SUMMARY OF PM7 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Fri May 11 17:48:37 2012 No. of days left = 101 Empirical Formula: C202 H314 N55 O64 S6 = 641 atoms GNORM=5 EPS=78.4 geo_ref="Crambin_(solvated)_(1CBN).mop"3 OPT PDBOUT XYZ SETUP LBFGS PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -3416.68651 KCAL/MOL = -14295.41636 KJ/MOL FINAL STRESS = 37.06776 KCAL/MOL = 155.09152 KJ/MOL HEAT OF FORMATION = -3453.75427 KCAL/MOL = -14450.50788 KJ/MOL TOTAL DISTORTION = 76.94921 Angstroms AVERAGE DISTORTION = 0.12005 Angstroms per atom (all atoms) RMS DISTORTION = 0.13884 Angstroms per atom (all atoms) TOTAL ENERGY = -59285.67039 EV ELECTRONIC ENERGY = -2445358.31345 EV CORE-CORE REPULSION = 2387142.46148 EV DIELECTRIC ENERGY = -15.77567 EV GRADIENT NORM = 4.62104 DIPOLE = 61.14834 DEBYE NO. OF FILLED LEVELS = 908 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 4729.393 COSMO AREA = 2264.57 SQUARE ANGSTROMS COSMO VOLUME = 5614.77 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 280 H 595 30.12826 H 516 H 109 27.78038 H 365 H 537 20.31619 SCF CALCULATIONS = 70 COMPUTATION TIME = 43 MINUTES AND 14.023 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER PLANT SEED PROTEIN 11-OCT-91 1CBN *TITLE ATOMIC RESOLUTION (0.83 ANGSTROMS) CRYSTAL STRUCTURE OF THE *TITLE 2 HYDROPHOBIC PROTEIN CRAMBIN AT 130 K *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CRAMBIN; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE ABYSSINICA *KEYWDS PLANT SEED PROTEIN *EXPDTA X-RAY DIFFRACTION *AUTHOR M.M.TEETER,S.M.ROE,N.H.HEO *REVDAT 2 01-APR-03 1CBN 1 JRNL *REVDAT 1 31-JAN-94 1CBN 0 *JRNL AUTH M.M.TEETER,S.M.ROE,N.H.HEO *JRNL TITL ATOMIC RESOLUTION (0.83 A) CRYSTAL STRUCTURE OF *JRNL TITL 2 THE HYDROPHOBIC PROTEIN CRAMBIN AT 130 K. *JRNL REF J.MOL.BIOL. V. 230 292 1993 *JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 *REMARK 1 *REMARK 1 REFERENCE 1 *REMARK 1 AUTH H.HOPE *REMARK 1 TITL CRYOCRYSTALLOGRAPHY OF BIOLOGICAL MACROMOLECULES: *REMARK 1 TITL 2 A GENERALLY APPLICABLE METHOD *REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 44 22 1988 *REMARK 1 REFN ASTM ASBSDK DK ISSN 0108-7681 *REMARK 1 REFERENCE 2 *REMARK 1 AUTH M.WHITLOW,M.M.TEETER *REMARK 1 TITL AN EMPIRICAL EXAMINATION OF POTENTIAL ENERGY *REMARK 1 TITL 2 MINIMIZATION USING THE WELL-DETERMINED STRUCTURE *REMARK 1 TITL 3 OF THE PROTEIN CRAMBIN *REMARK 1 REF J.AM.CHEM.SOC. V. 108 7163 1986 *REMARK 1 REFN ASTM JACSAT US ISSN 0002-7863 *REMARK 1 REFERENCE 3 *REMARK 1 AUTH M.M.TEETER,H.HOPE *REMARK 1 TITL PROGRESS IN THE WATER STRUCTURE OF THE PROTEIN *REMARK 1 TITL 2 CRAMBIN BY X-RAY DIFFRACTION AT 140 K *REMARK 1 REF ANN.N.Y.ACAD.SCI. V. 482 163 1986 *REMARK 1 REFN ASTM ANYAA9 US ISSN 0077-8923 *REMARK 1 REFERENCE 4 *REMARK 1 AUTH M.M.TEETER *REMARK 1 TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC *REMARK 1 TITL 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN *REMARK 1 TITL 3 CRYSTALS OF CRAMBIN *REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 81 6014 1984 *REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 *REMARK 1 REFERENCE 5 *REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER *REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN *REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING *REMARK 1 TITL 3 OF SULPHUR *REMARK 1 REF NATURE V. 290 107 1981 *REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 *REMARK 1 REFERENCE 6 *REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON *REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN *REMARK 1 TITL 2 CRAMBIN *REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 *REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 *REMARK 2 *REMARK 2 RESOLUTION. 0.83 ANGSTROMS. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : PROLSQ *REMARK 3 AUTHORS : KONNERT,HENDRICKSON *REMARK 3 *REMARK 3 DATA USED IN REFINEMENT. *REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.83 *REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL *REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL *REMARK 3 COMPLETENESS FOR RANGE (%) : NULL *REMARK 3 NUMBER OF REFLECTIONS : NULL *REMARK 3 *REMARK 3 FIT TO DATA USED IN REFINEMENT. *REMARK 3 CROSS-VALIDATION METHOD : NULL *REMARK 3 FREE R VALUE TEST SET SELECTION : NULL *REMARK 3 R VALUE (WORKING + TEST SET) : 0.106 *REMARK 3 R VALUE (WORKING SET) : NULL *REMARK 3 FREE R VALUE : NULL *REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL *REMARK 3 FREE R VALUE TEST SET COUNT : NULL *REMARK 3 *REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. *REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL *REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL *REMARK 3 FREE R VALUE (NO CUTOFF) : NULL *REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL *REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL *REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL *REMARK 3 *REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. *REMARK 3 PROTEIN ATOMS : 752 *REMARK 3 NUCLEIC ACID ATOMS : 0 *REMARK 3 HETEROGEN ATOMS : 0 *REMARK 3 SOLVENT ATOMS : 5 *REMARK 3 *REMARK 3 B VALUES. *REMARK 3 FROM WILSON PLOT (A**2) : NULL *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 RMS DEVIATIONS FROM IDEAL VALUES. *REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA *REMARK 3 BOND LENGTH (A) : 0.020 ; NULL *REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL *REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL *REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL *REMARK 3 *REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL *REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL *REMARK 3 *REMARK 3 NON-BONDED CONTACT RESTRAINTS. *REMARK 3 SINGLE TORSION (A) : NULL ; NULL *REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL *REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL *REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL *REMARK 3 *REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. *REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL *REMARK 3 PLANAR (DEGREES) : NULL ; NULL *REMARK 3 STAGGERED (DEGREES) : NULL ; NULL *REMARK 3 TRANSVERSE (DEGREES) : NULL ; 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 OTHER REFINEMENT REMARKS: NULL *REMARK 4 *REMARK 4 1CBN 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 3.100 (2007-03-16) *REMARK 200 *REMARK 200 EXPERIMENTAL DETAILS *REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION *REMARK 200 DATE OF DATA COLLECTION : NULL *REMARK 200 TEMPERATURE (KELVIN) : NULL *REMARK 200 PH : NULL *REMARK 200 NUMBER OF CRYSTALS USED : NULL *REMARK 200 *REMARK 200 SYNCHROTRON (Y/N) : NULL *REMARK 200 RADIATION SOURCE : NULL *REMARK 200 BEAMLINE : NULL *REMARK 200 X-RAY GENERATOR MODEL : NULL *REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL *REMARK 200 WAVELENGTH OR RANGE (A) : NULL *REMARK 200 MONOCHROMATOR : NULL *REMARK 200 OPTICS : NULL *REMARK 200 *REMARK 200 DETECTOR TYPE : NULL *REMARK 200 DETECTOR MANUFACTURER : NULL *REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL *REMARK 200 DATA SCALING SOFTWARE : NULL *REMARK 200 *REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL *REMARK 200 RESOLUTION RANGE HIGH (A) : NULL *REMARK 200 RESOLUTION RANGE LOW (A) : NULL *REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL *REMARK 200 *REMARK 200 OVERALL. *REMARK 200 COMPLETENESS FOR RANGE (%) : NULL *REMARK 200 DATA REDUNDANCY : NULL *REMARK 200 R MERGE (I) : NULL *REMARK 200 R SYM (I) : NULL *REMARK 200 FOR THE DATA SET : NULL *REMARK 200 *REMARK 200 IN THE HIGHEST RESOLUTION SHELL. *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL *REMARK 200 COMPLETENESS FOR SHELL (%) : NULL *REMARK 200 DATA REDUNDANCY IN SHELL : NULL *REMARK 200 R MERGE FOR SHELL (I) : NULL *REMARK 200 R SYM FOR SHELL (I) : NULL *REMARK 200 FOR SHELL : NULL *REMARK 200 *REMARK 200 DIFFRACTION PROTOCOL: NULL *REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL *REMARK 200 SOFTWARE USED: NULL *REMARK 200 STARTING MODEL: NULL *REMARK 200 *REMARK 200 REMARK: NULL *REMARK 280 *REMARK 280 CRYSTAL *REMARK 280 SOLVENT CONTENT, VS (%): NULL *REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL *REMARK 280 *REMARK 280 CRYSTALLIZATION CONDITIONS: NULL *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 9.24600 *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 THR A 1 CA THR A 1 C 0.292 *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: COVALENT BOND ANGLES *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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) *REMARK 500 *REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 *REMARK 500 *REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 *REMARK 500 ASP A 43 CA - CB - CG ANGL. DEV. = 27.6 DEGREES *DBREF 1CBN 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 *HET EOH 66 5 *HETNAM EOH ETHANOL *FORMUL 2 EOH C2 H6 O *HELIX 1 H1 ILE A 7 PRO A 19 13/10 CONFORMATION RESID 17-19 13 *HELIX 2 H2 GLU A 23 THR A 30 1ALPHA-N DISTORTION AT START 8 *SHEET 1 S1 3 CYS A 32 ILE A 35 0 *SHEET 2 S1 3 THR A 1 CYS A 4 -1 *SHEET 3 S1 3 ASN A 46 ASN A 46 -1 *SHEET 1 S2 1 THR A 39 PRO A 41 0 *TURN 1 T1 ARG A 17 GLY A 20 *TURN 2 T2 PRO A 41 TYR A 44 *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 40.763 18.492 22.333 90.00 90.61 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 0.024532 0.000000 0.000261 0.00000 *SCALE2 0.000000 0.054077 0.000000 0.00000 *SCALE3 0.000000 0.000000 0.044779 0.00000 GNORM=5 EPS=78.4 geo_ref="Crambin_(solvated)_(1CBN).mop"3 OPT PDBOUT XYZ SETUP LBFGS PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) N( 1 THR* 1) 7.67469405 +1 4.37248006 +1 -3.36031278 +1 -0.1921 C( 2 THR* 1) 7.65545038 +1 3.08579241 +1 -2.57164797 +1 -0.1608 C( 3 THR* 1) 6.33013409 +1 3.03546046 +1 -1.82803409 +1 0.5709 O( 4 THR* 1) 5.80167713 +1 4.07347929 +1 -1.45713743 +1 -0.6239 C( 5 THR 1) 8.82310226 +1 3.08911838 +1 -1.54438465 +1 0.1820 O( 6 THR 1) 9.98469774 +1 3.18542981 +1 -2.33875101 +1 -0.6292 C( 7 THR 1) 8.87407032 +1 1.80103205 +1 -0.74488414 +1 -0.4967 H( 8 THR* 1) 7.77956233 +1 2.22537158 +1 -3.28822703 +1 0.2327 H( 9 THR 1) 8.75362834 +1 3.98335019 +1 -0.87629556 +1 0.1510 H( 10 THR 1) 10.51191178 +1 3.97446926 +1 -2.04091908 +1 0.3783 H( 11 THR 1) 8.79016128 +1 0.90662991 +1 -1.37500615 +1 0.1774 H( 12 THR 1) 9.83212566 +1 1.71340862 +1 -0.21222520 +1 0.1757 H( 13 THR 1) 8.08201847 +1 1.75606777 +1 0.01327584 +1 0.1728 H( 14 THR* 1) 6.79555419 +1 4.49053636 +1 -3.89191227 +1 0.3128 H( 15 THR* 1) 7.78477196 +1 5.19608508 +1 -2.74084987 +1 0.3195 H( 16 THR* 1) 8.45567344 +1 4.36805614 +1 -4.04246430 +1 0.3353 N( 17 THR* 2) 5.76294419 +1 1.82356504 +1 -1.61709125 +1 -0.4963 C( 18 THR* 2) 4.52431474 +1 1.76162361 +1 -0.85730230 +1 -0.0734 C( 19 THR* 2) 4.80380798 +1 1.00722956 +1 0.44270829 +1 0.5995 O( 20 THR* 2) 5.59798407 +1 0.08154495 +1 0.51249594 +1 -0.6236 C( 21 THR 2) 3.41241343 +1 1.00959669 +1 -1.64294599 +1 0.1987 O( 22 THR 2) 3.94612687 +1 -0.24863597 +1 -1.98801594 +1 -0.6353 C( 23 THR 2) 2.97436816 +1 1.80441090 +1 -2.85383765 +1 -0.5232 H( 24 THR* 2) 6.18585666 +1 0.93781406 +1 -1.88890301 +1 0.3605 H( 25 THR* 2) 4.14799565 +1 2.81040601 +1 -0.63650762 +1 0.2277 H( 26 THR 2) 2.55738141 +1 0.77360999 +1 -0.96518220 +1 0.1471 H( 27 THR 2) 4.10418247 +1 -0.34187302 +1 -2.95293839 +1 0.3756 H( 28 THR 2) 2.58152653 +1 2.79256473 +1 -2.58040414 +1 0.1756 H( 29 THR 2) 3.79265823 +1 1.98342466 +1 -3.56762979 +1 0.1817 H( 30 THR 2) 2.18684499 +1 1.28870002 +1 -3.41648709 +1 0.1673 N( 31 CYS* 3) 4.08120134 +1 1.44035296 +1 1.51545913 +1 -0.5775 C( 32 CYS* 3) 4.31907401 +1 0.92129784 +1 2.85817408 +1 0.0179 C( 33 CYS* 3) 2.92623746 +1 0.64388761 +1 3.44206419 +1 0.5893 O( 34 CYS* 3) 2.02093348 +1 1.45861053 +1 3.32640541 +1 -0.6492 C( 35 CYS 3) 4.99634283 +1 1.95718679 +1 3.75406484 +1 -0.3777 S( 36 CYS 3) 6.57059735 +1 2.53769767 +1 3.04554943 +1 -0.0052 H( 37 CYS* 3) 3.45036630 +1 2.24817240 +1 1.44161104 +1 0.3660 H( 38 CYS* 3) 4.93255812 +1 -0.02269425 +1 2.81157260 +1 0.1935 H( 39 CYS 3) 4.35653776 +1 2.85496671 +1 3.88584363 +1 0.1894 H( 40 CYS 3) 5.15707249 +1 1.52749802 +1 4.77281838 +1 0.2140 N( 41 CYS* 4) 2.74398415 +1 -0.51518880 +1 4.12964882 +1 -0.5383 C( 42 CYS* 4) 1.38924223 +1 -0.84399522 +1 4.56010197 +1 0.0150 C( 43 CYS* 4) 1.40630201 +1 -1.03205551 +1 6.08312176 +1 0.5758 O( 44 CYS* 4) 2.33123237 +1 -1.53460503 +1 6.69460815 +1 -0.5874 C( 45 CYS 4) 0.88603902 +1 -2.11750584 +1 3.89192773 +1 -0.3938 S( 46 CYS 4) 0.56786705 +1 -1.84044529 +1 2.11520585 +1 -0.0410 H( 47 CYS* 4) 3.45382078 +1 -1.25773654 +1 4.19841419 +1 0.3757 H( 48 CYS* 4) 0.70881018 +1 0.02735480 +1 4.30882217 +1 0.1945 H( 49 CYS 4) 1.63905688 +1 -2.93945755 +1 3.94888024 +1 0.2121 H( 50 CYS 4) -0.00702846 +1 -2.52916560 +1 4.39710840 +1 0.1794 N( 51 PRO* 5) 0.30761437 +1 -0.58946699 +1 6.75957952 +1 -0.5117 C( 52 PRO* 5) 0.24449641 +1 -0.62708959 +1 8.22716713 +1 0.0337 C( 53 PRO* 5) 0.14970933 +1 -2.05831103 +1 8.76968497 +1 0.5868 O( 54 PRO* 5) 0.53795921 +1 -2.34243209 +1 9.89183821 +1 -0.6338 C( 55 PRO 5) -1.03145411 +1 0.16273662 +1 8.57758279 +1 -0.2827 C( 56 PRO 5) -1.91996105 +1 0.05115846 +1 7.32886581 +1 -0.2869 C( 57 PRO 5) -0.92215006 +1 -0.02614139 +1 6.16359987 +1 -0.0681 H( 58 PRO* 5) 1.16795654 +1 -0.15565665 +1 8.67266649 +1 0.2090 H( 59 PRO 5) -1.53205720 +1 -0.20752613 +1 9.48263059 +1 0.1660 H( 60 PRO 5) -0.77380975 +1 1.22254545 +1 8.77464081 +1 0.1797 H( 61 PRO 5) -2.55944385 +1 -0.84501590 +1 7.36982872 +1 0.1451 H( 62 PRO 5) -2.60432076 +1 0.90963734 +1 7.22214803 +1 0.1761 H( 63 PRO 5) -1.29742085 +1 -0.65772665 +1 5.33697511 +1 0.1355 H( 64 PRO 5) -0.71215852 +1 0.99385904 +1 5.75839169 +1 0.1740 N( 65 SER* 6) -0.37466399 +1 -3.01962226 +1 7.95007581 +1 -0.5554 C( 66 SER* 6) -0.59040822 +1 -4.38088741 +1 8.41822273 +1 -0.0241 C( 67 SER* 6) -0.52480608 +1 -5.29730919 +1 7.18686227 +1 0.5928 O( 68 SER* 6) -0.58247875 +1 -4.86980444 +1 6.04673928 +1 -0.6054 C( 69 SER 6) -1.95873681 +1 -4.57513476 +1 9.09919875 +1 -0.0164 O( 70 SER 6) -2.92206036 +1 -4.53098213 +1 8.06195889 +1 -0.6220 H( 71 SER* 6) -0.75046019 +1 -2.80834660 +1 7.03413974 +1 0.3335 H( 72 SER* 6) 0.20395807 +1 -4.65639586 +1 9.17392141 +1 0.2081 H( 73 SER 6) -2.01934352 +1 -5.55540727 +1 9.60972451 +1 0.1510 H( 74 SER 6) -2.16689479 +1 -3.77181773 +1 9.82967712 +1 0.1578 H( 75 SER 6) -3.81971379 +1 -4.68692505 +1 8.43606473 +1 0.3651 N( 76 ILE* 7) -0.36817290 +1 -6.62425264 +1 7.47705251 +1 -0.5907 C( 77 ILE* 7) -0.29605584 +1 -7.63237712 +1 6.41950887 +1 0.0049 C( 78 ILE* 7) -1.60130711 +1 -7.64710364 +1 5.60901174 +1 0.5773 O( 79 ILE* 7) -1.57583928 +1 -7.60093874 +1 4.38984650 +1 -0.6338 C( 80 ILE 7) 0.01428323 +1 -9.01018002 +1 7.06450766 +1 -0.1062 C( 81 ILE 7) 1.49368318 +1 -8.98253029 +1 7.49651840 +1 -0.2601 C( 82 ILE 7) -0.27971469 +1 -10.14290249 +1 6.08802656 +1 -0.4604 C( 83 ILE 7) 1.95329282 +1 -10.25371770 +1 8.20344072 +1 -0.4453 H( 84 ILE* 7) -0.40286050 +1 -6.96700580 +1 8.43825876 +1 0.3556 H( 85 ILE* 7) 0.52414139 +1 -7.35327446 +1 5.69400365 +1 0.1989 H( 86 ILE 7) -0.63350444 +1 -9.14821578 +1 7.96654857 +1 0.1554 H( 87 ILE 7) 2.13232196 +1 -8.80321485 +1 6.60915808 +1 0.1531 H( 88 ILE 7) 1.66157910 +1 -8.11665100 +1 8.16988973 +1 0.1498 H( 89 ILE 7) -0.19883075 +1 -11.11704330 +1 6.58785000 +1 0.1611 H( 90 ILE 7) 0.41416225 +1 -10.14926974 +1 5.24090382 +1 0.1615 H( 91 ILE 7) -1.29628921 +1 -10.09211584 +1 5.68104623 +1 0.1475 H( 92 ILE 7) 1.16468425 +1 -10.69296641 +1 8.82094864 +1 0.1463 H( 93 ILE 7) 2.27482714 +1 -11.01886600 +1 7.48892228 +1 0.1476 H( 94 ILE 7) 2.80425423 +1 -10.04402824 +1 8.86379657 +1 0.1494 N( 95 VAL* 8) -2.78995948 +1 -7.68918676 +1 6.28547011 +1 -0.5865 C( 96 VAL* 8) -4.06211404 +1 -7.61104465 +1 5.55728547 +1 -0.0082 C( 97 VAL* 8) -4.04406912 +1 -6.41727871 +1 4.59399768 +1 0.5975 O( 98 VAL* 8) -4.35812869 +1 -6.56297782 +1 3.42289013 +1 -0.6430 C( 99 VAL 8) -5.24098435 +1 -7.48404910 +1 6.55711574 +1 -0.0814 C( 100 VAL 8) -6.48076241 +1 -6.88412604 +1 5.89256680 +1 -0.4617 C( 101 VAL 8) -5.57066968 +1 -8.86418361 +1 7.12924867 +1 -0.4579 H( 102 VAL* 8) -2.83041626 +1 -7.66480890 +1 7.29895976 +1 0.3458 H( 103 VAL* 8) -4.18442958 +1 -8.54148519 +1 4.93196574 +1 0.1950 H( 104 VAL 8) -4.92789169 +1 -6.80321046 +1 7.38785098 +1 0.1470 H( 105 VAL 8) -6.75964939 +1 -7.42186880 +1 4.97945418 +1 0.1590 H( 106 VAL 8) -7.34379234 +1 -6.92935757 +1 6.57116920 +1 0.1649 H( 107 VAL 8) -6.34450515 +1 -5.82845940 +1 5.63213199 +1 0.1530 H( 108 VAL 8) -4.67603353 +1 -9.47598640 +1 7.28716578 +1 0.1558 H( 109 VAL 8) -6.07881018 +1 -8.77740870 +1 8.09630425 +1 0.1567 H( 110 VAL 8) -6.23546192 +1 -9.43038070 +1 6.46570777 +1 0.1596 N( 111 ALA* 9) -3.68266859 +1 -5.19270384 +1 5.08402411 +1 -0.5919 C( 112 ALA* 9) -3.69151716 +1 -4.02141209 +1 4.20123011 +1 0.0510 C( 113 ALA* 9) -2.83880988 +1 -4.28837079 +1 2.94414465 +1 0.5921 O( 114 ALA* 9) -3.28394363 +1 -3.99791043 +1 1.84429912 +1 -0.6359 C( 115 ALA 9) -3.18040580 +1 -2.79693123 +1 4.95094064 +1 -0.4650 H( 116 ALA* 9) -3.29593315 +1 -5.06785965 +1 6.01700093 +1 0.3513 H( 117 ALA* 9) -4.74850987 +1 -3.84745259 +1 3.84807577 +1 0.1776 H( 118 ALA 9) -2.16502588 +1 -2.94780723 +1 5.33501655 +1 0.1574 H( 119 ALA 9) -3.19425473 +1 -1.90526735 +1 4.30769360 +1 0.1847 H( 120 ALA 9) -3.82905037 +1 -2.56776899 +1 5.81167421 +1 0.1791 N( 121 ARG* 10) -1.58986812 +1 -4.81682403 +1 3.11405473 +1 -0.5717 C( 122 ARG* 10) -0.76615812 +1 -5.17373518 +1 1.95662234 +1 0.0251 C( 123 ARG* 10) -1.49792441 +1 -6.14600183 +1 1.01617663 +1 0.5736 O( 124 ARG* 10) -1.57226626 +1 -5.89906789 +1 -0.18198574 +1 -0.6667 C( 125 ARG 10) 0.55493472 +1 -5.79441603 +1 2.43176383 +1 -0.3003 C( 126 ARG 10) 1.45855345 +1 -6.22305899 +1 1.27663113 +1 -0.2778 C( 127 ARG 10) 1.93556237 +1 -5.06875011 +1 0.38628743 +1 -0.0775 N( 128 ARG 10) 2.91820466 +1 -4.25570042 +1 1.12105331 +1 -0.5527 C( 129 ARG 10) 3.36409742 +1 -3.06800588 +1 0.62106211 +1 0.6156 N( 130 ARG 10) 3.06286943 +1 -2.65230475 +1 -0.64757342 +1 -0.6095 N( 131 ARG 10) 4.12879181 +1 -2.27877466 +1 1.42800268 +1 -0.6525 H( 132 ARG* 10) -1.27225656 +1 -5.14277337 +1 4.02959491 +1 0.3561 H( 133 ARG* 10) -0.57717065 +1 -4.23998227 +1 1.35250864 +1 0.1916 H( 134 ARG 10) 1.08779410 +1 -5.07912162 +1 3.09753513 +1 0.1909 H( 135 ARG 10) 0.34521343 +1 -6.67633276 +1 3.07790783 +1 0.1742 H( 136 ARG 10) 2.33914505 +1 -6.76375445 +1 1.68994246 +1 0.1786 H( 137 ARG 10) 0.94176896 +1 -6.96948236 +1 0.64033815 +1 0.1569 H( 138 ARG 10) 2.42632900 +1 -5.48412863 +1 -0.52692426 +1 0.1529 H( 139 ARG 10) 1.07218127 +1 -4.46017866 +1 0.03590245 +1 0.1492 H( 140 ARG 10) 2.98657131 +1 -4.42185879 +1 2.17127164 +1 0.4020 H( 141 ARG 10) 2.64771210 +1 -3.28186185 +1 -1.31270774 +1 0.3349 H( 142 ARG 10) 3.50783389 +1 -1.83175751 +1 -1.04502082 +1 0.3545 H( 143 ARG 10) 4.31179566 +1 -2.54236925 +1 2.41670470 +1 0.3854 H( 144 ARG 10) 4.60726401 +1 -1.47154072 +1 1.05469684 +1 0.3479 N( 145 SER* 11) -2.03169378 +1 -7.28449407 +1 1.53547407 +1 -0.5541 C( 146 SER* 11) -2.74342612 +1 -8.21898245 +1 0.66651877 +1 -0.0165 C( 147 SER* 11) -3.83335727 +1 -7.49350488 +1 -0.14789645 +1 0.5859 O( 148 SER* 11) -3.94070846 +1 -7.64717214 +1 -1.35345414 +1 -0.6200 C( 149 SER 11) -3.39513329 +1 -9.33980021 +1 1.50123734 +1 -0.0088 