HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-JUN-04 1TTZ TITLE X-RAY STRUCTURE OF NORTHEAST STRUCTURAL GENOMICS TARGET TITLE 2 PROTEIN XCR50 FROM X. CAMPESTRIS COMPND MOL_ID: 1; COMPND 2 MOLECULE: CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS CAMPESTRIS; SOURCE 3 ORGANISM_TAXID: 339; SOURCE 4 STRAIN: ATCC33913; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) KEYWDS STRUCTURAL GENOMICS, UNKNOWN FUNCTION, PSI, PROTEIN KEYWDS 2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS KEYWDS 3 CONSORTIUM, NESG EXPDTA X-RAY DIFFRACTION AUTHOR A.P.KUZIN,S.M.VOROBIEV,I.LEE,T.B.ACTON,C.K.HO,B.COOPER,L.- AUTHOR 2 C.MA,R.XIAO,G.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST AUTHOR 3 STRUCTURAL GENOMICS CONSORTIUM (NESG) REVDAT 4 24-FEB-09 1TTZ 1 VERSN REVDAT 3 24-OCT-06 1TTZ 1 KEYWDS AUTHOR REMARK MASTER REVDAT 2 27-JUL-04 1TTZ 1 AUTHOR REVDAT 1 13-JUL-04 1TTZ 0 JRNL AUTH A.P.KUZIN,S.M.VOROBIEV,I.LEE,W.EDSTROM,T.B.ACTON, JRNL AUTH 2 C.K.HO,B.COOPER,L.-C.MA,R.XIAO,G.MONTELIONE,L.TONG, JRNL AUTH 3 J.F.HUNT JRNL TITL X-RAY STRUCTURE OF NORTHEAST STRUCTURAL GENOMICS JRNL TITL 2 TARGET PROTEIN XCR50 FROM X. CAMPESTRIS JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.11 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.11 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 26.71 REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 202406.730 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 92.9 REMARK 3 NUMBER OF REFLECTIONS : 8998 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) : 0.189 REMARK 3 FREE R VALUE : 0.212 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.300 REMARK 3 FREE R VALUE TEST SET COUNT : 482 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.010 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.10 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.23 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 78.10 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1155 REMARK 3 BIN R VALUE (WORKING SET) : 0.2060 REMARK 3 BIN FREE R VALUE : 0.2210 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 7.50 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 93 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.023 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 589 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 109 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 14.40 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 15.20 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.47300 REMARK 3 B22 (A**2) : 0.47300 REMARK 3 B33 (A**2) : -0.94700 REMARK 3 B12 (A**2) : -1.14600 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) : 0.22 REMARK 3 ESD FROM SIGMAA (A) : 0.17 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) : 0.28 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.12 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.006 REMARK 3 BOND ANGLES (DEGREES) : 1.30 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 22.60 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.82 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.541 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.482 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 2.307 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.167 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.35 REMARK 3 BSOL : 48.34 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : DNA-RNA_REP.PARAM REMARK 3 PARAMETER FILE 3 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 4 : ION.PARAM REMARK 3 PARAMETER FILE 5 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : DNA-RNA.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : ION.TOP REMARK 3 TOPOLOGY FILE 5 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TTZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JUN-04. REMARK 100 THE RCSB ID CODE IS RCSB022899. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 07-JUN-04; 17-MAY-04 REMARK 200 TEMPERATURE (KELVIN) : 100; 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y; N REMARK 200 RADIATION SOURCE : NSLS; ROTATING ANODE REMARK 200 BEAMLINE : X4A; NULL REMARK 200 X-RAY GENERATOR MODEL : NULL; COLUMBIA UNIVERSITY REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M; NULL REMARK 200 WAVELENGTH OR RANGE (A) : 0.97896; 1.5418 REMARK 200 MONOCHROMATOR : NULL; NULL REMARK 200 OPTICS : NULL; NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD; IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4; RIGAKU RAXIS REMARK 200 IV REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 12147 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800 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 (%) : 79.8 REMARK 200 DATA REDUNDANCY : 3.100 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.04500 REMARK 200 FOR THE DATA SET : 23.9800 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.86 REMARK 200 COMPLETENESS FOR SHELL (%) : 31.6 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.21100 REMARK 200 FOR SHELL : 3.300 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIRAS REMARK 200 SOFTWARE USED: SOLVE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 43.60 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M HEPES, 0.1M NACL, 1.6M (NH4) REMARK 280 2SO4, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 -X,-Y,Z+1/2 REMARK 290 5555 Y,-X+Y,Z+1/6 REMARK 290 6555 X-Y,X,Z+5/6 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 26.02867 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 13.01433 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 19.52150 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 6.50717 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 32.53583 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 MSE A 1 REMARK 465 HIS A 77 REMARK 465 ALA A 78 REMARK 465 LEU A 79 REMARK 465 GLU A 80 REMARK 465 HIS A 81 REMARK 465 HIS A 82 REMARK 465 HIS A 83 REMARK 465 HIS A 