511 -4.229 7.973 1.00 34.69 C ATOM 75 O SER A 7 3.602 -4.413 7.447 1.00 34.67 O ATOM 76 CB SER A 7 0.167 -4.392 7.190 1.00 31.06 C ATOM 77 OG SER A 7 -0.882 -3.744 6.503 1.00 34.80 O ATOM 78 N GLU A 8 2.208 -4.634 9.193 1.00 37.85 N ATOM 79 CA GLU A 8 3.143 -5.354 10.013 1.00 40.16 C ATOM 80 C GLU A 8 2.791 -6.825 9.847 1.00 41.28 C ATOM 81 O GLU A 8 1.634 -7.178 9.616 1.00 42.02 O ATOM 82 CB GLU A 8 2.975 -4.934 11.470 1.00 42.12 C ATOM 83 CG GLU A 8 4.187 -5.188 12.341 1.00 45.63 C ATOM 84 CD GLU A 8 5.314 -4.213 12.063 1.00 46.62 C ATOM 85 OE1 GLU A 8 5.115 -2.993 12.288 1.00 44.80 O ATOM 86 OE2 GLU A 8 6.396 -4.672 11.622 1.00 47.86 O ATOM 87 N THR A 9 3.783 -7.688 9.961 1.00 42.29 N ATOM 88 CA THR A 9 3.526 -9.104 9.812 1.00 43.18 C ATOM 89 C THR A 9 3.780 -9.774 11.162 1.00 43.05 C ATOM 90 O THR A 9 4.352 -9.161 12.066 1.00 41.75 O ATOM 91 CB THR A 9 4.457 -9.693 8.711 1.00 43.04 C ATOM 92 OG1 THR A 9 3.771 -10.738 8.017 1.00 45.03 O ATOM 93 CG2 THR A 9 5.734 -10.257 9.315 1.00 40.25 C ATOM 94 N PRO A 10 3.336 -11.028 11.325 1.00 43.97 N ATOM 95 CA PRO A 10 3.560 -11.724 12.593 1.00 45.36 C ATOM 96 C PRO A 10 5.045 -11.800 12.948 1.00 46.27 C ATOM 97 O PRO A 10 5.400 -12.155 14.066 1.00 47.16 O ATOM 98 CB PRO A 10 2.938 -13.099 12.351 1.00 44.35 C ATOM 99 CG PRO A 10 2.968 -13.241 10.848 1.00 45.66 C ATOM 100 CD PRO A 10 2.572 -11.875 10.396 1.00 43.51 C ATOM 101 N ASN A 11 5.908 -11.467 11.993 1.00 46.89 N ATOM 102 CA ASN A 11 7.339 -11.481 12.247 1.00 48.15 C ATOM 103 C ASN A 11 7.900 -10.059 12.200 1.00 48.11 C ATOM 104 O ASN A 11 7.237 -9.130 11.735 1.00 50.15 O ATOM 105 CB ASN A 11 8.067 -12.366 11.237 1.00 49.53 C ATOM 106 CG ASN A 11 9.495 -12.639 11.649 1.00 49.84 C ATOM 107 OD1 ASN A 11 9.738 -13.146 12.744 1.00 52.74 O ATOM 108 ND2 ASN A 11 10.447 -12.309 10.782 1.00 48.17 N ATOM 109 N HIS A 12 9.130 -9.889 12.663 1.00 46.30 N ATOM 110 CA HIS A 12 9.725 -8.559 12.708 1.00 45.27 C ATOM 111 C HIS A 12 10.525 -8.115 11.479 1.00 44.24 C ATOM 112 O HIS A 12 10.484 -6.938 11.096 1.00 43.80 O ATOM 113 CB HIS A 12 10.587 -8.451 13.973 1.00 44.46 C ATOM 114 CG HIS A 12 11.331 -7.158 14.087 1.00 44.56 C ATOM 115 ND1 HIS A 12 12.694 -7.076 13.948 1.00 46.41 N ATOM 116 CD2 HIS A 12 10.890 -5.891 14.281 1.00 46.28 C ATOM 117 CE1 HIS A 12 13.069 -5.807 14.049 1.00 48.69 C ATOM 118 NE2 HIS A 12 11.994 -5.073 14.250 1.00 47.09 N ATOM 119 N ASN A 13 11.245 -9.052 10.873 1.00 41.36 N ATOM 120 CA ASN A 13 12.068 -8.769 9.704 1.00 38.95 C ATOM 121 C ASN A 13 11.303 -8.816 8.388 1.00 38.27 C ATOM 122 O ASN A 13 11.904 -8.823 7.313 1.00 36.15 O ATOM 123 CB ASN A 13 13.231 -9.753 9.643 1.00 37.44 C ATOM 124 CG ASN A 13 14.192 -9.573 10.789 1.00 38.20 C ATOM 125 OD1 ASN A 13 14.498 -8.444 11.174 1.00 38.85 O ATOM 126 ND2 ASN A 13 14.683 -10.677 11.342 1.00 37.77 N ATOM 127 N THR A 14 9.977 -8.835 8.474 1.00 36.82 N ATOM 128 CA THR A 14 9.161 -8.903 7.280 1.00 34.95 C ATOM 129 C THR A 14 7.907 -8.040 7.360 1.00 34.92 C ATOM 130 O THR A 14 7.274 -7.936 8.411 1.00 34.75 O ATOM 131 CB THR A 14 8.810 -10.394 6.968 1.00 35.12 C ATOM 132 OG1 THR A 14 7.549 -10.481 6.299 1.00 35.81 O ATOM 133 CG2 THR A 14 8.798 -11.231 8.229 1.00 32.52 C HETATM 134 N MSE A 15 7.590 -7.375 6.249 1.00 33.55 N HETATM 135 CA MSE A 15 6.405 -6.518 6.157 1.00 32.43 C HETATM 136 C MSE A 15 5.630 -6.801 4.872 1.00 28.92 C HETATM 137 O MSE A 15 6.217 -7.030 3.820 1.00 25.13 O HETATM 138 CB MSE A 15 6.799 -5.040 6.214 1.00 37.30 C HETATM 139 CG MSE A 15 7.272 -4.586 7.579 1.00 44.26 C HETATM 140 SE MSE A 15 7.258 -2.666 7.751 1.00 56.20 HETATM 141 CE MSE A 15 5.393 -2.472 8.204 1.00 48.42 C ATOM 142 N LYS A 16 4.308 -6.790 4.971 1.00 27.96 N ATOM 143 CA LYS A 16 3.454 -7.057 3.826 1.00 27.05 C ATOM 144 C LYS A 16 3.026 -5.759 3.151 1.00 27.63 C ATOM 145 O LYS A 16 2.345 -4.922 3.749 1.00 26.88 O ATOM 146 CB LYS A 16 2.224 -7.849 4.273 1.00 26.06 C ATOM 147 CG LYS A 16 1.295 -8.252 3.148 1.00 27.61 C ATOM 148 CD LYS A 16 0.099 -9.033 3.670 1.00 30.62 C ATOM 149 CE LYS A 16 -0.887 -9.366 2.552 1.00 31.93 C ATOM 150 NZ LYS A 16 -2.086 -10.106 3.043 1.00 33.91 N ATOM 151 N ILE A 17 3.448 -5.602 1.900 1.00 27.02 N ATOM 152 CA ILE A 17 3.135 -4.436 1.094 1.00 26.77 C ATOM 153 C ILE A 17 2.132 -4.852 0.021 1.00 30.18 C ATOM 154 O ILE A 17 2.442 -5.672 -0.842 1.00 31.71 O ATOM 155 CB ILE A 17 4.411 -3.897 