O( 150 SER 11) -2.34092254 +1 -10.17377640 +1 1.93886802 +1 -0.5971 H( 151 SER* 11) -2.04519509 +1 -7.46238890 +1 2.54151151 +1 0.3673 H( 152 SER* 11) -2.01069120 +1 -8.66926331 +1 -0.06361367 +1 0.1984 H( 153 SER 11) -3.97476998 +1 -8.94260564 +1 2.35464952 +1 0.1502 H( 154 SER 11) -4.04538799 +1 -9.97897800 +1 0.87264212 +1 0.1647 H( 155 SER 11) -2.40064588 +1 -10.33156909 +1 2.90608174 +1 0.3571 N( 156 ASN* 12) -4.66674195 +1 -6.66595374 +1 0.55059850 +1 -0.5838 C( 157 ASN* 12) -5.74275976 +1 -5.94138408 +1 -0.12045285 +1 0.0492 C( 158 ASN* 12) -5.19476501 +1 -4.94362202 +1 -1.16362875 +1 0.5741 O( 159 ASN* 12) -5.83931480 +1 -4.70889955 +1 -2.17785430 +1 -0.6580 C( 160 ASN 12) -6.56093006 +1 -5.15262934 +1 0.90829933 +1 -0.3893 C( 161 ASN 12) -7.41269283 +1 -6.08629115 +1 1.73895281 +1 0.6392 O( 162 ASN 12) -7.76308130 +1 -7.19085137 +1 1.34220201 +1 -0.6666 N( 163 ASN 12) -7.82670639 +1 -5.62564091 +1 2.95255166 +1 -0.6379 H( 164 ASN* 12) -4.53989114 +1 -6.48812432 +1 1.55009093 +1 0.3674 H( 165 ASN* 12) -6.40129788 +1 -6.67817552 +1 -0.66860105 +1 0.2031 H( 166 ASN 12) -5.88717219 +1 -4.53527220 +1 1.54852889 +1 0.2013 H( 167 ASN 12) -7.22963394 +1 -4.43104588 +1 0.39033557 +1 0.1887 H( 168 ASN 12) -8.40078567 +1 -6.19080305 +1 3.55434525 +1 0.3299 H( 169 ASN 12) -7.56126709 +1 -4.72618415 +1 3.31082324 +1 0.3340 N( 170 PHE* 13) -4.03437455 +1 -4.30444546 +1 -0.86476929 +1 -0.5586 C( 171 PHE* 13) -3.37651206 +1 -3.39569503 +1 -1.80570687 +1 0.0272 C( 172 PHE* 13) -2.98236368 +1 -4.14941076 +1 -3.08647194 +1 0.5727 O( 173 PHE* 13) -3.23052501 +1 -3.67514756 +1 -4.18558330 +1 -0.6422 C( 174 PHE 13) -2.13518134 +1 -2.80583488 +1 -1.11280047 +1 -0.3301 C( 175 PHE 13) -1.38891799 +1 -1.87720295 +1 -2.01211296 +1 0.0229 C( 176 PHE 13) -1.71564423 +1 -0.52075684 +1 -2.04942167 +1 -0.1881 C( 177 PHE 13) -0.35096637 +1 -2.36893128 +1 -2.80718600 +1 -0.1647 C( 178 PHE 13) -1.01527159 +1 0.33902942 +1 -2.89276279 +1 -0.1462 C( 179 PHE 13) 0.34180581 +1 -1.50836474 +1 -3.65339390 +1 -0.1379 C( 180 PHE 13) 0.00523919 +1 -0.15651222 +1 -3.70115411 +1 -0.1697 H( 181 PHE* 13) -3.51833469 +1 -4.50289989 +1 0.00702623 +1 0.3769 H( 182 PHE* 13) -4.08257410 +1 -2.57399474 +1 -2.10154678 +1 0.1661 H( 183 PHE 13) -2.46543718 +1 -2.28408055 +1 -0.18238387 +1 0.2003 H( 184 PHE 13) -1.47412478 +1 -3.62908912 +1 -0.75214493 +1 0.1898 H( 185 PHE 13) -2.51084811 +1 -0.13783104 +1 -1.41262380 +1 0.1544 H( 186 PHE 13) -0.09030262 +1 -3.42821745 +1 -2.77528015 +1 0.1698 H( 187 PHE 13) -1.26056383 +1 1.39983012 +1 -2.91885726 +1 0.1571 H( 188 PHE 13) 1.15079418 +1 -1.89218977 +1 -4.27330240 +1 0.1591 H( 189 PHE 13) 0.54697158 +1 0.51159995 +1 -4.36749353 +1 0.1494 N( 190 ASN* 14) -2.40040245 +1 -5.36979362 +1 -2.93621907 +1 -0.5664 C( 191 ASN* 14) -1.92918167 +1 -6.11622173 +1 -4.10162591 +1 0.0431 C( 192 ASN* 14) -3.11987446 +1 -6.56046112 +1 -4.97513525 +1 0.5650 O( 193 ASN* 14) -3.04781628 +1 -6.50233876 +1 -6.19336014 +1 -0.6121 C( 194 ASN 14) -1.11360046 +1 -7.32478871 +1 -3.63874904 +1 -0.3959 C( 195 ASN 14) 0.23708913 +1 -6.87330968 +1 -3.13310273 +1 0.6347 O( 196 ASN 14) 0.77333322 +1 -5.83658256 +1 -3.50128506 +1 -0.6459 N( 197 ASN 14) 0.89024537 +1 -7.71321500 +1 -2.27234717 +1 -0.6562 H( 198 ASN* 14) -2.22126110 +1 -5.77258739 +1 -2.00957854 +1 0.3715 H( 199 ASN* 14) -1.28588784 +1 -5.44096254 +1 -4.74360115 +1 0.2014 H( 200 ASN 14) -1.66847913 +1 -7.91042801 +1 -2.86946568 +1 0.2029 H( 201 ASN 14) -0.96398355 +1 -8.04093304 +1 -4.48233215 +1 0.2176 H( 202 ASN 14) 1.77904168 +1 -7.45467233 +1 -1.88151272 +1 0.3243 H( 203 ASN 14) 0.44768878 +1 -8.51730989 +1 -1.86529859 +1 0.3330 N( 204 VAL* 15) -4.26113980 +1 -6.98100331 +1 -4.35506224 +1 -0.5744 C( 205 VAL* 15) -5.44486766 +1 -7.29722092 +1 -5.15898391 +1 -0.0011 C( 206 VAL* 15) -5.97322120 +1 -6.03149717 +1 -5.86349073 +1 0.5797 O( 207 VAL* 15) -6.31861710 +1 -6.03305204 +1 -7.03409209 +1 -0.6069 C( 208 VAL 15) -6.54355335 +1 -7.92154542 +1 -4.26427153 +1 -0.0852 C( 209 VAL 15) -7.86726275 +1 -7.97115086 +1 -5.02653078 +1 -0.4620 C( 210 VAL 15) -6.11582755 +1 -9.32834846 +1 -3.84303619 +1 -0.4569 H( 211 VAL* 15) -4.34045137 +1 -7.03566802 +1 -3.33931247 +1 0.3584 H( 212 VAL* 15) -5.15403611 +1 -8.02319454 +1 -5.97297701 +1 0.1935 H( 213 VAL 15) -6.67574871 +1 -7.28827346 +1 -3.35115484 +1 0.1510 H( 214 VAL 15) -7.74553800 +1 -8.38649532 +1 -6.03371655 +1 0.1606 H( 215 VAL 15) -8.60122438 +1 -8.59461417 +1 -4.50262576 +1 0.1584 H( 216 VAL 15) -8.31335131 +1 -6.97520505 +1 -5.13230138 +1 0.1542 H( 217 VAL 15) -5.14717323 +1 -9.32399246 +1 -3.32747533 +1 0.1602 H( 218 VAL 15) -6.84220421 +1 -9.77086840 +1 -3.15157617 +1 0.1569 H( 219 VAL 15) -6.03214352 +1 -10.00174612 +1 -4.70274505 +1 0.1529 N( 220 CYS* 16) -6.06321399 +1 -4.89071587 +1 -5.11122495 +1 -0.5950 C( 221 CYS* 16) -6.45174249 +1 -3.61226706 +1 -5.72054301 +1 0.0352 C( 222 CYS* 16) -5.58200952 +1 -3.25999164 +1 -6.94622402 +1 0.6031 O( 223 CYS* 16) -6.04040888 +1 -2.68833198 +1 -7.92666066 +1 -0.6447 C( 224 CYS 16) -6.30097556 +1 -2.54066274 +1 -4.63667166 +1 -0.3912 S( 225 CYS 16) -6.63305690 +1 -0.86824245 +1 -5.25700082 +1 -0.0080 H( 226 CYS* 16) -5.69868948 +1 -4.85158159 +1 -4.15731656 +1 0.3553 H( 227 CYS* 16) -7.51913785 +1 -3.69071706 +1 -6.07943644 +1 0.1993 H( 228 CYS 16) -7.01021283 +1 -2.74561297 +1 -3.81035001 +1 0.1761 H( 229 CYS 16) -5.28854572 +1 -2.60323856 +1 -4.17165596 +1 0.2035 N( 230 ARG* 17) -4.27248198 +1 -3.64040154 +1 -6.91159300 +1 -0.5626 C( 231 ARG* 17) -3.37942330 +1 -3.28315198 +1 -8.01156559 +1 0.0257 C( 232 ARG* 17) -3.55794509 +1 -4.21935104 +1 -9.21902225 +1 0.5840 O( 233 ARG* 17) -3.14688831 +1 -3.83869603 +1 -10.31302840 +1 -0.6787 C( 234 ARG 17) -1.91601731 +1 -3.35594199 +1 -7.55304625 +1 -0.2893 C( 235 ARG 17) -1.56973252 +1 -2.19331776 +1 -6.62360675 +1 -0.2988 C( 236 ARG 17) -1.38254828 +1 -0.87546003 +1 -7.38391817 +1 -0.0635 N( 237 ARG 17) -0.07575575 +1 -0.89789726 +1 -8.06511501 +1 -0.5111 C( 238 ARG 17) 0.22103777 +1 -0.13561840 +1 -9.15033346 +1 0.5954 N( 239 ARG 17) -0.60498123 +1 0.85471916 +1 -9.60499248 +1 -0.6055 N( 240 ARG 17) 1.42451881 +1 -0.33912801 +1 -9.77833438 +1 -0.5928 H( 241 ARG* 17) -3.84041009 +1 -4.01878472 +1 -6.06546977 +1 0.3610 H( 242 ARG* 17) -3.62431284 +1 -2.24225885 +1 -8.37689214 +1 0.1853 H( 243 ARG 17) -1.72567073 +1 -4.32410212 +1 -7.03997340 +1 0.1746 H( 244 ARG 17) -1.24760637 +1 -3.36161047 +1 -8.43885856 +1 