SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.132M) Fri May 11 18:34:39 2012 No. of days left = 101 Empirical Formula: C202 H310 N55 O64 S6 = 637 atoms SETUP EPS=78.4 PM6 LET XYZ PDBOUT PL MOZYME NOOPT OPT-H CHARGE=-1 Crambin, solvated (1EJG) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -3050.98010 KCAL/MOL = -12765.30073 KJ/MOL TOTAL ENERGY = -58566.95855 EV ELECTRONIC ENERGY = -2422729.27508 EV CORE-CORE REPULSION = 2363195.16039 EV DIELECTRIC ENERGY = -18.32901 EV GRADIENT NORM = 0.76827 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 85.44305 DEBYE NO. OF FILLED LEVELS = 907 CHARGE ON SYSTEM = -1 MOLECULAR WEIGHT = 4725.361 COSMO AREA = 2243.16 SQUARE ANGSTROMS COSMO VOLUME = 5688.61 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 579 O 276 30.97471 H 538 H 363 27.68032 H 280 O 587 6.12965 SCF CALCULATIONS = 77 COMPUTATION TIME = 1 HOURS 7 MINUTES AND 10.395 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER PLANT PROTEIN 02-MAR-00 1EJG *TITLE CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY. *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CRAMBIN (PRO22,SER22/LEU25,ILE25); *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: CRAMBIN *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE ABYSSINICA; *SOURCE 3 ORGANISM_COMMON: ABYSSINIAN CRAMBE *KEYWDS VALENCE ELECTRON DENSITY, MULTI-SUBSTATE, MULTIPOLE *KEYWDS 2 REFINEMENT *EXPDTA X-RAY DIFFRACTION *AUTHOR C.JELSCH,M.M.TEETER,V.LAMZIN,V.PICHON-LESME,B.BLESSING, *AUTHOR 2 C.LECOMTE *REVDAT 3 01-APR-03 1EJG 1 JRNL *REVDAT 2 10-MAY-00 1EJG 1 COMPND ATOM *REVDAT 1 05-APR-00 1EJG 0 *JRNL AUTH C.JELSCH,M.M.TEETER,V.LAMZIN,V.PICHON-PESME, *JRNL AUTH 2 R.H.BLESSING,C.LECOMTE *JRNL TITL ACCURATE PROTEIN CRYSTALLOGRAPHY AT ULTRA-HIGH *JRNL TITL 2 RESOLUTION: VALENCE ELECTRON DISTRIBUTION IN *JRNL TITL 3 CRAMBIN. *JRNL REF PROC.NATL.ACAD.SCI.USA V. 97 3171 2000 *JRNL REFN ASTM PNASA6 US ISSN 0027-8424 *REMARK 1 *REMARK 2 *REMARK 2 RESOLUTION. 0.54 ANGSTROMS. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : MOLLY *REMARK 3 *REMARK 3 DATA USED IN REFINEMENT. *REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.54 *REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 22.37 *REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 *REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL *REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL *REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.6 *REMARK 3 NUMBER OF REFLECTIONS : 100989 *REMARK 3 *REMARK 3 FIT TO DATA USED IN REFINEMENT. *REMARK 3 CROSS-VALIDATION METHOD : NULL *REMARK 3 FREE R VALUE TEST SET SELECTION : 1 REFLECTION OUT OF 20 *REMARK 3 R VALUE (WORKING SET) : 0.090 *REMARK 3 FREE R VALUE : 0.094 *REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 *REMARK 3 FREE R VALUE TEST SET COUNT : 11220 *REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL *REMARK 3 *REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. *REMARK 3 TOTAL NUMBER OF BINS USED : NULL *REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 0.54 *REMARK 3 BIN RESOLUTION RANGE LOW (A) : 0.57 *REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL *REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 17547 *REMARK 3 BIN R VALUE (WORKING SET) : 0.1970 *REMARK 3 BIN FREE R VALUE : 0.2050 *REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.00 *REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL *REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL *REMARK 3 *REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. *REMARK 3 PROTEIN ATOMS : 831 *REMARK 3 NUCLEIC ACID ATOMS : 0 *REMARK 3 HETEROGEN ATOMS : 0 *REMARK 3 SOLVENT ATOMS : 0 *REMARK 3 *REMARK 3 B VALUES. *REMARK 3 FROM WILSON PLOT (A**2) : 2.80 *REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL *REMARK 3 OVERALL ANISOTROPIC B VALUE. *REMARK 3 B11 (A**2) : NULL *REMARK 3 B22 (A**2) : NULL *REMARK 3 B33 (A**2) : NULL *REMARK 3 B12 (A**2) : NULL *REMARK 3 B13 (A**2) : NULL *REMARK 3 B23 (A**2) : NULL *REMARK 3 *REMARK 3 ESTIMATED COORDINATE ERROR. *REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL *REMARK 3 ESD FROM SIGMAA (A) : NULL *REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL *REMARK 3 *REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. *REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL *REMARK 3 ESD FROM C-V SIGMAA (A) : NULL *REMARK 3 *REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. *REMARK 3 BOND LENGTHS (A) : 0.023 *REMARK 3 BOND ANGLES (DEGREES) : 2.70 *REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL *REMARK 3 IMPROPER ANGLES (DEGREES) : NULL *REMARK 3 *REMARK 3 ISOTROPIC THERMAL MODEL : NULL *REMARK 3 *REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA *REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL *REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL *REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL *REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL *REMARK 3 *REMARK 3 NCS MODEL : NULL *REMARK 3 *REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT *REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL *REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL *REMARK 3 *REMARK 3 PARAMETER FILE 1 : SHELXL97 DICTIONARY *REMARK 3 PARAMETER FILE 2 : NULL *REMARK 3 TOPOLOGY FILE 1 : NULL *REMARK 3 TOPOLOGY FILE 2 : NULL *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: SHELX97 FOLLOWED BY MOLLY *REMARK 3 (N.K.HANSEN & P.COPPENS ACTA CRYSTALLOGR. A34, 909-921) *REMARK 3 REFINEMENT OF ELECTRON DENSITY. *REMARK 4 *REMARK 4 1EJG COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 *REMARK 4 *REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. *REMARK 4 REMEDIATED DATA FILE REVISION 3.101 (2007-05-29) *REMARK 100 *REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . *REMARK 100 THE RCSB ID CODE IS RCSB010638. *REMARK 200 *REMARK 200 EXPERIMENTAL DETAILS *REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION *REMARK 200 DATE OF DATA COLLECTION : 31-MAY-1997 *REMARK 200 TEMPERATURE (KELVIN) : 100.0 *REMARK 200 PH : 7.00 *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 : BW7A *REMARK 200 X-RAY GENERATOR MODEL : NULL *REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M *REMARK 200 WAVELENGTH OR RANGE (A) : 0.54 *REMARK 200 MONOCHROMATOR : NULL *REMARK 200 OPTICS : NULL *REMARK 200 *REMARK 200 DETECTOR TYPE : IMAGE PLATE *REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH *REMARK 200 INTENSITY-INTEGRATION SOFTWARE : SOFTWARE AT SYNCHROTRON *REMARK 200 DATA SCALING SOFTWARE : DREAR *REMARK 200 *REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 79868 *REMARK 200 RESOLUTION RANGE