0.426 1.00 26.23 C ATOM 156 CG1 ILE A 17 5.433 -3.546 1.505 1.00 26.19 C ATOM 157 CG2 ILE A 17 4.090 -2.666 -0.433 1.00 25.51 C ATOM 158 CD1 ILE A 17 6.780 -3.094 0.959 1.00 23.80 C ATOM 159 N THR A 18 0.925 -4.303 0.079 1.00 32.02 N ATOM 160 CA THR A 18 -0.092 -4.641 -0.910 1.00 35.71 C ATOM 161 C THR A 18 -0.074 -3.647 -2.073 1.00 38.10 C ATOM 162 O THR A 18 -0.155 -2.441 -1.870 1.00 35.74 O ATOM 163 CB THR A 18 -1.488 -4.668 -0.268 1.00 35.65 C ATOM 164 OG1 THR A 18 -1.477 -5.569 0.847 1.00 39.04 O ATOM 165 CG2 THR A 18 -2.520 -5.142 -1.265 1.00 36.87 C ATOM 166 N LEU A 19 0.046 -4.162 -3.293 1.00 42.56 N ATOM 167 CA LEU A 19 0.078 -3.319 -4.483 1.00 45.42 C ATOM 168 C LEU A 19 -1.283 -3.280 -5.174 1.00 48.20 C ATOM 169 O LEU A 19 -2.158 -4.100 -4.891 1.00 47.89 O ATOM 170 CB LEU A 19 1.146 -3.819 -5.457 1.00 45.83 C ATOM 171 CG LEU A 19 2.536 -3.994 -4.832 1.00 46.47 C ATOM 172 CD1 LEU A 19 2.592 -5.345 -4.155 1.00 49.56 C ATOM 173 CD2 LEU A 19 3.626 -3.900 -5.879 1.00 47.58 C ATOM 174 N SER A 20 -1.457 -2.319 -6.075 1.00 52.06 N ATOM 175 CA SER A 20 -2.714 -2.174 -6.799 1.00 54.69 C ATOM 176 C SER A 20 -2.822 -3.227 -7.898 1.00 56.71 C ATOM 177 O SER A 20 -3.819 -3.957 -7.983 1.00 56.06 O ATOM 178 CB SER A 20 -2.826 -0.759 -7.395 1.00 55.23 C ATOM 179 OG SER A 20 -1.654 -0.366 -8.102 1.00 53.28 O ATOM 180 N GLU A 21 -1.783 -3.303 -8.726 1.00 58.16 N ATOM 181 CA GLU A 21 -1.725 -4.257 -9.829 1.00 59.19 C ATOM 182 C GLU A 21 -1.481 -5.668 -9.288 1.00 58.57 C ATOM 183 O GLU A 21 -0.450 -5.938 -8.670 1.00 56.92 O ATOM 184 CB GLU A 21 -0.605 -3.859 -10.797 1.00 61.14 C ATOM 185 CG GLU A 21 -0.854 -4.264 -12.234 1.00 65.47 C ATOM 186 CD GLU A 21 0.190 -3.706 -13.187 1.00 68.47 C ATOM 187 OE1 GLU A 21 0.396 -2.470 -13.192 1.00 69.91 O ATOM 188 OE2 GLU A 21 0.803 -4.500 -13.937 1.00 70.42 O ATOM 189 N SER A 22 -2.443 -6.556 -9.526 1.00 58.15 N ATOM 190 CA SER A 22 -2.368 -7.941 -9.066 1.00 56.33 C ATOM 191 C SER A 22 -1.590 -8.823 -10.043 1.00 55.31 C ATOM 192 O SER A 22 -1.393 -8.453 -11.201 1.00 54.31 O ATOM 193 CB SER A 22 -3.783 -8.495 -8.873 1.00 56.32 C ATOM 194 OG SER A 22 -3.757 -9.760 -8.248 1.00 54.16 O ATOM 195 N ARG A 23 -1.146 -9.986 -9.567 1.00 53.84 N ATOM 196 CA ARG A 23 -0.378 -10.932 -10.381 1.00 51.96 C ATOM 197 C ARG A 23 -1.307 -11.769 -11.269 1.00 50.96 C ATOM 198 O ARG A 23 -2.408 -12.142 -10.858 1.00 49.58 O ATOM 199 CB ARG A 23 0.431 -11.837 -9.455 1.00 50.53 C ATOM 200 CG ARG A 23 1.832 -12.130 -9.925 1.00 50.23 C ATOM 201 CD ARG A 23 2.717 -12.470 -8.734 1.00 49.64 C ATOM 202 NE ARG A 23 4.085 -12.786 -9.128 1.00 49.54 N ATOM 203 CZ ARG A 23 4.446 -13.906 -9.741 1.00 50.81 C ATOM 204 NH1 ARG A 23 3.538 -14.828 -10.034 1.00 52.43 N ATOM 205 NH2 ARG A 23 5.716 -14.099 -10.071 1.00 49.89 N ATOM 206 N GLU A 24 -0.864 -12.061 -12.487 1.00 50.58 N ATOM 207 CA GLU A 24 -1.674 -12.844 -13.424 1.00 50.58 C ATOM 208 C GLU A 24 -1.783 -14.316 -13.034 1.00 48.78 C ATOM 209 O GLU A 24 -2.875 -14.889 -13.057 1.00 47.61 O ATOM 210 CB GLU A 24 -1.104 -12.733 -14.837 1.00 51.44 C ATOM 211 CG GLU A 24 -1.903 -13.476 -15.889 1.00 53.98 C ATOM 212 CD GLU A 24 -1.549 -13.040 -17.298 1.00 57.33 C ATOM 213 OE1 GLU A 24 -2.036 -13.684 -18.257 1.00 58.24 O ATOM 214 OE2 GLU A 24 -0.789 -12.052 -17.448 1.00 57.83 O ATOM 215 N GLY A 25 -0.647 -14.915 -12.684 1.00 46.44 N ATOM 216 CA GLY A 25 -0.635 -16.306 -12.277 1.00 43.14 C ATOM 217 C GLY A 25 -1.008 -16.450 -10.817 1.00 41.60 C ATOM 218 O GLY A 25 -0.965 -15.486 -10.054 1.00 40.79 O HETATM 219 N MSE A 26 -1.387 -17.659 -10.422 1.00 42.28 N HETATM 220 CA MSE A 26 -1.770 -17.922 -9.036 1.00 42.41 C HETATM 221 C MSE A 26 -0.581 -18.402 -8.208 1.00 40.10 C HETATM 222 O MSE A 26 -0.675 -18.516 -6.984 1.00 39.63 O HETATM 223 CB MSE A 26 -2.868 -18.981 -8.979 1.00 45.88 C HETATM 224 CG MSE A 26 -4.109 -18.681 -9.792 1.00 51.15 C HETATM 225 SE MSE A 26 -4.867 -16.950 -9.462 1.00 64.59 HETATM 226 CE MSE A 26 -4.884 -16.948 -7.516 1.00 58.48 C ATOM 227 N THR A 27 0.534 -18.689 -8.873 1.00 37.18 N ATOM 228 CA THR A 27 1.712 -19.161 -8.168 1.00 37.10 C ATOM 229 C THR A 27 2.487 -18.005 -7.557 1.00 37.35 C ATOM 230 O THR A 27 2.267 -16.839 -7.892 1.00 39.01 O ATOM 231 CB THR A 27 2.663 -19.980 -9.090 1.00 36.68 C ATOM 232 OG1 THR A 27 3.191 -19.145 -10.130 1.00 36.01 O ATOM 233 CG2 THR A 27 1.929 -21.161 -9.694 1.00 