84 REMARK 465 HIS A 85 REMARK 465 HIS A 86 REMARK 465 HIS A 87 REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH A 162 DISTANCE = 10.00 ANGSTROMS REMARK 525 HOH A 180 DISTANCE = 8.78 ANGSTROMS REMARK 525 HOH A 188 DISTANCE = 8.46 ANGSTROMS REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: XCR50 RELATED DB: TARGETDB DBREF 1TTZ A 1 78 UNP Q8P6W3 Q8P6W3_XANCP 1 78 SEQADV 1TTZ MSE A 1 UNP Q8P6W3 MET 1 MODIFIED RESIDUE SEQADV 1TTZ MSE A 55 UNP Q8P6W3 MET 55 MODIFIED RESIDUE SEQADV 1TTZ LEU A 79 UNP Q8P6W3 CLONING ARTIFACT SEQADV 1TTZ GLU A 80 UNP Q8P6W3 CLONING ARTIFACT SEQADV 1TTZ HIS A 81 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 82 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 83 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 84 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 85 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 86 UNP Q8P6W3 EXPRESSION TAG SEQADV 1TTZ HIS A 87 UNP Q8P6W3 EXPRESSION TAG SEQRES 1 A 87 MSE ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU SEQRES 2 A 87 CYS ASP GLN ALA VAL GLU ALA LEU ALA GLN ALA ARG ALA SEQRES 3 A 87 GLY ALA PHE PHE SER VAL PHE ILE ASP ASP ASP ALA ALA SEQRES 4 A 87 LEU GLU SER ALA TYR GLY LEU ARG VAL PRO VAL LEU ARG SEQRES 5 A 87 ASP PRO MSE GLY ARG GLU LEU ASP TRP PRO PHE ASP ALA SEQRES 6 A 87 PRO ARG LEU ARG ALA TRP LEU ASP ALA ALA PRO HIS ALA SEQRES 7 A 87 LEU GLU HIS HIS HIS HIS HIS HIS HIS MODRES 1TTZ MSE A 55 MET SELENOMETHIONINE HET MSE A 55 8 HETNAM MSE SELENOMETHIONINE FORMUL 1 MSE C5 H11 N O2 SE FORMUL 2 HOH *109(H2 O) HELIX 1 1 CYS A 11 ALA A 24 1 14 HELIX 2 2 ASP A 37 GLY A 45 1 9 HELIX 3 3 ASP A 64 ALA A 74 1 11 SHEET 1 A 4 PHE A 29 PHE A 33 0 SHEET 2 A 4 LEU A 3 GLN A 7 1 N LEU A 3 O PHE A 30 SHEET 3 A 4 VAL A 50 ARG A 52 -1 O VAL A 50 N TYR A 6 SHEET 4 A 4 GLU A 58 ASP A 60 -1 O LEU A 59 N LEU A 51 LINK C PRO A 54 N MSE A 55 1555 1555 1.33 LINK C MSE A 55 N GLY A 56 1555 1555 1.33 CISPEP 1 VAL A 48 PRO A 49 0 0.01 CISPEP 2 TRP A 61 PRO A 62 0 0.03 CISPEP 3 ALA A 75 PRO A 76 0 -0.18 CRYST1 61.690 61.690 39.043 90.00 90.00 120.00 P 65 6 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 0.016210 0.009359 0.000000 0.00000 SCALE2 0.000000 0.018718 0.000000 0.00000 SCALE3 0.000000 0.000000 0.025613 0.00000 REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 1TTZ.PDB, MODEL/S 1 1TTZ.PDB REMARK PdbStat -- SEQRES 1 A 184 ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU CYS SEQRES 2 A 184 ASP GLN ALA VAL GLU ALA LEU ALA GLN ALA ARG ALA GLY SEQRES 3 A 184 ALA PHE PHE SER VAL PHE ILE ASP ASP ASP ALA ALA LEU SEQRES 4 A 184 GLU SER ALA TYR GLY LEU ARG VAL PRO VAL LEU ARG ASP SEQRES 5 A 184 PRO MSE GLY ARG GLU LEU ASP TRP PRO PHE ASP ALA PRO SEQRES 6 A 184 ARG LEU ARG ALA TRP LEU ASP ALA ALA PRO HOH HOH HOH SEQRES 7 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 184 HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 1TTZ.PDB, MODEL/S 1 1TTZ.PDB REMARK PdbStat -- SEQRES 1 A 184 ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU CYS SEQRES 2 A 184 ASP GLN ALA VAL GLU ALA LEU ALA GLN ALA ARG ALA GLY SEQRES 3 A 184 ALA PHE PHE SER VAL PHE ILE ASP ASP ASP ALA ALA LEU SEQRES 4 A 184 GLU SER ALA TYR GLY LEU ARG VAL PRO VAL LEU ARG ASP SEQRES 5 A 184 PRO MSE GLY ARG GLU LEU ASP TRP PRO PHE ASP ALA PRO SEQRES 6 A 184 ARG LEU ARG ALA TRP LEU ASP ALA ALA PRO HOH HOH HOH SEQRES 7 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 184 HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 1TTZ.PDB, MODEL/S 1 1TTZ.PDB REMARK PdbStat -- SEQRES 1 A 184 ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU CYS SEQRES 2 A 184 ASP GLN ALA VAL GLU ALA LEU ALA GLN ALA ARG ALA GLY SEQRES 3 A 184 ALA PHE PHE SER VAL PHE ILE ASP ASP ASP ALA ALA LEU SEQRES 4 A 184 GLU SER ALA TYR GLY LEU ARG VAL PRO VAL LEU ARG ASP SEQRES 5 A 184 PRO MSE GLY ARG GLU LEU ASP TRP PRO PHE ASP ALA PRO SEQRES 6 A 184 ARG LEU ARG ALA TRP LEU ASP ALA ALA PRO HOH HOH HOH SEQRES 7 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 8 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 9 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 184 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 184 HOH HOH MODEL 1 REMARK CONFORMATION 1 ENERGY 0.0000 REMARK FAMILY or FILE: 1TTZ.pdb ATOM 1 N ALA A 2 10.040 8.477 -4.995 1.00 7.68 N ATOM 2 CA ALA A 2 8.810 7.641 -5.125 1.00 10.44 C ATOM 3 C ALA A 2 8.392 7.039 -3.788 1.00 9.92 C ATOM 4 O ALA A 2 9.222 6.801 -2.911 1.00 12.06 O ATOM 5 CB ALA A 2 9.042 6.524 -6.140 1.00 8.26 C ATOM 6 N LEU A 3 7.096 6.793 -3.643 1.00 8.50 N ATOM 7 CA LEU A 3 6.554 6.209 -2.423 1.00 6.56 C ATOM 8 C LEU A 3 6.363 4.713 -2.631 1.00 6.86 C ATOM 9 O LEU A 3 6.397 4.231 -3.760 1.00 6.03 O ATOM 10 CB LEU A 3 5.201 6.844 -2.096 1.00 5.79 C ATOM 11 CG LEU A 3 5.203 8.361 -1.896 1.00 6.71 C ATOM 12 CD1 LEU A 3 3.773 8.856 -1.760 1.00 7.06 C ATOM 13 CD2 LEU A 3 6.018 8.714 -0.659 1.00 3.52 C ATOM 14 N THR A 4 6.183 3.981 -1.537 1.00 6.53 N ATOM 15 CA THR A 4 5.938 2.551 -1.617 1.00 4.82 C ATOM 16 C THR A 4 4.579 2.345 -0.971 1.00 4.19 C ATOM 17 O THR A 4 4.378 2.707 0.188 1.00 3.77 O ATOM 18 CB THR A 4 6.979 1.725 -0.823 1.00 5.38 C ATOM 19 OG1 THR A 4 8.299 2.053 -1.264 1.00 6.10 O ATOM 20 CG2 THR A 4 6.740 0.238 -1.025 1.00 7.92 C ATOM 21 N LEU A 5 3.638 1.791 -1.722 1.00 2.52 N ATOM 22 CA LEU A 5 2.319 1.532 -1.174 1.00 3.41 C ATOM 23 C LEU A 5 2.160 0.045 -0.905 1.00 4.80 C ATOM 24 O LEU A 5 2.044 -0.755 -1.835 1.00 4.81 O ATOM 25 CB LEU A 5 1.212 1.986 -2.136 1.00 2.42 C ATOM 26 CG LEU A 5 -0.202 1.605 -1.655 1.00 1.38 C ATOM 27 CD1 LEU A 5 -0.578 2.466 -0.449 1.00 1.00 C ATOM 28 CD2 LEU A 5 -1.228 1.793 -2.772 1.00 1.00 C ATOM 29 N TYR A 6 2.181 -0.332 0.366 1.00 5.03 N ATOM 30 CA TYR A 6 1.992 -1.723 0.707 1.00 8.03 C ATOM 31 C TYR A 6 0.487 -1.966 0.725 1.00 9.24 C ATOM 32 O TYR A 6 -0.263 -1.258 1.402 1.00 8.31 O ATOM 33 CB TYR A 6 2.608 -2.045 2.075 1.00 6.05 C ATOM 34 CG TYR A 6 4.114 -1.985 