HIGH (A) : 0.540 *REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 *REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 3.000 *REMARK 200 *REMARK 200 OVERALL. *REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6 *REMARK 200 DATA REDUNDANCY : 4.500 *REMARK 200 R MERGE (I) : 0.05500 *REMARK 200 R SYM (I) : NULL *REMARK 200 FOR THE DATA SET : 8.2000 *REMARK 200 *REMARK 200 IN THE HIGHEST RESOLUTION SHELL. *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.54 *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.55 *REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 *REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 *REMARK 200 R MERGE FOR SHELL (I) : 0.14760 *REMARK 200 R SYM FOR SHELL (I) : NULL *REMARK 200 FOR SHELL : NULL *REMARK 200 *REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH *REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL *REMARK 200 SOFTWARE USED: ALREADY SOLVED *REMARK 200 STARTING MODEL: NULL *REMARK 200 *REMARK 200 REMARK: NULL *REMARK 280 *REMARK 280 CRYSTAL *REMARK 280 SOLVENT CONTENT, VS (%): 30.00 *REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.40 *REMARK 280 *REMARK 280 CRYSTALLIZATION CONDITIONS: THE PROTEIN (40 MG/ML IN 80% *REMARK 280 ETHANOL) IS EQUILIBRATED AGAINST 60% ETHANOL. NOT BUFFERED., *REMARK 280 PH 7, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 20K *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY *REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 *REMARK 290 *REMARK 290 SYMOP SYMMETRY *REMARK 290 NNNMMM OPERATOR *REMARK 290 1555 X,Y,Z *REMARK 290 2555 -X,1/2+Y,-Z *REMARK 290 *REMARK 290 WHERE NNN -> OPERATOR NUMBER *REMARK 290 MMM -> TRANSLATION VECTOR *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS *REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM *REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY *REMARK 290 RELATED MOLECULES. *REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.24900 *REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 *REMARK 290 *REMARK 290 REMARK: NULL *REMARK 300 *REMARK 300 BIOMOLECULE: 1 *REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT *REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR *REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). *REMARK 350 *REMARK 350 GENERATING THE BIOMOLECULE *REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN *REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE *REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS *REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND *REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. *REMARK 350 *REMARK 350 BIOMOLECULE: 1 *REMARK 350 APPLY THE FOLLOWING TO CHAINS: A *REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS *REMARK 500 *REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES *REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE *REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN *REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). *REMARK 500 *REMARK 500 STANDARD TABLE: *REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3) *REMARK 500 *REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 *REMARK 500 *REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION *REMARK 500 PRO A 22 CB PRO A 22 CG 0.156 *REMARK 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: 1CBN RELATED DB: PDB *REMARK 900 CRAMBIN AT 130K AND 0.83 A. TWO SEQUENCE FORMS. *REMARK 900 RELATED ID: 1CRN RELATED DB: PDB *REMARK 900 CRAMBIN AT 1.5 A AND ROOM TEMPERATURE. TWO SEQUENCE FORMS. *REMARK 900 RELATED ID: 1AB1 RELATED DB: PDB *REMARK 900 CRAMBIN AT 150 K IN THE PURE SER22/ILE25 SEQUENCE FORMS. *REMARK 900 RELATED ID: 1CNR RELATED DB: PDB *REMARK 900 CRAMBIN AT 150K AND 1.05 A RESOLUTION. PURE PRO22/LEU25 *REMARK 900 FORM OF CRAMBIN. *DBREF 1EJG A 1 46 UNP P01542 CRAM_CRAAB 1 46 *SEQRES 1 A 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE *SEQRES 2 A 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA LEU CYS *SEQRES 3 A 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR *SEQRES 4 A 46 CYS PRO GLY ASP TYR ALA ASN *HELIX 1 1 SER A 6 LEU A 18 1 13 *HELIX 2 2 PRO A 22 GLY A 31 1 10 *SHEET 1 A 2 THR A 2 CYS A 3 0 *SHEET 2 A 2 ILE A 33 ILE A 34 -1 N ILE A 33 O CYS A 3 *SSBOND 1 CYS A 3 CYS A 40 *SSBOND 2 CYS A 4 CYS A 32 *SSBOND 3 CYS A 16 CYS A 26 *CRYST1 40.824 18.498 22.371 90.00 90.47 90.00 P 1 21 1 2 *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 0.024495 0.000000 0.000201 0.00000 *SCALE2 0.000000 0.054060 0.000000 0.00000 *SCALE3 0.000000 0.000000 0.044702 0.00000 SETUP EPS=78.4 PM6 LET XYZ PDBOUT PL MOZYME NOOPT OPT-H CHARGE=-1 Crambin, solvated (1EJG) N( 1 THR* 1) 16.88500000 +0 14.07800000 +0 3.42700000 +0 -0.0429 C( 2 THR* 1) 16.93800000 +0 12.83400000 +0 4.23400000 +0 -0.2962 C( 3 THR* 1) 15.64200000 +0 12.76000000 +0 4.98500000 +0 0.5505 O( 4 THR* 1) 15.15000000 +0 13.81800000 +0 5.43900000 +0 -0.6529 C( 5 THR 1) 18.10300100 +0 12.87500000 +0 5.20200000 +0 0.2341 O( 6 THR 1) 19.25600100 +0 13.00400000 +0 4.40100000 +0 -0.6256 C( 7 THR 1) 18.17300000 +0 11.58200000 +0 6.05500000 +0 -0.5580 H( 8 THR* 1) 17.08694053 +1 11.94949921 +1 3.52491027 +1 0.2599 H( 9 THR 1) 18.03552934 +1 13.76853703 +1 5.88540135 +1 0.1484 H( 10 THR 1) 19.86230963 +1 13.73410046 +1 4.76233223 +1 0.3725 H( 11 THR 1) 19.09940394 +1 11.56736526 +1 6.64366370 +1 0.1829 H( 12 THR 1) 18.18381025 +1 10.67700437 +1 5.43465887 +1 0.1878 H( 13 THR 1) 17.34057604 +1 11.50714855 +1 6.76365937 +1 0.1829 H( 14 THR* 1) 17.80219165 +1 14.24584024 +1 2.95481402 +1 0.2973 H( 15 THR* 1) 16.67665264 +1 14.92148898 +1 4.02485650 +1 0.2904 H( 16 THR* 1) 16.17016830 +1 14.02510741 +1 2.67842928 +1 0.2838 N( 17 THR* 2) 15.06900000 +0 11.58600000 +0 5.13400000 +0 -0.3395 C( 18 THR* 2) 13.85600000 +0 11.49800000 +0 5.93200000 +0 -0.1986 C( 19 THR* 2) 14.17200000 +0 10.75700000 +0 7.22100000 +0 0.5933 O( 20 THR* 2) 15.00600000 +0 9.85700000 +0 7.31500000 +0 -0.6306 C( 21 THR 2) 12.78500000 +0 10.74200000 +0 5.12900000 +0 0.2355 O( 22 THR 2) 13.31200000 +0 9.43700000 +0 4.77000000 +0 -0.6123 C( 23 THR 2) 12.31500000 +0 11.61200000 +0 3.97300000 +0 -0.5654 H( 24 THR* 2) 15.48085589 +1 10.68519102 +1 4.83077352 +1 0.3305 H( 25 THR* 2) 13.45486284 +1 12.54917496 +1 6.16791640 +1 0.2433 H( 26 THR 2) 11.92790567 +1 10.46390596 +1 5.79510212 +1 0.1446 H( 27 THR 2) 13.64807026 +1 9.42028616 +1 3.84011083 +1 0.3590 H( 28 THR 2) 11.52515160 +1 11.11219467 +1 3.39091987 +1 0.1833 H( 29 THR 2) 13.10991826 +1 11.85629868 +1 3.25288773 +1 0.1924 H( 30 THR 2) 11.89838438 +1 12.56496475 +1 4.32849956 +1 0.1857 N( 31 CYS* 3) 13.43800000 +0 11.19200000 +0 8.26400000 +0 -0.4417 C( 32 CYS* 3) 