34.33 C ATOM 234 N SER A 28 3.398 -18.338 -6.652 1.00 36.20 N ATOM 235 CA SER A 28 4.201 -17.337 -5.990 1.00 34.52 C ATOM 236 C SER A 28 5.629 -17.423 -6.494 1.00 36.41 C ATOM 237 O SER A 28 5.990 -18.362 -7.209 1.00 37.16 O ATOM 238 CB SER A 28 4.179 -17.562 -4.482 1.00 32.72 C ATOM 239 OG SER A 28 4.990 -18.667 -4.129 1.00 29.20 O ATOM 240 N ASP A 29 6.430 -16.427 -6.118 1.00 36.53 N ATOM 241 CA ASP A 29 7.838 -16.336 -6.491 1.00 37.04 C ATOM 242 C ASP A 29 8.608 -15.677 -5.351 1.00 36.93 C ATOM 243 O ASP A 29 8.146 -14.701 -4.769 1.00 37.23 O ATOM 244 CB ASP A 29 8.006 -15.490 -7.755 1.00 38.25 C ATOM 245 CG ASP A 29 7.822 -16.288 -9.036 1.00 38.58 C ATOM 246 OD1 ASP A 29 8.783 -16.963 -9.475 1.00 37.63 O ATOM 247 OD2 ASP A 29 6.714 -16.233 -9.607 1.00 37.90 O ATOM 248 N THR A 30 9.777 -16.221 -5.034 1.00 35.68 N ATOM 249 CA THR A 30 10.622 -15.679 -3.979 1.00 34.86 C ATOM 250 C THR A 30 11.939 -15.283 -4.629 1.00 34.79 C ATOM 251 O THR A 30 12.690 -16.133 -5.110 1.00 33.36 O ATOM 252 CB THR A 30 10.898 -16.714 -2.872 1.00 35.04 C ATOM 253 OG1 THR A 30 9.654 -17.211 -2.373 1.00 37.21 O ATOM 254 CG2 THR A 30 11.675 -16.079 -1.724 1.00 33.36 C ATOM 255 N TYR A 31 12.205 -13.981 -4.650 1.00 33.15 N ATOM 256 CA TYR A 31 13.417 -13.462 -5.255 1.00 32.30 C ATOM 257 C TYR A 31 14.415 -13.066 -4.194 1.00 33.47 C ATOM 258 O TYR A 31 14.117 -12.257 -3.321 1.00 33.51 O ATOM 259 CB TYR A 31 13.089 -12.252 -6.113 1.00 31.80 C ATOM 260 CG TYR A 31 11.890 -12.448 -7.003 1.00 31.09 C ATOM 261 CD1 TYR A 31 10.669 -11.859 -6.687 1.00 29.77 C ATOM 262 CD2 TYR A 31 11.994 -13.175 -8.193 1.00 31.56 C ATOM 263 CE1 TYR A 31 9.574 -11.969 -7.538 1.00 32.76 C ATOM 264 CE2 TYR A 31 10.908 -13.299 -9.057 1.00 34.16 C ATOM 265 CZ TYR A 31 9.700 -12.686 -8.724 1.00 34.45 C ATOM 266 OH TYR A 31 8.642 -12.760 -9.598 1.00 34.68 O ATOM 267 N THR A 32 15.611 -13.637 -4.281 1.00 36.10 N ATOM 268 CA THR A 32 16.663 -13.349 -3.318 1.00 37.54 C ATOM 269 C THR A 32 17.806 -12.543 -3.924 1.00 38.23 C ATOM 270 O THR A 32 18.599 -11.944 -3.201 1.00 37.73 O ATOM 271 CB THR A 32 17.229 -14.661 -2.708 1.00 37.43 C ATOM 272 OG1 THR A 32 17.728 -15.488 -3.761 1.00 39.30 O ATOM 273 CG2 THR A 32 16.148 -15.410 -1.947 1.00 33.95 C ATOM 274 N LYS A 33 17.881 -12.524 -5.252 1.00 39.53 N ATOM 275 CA LYS A 33 18.936 -11.799 -5.960 1.00 42.07 C ATOM 276 C LYS A 33 18.420 -11.203 -7.272 1.00 42.93 C ATOM 277 O LYS A 33 17.469 -11.715 -7.859 1.00 43.99 O ATOM 278 CB LYS A 33 20.110 -12.736 -6.256 1.00 43.01 C ATOM 279 CG LYS A 33 19.725 -14.033 -6.985 1.00 45.27 C ATOM 280 CD LYS A 33 20.951 -14.925 -7.256 1.00 45.96 C ATOM 281 CE LYS A 33 20.569 -16.313 -7.799 1.00 45.73 C ATOM 282 NZ LYS A 33 19.776 -17.145 -6.830 1.00 44.11 N ATOM 283 N VAL A 34 19.055 -10.135 -7.740 1.00 42.43 N ATOM 284 CA VAL A 34 18.618 -9.495 -8.974 1.00 43.05 C ATOM 285 C VAL A 34 19.170 -10.149 -10.240 1.00 43.82 C ATOM 286 O VAL A 34 20.299 -10.653 -10.256 1.00 44.83 O ATOM 287 CB VAL A 34 19.014 -8.002 -9.005 1.00 42.84 C ATOM 288 CG1 VAL A 34 18.630 -7.334 -7.691 1.00 43.78 C ATOM 289 CG2 VAL A 34 20.493 -7.854 -9.267 1.00 42.78 C ATOM 290 N ASP A 35 18.347 -10.153 -11.288 1.00 41.90 N ATOM 291 CA ASP A 35 18.729 -10.670 -12.598 1.00 41.40 C ATOM 292 C ASP A 35 17.674 -10.300 -13.627 1.00 41.18 C ATOM 293 O ASP A 35 16.500 -10.135 -13.309 1.00 40.60 O ATOM 294 CB ASP A 35 18.972 -12.186 -12.587 1.00 42.75 C ATOM 295 CG ASP A 35 17.710 -12.984 -12.468 1.00 43.15 C ATOM 296 OD1 ASP A 35 17.597 -14.021 -13.160 1.00 41.79 O ATOM 297 OD2 ASP A 35 16.840 -12.583 -11.672 1.00 44.45 O ATOM 298 N ASP A 36 18.121 -10.163 -14.866 1.00 42.36 N ATOM 299 CA ASP A 36 17.278 -9.755 -15.979 1.00 42.24 C ATOM 300 C ASP A 36 15.913 -10.434 -16.177 1.00 40.45 C ATOM 301 O ASP A 36 15.030 -9.845 -16.792 1.00 41.09 O ATOM 302 CB ASP A 36 18.090 -9.866 -17.264 1.00 45.84 C ATOM 303 CG ASP A 36 18.517 -11.286 -17.552 1.00 48.25 C ATOM 304 OD1 ASP A 36 19.280 -11.854 -16.743 1.00 52.50 O ATOM 305 OD2 ASP A 36 18.083 -11.839 -18.583 1.00 50.84 O ATOM 306 N SER A 37 15.729 -11.651 -15.670 1.00 36.92 N ATOM 307 CA SER A 37 14.454 -12.340 -15.848 1.00 35.08 C ATOM 308 C SER A 37 13.329 -11.797 -14.965 1.00 33.57 C ATOM 309 O SER A 37 12.169 -11.760 -15.383 1.00 35.69 O ATOM 310 CB SER A 37 14.606 -13.851 -15.613 1.00 34.45 C ATOM 311 OG SER A 37 14.964 -14.146 -14.278 1.00 35.24 O ATOM 312 N GLN A 38 13.661 -11.368 -13.755 1.00 30.68 N ATOM 313 CA GLN A 38 12.661 -10.844 -12.826 1.00 29.03 C ATOM 314 C GLN A 38 12.093 -9.502 -13.270 1.00 26.40 C ATOM 315 O GLN A 38 12.639 -8.847 -14.158 1.00 27.72 O ATOM 316 CB GLN A 38 13.293 -10.682 -11.440 1.00 27.55 C ATOM 317 CG GLN A 38 13.967 -11.932 -10.960 1.00 29.36 C ATOM 318 CD GLN A 38 14.805 -11.691 -9.740 1.00 31.07 C ATOM 319 OE1 GLN A 38 15.385 -10.616 -9.574 1.00 31.13 O ATOM 320 NE2 GLN A 38 14.901 -12.701 -8.884 1.00 28.62 N ATOM 321 N PRO A 39 10.965 -9.087 -12.671 1.00 24.46 N ATOM 322 CA PRO A 39 10.396 -7.790 -13.056 1.00 25.55 C ATOM 323 C PRO A 39 11.374 -6.675 -12.626 1.00 22.91 C ATOM 324 O PRO A 39 12.133 -6.846 -11.675 1.00 21.89 O ATOM 325 CB PRO A 39 9.084 -7.741 -12.267 1.00 24.87 C ATOM 326 CG PRO A 39 8.714 -9.181 -12.140 1.00 22.71 C ATOM 327 CD PRO A 39 10.030 -9.832 -11.807 1.00 23.17 C ATOM 328 N ALA A 40 11.347 -5.543 -13.319 1.00 22.56 N ATOM 329 CA ALA A 40 12.250 -4.441 -13.002 1.00 22.51 C ATOM 330 C ALA A 40 12.076 -3.891 -11.602 1.00 22.92 C ATOM 331 O ALA A 40 13.061 -3.720 -10.873 1.00 24.51 O ATOM 332 CB ALA A 40 12.087 -3.314 -14.008 1.00 22.30 C ATOM 333 N PHE A 41 10.838 -3.598 -11.212 1.00 21.90 N ATOM 334 CA PHE A 41 10.638 -3.043 -9.885 1.00 23.63 C ATOM 335 C PHE A 41 11.178 -4.022 -8.839 1.00 23.53 C ATOM 336 O PHE A 41 11.678 -3.602 -7.795 1.00 24.92 O ATOM 337 CB PHE A 41 9.156 -2.676 -9.644 1.00 23.49 C ATOM 338 CG PHE A 41 8.290 -3.827 -9.278 1.00 23.45 C ATOM 339 CD1 PHE A 41 7.681 -4.602 -10.263 1.00 24.62 C ATOM 340 CD2 PHE A 41 8.112 -4.165 -7.939 1.00 22.53 C ATOM 341 CE1 PHE A 41 6.893 -5.700 -9.920 1.00 24.76 C ATOM 342 CE2 PHE A 41 7.332 -5.255 -7.576 1.00 23.31 C ATOM 343 CZ PHE A 41 6.722 -6.033 -8.562 1.00 24.20 C ATOM 344 N ILE A 42 11.128 -5.319 -9.147 1.00 23.42 N ATOM 345 CA ILE A 42 11.635 -6.347 -8.238 1.00 24.51 C ATOM 346 C ILE A 42 13.155 -6.266 -8.038 1.00 27.06 C ATOM 347 O ILE A 42 13.654 -6.482 -6.924 1.00 28.41 O ATOM 348 CB ILE A 42 11.288 -7.762 -8.734 1.00 22.78 C ATOM 349 CG1 ILE A 42 9.768 -7.979 -8.682 1.00 22.46 C ATOM 350 CG2 ILE A 42 12.026 -8.790 -7.913 1.00 17.35 C ATOM 351 CD1 ILE A 42 9.184 -8.076 -7.282 1.00 24.02 C ATOM 352 N ASN A 43 13.897 -5.964 -9.104 1.00 26.18 N ATOM 353 CA ASN A 43 15.354 -5.845 -8.974 1.00 26.28 C ATOM 354 C ASN A 43 15.705 -4.543 -8.266 1.00 25.98 C ATOM 355 O ASN A 43 16.715 -4.457 -7.582 1.00 22.89 O ATOM 356 CB ASN A 43 16.049 -5.846 -10.345 1.00 25.32 C ATOM 357 CG ASN A 43 15.971 -7.181 -11.047 1.00 24.78 C ATOM 358 OD1 ASN A 43 15.936 -7.235 -12.280 1.00 21.78 O ATOM 359 ND2 ASN A 43 15.955 -8.267 -10.274 1.00 22.74 N ATOM 360 N ASP A 44 14.878 -3.520 -8.441 1.00 28.08 N ATOM 361 CA ASP A 44 15.188 -2.269 -7.787 1.00 30.75 C ATOM 362 C ASP A 44 15.007 -2.388 -6.290 1.00 30.35 C ATOM 363 O ASP A 44 15.768 -1.804 -5.530 1.00 32.07 O ATOM 364 CB ASP A 44 14.345 -1.127 -8.354 1.00 31.91 C ATOM 365 CG ASP A 44 14.758 -0.749 -9.778 1.00 34.65 C ATOM 366 OD1 ASP A 44 15.858 -1.159 -10.231 1.00 35.86 O ATOM 367 OD2 ASP A 44 13.988 -0.028 -10.448 1.00 36.30 O ATOM 368 N ILE A 45 14.021 -3.161 -5.859 1.00 30.01 N ATOM 369 CA ILE A 45 13.798 -3.335 -4.435 1.00 29.90 C ATOM 370 C ILE A 45 14.955 -4.120 -3.812 1.00 30.78 C ATOM 371 O ILE A 45 15.473 -3.737 -2.768 1.00 32.70 O ATOM 372 CB ILE A 45 12.446 -4.046 -4.170 1.00 28.93 C ATOM 373 CG1 ILE A 45 11.308 -3.154 -4.673 1.00 28.69 C ATOM 374 CG2 ILE A 45 12.282 -4.347 -2.684 1.00 25.32 C ATOM 375 CD1 ILE A 45 9.916 -3.708 -4.455 1.00 28.75 C ATOM 376 N LEU A 46 15.366 -5.208 -4.451 1.00 29.99 N ATOM 377 CA LEU A 46 16.478 -6.008 -3.939 1.00 30.86 C ATOM 378 C LEU A 46 17.780 -5.211 -3.772 1.00 29.97 C ATOM 379 O LEU A 46 18.545 -5.461 -2.849 1.00 27.37 O ATOM 380 CB LEU A 46 16.736 -7.200 -4.863 1.00 32.19 C ATOM 381 CG LEU A 46 15.878 -8.443 -4.657 1.00 32.58 C ATOM 382 CD1 LEU A 46 14.418 -8.061 -4.596 1.00 37.26 C ATOM 383 CD2 LEU A 46 16.135 -9.415 -5.799 1.00 34.48 C ATOM 384 N LYS A 47 18.024 -4.264 -4.673 1.00 30.34 N ATOM 385 CA LYS A 47 19.224 -3.441 -4.618 1.00 31.58 C ATOM 386 C LYS A 47 19.204 -2.487 -3.422 1.00 32.46 C ATOM 387 O LYS A 47 20.203 -1.817 -3.132 1.00 35.51 O ATOM 388 CB LYS A 47 19.380 -2.625 -5.908 1.00 32.46 C ATOM 389 CG LYS A 47 19.785 -3.423 -7.142 1.00 34.29 C ATOM 390 