2.070 1.00 6.40 C ATOM 35 CD1 TYR A 6 4.790 -0.850 2.514 1.00 8.88 C ATOM 36 CD2 TYR A 6 4.867 -3.053 1.585 1.00 5.85 C ATOM 37 CE1 TYR A 6 6.192 -0.781 2.475 1.00 8.92 C ATOM 38 CE2 TYR A 6 6.264 -2.994 1.544 1.00 7.23 C ATOM 39 CZ TYR A 6 6.916 -1.858 1.991 1.00 7.99 C ATOM 40 OH TYR A 6 8.290 -1.804 1.969 1.00 9.56 O ATOM 41 N GLN A 7 0.046 -2.946 -0.050 1.00 10.05 N ATOM 42 CA GLN A 7 -1.365 -3.284 -0.102 1.00 12.73 C ATOM 43 C GLN A 7 -1.553 -4.770 -0.353 1.00 13.78 C ATOM 44 O GLN A 7 -0.586 -5.507 -0.532 1.00 11.59 O ATOM 45 CB GLN A 7 -2.079 -2.470 -1.190 1.00 14.45 C ATOM 46 CG GLN A 7 -1.587 -2.678 -2.617 1.00 14.99 C ATOM 47 CD GLN A 7 -2.381 -1.862 -3.633 1.00 12.58 C ATOM 48 OE1 GLN A 7 -3.607 -1.946 -3.693 1.00 8.35 O ATOM 49 NE2 GLN A 7 -1.679 -1.070 -4.438 1.00 13.00 N ATOM 50 N ARG A 8 -2.802 -5.214 -0.330 1.00 15.97 N ATOM 51 CA ARG A 8 -3.104 -6.613 -0.585 1.00 19.17 C ATOM 52 C ARG A 8 -4.140 -6.631 -1.694 1.00 20.00 C ATOM 53 O ARG A 8 -4.843 -5.640 -1.904 1.00 19.24 O ATOM 54 CB ARG A 8 -3.664 -7.300 0.672 1.00 19.54 C ATOM 55 CG ARG A 8 -5.032 -6.785 1.090 1.00 20.82 C ATOM 56 CD ARG A 8 -5.775 -7.734 2.027 1.00 23.87 C ATOM 57 NE ARG A 8 -5.196 -7.814 3.366 1.00 24.46 N ATOM 58 CZ ARG A 8 -4.243 -8.667 3.726 1.00 26.99 C ATOM 59 NH1 ARG A 8 -3.750 -9.527 2.841 1.00 26.50 N ATOM 60 NH2 ARG A 8 -3.790 -8.666 4.976 1.00 26.07 N ATOM 61 N ASP A 9 -4.232 -7.747 -2.408 1.00 23.14 N ATOM 62 CA ASP A 9 -5.202 -7.869 -3.492 1.00 25.86 C ATOM 63 C ASP A 9 -6.626 -7.961 -2.958 1.00 24.60 C ATOM 64 O ASP A 9 -6.855 -8.444 -1.849 1.00 24.61 O ATOM 65 CB ASP A 9 -4.902 -9.102 -4.348 1.00 29.26 C ATOM 66 CG ASP A 9 -3.703 -8.904 -5.252 1.00 33.78 C ATOM 67 OD1 ASP A 9 -3.740 -7.970 -6.081 1.00 36.06 O ATOM 68 OD2 ASP A 9 -2.726 -9.679 -5.136 1.00 36.89 O ATOM 69 N ASP A 10 -7.577 -7.496 -3.761 1.00 24.17 N ATOM 70 CA ASP A 10 -8.986 -7.515 -3.395 1.00 23.34 C ATOM 71 C ASP A 10 -9.231 -6.832 -2.047 1.00 21.89 C ATOM 72 O ASP A 10 -9.553 -7.489 -1.054 1.00 20.93 O ATOM 73 CB ASP A 10 -9.501 -8.963 -3.364 1.00 25.46 C ATOM 74 CG ASP A 10 -11.014 -9.042 -3.238 1.00 28.67 C ATOM 75 OD1 ASP A 10 -11.706 -8.373 -4.039 1.00 30.84 O ATOM 76 OD2 ASP A 10 -11.511 -9.770 -2.349 1.00 29.43 O ATOM 77 N CYS A 11 -9.065 -5.511 -2.022 1.00 19.22 N ATOM 78 CA CYS A 11 -9.286 -4.728 -0.811 1.00 17.16 C ATOM 79 C CYS A 11 -9.745 -3.321 -1.171 1.00 16.56 C ATOM 80 O CYS A 11 -9.013 -2.558 -1.802 1.00 17.38 O ATOM 81 CB CYS A 11 -8.009 -4.647 0.028 1.00 16.07 C ATOM 82 SG CYS A 11 -8.186 -3.642 1.524 1.00 15.07 S ATOM 83 N HIS A 12 -10.965 -2.988 -0.767 1.00 14.09 N ATOM 84 CA HIS A 12 -11.536 -1.676 -1.033 1.00 12.71 C ATOM 85 C HIS A 12 -10.719 -0.552 -0.385 1.00 11.04 C ATOM 86 O HIS A 12 -10.590 0.532 -0.952 1.00 11.65 O ATOM 87 CB HIS A 12 -12.977 -1.628 -0.523 1.00 12.32 C ATOM 88 CG HIS A 12 -13.616 -0.280 -0.643 1.00 12.88 C ATOM 89 ND1 HIS A 12 -13.899 0.306 -1.858 1.00 12.75 N ATOM 90 CD2 HIS A 12 -14.012 0.603 0.303 1.00 12.78 C ATOM 91 CE1 HIS A 12 -14.442 1.494 -1.654 1.00 11.82 C ATOM 92 NE2 HIS A 12 -14.521 1.698 -0.352 1.00 12.83 N ATOM 93 N LEU A 13 -10.175 -0.807 0.801 1.00 8.96 N ATOM 94 CA LEU A 13 -9.378 0.210 1.493 1.00 8.06 C ATOM 95 C LEU A 13 -8.123 0.531 0.695 1.00 6.41 C ATOM 96 O LEU A 13 -7.707 1.687 0.612 1.00 5.25 O ATOM 97 CB LEU A 13 -8.988 -0.265 2.892 1.00 7.04 C ATOM 98 CG LEU A 13 -10.132 -0.757 3.787 1.00 7.37 C ATOM 99 CD1 LEU A 13 -9.588 -1.029 5.182 1.00 5.68 C ATOM 100 CD2 LEU A 13 -11.248 0.293 3.841 1.00 7.02 C ATOM 101 N CYS A 14 -7.524 -0.501 0.108 1.00 6.40 N ATOM 102 CA CYS A 14 -6.325 -0.325 -0.697 1.00 7.75 C ATOM 103 C CYS A 14 -6.643 0.456 -1.967 1.00 7.12 C ATOM 104 O CYS A 14 -5.862 1.302 -2.392 1.00 5.83 O ATOM 105 CB CYS A 14 -5.709 -1.683 -1.052 1.00 9.43 C ATOM 106 SG CYS A 14 -4.859 -2.501 0.337 1.00 12.60 S ATOM 107 N ASP A 15 -7.792 0.177 -2.574 1.00 8.17 N ATOM 108 CA ASP A 15 -8.177 0.896 -3.780 1.00 7.72 C ATOM 109 C ASP A 15 -8.369 2.362 -3.443 1.00 7.20 C ATOM 110 O ASP A 15 -8.071 3.231 -4.253 1.00 7.53 O ATOM 111 CB ASP A 15 -9.482 0.355 -4.359 1.00 8.50 C ATOM 112 CG ASP A 15 -9.395 -1.107 -4.722 1.00 10.05 C ATOM 113 OD1 ASP A 15 -8.291 -1.573 -5.083 1.00 8.05 O ATOM 114 OD2 ASP A 15 -10.438 -1.783 -4.651 1.00 11.33 O ATOM 115 N GLN A 16 -8.871 2.631 -2.240 1.00 8.28 N ATOM 116 CA GLN A 16 -9.093 4.006 -1.802 1.00 7.45 C ATOM 117 C GLN A 16 -7.773 4.738 -1.583 1.00 8.07 C ATOM 118 O GLN A 16 -7.683 5.945 -1.805 1.00 6.07 O ATOM 119 CB GLN A 16 -9.900 4.042 -0.507 1.00 6.75 C ATOM 120 CG GLN A 16 -11.328 3.548 -0.623 1.00 9.40 C ATOM 121 CD GLN A 16 -12.071 3.647 0.702 1.00 10.22 C ATOM 122 OE1 GLN A 16 -12.654 4.682 1.029 1.00 13.87 O ATOM 123 NE2 GLN A 16 -12.028 2.577 1.481 1.00 10.64 N ATOM 124 N ALA A 17 -6.752 4.010 -1.132 1.00 7.35 N ATOM 125 CA ALA A 17 -5.442 4.617 -0.912 1.00 5.91 C ATOM 126 C ALA A 17 -4.917 5.058 -2.275 1.00 6.59 C ATOM 127 O ALA A 17 -4.340 6.131 -2.417 1.00 6.98 O ATOM 128 CB ALA A 17 -4.490 3.615 -0.282 1.00 4.62 C ATOM 129 N VAL A 18 -5.131 4.222 -3.281 1.00 6.50 N ATOM 130 CA VAL A 18 -4.684 4.546 -4.625 1.00 6.63 C ATOM 131 C VAL A 18 -5.297 5.876 -5.081 1.00 7.31 C ATOM 132 O VAL A 18 -4.613 6.707 -5.678 1.00 4.45 O ATOM 133 CB VAL A 18 -5.074 3.428 -5.617 1.00 7.24 C ATOM 134 CG1 VAL A 18 -4.701 3.833 -7.044 1.00 5.71 C ATOM 135 CG2 VAL A 18 -4.363 2.132 -5.234 1.00 5.68 C ATOM 136 N GLU A 19 -6.581 6.080 -4.788 1.00 8.13 N ATOM 137 CA GLU A 19 -7.257 7.314 -5.175 1.00 7.24 C ATOM 138 C GLU A 19 -6.742 8.494 -4.359 1.00 8.47 C ATOM 139 O GLU A 19 -6.668 9.618 -4.862 1.00 6.94 O ATOM 140 CB GLU A 19 -8.771 7.185 -4.992 1.00 6.75 C ATOM 141 CG GLU A 19 -9.380 6.002 -5.726 1.00 9.25 C ATOM 142 CD GLU A 19 -10.880 6.140 -5.947 1.00 14.16 C ATOM 143 OE1 GLU A 19 -11.601 6.538 -5.008 1.00 13.15 O ATOM 144 OE2 GLU A 19 -11.341 5.836 -7.067 1.00 17.44 O ATOM 145 N ALA A 20 -6.391 8.242 -3.100 1.00 8.09 N ATOM 146 CA