HEADER ELECTRON TRANSPORT 01-OCT-97 1AWD TITLE FERREDOXIN [2FE-2S] OXIDIZED FORM FROM CHLORELLA FUSCA COMPND MOL_ID: 1; COMPND 2 MOLECULE: FERREDOXIN; COMPND 3 CHAIN: NULL SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHLORELLA FUSCA KEYWDS ELECTRON TRANSPORT, EUKARYOTIC, GREEN ALGA, ELECTRON KEYWDS 2 TRANSFER, METALLOPROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR G.M.SHELDRICK REVDAT 1 14-JAN-98 1AWD 0 JRNL AUTH M.T.BES,E.PARISINI,L.A.INDA,L.SARAIVA,M.L.PELEATO, JRNL AUTH 2 G.M.SHELDRICK JRNL TITL STRUCTURE AND SEQUENCE OF FERREDOXIN [2FE-2S] FROM JRNL TITL 2 THE GREEN ALGA CHLORELLA FUSCA JRNL REF TO BE PUBLISHED JRNL REFN 0353 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.40 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 3 CROSS-VALIDATION METHOD : FREE R REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.1466 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.1464 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.1811 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1202 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 24070 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.1368 REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.1364 REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.1715 REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 1029 REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 20412 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 708 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 4 REMARK 3 SOLVENT ATOMS : 126 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 796.000 REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : 647.000 REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : 3 REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : 7544 REMARK 3 NUMBER OF RESTRAINTS : 8916 REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : 0.012 REMARK 3 ANGLE DISTANCES (A) : 0.030 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NONE REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.029 REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.066 REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : 0.063 REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.056 REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : 0.004 REMARK 3 SIMILAR ADP COMPONENTS (A**2) : 0.054 REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.098 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL. 91 (1973) REMARK 3 201-228 REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH AND HUBER REMARK 3 SPECIAL CASE: NO RESTRAINTS ON PROSTHETIC GROUP REMARK 3 (RESIDUE 98) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: ANISOTROPIC REFINEMENT REDUCED REMARK 3 FREE R (NO CUTOFF) BY 3.2% REMARK 4 REMARK 4 1AWD COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 26-APR-1997 REMARK 200 TEMPERATURE (KELVIN) : 103 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG REMARK 200 BEAMLINE : X11 REMARK 200 X-RAY GENERATOR MODEL : NONE REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9091 REMARK 200 MONOCHROMATOR : GE SINGLE CRYSTAL REMARK 200 OPTICS : BENT CRYSTAL REMARK 200 MONOCHROMATOR REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 24157 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.40 REMARK 200 RESOLUTION RANGE LOW (A) : 26.5 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NONE REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 14.5 REMARK 200 R MERGE (I) : 0.047 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 25.0 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.50 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 10.6 REMARK 200 R MERGE FOR SHELL (I) : 0.511 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 3.42 REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: ANOMALOUS REMARK 200 DISPERSION TO FIND THE TWO FE ATOMS USING 2.3 ANGSTROM REMARK 200 CU ROTATING ANODE/MULTIWIRE DATA. THE REMAINING ATOMS REMARK 200 WERE THEN FOUND BY ROTATING A FRAGMENT (FROM ENTRY 1FXL) REMARK 200 ABOUT THE IRON ATOMS TO MINIMIZE THE CORRELATION REMARK 200 COEFFICIENT BETWEEN F(OBS) AND F(CALC). REMARK 200 SOFTWARE USED: SHELX AND AMORE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58. REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.9 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.3 M SODIUM CITRATE, 0.1 M REMARK 280 GLYCINE AT PH 8.0 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 4 3 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -X,Y,-Z REMARK 290 4555 X,-Y,-Z REMARK 290 5555 Z,X,Y REMARK 290 6555 Z,-X,-Y REMARK 290 7555 -Z,-X,Y REMARK 290 8555 -Z,X,-Y REMARK 290 9555 Y,Z,X REMARK 290 10555 -Y,Z,-X REMARK 290 11555 Y,-Z,-X REMARK 290 12555 -Y,-Z,X REMARK 290 13555 Y,X,-Z REMARK 290 14555 -Y,-X,-Z REMARK 290 15555 Y,-X,Z REMARK 290 16555 -Y,X,Z REMARK 290 17555 X,Z,-Y REMARK 290 18555 -X,Z,Y REMARK 290 19555 -X,-Z,-Y REMARK 290 20555 X,-Z,Y REMARK 290 21555 Z,Y,-X REMARK 290 22555 Z,-Y,X REMARK 290 23555 -Z,Y,X REMARK 290 24555 -Z,-Y,-X REMARK 290 25555 1/2+X,1/2+Y,1/2+Z REMARK 290 26555 1/2-X,1/2-Y,1/2+Z REMARK 290 27555 1/2-X,1/2+Y,1/2-Z REMARK 290 28555 1/2+X,1/2-Y,1/2-Z REMARK 290 29555 1/2+Z,1/2+X,1/2+Y REMARK 290 30555 1/2+Z,1/2-X,1/2-Y REMARK 290 31555 1/2-Z,1/2-X,1/2+Y REMARK 290 32555 1/2-Z,1/2+X,1/2-Y REMARK 290 33555 1/2+Y,1/2+Z,1/2+X REMARK 290 34555 1/2-Y,1/2+Z,1/2-X REMARK 290 35555 1/2+Y,1/2-Z,1/2-X REMARK 290 36555 1/2-Y,1/2-Z,1/2+X REMARK 290 37555 1/2+Y,1/2+X,1/2-Z REMARK 290 38555 1/2-Y,1/2-X,1/2-Z REMARK 290 39555 1/2+Y,1/2-X,1/2+Z REMARK 290 40555 1/2-Y,1/2+X,1/2+Z REMARK 290 41555 1/2+X,1/2+Z,1/2-Y REMARK 290 42555 1/2-X,1/2+Z,1/2+Y REMARK 290 43555 1/2-X,1/2-Z,1/2-Y REMARK 290 44555 1/2+X,1/2-Z,1/2+Y REMARK 290 45555 1/2+Z,1/2+Y,1/2-X REMARK 290 46555 1/2+Z,1/2-Y,1/2+X REMARK 290 47555 1/2-Z,1/2+Y,1/2+X REMARK 290 48555 1/2-Z,1/2-Y,1/2-X REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 13 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 13 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 14 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 14 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 15 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 16 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 16 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 17 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 17 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 18 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 18 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 18 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 19 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 19 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 19 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 20 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 20 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 20 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 21 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 21 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 21 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 22 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 22 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 22 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 23 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 23 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 23 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 24 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 24 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 24 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 25 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 25 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY3 25 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY1 26 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 26 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY3 26 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY1 27 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 27 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY3 27 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY1 28 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 28 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY3 28 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY1 29 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY2 29 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 29 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY1 30 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY2 30 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 30 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY1 31 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY2 31 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 31 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY1 32 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY2 32 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 32 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY1 33 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY2 33 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY3 33 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 34 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY2 34 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY3 34 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 35 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY2 35 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY3 35 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 36 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY2 36 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY3 36 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 37 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY2 37 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 37 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY1 38 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY2 38 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 38 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY1 39 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY2 39 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 39 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY1 40 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY2 40 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY3 40 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY1 41 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 41 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY3 41 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY1 42 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 42 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY3 42 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY1 43 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 43 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY3 43 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY1 44 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY2 44 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY3 44 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY1 45 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY2 45 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY3 45 -1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 46 0.000000 0.000000 1.000000 56.21767 REMARK 290 SMTRY2 46 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY3 46 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 47 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY2 47 0.000000 1.000000 0.000000 56.21767 REMARK 290 SMTRY3 47 1.000000 0.000000 0.000000 56.21767 REMARK 290 SMTRY1 48 0.000000 0.000000 -1.000000 56.21767 REMARK 290 SMTRY2 48 0.000000 -1.000000 0.000000 56.21767 REMARK 290 SMTRY3 48 -1.000000 0.000000 0.000000 56.21767 REMARK 290 REMARK 290 REMARK: NULL REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 HOH 178 LIES ON A SPECIAL POSITION. 