CD LYS A 47 19.847 -2.528 -8.380 1.00 36.37 C ATOM 391 CE LYS A 47 20.035 -3.362 -9.652 1.00 39.29 C ATOM 392 NZ LYS A 47 19.712 -2.597 -10.899 1.00 39.61 N ATOM 393 N VAL A 48 18.066 -2.411 -2.737 1.00 32.67 N ATOM 394 CA VAL A 48 17.936 -1.555 -1.561 1.00 32.12 C ATOM 395 C VAL A 48 18.707 -2.168 -0.400 1.00 32.27 C ATOM 396 O VAL A 48 18.500 -3.326 -0.051 1.00 31.05 O ATOM 397 CB VAL A 48 16.457 -1.386 -1.163 1.00 32.09 C ATOM 398 CG1 VAL A 48 16.354 -0.641 0.156 1.00 31.96 C ATOM 399 CG2 VAL A 48 15.722 -0.624 -2.252 1.00 31.76 C ATOM 400 N GLU A 49 19.618 -1.385 0.169 1.00 34.24 N ATOM 401 CA GLU A 49 20.451 -1.806 1.294 1.00 35.95 C ATOM 402 C GLU A 49 19.576 -2.219 2.469 1.00 36.10 C ATOM 403 O GLU A 49 18.867 -1.392 3.049 1.00 37.66 O ATOM 404 CB GLU A 49 21.364 -0.643 1.708 1.00 39.32 C ATOM 405 CG GLU A 49 22.139 -0.805 3.035 1.00 42.21 C ATOM 406 CD GLU A 49 23.549 -1.362 2.858 1.00 44.74 C ATOM 407 OE1 GLU A 49 24.322 -1.377 3.865 1.00 42.85 O ATOM 408 OE2 GLU A 49 23.877 -1.781 1.713 1.00 43.03 O ATOM 409 N GLY A 50 19.625 -3.499 2.817 1.00 35.72 N ATOM 410 CA GLY A 50 18.826 -3.977 3.927 1.00 34.48 C ATOM 411 C GLY A 50 17.770 -4.985 3.523 1.00 33.48 C ATOM 412 O GLY A 50 17.273 -5.741 4.359 1.00 34.29 O ATOM 413 N VAL A 51 17.403 -4.990 2.249 1.00 30.67 N ATOM 414 CA VAL A 51 16.417 -5.938 1.774 1.00 29.11 C ATOM 415 C VAL A 51 17.092 -7.292 1.643 1.00 29.76 C ATOM 416 O VAL A 51 18.142 -7.416 1.012 1.00 30.94 O ATOM 417 CB VAL A 51 15.847 -5.510 0.406 1.00 28.95 C ATOM 418 CG1 VAL A 51 14.947 -6.604 -0.158 1.00 23.32 C ATOM 419 CG2 VAL A 51 15.058 -4.208 0.567 1.00 27.85 C ATOM 420 N LYS A 52 16.493 -8.307 2.249 1.00 30.80 N ATOM 421 CA LYS A 52 17.049 -9.656 2.194 1.00 32.61 C ATOM 422 C LYS A 52 16.420 -10.470 1.055 1.00 31.05 C ATOM 423 O LYS A 52 17.130 -11.003 0.211 1.00 29.28 O ATOM 424 CB LYS A 52 16.837 -10.370 3.540 1.00 35.55 C ATOM 425 CG LYS A 52 17.264 -11.847 3.547 1.00 40.49 C ATOM 426 CD LYS A 52 18.781 -12.017 3.661 1.00 45.22 C ATOM 427 CE LYS A 52 19.205 -12.229 5.116 1.00 47.74 C ATOM 428 NZ LYS A 52 18.669 -11.153 6.009 1.00 49.08 N ATOM 429 N SER A 53 15.095 -10.573 1.044 1.00 31.57 N ATOM 430 CA SER A 53 14.404 -11.321 -0.003 1.00 32.89 C ATOM 431 C SER A 53 13.031 -10.722 -0.235 1.00 31.31 C ATOM 432 O SER A 53 12.604 -9.830 0.498 1.00 30.64 O ATOM 433 CB SER A 53 14.231 -12.793 0.387 1.00 34.49 C ATOM 434 OG SER A 53 13.108 -12.948 1.241 1.00 36.03 O ATOM 435 N ILE A 54 12.336 -11.243 -1.242 1.00 30.34 N ATOM 436 CA ILE A 54 11.000 -10.771 -1.590 1.00 29.59 C ATOM 437 C ILE A 54 10.075 -11.929 -1.938 1.00 28.43 C ATOM 438 O ILE A 54 10.415 -12.773 -2.757 1.00 29.13 O ATOM 439 CB ILE A 54 11.041 -9.816 -2.816 1.00 30.59 C ATOM 440 CG1 ILE A 54 11.907 -8.599 -2.500 1.00 29.28 C ATOM 441 CG2 ILE A 54 9.630 -9.370 -3.191 1.00 27.04 C ATOM 442 CD1 ILE A 54 11.392 -7.800 -1.331 1.00 34.91 C ATOM 443 N PHE A 55 8.914 -11.974 -1.298 1.00 28.95 N ATOM 444 CA PHE A 55 7.924 -13.003 -1.589 1.00 27.47 C ATOM 445 C PHE A 55 6.844 -12.274 -2.359 1.00 27.96 C ATOM 446 O PHE A 55 6.255 -11.330 -1.845 1.00 26.12 O ATOM 447 CB PHE A 55 7.326 -13.582 -0.308 1.00 25.59 C ATOM 448 CG PHE A 55 6.266 -14.630 -0.548 1.00 22.87 C ATOM 449 CD1 PHE A 55 6.582 -15.832 -1.173 1.00 20.06 C ATOM 450 CD2 PHE A 55 4.958 -14.432 -0.104 1.00 20.91 C ATOM 451 CE1 PHE A 55 5.615 -16.825 -1.344 1.00 21.33 C ATOM 452 CE2 PHE A 55 3.985 -15.418 -0.270 1.00 20.46 C ATOM 453 CZ PHE A 55 4.313 -16.617 -0.891 1.00 20.44 C ATOM 454 N HIS A 56 6.587 -12.715 -3.587 1.00 29.88 N ATOM 455 CA HIS A 56 5.592 -12.076 -4.439 1.00 30.92 C ATOM 456 C HIS A 56 4.484 -13.035 -4.857 1.00 31.70 C ATOM 457 O HIS A 56 4.747 -14.043 -5.511 1.00 32.98 O ATOM 458 CB HIS A 56 6.271 -11.519 -5.695 1.00 30.87 C ATOM 459 CG HIS A 56 5.367 -10.679 -6.542 1.00 30.27 C ATOM 460 ND1 HIS A 56 5.727 -10.233 -7.794 1.00 29.32 N ATOM 461 CD2 HIS A 56 4.131 -10.182 -6.305 1.00 31.13 C ATOM 462 CE1 HIS A 56 4.752 -9.495 -8.290 1.00 30.48 C ATOM 463 NE2 HIS A 56 3.770 -9.448 -7.406 1.00 31.97 N ATOM 464 N VAL A 57 3.243 -12.708 -4.503 1.00 32.23 N ATOM 465 CA VAL A 57 2.110 -13.564 -4.854 1.00 33.22 C ATOM 466 C VAL A 57 0.787 -12.816 -4.827 1.00 34.07 C ATOM 467 O VAL A 57 0.543 -12.033 -3.924 1.00 35.90 O ATOM 468 CB VAL A 57 2.010 -14.769 -3.900 1.00 31.93 C ATOM 469 CG1 VAL A 57 1.621 -14.307 -2.517 1.00 31.86 C ATOM 470 CG2 VAL A 57 1.012 -15.766 -4.442 1.00 33.04 C HETATM 471 N MSE A 58 -0.067 -13.059 -5.814 1.00 36.42 N HETATM 472 CA MSE A 58 -1.361 -12.392 -5.865 1.00 41.34 C HETATM 473 C MSE A 58 -1.206 -10.866 -6.007 1.00 41.79 C HETATM 474 O MSE A 58 -0.602 -10.389 -6.973 1.00 43.17 O HETATM 475 CB MSE A 58 -2.188 -12.747 -4.608 1.00 46.38 C HETATM 476 CG MSE A 58 -2.691 -14.217 -4.561 1.00 54.34 C HETATM 477 SE MSE A 58 -3.608 -14.781 -2.898 1.00 66.59 HETATM 478 CE MSE A 58 -2.159 -15.660 -1.974 1.00 62.17 C ATOM 479 N ASP A 59 -1.741 -10.104 -5.052 1.00 41.34 N ATOM 480 CA ASP A 59 -1.685 -8.635 -5.089 1.00 40.98 C ATOM 481 C ASP A 59 -0.740 -8.014 -4.057 1.00 39.97 C ATOM 482 O ASP A 59 -0.948 -6.875 -3.635 1.00 39.81 O ATOM 483 CB ASP A 59 -3.089 -8.061 -4.872 1.00 42.22 C ATOM 484 CG ASP A 59 -3.576 -8.224 -3.431 1.00 44.06 C ATOM 485 OD1 ASP A 59 -3.301 -9.281 -2.820 1.00 44.01 O ATOM 486 OD2 ASP A 59 -4.247 -7.304 -2.901 1.00 45.92 O ATOM 487 N PHE A 60 0.296 -8.745 -3.652 1.00 38.42 N ATOM 488 CA PHE A 60 1.212 -8.210 -2.642 1.00 35.70 C ATOM 489 C PHE A 60 2.589 -8.847 -2.630 1.00 32.96 C ATOM 490 O PHE A 60 2.774 -9.972 -3.088 1.00 33.79 O ATOM 491 CB PHE A 60 0.614 -8.375 -1.234 1.00 34.83 C ATOM 492 CG PHE A 60 0.591 -9.802 -0.747 1.00 34.10 C ATOM 493 CD1 PHE A 60 -0.533 -10.602 -0.938 1.00 35.11 C ATOM 494 CD2 PHE A 60 1.712 -10.363 -0.130 1.00 33.91 C ATOM 495 CE1 PHE A 60 -0.545 -11.936 -0.521 1.00 34.70 C ATOM 496 CE2 PHE A 60 1.711 -11.691 0.291 1.00 34.73 C ATOM 497 CZ PHE A 60 0.580 -12.486 0.092 1.00 34.92 C ATOM 498 N ILE A 61 3.550 -8.111 -2.089 1.00 29.23 N ATOM 499 CA ILE A 61 4.901 -8.616 -1.947 1.00 26.30 C ATOM 500 C ILE A 61 5.273 -8.505 -0.478 1.00 26.63 C ATOM 501 O ILE A 61 4.997 -7.497 0.173 1.00 27.47 O ATOM 502 CB ILE A 61 5.951 -7.819 -2.758 1.00 24.64 C ATOM 503 CG1 ILE A 61 5.933 -6.357 -2.349 1.00 27.96 C ATOM 504 CG2 ILE A 61 5.715 -7.991 -4.220 1.00 24.40 C ATOM 505 CD1 ILE A 61 7.032 -5.523 -3.022 1.00 29.23 C ATOM 506 N SER A 62 5.867 -9.561 0.059 1.00 26.54 N ATOM 507 CA SER A 62 6.312 -9.543 1.438 1.00 24.28 C ATOM 508 C SER A 62 7.824 -9.406 1.373 1.00 23.99 C ATOM 509 O SER A 62 8.543 -10.288 0.893 1.00 20.33 O ATOM 510 CB SER A 62 5.913 -10.825 2.161 1.00 23.77 C ATOM 511 OG SER A 62 4.572 -10.762 2.602 1.00 23.23 O ATOM 512 N VAL A 63 8.282 -8.262 1.850 1.00 23.13 N ATOM 513 CA VAL A 63 9.684 -7.918 1.860 1.00 26.60 C ATOM 514 C VAL A 63 10.324 -8.297 3.194 1.00 28.74 C ATOM 515 O VAL A 63 9.756 -8.036 4.252 1.00 31.34 O ATOM 516 CB VAL A 63 9.819 -6.406 1.613 1.00 25.55 C ATOM 517 CG1 VAL A 63 11.275 -5.990 1.596 1.00 26.31 C ATOM 518 CG2 VAL A 63 9.132 -6.051 0.306 1.00 23.06 C ATOM 519 N ASP A 64 11.490 -8.934 3.134 1.00 30.89 N ATOM 520 CA ASP A 64 12.231 -9.325 4.326 1.00 34.09 C ATOM 521 C ASP A 64 13.493 -8.472 4.385 1.00 34.93 C ATOM 522 O ASP A 64 14.235 -8.377 3.404 1.00 33.72 O ATOM 523 CB ASP A 64 12.645 -10.804 4.287 1.00 36.61 C ATOM 524 CG ASP A 64 11.470 -11.755 4.416 1.00 38.89 C ATOM 525 OD1 ASP A 64 10.657 -11.601 5.344 1.00 40.96 O ATOM 526 OD2 ASP A 64 11.367 -12.679 3.588 1.00 43.28 O ATOM 527 N LYS A 65 13.730 -7.861 5.539 1.00 36.13 N ATOM 528 CA LYS A 65 14.897 -7.018 5.738 1.00 37.13 C ATOM 529 C LYS A 65 15.992 -7.819 6.418 1.00 38.87 C ATOM 530 O LYS A 65 15.766 -8.948 6.848 1.00 38.11 O ATOM 531 CB LYS A 65 14.536 -5.821 6.617 1.00 35.84 C ATOM 532 CG LYS A 65 14.294 -6.181 8.080 1.00 36.37 C ATOM 533 CD LYS A 65 14.075 -4.930 8.928 1.00 35.14 C ATOM 534 CE LYS A 65 14.026 -5.250 10.419 1.00 33.41 C ATOM 535 NZ LYS A 65 15.310 -5.823 10.900 1.00 33.71 N ATOM 536 N GLU A 66 17.179 -7.229 6.503 1.00 41.63 N ATOM 537 CA GLU A 66 18.305 -7.866 7.167 1.00 45.46 C ATOM 538 C GLU A 66 18.056 -7.715 8.665 1.00 46.50 C ATOM 539 O GLU A 66 17.490 -6.712 9.103 1.00 46.43 O ATOM 540 CB GLU A 66 19.613 -7.169 6.780 1.00 48.25 C ATOM 541 CG GLU A 66 19.998 -7.319 5.317 1.00 51.72 C ATOM 542 CD GLU A 66 20.438 -8.729 4.975 1.00 54.17 C ATOM 543 OE1 GLU A 66 20.688 -9.014 3.779 1.00 55.49 O ATOM 544 OE2 GLU A 66 20.540 -9.557 5.910 1.00 54.55 O ATOM 545 N ASN A 67 18.469 -8.707 9.445 1.00 48.15 N ATOM 546 CA ASN A 67 18.280 -8.674 10.896 1.00 50.13 C ATOM 547 C ASN A 67 18.896 -7.436 11.538 1.00 51.26 C ATOM 548 O ASN A 67 18.385 -6.918 12.535 1.00 52.68 O ATOM 549 CB