ALA A 20 -5.873 9.297 -2.238 1.00 7.64 C ATOM 147 C ALA A 20 -4.546 9.794 -2.813 1.00 7.83 C ATOM 148 O ALA A 20 -4.248 10.984 -2.765 1.00 7.49 O ATOM 149 CB ALA A 20 -5.670 8.769 -0.826 1.00 7.28 C ATOM 150 N LEU A 21 -3.748 8.872 -3.349 1.00 6.93 N ATOM 151 CA LEU A 21 -2.470 9.235 -3.946 1.00 5.88 C ATOM 152 C LEU A 21 -2.675 10.132 -5.156 1.00 5.41 C ATOM 153 O LEU A 21 -1.888 11.037 -5.402 1.00 4.61 O ATOM 154 CB LEU A 21 -1.700 7.976 -4.351 1.00 5.04 C ATOM 155 CG LEU A 21 -1.108 7.250 -3.138 1.00 3.27 C ATOM 156 CD1 LEU A 21 -0.878 5.788 -3.456 1.00 3.35 C ATOM 157 CD2 LEU A 21 0.181 7.946 -2.724 1.00 1.68 C ATOM 158 N ALA A 22 -3.738 9.875 -5.909 1.00 6.44 N ATOM 159 CA ALA A 22 -4.042 10.669 -7.098 1.00 6.71 C ATOM 160 C ALA A 22 -4.575 12.043 -6.721 1.00 7.35 C ATOM 161 O ALA A 22 -4.147 13.058 -7.273 1.00 10.38 O ATOM 162 CB ALA A 22 -5.069 9.942 -7.971 1.00 5.69 C ATOM 163 N GLN A 23 -5.507 12.077 -5.773 1.00 5.80 N ATOM 164 CA GLN A 23 -6.106 13.339 -5.355 1.00 7.38 C ATOM 165 C GLN A 23 -5.154 14.259 -4.603 1.00 7.34 C ATOM 166 O GLN A 23 -5.216 15.476 -4.760 1.00 6.38 O ATOM 167 CB GLN A 23 -7.375 13.079 -4.532 1.00 7.28 C ATOM 168 CG GLN A 23 -8.505 12.448 -5.364 1.00 7.94 C ATOM 169 CD GLN A 23 -9.848 12.460 -4.653 1.00 10.00 C ATOM 170 OE1 GLN A 23 -9.993 11.899 -3.571 1.00 9.55 O ATOM 171 NE2 GLN A 23 -10.844 13.093 -5.271 1.00 9.04 N ATOM 172 N ALA A 24 -4.282 13.683 -3.782 1.00 6.22 N ATOM 173 CA ALA A 24 -3.310 14.478 -3.041 1.00 7.70 C ATOM 174 C ALA A 24 -2.164 14.825 -3.986 1.00 8.32 C ATOM 175 O ALA A 24 -1.253 15.572 -3.632 1.00 9.69 O ATOM 176 CB ALA A 24 -2.780 13.688 -1.850 1.00 7.82 C ATOM 177 N ARG A 25 -2.224 14.274 -5.195 1.00 8.52 N ATOM 178 CA ARG A 25 -1.198 14.498 -6.202 1.00 9.47 C ATOM 179 C ARG A 25 0.171 14.122 -5.651 1.00 10.08 C ATOM 180 O ARG A 25 1.151 14.856 -5.805 1.00 8.70 O ATOM 181 CB ARG A 25 -1.205 15.958 -6.671 1.00 11.07 C ATOM 182 CG ARG A 25 -2.478 16.349 -7.423 1.00 13.24 C ATOM 183 CD ARG A 25 -2.654 15.551 -8.719 1.00 17.98 C ATOM 184 NE ARG A 25 -1.674 15.910 -9.745 1.00 20.57 N ATOM 185 CZ ARG A 25 -1.691 15.460 -10.999 1.00 22.22 C ATOM 186 NH1 ARG A 25 -2.639 14.623 -11.406 1.00 21.86 N ATOM 187 NH2 ARG A 25 -0.758 15.855 -11.853 1.00 24.23 N ATOM 188 N ALA A 26 0.222 12.980 -4.975 1.00 9.23 N ATOM 189 CA ALA A 26 1.475 12.496 -4.439 1.00 10.56 C ATOM 190 C ALA A 26 2.240 12.177 -5.713 1.00 12.46 C ATOM 191 O ALA A 26 1.631 11.938 -6.756 1.00 16.05 O ATOM 192 CB ALA A 26 1.247 11.242 -3.617 1.00 9.76 C ATOM 193 N GLY A 27 3.560 12.182 -5.657 1.00 11.72 N ATOM 194 CA GLY A 27 4.303 11.902 -6.872 1.00 14.13 C ATOM 195 C GLY A 27 4.175 10.472 -7.363 1.00 13.29 C ATOM 196 O GLY A 27 3.089 9.889 -7.410 1.00 11.74 O ATOM 197 N ALA A 28 5.315 9.909 -7.735 1.00 11.44 N ATOM 198 CA ALA A 28 5.374 8.543 -8.218 1.00 8.72 C ATOM 199 C ALA A 28 5.288 7.616 -7.022 1.00 6.40 C ATOM 200 O ALA A 28 5.727 7.960 -5.934 1.00 7.33 O ATOM 201 CB ALA A 28 6.696 8.315 -8.954 1.00 7.24 C ATOM 202 N PHE A 29 4.695 6.449 -7.215 1.00 5.98 N ATOM 203 CA PHE A 29 4.628 5.475 -6.141 1.00 6.23 C ATOM 204 C PHE A 29 4.587 4.093 -6.769 1.00 7.16 C ATOM 205 O PHE A 29 4.129 3.938 -7.905 1.00 5.83 O ATOM 206 CB PHE A 29 3.399 5.689 -5.249 1.00 5.38 C ATOM 207 CG PHE A 29 2.104 5.265 -5.872 1.00 4.44 C ATOM 208 CD1 PHE A 29 1.363 6.152 -6.655 1.00 4.93 C ATOM 209 CD2 PHE A 29 1.615 3.975 -5.671 1.00 5.16 C ATOM 210 CE1 PHE A 29 0.148 5.759 -7.229 1.00 2.97 C ATOM 211 CE2 PHE A 29 0.400 3.570 -6.242 1.00 5.59 C ATOM 212 CZ PHE A 29 -0.332 4.466 -7.021 1.00 5.28 C ATOM 213 N PHE A 30 5.079 3.097 -6.040 1.00 5.61 N ATOM 214 CA PHE A 30 5.069 1.729 -6.539 1.00 8.03 C ATOM 215 C PHE A 30 4.405 0.836 -5.508 1.00 8.69 C ATOM 216 O PHE A 30 4.664 0.956 -4.312 1.00 8.01 O ATOM 217 CB PHE A 30 6.495 1.242 -6.804 1.00 6.56 C ATOM 218 CG PHE A 30 7.170 1.961 -7.925 1.00 9.82 C ATOM 219 CD1 PHE A 30 6.696 1.831 -9.236 1.00 8.68 C ATOM 220 CD2 PHE A 30 8.260 2.795 -7.678 1.00 7.45 C ATOM 221 CE1 PHE A 30 7.298 2.526 -10.289 1.00 9.72 C ATOM 222 CE2 PHE A 30 8.867 3.494 -8.723 1.00 10.66 C ATOM 223 CZ PHE A 30 8.385 3.359 -10.029 1.00 10.28 C ATOM 224 N SER A 31 3.548 -0.057 -5.978 1.00 7.44 N ATOM 225 CA SER A 31 2.841 -0.971 -5.100 1.00 7.81 C ATOM 226 C SER A 31 3.627 -2.241 -4.820 1.00 7.79 C ATOM 227 O SER A 31 4.299 -2.778 -5.694 1.00 8.92 O ATOM 228 CB SER A 31 1.493 -1.367 -5.715 1.00 5.67 C ATOM 229 OG SER A 31 0.562 -0.307 -5.651 1.00 7.85 O ATOM 230 N VAL A 32 3.540 -2.703 -3.581 1.00 8.12 N ATOM 231 CA VAL A 32 4.169 -3.942 -3.165 1.00 7.58 C ATOM 232 C VAL A 32 3.035 -4.707 -2.501 1.00 8.39 C ATOM 233 O VAL A 32 2.500 -4.271 -1.487 1.00 8.99 O ATOM 234 CB VAL A 32 5.306 -3.713 -2.145 1.00 5.87 C ATOM 235 CG1 VAL A 32 5.808 -5.056 -1.614 1.00 8.20 C ATOM 236 CG2 VAL A 32 6.450 -2.977 -2.797 1.00 4.88 C ATOM 237 N PHE A 33 2.644 -5.824 -3.104 1.00 10.11 N ATOM 238 CA PHE A 33 1.569 -6.655 -2.576 1.00 12.79 C ATOM 239 C PHE A 33 2.111 -7.669 -1.585 1.00 13.13 C ATOM 240 O PHE A 33 2.984 -8.464 -1.915 1.00 15.41 O ATOM 241 CB PHE A 33 0.857 -7.342 -3.731 1.00 13.16 C ATOM 242 CG PHE A 33 0.092 -6.394 -4.589 1.00 14.19 C ATOM 243 CD1 PHE A 33 -1.202 -6.022 -4.241 1.00 14.76 C ATOM 244 CD2 PHE A 33 0.684 -5.817 -5.715 1.00 15.97 C ATOM 245 CE1 PHE A 33 -1.908 -5.083 -5.002 1.00 15.76 C ATOM 246 CE2 PHE A 33 -0.013 -4.874 -6.485 1.00 17.92 C ATOM 247 CZ PHE A 33 -1.312 -4.508 -6.122 1.00 18.13 C ATOM 248 N ILE A 34 1.569 -7.639 -0.373 1.00 13.20 N ATOM 249 CA ILE A 34 2.009 -8.504 0.717 1.00 13.76 C ATOM 250 C ILE A 34 1.474 -9.929 0.678 1.00 16.09 C ATOM 251 O ILE A 34 2.000 -10.810 1.352 1.00 16.92 O ATOM 252 CB ILE A 34 1.600 -7.891 2.075 1.00 11.95 C ATOM 253 CG1 ILE A 34 0.074 -7.899 2.199 1.00 10.71 C ATOM 254 CG2 ILE A 34 2.091 -6.453 2.169 1.00 13.04 C ATOM 255 CD1 ILE A 34 -0.451 -7.515 3.572 1.00 9.13 C ATOM 256 N ASP A 35 0.423 -10.140 -0.101 1.00 19.83 N ATOM 257 CA ASP A 