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. SOME OF THESE MAY BE ATOMS REMARK 500 LOCATED ON SPECIAL POSITIONS IN THE CELL. ATOMS WITH REMARK 500 NON-BLANK ALTERNATE LOCATION INDICATORS ARE NOT INCLUDED REMARK 500 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 178 O HOH 178 19566 0.01 REMARK 999 REMARK 999 SEQUENCE REMARK 999 RESIDUES 37, 42, 45 - 53, 69 - 82, AND 91 - 94 WERE REMARK 999 ASSIGNED ON THE BASIS OF THE XRAY DATA ALONE; THE REMARK 999 REMAINING RESIDUES WERE ALSO SEQUENCED CHEMICALLY. IN REMARK 999 VIEW OF THE HIGH RESOLUTION AND HIGH QUALITY OF THE MAPS REMARK 999 THERE SHOULD NOT BE MANY ERRORS IN THE XRAY SEQUENCE. REMARK 999 REMARK 999 IT APPEARS THAT SER 9 IS PARTIALLY PHOSPHORYLATED, BUT REMARK 999 THE PHOSPHATE WAS NOT INCLUDED IN THE MODEL. DBREF 1AWD 1 94 PDB 1AWD 1AWD 1 94 SEQRES 1 94 TYR LYS VAL THR LEU LYS THR PRO SER GLY GLU GLU THR SEQRES 2 94 ILE GLU CYS PRO GLU ASP THR TYR ILE LEU ASP ALA ALA SEQRES 3 94 GLU GLU ALA GLY LEU ASP LEU PRO TYR SER CYS ARG ALA SEQRES 4 94 GLY ALA CYS SER SER CYS ALA GLY LYS VAL GLU SER GLY SEQRES 5 94 GLU VAL ASP GLN SER ASP GLN SER PHE LEU ASP ASP ALA SEQRES 6 94 GLN MET GLY LYS GLY PHE VAL LEU THR CYS VAL ALA TYR SEQRES 7 94 PRO THR SER ASP VAL THR ILE LEU THR HIS GLN GLU ALA SEQRES 8 94 ALA LEU TYR HET FES 98 4 HETNAM FES FE2/S2 (INORGANIC) CLUSTER FORMUL 2 FES FE2 S2 FORMUL 3 HOH *126(H2 O1) HELIX 1 1 ILE 22 GLU 28 1 7 HELIX 2 2 ASP 64 GLY 68 1 5 HELIX 3 3 THR 74 VAL 76 5 3 HELIX 4 4 GLU 90 ALA 92 5 3 SHEET 1 A 5 GLY 10 GLU 15 0 SHEET 2 A 5 LYS 2 THR 7 -1 N THR 7 O GLY 10 SHEET 3 A 5 VAL 83 LEU 86 1 N VAL 83 O THR 4 SHEET 4 A 5 ALA 46 SER 51 -1 N SER 51 O THR 84 SHEET 5 A 5 PHE 71 LEU 73 -1 N VAL 72 O GLY 47 LINK FE1 FES 98 SG CYS 37 LINK FE1 FES 98 SG CYS 42 LINK FE2 FES 98 SG CYS 45 LINK FE2 FES 98 SG CYS 75 CRYST1 112.440 112.440 112.440 90.00 90.00 90.00 I 4 3 2 48 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 0.008894 0.000000 0.000000 0.00000 SCALE2 0.000000 0.008894 0.000000 0.00000 SCALE3 0.000000 0.000000 0.008894 0.00000 ATOM 1 N TYR 1 9.546 65.697 51.636 1.00 22.99 N ANISOU 1 N TYR 1 3753 2794 2187 -1031 382 384 N ATOM 2 CA TYR 1 10.603 66.735 51.705 1.00 19.99 C ANISOU 2 CA TYR 1 3295 2435 1866 -543 -47 370 C ATOM 3 C TYR 1 10.214 67.921 50.834 1.00 19.81 C ANISOU 3 C TYR 1 3246 2228 2054 -419 -233 161 C ATOM 4 O TYR 1 9.388 67.770 49.922 1.00 21.12 O ANISOU 4 O TYR 1 3248 2372 2405 -255 -497 127 O ATOM 5 CB TYR 1 11.968 66.219 51.270 1.00 20.51 C ANISOU 5 CB TYR 1 3289 2427 2078 -359 -290 292 C ATOM 6 CG TYR 1 12.545 65.150 52.185 1.00 22.65 C ANISOU 6 CG TYR 1 4197 2329 2080 -146 -630 89 C ATOM 7 CD1 TYR 1 12.817 65.544 53.517 1.00 25.58 C ANISOU 7 CD1 TYR 1 4783 2789 2148 -4 -886 46 C ATOM 8 CD2 TYR 1 12.802 63.855 51.803 1.00 23.32 C ANISOU 8 CD2 TYR 1 4200 2072 2586 -656 -422 152 C ATOM 9 CE1 TYR 1 13.348 64.616 54.414 1.00 25.52 C ANISOU 9 CE1 TYR 1 5153 2574 1968 -239 -595 172 C ATOM 10 CE2 TYR 1 13.339 62.928 52.704 1.00 25.82 C ANISOU 10 CE2 TYR 1 5504 1953 2353 -345 69 253 C ATOM 11 CZ TYR 1 13.602 63.325 53.996 1.00 29.61 C ANISOU 11 CZ TYR 1 6481 2146 2622 -674 -760 348 C ATOM 12 OH TYR 1 14.118 62.435 54.916 1.00 32.76 O ANISOU 12 OH TYR 1 7073 2766 2609 406 -374 302 O ATOM 13 N LYS 2 10.817 69.072 51.099 1.00 19.04 N ANISOU 13 N LYS 2 3126 2263 1847 -393 -32 127 N ATOM 14 CA LYS 2 10.569 70.251 50.290 1.00 17.90 C ANISOU 14 CA LYS 2 2792 2099 1910 -87 266 -8 C ATOM 15 C LYS 2 11.571 70.301 49.170 1.00 17.00 C ANISOU 15 C LYS 2 2613 1995 1852 -246 80 -29 C ATOM 16 O LYS 2 12.768 70.207 49.401 1.00 17.74 O ANISOU 16 O LYS 2 2608 2157 1974 -167 129 241 O ATOM 17 CB LYS 2 10.708 71.463 51.207 1.00 21.00 C ANISOU 17 CB LYS 2 3181 2382 2415 116 251 -415 C ATOM 18 CG LYS 2 10.683 72.800 50.526 1.00 23.94 C ANISOU 18 CG LYS 2 4248 2229 2618 -297 -166 -510 C ATOM 19 CD LYS 2 10.826 73.936 51.534 1.00 25.65 C ANISOU 19 CD LYS 2 4519 2602 2627 -526 -66 -770 C ATOM 20 CE LYS 2 12.282 74.227 51.902 1.00 28.65 C ANISOU 20 CE LYS 2 4538 3096 3253 -910 -6 -874 C ATOM 21 NZ LYS 2 12.386 75.088 53.149 1.00 31.48 N ANISOU 21 NZ LYS 2 3397 3791 4775 -340 -95 -2150 N ATOM 22 N VAL 3 11.121 70.417 47.952 1.00 18.22 N ANISOU 22 N VAL 3 2686 2418 1819 -262 101 -3 N ATOM 23 CA VAL 3 11.997 70.505 46.782 1.00 17.60 C ANISOU 23 CA VAL 3 2867 1896 1925 -368 298 -122 C ATOM 24 C VAL 3 11.824 71.909 46.184 1.00 17.68 C ANISOU 24 C VAL 3 2770 1977 1969 -231 157 -104 C ATOM 25 O VAL 3 10.712 72.292 45.788 1.00 19.75 O ANISOU 25 O VAL 3 2883 2475 2148 -190 -45 16 O ATOM 26 CB VAL 3 11.705 69.429 45.745 1.00 18.29 C ANISOU 26 CB VAL 3 3111 1983 1854 -274 -33 -51 C ATOM 27 CG1 VAL 3 12.613 69.567 44.502 1.00 21.99 C ANISOU 27 CG1 VAL 3 4390 2301 1664 -384 352 15 C ATOM 28 CG2 VAL 3 11.840 68.051 46.388 1.00 19.42 C ANISOU 28 CG2 VAL 3 3559 1893 1928 -433 261 -49 C ATOM 29 N THR 4 12.940 72.621 46.138 1.00 17.81 N ANISOU 29 N THR 4 2897 2153 1716 -367 43 323 N ATOM 30 CA THR 4 13.023 73.952 45.551 1.00 18.03 C ANISOU 30 CA THR 4 2952 2124 1776 -256 144 277 C ATOM 31 C THR 4 13.586 73.775 44.139 1.00 18.13 C ANISOU 31 C THR 4 2847 2250 1790 -119 173 394 C ATOM 32 O THR 4 14.730 73.331 43.984 1.00 20.47 O ANISOU 32 O THR 4 2934 2819 2026 202 41 -2 O ATOM 33 CB THR 4 13.920 74.848 46.385 1.00 18.63 C ANISOU 33 CB THR 4 2863 2090 2125 -226 261 5 C ATOM 34 OG1 THR 4 13.385 74.927 47.718 1.00 21.29 O ANISOU 34 OG1 THR 4 3738 2351 1998 32 167 -71 O ATOM 35 CG2 THR 4 13.994 76.255 45.792 1.00 22.01 C ANISOU 35 CG2 THR 4 3980 2005 2376 -264 134 -25 C ATOM 36 N LEU 5 12.768 74.103 43.137 1.00 19.37 N ANISOU 36 N LEU 5 3088 2505 1767 305 131 238 N ATOM 37 CA LEU 5 13.173 73.979 41.732 1.00 17.74 C ANISOU 37 CA LEU 5 3042 1940 1760 101 138 280 C ATOM 38 C LEU 5 13.421 75.353 41.171 1.00 20.49 C ANISOU 38 C LEU 5 3801 1869 2115 32 512 84 C ATOM 39 O LEU 5 12.552 76.228 41.165 1.00 23.52 O ANISOU 39 O LEU 5 4469 1766 2703 318 828 365 O ATOM 40 CB LEU 5 12.059 73.272 40.995 1.00 19.30 C ANISOU 40 CB LEU 5 3030 2318 1984 26 261 -29 C ATOM 41 CG LEU 5 11.729 71.857 41.470 1.00 18.74 C ANISOU 41 CG LEU 5 2825 2444 1852 -166 -195 126 C ATOM 42 CD1 LEU 5 10.361 71.414 40.949 1.00 22.97 C ANISOU 42 CD1 LEU 5 2874 3108 2745 -292 -295 -402 C ATOM 43 CD2 LEU 5 12.765 70.846 41.066 1.00 20.83 C ANISOU 43 CD2 LEU 5 3028 2381 2505 -1 -215 259 C ATOM 44 N LYS 6 14.644 75.564 40.673 1.00 21.62 N ANISOU 44 N LYS 6 4043 1813 2358 -375 660 -17 N ATOM 45 CA LYS 6 15.007 76.823 40.030 1.00 21.40 C ANISOU 45 CA LYS 6 3961 1642 2530 -211 123 209 C ATOM 46 C LYS 6 14.892 76.578 38.528 1.00 22.36 C ANISOU 46 C LYS 6 4074 1938 2485 -346 162 299 C ATOM 47 O LYS 6 15.726 75.929 37.913 1.00 22.05 O ANISOU 47 O LYS 6 3542 2662 2175 -382 141 415 O ATOM 48 CB LYS 6 16.406 77.249 40.413 1.00 23.69 C ANISOU 48 CB LYS 6 4183 2181 2637 -708 303 -253 C ATOM 49 CG LYS 6 16.541 77.478 41.930 1.00 27.79 C ANISOU 49 CG LYS 6 4793 3255 2512 -325 -212 203 C ATOM 50 CD LYS 6 18.000 77.702 42.254 1.00 33.98 C ANISOU 50 CD LYS 6 5105 4327 3480 -256 -1111 830 C ATOM 51 CE LYS 6 18.295 78.700 43.331 1.00 41.08 C ANISOU 51 CE LYS 6 5752 4850 5006 -608 -1954 103 C ATOM 52 NZ LYS 6 19.771 79.029 43.458 1.00 47.92 N ANISOU 52 NZ LYS 6 5773 4773 7661 -556 -2662 594 N ATOM 53 N THR 7 13.796 77.113 37.998 1.00 23.65 N ANISOU 53 N THR 7 4229 2476 2279 53 285 180 N ATOM 54 CA THR 7 13.420 76.830 36.621 1.00 23.15 C ANISOU 54 CA THR 7 4425 2184 2185 -217 247 255 C ATOM 55 C THR 7 13.538 78.094 35.782 1.00 23.50 C ANISOU 55 C THR 7 4380 2068 2480 -263 257 270 C ATOM 56 O THR 7 13.651 79.182 36.337 1.00 27.26 O ANISOU 56 O THR 7 5425 2056 2879 113 204 146 O ATOM 57 CB THR 7 11.967 76.367 36.534 1.00 25.40 C ANISOU 57 CB THR 7 4497 1885 3269 -233 -268 893 C ATOM 58 OG1 THR 7 11.111 77.525 36.642 1.00 29.27 O ANISOU 58 OG1 THR 7 4810 2613 3697 406 646 1211 O ATOM 59 CG2 THR 7 11.619 75.408 37.664 1.00 25.36 C ANISOU 59 CG2 THR 7 4277 2458 2899 51 263 866 C ATOM 60 N PRO 8 13.520 77.987 34.484 1.00 24.69 N ANISOU 60 N PRO 8 4778 2138 2464 -127 236 461 N ATOM 61 CA PRO 8 13.678 79.191 33.663 1.00 26.74 C ANISOU 61 CA PRO 8 5191 2254 2716 34 139 613 C ATOM 62 C PRO 8 12.683 80.297 33.959 1.00 29.04 C ANISOU 62 C PRO 8 5095 2609 3331 466 -986 316 C ATOM 63 O PRO 8 13.047 81.462 33.876 1.00 32.44 O ANISOU 63 O PRO 8 6200 2516 3610 680 412 685 O ATOM 64 CB PRO 8 13.441 78.678 32.225 1.00 28.39 C ANISOU 64 CB PRO 8 5411 2701 2675 -34 -138 735 C ATOM 65 CG PRO 8 13.908 77.248 32.318 1.00 28.12 C ANISOU 65 CG PRO 8 5782 2452 2450 -229 504 562 C ATOM 66 CD PRO 8 13.429 76.772 33.639 1.00 25.24 C ANISOU 66 CD PRO 8 4938 2400 2251 -497 130 375 C ATOM 67 N SER 9 11.454 79.945 34.235 1.00 32.27 N ANISOU 67 N SER 9 5252 3288 3721 703 -252 742 N ATOM 68 CA SER 9 10.338 80.820 34.530 1.00 37.48 C ANISOU 68 CA SER 9 5993 3975 4274 1416 384 1280 C ATOM 69 C SER 9 10.266 81.233 35.985 1.00 39.75 C ANISOU 69 C SER 9 6917 3916 4270 1889 681 1333 C ATOM 70 O SER 9 9.331 81.965 36.316 1.00 40.27 O ANISOU 70 O SER 9 5009 5617 4673 1137 463 615 O ATOM 71 CB SER 9 9.001 80.138 34.221 1.00 39.76 C ANISOU 71 CB SER 9 5408 4645 5053 1739 328 1630 C ATOM 72 OG SER 9 8.961 78.861 34.817 1.00 56.99 O ANISOU 72 OG SER 9 7776 6812 7065 -749 -591 4269 O ATOM 73 N GLY 10 11.176 80.805 36.845 1.00 37.92 N ANISOU 73 N GLY 10 7242 3461 3703 2150 985 1390 N ATOM 74 CA GLY 10 11.208 81.182 38.242 1.00 37.02 C ANISOU 74 CA GLY 10 7576 2611 3877 1331 1002 1224 C ATOM 75 C GLY 10 11.437 79.999 39.165 1.00 31.91 C ANISOU 75 C GLY 10 6742 2128 3253 942 1046 728 C ATOM 76 O GLY 10 11.463 78.825 38.823 1.00 25.86 O ANISOU 76 O GLY 10 4235 2137 3455 420 222 497 O ATOM 77 N GLU 11 11.589 80.366 40.448 1.00 30.32 N ANISOU 77 N GLU 11 6027 2009 3486 328 692 524 N ATOM 78 CA GLU 11 11.622 79.333 41.494 1.00 26.63 C ANISOU 78 CA GLU 11 5220 1808 3090 5 464 243 C ATOM 79 C GLU 11 10.263 78.764 41.849 1.00 26.13 C ANISOU 79 C GLU 11 4873 1802 3255 525 675 142 C ATOM 80 O GLU 11 9.251 79.479 41.991 1.00 30.92 O ANISOU 80 O GLU 11 5533 2477 3738 1222 910 371 O ATOM 81 CB GLU 11 12.248 80.008 42.718 1.00 31.43 C ANISOU 81 CB GLU 11 6077 2226 3638 -6 -44 -74 C ATOM 82 CG GLU 11 12.743 78.952 43.680 1.00 34.74 C ANISOU 82 CG GLU 11 6709 2640 3853 -11 -752 4 C ATOM 83 CD GLU 11 13.396 79.687 44.843 1.00 41.92 C ANISOU 83 CD GLU 11 8173 3396 4357 -441 -1381 -198 C ATOM 84 OE1 GLU 11 12.671 80.022 45.795 1.00 49.36 O ANISOU 84 OE1 GLU 11 10165 4487 4102 -486 -926 -742 O ATOM 85 OE2 GLU 11 14.611 79.913 44.705 1.00 51.69 O ANISOU 85 OE2 GLU 11 8113 4058 7468 -799 -1843 -1604 O ATOM 86 N GLU 12 10.178 77.450 41.992 1.00 23.81 N ANISOU 86 N GLU 12 4232 1947 2869 256 267 351 N ATOM 87 CA GLU 12 8.971 76.766 42.447 1.00 24.31 C ANISOU 87 CA GLU 12 4056 2622 2557 -30 -142 261 C ATOM 88 C GLU 12 9.261 75.934 43.669 1.00 22.50 C ANISOU 88 C GLU 12 3531 2447 2571 350 368 311 C ATOM 89 O GLU 12 10.333 75.333 43.684 1.00 28.72 O ANISOU 89 O GLU 12 3725 3650 3537 861 1037 1297 O ATOM 90 CB GLU 12 8.462 75.779 41.390 1.00 24.48 C ANISOU 90 CB GLU 12 4269 2492 2542 136 330 -92 C ATOM 91 CG GLU 12 8.302 76.483 40.048 1.00 27.76 C ANISOU 91 CG GLU 12 4656 3592 2299 689 417 -83 C ATOM 92 CD GLU 12 7.081 77.356 39.935 1.00 30.76 C ANISOU 92 CD GLU 12 5075 3343 3268 830 161 236 C ATOM 93 OE1 GLU 12 6.326 77.414 40.908 1.00 32.86 O ANISOU 93 OE1 GLU 12 4351 4107 4028 977 317 -133 O ATOM 94 OE2 GLU 12 6.872 77.993 38.857 1.00 39.39 O ANISOU 94 OE2 GLU 12 6946 3763 4258 933 -290 1081 O ATOM 95 N THR 13 8.394 75.839 44.641 1.00 24.05 N ANISOU 95 N THR 13 3454 2523 3159 521 628 541 N ATOM 96 CA THR 13 8.593 74.927 45.765 1.00 22.37 C ANISOU 96 CA THR 13 3494 2343 2663 7 412 286 C ATOM 97 C THR 13 7.491 73.887 45.770 1.00 20.87 C ANISOU 97 C THR 13 2753 2357 2821 370 488 113 C ATOM 98 O THR 13 6.329 74.256 45.634 1.00 26.12 O ANISOU 98 O THR 13 2968 2967 3988 790 691 280 O ATOM 99 CB THR 13 8.589 75.708 47.085 1.00 26.55 C ANISOU 99 CB THR 13 4318 2666 3106 -102 290 -107 C ATOM 100 OG1 THR 13 9.551 76.740 46.956 1.00 30.62 O ANISOU 100 OG1 THR 13 5172 3160 3302 -780 916 -558 O ATOM 101 CG2 THR 13 8.979 74.809 48.269 1.00 32.46 C ANISOU 101 CG2 THR 13 6663 2987 2684 -110 -117 -236 C ATOM 102 N ILE 14 7.830 72.633 45.871 1.00 19.83 N ANISOU 102 N ILE 14 2737 2234 2561 267 539 -3 N ATOM 103 CA ILE 14 6.851 71.558 45.916 1.00 20.12 C ANISOU 103 CA ILE 14 2833 2454 2358 84 460 -79 C ATOM 104 C ILE 14 7.200 70.650 47.078 1.00 20.77 C ANISOU 104 C ILE 14 3398 2164 2329 -251 20 -230 C ATOM 105 O ILE 14 8.306 70.710 47.628 1.00 21.14 O ANISOU 105 O ILE 14 3171 2708 2153 -276 318 101 O ATOM 106 CB ILE 14 6.848 70.739 44.612 1.00 21.08 C ANISOU 106 CB ILE 14 3012 2750 2249 98 100 -28 C ATOM 107 CG1 ILE 14 8.144 69.979 44.384 1.00 20.04 C ANISOU 107 CG1 ILE 14 3193 2295 2125 14 -27 -434 C ATOM 108 CG2 ILE 14 6.529 71.657 43.420 1.00 23.98 C ANISOU 108 CG2 ILE 14 2694 3792 2627 -100 -117 608 C ATOM 109 CD1 ILE 14 8.263 69.127 43.146 1.00 22.72 C ANISOU 109 CD1 ILE 14 3452 2768 2411 -61 -284 -824 C ATOM 110 N GLU 15 6.258 69.811 47.488 1.00 19.45 N ANISOU 110 N GLU 15 3097 2171 2124 -7 42 -238 N ATOM 111 CA GLU 15 6.492 68.752 48.454 1.00 18.60 C ANISOU 111 CA GLU 15 2685 2312 2070 -103 41 -208 C ATOM 112 C GLU 15 6.604 67.436 47.718 1.00 18.21 C ANISOU 112 C GLU 15 2466 2151 2303 -203 -32 -128 