13.60700000 +0 10.67500000 +0 9.60000000 +0 -0.0302 C( 33 CYS* 3) 12.21000000 +0 10.41300000 +0 10.16400000 +0 0.5611 O( 34 CYS* 3) 11.32400000 +0 11.24600000 +0 9.99600000 +0 -0.6550 C( 35 CYS 3) 14.30000000 +0 11.70300000 +0 10.52300000 +0 -0.3751 S( 36 CYS 3) 15.84600000 +0 12.37400000 +0 9.88000000 +0 -0.0149 H( 37 CYS* 3) 12.76642498 +1 11.99397621 +1 8.17709912 +1 0.3356 H( 38 CYS* 3) 14.23536325 +1 9.73014308 +1 9.58030185 +1 0.1986 H( 39 CYS 3) 13.63604654 +1 12.58342341 +1 10.69311010 +1 0.1952 H( 40 CYS 3) 14.46622825 +1 11.23584624 +1 11.52729641 +1 0.2073 N( 41 CYS* 4) 12.01500000 +0 9.27700000 +0 10.85000000 +0 -0.4243 C( 42 CYS* 4) 10.68100000 +0 8.94400000 +0 11.32600000 +0 -0.0606 C( 43 CYS* 4) 10.68300000 +0 8.74500000 +0 12.83800000 +0 0.5449 O( 44 CYS* 4) 11.65100000 +0 8.27200000 +0 13.41800000 +0 -0.6002 C( 45 CYS 4) 10.15500000 +0 7.68400000 +0 10.61700000 +0 -0.3431 S( 46 CYS 4) 9.83300000 +0 7.93400000 +0 8.84300000 +0 -0.0533 H( 47 CYS* 4) 12.76637066 +1 8.56338251 +1 11.03717853 +1 0.3489 H( 48 CYS* 4) 9.99439457 +1 9.81659525 +1 11.05657731 +1 0.1923 H( 49 CYS 4) 10.91076964 +1 6.85802583 +1 10.66895367 +1 0.2073 H( 50 CYS 4) 9.25295725 +1 7.28020243 +1 11.11784670 +1 0.1847 N( 51 PRO* 5) 9.54600000 +0 9.09300000 +0 13.47500000 +0 -0.3707 C( 52 PRO* 5) 9.50000000 +0 9.07900000 +0 14.93700000 +0 -0.0577 C( 53 PRO* 5) 9.37300000 +0 7.68800000 +0 15.54600000 +0 0.5810 O( 54 PRO* 5) 9.64000000 +0 7.54200000 +0 16.74799900 +0 -0.6609 C( 55 PRO 5) 8.26700000 +0 9.93900000 +0 15.26700000 +0 -0.2735 C( 56 PRO 5) 7.36400000 +0 9.74200000 +0 14.04400000 +0 -0.2801 C( 57 PRO 5) 8.36000000 +0 9.74800000 +0 12.89800000 +0 -0.1121 H( 58 PRO* 5) 10.44210877 +1 9.54162070 +1 15.37412910 +1 0.1970 H( 59 PRO 5) 7.77564399 +1 9.64329933 +1 16.21239848 +1 0.1740 H( 60 PRO 5) 8.55333737 +1 11.00291371 +1 15.39551385 +1 0.1743 H( 61 PRO 5) 6.78200522 +1 8.80509169 +1 14.10591758 +1 0.1503 H( 62 PRO 5) 6.61585009 +1 10.55495640 +1 13.94919686 +1 0.1743 H( 63 PRO 5) 7.98521348 +1 9.19850827 +1 12.00603203 +1 0.1497 H( 64 PRO 5) 8.58486901 +1 10.79685326 +1 12.57332366 +1 0.1643 N( 65 SER* 6) 8.92600000 +0 6.70500000 +0 14.75600000 +0 -0.4124 C( 66 SER* 6) 8.75500000 +0 5.34700000 +0 15.23100000 +0 -0.1273 C( 67 SER* 6) 8.83200000 +0 4.42900000 +0 14.00800000 +0 0.5847 O( 68 SER* 6) 8.75700000 +0 4.86700000 +0 12.86000000 +0 -0.6407 C( 69 SER 6) 7.40900000 +0 5.16100000 +0 15.93000000 +0 -0.0248 O( 70 SER 6) 6.37100000 +0 5.26500000 +0 14.95300000 +0 -0.5864 H( 71 SER* 6) 8.69726231 +1 6.85378801 +1 13.76019969 +1 0.3029 H( 72 SER* 6) 9.59894683 +1 5.09541102 +1 15.96117068 +1 0.2259 H( 73 SER 6) 7.29393260 +1 4.14147421 +1 16.35446423 +1 0.1729 H( 74 SER 6) 7.26090573 +1 5.89810022 +1 16.74357449 +1 0.1646 H( 75 SER 6) 6.03249405 +1 6.19133827 +1 14.90802602 +1 0.3427 N( 76 ILE* 7) 8.93600000 +0 3.12900000 +0 14.30200000 +0 -0.4513 C( 77 ILE* 7) 8.82900000 +0 2.03900000 +0 13.30000000 +0 -0.0730 C( 78 ILE* 7) 7.55900000 +0 2.14100000 +0 12.46000000 +0 0.5613 O( 79 ILE* 7) 7.57300000 +0 2.12400000 +0 11.20500000 +0 -0.6868 C( 80 ILE 7) 8.92800000 +0 0.64400000 +0 13.93200000 +0 -0.0696 C( 81 ILE 7) 10.30900000 +0 0.38500000 +0 14.57300000 +0 -0.2520 C( 82 ILE 7) 8.51000000 +0 -0.46400000 +0 12.90800000 +0 -0.4916 C( 83 ILE 7) 11.43000000 +0 0.29500000 +0 13.47300000 +0 -0.4587 H( 84 ILE* 7) 9.05311012 +1 2.80491250 +1 15.27748392 +1 0.3185 H( 85 ILE* 7) 9.69127100 +1 2.16241561 +1 12.56589126 +1 0.1942 H( 86 ILE 7) 8.17800543 +1 0.58473418 +1 14.77071846 +1 0.1483 H( 87 ILE 7) 10.56634932 +1 1.17463804 +1 15.29836743 +1 0.1392 H( 88 ILE 7) 10.28072056 +1 -0.56405413 +1 15.13928435 +1 0.1529 H( 89 ILE 7) 7.42480555 +1 -0.50803013 +1 12.78364045 +1 0.1584 H( 90 ILE 7) 8.83732895 +1 -1.44875040 +1 13.26499477 +1 0.1763 H( 91 ILE 7) 8.97128162 +1 -0.30835939 +1 11.92749177 +1 0.1658 H( 92 ILE 7) 12.41041612 +1 0.16527655 +1 13.94102278 +1 0.1534 H( 93 ILE 7) 11.46155124 +1 1.20200619 +1 12.86527711 +1 0.1417 H( 94 ILE 7) 11.25734843 +1 -0.55653385 +1 12.80890917 +1 0.1583 N( 95 VAL* 8) 6.38200000 +0 2.22200000 +0 13.07000000 +0 -0.4252 C( 96 VAL* 8) 5.09900000 +0 2.25900000 +0 12.38000000 +0 -0.0938 C( 97 VAL* 8) 5.20800000 +0 3.38600000 +0 11.37300000 +0 0.5850 O( 98 VAL* 8) 4.71200000 +0 3.30200000 +0 10.23800000 +0 -0.6559 C( 99 VAL 8) 3.94400000 +0 2.39400000 +0 13.37500000 +0 -0.0076 C( 100 VAL 8) 2.62900000 +0 2.98100000 +0 12.70100000 +0 -0.4906 C( 101 VAL 8) 3.63500000 +0 1.03600000 +0 13.95500000 +0 -0.5173 H( 102 VAL* 8) 6.32316175 +1 2.21746094 +1 14.10489973 +1 0.3062 H( 103 VAL* 8) 4.95603814 +1 1.30183449 +1 11.78011481 +1 0.2013 H( 104 VAL 8) 4.22524098 +1 3.10999785 +1 14.19035408 +1 0.1422 H( 105 VAL 8) 2.76706177 +1 4.02762748 +1 12.42228857 +1 0.1562 H( 106 VAL 8) 1.79514795 +1 2.92265505 +1 13.40662868 +1 0.1702 H( 107 VAL 8) 2.36340319 +1 2.41033728 +1 11.80739460 +1 0.1641 H( 108 VAL 8) 4.50310829 +1 0.56697481 +1 14.43748973 +1 0.1648 H( 109 VAL 8) 3.26847498 +1 0.32783790 +1 13.19788504 +1 0.1718 H( 110 VAL 8) 2.85102933 +1 1.09570487 +1 14.72537899 +1 0.1750 N( 111 ALA* 9) 5.66800000 +0 4.55600000 +0 11.84800000 +0 -0.4516 C( 112 ALA* 9) 5.63700000 +0 5.73200000 +0 10.99700000 +0 0.0030 C( 113 ALA* 9) 6.49600000 +0 5.51000000 +0 9.74200000 +0 0.5554 O( 114 ALA* 9) 6.08700000 +0 5.88700000 +0 8.64000000 +0 -0.6446 C( 115 ALA 9) 6.08800000 +0 6.96800000 +0 11.77200000 +0 -0.5074 H( 116 ALA* 9) 6.08164894 +1 4.66982616 +1 12.79119869 +1 0.3181 H( 117 ALA* 9) 4.57747621 +1 5.89632038 +1 10.62461966 +1 0.1779 H( 118 ALA 9) 5.42642820 +1 7.16198138 +1 12.63116515 +1 0.1877 H( 119 ALA 9) 6.02585463 +1 7.86980185 +1 11.13964139 +1 0.1932 H( 120 ALA 9) 7.11612158 +1 6.87409626 +1 12.14308178 +1 0.1638 N( 121 ARG* 10) 7.68500000 +0 4.89800000 +0 9.90500000 +0 -0.4455 C( 122 ARG* 10) 8.50500000 +0 4.57300000 +0 8.73700000 +0 -0.0397 C( 123 ARG* 10) 7.81100000 +0 3.57600000 +0 7.81100000 +0 0.5502 O( 124 ARG* 10) 7.84000000 +0 3.74200000 +0 6.58000000 +0 -0.6612 C( 125 ARG 10) 9.85700000 +0 4.01400000 +0 9.19900000 +0 -0.2932 C( 126 ARG 10) 10.76700000 +0 3.57000000 +0 8.04700000 +0 -0.2714 C( 127 ARG 10) 11.27200000 +0 4.69300000 +0 7.13900000 +0 -0.1148 N( 128 ARG 10) 12.13700000 +0 5.62000000 +0 7.82400000 +0 -0.4442 C( 129 ARG 10) 12.68300000 +0 6.71900000 +0 7.29500000 +0 0.5475 N( 130 ARG 10) 12.43600000 +0 7.05300000 +0 6.05300000 +0 -0.4909 N( 131 ARG 10) 13.44300000 +0 7.50300000 +0 8.09000000 +0 -0.5569 H( 132 ARG* 10) 8.02150776 +1 4.56118528 +1 10.82842638 +1 0.3260 H( 133 ARG* 10) 8.66943995 +1 5.51623235 +1 8.12566349 +1 0.1961 H( 134 ARG 10) 10.39021722 +1 4.76634724 +1 9.82493121 +1 0.1770 H( 135 ARG 10) 9.69640074 +1 3.14388709 +1 9.87752521 +1 0.1670 H( 136 ARG 10) 11.63276910 +1 3.01828909 +1 8.48224919 +1 0.1703 H( 137 ARG 10) 10.24786851 +1 2.82004350 +1 7.40974575 +1 0.1638 H( 138 ARG 10) 11.81319641 +1 4.22602257 +1 6.27133898 +1 0.1576 H( 139 ARG 10) 10.38509440 +1 5.21985836 +1 6.69358813 +1 0.1506 H( 140 ARG 10) 12.32450328 +1 5.39145699 +1 8.85592428 +1 0.3510 H( 141 ARG 10) 11.91919277 +1 6.46202864 +1 5.40309105 +1 0.3049 H( 142 ARG 10) 12.88047991 +1 7.86754816 +1 5.59471434 +1 0.3247 H( 143 ARG 10) 14.13963402 +1 8.14474364 +1 7.68489160 +1 0.3184 H( 144 ARG 10) 13.64539337 +1 7.21618695 +1 9.07461744 +1 0.3306 N( 145 SER* 11) 7.21100000 +0 2.52200000 +0 8.36900000 +0 -0.4230 C( 146 SER* 11) 6.53800000 +0 1.56200000 +0 7.51000000 +0 -0.1199 C( 147 SER* 11) 5.41500000 +0 2.24300000 +0 6.71100000 +0 0.5640 O( 148 SER* 11) 5.22700000 +0 1.99500000 +0 5.51700000 +0 -0.6378 C( 149 SER 11) 5.96700000 +0 0.41600000 +0 8.33500000 +0 -0.0205 O( 150 SER 11) 7.04300000 +0 -0.26700000 +0 8.96200000 +0 -0.5763 H( 151 SER* 11) 7.12937236 +1 2.39758519 +1 9.39741557 +1 0.3294 H( 152 SER* 11) 7.27779465 +1 1.14961912 +1 6.75175208 +1 0.2109 H( 153 SER 11) 5.23083719 +1 0.75178467 +1 9.09488796 +1 0.1519 H( 154 SER 11) 5.49266306 +1 -0.35736707 +1 7.69057070 +1 0.1837 H( 155 SER 11) 7.40766546 +1 0.26244948 +1 9.71963975 +1 0.3404 N( 156 ASN* 12) 4.66100000 +0 3.11600000 +0 7.38200000 +0 -0.4554 C( 157 ASN* 12) 3.59500000 +0 3.89800000 +0 6.75600000 +0 0.0092 C( 158 ASN* 12) 4.15400000 +0 4.79300000 +0 5.64700000 +0 0.5460 O( 159 ASN* 12) 3.54900000 +0 4.95800000 +0 4.58100000 +0 -0.6508 C( 160 ASN 12) 2.83100000 +0 4.76400000 +0 7.75600000 +0 -0.4601 C( 161 ASN 12) 1.90100000 +0 3.95600000 +0 8.67000000 +0 0.6392 O( 162 ASN 12) 1.51300000 +0 2.85400000 +0 8.30200000 +0 -0.6843 N( 163 ASN 12) 1.53400000 +0 4.53600000 +0 9.78900000 +0 -0.5003 H( 164 ASN* 12) 4.78136738 +1 3.27870812 +1 8.40728356 +1 0.3333 H( 165 ASN* 12) 2.85949975 +1 3.18005958 +1 6.26153735 +1 0.2018 H( 166 ASN 12) 3.55290378 +1 5.37223585 +1 8.35407703 +1 0.2016 H( 167 ASN 12) 2.20607877 +1 5.50265408 +1 7.20234114 +1 0.1960 H( 168 ASN 12) 0.88143925 +1 4.09097541 +1 10.43975040 +1 0.3054 H( 169 ASN 12) 1.83441483 +1 5.46058261 +1 10.08648079 +1 0.2971 N( 170 PHE* 13) 5.28800000 +0 5.43400000 +0 5.95000000 +0 -0.4460 C( 171 PHE* 13) 5.94000000 +0 6.32200000 +0 4.99400000 +0 -0.0268 C( 172 PHE* 13) 6.31200000 +0 5.54800000 +0 3.71900000 +0 0.5606 O( 173 PHE* 13) 6.09200000 +0 6.01800000 +0 2.61100000 +0 -0.6433 C( 174 PHE 13) 7.17600000 +0 6.94600000 +0 5.67200000 +0 -0.3533 C( 175 PHE 13) 7.94100000 +0 7.88800000 +0 4.75500000 +0 0.0851 C( 176 PHE 13) 8.98400000 +0 7.30900000 +0 3.94900000 +0 -0.1962 C( 177 PHE 13) 7.61000000 +0 9.26800000 +0 4.69000000 +0 -0.2186 C( 178 PHE 13) 9.67400000 +0 8.20100000 +0 3.09900000 +0 -0.1163 C( 179 PHE 13) 8.31000000 +0 10.11700000 +0 3.81600000 +0 -0.1306 C( 180 PHE 13) 9.37500000 +0 9.57600000 +0 3.04400000 +0 -0.1910 H( 181 PHE* 13) 5.78602109 +1 5.29752512 +1 6.86197866 +1 0.3389 H( 182 PHE* 13) 5.23040263 +1 7.14263129 +1 4.67921109 +1 0.1690 H( 183 PHE 13) 6.85585855 +1 7.48618537 +1 6.59629907 +1 0.1991 H( 184 PHE 13) 7.85586931 +1 6.14088833 +1 6.03883548 +1 0.1843 H( 185 PHE 13) 9.21271669 +1 6.24903441 +1 3.97836527 +1 0.1779 H( 186 PHE 13) 6.81343957 +1 9.65497569 +1 5.31984135 +1 0.1563 H( 187 PHE 13) 10.48147063 +1 7.81276529 +1 2.47485100 +1 0.1554 H( 188 PHE 13) 8.06875139 +1 11.17446442 +1 3.75023725 +1 0.1512 H( 189 PHE 13) 9.95168586 +1 10.22765202 +1 2.39234392 +1 0.1483 N( 190 ASN* 14) 6.89200000 +0 4.35600000 +0 3.90600000 +0 -0.4414 C( 191 ASN* 14) 7.32300000 +0 3.60000000 +0 2.74600000 +0 -0.0052 C( 192 ASN* 14) 6.13700000 +0 3.15000000 +0 1.88700000 +0 0.5421 O( 193 ASN* 14) 6.24800000 +0 3.11700000 +0 0.66300000 +0 -0.6361 C( 194 ASN 14) 8.18800000 +0 2.41700000 +0 3.16700000 +0 -0.4630 C( 195 ASN 14) 9.56300000 +0 2.85800000 +0 3.65400000 +0 0.6294 O( 196 ASN 14) 10.05100000 +0 3.92500000 +0 3.24600000 +0 -0.6864 N( 197 ASN 14) 10.18000000 +0 2.02500000 +0 4.47500000 +0 -0.5076 H( 198 ASN* 14) 7.10545188 +1 3.96159464 +1 4.84556519 +1 0.3365 H( 199 ASN* 14) 7.95138101 +1 4.27914545 +1 2.07439274 +1 0.1996 H( 200 ASN 14) 7.65737586 +1 1.79187871 +1 3.92359068 +1 0.2052 H( 201 ASN 14) 8.33365076 +1 1.72284986 +1 2.30096365 +1 0.2216 H( 202 ASN 14) 11.12428371 +1 2.20313649 +1 4.81544049 +1 0.2956 H( 203 ASN 14) 9.78443836 +1 1.14284067 +1 4.79662105 +1 0.3076 N( 204 VAL* 15) 4.99200000 +0 2.81700000 +0 2.50300000 +0 -0.4355 C( 205 VAL* 15) 3.80900000 +0 2.51500000 +0 1.69500000 +0 -0.0942 C( 206 VAL* 15) 3.30900000 +0 3.77200000 +0 0.97000000 +0 0.5725 O( 207 VAL* 15) 2.96700000 +0 3.73300000 +0 -0.20700000 +0 -0.6405 C( 208 VAL 15) 2.71800000 +0 1.85300000 +0 2.54600000 +0 0.0027 C( 209 VAL 15) 1.39000000 +0 1.79800000 +0 1.79500000 +0 -0.5137 C( 210 VAL 15) 3.17100000 +0 0.45800000 +0 2.96600000 +0 -0.5076 H( 211 VAL* 15) 4.89679517 +1 2.75660414 +1 3.53436352 +1 0.3240 H( 212 VAL* 15) 4.10936020 +1 1.79844321 +1 0.86018249 +1 0.1981 H( 213 VAL 15) 2.56268508 +1 2.47110299 +1 3.47432417 +1 0.1363 H( 214 VAL 15) 0.96602350 +1 2.79443244 +1 1.62236031 +1 0.1613 H( 215 VAL 15) 0.63986663 +1 1.23027863 +1 2.36217502 +1 0.1713 H( 216 VAL 15) 1.48585667 +1 1.30821579 +1 0.81745615 +1 0.1675 H( 217 VAL 15) 4.06991211 +1 0.49013083 +1 3.59691981 +1 0.1657 H( 218 VAL 15) 3.39174819 +1 -0.18539798 +1 2.10559665 +1 0.1630 H( 219 VAL 15) 2.39380605 +1 -0.05188113 +1 3.55117383 +1 0.1664 N( 220 CYS* 16) 3.26500000 +0 4.91000000 +0 1.69700000 +0 -0.4697 C( 221 CYS* 16) 2.85300000 +0 6.16800000 +0 1.08500000 +0 -0.0225 C( 222 CYS* 16) 3.68000000 +0 6.49700000 +0 -0.17100000 +0 0.5701 O( 223 CYS* 16) 3.15900000 +0 7.03700000 +0 -1.14600000 +0 -0.6432 C( 224 CYS 16) 2.98100000 +0 7.25700000 +0 2.15500000 +0 -0.3518 S( 225 CYS 16) 2.57100000 +0 8.93100000 +0 1.59300000 +0 -0.0554 H( 226 CYS* 16) 3.57113635 +1 4.94034640 +1 2.69227387 +1 0.3328 H( 227 CYS* 16) 1.77545201 +1 6.08732821 +1 0.73656041 +1 0.1956 H( 228 CYS 16) 2.28372910 +1 7.03362241 +1 2.99944568 +1 0.1973 H( 229 CYS 16) 4.00674752 +1 7.23640752 +1 2.60089817 +1 0.2038 N( 230 ARG* 17) 4.98000000 +0 6.16600000 +0 -0.13500000 +0 -0.4392 C( 231 ARG* 17) 5.85000000 +0 6.47400000 +0 -1.24400000 +0 -0.0414 C( 232 ARG* 17) 5.64100000 +0 5.55400000 +0 -2.45500000 +0 0.5504 O( 233 ARG* 17) 6.03300000 +0 5.93200000 +0 -3.56300000 +0 -0.6809 C( 234 ARG 17) 7.31700000 +0 6.41300000 +0 -0.80200000 +0 -0.2869 C( 235 ARG 17) 7.69200000 +0 7.57100000 +0 0.12400000 +0 -0.2866 C( 236 ARG 17) 7.90300000 +0 8.89300000 +0 -0.61500000 +0 -0.1087 N( 237 ARG 17) 9.15600000 +0 8.83300000 +0 -1.36400000 +0 -0.4174 C( 238 ARG 17) 9.47200000 +0 9.60000000 +0 -2.39600000 +0 0.5268 N( 239 ARG 17) 8.58500000 +0 10.41600000 +0 -2.96600000 +0 -0.5287 N( 240 ARG 17) 10.71300000 +0 9.56100000 +0 -2.88900000 +0 -0.4944 H( 241 ARG* 17) 5.43374380 +1 5.78161855 +1 0.72304464 +1 0.3320 H( 242 ARG* 17) 5.62089009 +1 7.52210892 +1 -1.62971422 +1 0.1887 H( 243 ARG 17) 7.52461358 +1 5.44489353 +1 -0.29104096 +1 0.1700 H( 244 ARG 17) 7.97627108 +1 6.40608194 +1 -1.69859669 +1 0.1752 H( 245 ARG 17) 6.91513503 +1 7.70569901 +1 0.91326545 +1 0.1818 H( 246 ARG 17) 8.60203794 +1 7.29518557 +1 0.70367682 +1 0.1636 H( 247 ARG 17) 7.02850786 +1 9.10559545 +1 -1.28914327 +1 0.1749 H( 248 ARG 17) 7.93471306 +1 9.73750724 +1 0.11705916 +1 0.1368 H( 249 ARG 17) 9.87128305 +1 8.19094115 +1 -0.96394292 +1 0.3304 H( 250 ARG 17) 7.57765108 +1 10.40615301 +1 -2.72434951 +1 0.3313 H( 251 ARG 17) 8.80202018 +1 10.91304420 +1 -3.83754232 +1 0.3256 H( 252 ARG 17) 11.42607905 +1 8.91564339 +1 -2.53686173 +1 0.3241 H( 253 ARG 17) 10.95840329 +1 10.00711678 +1 -3.77865294 +1 0.3270 N( 254 LEU* 18) 5.05300000 +0 4.36000000 +0 -2.27100000 +0 -0.4143 C( 255 LEU* 18) 4.95400000 +0 3.41800000 +0 -3.38700000 +0 -0.0372 C( 256 LEU* 18) 4.32100000 +0 4.01300000 +0 -4.63800000 +0 0.5543 O( 257 LEU* 18) 4.84900000 +0 3.78000000 +0 -5.74400000 +0 -0.7007 C( 258 LEU 18) 4.20300000 +0 2.14900000 +0 -2.98000000 +0 -0.3537 C( 259 LEU 18) 4.94200000 +0 1.21200000 +0 -2.02000000 +0 0.0411 C( 260 LEU 18) 3.98700000 +0 0.09800000 +0 -1.58600000 +0 -0.5152 C( 261 LEU 18) 6.19700000 +0 0.62500000 +0 -2.64100000 +0 -0.5147 H( 262 LEU* 18) 4.71505758 +1 4.01916141 +1 -1.34799967 +1 0.3326 H( 263 LEU* 18) 6.01354464 +1 3.12503831 +1 -3.69319262 +1 0.1910 H( 264 LEU 18) 3.22640305 +1 2.42692781 +1 -2.51683086 +1 0.1711 H( 265 LEU 18) 3.93254286 +1 1.58194451 +1 -3.89961054 +1 0.1726 H( 266 LEU 18) 5.24207224 +1 1.79744715 +1 -1.10560921 +1 0.1297 H( 267 LEU 18) 3.08879973 +1 0.49711818 +1 -1.10031538 +1 0.1546 H( 268 LEU 18) 4.46789866 +1 -0.58048556 +1 -0.87104683 +1 0.1586 H( 269 LEU 18) 3.65537628 +1 -0.51248498 +1 -2.43425904 +1 0.1599 H( 270 LEU 18) 6.90554563 +1 1.40526347 +1 -2.94688593 +1 0.1537 H( 271 LEU 18) 5.97587042 +1 0.02287275 +1 -3.53094780 +1 0.1585 H( 272 LEU 18) 6.72517486 +1 -0.02845448 +1 -1.93526972 +1 0.1591 N( 273 PRO* 19) 3.20900000 +0 4.75400000 +0 -4.57100000 +0 -0.3347 C( 274 PRO* 19) 2.66000000 +0 5.33700000 +0 -5.80400000 +0 -0.0568 C( 275 PRO* 19) 3.43400000 +0 6.54800000 +0 -6.31700000 +0 0.5726 O( 276 PRO* 19) 3.08600000 +0 7.06200000 +0 -7.37900000 +0 -0.6881 C( 277 PRO 19) 1.22600000 +0 5.73600000 +0 -5.41300000 +0 -0.2760 C( 278 PRO 19) 1.28300000 +0 5.91200000 +0 -3.89000000 +0 -0.2887 C( 279 PRO 19) 2.24900000 +0 4.85900000 +0 -3.44600000 +0 -0.0929 H( 280 PRO* 19) 2.66089739 +1 4.57378606 +1 -6.63817256 +1 0.1939 H( 281 PRO 19) 0.88220488 +1 6.65014424 +1 -5.93109317 +1 0.1676 H( 282 PRO 19) 0.50880013 +1 4.94172474 +1 -5.69953477 +1 0.1692 H( 283 PRO 19) 1.61669633 +1 6.93393504 +1 -3.61244196 +1 0.1562 H( 284 PRO 19) 0.28239011 +1 5.79475006 +1 -3.42794324 +1 0.1679 H( 285 PRO 19) 2.76137640 +1 5.14024905 +1 -2.49219877 +1 0.1750 H( 286 PRO 19) 1.76033581 +1 3.87117959 +1 -3.26908717 +1 0.1546 N( 287 GLY* 20) 4.42000000 +0 7.02700000 +0 -5.55900000 +0 -0.4135 C( 288 GLY* 20) 5.22300000 +0 8.16700000 +0 -5.96000000 +0 -0.2727 C( 289 GLY* 20) 4.90200000 +0 9.46600000 +0 -5.24800000 +0 0.5915 O( 290 GLY* 20) 5.44300000 +0 10.50500000 +0 -5.62000000 +0 -0.6672 H( 291 GLY* 20) 4.77875317 +1 6.53233813 +1 -4.71226244 +1 0.3287 H( 292 GLY* 20) 6.31497826 +1 7.94553178 +1 -5.79810837 +1 0.2102 H( 293 GLY* 20) 5.14026050 +1 8.35435042 +1 -7.06924821 +1 0.2161 N( 294 THR* 21) 4.05600000 +0 9.40400000 +0 -4.21600000 +0 -0.4048 C( 295 THR* 21) 3.66400000 +0 10.57600000 +0 -3.46100000 +0 -0.1312 C( 296 THR* 21) 4.91500000 +0 11.34700000 +0 -3.00100000 +0 0.5770 O( 297 THR* 21) 5.84400000 +0 10.72900000 +0 -2.47800000 +0 -0.6684 C( 298 THR 21) 2.93200000 +0 10.11300000 +0 -2.17800000 +0 0.2242 O( 299 THR 21) 1.96400000 +0 9.12400000 +0 -2.55200000 +0 -0.6293 C( 300 THR 21) 2.28000000 +0 11.27400000 +0 -1.45900000 +0 -0.5636 H( 301 THR* 21) 3.59759739 +1 8.52674838 +1 -3.91463608 +1 0.3125 H( 302 THR* 21) 2.97898461 +1 11.21475105 +1 -4.09137378 +1 0.1937 H( 303 THR 21) 3.67623679 +1 9.59758216 +1 -1.51149480 +1 0.1421 H( 304 THR 21) 2.02310508 +1 8.34663079 +1 -1.91773317 +1 0.3671 H( 305 THR 21) 1.61849988 +1 11.86091668 +1 -2.11006267 +1 0.1786 H( 306 THR 21) 3.03222693 +1 11.95457893 +1 -1.03048648 +1 0.1855 H( 307 THR 21) 1.65295733 +1 10.92184028 +1 -0.62748083 +1 0.1848 N( 308 PRO* 22) 4.91500000 +0 12.68300000 +0 -3.10200000 +0 -0.3094 C( 309 PRO* 22) 6.04200000 +0 13.42900000 +0 -2.60100000 +0 -0.0764 C( 310 PRO* 22) 6.38700000 +0 13.12200000 +0 -1.16000000 +0 0.5665 O( 311 PRO* 22) 5.48000000 +0 13.00600000 +0 -0.34500000 +0 -0.6553 C( 312 PRO 22) 5.65500000 +0 14.89600000 +0 -2.74400000 +0 -0.2804 C( 313 PRO 22) 4.66100000 +0 14.85400000 +0 -4.05800000 +0 -0.2668 C( 314 PRO 22) 3.95700000 +0 13.50500000 +0 -3.91000000 +0 -0.0898 H( 315 PRO* 22) 6.94082817 +1 13.21864103 +1 -3.27012578 +1 0.1860 H( 316 PRO 22) 5.09278581 +1 15.29206033 +1 -1.88868249 +1 0.1490 H( 317 PRO 22) 6.50721181 +1 15.56016983 +1 -2.94469602 +1 0.1733 H( 318 PRO 22) 3.97466414 +1 15.71026446 +1 -4.03396804 +1 0.1641 H( 319 PRO 22) 5.26808296 +1 14.92525819 +1 -4.97141775 +1 0.1631 H( 320 PRO 22) 2.99063072 +1 13.59477177 +1 -3.36661590 +1 0.1518 H( 321 PRO 22) 3.75948324 +1 13.02309629 +1 -4.89328862 +1 0.1657 N( 322 GLU* 23) 7.65100000 +0 13.19000000 +0 -0.86000000 +0 -0.4244 C( 323 GLU* 23) 8.10800000 +0 13.00200000 +0 0.51300000 +0 -0.0697 C( 324 GLU* 23) 7.39400000 +0 13.96800000 +0 1.45900000 +0 0.5556 O( 325 GLU* 23) 7.06400000 +0 13.58500000 +0 2.58900000 +0 -0.6482 C( 326 GLU 23) 9.62000000 +0 13.16800000 +0 0.68100000 +0 -0.2536 C( 327 GLU 23) 10.45900000 +0 12.14800000 +0 -0.04800000 +0 -0.4667 C( 328 GLU 23) 11.94200000 +0 12.20800000 +0 0.24200000 +0 0.7787 O( 329 GLU 23) 12.41800000 +0 13.33000000 +0 0.54100000 +0 -0.8300 O( 330 GLU 23) 12.62900000 +0 11.21100000 +0 0.12800000 +0 -0.8137 H( 331 GLU* 23) 8.39999678 +1 13.31158034 +1 -1.56853461 +1 0.3289 H( 332 GLU* 23) 7.81984637 +1 11.95789682 +1 0.85495212 +1 0.1755 H( 333 GLU 23) 9.94491340 +1 14.18959969 +1 0.36722523 +1 0.1759 H( 334 GLU 23) 9.86594709 +1 13.13237215 +1 1.76933227 +1 0.1681 H( 335 GLU 23) 10.10088999 +1 11.11864157 +1 0.16773279 +1 0.1617 H( 336 GLU 23) 10.34259947 +1 12.25666320 +1 -1.15043742 +1 0.1767 N( 337 ALA* 24) 7.18800000 +0 15.22700000 +0 1.04100000 +0 -0.4444 C( 338 ALA* 24) 6.61900000 +0 16.19500000 +0 1.97000000 +0 -0.0169 C( 339 ALA* 24) 5.19200000 +0 15.81900000 +0 2.38700000 +0 0.5608 O( 340 ALA* 24) 4.79500000 +0 16.03700100 +0 3.53200000 +0 -0.6500 C( 341 ALA 24) 6.66300000 +0 17.59700000 +0 1.36300000 +0 -0.5134 H( 342 ALA* 24) 7.53182427 +1 15.58344876 +1 0.13611932 +1 0.3252 H( 343 ALA* 24) 7.22730661 +1 16.19578568 +1 2.93282797 +1 0.1896 H( 344 ALA 24) 7.69386624 +1 17.91269574 +1 1.13861403 +1 0.1920 H( 345 ALA 24) 6.25752852 +1 18.34612413 +1 2.06241115 +1 0.1963 H( 346 ALA 24) 6.08436377 +1 17.68585399 +1 0.43327161 +1 0.1836 N( 347 LEU* 25) 4.39800000 +0 15.28900000 +0 1.44100000 +0 -0.4383 C( 348 LEU* 25) 3.04800000 +0 14.82200000 +0 1.78100000 +0 -0.0439 C( 349 LEU* 25) 3.11300000 +0 13.56800000 +0 2.64000000 +0 0.5508 O( 350 LEU* 25) 2.33200000 +0 13.39600000 +0 3.58000000 +0 -0.6424 C( 351 LEU 25) 2.20900000 +0 14.62100000 +0 0.51200000 +0 -0.3447 C( 352 LEU 25) 1.71700000 +0 15.92900000 +0 -0.10800000 +0 0.0376 C( 353 LEU 25) 1.20700000 +0 15.62500000 +0 -1.51400000 +0 -0.5163 C( 354 LEU 25) 0.59500000 +0 16.58300000 +0 0.79400000 +0 -0.5081 H( 355 LEU* 25) 4.73818007 +1 15.03689080 +1 0.50049459 +1 0.3071 H( 356 LEU* 25) 2.54163710 +1 15.61693872 +1 2.42117302 +1 0.1914 H( 357 LEU 25) 2.78888640 +1 14.03348420 +1 -0.23523015 +1 0.1633 H( 358 LEU 25) 1.33290272 +1 13.97657500 +1 0.75329877 +1 0.1785 H( 359 LEU 25) 2.55731708 +1 16.66144448 +1 -0.17274193 +1 0.1213 H( 360 LEU 25) 0.80363274 +1 16.52725472 +1 -1.99420225 +1 0.1676 H( 361 LEU 25) 0.39663000 +1 14.88514696 +1 -1.50939746 +1 0.1650 H( 362 LEU 25) 2.00125018 +1 15.24551086 +1 -2.16607155 +1 0.1499 H( 363 LEU 25) 0.26701015 +1 17.53129374 +1 0.36021557 +1 0.1609 H( 364 LEU 25) 0.97068063 +1 16.77886302 +1 1.80033510 +1 0.1496 H( 365 LEU 25) -0.27674262 +1 15.92832668 +1 0.86999953 +1 0.1612 N( 366 CYS* 26) 4.02800000 +0 12.63400000 +0 2.29400000 +0 -0.4486 C( 367 CYS* 26) 4.13700000 +0 11.46100000 +0 3.15400000 +0 -0.0354 C( 368 CYS* 26) 4.60700000 +0 11.82300000 +0 4.56400000 +0 0.5457 O( 369 CYS* 26) 4.23100000 +0 11.13700000 +0 5.52700000 +0 -0.6750 C( 370 CYS 26) 5.03800000 +0 10.39500000 +0 2.54100000 +0 -0.3390 S( 371 CYS 26) 4.36300000 +0 9.69700000 +0 1.00400000 +0 -0.0199 H( 372 CYS* 26) 4.64058871 +1 12.69281490 +1 1.45706287 +1 0.3367 H( 373 CYS* 26) 3.08911496 +1 11.02577592 +1 3.30879408 +1 0.2004 H( 374 CYS 26) 6.04012775 +1 10.80765793 +1 2.27694869 +1 0.1934 H( 375 CYS 26) 5.23907724 +1 9.58191545 +1 3.27323233 +1 0.1929 N( 376 ALA* 27) 5.39900000 +0 12.88900000 +0 4.69700000 +0 -0.4323 C( 377 ALA* 27) 5.84800000 +0 13.35500000 +0 6.01100000 +0 0.0045 C( 378 ALA* 27) 4.66200000 +0 13.84600000 +0 6.84900000 +0 0.5572 O( 379 ALA* 27) 4.48100000 +0 13.36900000 +0 7.97300000 +0 -0.6428 C( 380 ALA 27) 6.89600000 +0 14.45300000 +0 5.81700000 +0 -0.5108 H( 381 ALA* 27) 5.76112247 +1 13.42833237 +1 3.87796171 +1 0.3378 H( 382 ALA* 27) 6.30764556 +1 12.49763793 +1 6.59018672 +1 0.1743 H( 383 ALA 27) 7.73789413 +1 14.10446451 +1 5.20279846 +1 0.1783 H( 384 ALA 27) 7.30457212 +1 14.76428700 +1 6.79518465 +1 0.1968 H( 385 ALA 27) 6.48957558 +1 15.35149283 +1 5.32802450 +1 0.1840 N( 386 THR* 28) 3.85500000 +0 14.76600000 +0 6.31700000 +0 -0.4203 C( 387 THR* 28) 2.71100000 +0 15.20700000 +0 7.15400000 +0 -0.1578 C( 388 THR* 28) 1.70900000 +0 14.07800000 +0 7.37200000 +0 0.5861 O( 389 THR* 28) 1.00500000 +0 14.07800000 +0 8.39400000 +0 -0.6835 C( 390 THR 28) 2.02400000 +0 16.44000100 +0 6.55100000 +0 0.2283 O( 391 THR 28) 1.70100000 +0 16.14100100 +0 5.20100000 +0 -0.6027 C( 392 THR 28) 2.89500000 +0 17.67900100 +0 6.66200000 +0 -0.5792 H( 393 THR* 28) 3.97850479 +1 15.18612695 +1 5.38434358 +1 0.3187 H( 394 THR* 28) 3.10493881 +1 15.47825436 +1 8.18807904 +1 0.2174 H( 395 THR 28) 1.01939992 +1 16.59555105 +1 7.02523239 +1 0.1656 H( 396 THR 28) 2.45518956 +1 16.30774963 +1 4.58538079 +1 0.3404 H( 397 THR 28) 2.42370416 +1 18.54065610 +1 6.16459682 +1 0.1921 H( 398 THR 28) 3.88844487 +1 17.55722955 +1 6.21154496 +1 0.1816 H( 399 THR 28) 3.05580397 +1 17.97463591 +1 7.70957699 +1 0.1940 N( 400 TYR* 29) 1.61500000 +0 13.12100000 +0 6.44700000 +0 -0.4436 C( 401 TYR* 29) 0.68300000 +0 12.00600000 +0 6.63800000 +0 -0.0242 C( 402 TYR* 29) 1.09800000 +0 11.09900000 +0 7.79500000 +0 0.5873 O( 403 TYR* 29) 0.23500000 +0 10.55300000 +0 8.48500000 +0 -0.6645 C( 404 TYR 29) 0.61000000 +0 11.30200000 +0 5.32400000 +0 -0.3287 C( 405 TYR 29) 0.08000000 +0 9.85900000 +0 5.25700000 +0 -0.0524 C( 406 TYR 29) -1.27000000 +0 9.61900000 +0 5.52500000 +0 -0.0526 C( 407 TYR 29) 0.93900000 +0 8.78700000 +0 4.96600000 +0 -0.0670 C( 408 TYR 29) -1.75900000 +0 8.28700000 +0 5.48100000 +0 -0.3135 C( 409 TYR 29) 0.45000000 +0 7.47300000 +0 4.94400000 +0 -0.3651 C( 410 TYR 29) -0.90000000 +0 7.23300000 +0 5.21200000 +0 0.3335 O( 411 TYR 29) -1.39000000 +0 5.95600000 +0 5.21200000 +0 -0.5145 H( 412 TYR* 29) 2.08781549 +1 13.19154274 +1 5.52001011 +1 0.3321 H( 413 TYR* 29) -0.34202867 +1 12.41160726 +1 6.92727638 +1 0.1974 H( 414 TYR 29) -0.02250561 +1 11.90601198 +1 4.62226155 +1 0.1896 H( 415 TYR 29) 1.61729950 +1 11.30119072 +1 4.82636039 +1 0.1738 H( 416 TYR 29) -1.95599094 +1 10.43184065 +1 5.76091341 +1 0.1670 H( 417 TYR 29) 1.99671418 +1 8.97336648 +1 4.77011415 +1 0.1500 H( 418 TYR 29) -2.81566747 +1 8.09867646 +1 5.67899639 +1 0.1899 H( 419 TYR 29) 1.12704374 +1 6.64786844 +1 4.72334218 +1 0.1732 H( 420 TYR 29) -0.71207837 +1 5.28746816 +1 4.91114429 +1 0.3606 N( 421 THR* 30) 2.41200000 +0 10.89600000 +0 7.97600000 +0 -0.4249 C( 422 THR* 30) 2.92600000 +0 9.88500000 +0 8.89000000 +0 -0.1688 C( 423 THR* 30) 3.53100000 +0 10.41600000 +0 10.18500000 +0 0.5672 O( 424 THR* 30) 3.70400000 +0 9.60900000 +0 11.10800000 +0 -0.6564 C( 425 THR 30) 4.03100000 +0 9.05400000 +0 8.19700000 +0 0.2359 O( 426 THR 30) 5.12300000 +0 9.91000000 +0 7.84300000 +0 -0.6182 C( 427 THR 30) 3.49900000 +0 8.28400000 +0 7.00800000 +0 -0.5749 H( 428 THR* 30) 3.12239689 +1 11.33320943 +1 7.35350507 +1 0.3170 H( 429 THR* 30) 2.07941404 +1 9.18820473 +1 9.19457816 +1 0.2126 H( 430 THR 30) 4.51093780 +1 8.36777708 +1 8.94698313 +1 0.1572 H( 431 THR 30) 4.95092544 +1 10.40095210 +1 6.98827187 +1 0.3505 H( 432 THR 30) 4.21518692 +1 7.51438766 +1 6.69954571 +1 0.1804 H( 433 THR 30) 3.33770508 +1 8.94558901 +1 6.13821858 +1 0.1865 H( 434 THR 30) 2.54084526 +1 7.79380467 +1 7.21846729 +1 0.1784 N( 435 GLY* 31) 3.93100000 +0 11.68700000 +0 10.20300000 +0 -0.3962 C( 436 GLY* 31) 4.73200000 +0 12.20900000 +0 11.29000000 +0 -0.2656 C( 437 GLY* 31) 6.22900000 +0 12.14800000 +0 11.03900000 +0 0.5897 O( 438 GLY* 31) 6.99500000 +0 12.65800000 +0 11.86400000 +0 -0.6566 H( 439 GLY* 31) 3.78687558 +1 12.33846815 +1 9.40614203 +1 0.3281 H( 440 GLY* 31) 4.45564506 +1 13.27878146 +1 11.49823082 +1 0.2115 H( 441 GLY* 31) 4.51638478 +1 11.66860676 +1 12.25467177 +1 0.2139 N( 442 CYS* 32) 6.67000000 +0 11.51100000 +0 9.95200000 +0 -0.4213 C( 443 CYS* 32) 8.06900000 +0 11.59500000 +0 9.56800000 +0 -0.0361 C( 444 CYS* 32) 8.38400000 +0 13.04500000 +0 9.13000000 +0 0.5561 O( 445 CYS* 32) 7.48800000 +0 13.85400000 +0 8.91800000 +0 -0.6198 C( 446 CYS 32) 8.38200000 +0 10.62100000 +0 8.43500000 +0 -0.3370 S( 447 CYS 32) 8.01200000 +0 8.86900000 +0 8.82100000 +0 -0.0258 H( 448 CYS* 32) 6.02464909 +1 11.16771946 +1 9.20875957 +1 0.3208 H( 449 CYS* 32) 8.71904695 +1 11.36060057 +1 10.46975104 +1 0.1812 H( 450 CYS 32) 7.78112662 +1 10.85363145 +1 7.52717690 +1 0.1847 H( 451 CYS 32) 9.44840988 +1 10.72064689 +1 8.13088456 +1 0.1985 N( 452 ILE* 33) 9.68800000 +0 13.31100000 +0 8.98800000 +0 -0.4301 C( 453 ILE* 33) 10.17600000 +0 14.64500000 +0 8.66600000 +0 -0.1126 C( 454 ILE* 33) 11.24200000 +0 14.53100000 +0 7.57800000 +0 0.5660 O( 455 ILE* 33) 11.86800000 +0 13.48500000 +0 7.38200000 +0 -0.6595 C( 456 ILE 33) 10.74800000 +0 15.35500000 +0 9.91700000 +0 -0.0407 C( 457 ILE 33) 11.99600000 +0 14.65500000 +0 10.48400000 +0 -0.2638 C( 458 ILE 33) 9.65400000 +0 15.48000000 +0 10.97100000 +0 -0.4955 C( 459 ILE 33) 12.69300000 +0 15.43000000 +0 11.57900000 +0 -0.4615 H( 460 ILE* 33) 10.43521357 +1 12.61839101 +1 9.19620485 +1 0.3278 H( 461 ILE* 33) 9.30240041 +1 15.26873239 +1 8.28950806 +1 0.1997 H( 462 ILE 33) 11.04624487 +1 16.39112968 +1 9.60067528 +1 0.1368 H( 463 ILE 33) 11.70716053 +1 13.65002272 +1 10.86804718 +1 0.1465 H( 464 ILE 33) 12.71300801 +1 14.46221146 +1 9.65744596 +1 0.1298 H( 465 ILE 33) 8.72582351 +1 15.89319903 +1 10.55790120 +1 0.1589 H( 466 ILE 33) 9.96969561 +1 16.13746006 +1 11.79144296 +1 0.1639 H( 467 ILE 33) 9.40096404 +1 14.51159646 +1 11.42520148 +1 0.1703 H( 468 ILE 33) 13.63688879 +1 14.95524537 +1 11.87025470 +1 0.1418 H( 469 ILE 33) 12.07511963 +1 15.49562927 +1 12.48657254 +1 0.1610 H( 470 ILE 33) 12.92864159 +1 16.45832977 +1 11.27470749 +1 0.1550 N( 471 ILE* 34) 11.45200000 +0 15.66200000 +0 6.90500000 +0 -0.4206 C( 472 ILE* 34) 12.51100000 +0 15.81500000 +0 5.91900000 +0 -0.1122 C( 473 ILE* 34) 13.50500000 +0 16.81399900 +0 6.47300000 +0 0.5702 O( 474 ILE* 34) 13.10300000 +0 17.91300000 +0 6.89900000 +0 -0.6823 C( 475 ILE 34) 11.94300000 +0 16.41000000 +0 4.60100000 +0 -0.0405 C( 476 ILE 34) 10.90700000 +0 15.50500000 +0 3.98800000 +0 -0.2559 C( 477 ILE 34) 13.18800000 +0 16.56699900 +0 3.59700000 +0 -0.4921 C( 478 ILE 34) 10.21400000 +0 16.12599900 +0 2.77400000 +0 -0.4595 H( 479 ILE* 34) 10.92062768 +1 16.52913866 +1 7.10642901 +1 0.3216 H( 480 ILE* 34) 12.99067453 +1 14.80906840 +1 5.70627598 +1 0.2003 H( 481 ILE 34) 11.52548429 +1 17.42577603 +1 4.79222111 +1 0.1477 H( 482 ILE 34) 11.36916964 +1 14.53988213 +1 3.68220175 +1 0.1416 H( 483 ILE 34) 10.13191627 +1 15.23617271 +1 4.73690103 +1 0.1323 H( 484 ILE 34) 13.86532346 +1 17.35421486 +1 3.92826942 +1 0.1551 H( 485 ILE 34) 12.81986806 +1 16.83632829 +1 2.60193803 +1 0.1689 H( 486 ILE 34) 13.73414369 +1 15.62787915 +1 3.50879271 +1 0.1522 H( 487 ILE 34) 9.43935464 +1 15.46011730 +1 2.38769164 +1 0.1370 H( 488 ILE 34) 10.92531364 +1 16.31048458 +1 1.95673446 +1 0.1618 H( 489 ILE 34) 9.74457500 +1 17.08666872 +1 3.01901388 +1 0.1551 N( 490 ILE* 35) 14.79000000 +0 16.45800000 +0 6.44200000 +0 -0.4084 C( 491 ILE* 35) 15.84700000 +0 17.37599900 +0 6.89300000 +0 -0.1050 C( 492 ILE* 35) 16.85500000 +0 17.52199900 +0 5.75000000 +0 0.5534 O( 493 ILE* 35) 17.02400000 +0 16.62200000 +0 4.92300000 +0 -0.6523 C( 494 ILE 35) 16.54500000 +0 16.88999900 +0 8.17600000 +0 -0.0377 C( 495 ILE 35) 17.22699900 +0 15.53100000 +0 7.98700000 +0 -0.2735 C( 496 ILE 35) 15.53200000 +0 16.85100000 +0 9.29900000 +0 -0.4953 C( 497 ILE 35) 18.14600000 +0 15.15200000 +0 9.13800000 +0 -0.4512 H( 498 ILE* 35) 15.12118512 +1 15.53768919 +1 6.09874725 +1 0.3270 H( 499 ILE* 35) 15.35905270 +1 18.37754905 +1 7.11760056 +1 0.1952 H( 500 ILE 35) 17.33439314 +1 17.64845796 +1 8.43389620 +1 0.1364 H( 501 ILE 35) 16.45887669 +1 14.73904276 +1 7.85602928 +1 0.1462 H( 502 ILE 35) 17.81696192 +1 15.52614091 +1 7.04136795 +1 0.1460 H( 503 ILE 35) 15.00449593 +1 17.80647912 +1 9.42270224 +1 0.1623 H( 504 ILE 35) 16.01207320 +1 16.62853974 +1 10.26253175 +1 0.1641 H( 505 ILE 35) 14.76530781 +1 16.08004699 +1 9.14748675 +1 0.1605 H( 506 ILE 35) 18.62934504 +1 14.18389851 +1 8.95797849 +1 0.1497 H( 507 ILE 35) 17.60209416 +1 15.06979540 +1 10.08700073 +1 0.1500 H( 508 ILE 35) 18.94401316 +1 15.88927791 +1 9.28885687 +1 0.1484 N( 509 PRO* 36) 17.59300000 +0 18.64500000 +0 5.73300000 +0 -0.3612 C( 510 PRO* 36) 18.58099900 +0 18.84499900 +0 4.68300000 +0 -0.0668 C( 511 PRO* 36) 19.86599900 +0 18.07900000 +0 4.95300000 +0 0.5751 O( 512 PRO* 36) 20.60500000 +0 17.83499900 +0 3.98200000 +0 -0.7006 C( 513 PRO 36) 18.72500000 +0 20.36700100 +0 4.59600000 +0 -0.2693 C( 514 PRO 36) 18.40300000 +0 20.82900000 +0 6.03000000 +0 -0.2882 C( 515 PRO 36) 17.28599900 +0 19.90200000 +0 6.47100000 +0 -0.0993 H( 516 PRO* 36) 18.19207430 +1 18.43900286 +1 3.69373907 +1 0.1950 H( 517 PRO 36) 19.73111319 +1 20.68680027 +1 4.26957074 +1 0.1682 H( 518 PRO 36) 18.01367239 +1 20.79128484 +1 3.86168426 +1 0.1697 H( 519 PRO 36) 19.29215535 +1 20.75548675 +1 6.68568806 +1 0.1633 H( 520 PRO 36) 18.09816828 +1 21.89282873 +1 6.05882176 +1 0.1692 H( 521 PRO 36) 17.28591391 +1 19.72516774 +1 7.56984906 +1 0.1599 H( 522 PRO 36) 16.27973850 +1 20.28998907 +1 6.19179802 +1 0.1600 N( 523 GLY* 37) 20.15399900 +0 17.79900000 +0 6.20200000 +0 -0.3458 C( 524 GLY* 37) 21.33400000 +0 17.01300000 +0 6.60800000 +0 -0.2776 C( 525 GLY* 37) 21.08200100 +0 15.52800000 +0 6.41500000 +0 0.5949 O( 526 GLY* 37) 20.09700000 +0 15.09700000 +0 5.84000000 +0 -0.6232 H( 527 GLY* 37) 19.50518358 +1 17.99435612 +1 6.97744857 +1 0.3030 H( 528 GLY* 37) 22.23163600 +1 17.32399416 +1 6.00302198 +1 0.2229 H( 529 GLY* 37) 21.59454290 +1 17.26362059 +1 7.66881401 +1 0.2156 N( 530 ALA* 38) 22.00799900 +0 14.74600000 +0 6.97100000 +0 -0.4579 C( 531 ALA* 38) 21.99500100 +0 13.32000000 +0 6.83700000 +0 -0.0294 C( 532 ALA* 38) 21.84300000 +0 12.60900000 +0 8.19300000 +0 0.5641 O( 533 ALA* 38) 21.80600000 +0 11.37600000 +0 8.22100000 +0 -0.6829 C( 534 ALA 38) 23.23500100 +0 12.80200000 +0 6.10900000 +0 -0.5005 H( 535 ALA* 38) 22.90361514 +1 15.14743818 +1 7.31855257 +1 0.3232 H( 536 ALA* 38) 21.08261498 +1 12.99871112 +1 6.22855129 +1 0.1795 H( 537 ALA 38) 23.30033562 +1 13.20585778 +1 5.08865973 +1 0.1822 H( 538 ALA 38) 23.21427846 +1 11.70514509 +1 6.02463501 +1 0.1845 H( 539 ALA 38) 24.16940878 +1 13.06669107 +1 6.62311045 +1 0.1778 N( 540 THR* 39) 21.78700100 +0 13.37700000 +0 9.29000000 +0 -0.3579 C( 541 THR* 39) 21.84000000 +0 12.80100000 +0 10.61000000 +0 -0.1129 C( 542 THR* 39) 20.53500000 +0 13.02600000 +0 11.33000000 +0 0.5523 O( 543 THR* 39) 20.25000000 +0 14.14900000 +0 11.77200000 +0 -0.6723 C( 544 THR 39) 23.12299900 +0 13.27700000 +0 11.31800000 +0 -0.1364 O( 545 THR 39) 24.24200100 +0 13.04600000 +0 10.38100000 +0 0.0000 C( 546 THR 39) 23.35100000 +0 12.18700000 +0 12.36100000 +0 0.3037 H( 547 THR* 39) 21.96710158 +1 14.38916345 +1 9.26831424 +1 0.3017 H( 548 THR* 39) 21.98222712 +1 11.67198765 +1 10.45555058 +1 0.1817 N( 549 CYS* 40) 19.74799900 +0 11.98200000 +0 11.47700000 +0 -0.4049 C( 550 CYS* 40) 18.45999900 +0 12.12000000 +0 12.13900000 +0 -0.0339 C( 551 CYS* 40) 18.66000000 +0 12.20200000 +0 13.66900000 +0 0.5506 O( 552 CYS* 40) 19.51499900 +0 11.52300000 +0 14.22700000 +0 -0.6727 C( 553 CYS 40) 17.59100000 +0 10.91400000 +0 11.82500000 +0 -0.3656 S( 554 CYS 40) 17.12400100 +0 10.80700000 +0 10.06700000 +0 -0.0635 H( 555 CYS* 40) 20.01402018 +1 11.03048878 +1 11.17415896 +1 0.3181 H( 556 CYS* 40) 17.97631332 +1 13.07400703 +1 11.75847116 +1 0.1886 H( 557 CYS 40) 18.11000646 +1 9.95427530 +1 12.06608215 +1 0.2073 H( 558 CYS 40) 16.67697242 +1 10.87421571 +1 12.47272681 +1 0.2229 N( 559 PRO* 41) 17.84700000 +0 13.00900000 +0 14.32900000 +0 -0.2936 C( 560 PRO* 41) 17.97500000 +0 13.13900000 +0 15.78700000 +0 -0.0675 C( 561 PRO* 41) 17.35500000 +0 11.96500000 +0 16.53000100 +0 0.5559 O( 562 PRO* 41) 16.62700100 +0 11.14700000 +0 15.96900000 +0 -0.6124 C( 563 PRO 41) 17.21500000 +0 14.45100000 +0 16.07000000 +0 -0.2744 C( 564 PRO 41) 16.10199900 +0 14.43000000 +0 15.01600000 +0 -0.2718 C( 565 PRO 41) 16.79900000 +0 13.88100000 +0 13.76800000 +0 -0.1053 H( 566 PRO* 41) 19.06739803 +1 13.22396407 +1 16.06294828 +1 0.1922 H( 567 PRO 41) 16.79870643 +1 14.50539963 +1 17.09468569 +1 0.1733 H( 568 PRO 41) 17.87993893 +1 15.32743136 +1 15.95676599 +1 0.1672 H( 569 PRO 41) 15.25800221 +1 13.79313709 +1 15.35028967 +1 0.1654 H( 570 PRO 41) 15.67461276 +1 15.43501437 +1 14.84619638 +1 0.1616 H( 571 PRO 41) 16.10146075 +1 13.30786990 +1 13.11959034 +1 0.1430 H( 572 PRO 41) 17.25272899 +1 14.69482911 +1 13.15591484 +1 0.1573 N( 573 GLY* 42) 17.64300000 +0 11.91500000 +0 17.85300100 +0 -0.4355 C( 574 GLY* 42) 17.22600000 +0 10.77900000 +0 18.68300100 +0 -0.2658 C( 575 GLY* 42) 15.74600000 +0 10.58400000 +0 18.83200100 +0 0.6039 O( 576 GLY* 42) 15.33100000 +0 9.48500000 +0 19.18700000 +0 -0.6830 H( 577 GLY* 42) 18.26700890 +1 12.59401787 +1 18.31162471 +1 0.3233 H( 578 GLY* 42) 17.66091712 +1 9.82257078 +1 18.27451912 +1 0.2085 H( 579 GLY* 42) 17.68532576 +1 10.88065136 +1 19.70553564 +1 0.2177 N( 580 ASP* 43) 14.94000000 +0 11.62600000 +0 18.61500000 +0 -0.4552 C( 581 ASP* 43) 13.49100000 +0 11.51800000 +0 18.67600100 +0 0.0198 C( 582 ASP* 43) 12.86600000 +0 11.26500000 +0 17.29200000 +0 0.5608 O( 583 ASP* 43) 11.63700000 +0 11.13100000 +0 17.21200000 +0 -0.6541 C( 584 ASP 43) 13.09100000 +0 12.93100000 +0 19.13600000 +0 -0.5085 C( 585 ASP 43) 13.56000000 +0 14.34800000 +0 18.47200000 +0 0.7678 O( 586 ASP 43) 14.41500000 +0 14.36300000 +0 17.61200000 +0 -0.7246 O( 587 ASP 43) 12.98600000 +0 15.45900000 +0 18.86800000 +0 -0.9011 H( 588 ASP* 43) 15.30491865 +1 12.55605433 +1 18.31264245 +1 0.3282 H( 589 ASP* 43) 13.13786143 +1 10.72967593 +1 19.39186288 +1 0.1939 H( 590 ASP 43) 11.98122536 +1 12.99949024 +1 19.12407331 +1 0.1942 H( 591 ASP 43) 13.36826443 +1 13.04380355 +1 20.20531441 +1 0.1920 N( 592 TYR* 44) 13.71100000 +0 11.17500000 +0 16.26000000 +0 -0.4438 C( 593 TYR* 44) 13.26700000 +0 10.72200000 +0 14.92600000 +0 -0.0535 C( 594 TYR* 44) 14.25100000 +0 9.66100000 +0 14.43900000 +0 0.5715 O( 595 TYR* 44) 14.93100000 +0 9.81200000 +0 13.42600000 +0 -0.6008 C( 596 TYR 44) 13.13200000 +0 11.88300000 +0 13.92400000 +0 -0.2876 C( 597 TYR 44) 11.97800000 +0 12.79700000 +0 14.25100000 +0 -0.0529 C( 598 TYR 44) 12.08300000 +0 13.83500000 +0 15.17900000 +0 -0.0652 C( 599 TYR 44) 10.76500000 +0 12.58500000 +0 13.60800000 +0 -0.0731 C( 600 TYR 44) 10.98900000 +0 14.64300000 +0 15.46200000 +0 -0.2998 C( 601 TYR 44) 9.64900000 +0 13.38000000 +0 13.88300000 +0 -0.3469 C( 602 TYR 44) 9.77000000 +0 14.41000000 +0 14.81900000 +0 0.3212 O( 603 TYR 44) 8.71600000 +0 15.22300000 +0 15.10600000 +0 -0.5274 H( 604 TYR* 44) 14.72116406 +1 11.41645092 +1 16.30953117 +1 0.3266 H( 605 TYR* 44) 12.23407988 +1 10.24960744 +1 15.02392976 +1 0.1840 H( 606 TYR 44) 14.08268583 +1 12.45914124 +1 13.89181485 +1 0.1613 H( 607 TYR 44) 13.02179615 +1 11.45407597 +1 12.90453938 +1 0.1566 H( 608 TYR 44) 13.02920171 +1 14.01083562 +1 15.70641576 +1 0.1699 H( 609 TYR 44) 10.66869557 +1 11.79048368 +1 12.86552895 +1 0.1384 H( 610 TYR 44) 11.07251961 +1 15.45148486 +1 16.18867546 +1 0.1795 H( 611 TYR 44) 8.70329249 +1 13.19702364 +1 13.36420291 +1 0.1922 H( 612 TYR 44) 7.89823168 +1 14.98688485 +1 14.57953961 +1 0.3666 N( 613 ALA* 45) 14.35300000 +0 8.61200000 +0 15.27400000 +0 -0.4498 C( 614 ALA* 45) 15.41100000 +0 7.63300000 +0 15.17100000 +0 -0.0109 C( 615 ALA* 45) 15.17600000 +0 6.50400000 +0 14.19600000 +0 0.5660 O( 616 ALA* 45) 16.09100000 +0 5.69500000 +0 13.99100000 +0 -0.7122 C( 617 ALA 45) 15.63100000 +0 7.05500000 +0 16.57399900 +0 -0.5043 H( 618 ALA* 45) 13.72645426 +1 8.51243237 +1 16.08557102 +1 0.3029 H( 619 ALA* 45) 16.36355110 +1 8.15648060 +1 14.82653610 +1 0.1918 H( 620 ALA 45) 15.84243960 +1 7.84797955 +1 17.30964611 +1 0.1849 H( 621 ALA 45) 16.48908413 +1 6.36660988 +1 16.58729209 +1 0.1832 H( 622 ALA 45) 14.76381703 +1 6.48810594 +1 16.93845444 +1 0.1740 N( 623 ASN* 46) 13.96800000 +0 6.42800000 +0 13.64400000 +0 -0.3894 C( 624 ASN* 46) 13.54500000 +0 5.34700000 +0 12.78000000 +0 -0.0787 C( 625 ASN* 46) 13.31400000 +0 5.79800000 +0 11.33100000 +0 0.7075 O( 626 ASN* 46) 13.72200000 +0 6.91400000 +0 10.97700000 +0 -0.7709 C( 627 ASN 46) 12.28900000 +0 4.68500000 +0 13.37900000 +0 -0.4489 C( 628 ASN 46) 12.55200000 +0 4.05800000 +0 14.70800000 +0 0.6364 O( 629 ASN 46) 11.88400000 +0 4.46400000 +0 15.64400000 +0 -0.6900 N( 630 ASN 46) 13.52700000 +0 3.16200000 +0 14.79900000 +0 -0.5232 O( 631 ASN 46) 12.72000000 +0 4.98200000 +0 10.59000000 +0 -0.7817 H( 632 ASN* 46) 13.26649478 +1 7.19018633 +1 13.73281610 +1 0.3236 H( 633 ASN* 46) 14.37368481 +1 4.57144777 +1 12.71226194 +1 0.1827 H( 634 ASN 46) 11.47641898 +1 5.44455695 +1 13.48579885 +1 0.2031 H( 635 ASN 46) 11.88228189 +1 3.95426936 +1 12.64182837 +1 0.2000 H( 636 ASN 46) 13.76529151 +1 2.70641091 +1 15.67941162 +1 0.2986 H( 637 ASN 46) 14.06987076 +1 2.83462627 +1 14.00259446 +1 0.3048