35 -0.227 -11.439 -0.210 1.00 24.32 C ATOM 258 C ASP A 35 0.652 -12.682 -0.121 1.00 25.98 C ATOM 259 O ASP A 35 0.436 -13.534 0.738 1.00 27.66 O ATOM 260 CB ASP A 35 -1.056 -11.470 -1.491 1.00 24.91 C ATOM 261 CG ASP A 35 -2.170 -10.445 -1.475 1.00 28.15 C ATOM 262 OD1 ASP A 35 -3.188 -10.679 -0.791 1.00 30.66 O ATOM 263 OD2 ASP A 35 -2.021 -9.394 -2.131 1.00 28.25 O ATOM 264 N ASP A 36 1.652 -12.789 -0.983 1.00 27.79 N ATOM 265 CA ASP A 36 2.499 -13.976 -0.966 1.00 31.19 C ATOM 266 C ASP A 36 3.863 -13.797 -0.314 1.00 31.47 C ATOM 267 O ASP A 36 4.852 -14.378 -0.757 1.00 32.24 O ATOM 268 CB ASP A 36 2.661 -14.495 -2.392 1.00 33.47 C ATOM 269 CG ASP A 36 1.330 -14.831 -3.032 1.00 36.22 C ATOM 270 OD1 ASP A 36 0.637 -15.734 -2.512 1.00 37.59 O ATOM 271 OD2 ASP A 36 0.971 -14.186 -4.045 1.00 36.26 O ATOM 272 N ASP A 37 3.908 -12.995 0.745 1.00 30.56 N ATOM 273 CA ASP A 37 5.146 -12.746 1.467 1.00 28.66 C ATOM 274 C ASP A 37 4.827 -12.796 2.954 1.00 27.28 C ATOM 275 O ASP A 37 4.277 -11.852 3.515 1.00 27.61 O ATOM 276 CB ASP A 37 5.705 -11.375 1.097 1.00 30.85 C ATOM 277 CG ASP A 37 7.099 -11.151 1.638 1.00 33.35 C ATOM 278 OD1 ASP A 37 7.309 -11.355 2.850 1.00 35.55 O ATOM 279 OD2 ASP A 37 7.986 -10.761 0.850 1.00 35.98 O ATOM 280 N ALA A 38 5.166 -13.913 3.583 1.00 24.59 N ATOM 281 CA ALA A 38 4.907 -14.106 5.004 1.00 21.98 C ATOM 282 C ALA A 38 5.411 -12.944 5.849 1.00 19.35 C ATOM 283 O ALA A 38 4.700 -12.464 6.728 1.00 18.99 O ATOM 284 CB ALA A 38 5.540 -15.408 5.478 1.00 21.27 C ATOM 285 N ALA A 39 6.628 -12.484 5.573 1.00 16.13 N ATOM 286 CA ALA A 39 7.212 -11.379 6.325 1.00 15.45 C ATOM 287 C ALA A 39 6.399 -10.086 6.192 1.00 15.69 C ATOM 288 O ALA A 39 6.148 -9.393 7.184 1.00 14.69 O ATOM 289 CB ALA A 39 8.647 -11.147 5.874 1.00 14.57 C ATOM 290 N LEU A 40 5.992 -9.759 4.968 1.00 13.42 N ATOM 291 CA LEU A 40 5.206 -8.555 4.736 1.00 12.12 C ATOM 292 C LEU A 40 3.811 -8.726 5.321 1.00 11.18 C ATOM 293 O LEU A 40 3.210 -7.771 5.814 1.00 8.23 O ATOM 294 CB LEU A 40 5.115 -8.257 3.238 1.00 12.16 C ATOM 295 CG LEU A 40 6.425 -7.803 2.593 1.00 13.52 C ATOM 296 CD1 LEU A 40 6.229 -7.610 1.097 1.00 13.92 C ATOM 297 CD2 LEU A 40 6.883 -6.498 3.248 1.00 14.00 C ATOM 298 N GLU A 41 3.298 -9.950 5.264 1.00 10.60 N ATOM 299 CA GLU A 41 1.977 -10.239 5.804 1.00 11.13 C ATOM 300 C GLU A 41 1.928 -9.988 7.305 1.00 8.83 C ATOM 301 O GLU A 41 0.979 -9.391 7.808 1.00 6.66 O ATOM 302 CB GLU A 41 1.588 -11.697 5.531 1.00 14.11 C ATOM 303 CG GLU A 41 0.596 -11.872 4.402 1.00 20.36 C ATOM 304 CD GLU A 41 -0.775 -11.307 4.731 1.00 23.46 C ATOM 305 OE1 GLU A 41 -1.618 -11.216 3.814 1.00 27.98 O ATOM 306 OE2 GLU A 41 -1.018 -10.959 5.903 1.00 27.72 O ATOM 307 N SER A 42 2.952 -10.444 8.019 1.00 6.30 N ATOM 308 CA SER A 42 2.980 -10.275 9.469 1.00 8.18 C ATOM 309 C SER A 42 3.216 -8.824 9.870 1.00 6.83 C ATOM 310 O SER A 42 2.685 -8.356 10.880 1.00 6.16 O ATOM 311 CB SER A 42 4.059 -11.165 10.091 1.00 6.88 C ATOM 312 OG SER A 42 5.352 -10.702 9.756 1.00 17.90 O ATOM 313 N ALA A 43 3.999 -8.115 9.064 1.00 6.66 N ATOM 314 CA ALA A 43 4.321 -6.721 9.328 1.00 8.59 C ATOM 315 C ALA A 43 3.219 -5.740 8.932 1.00 9.21 C ATOM 316 O ALA A 43 3.016 -4.741 9.618 1.00 9.28 O ATOM 317 CB ALA A 43 5.621 -6.344 8.613 1.00 7.10 C ATOM 318 N TYR A 44 2.515 -6.010 7.834 1.00 9.23 N ATOM 319 CA TYR A 44 1.462 -5.101 7.375 1.00 8.74 C ATOM 320 C TYR A 44 0.061 -5.703 7.246 1.00 8.85 C ATOM 321 O TYR A 44 -0.890 -4.984 6.939 1.00 8.38 O ATOM 322 CB TYR A 44 1.839 -4.497 6.017 1.00 9.35 C ATOM 323 CG TYR A 44 3.153 -3.749 5.986 1.00 10.91 C ATOM 324 CD1 TYR A 44 4.319 -4.360 5.525 1.00 11.51 C ATOM 325 CD2 TYR A 44 3.229 -2.427 6.413 1.00 10.70 C ATOM 326 CE1 TYR A 44 5.535 -3.663 5.488 1.00 12.24 C ATOM 327 CE2 TYR A 44 4.428 -1.725 6.386 1.00 10.85 C ATOM 328 CZ TYR A 44 5.576 -2.342 5.925 1.00 13.27 C ATOM 329 OH TYR A 44 6.754 -1.625 5.914 1.00 13.22 O ATOM 330 N GLY A 45 -0.058 -7.008 7.477 1.00 6.96 N ATOM 331 CA GLY A 45 -1.329 -7.710 7.348 1.00 8.82 C ATOM 332 C GLY A 45 -2.579 -7.164 8.017 1.00 11.53 C ATOM 333 O GLY A 45 -3.693 -7.475 7.587 1.00 14.64 O ATOM 334 N LEU A 46 -2.406 -6.372 9.069 1.00 11.57 N ATOM 335 CA LEU A 46 -3.533 -5.776 9.787 1.00 12.00 C ATOM 336 C LEU A 46 -3.579 -4.260 9.565 1.00 11.27 C ATOM 337 O LEU A 46 -4.502 -3.589 10.026 1.00 11.91 O ATOM 338 CB LEU A 46 -3.397 -6.050 11.290 1.00 11.93 C ATOM 339 CG LEU A 46 -4.111 -7.220 11.979 1.00 12.51 C ATOM 340 CD1 LEU A 46 -4.233 -8.403 11.060 1.00 15.19 C ATOM 341 CD2 LEU A 46 -3.348 -7.577 13.243 1.00 13.30 C ATOM 342 N ARG A 47 -2.591 -3.732 8.847 1.00 8.60 N ATOM 343 CA ARG A 47 -2.489 -2.290 8.625 1.00 8.07 C ATOM 344 C ARG A 47 -2.726 -1.772 7.206 1.00 7.86 C ATOM 345 O ARG A 47 -3.079 -0.605 7.034 1.00 6.89 O ATOM 346 CB ARG A 47 -1.111 -1.808 9.089 1.00 7.48 C ATOM 347 CG ARG A 47 -0.771 -2.127 10.541 1.00 8.84 C ATOM 348 CD ARG A 47 0.742 -2.086 10.726 1.00 9.15 C ATOM 349 NE ARG A 47 1.293 -0.825 10.241 1.00 7.71 N ATOM 350 CZ ARG A 47 2.577 -0.621 9.963 1.00 11.40 C ATOM 351 NH1 ARG A 47 3.454 -1.604 10.119 1.00 11.56 N ATOM 352 NH2 ARG A 47 2.980 0.567 9.523 1.00 9.18 N ATOM 353 N VAL A 48 -2.522 -2.616 6.197 1.00 6.78 N ATOM 354 CA VAL A 48 -2.703 -2.199 4.806 1.00 5.56 C ATOM 355 C VAL A 48 -4.055 -1.528 4.546 1.00 6.12 C ATOM 356 O VAL A 48 -5.087 -1.935 5.086 1.00 6.09 O ATOM 357 CB VAL A 48 -2.549 -3.397 3.815 1.00 6.58 C ATOM 358 CG1 VAL A 48 -1.072 -3.751 3.646 1.00 1.00 C ATOM 359 CG2 VAL A 48 -3.333 -4.609 4.317 1.00 3.84 C ATOM 360 N PRO A 49 -4.067 -0.489 3.701 1.00 4.11 N ATOM 361 CA PRO A 49 -2.927 0.090 2.986 1.00 5.09 C ATOM 362 C PRO A 49 -2.012 0.953 3.855 1.00 6.98 C ATOM 363 O PRO A 49 -2.475 1.701 4.721 1.00 6.67 O ATOM 364 CB PRO A 49 -3.598 0.902 1.887 1.00 4.45 C ATOM 365 CG PRO A 49 -4.829 1.405 2.591 1.00 4.76 C ATOM 366 CD PRO A 49 -5.323 0.154 3.278 1.00 5.04 C ATOM 367 N VAL A 50 -0.711 0.847 3.602 1.00 6.62 N ATOM 368 CA VAL A 