C ATOM 113 O GLU 15 5.820 67.133 46.839 1.00 23.35 O ANISOU 113 O GLU 15 3123 2499 3249 273 -788 -800 O ATOM 114 CB GLU 15 5.337 68.741 49.441 1.00 26.36 C ANISOU 114 CB GLU 15 4143 2443 3429 -238 1512 -134 C ATOM 115 CG AGLU 15 5.262 67.499 50.330 0.65 28.20 C ANISOU 115 CG AGLU 15 4419 2587 3709 -20 1600 134 C ATOM 116 CG BGLU 15 5.296 69.952 50.357 0.35 25.74 C ANISOU 116 CG BGLU 15 3262 2867 3650 -830 1663 -570 C ATOM 117 CD AGLU 15 6.351 67.500 51.379 0.65 34.05 C ANISOU 117 CD AGLU 15 5108 4060 3769 -69 1211 514 C ATOM 118 CD BGLU 15 6.559 70.505 50.958 0.35 30.18 C ANISOU 118 CD BGLU 15 3405 4151 3909 -773 1091 -393 C ATOM 119 OE1AGLU 15 6.672 68.647 51.754 0.65 35.95 O ANISOU 119 OE1AGLU 15 5998 4660 3002 -863 910 451 O ATOM 120 OE1BGLU 15 7.252 69.814 51.729 0.35 36.95 O ANISOU 120 OE1BGLU 15 5217 6961 1860 -445 947 89 O ATOM 121 OE2AGLU 15 6.861 66.447 51.824 0.65 34.60 O ANISOU 121 OE2AGLU 15 4618 4969 3561 767 2016 827 O ATOM 122 OE2BGLU 15 6.942 71.676 50.723 0.35 36.19 O ANISOU 122 OE2BGLU 15 3347 4150 6254 -1376 859 -1120 O ATOM 123 N CYS 16 7.622 66.661 48.046 1.00 18.71 N ANISOU 123 N CYS 16 2686 2471 1952 51 126 -128 N ATOM 124 CA CYS 16 7.851 65.385 47.404 1.00 17.30 C ANISOU 124 CA CYS 16 2359 2268 1945 -164 61 -145 C ATOM 125 C CYS 16 8.226 64.377 48.480 1.00 19.34 C ANISOU 125 C CYS 16 3120 2439 1790 -193 268 -4 C ATOM 126 O CYS 16 9.295 64.482 49.117 1.00 20.14 O ANISOU 126 O CYS 16 3223 2582 1846 141 93 140 O ATOM 127 CB CYS 16 8.999 65.518 46.414 1.00 18.17 C ANISOU 127 CB CYS 16 2693 2038 2175 155 327 243 C ATOM 128 SG CYS 16 9.344 63.993 45.496 1.00 18.39 S ANISOU 128 SG CYS 16 2705 2283 2001 -55 285 -8 S ATOM 129 N PRO 17 7.381 63.362 48.650 1.00 22.38 N ANISOU 129 N PRO 17 3287 2824 2394 -319 801 233 N ATOM 130 CA PRO 17 7.706 62.265 49.567 1.00 24.93 C ANISOU 130 CA PRO 17 4151 2790 2532 -282 1063 333 C ATOM 131 C PRO 17 9.003 61.560 49.168 1.00 24.93 C ANISOU 131 C PRO 17 4061 2959 2453 -32 881 877 C ATOM 132 O PRO 17 9.433 61.553 48.029 1.00 20.98 O ANISOU 132 O PRO 17 3485 2157 2327 -346 676 514 O ATOM 133 CB PRO 17 6.549 61.270 49.425 1.00 31.87 C ANISOU 133 CB PRO 17 4347 3516 4246 -877 1355 917 C ATOM 134 CG PRO 17 5.414 62.070 48.884 1.00 31.20 C ANISOU 134 CG PRO 17 3977 3965 3911 -1032 1262 742 C ATOM 135 CD PRO 17 6.061 63.143 48.028 1.00 25.25 C ANISOU 135 CD PRO 17 3267 3427 2900 -892 841 174 C ATOM 136 N GLU 18 9.573 60.894 50.164 1.00 26.87 N ANISOU 136 N GLU 18 5069 2854 2285 -94 247 404 N ATOM 137 CA GLU 18 10.848 60.208 50.036 1.00 24.12 C ANISOU 137 CA GLU 18 4927 2443 1795 -291 -436 423 C ATOM 138 C GLU 18 10.687 59.050 49.053 1.00 25.45 C ANISOU 138 C GLU 18 4793 2628 2247 -567 -59 39 C ATOM 139 O GLU 18 11.718 58.596 48.564 1.00 26.10 O ANISOU 139 O GLU 18 4843 2595 2479 -510 -38 158 O ATOM 140 CB GLU 18 11.430 59.702 51.356 1.00 32.11 C ANISOU 140 CB GLU 18 6635 3895 1671 205 -472 787 C ATOM 141 CG AGLU 18 10.928 58.324 51.743 0.55 38.73 C ANISOU 141 CG AGLU 18 7575 5077 2065 -650 -205 2029 C ATOM 142 CG BGLU 18 11.140 60.375 52.665 0.45 39.11 C ANISOU 142 CG BGLU 18 8304 4654 1903 413 -990 110 C ATOM 143 CD AGLU 18 9.528 58.317 52.323 0.55 47.00 C ANISOU 143 CD AGLU 18 8249 7336 2271 -736 647 2226 C ATOM 144 CD BGLU 18 11.550 59.622 53.911 0.45 43.22 C ANISOU 144 CD BGLU 18 9477 5317 1626 -473 -665 624 C ATOM 145 OE1AGLU 18 8.858 59.382 52.324 0.55 53.95 O ANISOU 145 OE1AGLU 18 7983 8912 3602 421 953 2874 O ATOM 146 OE1BGLU 18 12.223 58.580 53.826 0.45 45.60 O ANISOU 146 OE1BGLU 18 9280 4957 3087 -623 -1052 1964 O ATOM 147 OE2AGLU 18 9.118 57.213 52.770 0.55 63.09 O ANISOU 147 OE2AGLU 18 10633 8283 5054 -1281 3221 2881 O ATOM 148 OE2BGLU 18 11.150 60.150 54.974 0.45 54.39 O ANISOU 148 OE2BGLU 18 13176 5777 1713 -2632 -383 -769 O ATOM 149 N ASP 19 9.452 58.626 48.807 1.00 24.56 N ANISOU 149 N ASP 19 4833 2229 2269 -532 -185 514 N ATOM 150 CA ASP 19 9.256 57.501 47.891 1.00 25.00 C ANISOU 150 CA ASP 19 4714 2157 2626 -636 -313 510 C ATOM 151 C ASP 19 8.600 57.897 46.585 1.00 20.84 C ANISOU 151 C ASP 19 3489 2156 2275 -673 294 336 C ATOM 152 O ASP 19 8.021 57.058 45.890 1.00 21.92 O ANISOU 152 O ASP 19 3293 2389 2645 -727 216 225 O ATOM 153 CB ASP 19 8.443 56.411 48.586 1.00 30.94 C ANISOU 153 CB ASP 19 5967 2964 2824 -1645 -839 1057 C ATOM 154 CG ASP 19 7.058 56.872 48.958 1.00 35.77 C ANISOU 154 CG ASP 19 6577 3854 3160 -1868 889 1361 C ATOM 155 OD1 ASP 19 6.731 58.069 48.810 1.00 42.56 O ANISOU 155 OD1 ASP 19 7467 3516 5190 -1372 3825 -70 O ATOM 156 OD2 ASP 19 6.256 56.011 49.387 1.00 46.13 O ANISOU 156 OD2 ASP 19 7898 4517 5111 -2845 1710 1043 O ATOM 157 N THR 20 8.686 59.175 46.237 1.00 19.72 N ANISOU 157 N THR 20 3391 2055 2047 -274 422 259 N ATOM 158 CA THR 20 8.179 59.697 45.001 1.00 17.78 C ANISOU 158 CA THR 20 2648 2202 1907 -319 410 71 C ATOM 159 C THR 20 9.279 60.373 44.198 1.00 16.43 C ANISOU 159 C THR 20 2326 2034 1883 -154 357 61 C ATOM 160 O THR 20 10.081 61.097 44.763 1.00 16.91 O ANISOU 160 O THR 20 2451 1816 2157 -30 230 -21 O ATOM 161 CB THR 20 7.067 60.738 45.315 1.00 19.69 C ANISOU 161 CB THR 20 2356 2784 2342 -233 533 8 C ATOM 162 OG1 THR 20 6.009 60.007 45.939 1.00 23.51 O ANISOU 162 OG1 THR 20 2713 3621 2599 -548 762 241 O ATOM 163 CG2 THR 20 6.493 61.394 44.101 1.00 19.84 C ANISOU 163 CG2 THR 20 2463 2575 2501 85 647 41 C ATOM 164 N TYR 21 9.336 60.137 42.899 1.00 16.39 N ANISOU 164 N TYR 21 2457 1874 1895 -108 374 93 N ATOM 165 CA TYR 21 10.328 60.817 42.087 1.00 16.12 C ANISOU 165 CA TYR 21 2482 1711 1930 -87 526 -93 C ATOM 166 C TYR 21 10.046 62.319 41.966 1.00 15.66 C ANISOU 166 C TYR 21 2184 1791 1976 54 876 -93 C ATOM 167 O TYR 21 8.923 62.749 41.909 1.00 16.76 O ANISOU 167 O TYR 21 2208 2145 2014 98 486 -136 O ATOM 168 CB TYR 21 10.324 60.239 40.691 1.00 15.54 C ANISOU 168 CB TYR 21 2271 1593 2039 -113 506 -34 C ATOM 169 CG TYR 21 10.693 58.784 40.531 1.00 15.89 C ANISOU 169 CG TYR 21 2336 1724 1976 142 568 -90 C ATOM 170 CD1 TYR 21 11.788 58.222 41.183 1.00 16.86 C ANISOU 170 CD1 TYR 21 2455 1748 2205 -5 469 242 C ATOM 171 CD2 TYR 21 9.981 57.953 39.698 1.00 17.82 C ANISOU 171 CD2 TYR 21 2842 1446 2482 -168 121 221 C ATOM 172 CE1 TYR 21 12.087 56.893 40.978 1.00 18.18 C ANISOU 172 CE1 TYR 21 2470 1622 2814 -72 65 268 C ATOM 173 CE2 TYR 21 10.292 56.630 39.466 1.00 18.10 C ANISOU 173 CE2 TYR 21 2692 1551 2634 -84 28 116 C ATOM 174 CZ TYR 21 11.362 56.098 40.136 1.00 18.52 C ANISOU 174 CZ TYR 21 2265 1785 2987 11 236 0 C ATOM 175 OH TYR 21 11.697 54.785 39.951 1.00 20.78 O ANISOU 175 OH TYR 21 2980 1832 3083 288 -47 -156 O ATOM 176 N ILE 22 11.116 63.111 41.893 1.00 15.40 N ANISOU 176 N ILE 22 2358 1768 1727 -102 171 130 N ATOM 177 CA ILE 22 10.986 64.545 41.803 1.00 15.23 C ANISOU 177 CA ILE 22 2414 1755 1618 32 250 25 C ATOM 178 C ILE 22 10.098 64.945 40.624 1.00 15.58 C ANISOU 178 C ILE 22 2356 1957 1605 150 360 111 C ATOM 179 O ILE 22 9.219 65.805 40.753 1.00 16.52 O ANISOU 179 O ILE 22 2520 1730 2028 122 131 1 O ATOM 180 CB ILE 22 12.377 65.209 41.779 1.00 17.10 C ANISOU 180 CB ILE 22 2513 1731 2253 -79 170 -104 C ATOM 181 CG1 ILE 22 13.047 65.059 43.145 1.00 24.47 C ANISOU 181 CG1 ILE 22 3227 2547 3523 49 -1150 399 C ATOM 182 CG2 ILE 22 12.290 66.669 41.388 1.00 18.68 C ANISOU 182 CG2 ILE 22 2560 1842 2696 -185 -123 112 C ATOM 183 CD1 ILE 22 14.484 65.341 43.224 1.00 30.18 C ANISOU 183 CD1 ILE 22 3527 4304 3637 -786 -1047 791 C ATOM 184 N LEU 23 10.264 64.353 39.441 1.00 15.42 N ANISOU 184 N LEU 23 2301 2028 1530 106 420 261 N ATOM 185 CA LEU 23 9.466 64.712 38.291 1.00 15.58 C ANISOU 185 CA LEU 23 2294 1988 1637 -3 269 112 C ATOM 186 C LEU 23 8.000 64.418 38.522 1.00 16.42 C ANISOU 186 C LEU 23 2289 2105 1844 25 370 5 C ATOM 187 O LEU 23 7.162 65.243 38.134 1.00 17.10 O ANISOU 187 O LEU 23 2288 2091 2118 -5 281 -45 O ATOM 188 CB LEU 23 9.989 63.984 37.056 1.00 15.86 C ANISOU 188 CB LEU 23 2119 2184 1723 359 84 -12 C ATOM 189 CG LEU 23 9.268 64.261 35.741 1.00 16.61 C ANISOU 189 CG LEU 23 2205 2435 1672 296 203 58 C ATOM 190 CD1 LEU 23 9.413 65.737 35.404 1.00 19.19 C ANISOU 190 CD1 LEU 23 2622 2566 2104 262 159 465 C ATOM 191 CD2 LEU 23 9.779 63.355 34.649 1.00 19.24 C ANISOU 191 CD2 LEU 23 2338 3156 1816 539 95 -339 C ATOM 192 N ASP 24 7.716 63.289 39.137 1.00 16.46 N ANISOU 192 N ASP 24 2210 2000 2045 19 450 -48 N ATOM 193 CA ASP 24 6.324 62.952 39.393 1.00 16.82 C ANISOU 193 CA ASP 24 2188 2418 1784 -57 365 18 C ATOM 194 C ASP 24 5.703 63.963 40.343 1.00 17.17 C ANISOU 194 C ASP 24 2071 2451 2001 -166 445 -93 C ATOM 195 O ASP 24 4.567 64.409 40.153 1.00 18.71 O ANISOU 195 O ASP 24 2335 2584 2189 136 278 -98 O ATOM 196 CB ASP 24 6.230 61.553 39.965 1.00 17.45 C ANISOU 196 CB ASP 24 2000 2435 2195 -186 422 -37 C ATOM 197 CG ASP 24 6.383 60.454 38.947 1.00 21.88 C ANISOU 197 CG ASP 24 3108 2512 2695 -140 520 -339 C ATOM 198 OD1 ASP 24 6.033 60.656 37.789 1.00 33.71 O ANISOU 198 OD1 ASP 24 7190 3261 2358 -160 445 -417 O ATOM 199 OD2 ASP 24 6.802 59.362 39.326 1.00 29.01 O ANISOU 199 OD2 ASP 24 3504 2919 4601 797 -124 -628 O ATOM 200 N ALA 25 6.407 64.355 41.378 1.00 17.01 N ANISOU 200 N ALA 25 2255 2309 1899 142 372 -16 N ATOM 201 CA ALA 25 5.894 65.353 42.319 1.00 17.10 C ANISOU 201 CA ALA 25 2405 2255 1837 -179 403 -21 C ATOM 202 C ALA 25 5.684 66.691 41.646 1.00 16.53 C ANISOU 202 C ALA 25 2407 2215 1659 10 259 -145 C ATOM 203 O ALA 25 4.708 67.391 41.931 1.00 18.71 O ANISOU 203 O ALA 25 2439 2360 2312 -1 451 -328 O ATOM 204 CB ALA 25 6.853 65.443 43.480 1.00 18.66 C ANISOU 204 CB ALA 25 2548 2563 1980 514 173 -152 C ATOM 205 N ALA 26 6.604 67.036 40.764 1.00 15.93 N ANISOU 205 N ALA 26 2212 1943 1898 140 191 39 N ATOM 206 CA ALA 26 6.457 68.298 40.070 1.00 15.27 C ANISOU 206 CA ALA 26 1917 1854 2031 99 192 -73 C ATOM 207 C ALA 26 5.204 68.320 39.211 1.00 16.27 C ANISOU 207 C ALA 26 2114 2077 1992 202 95 -23 C ATOM 208 O ALA 26 4.485 69.307 39.138 1.00 18.10 O ANISOU 208 O ALA 26 2243 2355 2280 452 103 48 O ATOM 209 CB ALA 26 7.684 68.559 39.202 1.00 16.34 C ANISOU 209 CB ALA 26 2194 2003 2012 -37 449 -253 C ATOM 210 N GLU 27 4.945 67.184 38.558 1.00 17.01 N ANISOU 210 N GLU 27 2339 2342 1783 6 104 -122 N ATOM 211 CA GLU 27 3.786 67.125 37.694 1.00 18.04 C ANISOU 211 CA GLU 27 2109 2678 2069 -39 158 -200 C ATOM 212 C GLU 27 2.519 67.206 38.542 1.00 19.56 C ANISOU 212 C GLU 27 2342 2794 2295 365 361 -160 C ATOM 213 O GLU 27 1.551 67.886 38.152 1.00 21.56 O ANISOU 213 O GLU 27 2414 2900 2876 459 112 -245 O ATOM 214 CB GLU 27 3.795 65.854 36.850 1.00 19.97 C ANISOU 214 CB GLU 27 2380 3069 2138 74 124 -585 C ATOM 215 CG GLU 27 4.895 65.943 35.793 1.00 21.52 C ANISOU 215 CG GLU 27 2724 3011 2443 -274 388 -688 C ATOM 216 CD GLU 27 5.036 64.646 35.013 1.00 25.80 C ANISOU 216 CD GLU 27 4371 2366 3064 207 1666 -75 C ATOM 217 OE1 GLU 27 4.478 63.605 35.454 1.00 30.97 O ANISOU 217 OE1 GLU 27 4994 2538 4237 -253 1498 203 O ATOM 218 OE2 GLU 27 5.708 64.757 33.959 1.00 25.14 O ANISOU 218 OE2 GLU 27 3629 3307 2616 91 1141 -336 O ATOM 219 N GLU 28 2.511 66.510 39.666 1.00 18.48 N ANISOU 219 N GLU 28 2445 2304 2272 162 539 -315 N ATOM 220 CA GLU 28 1.351 66.570 40.551 1.00 19.61 C ANISOU 220 CA GLU 28 2299 2222 2929 -12 749 -151 C ATOM 221 C GLU 28 1.092 67.984 41.056 1.00 18.87 C ANISOU 221 C GLU 28 2434 2319 2419 31 915 -127 C ATOM 222 O GLU 28 -0.083 68.285 41.373 1.00 24.00 O ANISOU 222 O GLU 28 2550 2602 3967 15 1444 -348 O ATOM 223 CB GLU 28 1.527 65.601 41.730 1.00 23.66 C ANISOU 223 CB GLU 28 3602 2246 3142 -132 1136 101 C ATOM 224 CG GLU 28 1.475 64.114 41.325 1.00 37.04 C ANISOU 224 CG GLU 28 5774 2037 6261 917 2687 22 C ATOM 225 CD GLU 28 1.914 63.143 42.395 1.00 43.22 C ANISOU 225 CD GLU 28 7389 2393 6638 686 2758 706 C ATOM 226 OE1 GLU 28 2.225 63.545 43.545 1.00 49.34 O ANISOU 226 OE1 GLU 28 8948 3941 5856 377 3278 1035 O ATOM 227 OE2 GLU 28 1.953 61.926 42.089 1.00 57.62 O ANISOU 227 OE2 GLU 28 9999 2535 9359 2108 732 307 O ATOM 228 N ALA 29 2.130 68.824 41.127 1.00 19.39 N ANISOU 228 N ALA 29 2415 2156 2797 93 845 -108 N ATOM 229 CA ALA 29 2.026 70.200 41.588 1.00 17.89 C ANISOU 229 CA ALA 29 2012 2227 2557 256 272 -81 C ATOM 230 C ALA 29 1.704 71.161 40.435 1.00 18.04 C ANISOU 230 C ALA 29 2193 2275 2386 158 356 -43 C ATOM 231 O ALA 29 1.684 72.398 40.605 1.00 20.86 O ANISOU 231 O ALA 29 2680 2219 3025 285 585 -46 O ATOM 232 CB ALA 29 3.305 70.608 42.294 1.00 20.43 C ANISOU 232 CB ALA 29 2166 3016 2583 271 138 -299 C ATOM 233 N GLY 30 1.459 70.619 39.246 1.00 19.62 N ANISOU 233 N GLY 30 2484 2584 2388 377 418 -85 N ATOM 234 CA GLY 30 1.068 71.445 38.103 1.00 20.01 C ANISOU 234 CA GLY 30 2467 2756 2381 619 345 -186 C ATOM 235 C GLY 30 2.204 72.013 37.290 1.00 