ASN A 67 18.887 -9.920 11.543 1.00 50.98 C ATOM 550 CG ASN A 67 18.731 -9.925 13.059 1.00 53.68 C ATOM 551 OD1 ASN A 67 17.611 -9.976 13.582 1.00 54.68 O ATOM 552 ND2 ASN A 67 19.856 -9.865 13.775 1.00 52.53 N ATOM 553 N ASP A 68 19.992 -6.962 10.962 1.00 50.53 N ATOM 554 CA ASP A 68 20.670 -5.796 11.491 1.00 51.48 C ATOM 555 C ASP A 68 20.121 -4.470 10.966 1.00 49.01 C ATOM 556 O ASP A 68 20.451 -3.411 11.495 1.00 49.52 O ATOM 557 CB ASP A 68 22.165 -5.898 11.193 1.00 55.53 C ATOM 558 CG ASP A 68 22.767 -7.206 11.689 1.00 60.48 C ATOM 559 OD1 ASP A 68 22.361 -8.274 11.177 1.00 63.35 O ATOM 560 OD2 ASP A 68 23.642 -7.171 12.589 1.00 62.69 O ATOM 561 N ALA A 69 19.283 -4.523 9.936 1.00 45.59 N ATOM 562 CA ALA A 69 18.719 -3.309 9.368 1.00 42.75 C ATOM 563 C ALA A 69 17.410 -2.917 10.045 1.00 41.54 C ATOM 564 O ALA A 69 16.784 -3.722 10.733 1.00 40.28 O ATOM 565 CB ALA A 69 18.500 -3.490 7.876 1.00 41.43 C ATOM 566 N ASN A 70 17.010 -1.664 9.846 1.00 40.11 N ATOM 567 CA ASN A 70 15.770 -1.149 10.415 1.00 39.67 C ATOM 568 C ASN A 70 14.841 -0.608 9.329 1.00 39.12 C ATOM 569 O ASN A 70 15.283 0.016 8.369 1.00 39.80 O ATOM 570 CB ASN A 70 16.058 -0.037 11.419 1.00 40.07 C ATOM 571 CG ASN A 70 16.829 1.106 10.806 1.00 39.37 C ATOM 572 OD1 ASN A 70 18.056 1.112 10.832 1.00 38.54 O ATOM 573 ND2 ASN A 70 16.115 2.073 10.230 1.00 38.84 N ATOM 574 N TRP A 71 13.545 -0.823 9.505 1.00 38.35 N ATOM 575 CA TRP A 71 12.566 -0.376 8.535 1.00 36.99 C ATOM 576 C TRP A 71 12.489 1.121 8.325 1.00 38.16 C ATOM 577 O TRP A 71 12.095 1.568 7.253 1.00 36.75 O ATOM 578 CB TRP A 71 11.199 -0.920 8.919 1.00 36.69 C ATOM 579 CG TRP A 71 11.104 -2.398 8.756 1.00 35.10 C ATOM 580 CD1 TRP A 71 11.025 -3.337 9.747 1.00 35.14 C ATOM 581 CD2 TRP A 71 11.041 -3.115 7.518 1.00 34.21 C ATOM 582 NE1 TRP A 71 10.905 -4.596 9.200 1.00 34.63 N ATOM 583 CE2 TRP A 71 10.907 -4.489 7.832 1.00 34.19 C ATOM 584 CE3 TRP A 71 11.073 -2.730 6.167 1.00 33.28 C ATOM 585 CZ2 TRP A 71 10.811 -5.481 6.848 1.00 33.12 C ATOM 586 CZ3 TRP A 71 10.977 -3.724 5.184 1.00 31.45 C ATOM 587 CH2 TRP A 71 10.843 -5.080 5.536 1.00 30.80 C ATOM 588 N GLU A 72 12.849 1.893 9.352 1.00 41.11 N ATOM 589 CA GLU A 72 12.829 3.356 9.271 1.00 41.75 C ATOM 590 C GLU A 72 13.704 3.845 8.105 1.00 41.51 C ATOM 591 O GLU A 72 13.435 4.886 7.513 1.00 43.21 O ATOM 592 CB GLU A 72 13.355 3.984 10.573 1.00 43.25 C ATOM 593 CG GLU A 72 12.533 3.737 11.845 1.00 46.91 C ATOM 594 CD GLU A 72 12.667 2.326 12.412 1.00 49.09 C ATOM 595 OE1 GLU A 72 13.799 1.804 12.497 1.00 52.25 O ATOM 596 OE2 GLU A 72 11.637 1.743 12.804 1.00 49.45 O ATOM 597 N THR A 73 14.751 3.090 7.784 1.00 40.45 N ATOM 598 CA THR A 73 15.650 3.461 6.694 1.00 41.09 C ATOM 599 C THR A 73 15.420 2.686 5.392 1.00 39.69 C ATOM 600 O THR A 73 15.705 3.197 4.308 1.00 40.08 O ATOM 601 CB THR A 73 17.135 3.276 7.100 1.00 43.47 C ATOM 602 OG1 THR A 73 17.976 3.572 5.977 1.00 43.69 O ATOM 603 CG2 THR A 73 17.396 1.847 7.539 1.00 45.05 C ATOM 604 N VAL A 74 14.913 1.460 5.510 1.00 37.45 N ATOM 605 CA VAL A 74 14.652 0.597 4.356 1.00 34.01 C ATOM 606 C VAL A 74 13.309 0.862 3.668 1.00 33.75 C ATOM 607 O VAL A 74 13.246 0.969 2.440 1.00 32.39 O ATOM 608 CB VAL A 74 14.705 -0.912 4.760 1.00 33.42 C ATOM 609 CG1 VAL A 74 14.354 -1.803 3.563 1.00 31.64 C ATOM 610 CG2 VAL A 74 16.080 -1.263 5.289 1.00 31.93 C ATOM 611 N LEU A 75 12.248 0.986 4.461 1.00 33.72 N ATOM 612 CA LEU A 75 10.903 1.203 3.923 1.00 35.49 C ATOM 613 C LEU A 75 10.796 2.393 2.975 1.00 36.88 C ATOM 614 O LEU A 75 10.184 2.293 1.909 1.00 37.81 O ATOM 615 CB LEU A 75 9.878 1.349 5.067 1.00 34.74 C ATOM 616 CG LEU A 75 8.437 0.935 4.750 1.00 33.16 C ATOM 617 CD1 LEU A 75 8.462 -0.482 4.210 1.00 34.40 C ATOM 618 CD2 LEU A 75 7.548 1.017 5.976 1.00 31.15 C ATOM 619 N PRO A 76 11.391 3.538 3.342 1.00 37.92 N ATOM 620 CA PRO A 76 11.304 4.700 2.455 1.00 38.17 C ATOM 621 C PRO A 76 11.977 4.469 1.110 1.00 38.48 C ATOM 622 O PRO A 76 11.481 4.898 0.062 1.00 37.12 O ATOM 623 CB PRO A 76 11.970 5.804 3.271 1.00 38.08 C ATOM 624 CG PRO A 76 12.932 5.056 4.139 1.00 39.00 C ATOM 625 CD PRO A 76 12.115 3.879 4.579 1.00 37.88 C ATOM 626 N LYS A 77 13.116 3.787 1.136 1.00 39.30 N ATOM 627 CA LYS A 77 13.819 3.514 -0.110 1.00 40.34 C ATOM 628 C LYS A 77 13.020 2.487 -0.906 1.00 41.26 C ATOM 629 O LYS A 77 13.021 2.503 -2.138 1.00 43.00 O ATOM 