50 0.294 1.612 4.332 1.00 6.09 C ATOM 369 C VAL A 50 1.257 2.256 3.339 1.00 4.94 C ATOM 370 O VAL A 50 1.744 1.596 2.425 1.00 4.06 O ATOM 371 CB VAL A 50 1.113 0.709 5.281 1.00 7.45 C ATOM 372 CG1 VAL A 50 2.260 1.499 5.894 1.00 6.67 C ATOM 373 CG2 VAL A 50 0.219 0.150 6.375 1.00 6.26 C ATOM 374 N LEU A 51 1.515 3.546 3.513 1.00 6.36 N ATOM 375 CA LEU A 51 2.432 4.272 2.639 1.00 7.11 C ATOM 376 C LEU A 51 3.779 4.453 3.331 1.00 7.38 C ATOM 377 O LEU A 51 3.833 4.780 4.516 1.00 7.11 O ATOM 378 CB LEU A 51 1.864 5.648 2.291 1.00 6.16 C ATOM 379 CG LEU A 51 1.045 5.760 1.007 1.00 11.54 C ATOM 380 CD1 LEU A 51 0.326 7.099 0.990 1.00 12.64 C ATOM 381 CD2 LEU A 51 1.961 5.617 -0.216 1.00 8.06 C ATOM 382 N ARG A 52 4.865 4.243 2.597 1.00 6.67 N ATOM 383 CA ARG A 52 6.195 4.399 3.173 1.00 7.12 C ATOM 384 C ARG A 52 7.030 5.265 2.231 1.00 6.75 C ATOM 385 O ARG A 52 7.027 5.042 1.021 1.00 4.95 O ATOM 386 CB ARG A 52 6.841 3.018 3.346 1.00 7.64 C ATOM 387 CG ARG A 52 8.208 3.011 4.020 1.00 8.79 C ATOM 388 CD ARG A 52 8.840 1.629 3.921 1.00 10.48 C ATOM 389 NE ARG A 52 10.195 1.582 4.467 1.00 13.94 N ATOM 390 CZ ARG A 52 10.482 1.377 5.749 1.00 16.13 C ATOM 391 NH1 ARG A 52 11.745 1.351 6.150 1.00 20.30 N ATOM 392 NH2 ARG A 52 9.509 1.187 6.630 1.00 14.62 N ATOM 393 N ASP A 53 7.728 6.264 2.767 1.00 7.92 N ATOM 394 CA ASP A 53 8.546 7.106 1.906 1.00 7.57 C ATOM 395 C ASP A 53 10.015 6.702 1.961 1.00 8.79 C ATOM 396 O ASP A 53 10.402 5.843 2.750 1.00 8.37 O ATOM 397 CB ASP A 53 8.365 8.598 2.252 1.00 7.79 C ATOM 398 CG ASP A 53 8.955 8.985 3.597 1.00 6.96 C ATOM 399 OD1 ASP A 53 9.680 8.176 4.208 1.00 6.98 O ATOM 400 OD2 ASP A 53 8.690 10.126 4.035 1.00 6.15 O ATOM 401 N PRO A 54 10.853 7.306 1.108 1.00 12.42 N ATOM 402 CA PRO A 54 12.284 6.978 1.085 1.00 14.54 C ATOM 403 C PRO A 54 12.956 7.024 2.457 1.00 16.95 C ATOM 404 O PRO A 54 13.799 6.183 2.769 1.00 18.20 O ATOM 405 CB PRO A 54 12.853 8.013 0.115 1.00 14.18 C ATOM 406 CG PRO A 54 11.725 8.194 -0.864 1.00 12.83 C ATOM 407 CD PRO A 54 10.522 8.288 0.056 1.00 10.81 C HETATM 408 N MSE A 55 12.564 7.999 3.271 1.00 20.39 N HETATM 409 CA MSE A 55 13.120 8.174 4.610 1.00 22.45 C HETATM 410 C MSE A 55 12.743 7.044 5.555 1.00 20.17 C HETATM 411 O MSE A 55 13.339 6.893 6.620 1.00 18.09 O HETATM 412 CB MSE A 55 12.643 9.499 5.205 1.00 30.75 C HETATM 413 CG MSE A 55 13.763 10.455 5.560 1.00 42.40 C HETATM 414 SE MSE A 55 14.950 10.760 4.063 1.00 58.16 HETATM 415 CE MSE A 55 16.495 9.755 4.679 1.00 52.18 C ATOM 416 N GLY A 56 11.747 6.258 5.171 1.00 17.66 N ATOM 417 CA GLY A 56 11.326 5.162 6.017 1.00 14.69 C ATOM 418 C GLY A 56 10.111 5.505 6.856 1.00 12.96 C ATOM 419 O GLY A 56 9.658 4.679 7.645 1.00 13.75 O ATOM 420 N ARG A 57 9.587 6.720 6.706 1.00 11.28 N ATOM 421 CA ARG A 57 8.400 7.124 7.455 1.00 10.69 C ATOM 422 C ARG A 57 7.218 6.362 6.894 1.00 8.87 C ATOM 423 O ARG A 57 7.199 6.029 5.712 1.00 10.46 O ATOM 424 CB ARG A 57 8.125 8.620 7.301 1.00 8.79 C ATOM 425 CG ARG A 57 9.105 9.555 7.983 1.00 11.30 C ATOM 426 CD ARG A 57 8.543 10.976 7.946 1.00 9.76 C ATOM 427 NE ARG A 57 8.156 11.334 6.587 1.00 10.74 N ATOM 428 CZ ARG A 57 7.129 12.114 6.270 1.00 9.80 C ATOM 429 NH1 ARG A 57 6.363 12.638 7.217 1.00 10.79 N ATOM 430 NH2 ARG A 57 6.866 12.359 4.995 1.00 10.33 N ATOM 431 N GLU A 58 6.231 6.087 7.733 1.00 7.04 N ATOM 432 CA GLU A 58 5.057 5.361 7.282 1.00 6.79 C ATOM 433 C GLU A 58 3.744 5.996 7.735 1.00 8.64 C ATOM 434 O GLU A 58 3.646 6.562 8.826 1.00 5.36 O ATOM 435 CB GLU A 58 5.142 3.892 7.728 1.00 9.25 C ATOM 436 CG GLU A 58 6.166 3.073 6.929 1.00 8.33 C ATOM 437 CD GLU A 58 6.172 1.593 7.282 1.00 12.14 C ATOM 438 OE1 GLU A 58 6.807 0.811 6.540 1.00 10.96 O ATOM 439 OE2 GLU A 58 5.552 1.208 8.299 1.00 14.03 O ATOM 440 N LEU A 59 2.748 5.917 6.858 1.00 8.24 N ATOM 441 CA LEU A 59 1.421 6.464 7.110 1.00 7.66 C ATOM 442 C LEU A 59 0.447 5.303 6.960 1.00 7.84 C ATOM 443 O LEU A 59 0.345 4.715 5.879 1.00 7.27 O ATOM 444 CB LEU A 59 1.092 7.537 6.073 1.00 7.26 C ATOM 445 CG LEU A 59 -0.197 8.333 6.291 1.00 8.09 C ATOM 446 CD1 LEU A 59 -0.059 9.197 7.539 1.00 5.64 C ATOM 447 CD2 LEU A 59 -0.467 9.203 5.064 1.00 7.81 C ATOM 448 N ASP A 60 -0.257 4.970 8.037 1.00 8.17 N ATOM 449 CA ASP A 60 -1.209 3.863 8.014 1.00 8.25 C ATOM 450 C ASP A 60 -2.630 4.321 7.728 1.00 7.93 C ATOM 451 O ASP A 60 -3.025 5.411 8.122 1.00 7.21 O ATOM 452 CB ASP A 60 -1.211 3.124 9.353 1.00 10.47 C ATOM 453 CG ASP A 60 0.095 2.408 9.640 1.00 10.53 C ATOM 454 OD1 ASP A 60 0.176 1.742 10.693 1.00 11.93 O ATOM 455 OD2 ASP A 60 1.034 2.508 8.827 1.00 8.81 O ATOM 456 N TRP A 61 -3.393 3.478 7.037 1.00 7.62 N ATOM 457 CA TRP A 61 -4.782 3.780 6.740 1.00 6.93 C ATOM 458 C TRP A 61 -5.483 3.936 8.094 1.00 7.51 C ATOM 459 O TRP A 61 -5.101 3.289 9.071 1.00 7.42 O ATOM 460 CB TRP A 61 -5.405 2.624 5.960 1.00 7.25 C ATOM 461 CG TRP A 61 -6.811 2.904 5.550 1.00 9.36 C ATOM 462 CD1 TRP A 61 -7.949 2.456 6.151 1.00 7.71 C ATOM 463 CD2 TRP A 61 -7.227 3.730 4.460 1.00 8.84 C ATOM 464 NE1 TRP A 61 -9.055 2.955 5.497 1.00 10.55 N ATOM 465 CE2 TRP A 61 -8.637 3.741 4.453 1.00 9.08 C ATOM 466 CE3 TRP A 61 -6.541 4.467 3.485 1.00 8.56 C ATOM 467 CZ2 TRP A 61 -9.376 4.461 3.504 1.00 7.95 C ATOM 468 CZ3 TRP A 61 -7.277 5.186 2.542 1.00 8.93 C ATOM 469 CH2 TRP A 61 -8.676 5.176 2.560 1.00 7.43 C ATOM 470 N PRO A 62 -6.516 4.790 8.177 1.00 7.44 N ATOM 471 CA PRO A 62 -7.084 5.620 7.116 1.00 6.68 C ATOM 472 C PRO A 62 -6.395 6.966 6.910 1.00 6.00 C ATOM 473 O PRO A 62 -5.832 7.550 7.837 1.00 5.30 O ATOM 474 CB PRO A 62 -8.515 5.814 7.585 1.00 7.96 C ATOM 475 CG PRO A 62 -8.316 6.015 9.056 1.00 5.54 C ATOM 476 CD PRO A 62 -7.331 4.900 9.406 1.00 8.49 C ATOM 477 N PHE A 63 -6.453 7.442 5.675 1.00 5.71 N ATOM 478 CA PHE A 63 -5.919 8.743 5.318 1.00 6.20 C ATOM 479 C PHE A 63 -6.620 9.289 4.083 1.00 6.76 C ATOM 480 O PHE A 63 -6.765 8.591 3.080 1.00 6.92 O ATOM 481 CB PHE A 63 -4.397 8.708 5.089 1.00 3.51 C ATOM 482 CG PHE