21.49 C ANISOU 235 C GLY 30 2804 2757 2606 795 449 376 C ATOM 236 O GLY 30 1.963 72.861 36.440 1.00 24.20 O ANISOU 236 O GLY 30 3250 3147 2796 740 40 618 O ATOM 237 N LEU 31 3.443 71.556 37.513 1.00 19.25 N ANISOU 237 N LEU 31 2568 2334 2411 499 529 280 N ATOM 238 CA LEU 31 4.551 72.041 36.733 1.00 18.13 C ANISOU 238 CA LEU 31 2777 2235 1878 119 326 53 C ATOM 239 C LEU 31 4.764 71.175 35.504 1.00 19.80 C ANISOU 239 C LEU 31 3121 2485 1919 -68 354 -117 C ATOM 240 O LEU 31 4.345 70.020 35.448 1.00 20.95 O ANISOU 240 O LEU 31 2990 2568 2403 -174 585 -317 O ATOM 241 CB LEU 31 5.841 72.023 37.557 1.00 18.78 C ANISOU 241 CB LEU 31 2781 2126 2229 77 167 -211 C ATOM 242 CG LEU 31 5.798 72.773 38.895 1.00 20.10 C ANISOU 242 CG LEU 31 3106 2103 2427 71 113 -414 C ATOM 243 CD1 LEU 31 7.128 72.695 39.633 1.00 25.93 C ANISOU 243 CD1 LEU 31 4038 2608 3208 -271 -914 -257 C ATOM 244 CD2 LEU 31 5.370 74.214 38.691 1.00 24.86 C ANISOU 244 CD2 LEU 31 4468 2208 2771 390 -29 -442 C ATOM 245 N ASP 32 5.418 71.786 34.520 1.00 20.50 N ANISOU 245 N ASP 32 3632 2319 1836 90 370 -21 N ATOM 246 CA ASP 32 5.695 71.108 33.254 1.00 19.28 C ANISOU 246 CA ASP 32 2831 2753 1741 474 243 45 C ATOM 247 C ASP 32 7.189 71.064 33.057 1.00 18.96 C ANISOU 247 C ASP 32 2590 2244 2369 -287 -46 -277 C ATOM 248 O ASP 32 7.681 71.788 32.210 1.00 29.90 O ANISOU 248 O ASP 32 2754 3930 4676 -252 66 1677 O ATOM 249 CB ASP 32 5.023 71.835 32.098 1.00 24.17 C ANISOU 249 CB ASP 32 3456 3639 2088 649 -165 350 C ATOM 250 CG ASP 32 3.554 71.478 31.973 1.00 30.38 C ANISOU 250 CG ASP 32 3457 4267 3818 710 -730 626 C ATOM 251 OD1 ASP 32 3.227 70.279 31.784 1.00 38.07 O ANISOU 251 OD1 ASP 32 4258 4659 5548 101 -2357 640 O ATOM 252 OD2 ASP 32 2.770 72.422 32.055 1.00 30.46 O ANISOU 252 OD2 ASP 32 3689 5516 2369 1392 545 221 O ATOM 253 N LEU 33 7.887 70.246 33.789 1.00 20.01 N ANISOU 253 N LEU 33 2426 2606 2572 84 401 -15 N ATOM 254 CA LEU 33 9.313 70.025 33.617 1.00 17.88 C ANISOU 254 CA LEU 33 2315 2477 2004 -341 181 -403 C ATOM 255 C LEU 33 9.612 69.085 32.440 1.00 16.23 C ANISOU 255 C LEU 33 2080 2151 1936 2 -186 -200 C ATOM 256 O LEU 33 8.835 68.223 32.123 1.00 17.87 O ANISOU 256 O LEU 33 2467 2243 2081 -191 36 -412 O ATOM 257 CB LEU 33 9.867 69.428 34.896 1.00 19.64 C ANISOU 257 CB LEU 33 2760 2709 1996 105 19 -589 C ATOM 258 CG LEU 33 9.883 70.275 36.172 1.00 21.19 C ANISOU 258 CG LEU 33 2801 3257 1992 -555 352 -746 C ATOM 259 CD1 LEU 33 10.643 69.545 37.268 1.00 24.53 C ANISOU 259 CD1 LEU 33 3147 4234 1941 -677 83 -516 C ATOM 260 CD2 LEU 33 10.432 71.659 35.912 1.00 25.37 C ANISOU 260 CD2 LEU 33 3875 3069 2694 -605 774 -1131 C ATOM 261 N PRO 34 10.749 69.269 31.776 1.00 17.83 N ANISOU 261 N PRO 34 2311 2414 2048 -93 76 -417 N ATOM 262 CA PRO 34 11.023 68.509 30.584 1.00 16.44 C ANISOU 262 CA PRO 34 2233 2104 1909 54 -59 -41 C ATOM 263 C PRO 34 11.424 67.067 30.901 1.00 15.71 C ANISOU 263 C PRO 34 2241 2084 1642 -100 -80 67 C ATOM 264 O PRO 34 12.065 66.794 31.877 1.00 17.77 O ANISOU 264 O PRO 34 2822 2346 1584 146 -162 65 O ATOM 265 CB PRO 34 12.202 69.269 29.944 1.00 18.21 C ANISOU 265 CB PRO 34 2864 2183 1872 -182 152 161 C ATOM 266 CG PRO 34 12.895 69.905 31.100 1.00 18.34 C ANISOU 266 CG PRO 34 2549 2178 2241 -228 323 -313 C ATOM 267 CD PRO 34 11.787 70.265 32.059 1.00 19.55 C ANISOU 267 CD PRO 34 2585 2453 2390 -391 462 -339 C ATOM 268 N TYR 35 11.025 66.168 29.984 1.00 16.88 N ANISOU 268 N TYR 35 2346 2119 1949 65 -119 -203 N ATOM 269 CA TYR 35 11.409 64.779 30.042 1.00 17.46 C ANISOU 269 CA TYR 35 2763 2218 1655 237 167 -147 C ATOM 270 C TYR 35 11.297 64.188 28.640 1.00 15.80 C ANISOU 270 C TYR 35 1994 2263 1747 88 -20 -240 C ATOM 271 O TYR 35 10.792 64.818 27.731 1.00 17.13 O ANISOU 271 O TYR 35 2203 2574 1732 43 41 -43 O ATOM 272 CB TYR 35 10.590 63.989 31.078 1.00 18.16 C ANISOU 272 CB TYR 35 2678 2449 1772 171 45 90 C ATOM 273 CG TYR 35 9.146 63.835 30.745 1.00 18.09 C ANISOU 273 CG TYR 35 2745 2433 1696 65 -86 3 C ATOM 274 CD1 TYR 35 8.215 64.788 31.135 1.00 18.29 C ANISOU 274 CD1 TYR 35 2516 2293 2139 -134 136 132 C ATOM 275 CD2 TYR 35 8.719 62.720 30.045 1.00 20.95 C ANISOU 275 CD2 TYR 35 2907 3031 2022 -148 396 -620 C ATOM 276 CE1 TYR 35 6.881 64.630 30.819 1.00 19.96 C ANISOU 276 CE1 TYR 35 2473 2633 2477 -258 304 11 C ATOM 277 CE2 TYR 35 7.392 62.553 29.721 1.00 24.10 C ANISOU 277 CE2 TYR 35 2868 3188 3103 -577 546 -866 C ATOM 278 CZ TYR 35 6.475 63.513 30.106 1.00 22.89 C ANISOU 278 CZ TYR 35 2600 3204 2892 -491 345 -484 C ATOM 279 OH TYR 35 5.161 63.307 29.777 1.00 24.63 O ANISOU 279 OH TYR 35 2683 3548 3129 -713 184 -162 O ATOM 280 N SER 36 11.757 62.966 28.519 1.00 17.59 N ANISOU 280 N SER 36 2441 2164 2080 57 256 -358 N ATOM 281 CA SER 36 11.552 62.167 27.308 1.00 18.48 C ANISOU 281 CA SER 36 2361 2350 2310 197 -94 -492 C ATOM 282 C SER 36 11.288 60.688 27.667 1.00 19.66 C ANISOU 282 C SER 36 2722 2386 2362 24 -432 -611 C ATOM 283 O SER 36 10.161 60.258 27.657 1.00 22.24 O ANISOU 283 O SER 36 2973 2897 2581 -418 -177 -373 O ATOM 284 CB SER 36 12.744 62.252 26.338 1.00 20.27 C ANISOU 284 CB SER 36 2727 3330 1644 164 -99 -594 C ATOM 285 OG ASER 36 12.704 63.368 25.494 0.37 34.79 O ANISOU 285 OG ASER 36 3520 4601 5096 1221 1780 1540 O ATOM 286 OG BSER 36 12.333 61.581 25.129 0.63 22.81 O ANISOU 286 OG BSER 36 3843 2695 2127 -386 -168 -698 O ATOM 287 N CYS 37 12.310 59.917 27.997 1.00 21.67 N ANISOU 287 N CYS 37 3329 2628 2278 547 -191 -228 N ATOM 288 CA CYS 37 12.231 58.482 28.194 1.00 23.09 C ANISOU 288 CA CYS 37 3792 2619 2363 493 47 -308 C ATOM 289 C CYS 37 11.572 58.114 29.515 1.00 25.75 C ANISOU 289 C CYS 37 4234 2628 2920 -477 595 -690 C ATOM 290 O CYS 37 10.935 57.064 29.648 1.00 24.05 O ANISOU 290 O CYS 37 2803 2668 3669 -46 -119 -346 O ATOM 291 CB CYS 37 13.641 57.809 28.076 1.00 23.81 C ANISOU 291 CB CYS 37 3961 2467 2620 619 18 -732 C ATOM 292 SG CYS 37 14.665 58.072 29.566 1.00 22.68 S ANISOU 292 SG CYS 37 3271 2571 2775 37 215 -238 S ATOM 293 N ARG 38 11.647 58.952 30.532 1.00 22.10 N ANISOU 293 N ARG 38 3572 2422 2401 493 124 -355 N ATOM 294 CA ARG 38 11.222 58.733 31.899 1.00 20.33 C ANISOU 294 CA ARG 38 2678 2336 2712 -447 374 -238 C ATOM 295 C ARG 38 11.747 57.455 32.538 1.00 22.60 C ANISOU 295 C ARG 38 3270 2534 2782 -251 488 -28 C ATOM 296 O ARG 38 11.154 56.902 33.472 1.00 24.60 O ANISOU 296 O ARG 38 3786 2672 2887 26 702 121 O ATOM 297 CB ARG 38 9.695 58.691 31.987 1.00 27.78 C ANISOU 297 CB ARG 38 2625 3345 4586 -697 4 14 C ATOM 298 CG ARG 38 8.957 59.982 31.957 1.00 36.06 C ANISOU 298 CG ARG 38 2884 4474 6341 321 511 143 C ATOM 299 CD ARG 38 7.444 59.680 32.164 1.00 36.29 C ANISOU 299 CD ARG 38 3289 4167 6333 -71 1528 -479 C ATOM 300 NE ARG 38 7.136 60.063 33.558 1.00 34.38 N ANISOU 300 NE ARG 38 4462 3151 5448 232 1082 919 N ATOM 301 CZ ARG 38 6.755 61.285 33.913 1.00 31.24 C ANISOU 301 CZ ARG 38 4154 2755 4961 -1244 1353 217 C ATOM 302 NH1 ARG 38 6.595 62.283 33.070 1.00 25.67 N ANISOU 302 NH1 ARG 38 3531 2180 4041 -408 1481 -669 N ATOM 303 NH2 ARG 38 6.524 61.444 35.200 1.00 31.41 N ANISOU 303 NH2 ARG 38 2690 4655 4590 106 363 593 N ATOM 304 N ALA 39 12.878 57.010 32.052 1.00 20.48 N ANISOU 304 N ALA 39 3039 2267 2477 -273 86 -181 N ATOM 305 CA ALA 39 13.473 55.767 32.493 1.00 22.25 C ANISOU 305 CA ALA 39 3603 2183 2669 -282 -70 -42 C ATOM 306 C ALA 39 14.955 55.852 32.847 1.00 22.50 C ANISOU 306 C ALA 39 3598 2289 2664 220 -129 -417 C ATOM 307 O ALA 39 15.613 54.821 33.061 1.00 24.54 O ANISOU 307 O ALA 39 3884 2454 2987 454 564 126 O ATOM 308 CB ALA 39 13.288 54.706 31.386 1.00 24.94 C ANISOU 308 CB ALA 39 3290 2813 3372 699 -537 -751 C ATOM 309 N GLY 40 15.524 57.048 33.003 1.00 18.58 N ANISOU 309 N GLY 40 2914 2385 1759 182 319 -176 N ATOM 310 CA GLY 40 16.868 57.212 33.481 1.00 20.96 C ANISOU 310 CA GLY 40 2817 2746 2402 208 383 16 C ATOM 311 C GLY 40 17.887 56.924 32.379 1.00 20.90 C ANISOU 311 C GLY 40 2833 2544 2565 535 292 -108 C ATOM 312 O GLY 40 19.059 56.755 32.720 1.00 22.95 O ANISOU 312 O GLY 40 2818 2908 2995 614 233 167 O ATOM 313 N ALA 41 17.421 56.865 31.133 1.00 21.78 N ANISOU 313 N ALA 41 3015 2859 2402 840 392 -73 N ATOM 314 CA ALA 41 18.270 56.469 30.023 1.00 22.82 C ANISOU 314 CA ALA 41 3300 2524 2846 291 770 -332 C ATOM 315 C ALA 41 18.504 57.554 28.971 1.00 24.70 C ANISOU 315 C ALA 41 3925 2745 2716 839 949 -135 C ATOM 316 O ALA 41 18.882 57.266 27.805 1.00 33.95 O ANISOU 316 O ALA 41 6469 3004 3428 273 2416 -411 O ATOM 317 CB ALA 41 17.705 55.229 29.338 1.00 27.03 C ANISOU 317 CB ALA 41 4100 2854 3317 236 422 -716 C ATOM 318 N CYS 42 18.304 58.815 29.362 1.00 20.90 N ANISOU 318 N CYS 42 2948 2643 2349 371 517 -182 N ATOM 319 CA CYS 42 18.551 59.920 28.430 1.00 21.85 C ANISOU 319 CA CYS 42 2809 2823 2670 -104 247 -22 C ATOM 320 C CYS 42 18.971 61.106 29.297 1.00 21.30 C ANISOU 320 C CYS 42 2991 2912 2190 -75 402 3 C ATOM 321 O CYS 42 19.265 60.896 30.487 1.00 24.51 O ANISOU 321 O CYS 42 3344 3693 2276 -293 235 190 O ATOM 322 CB CYS 42 17.365 60.232 27.530 1.00 20.98 C ANISOU 322 CB CYS 42 2841 2862 2270 77 396 -84 C ATOM 323 SG CYS 42 15.986 61.217 28.195 1.00 21.54 S ANISOU 323 SG CYS 42 2917 3042 2223 88 379 -211 S ATOM 324 N SER 43 19.032 62.307 28.811 1.00 23.04 N ANISOU 324 N SER 43 3085 2755 2916 50 -171 47 N ATOM 325 CA SER 43 19.368 63.407 29.717 1.00 21.79 C ANISOU 325 CA SER 43 2770 2863 2644 -18 -337 158 C ATOM 326 C SER 43 18.327 64.495 29.652 1.00 20.43 C ANISOU 326 C SER 43 2519 2728 2514 -251 9 91 C ATOM 327 O SER 43 18.585 65.625 30.106 1.00 19.79 O ANISOU 327 O SER 43 2475 2925 2121 -156 102 -123 O ATOM 328 CB SER 43 20.790 63.919 29.386 1.00 21.76 C ANISOU 328 CB SER 43 2626 3156 2487 176 -332 140 C ATOM 329 OG SER 43 20.998 64.101 27.992 1.00 25.90 O ANISOU 329 OG SER 43 2833 4455 2551 415 88 -85 O ATOM 330 N SER 44 17.132 64.202 29.128 1.00 19.30 N ANISOU 330 N SER 44 2271 3029 2032 -175 336 -164 N ATOM 331 CA SER 44 16.158 65.258 28.913 1.00 18.11 C ANISOU 331 CA SER 44 2254 2731 1895 -293 430 -89 C ATOM 332 C SER 44 15.628 65.905 30.183 1.00 18.10 C ANISOU 332 C SER 44 2651 2459 1769 -240 428 65 C ATOM 333 O SER 44 15.251 67.089 30.182 1.00 21.51 O ANISOU 333 O SER 44 3454 2713 2006 377 356 110 O ATOM 334 CB SER 44 14.971 64.714 28.060 1.00 20.15 C ANISOU 334 CB SER 44 2328 3244 2085 -283 257 -274 C ATOM 335 OG SER 44 15.462 64.450 26.748 1.00 25.27 O ANISOU 335 OG SER 44 3429 4150 2024 -59 298 -412 O ATOM 336 N CYS 45 15.610 65.191 31.268 1.00 17.82 N ANISOU 336 N CYS 45 2763 2276 1730 -334 260 -84 N ATOM 337 CA CYS 45 15.064 65.664 32.551 1.00 16.95 C ANISOU 337 CA CYS 45 2408 2505 1528 -63 -43 110 C ATOM 338 C CYS 45 16.194 66.116 33.460 1.00 17.16 C ANISOU 338 C CYS 45 2380 2773 1368 -313 91 263 C ATOM 339 O CYS 45 16.048 66.311 34.661 1.00 17.41 O ANISOU 339 O CYS 45 2754 2410 1453 -357 118 66 O ATOM 340 CB CYS 45 14.311 64.510 33.186 1.00 16.35 C ANISOU 340 CB CYS 45 2181 2187 1846 74 411 -308 C ATOM 341 SG CYS 45 15.439 63.170 33.676 1.00 17.81 S ANISOU 341 SG CYS 45 2480 2383 1905 20 124 89 S ATOM 342 N ALA 46 17.401 66.279 32.925 1.00 17.92 N ANISOU 342 N ALA 46 2388 2615 1806 -303 189 105 N ATOM 343 CA ALA 46 18.556 66.546 33.779 1.00 16.67 C ANISOU 343 CA ALA 46 2238 2428 1669 74 248 17 C ATOM 344 C ALA 46 18.447 67.860 34.537 1.00 17.83 C ANISOU 344 C ALA 46 2665 2314 1795 -106 113 84 C ATOM 345 O ALA 46 18.018 68.892 33.976 1.00 18.36 O ANISOU 345 O ALA 46 2920 2150 1908 -265 27 123 O ATOM 346 CB ALA 46 19.856 66.557 32.958 1.00 20.43 C ANISOU 346 CB ALA 46 2372 3333 2057 -267 467 -95 C ATOM 347 N GLY 47 18.886 67.814 35.799 1.00 17.53 N ANISOU 347 N GLY 47 2513 2297 1849 -230 -45 33 N ATOM 348 CA GLY 47 19.050 69.039 36.573 1.00 18.10 C ANISOU 348 CA GLY 47 2272 2473 2134 -362 93 -166 C ATOM 349 C GLY 47 20.372 68.951 37.318 1.00 16.74 C ANISOU 349 C GLY 47 2288 2262 1809 -403 242 -15 C ATOM 350 O GLY 47 21.119 68.001 37.176 1.00 18.29 O ANISOU 350 O GLY 47 2548 2400 2003 -119 187 180 O ATOM 351 N LYS 48 20.605 69.965 38.137 1.00 18.75 N ANISOU 351 N LYS 48 2832 2445 1847 -585 -13 -61 N ATOM 352 CA LYS 48 21.772 70.012 39.000 1.00 19.54 C ANISOU 352 CA LYS 48 2762 2712 1952 -746 5 68 C ATOM 353 C LYS 48 21.359 70.234 40.458 1.00 19.10 C ANISOU 353 C LYS 48 2533 2785 1939 -652 -212 -52 C ATOM 354 O LYS 48 20.660 71.227 40.714 1.00 20.88 O ANISOU 354 O LYS 48 2937 3081 1916 -276 -46 127 O ATOM 355 CB LYS 48 22.775 71.114 38.585 1.00 26.38 C ANISOU 355 CB LYS 48 3712 3816 2496 -1814 -203 375 C ATOM 356 CG LYS 48 24.187 70.862 39.163 1.00 37.02 C ANISOU 356 CG LYS 48 3569 5502 4995 -2205 -727 643 C ATOM 357 CD LYS 48 25.218 71.513 38.199 1.00 46.04 C ANISOU 357 CD LYS 48 3998 6455 7039 -2370 338 916 C ATOM 