630 CB LYS A 77 15.231 2.997 0.173 1.00 39.78 C ATOM 631 CG LYS A 77 16.113 3.978 0.917 1.00 39.77 C ATOM 632 CD LYS A 77 17.439 3.336 1.255 1.00 42.55 C ATOM 633 CE LYS A 77 18.280 4.191 2.190 1.00 42.23 C ATOM 634 NZ LYS A 77 19.512 3.445 2.603 1.00 41.73 N ATOM 635 N VAL A 78 12.323 1.605 -0.196 1.00 40.40 N ATOM 636 CA VAL A 78 11.520 0.592 -0.850 1.00 39.79 C ATOM 637 C VAL A 78 10.340 1.216 -1.571 1.00 40.30 C ATOM 638 O VAL A 78 10.020 0.826 -2.689 1.00 41.24 O ATOM 639 CB VAL A 78 10.993 -0.439 0.153 1.00 38.99 C ATOM 640 CG1 VAL A 78 9.990 -1.357 -0.529 1.00 35.18 C ATOM 641 CG2 VAL A 78 12.151 -1.243 0.718 1.00 38.18 C ATOM 642 N GLU A 79 9.698 2.183 -0.931 1.00 39.75 N ATOM 643 CA GLU A 79 8.555 2.852 -1.531 1.00 40.63 C ATOM 644 C GLU A 79 9.029 3.801 -2.616 1.00 40.15 C ATOM 645 O GLU A 79 8.298 4.094 -3.554 1.00 40.62 O ATOM 646 CB GLU A 79 7.774 3.620 -0.460 1.00 41.48 C ATOM 647 CG GLU A 79 6.500 4.293 -0.959 1.00 44.28 C ATOM 648 CD GLU A 79 6.739 5.691 -1.505 1.00 46.23 C ATOM 649 OE1 GLU A 79 5.776 6.316 -2.010 1.00 46.80 O ATOM 650 OE2 GLU A 79 7.890 6.174 -1.424 1.00 48.42 O ATOM 651 N ALA A 80 10.263 4.277 -2.489 1.00 40.45 N ATOM 652 CA ALA A 80 10.830 5.197 -3.466 1.00 40.17 C ATOM 653 C ALA A 80 10.939 4.544 -4.845 1.00 40.22 C ATOM 654 O ALA A 80 10.982 5.228 -5.871 1.00 39.71 O ATOM 655 CB ALA A 80 12.198 5.670 -3.002 1.00 39.36 C ATOM 656 N VAL A 81 10.991 3.217 -4.859 1.00 40.16 N ATOM 657 CA VAL A 81 11.087 2.454 -6.095 1.00 39.16 C ATOM 658 C VAL A 81 9.843 2.681 -6.957 1.00 37.69 C ATOM 659 O VAL A 81 9.951 2.876 -8.163 1.00 35.11 O ATOM 660 CB VAL A 81 11.246 0.940 -5.786 1.00 39.23 C ATOM 661 CG1 VAL A 81 11.209 0.119 -7.069 1.00 39.09 C ATOM 662 CG2 VAL A 81 12.547 0.704 -5.038 1.00 38.46 C ATOM 663 N PHE A 82 8.667 2.668 -6.340 1.00 37.55 N ATOM 664 CA PHE A 82 7.431 2.873 -7.089 1.00 39.85 C ATOM 665 C PHE A 82 7.308 4.333 -7.516 1.00 44.19 C ATOM 666 O PHE A 82 6.424 4.703 -8.286 1.00 45.22 O ATOM 667 CB PHE A 82 6.239 2.428 -6.240 1.00 36.57 C ATOM 668 CG PHE A 82 6.291 0.970 -5.862 1.00 33.37 C ATOM 669 CD1 PHE A 82 5.918 -0.015 -6.775 1.00 30.86 C ATOM 670 CD2 PHE A 82 6.781 0.576 -4.623 1.00 31.59 C ATOM 671 CE1 PHE A 82 6.036 -1.378 -6.460 1.00 30.41 C ATOM 672 CE2 PHE A 82 6.905 -0.785 -4.299 1.00 32.05 C ATOM 673 CZ PHE A 82 6.531 -1.762 -5.223 1.00 29.42 C ATOM 674 N GLU A 83 8.229 5.154 -7.023 1.00 48.39 N ATOM 675 CA GLU A 83 8.262 6.566 -7.358 1.00 51.25 C ATOM 676 C GLU A 83 6.956 7.250 -7.030 1.00 53.70 C ATOM 677 O GLU A 83 6.733 7.526 -5.825 1.00 55.90 O ATOM 678 CB GLU A 83 8.571 6.743 -8.845 1.00 50.39 C ATOM 679 CG GLU A 83 10.051 6.730 -9.168 1.00 52.06 C ATOM 680 CD GLU A 83 10.317 6.299 -10.586 1.00 52.69 C ATOM 681 OE1 GLU A 83 10.484 5.071 -10.812 1.00 51.71 O ATOM 682 OE2 GLU A 83 10.338 7.188 -11.473 1.00 52.13 O HETATM 683 O HOH A 92 -3.354 4.211 -1.827 1.00 28.27 O HETATM 684 O HOH A 93 3.467 4.338 -4.251 1.00 31.72 O HETATM 685 O HOH A 94 5.664 -12.802 8.111 1.00 15.85 O HETATM 686 O HOH A 95 -1.958 -1.129 7.258 1.00 19.67 O HETATM 687 O HOH A 96 1.581 -6.155 14.712 1.00 39.56 O HETATM 688 O HOH A 97 18.979 -3.007 15.118 1.00 62.60 O HETATM 689 O HOH A 98 15.425 -3.597 13.891 1.00 29.36 O HETATM 690 O HOH A 99 4.656 -12.377 16.573 1.00 31.22 O HETATM 691 O HOH A 100 2.401 -13.267 -13.423 1.00 21.78 O HETATM 692 O HOH A 101 2.135 -11.991 -15.628 1.00 49.62 O HETATM 693 O HOH A 102 7.548 -18.920 -3.820 1.00 34.99 O HETATM 694 O HOH A 103 11.979 -17.944 -8.200 1.00 30.02 O HETATM 695 O HOH A 104 13.863 -15.589 -10.237 1.00 28.18 O HETATM 696 O HOH A 105 16.667 -14.460 -6.925 1.00 19.63 O HETATM 697 O HOH A 106 21.766 -17.009 -4.839 1.00 65.47 O HETATM 698 O HOH A 107 15.951 -4.481 -13.814 1.00 23.11 O HETATM 699 O HOH A 108 16.342 -16.630 -14.107 1.00 44.77 O HETATM 700 O HOH A 109 19.726 1.255 -0.703 1.00 36.20 O HETATM 701 O HOH A 110 21.347 4.648 3.832 1.00 47.52 O HETATM 702 O HOH A 111 20.872 1.928 5.615 1.00 57.61 O HETATM 703 O HOH A 112 20.090 -11.484 7.891 1.00 25.17 O HETATM 704 O HOH A 113 23.726 -5.760 15.755 1.00 26.54 O HETATM 705 O HOH A 114 21.816 -5.866 17.345 1.00 38.98 O HETATM 706 O HOH A 115 6.870 -15.127 16.945 1.00 48.45 O HETATM 707 O HOH A 116 24.299 -9.944 11.688 1.00 50.64 O HETATM 708 O HOH A 117 15.832 1.886 14.167 1.00 24.53 O TER 709 HOH A 117 ENDMDL MASTER END