A 63 -3.913 7.606 4.170 1.00 5.02 C ATOM 483 CD1 PHE A 63 -3.298 6.470 4.698 1.00 2.58 C ATOM 484 CD2 PHE A 63 -3.994 7.744 2.782 1.00 3.56 C ATOM 485 CE1 PHE A 63 -2.758 5.488 3.859 1.00 5.68 C ATOM 486 CE2 PHE A 63 -3.460 6.769 1.928 1.00 4.74 C ATOM 487 CZ PHE A 63 -2.838 5.638 2.470 1.00 2.38 C ATOM 488 N ASP A 64 -7.087 10.529 4.173 1.00 6.31 N ATOM 489 CA ASP A 64 -7.740 11.173 3.041 1.00 7.64 C ATOM 490 C ASP A 64 -6.715 12.070 2.349 1.00 8.96 C ATOM 491 O ASP A 64 -5.570 12.172 2.804 1.00 8.37 O ATOM 492 CB ASP A 64 -8.945 11.998 3.501 1.00 10.19 C ATOM 493 CG ASP A 64 -8.602 12.967 4.614 1.00 11.51 C ATOM 494 OD1 ASP A 64 -7.426 13.381 4.701 1.00 11.08 O ATOM 495 OD2 ASP A 64 -9.515 13.323 5.393 1.00 13.30 O ATOM 496 N ALA A 65 -7.123 12.720 1.262 1.00 7.33 N ATOM 497 CA ALA A 65 -6.226 13.589 0.507 1.00 8.21 C ATOM 498 C ALA A 65 -5.489 14.620 1.359 1.00 8.40 C ATOM 499 O ALA A 65 -4.273 14.770 1.242 1.00 9.60 O ATOM 500 CB ALA A 65 -6.992 14.289 -0.606 1.00 8.86 C ATOM 501 N PRO A 66 -6.210 15.355 2.224 1.00 8.55 N ATOM 502 CA PRO A 66 -5.490 16.340 3.035 1.00 8.17 C ATOM 503 C PRO A 66 -4.469 15.763 4.025 1.00 9.28 C ATOM 504 O PRO A 66 -3.417 16.360 4.256 1.00 8.72 O ATOM 505 CB PRO A 66 -6.616 17.117 3.726 1.00 8.99 C ATOM 506 CG PRO A 66 -7.761 16.161 3.738 1.00 11.65 C ATOM 507 CD PRO A 66 -7.666 15.502 2.387 1.00 7.70 C ATOM 508 N ARG A 67 -4.771 14.608 4.610 1.00 8.51 N ATOM 509 CA ARG A 67 -3.850 14.001 5.561 1.00 9.40 C ATOM 510 C ARG A 67 -2.619 13.505 4.820 1.00 7.55 C ATOM 511 O ARG A 67 -1.489 13.644 5.287 1.00 5.44 O ATOM 512 CB ARG A 67 -4.512 12.828 6.289 1.00 12.20 C ATOM 513 CG ARG A 67 -3.650 12.292 7.422 1.00 15.50 C ATOM 514 CD ARG A 67 -4.193 11.003 8.029 1.00 16.60 C ATOM 515 NE ARG A 67 -3.360 10.606 9.160 1.00 17.97 N ATOM 516 CZ ARG A 67 -3.039 9.353 9.467 1.00 18.91 C ATOM 517 NH1 ARG A 67 -3.481 8.342 8.730 1.00 17.19 N ATOM 518 NH2 ARG A 67 -2.254 9.113 10.511 1.00 19.07 N ATOM 519 N LEU A 68 -2.850 12.923 3.652 1.00 6.80 N ATOM 520 CA LEU A 68 -1.763 12.410 2.843 1.00 7.76 C ATOM 521 C LEU A 68 -0.857 13.547 2.378 1.00 7.19 C ATOM 522 O LEU A 68 0.357 13.503 2.568 1.00 7.74 O ATOM 523 CB LEU A 68 -2.332 11.643 1.645 1.00 6.19 C ATOM 524 CG LEU A 68 -1.336 11.178 0.582 1.00 8.31 C ATOM 525 CD1 LEU A 68 -0.152 10.516 1.250 1.00 8.87 C ATOM 526 CD2 LEU A 68 -2.030 10.211 -0.384 1.00 7.86 C ATOM 527 N ARG A 69 -1.454 14.565 1.768 1.00 8.25 N ATOM 528 CA ARG A 69 -0.695 15.710 1.283 1.00 8.85 C ATOM 529 C ARG A 69 0.082 16.369 2.422 1.00 8.80 C ATOM 530 O ARG A 69 1.223 16.791 2.235 1.00 10.88 O ATOM 531 CB ARG A 69 -1.640 16.711 0.598 1.00 10.18 C ATOM 532 CG ARG A 69 -1.035 18.080 0.273 1.00 13.03 C ATOM 533 CD ARG A 69 0.370 17.992 -0.318 1.00 14.93 C ATOM 534 NE ARG A 69 0.425 17.202 -1.539 1.00 18.66 N ATOM 535 CZ ARG A 69 1.554 16.800 -2.116 1.00 19.49 C ATOM 536 NH1 ARG A 69 2.731 17.115 -1.583 1.00 19.19 N ATOM 537 NH2 ARG A 69 1.506 16.072 -3.224 1.00 19.91 N ATOM 538 N ALA A 70 -0.522 16.439 3.604 1.00 6.27 N ATOM 539 CA ALA A 70 0.151 17.038 4.755 1.00 7.43 C ATOM 540 C ALA A 70 1.314 16.153 5.216 1.00 7.12 C ATOM 541 O ALA A 70 2.385 16.646 5.565 1.00 6.75 O ATOM 542 CB ALA A 70 -0.843 17.245 5.907 1.00 5.41 C ATOM 543 N TRP A 71 1.099 14.843 5.221 1.00 6.67 N ATOM 544 CA TRP A 71 2.141 13.918 5.639 1.00 7.57 C ATOM 545 C TRP A 71 3.351 14.093 4.732 1.00 8.62 C ATOM 546 O TRP A 71 4.483 14.185 5.200 1.00 9.89 O ATOM 547 CB TRP A 71 1.624 12.484 5.565 1.00 6.11 C ATOM 548 CG TRP A 71 2.657 11.446 5.877 1.00 4.59 C ATOM 549 CD1 TRP A 71 3.207 11.170 7.095 1.00 4.64 C ATOM 550 CD2 TRP A 71 3.246 10.529 4.952 1.00 4.50 C ATOM 551 NE1 TRP A 71 4.103 10.132 6.986 1.00 5.61 N ATOM 552 CE2 TRP A 71 4.145 9.720 5.676 1.00 5.50 C ATOM 553 CE3 TRP A 71 3.097 10.309 3.576 1.00 5.68 C ATOM 554 CZ2 TRP A 71 4.895 8.704 5.069 1.00 4.74 C ATOM 555 CZ3 TRP A 71 3.841 9.296 2.970 1.00 4.65 C ATOM 556 CH2 TRP A 71 4.728 8.508 3.719 1.00 5.65 C ATOM 557 N LEU A 72 3.101 14.148 3.431 1.00 8.85 N ATOM 558 CA LEU A 72 4.171 14.332 2.457 1.00 11.29 C ATOM 559 C LEU A 72 4.927 15.643 2.695 1.00 11.38 C ATOM 560 O LEU A 72 6.159 15.669 2.710 1.00 11.36 O ATOM 561 CB LEU A 72 3.595 14.343 1.044 1.00 8.63 C ATOM 562 CG LEU A 72 2.982 13.038 0.548 1.00 8.72 C ATOM 563 CD1 LEU A 72 2.272 13.283 -0.770 1.00 8.68 C ATOM 564 CD2 LEU A 72 4.074 11.992 0.387 1.00 9.84 C ATOM 565 N ASP A 73 4.184 16.728 2.883 1.00 11.38 N ATOM 566 CA ASP A 73 4.798 18.034 3.093 1.00 12.43 C ATOM 567 C ASP A 73 5.472 18.181 4.442 1.00 12.22 C ATOM 568 O ASP A 73 6.210 19.136 4.665 1.00 15.20 O ATOM 569 CB ASP A 73 3.762 19.145 2.943 1.00 11.30 C ATOM 570 CG ASP A 73 3.180 19.213 1.555 1.00 12.79 C ATOM 571 OD1 ASP A 73 3.826 18.711 0.611 1.00 12.97 O ATOM 572 OD2 ASP A 73 2.083 19.783 1.407 1.00 14.40 O ATOM 573 N ALA A 74 5.212 17.244 5.344 1.00 14.79 N ATOM 574 CA ALA A 74 5.797 17.289 6.677 1.00 16.87 C ATOM 575 C ALA A 74 7.178 16.635 6.705 1.00 19.16 C ATOM 576 O ALA A 74 7.852 16.646 7.734 1.00 18.16 O ATOM 577 CB ALA A 74 4.867 16.603 7.676 1.00 16.45 C ATOM 578 N ALA A 75 7.592 16.067 5.575 1.00 22.32 N ATOM 579 CA ALA A 75 8.895 15.412 5.479 1.00 27.67 C ATOM 580 C ALA A 75 10.016 16.446 5.365 1.00 31.04 C ATOM 581 O ALA A 75 9.815 17.531 4.812 1.00 32.06 O ATOM 582 CB ALA A 75 8.923 14.477 4.270 1.00 25.67 C ATOM 583 N PRO A 76 11.218 16.117 5.870 1.00 34.54 N ATOM 584 CA PRO A 76 11.560 14.852 6.529 1.00 36.44 C ATOM 585 C PRO A 76 11.343 14.908 8.040 1.00 37.97 C ATOM 586 O PRO A 76 11.164 16.029 8.565 1.00 40.21 O ATOM 587 CB PRO A 76 13.028 14.683 6.171 1.00 36.63 C ATOM 588 CG PRO A 76 13.525 16.093 6.274 1.00 35.10 C ATOM 589 CD PRO A 76 12.440 16.883 5.554 1.00 34.41 C HETATM 590 O HOH A 101 -8.804 10.534 -1.504 1.00 5.60 O HETATM 591 O HOH A 102 -0.151 6.770 10.563 1.00 4.85 O HETATM 592 O HOH A 103 -1.633 8.824 -8.720 1.00 7.69 O HETATM 593 O HOH A 104 -7.248 -1.548 13.311 1.00 7.03 O HETATM 