358 CE LYS 48 26.567 71.282 38.812 1.00 53.14 C ANISOU 358 CE LYS 48 3802 7643 8745 -2348 243 1631 C ATOM 359 NZ LYS 48 27.642 72.141 38.277 1.00 76.59 N ANISOU 359 NZ LYS 48 4239 13743 11119 -3633 1564 2937 N ATOM 360 N VAL 49 21.805 69.349 41.345 1.00 18.68 N ANISOU 360 N VAL 49 2643 2603 1853 -633 -198 -182 N ATOM 361 CA VAL 49 21.534 69.496 42.792 1.00 19.40 C ANISOU 361 CA VAL 49 2658 2905 1808 -346 -447 -236 C ATOM 362 C VAL 49 22.452 70.571 43.361 1.00 20.20 C ANISOU 362 C VAL 49 2450 3393 1832 -473 -211 -475 C ATOM 363 O VAL 49 23.677 70.444 43.286 1.00 25.00 O ANISOU 363 O VAL 49 2395 4199 2905 -415 -266 -488 O ATOM 364 CB VAL 49 21.759 68.194 43.554 1.00 22.10 C ANISOU 364 CB VAL 49 3293 3244 1858 -318 -474 59 C ATOM 365 CG1 VAL 49 21.514 68.453 45.031 1.00 24.04 C ANISOU 365 CG1 VAL 49 3535 3620 1980 -909 -148 89 C ATOM 366 CG2 VAL 49 20.814 67.135 42.993 1.00 20.73 C ANISOU 366 CG2 VAL 49 3013 2796 2068 -151 -280 188 C ATOM 367 N GLU 50 21.865 71.626 43.926 1.00 20.27 N ANISOU 367 N GLU 50 2795 2634 2272 -633 -79 -96 N ATOM 368 CA GLU 50 22.601 72.675 44.589 1.00 20.86 C ANISOU 368 CA GLU 50 2861 2783 2283 -1168 223 42 C ATOM 369 C GLU 50 22.620 72.559 46.107 1.00 22.00 C ANISOU 369 C GLU 50 3082 3003 2275 -1081 -62 -51 C ATOM 370 O GLU 50 23.492 73.136 46.755 1.00 25.50 O ANISOU 370 O GLU 50 3741 3294 2654 -1454 -506 190 O ATOM 371 CB GLU 50 21.976 74.012 44.247 1.00 21.95 C ANISOU 371 CB GLU 50 3405 2658 2278 -1143 38 -101 C ATOM 372 CG GLU 50 21.966 74.323 42.754 1.00 26.08 C ANISOU 372 CG GLU 50 4369 3223 2318 -822 -306 40 C ATOM 373 CD GLU 50 21.587 75.766 42.485 1.00 30.42 C ANISOU 373 CD GLU 50 5149 3331 3078 -662 -1136 255 C ATOM 374 OE1 GLU 50 21.102 76.538 43.356 1.00 32.96 O ANISOU 374 OE1 GLU 50 4680 3211 4632 -577 -183 148 O ATOM 375 OE2 GLU 50 21.789 76.144 41.305 1.00 34.31 O ANISOU 375 OE2 GLU 50 6481 3181 3375 -1845 -1290 482 O ATOM 376 N SER 51 21.669 71.828 46.685 1.00 21.01 N ANISOU 376 N SER 51 3070 2993 1922 -870 -108 169 N ATOM 377 CA SER 51 21.582 71.604 48.121 1.00 21.07 C ANISOU 377 CA SER 51 3487 2571 1946 -774 -352 119 C ATOM 378 C SER 51 20.786 70.312 48.344 1.00 19.81 C ANISOU 378 C SER 51 3082 2496 1949 -554 -294 239 C ATOM 379 O SER 51 19.824 70.032 47.617 1.00 19.48 O ANISOU 379 O SER 51 2837 2610 1955 -524 -197 159 O ATOM 380 CB SER 51 20.918 72.787 48.814 1.00 23.50 C ANISOU 380 CB SER 51 4327 2667 1936 -717 -391 -132 C ATOM 381 OG SER 51 20.881 72.729 50.219 1.00 23.43 O ANISOU 381 OG SER 51 3621 3341 1939 -839 -127 2 O ATOM 382 N GLY 52 21.170 69.586 49.385 1.00 20.56 N ANISOU 382 N GLY 52 3301 2625 1886 -560 -366 204 N ATOM 383 CA GLY 52 20.510 68.368 49.751 1.00 20.61 C ANISOU 383 CA GLY 52 3478 2502 1851 -443 -328 261 C ATOM 384 C GLY 52 21.049 67.193 48.951 1.00 22.69 C ANISOU 384 C GLY 52 3586 2567 2467 -486 215 191 C ATOM 385 O GLY 52 22.052 67.282 48.243 1.00 21.66 O ANISOU 385 O GLY 52 3039 2896 2294 -543 -218 201 O ATOM 386 N GLU 53 20.310 66.099 49.140 1.00 22.33 N ANISOU 386 N GLU 53 3161 2889 2433 -692 123 -344 N ATOM 387 CA GLU 53 20.724 64.862 48.504 1.00 21.43 C ANISOU 387 CA GLU 53 3092 2609 2439 -321 -605 -51 C ATOM 388 C GLU 53 19.541 64.161 47.834 1.00 19.16 C ANISOU 388 C GLU 53 2616 2591 2075 -11 -297 -140 C ATOM 389 O GLU 53 18.423 64.286 48.259 1.00 19.92 O ANISOU 389 O GLU 53 2736 2668 2163 -28 -126 -36 O ATOM 390 CB GLU 53 21.379 63.934 49.533 1.00 28.86 C ANISOU 390 CB GLU 53 4360 3538 3067 -439 -1644 500 C ATOM 391 CG GLU 53 22.620 64.509 50.164 1.00 31.66 C ANISOU 391 CG GLU 53 4708 3657 3664 -768 -1936 870 C ATOM 392 CD GLU 53 23.880 64.467 49.327 1.00 39.00 C ANISOU 392 CD GLU 53 4775 5424 4618 -1286 -1440 1431 C ATOM 393 OE1 GLU 53 23.764 64.036 48.147 1.00 58.93 O ANISOU 393 OE1 GLU 53 4529 11395 6468 -303 -714 -2539 O ATOM 394 OE2 GLU 53 24.942 64.893 49.867 1.00 49.05 O ANISOU 394 OE2 GLU 53 5211 7626 5801 -2244 -1606 1235 O ATOM 395 N VAL 54 19.874 63.389 46.790 1.00 19.19 N ANISOU 395 N VAL 54 2923 2266 2103 -186 -135 -76 N ATOM 396 CA VAL 54 18.958 62.562 46.086 1.00 17.11 C ANISOU 396 CA VAL 54 2473 2056 1970 -21 -153 169 C ATOM 397 C VAL 54 19.482 61.123 46.007 1.00 17.84 C ANISOU 397 C VAL 54 2513 2133 2131 120 -392 -6 C ATOM 398 O VAL 54 20.677 60.836 46.161 1.00 21.14 O ANISOU 398 O VAL 54 2575 2605 2852 276 -439 266 O ATOM 399 CB VAL 54 18.673 63.055 44.662 1.00 18.21 C ANISOU 399 CB VAL 54 2928 2186 1806 216 11 84 C ATOM 400 CG1 VAL 54 18.162 64.501 44.697 1.00 20.16 C ANISOU 400 CG1 VAL 54 3788 2176 1694 394 159 175 C ATOM 401 CG2 VAL 54 19.907 62.952 43.803 1.00 21.18 C ANISOU 401 CG2 VAL 54 3038 3087 1924 478 32 76 C ATOM 402 N ASP 55 18.522 60.251 45.751 1.00 17.97 N ANISOU 402 N ASP 55 2685 2060 2083 -50 -181 170 N ATOM 403 CA ASP 55 18.838 58.865 45.390 1.00 18.86 C ANISOU 403 CA ASP 55 2952 2039 2174 -151 -162 236 C ATOM 404 C ASP 55 18.296 58.620 43.962 1.00 17.53 C ANISOU 404 C ASP 55 2412 2031 2219 -84 -56 113 C ATOM 405 O ASP 55 17.076 58.671 43.809 1.00 18.13 O ANISOU 405 O ASP 55 2448 1952 2489 31 -80 45 O ATOM 406 CB ASP 55 18.292 57.807 46.330 1.00 22.66 C ANISOU 406 CB ASP 55 3739 2351 2519 -520 -403 628 C ATOM 407 CG ASP 55 18.917 56.442 46.028 1.00 27.37 C ANISOU 407 CG ASP 55 4932 2068 3399 -301 -1464 456 C ATOM 408 OD1 ASP 55 18.777 55.929 44.925 1.00 20.93 O ANISOU 408 OD1 ASP 55 2665 2671 2618 1 220 752 O ATOM 409 OD2 ASP 55 19.637 55.828 46.892 1.00 39.95 O ANISOU 409 OD2 ASP 55 7681 2970 4527 802 -3035 72 O ATOM 410 N GLN 56 19.196 58.371 43.022 1.00 18.16 N ANISOU 410 N GLN 56 2501 2218 2179 141 46 473 N ATOM 411 CA GLN 56 18.816 58.163 41.639 1.00 16.98 C ANISOU 411 CA GLN 56 2142 2013 2298 -25 135 228 C ATOM 412 C GLN 56 19.388 56.832 41.142 1.00 18.36 C ANISOU 412 C GLN 56 2373 1941 2664 5 583 350 C ATOM 413 O GLN 56 19.831 56.744 40.009 1.00 20.00 O ANISOU 413 O GLN 56 2846 2030 2724 194 773 377 O ATOM 414 CB GLN 56 19.237 59.347 40.760 1.00 16.61 C ANISOU 414 CB GLN 56 2208 1935 2167 153 49 299 C ATOM 415 CG GLN 56 20.693 59.658 40.751 1.00 18.29 C ANISOU 415 CG GLN 56 2210 2048 2692 170 294 608 C ATOM 416 CD GLN 56 21.076 60.821 39.848 1.00 17.89 C ANISOU 416 CD GLN 56 2459 1957 2383 46 208 384 C ATOM 417 OE1 GLN 56 20.492 61.058 38.803 1.00 20.13 O ANISOU 417 OE1 GLN 56 2734 2617 2297 38 167 531 O ATOM 418 NE2 GLN 56 22.083 61.591 40.245 1.00 22.88 N ANISOU 418 NE2 GLN 56 3018 2585 3088 -597 -48 381 N ATOM 419 N SER 57 19.361 55.801 42.014 1.00 19.22 N ANISOU 419 N SER 57 2664 2118 2521 398 636 314 N ATOM 420 CA SER 57 19.984 54.537 41.681 1.00 19.53 C ANISOU 420 CA SER 57 2460 2034 2926 371 376 178 C ATOM 421 C SER 57 19.520 53.916 40.378 1.00 21.12 C ANISOU 421 C SER 57 3112 1991 2923 375 250 171 C ATOM 422 O SER 57 20.320 53.256 39.714 1.00 21.55 O ANISOU 422 O SER 57 3143 2017 3029 261 253 43 O ATOM 423 CB SER 57 19.713 53.517 42.788 1.00 21.23 C ANISOU 423 CB SER 57 3136 1993 2938 200 153 193 C ATOM 424 OG SER 57 20.332 53.942 43.993 1.00 25.61 O ANISOU 424 OG SER 57 3786 2563 3383 314 -677 454 O ATOM 425 N ASP 58 18.260 54.057 39.981 1.00 20.00 N ANISOU 425 N ASP 58 3144 2091 2364 234 372 118 N ATOM 426 CA ASP 58 17.869 53.409 38.718 1.00 20.14 C ANISOU 426 CA ASP 58 3249 2068 2337 166 528 138 C ATOM 427 C ASP 58 18.405 54.135 37.488 1.00 19.87 C ANISOU 427 C ASP 58 3227 1937 2385 443 518 231 C ATOM 428 O ASP 58 18.300 53.610 36.369 1.00 22.11 O ANISOU 428 O ASP 58 3150 2894 2357 -198 446 52 O ATOM 429 CB ASP 58 16.354 53.348 38.700 1.00 20.26 C ANISOU 429 CB ASP 58 3251 2257 2190 150 297 336 C ATOM 430 CG ASP 58 15.836 52.544 37.526 1.00 21.37 C ANISOU 430 CG ASP 58 3278 2599 2244 263 452 32 C ATOM 431 OD1 ASP 58 16.282 51.396 37.343 1.00 22.11 O ANISOU 431 OD1 ASP 58 3311 2400 2689 44 405 91 O ATOM 432 OD2 ASP 58 14.956 53.056 36.818 1.00 23.52 O ANISOU 432 OD2 ASP 58 4080 2486 2372 230 -33 26 O ATOM 433 N GLN 59 18.968 55.343 37.625 1.00 19.21 N ANISOU 433 N GLN 59 2775 2077 2448 362 338 368 N ATOM 434 CA GLN 59 19.478 56.026 36.430 1.00 19.83 C ANISOU 434 CA GLN 59 2748 2182 2602 414 568 364 C ATOM 435 C GLN 59 20.553 55.211 35.748 1.00 20.76 C ANISOU 435 C GLN 59 3003 2370 2515 817 435 637 C ATOM 436 O GLN 59 21.327 54.562 36.456 1.00 22.45 O ANISOU 436 O GLN 59 2991 2673 2867 776 97 388 O ATOM 437 CB GLN 59 19.940 57.425 36.860 1.00 21.75 C ANISOU 437 CB GLN 59 2657 2322 3285 98 807 321 C ATOM 438 CG GLN 59 21.349 57.627 37.353 1.00 20.86 C ANISOU 438 CG GLN 59 2603 2477 2847 211 782 428 C ATOM 439 CD GLN 59 22.407 57.781 36.260 1.00 21.18 C ANISOU 439 CD GLN 59 2661 2701 2684 119 779 63 C ATOM 440 OE1 GLN 59 22.144 58.431 35.246 1.00 24.01 O ANISOU 440 OE1 GLN 59 3337 3221 2563 241 965 226 O ATOM 441 NE2 GLN 59 23.536 57.079 36.389 1.00 26.38 N ANISOU 441 NE2 GLN 59 2999 3253 3770 669 1230 280 N ATOM 442 N SER 60 20.717 55.403 34.461 1.00 21.82 N ANISOU 442 N SER 60 3325 2478 2489 508 747 415 N ATOM 443 CA SER 60 21.849 54.750 33.823 1.00 23.88 C ANISOU 443 CA SER 60 3265 2911 2896 451 659 -31 C ATOM 444 C SER 60 22.550 55.623 32.805 1.00 26.43 C ANISOU 444 C SER 60 3589 3464 2987 1044 1190 331 C ATOM 445 O SER 60 23.529 55.158 32.205 1.00 41.45 O ANISOU 445 O SER 60 5577 4750 5422 2616 3226 1792 O ATOM 446 CB SER 60 21.376 53.448 33.150 1.00 28.97 C ANISOU 446 CB SER 60 4092 2982 3933 896 139 -534 C ATOM 447 OG SER 60 20.348 53.658 32.195 1.00 30.69 O ANISOU 447 OG SER 60 3696 4225 3741 513 263 -984 O ATOM 448 N PHE 61 22.148 56.867 32.549 1.00 24.40 N ANISOU 448 N PHE 61 3222 3297 2751 759 1157 246 N ATOM 449 CA PHE 61 22.804 57.700 31.545 1.00 24.36 C ANISOU 449 CA PHE 61 2843 3555 2857 653 1153 267 C ATOM 450 C PHE 61 24.020 58.497 31.997 1.00 27.54 C ANISOU 450 C PHE 61 2997 4201 3266 403 1429 -131 C ATOM 451 O PHE 61 25.005 58.641 31.277 1.00 28.48 O ANISOU 451 O PHE 61 3251 4250 3318 -32 1626 -413 O ATOM 452 CB PHE 61 21.762 58.711 31.036 1.00 30.28 C ANISOU 452 CB PHE 61 3261 4525 3718 1044 1364 1356 C ATOM 453 CG PHE 61 22.299 59.519 29.876 1.00 36.39 C ANISOU 453 CG PHE 61 4091 5102 4634 1574 2359 1956 C ATOM 454 CD1 PHE 61 22.348 58.958 28.617 1.00 41.56 C ANISOU 454 CD1 PHE 61 5032 6737 4024 1542 1914 2213 C ATOM 455 CD2 PHE 61 22.746 60.814 30.036 1.00 41.62 C ANISOU 455 CD2 PHE 61 4674 4876 6264 1516 2866 2379 C ATOM 456 CE1 PHE 61 22.840 59.693 27.526 1.00 42.71 C ANISOU 456 CE1 PHE 61 5751 6072 4406 1862 1841 2593 C ATOM 457 CE2 PHE 61 23.268 61.516 28.963 1.00 43.68 C ANISOU 457 CE2 PHE 61 5285 5533 5779 1122 2400 2489 C ATOM 458 CZ PHE 61 23.335 60.965 27.706 1.00 44.72 C ANISOU 458 CZ PHE 61 5515 5994 5482 2009 1433 2628 C ATOM 459 N LEU 62 23.918 59.070 33.202 1.00 24.57 N ANISOU 459 N LEU 62 2739 3656 2942 190 1327 274 N ATOM 460 CA LEU 62 25.017 59.845 33.765 1.00 24.82 C ANISOU 460 CA LEU 62 2474 3319 3639 259 1346 274 C ATOM 461 C LEU 62 26.171 58.957 34.229 1.00 27.50 C ANISOU 461 C LEU 62 2592 3891 3968 597 1235 83 C ATOM 462 O LEU 62 25.938 57.854 34.749 1.00 26.08 O ANISOU 462 O LEU 62 2185 3823 3903 509 398 107 O ATOM 463 CB LEU 62 24.542 60.651 34.964 1.00 23.81 C ANISOU 463 CB LEU 62 2232 3348 3467 397 806 220 C ATOM 464 CG LEU 62 23.420 61.641 34.702 1.00 20.00 C ANISOU 464 CG LEU 62 1938 2847 2814 -88 521 23 C ATOM 465 CD1 LEU 62 22.964 62.252 36.030 1.00 24.22 C ANISOU 465 CD1 LEU 62 2553 3249 3402 25 351 -923 C ATOM 466 CD2 LEU 62 23.832 62.729 33.741 1.00 25.69 C ANISOU 466 CD2 LEU 62 2520 2800 4439 -413 796 557 C ATOM 467 N ASP 63 27.386 59.496 34.021 1.00 29.74 N ANISOU 467 N ASP 63 2571 4356 4373 494 1177 285 N ATOM 468 CA ASP 63 28.535 58.734 34.556 1.00 34.03 C ANISOU 468 CA ASP 63 2620 5164 5145 949 1210 78 C ATOM 469 C ASP 63 28.822 59.192 35.992 1.00 32.01 C ANISOU 469 C ASP 63 2570 4453 5138 802 744 442 C ATOM 470 O ASP 63 28.204 60.123 36.500 1.00 31.05 O ANISOU 470 O ASP 63 2532 4150 5117 517 717 274 O ATOM 471 CB ASP 63 29.771 58.836 33.710 1.00 38.99 C ANISOU 471 CB ASP 63 3111 5716 5989 1409 1925 681 C ATOM 472 CG ASP 63 30.260 60.206 33.309 1.00 44.80 C ANISOU 472 CG ASP 63 4142 6011 6867 552 2745 182 C ATOM 473 OD1 ASP 63 30.082 61.120 34.135 1.00 43.97 O ANISOU 473 OD1 ASP 63 3412 6479 6816 -144 2089 -306 O ATOM 474 OD2 ASP 63 30.840 60.356 32.179 1.00 51.64 O ANISOU 474 OD2 ASP 63 5561 6357 7702 -56 3904 66 O ATOM 475 N ASP 64 29.798 58.496 36.613 1.00 36.43 N ANISOU 475 N ASP 64 3484 4301 6055 957 455 1122 N ATOM 476 CA ASP 64 30.041 58.893 37.990 1.00 39.50 C ANISOU 476 CA ASP 64 4295 4991 5721 872 47 1800 C ATOM 477 C ASP 64 30.586 60.304 38.125 1.00 37.24 C ANISOU 477 C ASP 64 3948 5325 4877 627 -76 1386 C ATOM 478 O ASP 64 30.307 60.973 39.122 1.00 41.74 O ANISOU 478 O ASP 64 3493 6611 5754 692 -87 353 O ATOM 479 CB ASP 64 30.991 57.882 38.654 1.00 47.81 C ANISOU 479 CB ASP 64 5321 5640 7203 1873 -693 1361 C ATOM 480 CG ASP 64 30.380 56.493 38.612 1.00 53.03 C ANISOU 480 CG ASP 64 6631 4879 8639 2446 -88 1141 C ATOM 481 OD1 ASP 64 29.275 56.310 39.145 1.00 57.46 O ANISOU 481 OD1 ASP 64 6725 4534 10576 1652 198 1036 O ATOM 482 OD2 ASP 64 31.017 55.594 38.013 1.00 68.88 O ANISOU 482 OD2 ASP 64 8752 6547 10873 2926 601 -635 O ATOM 483 N ALA 65 31.351 60.780 37.160 1.00 37.66 N ANISOU 483 N ALA 65 2961 5666 5682 750 -43 1692 N ATOM 484 CA ALA 65 31.887 62.142 37.136 1.00 37.41 C ANISOU 484 CA ALA 65 2774 5707 5734 722 925 824 C ATOM 485 C ALA 65 30.787 63.192 37.140 1.00 35.94 C ANISOU 485 C ALA 65 2832 5605 5220 668 402 470 C ATOM 486 O ALA 65 30.769 64.198 37.854 1.00 39.93 O ANISOU 486 O ALA 65 3055 5284 6831 459 -180 101 O ATOM 487 CB ALA 65 32.764 62.356 35.910 1.00 47.60 C ANISOU 487 CB ALA 65 3370 7207 7507 1774 2073 2884 C ATOM 488 N GLN 66 29.790 62.982 36.292 1.00 34.70 N ANISOU 488 N GLN 66 2634 5571 4981 194 657 768 N ATOM 489 CA GLN 66 28.645 63.871 36.211 1.00 30.39 C ANISOU 489 CA GLN 66 2797 4572 4178 -36 427 730 C ATOM 490 C GLN 66 27.828 63.851 37.487 1.00 28.35 C ANISOU 490 C GLN 66 2837 4005 3932 102 257 577 C ATOM 491 O GLN 66 27.441 64.894 37.986 1.00 28.49 O ANISOU 491 O GLN 66 2731 4091 4004 144 -339 269 O ATOM 492 CB GLN 66 27.817 63.416 35.005 1.00 27.51 C ANISOU 492 CB GLN 66 2422 4052 3978 -160 982 453 C ATOM 493 CG GLN 66 28.489 63.701 33.684 1.00 30.36 C ANISOU 493 CG GLN 66 2731 4662 4143 -161 1531 -131 C ATOM 494 CD GLN 66 27.877 63.013 32.494 1.00 31.80 C ANISOU 494 CD GLN 66 2712 5462 3909 -820 1036 628 C ATOM 495 OE1 GLN 66 27.281 61.928 32.594 1.00 32.39 O ANISOU 495 OE1 GLN 66 3207 5725 3376 -1166 886 676 O ATOM 496 NE2 GLN 66 28.073 63.628 31.330 1.00 35.23 N ANISOU 496 NE2 GLN 66 4559 4431 4396 -418 431 1104 N ATOM 497 N MET 67 27.577 62.669 38.049 1.00 27.21 N ANISOU 497 N MET 67 2398 4035 3906 -283 -25 450 N ATOM 498 CA MET 67 26.805 62.641 39.283 1.00 29.40 C ANISOU 498 CA MET 67 3187 4552 3433 -484 -215 589 C ATOM 499 C MET 67 27.555 63.341 40.407 1.00 30.13 C ANISOU 499 C MET 67 2852 4704 3892 -327 -352 371 C ATOM 500 O MET 67 26.929 64.028 41.211 1.00 28.97 O ANISOU 500 O MET 67 2871 4895 3243 -262 -443 605 O ATOM 501 CB MET 67 26.446 61.177 39.678 1.00 30.11 C ANISOU 501 CB MET 67 3775 4530 3135 -442 -382 659 C ATOM 502 CG MET 67 25.314 60.695 38.794 1.00 29.50 C ANISOU 502 CG MET 67 3973 3791 3444 119 -401 -519 C ATOM 503 SD MET 67 24.587 59.124 39.164 1.00 31.53 S ANISOU 503 SD MET 67 3405 4391 4182 -78 393 -230 S ATOM 504 CE MET 67 25.907 57.972 38.813 1.00 31.12 C ANISOU 504 CE MET 67 3743 3946 4136 380 -347 534 C ATOM 505 N GLY 68 28.872 63.138 40.377 1.00 31.88 N ANISOU 505 N GLY 68 2892 4618 4604 -187 -362 324 N ATOM 506 CA GLY 68 29.793 63.727 41.326 1.00 32.95 C ANISOU 506 CA GLY 68 2979 5173 4367 -112 -729 676 C ATOM 507 C GLY 68 29.670 65.246 41.338 1.00 32.85 C ANISOU 507 C GLY 68 2885 5144 4451 -511 -803 237 C ATOM 508 O GLY 68 29.820 65.939 42.345 1.00 43.22 O ANISOU 508 O GLY 68 4180 6322 5918 -388 -2274 -917 O ATOM 509 N LYS 69 29.384 65.854 40.202 1.00 32.92 N ANISOU 509 N LYS 69 2371 5066 5072 -324 -449 865 N ATOM 510 CA LYS 69 29.239 67.274 39.998 1.00 32.25 C ANISOU 510 CA LYS 69 2624 4796 4831 -909 -80 369 C ATOM 511 C LYS 69 27.820 67.721 40.321 1.00 30.02 C ANISOU 511 C LYS 69 3010 4028 4369 -761 96 -172 C ATOM 512 O LYS 69 27.564 68.909 40.235 1.00 36.67 O ANISOU 512 O LYS 69 3854 3914 6164 -787 -515 -543 O ATOM 513 CB LYS 69 29.567 67.637 38.544 1.00 38.29 C ANISOU 513 CB LYS 69 2939 5874 5737 -785 837 1454 C ATOM 514 CG LYS 69 31.076 67.705 38.261 1.00 46.04 C ANISOU 514 CG LYS 69 3025 7251 7216 319 1418 1413 C ATOM 515 CD LYS 69 31.474 66.808 37.129 1.00 52.00 C ANISOU 515 CD LYS 69 4771 8583 6405 -219 2343 1489 C ATOM 516 CE LYS 69 31.092 67.347 35.757 1.00 57.24 C ANISOU 516 CE LYS 69 5955 8973 6822 -591 3004 2794 C ATOM 517 NZ LYS 69 32.022 66.770 34.727 1.00 75.07 N ANISOU 517 NZ LYS 69 8953 12459 7112 -270 4415 1942 N ATOM 518 N GLY 70 26.911 66.828 40.679 1.00 28.26 N ANISOU 518 N GLY 70 2573 4340 3825 -764 -189 -203 N ATOM 519 CA GLY 70 25.588 67.206 41.111 1.00 25.98 C ANISOU 519 CA GLY 70 2678 3840 3354 -561 -389 -409 C ATOM 520 C GLY 70 24.516 66.967 40.087 1.00 23.87 C ANISOU 520 C GLY 70 2701 3491 2876 -797 -254 55 C ATOM 521 O GLY 70 23.337 67.290 40.343 1.00 21.55 O ANISOU 521 O GLY 70 2790 3332 2065 -747 -253 232 O ATOM 522 N PHE 71 24.853 66.438 38.917 1.00 21.21 N ANISOU 522 N PHE 71 2349 2722 2989 -365 -317 219 N ATOM 523 CA PHE 71 23.784 66.189 37.941 1.00 19.30 C ANISOU 523 CA PHE 71 1954 2947 2432 -431 134 361 C ATOM 524 C PHE 71 22.825 65.104 38.449 1.00 19.01 C ANISOU 524 C PHE 71 2058 2792 2375 -327 66 407 C ATOM 525 O PHE 71 23.225 64.148 39.125 1.00 20.65 O ANISOU 525 O PHE 71 2343 2280 3222 -128 -100 245 O ATOM 526 CB PHE 71 24.341 65.821 36.560 1.00 20.07 C ANISOU 526 CB PHE 71 2014 2991 2619 -226 326 350 C ATOM 527 CG PHE 71 24.937 67.046 35.865 1.00 24.74 C ANISOU 527 CG PHE 71 2148 4022 3231 -352 417 1233 C ATOM 528 CD1 PHE 71 24.089 67.992 35.285 1.00 25.94 C ANISOU 528 CD1 PHE 71 2294 4056 3505 -423 412 1601 C ATOM 529 CD2 PHE 71 26.322 67.219 35.791 1.00 26.28 C ANISOU 529 CD2 PHE 71 2231 4201 3555 -596 94 1553 C ATOM 530 CE1 PHE 71 24.655 69.080 34.651 1.00 30.06 C ANISOU 530 CE1 PHE 71 2871 4517 4032 -695 389 1951 C ATOM 531 CE2 PHE 71 26.881 68.315 35.168 1.00 30.55 C ANISOU 531 CE2 PHE 71 2741 4903 3964 -785 469 2067 C ATOM 532 CZ PHE 71 26.015 69.247 34.583 1.00 31.55 C ANISOU 532 CZ PHE 71 2901 4709 4376 -724 775 2353 C ATOM 533 N VAL 72 21.553 65.305 38.097 1.00 18.52 N ANISOU 533 N VAL 72 1944 2788 2304 -394 128 386 N ATOM 534 CA VAL 72 20.462 64.432 38.504 1.00 16.43 C ANISOU 534 CA VAL 72 2094 2288 1860 -248 123 225 C ATOM 535 C VAL 72 19.472 64.251 37.352 1.00 15.95 C ANISOU 535 C VAL 72 2190 2062 1806 -212 74 106 C ATOM 536 O VAL 72 19.109 65.197 36.663 1.00 17.61 O ANISOU 536 O VAL 72 2515 2099 2079 -198 -141 251 O ATOM 537 CB VAL 72 19.753 64.960 39.769 1.00 16.53 C ANISOU 537 CB VAL 72 2221 2319 1738 -284 73 167 C ATOM 538 CG1 VAL 72 19.214 66.380 39.569 1.00 19.01 C ANISOU 538 CG1 VAL 72 2720 2195 2310 -271 155 -116 C ATOM 539 CG2 VAL 72 18.665 63.994 40.224 1.00 18.63 C ANISOU 539 CG2 VAL 72 2393 2686 2000 -370 242 462 C ATOM 540 N LEU 73 19.047 62.995 37.169 1.00 16.27 N ANISOU 540 N LEU 73 1881 2023 2278 -71 106 42 N ATOM 541 CA LEU 73 17.932 62.729 36.261 1.00 15.19 C ANISOU 541 CA LEU 73 1805 1785 2183 -22 72 229 C ATOM 542 C LEU 73 16.673 62.701 37.111 1.00 15.35 C ANISOU 542 C LEU 73 1842 1896 2093 59 108 255 C ATOM 543 O LEU 73 16.377 61.757 37.838 1.00 16.35 O ANISOU 543 O LEU 73 2251 2022 1939 63 225 271 O ATOM 544 CB LEU 73 18.148 61.431 35.482 1.00 16.44 C ANISOU 544 CB LEU 73 2219 2154 1871 79 77 73 C ATOM 545 CG LEU 73 19.428 61.383 34.675 1.00 18.47 C ANISOU 545 CG LEU 73 2260 2426 2330 -79 268 -196 C ATOM 546 CD1 LEU 73 19.519 60.097 33.863 1.00 20.51 C ANISOU 546 CD1 LEU 73 2089 2583 3120 75 231 -577 C ATOM 547 CD2 LEU 73 19.575 62.607 33.757 1.00 19.48 C ANISOU 547 CD2 LEU 73 2457 2609 2335 -314 396 -95 C ATOM 548 N THR 74 15.923 63.804 37.010 1.00 15.11 N ANISOU 548 N THR 74 2113 1791 1839 -4 301 49 N ATOM 549 CA THR 74 14.751 64.014 37.858 1.00 14.85 C ANISOU 549 CA THR 74 2094 1818 1732 49 188 -190 C ATOM 550 C THR 74 13.632 63.000 37.666 1.00 16.08 C ANISOU 550 C THR 74 2154 1749 2208 -10 484 -364 C ATOM 551 O THR 74 12.811 62.832 38.589 1.00 16.01 O ANISOU 551 O THR 74 2246 1933 1904 11 342 -73 O ATOM 552 CB THR 74 14.189 65.438 37.701 1.00 14.90 C ANISOU 552 CB THR 74 2183 1720 1760 -66 270 -68 C ATOM 553 OG1 THR 74 13.813 65.670 36.342 1.00 17.18 O ANISOU 553 OG1 THR 74 2696 1929 1904 205 127 -52 O ATOM 554 CG2 THR 74 15.247 66.458 38.138 1.00 19.20 C ANISOU 554 CG2 THR 74 2975 1946 2375 -456 86 -220 C ATOM 555 N CYS 75 13.591 62.283 36.548 1.00 15.16 N ANISOU 555 N CYS 75 1912 1940 1908 118 25 -209 N ATOM 556 CA CYS 75 12.559 61.288 36.360 1.00 16.23 C ANISOU 556 CA CYS 75 2098 2113 1957 -91 8 -114 C ATOM 557 C CYS 75 12.740 60.058 37.242 1.00 16.18 C ANISOU 557 C CYS 75 2050 2124 1974 108 502 -110 C ATOM 558 O CYS 75 11.730 59.350 37.418 1.00 17.23 O ANISOU 558 O CYS 75 2186 2116 2244 -85 324 -137 O ATOM 559 CB CYS 75 12.460 60.870 34.889 1.00 17.39 C ANISOU 559 CB CYS 75 2299 2319 1988 -86 -22 -309 C ATOM 560 SG CYS 75 13.927 59.938 34.323 1.00 18.30 S ANISOU 560 SG CYS 75 2654 2252 2048 95 253 -14 S ATOM 561 N VAL 76 13.917 59.797 37.774 1.00 15.72 N ANISOU 561 N VAL 76 2260 1751 1960 -138 195 -48 N ATOM 562 CA VAL 76 14.129 58.619 38.590 1.00 15.93 C ANISOU 562 CA VAL 76 2382 1824 1849 -161 358 33 C ATOM 563 C VAL 76 14.888 58.988 39.881 1.00 15.95 C ANISOU 563 C VAL 76 2312 1707 2039 93 227 32 C ATOM 564 O VAL 76 15.574 58.146 40.463 1.00 17.14 O ANISOU 564 O VAL 76 2662 1512 2340 42 26 182 O ATOM 565 CB VAL 76 14.898 57.511 37.833 1.00 17.08 C ANISOU 565 CB VAL 76 2646 1803 2042 -25 231 18 C ATOM 566 CG1 VAL 76 14.008 56.857 36.775 1.00 20.01 C ANISOU 566 CG1 VAL 76 3062 2101 2440 -98 149 -390 C ATOM 567 CG2 VAL 76 16.219 58.034 37.242 1.00 18.97 C ANISOU 567 CG2 VAL 76 2379 2616 2215 248 356 66 C ATOM 568 N ALA 77 14.739 60.250 40.304 1.00 15.18 N ANISOU 568 N ALA 77 2444 1637 1686 159 248 106 N ATOM 569 CA ALA 77 15.419 60.675 41.511 1.00 15.70 C ANISOU 569 CA ALA 77 2261 1840 1864 -47 318 89 C ATOM 570 C ALA 77 14.456 60.921 42.684 1.00 14.46 C ANISOU 570 C ALA 77 2265 1527 1701 -46 307 54 C ATOM 571 O ALA 77 13.468 61.647 42.541 1.00 16.16 O ANISOU 571 O ALA 77 2298 2070 1771 214 152 69 O ATOM 572 CB ALA 77 16.230 61.962 41.281 1.00 16.78 C ANISOU 572 CB ALA 77 2336 2098 1942 -253 355 304 C ATOM 573 N TYR 78 14.737 60.299 43.835 1.00 15.15 N ANISOU 573 N TYR 78 2412 1532 1811 29 164 71 N ATOM 574 CA TYR 78 14.029 60.616 45.061 1.00 15.59 C ANISOU 574 CA TYR 78 2725 1730 1469 120 -91 161 C ATOM 575 C TYR 78 14.799 61.631 45.874 1.00 16.71 C ANISOU 575 C TYR 78 2629 1899 1823 -83 87 -17 C ATOM 576 O TYR 78 16.007 61.535 45.990 1.00 18.59 O ANISOU 576 O TYR 78 2680 2083 2301 27 -81 -26 O ATOM 577 CB TYR 78 13.903 59.352 45.912 1.00 18.12 C ANISOU 577 CB TYR 78 3462 1789 1635 -75 -43 200 C ATOM 578 CG TYR 78 13.201 58.171 45.284 1.00 16.89 C ANISOU 578 CG TYR 78 2914 1654 1851 142 402 -33 C ATOM 579 CD1 TYR 78 11.842 58.180 45.107 1.00 18.34 C ANISOU 579 CD1 TYR 78 2839 1489 2641 155 574 -253 C ATOM 580 CD2 TYR 78 13.915 57.052 44.878 1.00 17.31 C ANISOU 580 CD2 TYR 78 2655 1597 2324 141 220 162 C ATOM 581 CE1 TYR 78 11.194 57.093 44.526 1.00 18.31 C ANISOU 581 CE1 TYR 78 2845 1473 2638 231 370 -49 C ATOM 582 CE2 TYR 78 13.299 55.966 44.300 1.00 17.27 C ANISOU 582 CE2 TYR 78 2708 1525 2329 105 536 27 C ATOM 583 CZ TYR 78 11.926 55.997 44.126 1.00 16.57 C ANISOU 583 CZ TYR 78 2709 1495 2091 132 435 -170 C ATOM 584 OH TYR 78 11.283 54.919 43.562 1.00 20.06 O ANISOU 584 OH TYR 78 3275 1863 2483 -42 37 -340 O ATOM 585 N PRO 79 14.151 62.548 46.552 1.00 16.73 N ANISOU 585 N PRO 79 2811 1799 1749 46 8 58 N ATOM 586 CA PRO 79 14.852 63.384 47.535 1.00 16.55 C ANISOU 586 CA PRO 79 2740 1899 1650 -192 220 58 C ATOM 587 C PRO 79 15.107 62.555 48.779 1.00 17.70 C ANISOU 587 C PRO 79 2919 2029 1777 -279 24 87 C ATOM 588 O PRO 79 14.244 61.797 49.207 1.00 20.26 O ANISOU 588 O PRO 79 3341 2792 1565 -696 184 259 O ATOM 589 CB PRO 79 13.834 64.489 47.818 1.00 17.38 C ANISOU 589 CB PRO 79 2873 1958 1773 -152 140 -69 C ATOM 590 CG PRO 79 12.489 63.859 47.608 1.00 18.67 C ANISOU 590 CG PRO 79 2771 2245 2078 -1 25 -342 C ATOM 591 CD PRO 79 12.714 62.790 46.519 1.00 16.39 C ANISOU 591 CD PRO 79 2702 1756 1767 -161 254 83 C ATOM 592 N THR 80 16.269 62.677 49.401 1.00 18.70 N ANISOU 592 N THR 80 3086 2321 1696 -295 -114 -14 N ATOM 593 CA THR 80 16.492 62.079 50.693 1.00 19.71 C ANISOU 593 CA THR 80 3540 2152 1798 -338 -274 59 C ATOM 594 C THR 80 16.669 63.107 51.803 1.00 21.34 C ANISOU 594 C THR 80 4439 1960 1710 -538 -470 257 C ATOM 595 O THR 80 17.045 62.796 52.912 1.00 25.40 O ANISOU 595 O THR 80 5589 2405 1656 -95 -609 60 O ATOM 596 CB THR 80 17.718 61.134 50.684 1.00 22.69 C ANISOU 596 CB THR 80 3584 2629 2410 -99 -458 79 C ATOM 597 OG1 THR 80 18.921 61.862 50.427 1.00 24.09 O ANISOU 597 OG1 THR 80 3552 2968 2631 -62 -229 351 O ATOM 598 CG2 THR 80 17.509 60.070 49.611 1.00 22.35 C ANISOU 598 CG2 THR 80 3414 2785 2291 421 -396 -24 C ATOM 599 N SER 81 16.411 64.337 51.484 1.00 20.85 N ANISOU 599 N SER 81 3787 2126 2010 -38 -54 98 N ATOM 600 CA SER 81 16.417 65.519 52.307 1.00 20.76 C ANISOU 600 CA SER 81 3820 2144 1923 4 -505 62 C ATOM 601 C SER 81 15.629 66.613 51.588 1.00 