594 O HOH A 105 -8.136 2.624 -6.982 1.00 5.23 O HETATM 595 O HOH A 106 4.104 -6.728 -5.235 1.00 9.18 O HETATM 596 O HOH A 107 -0.637 0.052 -7.785 1.00 6.97 O HETATM 597 O HOH A 108 11.968 -3.414 0.633 1.00 9.01 O HETATM 598 O HOH A 109 -2.800 18.786 3.236 1.00 7.17 O HETATM 599 O HOH A 110 0.467 12.605 -8.866 1.00 6.26 O HETATM 600 O HOH A 111 -3.470 6.756 -8.091 1.00 11.85 O HETATM 601 O HOH A 112 -11.637 7.854 -2.723 1.00 8.39 O HETATM 602 O HOH A 113 -4.190 0.759 9.007 1.00 7.18 O HETATM 603 O HOH A 114 -14.107 4.840 -7.115 1.00 12.73 O HETATM 604 O HOH A 115 -7.654 10.569 7.455 1.00 8.38 O HETATM 605 O HOH A 116 8.788 10.187 -3.190 1.00 15.48 O HETATM 606 O HOH A 117 -0.514 -4.244 13.116 1.00 13.09 O HETATM 607 O HOH A 118 -0.359 19.641 3.468 1.00 10.62 O HETATM 608 O HOH A 119 -10.754 15.955 5.934 1.00 8.65 O HETATM 609 O HOH A 120 -0.860 14.280 8.034 1.00 9.85 O HETATM 610 O HOH A 121 -3.859 0.305 11.641 1.00 10.92 O HETATM 611 O HOH A 122 -9.465 7.844 -1.096 1.00 11.23 O HETATM 612 O HOH A 123 11.982 -0.856 1.356 1.00 9.43 O HETATM 613 O HOH A 124 -12.293 10.824 -2.891 1.00 15.57 O HETATM 614 O HOH A 125 0.324 -6.342 10.757 1.00 18.51 O HETATM 615 O HOH A 126 -6.909 -4.169 4.366 1.00 16.14 O HETATM 616 O HOH A 127 -10.905 2.014 -7.239 1.00 13.56 O HETATM 617 O HOH A 128 -4.820 -2.098 12.593 1.00 12.83 O HETATM 618 O HOH A 129 -10.581 4.625 -9.318 1.00 19.46 O HETATM 619 O HOH A 130 7.166 12.066 -8.668 1.00 12.85 O HETATM 620 O HOH A 131 -8.014 -4.235 -4.176 1.00 19.84 O HETATM 621 O HOH A 132 -5.879 -6.664 5.479 1.00 12.36 O HETATM 622 O HOH A 133 1.616 15.366 8.439 1.00 13.11 O HETATM 623 O HOH A 135 -0.745 -0.875 14.612 1.00 37.30 O HETATM 624 O HOH A 136 3.423 13.803 9.569 1.00 13.78 O HETATM 625 O HOH A 137 -2.646 -3.158 14.014 1.00 16.48 O HETATM 626 O HOH A 138 5.131 5.154 -10.297 1.00 16.30 O HETATM 627 O HOH A 139 -2.629 10.548 -10.708 1.00 13.08 O HETATM 628 O HOH A 140 -12.846 -0.505 -4.157 1.00 19.23 O HETATM 629 O HOH A 141 1.620 -10.897 -4.012 1.00 15.82 O HETATM 630 O HOH A 142 -7.632 4.591 -8.944 1.00 13.07 O HETATM 631 O HOH A 143 10.567 -5.011 3.695 1.00 20.27 O HETATM 632 O HOH A 144 5.260 9.183 9.676 1.00 15.00 O HETATM 633 O HOH A 145 -11.404 9.925 2.548 1.00 44.74 O HETATM 634 O HOH A 146 -1.667 1.431 12.692 1.00 14.71 O HETATM 635 O HOH A 147 2.843 -14.272 7.833 1.00 33.11 O HETATM 636 O HOH A 148 -10.063 9.325 6.307 1.00 21.49 O HETATM 637 O HOH A 149 -4.497 12.965 -9.981 1.00 18.88 O HETATM 638 O HOH A 150 1.794 11.425 10.673 1.00 39.47 O HETATM 639 O HOH A 151 6.273 10.389 -4.989 1.00 14.01 O HETATM 640 O HOH A 152 6.414 -1.550 9.789 1.00 21.81 O HETATM 641 O HOH A 153 4.301 15.439 -3.947 1.00 19.50 O HETATM 642 O HOH A 154 0.442 20.516 -3.236 1.00 18.36 O HETATM 643 O HOH A 155 2.640 20.267 -1.796 1.00 15.38 O HETATM 644 O HOH A 156 -0.498 11.983 9.509 1.00 16.68 O HETATM 645 O HOH A 157 11.635 -14.984 9.898 1.00 9.66 O HETATM 646 O HOH A 158 2.902 -4.661 -7.439 1.00 20.23 O HETATM 647 O HOH A 159 -5.711 -1.260 -5.540 1.00 30.61 O HETATM 648 O HOH A 160 10.185 -13.741 7.806 1.00 20.00 O HETATM 649 O HOH A 161 3.565 15.224 -7.518 1.00 21.96 O HETATM 650 O HOH A 162 -10.020 0.184 -15.208 1.00 24.82 O HETATM 651 O HOH A 163 9.570 4.269 -0.083 1.00 30.99 O HETATM 652 O HOH A 164 -4.552 9.699 -12.200 1.00 20.59 O HETATM 653 O HOH A 165 6.363 5.454 -12.719 1.00 41.96 O HETATM 654 O HOH A 166 -5.345 2.730 12.578 1.00 22.44 O HETATM 655 O HOH A 167 -6.373 0.642 -7.666 1.00 29.04 O HETATM 656 O HOH A 168 -0.900 19.143 -5.113 1.00 21.54 O HETATM 657 O HOH A 169 8.435 -12.925 9.642 1.00 13.61 O HETATM 658 O HOH A 170 -13.658 4.491 -4.242 1.00 28.49 O HETATM 659 O HOH A 171 11.499 -2.106 5.205 1.00 35.49 O HETATM 660 O HOH A 172 -0.896 5.426 12.685 1.00 39.01 O HETATM 661 O HOH A 173 13.424 0.381 9.307 1.00 43.20 O HETATM 662 O HOH A 174 7.051 7.109 10.732 1.00 18.82 O HETATM 663 O HOH A 175 13.748 0.698 2.694 1.00 27.26 O HETATM 664 O HOH A 176 5.940 -13.792 8.863 1.00 19.16 O HETATM 665 O HOH A 177 -9.013 8.478 1.701 1.00 26.93 O HETATM 666 O HOH A 178 9.084 -7.095 5.722 1.00 46.59 O HETATM 667 O HOH A 179 9.677 0.123 0.685 1.00 26.84 O HETATM 668 O HOH A 180 -8.518 -1.777 -13.855 1.00 47.62 O HETATM 669 O HOH A 181 6.976 -16.344 2.175 1.00 32.77 O HETATM 670 O HOH A 182 -17.097 -0.289 0.499 1.00 43.76 O HETATM 671 O HOH A 183 2.728 4.717 10.954 1.00 29.33 O HETATM 672 O HOH A 184 15.465 -0.912 5.024 1.00 27.98 O HETATM 673 O HOH A 186 8.860 -14.845 5.285 1.00 32.75 O HETATM 674 O HOH A 187 9.934 -13.501 0.309 1.00 50.88 O HETATM 675 O HOH A 188 -7.750 1.265 -13.211 1.00 55.72 O HETATM 676 O HOH A 189 10.372 19.354 1.716 1.00 43.62 O HETATM 677 O HOH A 191 13.547 -1.522 6.863 1.00 43.84 O HETATM 678 O HOH A 192 8.537 11.682 0.642 1.00 36.49 O HETATM 679 O HOH A 193 -0.566 18.918 -8.724 1.00 59.71 O HETATM 680 O HOH A 194 -6.528 9.677 10.100 1.00 26.01 O HETATM 681 O HOH A 195 10.886 -0.696 9.992 1.00 52.41 O HETATM 682 O HOH A 196 -4.991 -4.750 -7.286 1.00 36.40 O HETATM 683 O HOH A 197 -6.732 -6.315 -5.835 1.00 33.91 O HETATM 684 O HOH A 198 -6.268 12.193 10.912 1.00 42.81 O HETATM 685 O HOH A 199 -11.751 -4.899 -5.314 1.00 42.00 O HETATM 686 O HOH A 202 1.204 18.261 -10.686 1.00 40.23 O HETATM 687 O HOH A 203 2.266 -8.705 -6.586 1.00 37.63 O HETATM 688 O HOH A 204 10.096 9.753 -7.518 1.00 40.15 O HETATM 689 O HOH A 205 8.350 -8.815 -0.858 1.00 43.28 O HETATM 690 O HOH A 207 16.940 0.076 6.838 1.00 53.22 O HETATM 691 O HOH A 208 8.036 -9.621 9.444 1.00 36.20 O HETATM 692 O HOH A 209 11.557 3.075 2.318 1.00 12.67 O HETATM 693 O HOH A 210 9.331 -4.211 1.310 1.00 20.57 O HETATM 694 O HOH A 211 -3.955 5.918 10.855 1.00 19.00 O HETATM 695 O HOH A 212 -15.999 3.623 1.689 1.00 31.07 O HETATM 696 O HOH A 213 2.163 8.168 10.583 1.00 19.53 O HETATM 697 O HOH A 214 -8.943 -7.041 -7.271 1.00 43.72 O HETATM 698 O HOH A 215 0.190 9.426 -6.952 1.00 26.94 O TER 699 HOH A 215 ENDMDL MASTER END