18.81 C ANISOU 601 C SER 81 3440 2234 1473 -8 -269 31 C ATOM 602 O SER 81 15.278 66.422 50.437 1.00 20.89 O ANISOU 602 O SER 81 3894 2557 1486 25 -291 -22 O ATOM 603 CB SER 81 17.826 66.012 52.599 1.00 21.63 C ANISOU 603 CB SER 81 3721 2752 1746 140 -619 45 C ATOM 604 OG SER 81 18.482 66.523 51.449 1.00 21.46 O ANISOU 604 OG SER 81 3657 2494 2001 203 -343 -46 O ATOM 605 N ASP 82 15.414 67.777 52.194 1.00 19.32 N ANISOU 605 N ASP 82 3480 2170 1691 -30 -216 31 N ATOM 606 CA ASP 82 15.078 68.916 51.341 1.00 19.10 C ANISOU 606 CA ASP 82 3653 2274 1330 32 75 34 C ATOM 607 C ASP 82 16.184 69.091 50.279 1.00 19.31 C ANISOU 607 C ASP 82 3324 2703 1311 29 -23 -193 C ATOM 608 O ASP 82 17.376 68.883 50.568 1.00 20.15 O ANISOU 608 O ASP 82 3428 2458 1770 -55 -253 204 O ATOM 609 CB ASP 82 14.948 70.208 52.131 1.00 18.80 C ANISOU 609 CB ASP 82 3408 2213 1520 -58 267 -20 C ATOM 610 CG ASP 82 13.769 70.312 53.082 1.00 18.15 C ANISOU 610 CG ASP 82 3277 2144 1475 -305 226 32 C ATOM 611 OD1 ASP 82 12.856 69.472 52.970 1.00 20.48 O ANISOU 611 OD1 ASP 82 3464 2457 1862 -567 -48 -5 O ATOM 612 OD2 ASP 82 13.814 71.246 53.909 1.00 18.79 O ANISOU 612 OD2 ASP 82 2921 2430 1790 -153 92 -317 O ATOM 613 N VAL 83 15.759 69.479 49.081 1.00 16.32 N ANISOU 613 N VAL 83 2675 2125 1400 -386 60 -66 N ATOM 614 CA VAL 83 16.639 69.556 47.930 1.00 16.83 C ANISOU 614 CA VAL 83 2347 2482 1567 -375 9 223 C ATOM 615 C VAL 83 16.368 70.813 47.137 1.00 16.49 C ANISOU 615 C VAL 83 2575 2255 1436 -318 98 4 C ATOM 616 O VAL 83 15.210 71.149 46.975 1.00 18.84 O ANISOU 616 O VAL 83 2642 2501 2016 -239 -105 261 O ATOM 617 CB VAL 83 16.493 68.316 47.021 1.00 20.96 C ANISOU 617 CB VAL 83 3798 2334 1833 542 698 17 C ATOM 618 CG1 VAL 83 17.372 68.495 45.808 1.00 30.91 C ANISOU 618 CG1 VAL 83 5453 3214 3078 -794 2009 -446 C ATOM 619 CG2 VAL 83 17.005 67.096 47.716 1.00 26.96 C ANISOU 619 CG2 VAL 83 4899 2974 2368 1186 -261 -1 C ATOM 620 N THR 84 17.429 71.477 46.683 1.00 17.99 N ANISOU 620 N THR 84 2774 2489 1571 -418 99 212 N ATOM 621 CA THR 84 17.317 72.528 45.650 1.00 18.66 C ANISOU 621 CA THR 84 3073 2467 1549 -455 96 185 C ATOM 622 C THR 84 17.917 72.006 44.366 1.00 18.32 C ANISOU 622 C THR 84 2828 2661 1472 -240 -23 230 C ATOM 623 O THR 84 19.076 71.577 44.394 1.00 18.89 O ANISOU 623 O THR 84 2795 2758 1625 -262 -198 100 O ATOM 624 CB THR 84 18.031 73.816 46.073 1.00 20.17 C ANISOU 624 CB THR 84 3420 2391 1851 -453 141 153 C ATOM 625 OG1 THR 84 17.374 74.277 47.250 1.00 20.46 O ANISOU 625 OG1 THR 84 3363 2476 1936 -476 249 36 O ATOM 626 CG2 THR 84 17.944 74.928 45.022 1.00 23.07 C ANISOU 626 CG2 THR 84 3941 2792 2031 -903 63 479 C ATOM 627 N ILE 85 17.146 72.042 43.295 1.00 16.87 N ANISOU 627 N ILE 85 2484 2379 1547 -242 83 70 N ATOM 628 CA ILE 85 17.603 71.618 41.973 1.00 17.36 C ANISOU 628 CA ILE 85 2765 2346 1486 -504 152 71 C ATOM 629 C ILE 85 17.431 72.726 40.963 1.00 17.63 C ANISOU 629 C ILE 85 2997 2168 1533 -265 322 -67 C ATOM 630 O ILE 85 16.342 73.299 40.876 1.00 19.27 O ANISOU 630 O ILE 85 2959 2402 1960 -253 154 44 O ATOM 631 CB ILE 85 16.844 70.368 41.496 1.00 19.49 C ANISOU 631 CB ILE 85 3278 2268 1860 -535 137 -88 C ATOM 632 CG1 ILE 85 17.201 69.149 42.315 1.00 22.68 C ANISOU 632 CG1 ILE 85 3581 2217 2821 -330 37 10 C ATOM 633 CG2 ILE 85 17.110 70.044 40.043 1.00 20.75 C ANISOU 633 CG2 ILE 85 3103 2535 2246 -780 709 -615 C ATOM 634 CD1 ILE 85 16.293 67.944 42.273 1.00 21.87 C ANISOU 634 CD1 ILE 85 3591 2239 2478 -354 -153 223 C ATOM 635 N LEU 86 18.542 72.976 40.226 1.00 18.22 N ANISOU 635 N LEU 86 2954 2289 1679 -387 205 249 N ATOM 636 CA LEU 86 18.465 73.823 39.037 1.00 18.05 C ANISOU 636 CA LEU 86 2836 2252 1768 -598 2 290 C ATOM 637 C LEU 86 18.008 72.940 37.868 1.00 18.15 C ANISOU 637 C LEU 86 2967 2184 1743 -386 52 236 C ATOM 638 O LEU 86 18.721 71.985 37.539 1.00 19.80 O ANISOU 638 O LEU 86 2961 2573 1988 -184 -57 39 O ATOM 639 CB LEU 86 19.811 74.444 38.818 1.00 20.20 C ANISOU 639 CB LEU 86 2942 2433 2299 -698 348 214 C ATOM 640 CG LEU 86 20.018 75.340 37.605 1.00 22.93 C ANISOU 640 CG LEU 86 3386 2830 2497 -843 436 472 C ATOM 641 CD1 LEU 86 19.202 76.613 37.679 1.00 25.37 C ANISOU 641 CD1 LEU 86 4217 2649 2773 -688 -17 457 C ATOM 642 CD2 LEU 86 21.521 75.603 37.461 1.00 26.70 C ANISOU 642 CD2 LEU 86 3549 3559 3038 -1424 720 307 C ATOM 643 N THR 87 16.849 73.246 37.300 1.00 18.44 N ANISOU 643 N THR 87 2920 2322 1764 -358 -22 57 N ATOM 644 CA THR 87 16.310 72.376 36.247 1.00 18.35 C ANISOU 644 CA THR 87 2938 2277 1757 -341 108 7 C ATOM 645 C THR 87 16.886 72.792 34.903 1.00 20.49 C ANISOU 645 C THR 87 3214 2627 1946 -436 515 -208 C ATOM 646 O THR 87 17.612 73.766 34.806 1.00 21.24 O ANISOU 646 O THR 87 3637 2534 1899 -487 138 282 O ATOM 647 CB THR 87 14.777 72.448 36.245 1.00 19.04 C ANISOU 647 CB THR 87 2915 2384 1937 -515 259 -513 C ATOM 648 OG1 THR 87 14.473 73.840 36.051 1.00 23.00 O ANISOU 648 OG1 THR 87 3513 2648 2579 153 269 -193 O ATOM 649 CG2 THR 87 14.153 72.071 37.587 1.00 19.40 C ANISOU 649 CG2 THR 87 2707 2972 1694 84 110 -381 C ATOM 650 N HIS 88 16.557 72.055 33.847 1.00 20.30 N ANISOU 650 N HIS 88 3450 2559 1702 -190 190 65 N ATOM 651 CA HIS 88 16.900 72.362 32.465 1.00 20.53 C ANISOU 651 CA HIS 88 3588 2373 1840 -229 332 230 C ATOM 652 C HIS 88 18.409 72.464 32.240 1.00 21.92 C ANISOU 652 C HIS 88 3623 2492 2215 -384 460 151 C ATOM 653 O HIS 88 18.922 73.360 31.589 1.00 24.42 O ANISOU 653 O HIS 88 3908 3028 2342 -139 918 625 O ATOM 654 CB HIS 88 16.192 73.669 32.081 1.00 22.99 C ANISOU 654 CB HIS 88 3925 2429 2381 -154 160 380 C ATOM 655 CG HIS 88 14.712 73.662 31.947 1.00 23.79 C ANISOU 655 CG HIS 88 3911 2505 2624 -103 20 530 C ATOM 656 ND1 HIS 88 13.765 73.531 32.936 1.00 22.70 N ANISOU 656 ND1 HIS 88 3764 2237 2624 160 -7 351 N ATOM 657 CD2 HIS 88 13.869 73.781 30.896 1.00 24.61 C ANISOU 657 CD2 HIS 88 4351 2520 2481 21 -278 -94 C ATOM 658 CE1 HIS 88 12.517 73.594 32.627 1.00 24.62 C ANISOU 658 CE1 HIS 88 3740 2364 3251 109 -122 632 C ATOM 659 NE2 HIS 88 12.576 73.720 31.300 1.00 25.69 N ANISOU 659 NE2 HIS 88 4191 2578 2991 -534 -472 682 N ATOM 660 N GLN 89 19.133 71.500 32.807 1.00 20.45 N ANISOU 660 N GLN 89 3139 2609 2023 -742 291 250 N ATOM 661 CA GLN 89 20.591 71.481 32.709 1.00 21.29 C ANISOU 661 CA GLN 89 3143 3007 1940 -921 251 239 C ATOM 662 C GLN 89 21.162 70.470 31.738 1.00 20.82 C ANISOU 662 C GLN 89 2976 3177 1759 -532 114 407 C ATOM 663 O GLN 89 22.384 70.215 31.736 1.00 23.24 O ANISOU 663 O GLN 89 2914 3398 2518 -650 171 454 O ATOM 664 CB GLN 89 21.198 71.262 34.092 1.00 24.09 C ANISOU 664 CB GLN 89 3386 3742 2023 -704 12 -84 C ATOM 665 CG GLN 89 20.897 72.433 35.034 1.00 26.08 C ANISOU 665 CG GLN 89 3383 4235 2290 -783 321 -475 C ATOM 666 CD GLN 89 21.284 73.781 34.448 1.00 30.28 C ANISOU 666 CD GLN 89 4363 4034 3110 -1475 596 -975 C ATOM 667 OE1 GLN 89 22.472 74.023 34.199 1.00 34.18 O ANISOU 667 OE1 GLN 89 4747 4557 3684 -1178 1752 -701 O ATOM 668 NE2 GLN 89 20.359 74.704 34.207 1.00 30.07 N ANISOU 668 NE2 GLN 89 4424 3955 3047 -1762 513 49 N ATOM 669 N GLU 90 20.327 69.929 30.872 1.00 20.85 N ANISOU 669 N GLU 90 2955 3164 1802 -456 229 171 N ATOM 670 CA GLU 90 20.844 68.977 29.882 1.00 20.34 C ANISOU 670 CA GLU 90 2998 2765 1964 -97 144 388 C ATOM 671 C GLU 90 21.995 69.531 29.054 1.00 21.74 C ANISOU 671 C GLU 90 3197 3254 1809 60 349 639 C ATOM 672 O GLU 90 22.973 68.836 28.834 1.00 22.74 O ANISOU 672 O GLU 90 2915 3173 2552 -182 130 138 O ATOM 673 CB GLU 90 19.743 68.524 28.911 1.00 21.14 C ANISOU 673 CB GLU 90 2983 3372 1677 298 263 -42 C ATOM 674 CG GLU 90 20.201 67.494 27.956 1.00 20.14 C ANISOU 674 CG GLU 90 2676 3199 1777 313 360 89 C ATOM 675 CD GLU 90 19.096 66.835 27.141 1.00 21.96 C ANISOU 675 CD GLU 90 3031 3420 1893 284 36 -13 C ATOM 676 OE1 GLU 90 18.001 67.414 26.965 1.00 22.36 O ANISOU 676 OE1 GLU 90 2809 3246 2442 20 117 280 O ATOM 677 OE2 GLU 90 19.349 65.701 26.663 1.00 25.76 O ANISOU 677 OE2 GLU 90 3028 3714 3045 326 -102 -555 O ATOM 678 N ALA 91 21.883 70.791 28.639 1.00 23.44 N ANISOU 678 N ALA 91 3140 3445 2322 2 461 927 N ATOM 679 CA ALA 91 22.888 71.417 27.795 1.00 25.39 C ANISOU 679 CA ALA 91 3407 3946 2293 72 497 1311 C ATOM 680 C ALA 91 24.227 71.457 28.535 1.00 25.73 C ANISOU 680 C ALA 91 3300 4208 2268 -517 670 765 C ATOM 681 O ALA 91 25.254 71.412 27.862 1.00 31.07 O ANISOU 681 O ALA 91 3371 5599 2837 -1008 984 928 O ATOM 682 CB ALA 91 22.576 72.846 27.395 1.00 35.03 C ANISOU 682 CB ALA 91 4424 4449 4437 657 1855 2414 C ATOM 683 N ALA 92 24.180 71.520 29.839 1.00 25.75 N ANISOU 683 N ALA 92 3629 3871 2284 -767 497 344 N ATOM 684 CA ALA 92 25.394 71.677 30.662 1.00 27.64 C ANISOU 684 CA ALA 92 3864 3955 2682 -1287 320 243 C ATOM 685 C ALA 92 26.241 70.415 30.646 1.00 28.12 C ANISOU 685 C ALA 92 3368 4455 2862 -1116 -17 241 C ATOM 686 O ALA 92 27.415 70.394 31.018 1.00 33.35 O ANISOU 686 O ALA 92 3419 5852 3402 -1213 -158 634 O ATOM 687 CB ALA 92 25.044 72.031 32.092 1.00 29.53 C ANISOU 687 CB ALA 92 4207 4458 2553 -1232 169 158 C ATOM 688 N LEU 93 25.661 69.310 30.180 1.00 27.23 N ANISOU 688 N LEU 93 3500 4082 2765 -981 720 32 N ATOM 689 CA LEU 93 26.344 68.034 30.052 1.00 26.51 C ANISOU 689 CA LEU 93 3169 4583 2320 -475 321 288 C ATOM 690 C LEU 93 27.177 67.876 28.785 1.00 28.73 C ANISOU 690 C LEU 93 2543 6239 2132 932 -146 863 C ATOM 691 O LEU 93 27.956 66.948 28.654 1.00 32.76 O ANISOU 691 O LEU 93 3028 5850 3570 820 395 608 O ATOM 692 CB LEU 93 25.280 66.898 30.025 1.00 26.26 C ANISOU 692 CB LEU 93 3613 3862 2502 -261 -241 22 C ATOM 693 CG LEU 93 24.530 66.691 31.341 1.00 26.33 C ANISOU 693 CG LEU 93 2744 4293 2967 -746 -294 591 C ATOM 694 CD1 LEU 93 23.348 65.759 31.149 1.00 27.90 C ANISOU 694 CD1 LEU 93 2777 4215 3608 -562 -716 -311 C ATOM 695 CD2 LEU 93 25.466 66.130 32.382 1.00 29.27 C ANISOU 695 CD2 LEU 93 2605 6209 2307 -573 -311 165 C ATOM 696 N TYR 94 26.967 68.752 27.819 1.00 30.63 N ANISOU 696 N TYR 94 3262 6093 2284 271 6 1064 N ATOM 697 CA TYR 94 27.479 68.585 26.466 1.00 32.94 C ANISOU 697 CA TYR 94 3866 6331 2318 -534 207 801 C ATOM 698 C TYR 94 28.442 69.693 26.092 1.00 41.37 C ANISOU 698 C TYR 94 3207 8616 3895 -1547 489 868 C ATOM 699 O TYR 94 28.551 70.678 26.852 1.00 50.16 O ANISOU 699 O TYR 94 5185 8996 4879 -3673 1548 440 O ATOM 700 CB TYR 94 26.343 68.523 25.378 1.00 30.18 C ANISOU 700 CB TYR 94 3782 5488 2196 -856 315 724 C ATOM 701 CG TYR 94 25.536 67.261 25.653 1.00 29.01 C ANISOU 701 CG TYR 94 3644 4650 2729 -69 440 998 C ATOM 702 CD1 TYR 94 25.971 65.997 25.267 1.00 34.37 C ANISOU 702 CD1 TYR 94 3988 5292 3779 20 262 -200 C ATOM 703 CD2 TYR 94 24.331 67.362 26.346 1.00 27.74 C ANISOU 703 CD2 TYR 94 3256 4561 2725 -311 159 753 C ATOM 704 CE1 TYR 94 25.241 64.855 25.527 1.00 31.65 C ANISOU 704 CE1 TYR 94 3735 4627 3662 513 -19 -264 C ATOM 705 CE2 TYR 94 23.612 66.228 26.620 1.00 25.54 C ANISOU 705 CE2 TYR 94 2878 4265 2560 -325 -116 -152 C ATOM 706 CZ TYR 94 24.051 64.988 26.223 1.00 28.11 C ANISOU 706 CZ TYR 94 3509 4470 2702 386 -437 27 C ATOM 707 OH TYR 94 23.290 63.880 26.517 1.00 35.88 O ANISOU 707 OH TYR 94 5318 3834 4481 849 1392 622 O ATOM 708 OXT TYR 94 29.043 69.501 25.015 1.00 49.25 O ANISOU 708 OXT TYR 94 3829 9723 5161 -1194 1729 790 O TER 709 TYR 94 HETATM 710 FE1 FES 98 15.153 60.323 30.104 1.00 20.08 FE ANISOU 710 FE1 FES 98 2754 2688 2186 62 120 -132 FE HETATM 711 FE2 FES 98 14.785 61.253 32.648 1.00 19.04 FE ANISOU 711 FE2 FES 98 2647 2452 2134 60 188 -44 FE HETATM 712 S1 FES 98 13.492 61.580 30.904 1.00 19.05 S ANISOU 712 S1 FES 98 2608 2529 2101 -23 -11 -67 S HETATM 713 S2 FES 98 16.490 60.182 31.876 1.00 20.45 S ANISOU 713 S2 FES 98 2756 2837 2178 352 240 -175 S HETATM 714 O HOH 101 16.701 49.624 39.352 1.00 20.79 O ANISOU 714 O HOH 101 3324 1801 2776 266 500 14 O HETATM 715 O HOH 102 18.485 71.451 50.744 1.00 21.47 O ANISOU 715 O HOH 102 3496 2633 2030 -308 -97 -204 O HETATM 716 O HOH 103 16.560 54.797 43.832 1.00 19.26 O ANISOU 716 O HOH 103 3031 1892 2395 8 310 136 O HETATM 717 O HOH 104 13.956 72.851 49.338 1.00 20.39 O ANISOU 717 O HOH 104 3648 2294 1805 -404 33 -2 O HETATM 718 O HOH 105 16.045 55.528 41.144 1.00 18.39 O ANISOU 718 O HOH 105 2702 1956 2329 19 414 50 O HETATM 719 O HOH 106 3.462 67.529 44.479 1.00 25.25 O ANISOU 719 O HOH 106 3650 3305 2639 -91 614 -119 O HETATM 720 O HOH 107 10.473 57.281 36.030 1.00 25.00 O ANISOU 720 O HOH 107 3685 2965 2848 -522 -94 -210 O HETATM 721 O HOH 108 17.933 53.585 33.750 1.00 30.55 O ANISOU 721 O HOH 108 5498 2746 3361 159 594 185 O HETATM 722 O HOH 109 7.181 58.411 41.827 1.00 24.73 O ANISOU 722 O HOH 109 3259 3256 2882 -837 939 -511 O HETATM 723 O HOH 110 12.993 67.858 34.318 1.00 18.57 O ANISOU 723 O HOH 110 2337 2698 2023 118 189 -292 O HETATM 724 O HOH 111 17.242 69.414 31.352 1.00 23.79 O ANISOU 724 O HOH 111 3373 3166 2501 -268 -306 -365 O HETATM 725 O HOH 112 6.495 67.311 33.265 1.00 21.76 O ANISOU 725 O HOH 112 2754 3014 2500 6 295 -486 O HETATM 726 O HOH 113 15.162 69.465 34.497 1.00 22.22 O ANISOU 726 O HOH 113 3533 2269 2641 50 -656 -7 O HETATM 727 O HOH 114 16.638 76.476 35.295 1.00 27.73 O ANISOU 727 O HOH 114 4283 2773 3479 -563 760 174 O HETATM 728 O HOH 115 24.327 63.954 41.567 1.00 27.37 O ANISOU 728 O HOH 115 3317 4012 3070 176 -261 855 O HETATM 729 O HOH 116 3.669 69.926 46.202 1.00 28.29 O ANISOU 729 O HOH 116 2836 5040 2873 326 369 679 O HETATM 730 O HOH 117 6.568 68.729 35.765 1.00 32.41 O ANISOU 730 O HOH 117 4596 4358 3360 -865 -452 275 O HETATM 731 O HOH 118 22.808 63.520 46.119 1.00 28.44 O ANISOU 731 O HOH 118 2946 4686 3174 231 408 -143 O HETATM 732 O HOH 119 18.650 50.746 35.894 1.00 37.58 O ANISOU 732 O HOH 119 5853 4313 4112 -328 1874 -113 O HETATM 733 O HOH 120 21.071 75.225 51.487 1.00 33.61 O ANISOU 733 O HOH 120 4886 4285 3599 -633 300 294 O HETATM 734 O HOH 121 16.169 68.885 28.410 1.00 26.63 O ANISOU 734 O HOH 121 2940 3937 3239 351 289 513 O HETATM 735 O HOH 122 22.040 57.932 43.694 1.00 28.63 O ANISOU 735 O HOH 122 2438 4495 3944 578 31 963 O HETATM 736 O HOH 123 14.878 52.406 34.175 1.00 29.73 O ANISOU 736 O HOH 123 6163 2648 2483 321 -267 -339 O HETATM 737 O HOH 124 19.412 72.538 28.731 1.00 28.48 O ANISOU 737 O HOH 124 3999 3615 3209 225 48 419 O HETATM 738 O HOH 125 -2.298 67.110 40.345 1.00 33.93 O ANISOU 738 O HOH 125 3983 3760 5148 513 -27 -1497 O HETATM 739 O HOH 126 26.539 60.835 30.236 1.00 43.98 O ANISOU 739 O HOH 126 6065 6086 4559 -2196 984 74 O HETATM 740 O HOH 127 11.632 77.700 51.017 1.00 38.40 O ANISOU 740 O HOH 127 5138 4237 5215 255 508 -317 O HETATM 741 O HOH 128 1.924 74.613 39.064 1.00 68.31 O ANISOU 741 O HOH 128 6979 10002 8973 -773 2952 107 O HETATM 742 O HOH 129 18.242 63.331 26.071 1.00 32.12 O ANISOU 742 O HOH 129 4404 5111 2690 -1206 111 -114 O HETATM 743 O HOH 130 3.381 61.152 45.884 1.00 42.45 O ANISOU 743 O HOH 130 3815 5867 6448 -213 1057 648 O HETATM 744 O HOH 131 9.359 79.037 45.425 1.00 39.88 O ANISOU 744 O HOH 131 6555 3486 5110 -126 -133 -418 O HETATM 745 O HOH 132 3.711 65.771 46.129 1.00 36.61 O ANISOU 745 O HOH 132 3632 4819 5458 -442 -573 962 O HETATM 746 O HOH 133 10.224 76.054 54.642 1.00 34.56 O ANISOU 746 O HOH 133 4391 5179 3560 -351 -322 -795 O HETATM 747 O HOH 134 23.465 69.797 51.137 1.00 38.42 O ANISOU 747 O HOH 134 3952 6891 3755 -1433 -1178 -45 O HETATM 748 O HOH 135 0.304 72.638 30.385 1.00 37.25 O ANISOU 748 O HOH 135 4545 5060 4550 676 -59 969 O HETATM 749 O HOH 136 8.690 55.587 42.218 1.00 39.83 O ANISOU 749 O HOH 136 5575 6360 3200 -928 375 -1077 O HETATM 750 O HOH 137 9.767 75.310 33.584 1.00 56.28 O ANISOU 750 O HOH 137 5522 9647 6214 1797 -530 -1175 O HETATM 751 O HOH 138 29.479 66.132 31.066 1.00 39.52 O ANISOU 751 O HOH 138 4860 5379 4778 -797 999 764 O HETATM 752 O HOH 139 24.196 75.238 40.146 1.00 43.64 O ANISOU 752 O HOH 139 5926 7029 3624 -928 347 1048 O HETATM 753 O HOH 140 7.892 57.733 36.103 1.00 46.94 O ANISOU 753 O HOH 140 3792 7188 6854 -1940 282 931 O HETATM 754 O HOH 141 6.363 57.121 37.893 1.00 48.38 O ANISOU 754 O HOH 141 5951 6065 6366 -1516 -422 -1874 O HETATM 755 O HOH 142 8.441 77.112 36.538 1.00 42.72 O ANISOU 755 O HOH 142 6586 6346 3300 1729 -320 540 O HETATM 756 O HOH 143 11.669 76.812 48.637 1.00 34.72 O ANISOU 756 O HOH 143 5462 2956 4773 441 -48 -583 O HETATM 757 O HOH 144 14.150 59.152 49.560 1.00 27.82 O ANISOU 757 O HOH 144 4136 3208 3226 404 -77 339 O HETATM 758 O HOH 145 17.338 50.844 33.262 1.00 38.91 O ANISOU 758 O HOH 145 6931 3790 4064 -584 695 131 O HETATM 759 O HOH 146 23.175 56.477 41.509 1.00 43.18 O ANISOU 759 O HOH 146 4337 6484 5585 -951 153 274 O HETATM 760 O HOH 147 23.565 65.334 44.152 1.00 34.31 O ANISOU 760 O HOH 147 5469 3607 3959 259 -94 302 O HETATM 761 O HOH 148 9.870 73.566 31.659 1.00 34.81 O ANISOU 761 O HOH 148 5074 3981 4172 -31 156 697 O HETATM 762 O HOH 149 15.110 72.639 27.434 1.00 46.61 O ANISOU 762 O HOH 149 3476 8437 5796 61 116 -1285 O HETATM 763 O HOH 150 5.717 75.690 31.981 1.00 46.12 O ANISOU 763 O HOH 150 6178 5464 5880 -310 1292 -884 O HETATM 764 O HOH 151 8.784 59.423 25.551 1.00 55.91 O ANISOU 764 O HOH 151 6454 4401 10389 -905 -4394 -928 O HETATM 765 O HOH 152 7.917 54.155 37.813 1.00 59.71 O ANISOU 765 O HOH 152 6791 8642 7254 1471 -2308 538 O HETATM 766 O HOH 153 17.971 55.653 49.238 1.00 41.69 O ANISOU 766 O HOH 153 8284 3404 4151 -350 54 675 O HETATM 767 O HOH 154 21.003 76.719 46.174 1.00 48.00 O ANISOU 767 O HOH 154 5821 4753 7664 -218 -286 -2371 O HETATM 768 O HOH 155 26.093 60.059 26.493 1.00 51.33 O ANISOU 768 O HOH 155 5547 6085 7872 1183 1560 -215 O HETATM 769 O HOH 156 7.253 53.302 50.253 1.00 52.92 O ANISOU 769 O HOH 156 9174 4309 6624 -1575 2362 -1621 O HETATM 770 O HOH 157 18.722 60.273 54.369 1.00 60.94 O ANISOU 770 O HOH 157 9488 8229 5436 -493 227 -188 O HETATM 771 O HOH 158 31.101 56.346 35.548 1.00 47.51 O ANISOU 771 O HOH 158 6541 5677 5835 725 667 905 O HETATM 772 O HOH 159 -1.766 64.482 43.393 1.00 44.07 O ANISOU 772 O HOH 159 5265 5180 6299 1125 1041 40 O HETATM 773 O HOH 160 24.100 68.941 47.807 1.00 39.19 O ANISOU 773 O HOH 160 4118 5268 5504 -289 -469 585 O HETATM 774 O HOH 161 14.841 49.631 35.799 0.50 17.98 O ANISOU 774 O HOH 161 4137 1185 1510 -336 356 -39 O HETATM 775 O HOH 162 9.116 60.301 37.016 0.50 21.40 O ANISOU 775 O HOH 162 1629 3143 3359 191 320 1506 O HETATM 776 O HOH 163 6.218 74.500 34.798 0.50 23.06 O ANISOU 776 O HOH 163 5105 1640 2017 -955 773 -147 O HETATM 777 O HOH 164 15.187 79.988 38.605 0.50 32.72 O ANISOU 777 O HOH 164 5973 2501 3959 -63 -1674 57 O HETATM 778 O HOH 165 18.949 76.326 48.200 0.50 24.46 O ANISOU 778 O HOH 165 3527 2479 3288 -360 -733 -121 O HETATM 779 O HOH 166 17.730 76.787 47.877 0.50 24.23 O ANISOU 779 O HOH 166 3633 2300 3273 -460 -681 -375 O HETATM 780 O HOH 167 1.570 69.031 35.489 0.50 21.58 O ANISOU 780 O HOH 167 2366 3208 2626 719 -710 -353 O HETATM 781 O HOH 168 16.016 60.272 53.935 0.50 28.65 O ANISOU 781 O HOH 168 3898 3574 3415 229 964 1496 O HETATM 782 O HOH 169 7.862 71.935 53.784 0.50 26.22 O ANISOU 782 O HOH 169 3846 3507 2609 -390 331 -823 O HETATM 783 O HOH 170 15.288 63.626 57.045 0.50 27.12 O ANISOU 783 O HOH 170 4487 3262 2554 1430 -1110 -393 O HETATM 784 O HOH 171 3.134 61.290 33.938 0.50 39.01 O ANISOU 784 O HOH 171 3193 6339 5290 242 -684 -1585 O HETATM 785 O HOH 172 18.076 75.963 29.749 0.50 30.26 O ANISOU 785 O HOH 172 3629 3120 4747 -269 -1441 243 O HETATM 786 O HOH 173 4.287 58.436 41.394 0.50 37.55 O ANISOU 786 O HOH 173 2667 3779 7822 -151 2251 390 O HETATM 787 O HOH 174 29.851 66.743 24.223 0.50 37.38 O ANISOU 787 O HOH 174 4562 5343 4299 -235 1388 -97 O HETATM 788 O HOH 175 23.341 55.289 39.067 0.50 35.50 O ANISOU 788 O HOH 175 5221 2398 5870 -734 -1543 712 O HETATM 789 O HOH 176 0.642 71.692 34.016 0.50 32.14 O ANISOU 789 O HOH 176 3239 6787 2187 1404 237 1187 O HETATM 790 O HOH 177 12.923 79.149 48.434 0.50 27.39 O ANISOU 790 O HOH 177 5950 2197 2260 -99 -612 -553 O HETATM 791 O HOH 178 0.000 68.112 44.328 0.50 35.56 O ANISOU 791 O HOH 178 6952 3279 3279 287 287 2 O HETATM 792 O HOH 179 14.736 49.998 33.608 0.50 30.62 O ANISOU 792 O HOH 179 6781 2817 2037 -1906 85 105 O HETATM 793 O HOH 180 17.467 79.034 35.159 0.50 41.19 O ANISOU 793 O HOH 180 5349 5185 5116 -2224 -442 1493 O HETATM 794 O HOH 181 14.737 58.292 52.020 0.50 29.52 O ANISOU 794 O HOH 181 5571 3635 2011 -390 -380 978 O HETATM 795 O HOH 182 1.980 61.337 39.311 0.50 37.48 O ANISOU 795 O HOH 182 5892 4348 4000 789 -958 -1360 O HETATM 796 O HOH 183 15.811 58.093 55.967 0.50 34.57 O ANISOU 796 O HOH 183 4590 5037 3510 -1050 -212 285 O HETATM 797 O HOH 184 4.670 58.615 36.480 0.50 48.53 O ANISOU 797 O HOH 184 6992 5802 5645 -724 -457 -1308 O HETATM 798 O HOH 185 17.720 56.832 51.600 0.50 37.87 O ANISOU 798 O HOH 185 6325 2392 5671 -488 -523 1534 O HETATM 799 O HOH 186 23.635 61.330 42.821 0.50 28.81 O ANISOU 799 O HOH 186 2946 4227 3774 -422 -983 1324 O HETATM 800 O HOH 187 19.832 58.010 52.285 0.50 42.91 O ANISOU 800 O HOH 187 5556 5116 5631 1175 -893 1457 O HETATM 801 O HOH 188 2.707 60.285 43.502 0.50 29.06 O ANISOU 801 O HOH 188 3058 3144 4838 -597 329 555 O HETATM 802 O HOH 189 -1.796 66.958 43.687 0.50 30.12 O ANISOU 802 O HOH 189 3570 2757 5115 555 1121 -41 O HETATM 803 O HOH 190 4.401 58.716 48.217 0.50 41.17 O ANISOU 803 O HOH 190 5583 4317 5744 -129 -1155 1877 O HETATM 804 O HOH 191 6.135 77.103 43.823 0.50 38.78 O ANISOU 804 O HOH 191 3689 5580 5466 1221 432 3454 O HETATM 805 O HOH 192 2.689 63.370 27.720 0.50 25.84 O ANISOU 805 O HOH 192 3301 3771 2746 -791 -121 122 O HETATM 806 O HOH 193 15.358 82.600 33.139 0.50 29.41 O ANISOU 806 O HOH 193 4567 3159 3447 -1530 -512 546 O HETATM 807 O HOH 194 22.366 74.018 31.021 0.50 31.35 O ANISOU 807 O HOH 194 5244 3662 3007 -590 1767 22 O HETATM 808 O HOH 195 25.325 57.473 28.836 0.50 31.13 O ANISOU 808 O HOH 195 2193 5226 4410 686 586 708 O HETATM 809 O HOH 196 2.450 74.217 42.298 0.50 29.94 O ANISOU 809 O HOH 196 3766 2337 5272 369 -1512 -1143 O HETATM 810 O HOH 197 23.110 61.121 45.359 0.50 25.88 O ANISOU 810 O HOH 197 2069 4030 3735 -171 -688 1465 O HETATM 811 O HOH 198 32.862 64.549 40.045 0.50 32.83 O ANISOU 811 O HOH 198 2135 4926 5411 305 91 -1022 O HETATM 812 O HOH 199 9.873 54.386 33.621 0.50 30.18 O ANISOU 812 O HOH 199 3567 4209 3691 -798 765 395 O HETATM 813 O HOH 200 9.489 63.276 53.138 0.50 21.71 O ANISOU 813 O HOH 200 3837 2446 1966 331 556 845 O HETATM 814 O HOH 201 21.440 55.031 29.336 0.50 35.31 O ANISOU 814 O HOH 201 4936 4956 3526 -69 -402 -1199 O HETATM 815 O HOH 202 8.600 67.622 53.992 0.50 28.52 O ANISOU 815 O HOH 202 3227 5345 2266 -608 1063 -799 O HETATM 816 O HOH 203 5.503 66.092 54.651 0.50 36.66 O ANISOU 816 O HOH 203 5559 4214 4158 1203 -1234 164 O HETATM 817 O HOH 204 23.554 73.638 24.006 0.50 37.12 O ANISOU 817 O HOH 204 3221 5715 5168 -297 -1588 272 O HETATM 818 O HOH 205 0.449 64.820 37.473 0.50 36.76 O ANISOU 818 O HOH 205 3592 5633 4741 -701 699 -1080 O HETATM 819 O HOH 206 28.116 68.400 43.710 0.50 52.08 O ANISOU 819 O HOH 206 8289 6578 4920 269 -29 683 O HETATM 820 O HOH 207 2.566 61.917 47.892 0.50 42.96 O ANISOU 820 O HOH 207 6447 5005 4870 -450 -285 569 O HETATM 821 O HOH 208 22.900 55.403 45.421 0.50 46.41 O ANISOU 821 O HOH 208 5280 7097 5255 -1419 137 -675 O HETATM 822 O HOH 209 4.160 73.397 48.566 0.50 44.19 O ANISOU 822 O HOH 209 6342 6766 3681 701 -295 -767 O HETATM 823 O HOH 210 24.821 60.802 24.459 0.50 47.20 O ANISOU 823 O HOH 210 6027 6244 5664 280 2428 479 O HETATM 824 O HOH 211 29.165 70.496 22.934 0.50 37.65 O ANISOU 824 O HOH 211 4476 5942 3887 128 -137 606 O HETATM 825 O HOH 212 33.214 59.023 34.634 0.50 44.19 O ANISOU 825 O HOH 212 4525 5065 7199 -1365 845 -277 O HETATM 826 O HOH 213 25.034 68.884 45.078 0.50 35.71 O ANISOU 826 O HOH 213 2945 5887 4735 180 142 2043 O HETATM 827 O HOH 214 21.840 80.474 44.029 0.50 47.77 O ANISOU 827 O HOH 214 5823 6098 6229 -1217 -5 2 O HETATM 828 O HOH 215 8.146 78.342 49.634 0.50 43.88 O ANISOU 828 O HOH 215 5617 6295 4762 -545 646 -1110 O HETATM 829 O HOH 216 0.079 60.985 29.424 0.50 66.64 O ANISOU 829 O HOH 216 7889 8849 8581 -185 -248 1058 O HETATM 830 O HOH 217 11.091 83.054 41.435 0.50 39.95 O ANISOU 830 O HOH 217 7485 3271 4424 2005 -948 -926 O HETATM 831 O HOH 218 8.583 77.768 52.531 0.50 47.62 O ANISOU 831 O HOH 218 5405 6278 6409 1274 1183 687 O HETATM 832 O HOH 219 7.112 55.856 33.474 0.50 41.53 O ANISOU 832 O HOH 219 6846 4162 4772 -941 403 -929 O HETATM 833 O HOH 220 24.964 75.277 30.226 0.50 42.27 O ANISOU 833 O HOH 220 5707 4939 5415 -902 2163 604 O HETATM 834 O HOH 221 24.125 52.716 35.434 0.50 46.87 O ANISOU 834 O HOH 221 4201 6624 6985 -274 853 1281 O HETATM 835 O HOH 222 33.465 62.214 41.114 0.50 46.42 O ANISOU 835 O HOH 222 4790 7624 5223 459 -1667 1212 O HETATM 836 O HOH 223 14.301 50.335 31.353 0.50 37.33 O ANISOU 836 O HOH 223 6860 4441 2883 -1453 -9 -916 O HETATM 837 O HOH 224 6.469 64.230 52.270 0.50 49.03 O ANISOU 837 O HOH 224 5969 5971 6691 929 1923 -2108 O HETATM 838 O HOH 225 25.186 75.335 27.112 0.50 60.21 O ANISOU 838 O HOH 225 6959 7253 8666 -1242 38 485 O HETATM 839 O HOH 226 23.081 76.097 47.868 0.50 43.21 O ANISOU 839 O HOH 226 5610 4656 6151 -238 -538 -791 O CONECT 292 291 710 CONECT 323 322 710 CONECT 341 340 711 CONECT 560 559 711 CONECT 710 292 323 712 713 CONECT 711 341 560 712 713 CONECT 712 710 711 CONECT 713 710 711 MASTER 367 0 1 4 5 0 0 6 838 1 8 8 END