0.1766 H( 245 ARG 17) -2.35898846 +1 -2.06799964 +1 -5.85044576 +1 0.1827 H( 246 ARG 17) -0.66391904 +1 -2.43539558 +1 -6.02948169 +1 0.1674 H( 247 ARG 17) -2.21688706 +1 -0.71430671 +1 -8.10696461 +1 0.1730 H( 248 ARG 17) -1.39952216 +1 -0.01231930 +1 -6.67957068 +1 0.1426 H( 249 ARG 17) 0.56898100 +1 -1.64526758 +1 -7.78324909 +1 0.3708 H( 250 ARG 17) -1.60121194 +1 0.84576981 +1 -9.38056688 +1 0.3582 H( 251 ARG 17) -0.37647658 +1 1.32471381 +1 -10.47896951 +1 0.3565 H( 252 ARG 17) 2.16521782 +1 -0.84376181 +1 -9.30371418 +1 0.3496 H( 253 ARG 17) 1.75236626 +1 0.33490050 +1 -10.46612948 +1 0.3580 N( 254 LEU* 18) -4.15667581 +1 -5.42629899 +1 -9.06091793 +1 -0.5386 C( 255 LEU* 18) -4.25341254 +1 -6.38221659 +1 -10.16603700 +1 0.0223 C( 256 LEU* 18) -4.90957914 +1 -5.77858603 +1 -11.41906913 +1 0.5899 O( 257 LEU* 18) -4.38989742 +1 -5.98132199 +1 -12.51415534 +1 -0.6736 C( 258 LEU 18) -5.05934840 +1 -7.62177478 +1 -9.75382261 +1 -0.3241 C( 259 LEU 18) -4.29668224 +1 -8.55021132 +1 -8.79207078 +1 -0.0518 C( 260 LEU 18) -5.24572602 +1 -9.67057176 +1 -8.34861562 +1 -0.4633 C( 261 LEU 18) -3.05882999 +1 -9.15702046 +1 -9.45649960 +1 -0.4608 H( 262 LEU* 18) -4.44505887 +1 -5.76007230 +1 -8.13504374 +1 0.3638 H( 263 LEU* 18) -3.20639231 +1 -6.68287055 +1 -10.47116466 +1 0.1905 H( 264 LEU 18) -6.01152329 +1 -7.31310128 +1 -9.27051281 +1 0.1718 H( 265 LEU 18) -5.34876727 +1 -8.19190045 +1 -10.66047192 +1 0.1735 H( 266 LEU 18) -3.97649317 +1 -7.96743314 +1 -7.89312141 +1 0.1479 H( 267 LEU 18) -6.18060237 +1 -9.26950931 +1 -7.94353165 +1 0.1465 H( 268 LEU 18) -5.50476921 +1 -10.32758022 +1 -9.18624642 +1 0.1524 H( 269 LEU 18) -4.79029001 +1 -10.29037437 +1 -7.57131329 +1 0.1418 H( 270 LEU 18) -3.31156037 +1 -9.66783811 +1 -10.39131950 +1 0.1499 H( 271 LEU 18) -2.30652337 +1 -8.39460350 +1 -9.68272311 +1 0.1467 H( 272 LEU 18) -2.58320065 +1 -9.89223716 +1 -8.79870440 +1 0.1450 N( 273 PRO* 19) -6.03876776 +1 -5.01934273 +1 -11.36152512 +1 -0.4817 C( 274 PRO* 19) -6.60708772 +1 -4.44372820 +1 -12.59365236 +1 0.0224 C( 275 PRO* 19) -5.82488924 +1 -3.22338881 +1 -13.10563233 +1 0.5927 O( 276 PRO* 19) -6.17369777 +1 -2.67086430 +1 -14.14255969 +1 -0.6725 C( 277 PRO 19) -8.03773107 +1 -4.00685993 +1 -12.22091696 +1 -0.2814 C( 278 PRO 19) -8.03609652 +1 -3.89026505 +1 -10.69012366 +1 -0.2904 C( 279 PRO 19) -6.95699971 +1 -4.87484567 +1 -10.21341532 +1 -0.0636 H( 280 PRO* 19) -6.60284010 +1 -5.20918129 +1 -13.41718043 +1 0.1958 H( 281 PRO 19) -8.33319808 +1 -3.06229985 +1 -12.70608135 +1 0.1687 H( 282 PRO 19) -8.77157761 +1 -4.76117892 +1 -12.55959755 +1 0.1702 H( 283 PRO 19) -7.79900213 +1 -2.86137836 +1 -10.37150914 +1 0.1501 H( 284 PRO 19) -9.02068327 +1 -4.12305823 +1 -10.25424643 +1 0.1656 H( 285 PRO 19) -6.42379166 +1 -4.49983589 +1 -9.31433166 +1 0.1748 H( 286 PRO 19) -7.39324786 +1 -5.86307723 +1 -9.94953693 +1 0.1575 N( 287 GLY* 20) -4.76150756 +1 -2.77312472 +1 -12.38396700 +1 -0.5567 C( 288 GLY* 20) -3.98088717 +1 -1.62164100 +1 -12.81019298 +1 -0.1467 C( 289 GLY* 20) -4.37052686 +1 -0.33793376 +1 -12.08078924 +1 0.5908 O( 290 GLY* 20) -3.96761715 +1 0.75169408 +1 -12.46619227 +1 -0.6555 H( 291 GLY* 20) -4.42111013 +1 -3.28169811 +1 -11.56333182 +1 0.3609 H( 292 GLY* 20) -2.89160533 +1 -1.81107703 +1 -12.62368114 +1 0.1989 H( 293 GLY* 20) -4.08166473 +1 -1.44817655 +1 -13.91308436 +1 0.2095 N( 294 THR* 21) -5.20579294 +1 -0.43739860 +1 -11.00538581 +1 -0.5368 C( 295 THR* 21) -5.59333363 +1 0.74627412 +1 -10.24891968 +1 -0.0353 C( 296 THR* 21) -4.33945954 +1 1.51852540 +1 -9.80514306 +1 0.6006 O( 297 THR* 21) -3.40495579 +1 0.92152958 +1 -9.27922778 +1 -0.6665 C( 298 THR 21) -6.30429480 +1 0.30826827 +1 -8.92826590 +1 0.1952 O( 299 THR 21) -7.25356287 +1 -0.68069147 +1 -9.26817756 +1 -0.6235 C( 300 THR 21) -7.02124112 +1 1.49157202 +1 -8.30454820 +1 -0.5096 H( 301 THR* 21) -5.46280746 +1 -1.32999124 +1 -10.60243450 +1 0.3421 H( 302 THR* 21) -6.27473526 +1 1.37429101 +1 -10.87837874 +1 0.1854 H( 303 THR 21) -5.54799603 +1 -0.14769715 +1 -8.25163154 +1 0.1490 H( 304 THR 21) -7.02396397 +1 -1.52663706 +1 -8.81306795 +1 0.3753 H( 305 THR 21) -6.31476475 +1 2.28772417 +1 -8.03264157 +1 0.1631 H( 306 THR 21) -7.77961533 +1 1.91761591 +1 -8.97104261 +1 0.1699 H( 307 THR 21) -7.54230665 +1 1.20440586 +1 -7.38341977 +1 0.1728 N( 308 PRO* 22) -4.34082895 +1 2.87419238 +1 -9.88860694 +1 -0.4629 C( 309 PRO* 22) -3.20330543 +1 3.68257978 +1 -9.43148840 +1 0.0071 C( 310 PRO* 22) -2.89514625 +1 3.42372702 +1 -7.95765166 +1 0.5913 O( 311 PRO* 22) -3.73281790 +1 3.37280333 +1 -7.07009875 +1 -0.6295 C( 312 PRO 22) -3.64606160 +1 5.14832246 +1 -9.63024768 +1 -0.2861 C( 313 PRO 22) -4.64467855 +1 5.07328468 +1 -10.79452698 +1 -0.2783 C( 314 PRO 22) -5.31257859 +1 3.69503540 +1 -10.64255230 +1 -0.0661 H( 315 PRO* 22) -2.30672447 +1 3.45330117 +1 -10.07052188 +1 0.1798 H( 316 PRO 22) -4.13249749 +1 5.55494246 +1 -8.72819916 +1 0.1493 H( 317 PRO 22) -2.79411282 +1 5.81158831 +1 -9.85186614 +1 0.1770 H( 318 PRO 22) -5.37672820 +1 5.89409033 +1 -10.76663827 +1 0.1664 H( 319 PRO 22) -4.12369217 +1 5.15668022 +1 -11.76641084 +1 0.1657 H( 320 PRO 22) -6.26303316 +1 3.76731218 +1 -10.07098271 +1 0.1514 H( 321 PRO 22) -5.53547944 +1 3.23719502 +1 -11.63085947 +1 0.1699 N( 322 GLU* 23) -1.56081678 +1 3.38058137 +1 -7.64518672 +1 -0.5902 C( 323 GLU* 23) -1.13986637 +1 3.15574028 +1 -6.26165574 +1 0.0271 C( 324 GLU* 23) -1.87250697 +1 4.11421032 +1 -5.30838937 +1 0.5932 O( 325 GLU* 23) -2.28601854 +1 3.69243506 +1 -4.23952524 +1 -0.6462 C( 326 GLU 23) 0.37494846 +1 3.35841735 +1 -6.09650988 +1 -0.2751 C( 327 GLU 23) 1.15356095 +1 2.21456805 +1 -6.72923824 +1 -0.4025 C( 328 GLU 23) 2.63804521 +1 2.25239113 +1 -6.34669967 +1 0.7647 O( 329 GLU 23) 3.13740317 +1 3.31678482 +1 -5.95403847 +1 -0.8071 O( 330 GLU 23) 3.27158820 +1 1.19000096 +1 -6.50918939 +1 -0.8641 H( 331 GLU* 23) -0.82891784 +1 3.44995863 +1 -8.34927793 +1 0.3597 H( 332 GLU* 23) -1.42816096 +1 2.11069197 +1 -5.95511371 +1 0.1707 H( 333 GLU 23) 0.69948733 +1 4.32656711 +1 -6.53162318 +1 0.1727 H( 334 GLU 23) 0.63059022 +1 3.43872035 +1 -5.01864922 +1 0.1728 H( 335 GLU 23) 0.74555499 +1 1.23025403 +1 -6.44016390 +1 0.1602 H( 336 GLU 23) 1.09812333 +1 2.25994031 +1 -7.83349302 +1 0.1653 N( 337 ALA* 24) -2.02861477 +1 5.41968824 +1 -5.67817486 +1 -0.5862 C( 338 ALA* 24) -2.62106283 +1 6.39353464 +1 -4.75523445 +1 0.0432 C( 339 ALA* 24) -4.04524461 +1 5.97276965 +1 -4.34271740 +1 0.5778 O( 340 ALA* 24) -4.40595566 +1 6.08482175 +1 -3.18335719 +1 -0.6109 C( 341 ALA 24) -2.65795773 +1 7.77547667 +1 -5.39321689 +1 -0.4777 H( 342 ALA* 24) -1.74029768 +1 5.75217736 +1 -6.59449691 +1 0.3512 H( 343 ALA* 24) -2.00219344 +1 6.41925689 +1 -3.80891985 +1 0.1911 H( 344 ALA 24) -1.65146100 +1 8.11984166 +1 -5.67548395 +1 0.1797 H( 345 ALA 24) -3.27505226 +1 7.81402649 +1 -6.29968266 +1 0.1699 H( 346 ALA 24) -3.06067933 +1 8.52602754 +1 -4.69623702 +1 0.1849 N( 347 LEU* 25) -4.89131449 +1 5.52124680 +1 -5.32411482 +1 -0.5790 C( 348 LEU* 25) -6.24060545 +1 5.06574099 +1 -4.98192184 +1 0.0112 C( 349 LEU* 25) -6.21101449 +1 3.76938567 +1 -4.15928063 +1 0.5790 O( 350 LEU* 25) -7.04342168 +1 3.55084001 +1 -3.29161368 +1 -0.6329 C( 351 LEU 25) -7.05226751 +1 4.84112075 +1 -6.26377946 +1 -0.3176 C( 352 LEU 25) -7.48947280 +1 6.17960251 +1 -6.88943367 +1 -0.0550 C( 353 LEU 25) -8.00270147 +1 5.93564620 +1 -8.31161676 +1 -0.4594 C( 354 LEU 25) -8.58774586 +1 6.83474296 +1 -6.04645036 +1 -0.4590 H( 355 LEU* 25) -4.53219040 +1 5.22314234 +1 -6.22762334 +1 0.3367 H( 356 LEU* 25) -6.72933775 +1 5.84837708 +1 -4.32749409 +1 0.2031 H( 357 LEU 25) -6.45603285 +1 4.25860380 +1 -6.99594595 +1 0.1591 H( 358 LEU 25) -7.94656569 +1 4.22336060 +1 -6.04230310 +1 0.1767 H( 359 LEU 25) -6.60703234 +1 6.86340910 +1 -6.94058521 +1 0.1383 H( 360 LEU 25) -8.80136309 +1 5.18650741 +1 -8.32816200 +1 0.1539 H( 361 LEU 25) -8.41141352 +1 6.85604977 +1 -8.74449047 +1 0.1515 H( 362 LEU 25) -7.20459542 +1 5.59228884 +1 -8.97621382 +1 0.1413 H( 363 LEU 25) -9.45853910 +1 6.17884997 +1 -5.93642264 +1 0.1513 H( 364 LEU 25) -8.23599104 +1 7.08118847 +1 -5.03931650 +1 0.1454 H( 365 LEU 25) -8.93613617 +1 7.76581591 +1 -6.50627456 +1 0.1510 N( 366 CYS* 26) -5.22346223 +1 2.85965446 +1 -4.42290486 +1 -0.5824 C( 367 CYS* 26) -5.13204601 +1 1.65559170 +1 -3.60257826 +1 0.0378 C( 368 CYS* 26) -4.64198000 +1 1.99106219 +1 -2.17413163 +1 0.5700 O( 369 CYS* 26) -5.04136342 +1 1.28995228 +1 -1.24516820 +1 -0.6845 C( 370 CYS 26) -4.17661001 +1 0.64138289 +1 -4.21548402 +1 -0.3782 S( 371 CYS 26) -4.86075297 +1 -0.07358734 +1 -5.74188931 +1 0.0413 H( 372 CYS* 26) -4.55152488 +1 2.98657794 +1 -5.17934260 +1 0.3620 H( 373 CYS* 26) -6.17095266 +1 1.22723715 +1 -3.47093474 +1 0.1845 H( 374 CYS 26) -3.20474060 +1 1.11053981 +1 -4.48897425 +1 0.1949 H( 375 CYS 26) -3.92407034 +1 -0.15741370 +1 -3.48794629 +1 0.1902 N( 376 ALA* 27) -3.81728339 +1 3.04721214 +1 -2.01959729 +1 -0.5450 C( 377 ALA* 27) -3.37808090 +1 3.54125191 +1 -0.71154198 +1 0.0576 C( 378 ALA* 27) -4.61075689 +1 4.00198225 +1 0.07963174 +1 0.5843 O( 379 ALA* 27) -4.92536532 +1 3.42697375 +1 1.11203619 +1 -0.6520 C( 380 ALA 27) -2.37636740 +1 4.67109150 +1 -0.91547807 +1 -0.4673 H( 381 ALA* 27) -3.46994473 +1 3.56850531 +1 -2.83634611 +1 0.3716 H( 382 ALA* 27) -2.90674068 +1 2.69851280 +1 -0.13006426 +1 0.1780 H( 383 ALA 27) -1.50673129 +1 4.32960597 +1 -1.49511460 +1 0.1699 H( 384 ALA 27) -2.80808458 +1 5.52451782 +1 -1.45949427 +1 0.1750 H( 385 ALA 27) -2.00775043 +1 5.05420978 +1 0.04864852 +1 0.1956 N( 386 THR* 28) -5.37042780 +1 5.04138135 +1 -0.37844696 +1 -0.5446 C( 387 THR* 28) -6.53248710 +1 5.43084407 +1 0.41737754 +1 -0.0197 C( 388 THR* 28) -7.56581161 +1 4.30340138 +1 0.58571945 +1 0.6125 O( 389 THR* 28) -8.30285294 +1 4.27572473 +1 1.55946712 +1 -0.6448 C( 390 THR 28) -7.25671510 +1 6.66006774 +1 -0.18841838 +1 0.1681 O( 391 THR 28) -7.58937272 +1 6.25924727 +1 -1.50209049 +1 -0.6034 C( 392 THR 28) -6.36490767 +1 7.89028105 +1 -0.18608646 +1 -0.5068 H( 393 THR* 28) -5.29822058 +1 5.40317269 +1 -1.33151602 +1 0.3644 H( 394 THR* 28) -6.17488033 +1 5.69809096 +1 1.46003194 +1 0.2150 H( 395 THR 28) -8.20823509 +1 6.84514030 +1 0.36656338 +1 0.1489 H( 396 THR 28) -8.03108322 +1 6.99006054 +1 -1.98902725 +1 0.3571 H( 397 THR 28) -5.43900980 +1 7.72977928 +1 -0.75319798 +1 0.1707 H( 398 THR 28) -6.86935985 +1 8.75164247 +1 -0.64027950 +1 0.1668 H( 399 THR 28) -6.07986967 +1 8.17904817 +1 0.83444540 +1 0.1742 N( 400 TYR* 29) -7.60807291 +1 3.30854665 +1 -0.35665664 +1 -0.5855 C( 401 TYR* 29) -8.54935751 +1 2.19928224 +1 -0.20973972 +1 0.0599 C( 402 TYR* 29) -8.10711419 +1 1.22796331 +1 0.91262863 +1 0.5570 O( 403 TYR* 29) -8.96103416 +1 0.56650077 +1 1.48750544 +1 -0.6435 C( 404 TYR 29) -8.60931586 +1 1.43106364 +1 -1.55009416 +1 -0.4191 C( 405 TYR 29) -9.16935421 +1 0.07305979 +1 -1.49443951 +1 0.4450 C( 406 TYR 29) -10.53233784 +1 -0.16202762 +1 -1.16748051 +1 -0.2764 C( 407 TYR 29) -8.30733919 +1 -1.03708825 +1 -1.82594130 +1 -0.2759 C( 408 TYR 29) -11.05278551 +1 -1.41362009 +1 -1.18508745 +1 0.0519 C( 409 TYR 29) -8.75813586 +1 -2.30636852 +1 -1.83085760 +1 -0.0244 C( 410 TYR 29) -10.19101160 +1 -2.59357366 +1 -1.51464477 +1 0.3681 O( 411 TYR 29) -10.62618960 +1 -3.71575222 +1 -1.52296449 +1 -0.2833 H( 412 TYR* 29) -7.14145406 +1 3.41483747 +1 -1.26015804 +1 0.3606 H( 413 TYR* 29) -9.57255898 +1 2.58888056 +1 0.07348897 +1 0.2111 H( 414 TYR 29) -9.23283122 +1 2.05344427 +1 -2.27075948 +1 0.2700 H( 415 TYR 29) -7.59420575 +1 1.44931198 +1 -2.02616711 +1 0.2108 H( 416 TYR 29) -11.17609470 +1 0.70125530 +1 -0.92593155 +1 0.2356 H( 417 TYR 29) -7.26325381 +1 -0.80777727 +1 -2.07846814 +1 0.2058 H( 418 TYR 29) -12.10994388 +1 -1.63009523 +1 -0.96749329 +1 0.2226 H( 419 TYR 29) -8.13562776 +1 -3.18035379 +1 -2.06825173 +1 0.2082 N( 420 THR* 30) -6.78381313 +1 1.11663053 +1 1.19717358 +1 -0.5300 C( 421 THR* 30) -6.29517165 +1 0.09897626 +1 2.11744312 +1 -0.0995 C( 422 THR* 30) -5.70903136 +1 0.65437193 +1 3.42112693 +1 0.5848 O( 423 THR* 30) -5.56023741 +1 -0.10174894 +1 4.36767303 +1 -0.6019 C( 424 THR 30) -5.15139386 +1 -0.72670902 +1 1.43991836 +1 0.2019 O( 425 THR 30) -4.13973487 +1 0.14994353 +1 1.01947821 +1 -0.6199 C( 426 THR 30) -5.70133335 +1 -1.53154237 +1 0.27494148 +1 -0.5101 H( 427 THR* 30) -6.08168176 +1 1.61587570 +1 0.63746974 +1 0.3644 H( 428 THR* 30) -7.13243103 +1 -0.60285787 +1 2.40365538 +1 0.2060 H( 429 THR 30) -4.64759019 +1 -1.37326653 +1 2.19911334 +1 0.1696 H( 430 THR 30) -4.36263782 +1 0.59783213 +1 0.16982383 +1 0.3666 H( 431 THR 30) -6.59258231 +1 -2.10233999 +1 0.55048971 +1 0.1540 H( 432 THR 30) -5.95644835 +1 -0.88147150 +1 -0.57021752 +1 0.1554 H( 433 THR 30) -4.94396999 +1 -2.24363909 +1 -0.07458113 +1 0.1808 N( 434 GLY* 31) -5.38226989 +1 1.98422920 +1 3.50227356 +1 -0.5622 C( 435 GLY* 31) -4.50842450 +1 2.44598202 +1 4.57299764 +1 -0.1519 C( 436 GLY* 31) -3.01483075 +1 2.32290111 +1 4.27585543 +1 0.5917 O( 437 GLY* 31) -2.19804493 +1 2.73032372 +1 5.08894511 +1 -0.6190 H( 438 GLY* 31) -5.42382510 +1 2.57380567 +1 2.67302908 +1 0.3540 H( 439 GLY* 31) -4.73547208 +1 3.52531383 +1 4.77883352 +1 0.2030 H( 440 GLY* 31) -4.72794240 +1 1.89437446 +1 5.52352266 +1 0.2042 N( 441 CYS* 32) -2.60562328 +1 1.68845758 +1 3.12732140 +1 -0.5532 C( 442 CYS* 32) -1.19744455 +1 1.77512966 +1 2.74544774 +1 0.0287 C( 443 CYS* 32) -0.88109720 +1 3.22312831 +1 2.29291178 +1 0.5582 O( 444 CYS* 32) -1.75609414 +1 4.02365862 +1 2.02107951 +1 -0.5934 C( 445 CYS 32) -0.88572436 +1 0.84487222 +1 1.57526960 +1 -0.3867 S( 446 CYS 32) -1.19627599 +1 -0.91499000 +1 1.95177787 +1 0.0648 H( 447 CYS* 32) -3.26177378 +1 1.48831967 +1 2.37570696 +1 0.3428 H( 448 CYS* 32) -0.55654839 +1 1.54120842 +1 3.64438702 +1 0.1905 H( 449 CYS 32) -1.52427294 +1 1.08259977 +1 0.69936609 +1 0.1748 H( 450 CYS 32) 0.15816637 +1 0.99933285 +1 1.23086666 +1 0.1957 N( 451 ILE* 33) 0.44830390 +1 3.51589784 +1 2.17915094 +1 -0.5605 C( 452 ILE* 33) 0.89049438 +1 4.87439523 +1 1.90112171 +1 -0.0177 C( 453 ILE* 33) 1.96789394 +1 4.78856752 +1 0.81188940 +1 0.5949 O( 454 ILE* 33) 2.64214325 +1 3.79100400 +1 0.60393780 +1 -0.6427 C( 455 ILE 33) 1.48879344 +1 5.58740362 +1 3.15042431 +1 -0.1067 C( 456 ILE 33) 2.71698477 +1 4.84168140 +1 3.69384996 +1 -0.2818 C( 457 ILE 33) 0.39689873 +1 5.72207212 +1 4.20934645 +1 -0.4538 C( 458 ILE 33) 3.43788331 +1 5.64639857 +1 4.77300308 +1 -0.4332 H( 459 ILE* 33) 1.17461038 +1 2.85814406 +1 2.45937060 +1 0.3585 H( 460 ILE* 33) 0.01722561 +1 5.48531487 +1 1.52977342 +1 0.1932 H( 461 ILE 33) 1.80497046 +1 6.61090991 +1 2.82833360 +1 0.1492 H( 462 ILE 33) 2.40509669 +1 3.85890749 +1 4.10293591 +1 0.1605 H( 463 ILE 33) 3.41887968 +1 4.63207393 +1 2.86387765 +1 0.1340 H( 464 ILE 33) -0.05124102 +1 4.75108996 +1 4.45938951 +1 0.1642 H( 465 ILE 33) 0.79511597 +1 6.13767451 +1 5.14175631 +1 0.1612 H( 466 ILE 33) -0.41278323 +1 6.37664209 +1 3.87064863 +1 0.1473 H( 467 ILE 33) 3.58179481 +1 6.68872879 +1 4.46890626 +1 0.1429 H( 468 ILE 33) 2.87032323 +1 5.65001525 +1 5.71283040 +1 0.1612 H( 469 ILE 33) 4.42789854 +1 5.23020632 +1 4.98368802 +1 0.1431 N( 470 ILE* 34) 2.12879224 +1 5.92306296 +1 0.06737391 +1 -0.5665 C( 471 ILE* 34) 3.21378214 +1 6.03145246 +1 -0.90258377 +1 -0.0122 C( 472 ILE* 34) 4.20909370 +1 7.04864861 +1 -0.32154593 +1 0.5802 O( 473 ILE* 34) 3.83629449 +1 8.12469732 +1 0.12575051 +1 -0.6551 C( 474 ILE 34) 2.70960785 +1 6.59847847 +1 -2.25322465 +1 -0.1059 C( 475 ILE 34) 1.61577332 +1 5.68764898 +1 -2.83205646 +1 -0.2517 C( 476 ILE 34) 3.88341244 +1 6.70869302 +1 -3.22661407 +1 -0.4698 C( 477 ILE 34) 0.92723335 +1 6.36804983 +1 -4.01074635 +1 -0.4493 H( 478 ILE* 34) 1.60996982 +1 6.77876280 +1 0.25603997 +1 0.3503 H( 479 ILE* 34) 3.69442475 +1 5.02601945 +1 -1.06654410 +1 0.2046 H( 480 ILE 34) 2.27998067 +1 7.61492746 +1 -2.07578691 +1 0.1547 H( 481 ILE 34) 2.05443824 +1 4.72442049 +1 -3.15654767 +1 0.1450 H( 482 ILE 34) 0.86570417 +1 5.44125303 +1 -2.05668987 +1 0.1453 H( 483 ILE 34) 3.59000099 +1 7.25964528 +1 -4.12935939 +1 0.1613 H( 484 ILE 34) 4.22978306 +1 5.72179992 +1 -3.55455183 +1 0.1582 H( 485 ILE 34) 4.73937935 +1 7.24193018 +1 -2.80255720 +1 0.1498 H( 486 ILE 34) 1.63191344 +1 6.56650987 +1 -4.82696137 +1 0.1504 H( 487 ILE 34) 0.13714463 +1 5.73543432 +1 -4.42079403 +1 0.1364 H( 488 ILE 34) 0.48057399 +1 7.32487505 +1 -3.72009299 +1 0.1487 N( 489 ILE* 35) 5.51926270 +1 6.68014552 +1 -0.32630843 +1 -0.5424 C( 490 ILE* 35) 6.55280649 +1 7.61193960 +1 0.10134819 +1 -0.0306 C( 491 ILE* 35) 7.54570509 +1 7.74835055 +1 -1.05814116 +1 0.5793 O( 492 ILE* 35) 7.72765380 +1 6.85754930 +1 -1.87580581 +1 -0.6470 C( 493 ILE 35) 7.30235360 +1 7.12583611 +1 1.37530605 +1 -0.0962 C( 494 ILE 35) 7.96233087 +1 5.75677705 +1 1.15747163 +1 -0.2812 C( 495 ILE 35) 6.31250255 +1 7.09813698 +1 2.54072410 +1 -0.4385 C( 496 ILE 35) 8.90361678 +1 5.40064701 +1 2.30467417 +1 -0.4219 H( 497 ILE* 35) 5.84402390 +1 5.82336805 +1 -0.77353240 +1 0.3613 H( 498 ILE* 35) 6.07964291 +1 8.61088044 +1 0.33025671 +1 0.1919 H( 499 ILE 35) 8.10003828 +1 7.87663749 +1 1.59802506 +1 0.1419 H( 500 ILE 35) 7.18463180 +1 4.97831169 +1 1.04547742 +1 0.1524 H( 501 ILE 35) 8.53330516 +1 5.75756422 +1 0.20720152 +1 0.1430 H( 502 ILE 35) 5.83623731 +1 8.07428036 +1 2.68595982 +1 0.1475 H( 503 ILE 35) 5.51283071 +1 6.36773338 +1 2.36899289 +1 0.1564 H( 504 ILE 35) 6.81386292 +1 6.83065524 +1 3.47801537 +1 0.1619 H( 505 ILE 35) 8.36950357 +1 5.32610460 +1 3.25859448 +1 0.1528 H( 506 ILE 35) 9.39444311 +1 4.43811728 +1 2.12580613 +1 0.1452 H( 507 ILE 35) 9.69143962 +1 6.15035912 +1 2.42771303 +1 0.1406 N( 508 PRO* 36) 8.29803829 +1 8.88425884 +1 -1.11932817 +1 -0.5042 C( 509 PRO* 36) 9.26430813 +1 9.09341012 +1 -2.20697020 +1 0.0132 C( 510 PRO* 36) 10.58346541 +1 8.35381574 +1 -1.93755022 +1 0.5982 O( 511 PRO* 36) 11.35072036 +1 8.11335249 +1 -2.85846548 +1 -0.6590 C( 512 PRO 36) 9.50901164 +1 10.61407260 +1 -2.24848281 +1 -0.2862 C( 513 PRO 36) 9.05388476 +1 11.14460014 +1 -0.87968849 +1 -0.2761 C( 514 PRO 36) 8.03242196 +1 10.12178844 +1 -0.35743066 +1 -0.0713 H( 515 PRO* 36) 8.85448375 +1 8.70428180 +1 -3.17834500 +1 0.1937 H( 516 PRO 36) 10.56117287 +1 10.86566560 +1 -2.45799308 +1 0.1690 H( 517 PRO 36) 8.92283158 +1 11.07295345 +1 -3.06576438 +1 0.1695 H( 518 PRO 36) 9.90802561 +1 11.23446562 +1 -0.18634086 +1 0.1614 H( 519 PRO 36) 8.61226975 +1 12.15211456 +1 -0.95705909 +1 0.1681 H( 520 PRO 36) 8.15379730 +1 9.93890059 +1 0.73156857 +1 0.1600 H( 521 PRO 36) 6.98788603 +1 10.46498011 +1 -0.52785683 +1 0.1598 N( 522 GLY* 37) 10.91773048 +1 8.08475333 +1 -0.63603739 +1 -0.5205 C( 523 GLY* 37) 12.08748726 +1 7.28151273 +1 -0.32788437 +1 -0.1628 C( 524 GLY* 37) 11.79315730 +1 5.79095511 +1 -0.45643305 +1 0.5989 O( 525 GLY* 37) 10.78919616 +1 5.36187572 +1 -0.99806785 +1 -0.6187 H( 526 GLY* 37) 10.21550632 +1 8.15634947 +1 0.09309631 +1 0.3340 H( 527 GLY* 37) 12.93432623 +1 7.54315029 +1 -1.01709253 +1 0.2115 H( 528 GLY* 37) 12.43867892 +1 7.53512428 +1 0.70626975 +1 0.2068 N( 529 ALA* 38) 12.71612345 +1 4.96549656 +1 0.13616155 +1 -0.6007 C( 530 ALA* 38) 12.62038460 +1 3.50863926 +1 0.03584562 +1 0.0210 C( 531 ALA* 38) 12.52210518 +1 2.86202686 +1 1.43021812 +1 0.5854 O( 532 ALA* 38) 12.44642481 +1 1.64726838 +1 1.53787126 +1 -0.6329 C( 533 ALA 38) 13.86191787 +1 2.94520311 +1 -0.65389429 +1 -0.4739 H( 534 ALA* 38) 13.62106759 +1 5.33104203 +1 0.44716472 +1 0.3613 H( 535 ALA* 38) 11.69317497 +1 3.21441473 +1 -0.53364162 +1 0.1866 H( 536 ALA 38) 14.79222950 +1 3.25157189 +1 -0.15670027 +1 0.1741 H( 537 ALA 38) 13.84709689 +1 1.84716439 +1 -0.67461880 +1 0.1787 H( 538 ALA 38) 13.92701789 +1 3.28653640 +1 -1.69593479 +1 0.1737 N( 539 THR* 39) 12.50310697 +1 3.67448979 +1 2.52893416 +1 -0.5421 C( 540 THR* 39) 12.59973162 +1 3.11634715 +1 3.87029542 +1 -0.0756 C( 541 THR* 39) 11.25058100 +1 3.35101987 +1 4.56222035 +1 0.5830 O( 542 THR* 39) 10.88081165 +1 4.45859473 +1 4.91480628 +1 -0.6205 C( 543 THR 39) 13.70082529 +1 3.85116627 +1 4.69005756 +1 0.1734 O( 544 THR 39) 14.87227393 +1 3.92356226 +1 3.91688089 +1 -0.6138 C( 545 THR 39) 13.95594529 +1 3.12158342 +1 5.99825211 +1 -0.5133 H( 546 THR* 39) 12.56714024 +1 4.68328666 +1 2.45075848 +1 0.3429 H( 547 THR* 39) 12.84777955 +1 2.01886862 +1 3.81390787 +1 0.2028 H( 548 THR 39) 13.43955012 +1 4.92518955 +1 4.84208635 +1 0.1630 H( 549 THR 39) 15.16404666 +1 3.03861261 +1 3.60235044 +1 0.3601 H( 550 THR 39) 14.24071777 +1 2.07298494 +1 5.84358499 +1 0.1741 H( 551 THR 39) 14.77456093 +1 3.59425916 +1 6.55777735 +1 0.1749 H( 552 THR 39) 13.07226955 +1 3.13330231 +1 6.64991337 +1 0.1733 N( 553 CYS* 40) 10.48522521 +1 2.23803655 +1 4.74553579 +1 -0.5458 C( 554 CYS* 40) 9.17774429 +1 2.35432070 +1 5.38378635 +1 0.0105 C( 555 CYS* 40) 9.37956156 +1 2.44889687 +1 6.91047372 +1 0.5824 O( 556 CYS* 40) 10.23882404 +1 1.79930740 +1 7.48719839 +1 -0.6365 C( 557 CYS 40) 8.32870765 +1 1.12607796 +1 5.08583317 +1 -0.3634 S( 558 CYS 40) 7.87294274 +1 1.03527850 +1 3.31842176 +1 -0.0133 H( 559 CYS* 40) 10.81579499 +1 1.30842597 +1 4.50001186 +1 0.3567 H( 560 CYS* 40) 8.69242144 +1 3.30434578 +1 5.01359585 +1 0.1836 H( 561 CYS 40) 8.86985481 +1 0.18392415 +1 5.32915356 +1 0.2088 H( 562 CYS 40) 7.42305480 +1 1.09356843 +1 5.73716210 +1 0.2196 N( 563 PRO* 41) 8.58346290 +1 3.31141527 +1 7.59367769 +1 -0.4670 C( 564 PRO* 41) 8.69817614 +1 3.48118617 +1 9.04629001 +1 0.0078 C( 565 PRO* 41) 8.06164051 +1 2.28106704 +1 9.76337548 +1 0.5689 O( 566 PRO* 41) 7.37159993 +1 1.45305393 +1 9.20193420 +1 -0.5661 C( 567 PRO 41) 7.89572208 +1 4.76657428 +1 9.34015070 +1 -0.2817 C( 568 PRO 41) 6.81238853 +1 4.77866147 +1 8.25040639 +1 -0.2674 C( 569 PRO 41) 7.49914848 +1 4.14161116 +1 7.02786949 +1 -0.0648 H( 570 PRO* 41) 9.77573027 +1 3.56618326 +1 9.33802655 +1 0.1812 H( 571 PRO 41) 7.46596932 +1 4.79219710 +1 10.35357168 +1 0.1769 H( 572 PRO 41) 8.55024350 +1 5.65286784 +1 9.25805929 +1 0.1610 H( 573 PRO 41) 5.94109077 +1 4.17965969 +1 8.57450698 +1 0.1646 H( 574 PRO 41) 6.44227687 +1 5.79183762 +1 8.03719144 +1 0.1627 H( 575 PRO 41) 6.79912245 +1 3.52692774 +1 6.42963269 +1 0.1438 H( 576 PRO 41) 7.93575071 +1 4.91801299 +1 6.36140357 +1 0.1467 N( 577 GLY* 42) 8.30345234 +1 2.21727932 +1 11.11621916 +1 -0.5864 C( 578 GLY* 42) 7.95289950 +1 1.01796127 +1 11.86685063 +1 -0.1509 C( 579 GLY* 42) 6.45332373 +1 0.81421852 +1 12.05045777 +1 0.6136 O( 580 GLY* 42) 6.02849392 +1 -0.28857540 +1 12.37797965 +1 -0.6745 H( 581 GLY* 42) 8.90868233 +1 2.88712064 +1 11.58449020 +1 0.3532 H( 582 GLY* 42) 8.36421887 +1 0.10231733 +1 11.36759807 +1 0.1922 H( 583 GLY* 42) 8.43337368 +1 1.05517138 +1 12.87823613 +1 0.1985 N( 584 ASP* 43) 5.61484490 +1 1.87794157 +1 11.89945292 +1 -0.5772 C( 585 ASP* 43) 4.16437529 +1 1.70294831 +1 11.94181560 +1 0.0366 C( 586 ASP* 43) 3.55777719 +1 1.44545797 +1 10.54443322 +1 0.5836 O( 587 ASP* 43) 2.36895986 +1 1.18917170 +1 10.42793606 +1 -0.6292 C( 588 ASP 43) 3.49705002 +1 2.91367387 +1 12.59400782 +1 -0.4292 C( 589 ASP 43) 3.88065487 +1 4.27197677 +1 12.00496557 +1 0.7788 O( 590 ASP 43) 4.93006544 +1 4.38332186 +1 11.34537830 +1 -0.8084 O( 591 ASP 43) 3.12873759 +1 5.22547666 +1 12.29086364 +1 -0.8662 H( 592 ASP* 43) 5.93348476 +1 2.81448610 +1 11.60810747 +1 0.3711 H( 593 ASP* 43) 3.92111635 +1 0.77947869 +1 12.55176906 +1 0.1947 H( 594 ASP 43) 2.39470346 +1 2.79777017 +1 12.56019371 +1 0.1894 H( 595 ASP 43) 3.75526913 +1 2.94099491 +1 13.67518849 +1 0.1861 N( 596 TYR* 44) 4.40105789 +1 1.42465135 +1 9.47077247 +1 -0.5762 C( 597 TYR* 44) 3.94893324 +1 1.00507984 +1 8.14571444 +1 0.0308 C( 598 TYR* 44) 4.97584192 +1 -0.04010410 +1 7.64821419 +1 0.5857 O( 599 TYR* 44) 5.62510346 +1 0.09299556 +1 6.63266266 +1 -0.5664 C( 600 TYR 44) 3.88786021 +1 2.17664988 +1 7.15083312 +1 -0.2883 C( 601 TYR 44) 2.70786549 +1 3.04813439 +1 7.43627338 +1 -0.0406 C( 602 TYR 44) 2.79774822 +1 4.07216323 +1 8.38089640 +1 -0.0938 C( 603 TYR 44) 1.50188574 +1 2.81490092 +1 6.76765060 +1 -0.1112 C( 604 TYR 44) 1.68595339 +1 4.85379169 +1 8.68089150 +1 -0.2818 C( 605 TYR 44) 0.37776636 +1 3.57773405 +1 7.05562780 +1 -0.2479 C( 606 TYR 44) 0.48891996 +1 4.57851561 +1 8.02141073 +1 0.2723 O( 607 TYR 44) -0.64263336 +1 5.30572958 +1 8.25390139 +1 -0.5622 H( 608 TYR* 44) 5.39248868 +1 1.64568908 +1 9.55861740 +1 0.3504 H( 609 TYR* 44) 2.93193146 +1 0.52476214 +1 8.21336348 +1 0.1868 H( 610 TYR 44) 4.83497349 +1 2.75008714 +1 7.17891160 +1 0.1612 H( 611 TYR 44) 3.82455833 +1 1.75940536 +1 6.12312755 +1 0.1595 H( 612 TYR 44) 3.73778921 +1 4.25086906 +1 8.90832966 +1 0.1713 H( 613 TYR 44) 1.43372103 +1 2.02416492 +1 6.02311607 +1 0.1495 H( 614 TYR 44) 1.74938091 +1 5.65131149 +1 9.41479093 +1 0.1739 H( 615 TYR 44) -0.57170111 +1 3.40664110 +1 6.55355061 +1 0.1837 H( 616 TYR 44) -0.73055159 +1 5.55932648 +1 9.20859682 +1 0.3737 N( 617 ALA* 45) 5.06638835 +1 -1.14787911 +1 8.45948582 +1 -0.5921 C( 618 ALA* 45) 6.17722523 +1 -2.09199710 +1 8.35858962 +1 0.0604 C( 619 ALA* 45) 5.89383769 +1 -3.22248243 +1 7.34902234 +1 0.5980 O( 620 ALA* 45) 6.77930610 +1 -4.03312902 +1 7.08848301 +1 -0.7093 C( 621 ALA 45) 6.40808830 +1 -2.73053779 +1 9.73005993 +1 -0.4782 H( 622 ALA* 45) 4.50182105 +1 -1.21420260 +1 9.30101848 +1 0.3336 H( 623 ALA* 45) 7.10357066 +1 -1.55398195 +1 8.00659914 +1 0.1916 H( 624 ALA 45) 5.49422762 +1 -3.18122780 +1 10.13940946 +1 0.1656 H( 625 ALA 45) 7.16522656 +1 -3.52284328 +1 9.68645990 +1 0.1751 H( 626 ALA 45) 6.75510860 +1 -1.98492441 +1 10.46151417 +1 0.1790 N( 627 ASN* 46) 4.64553834 +1 -3.33563609 +1 6.82636357 +1 -0.5321 C( 628 ASN* 46) 4.27594611 +1 -4.43005978 +1 5.93481069 +1 0.0001 C( 629 ASN* 46) 3.98107047 +1 -3.91318648 +1 4.50452552 +1 0.7215 O( 630 ASN* 46) 4.50473099 +1 -2.84761253 +1 4.12497539 +1 -0.7894 C( 631 ASN 46) 3.00845350 +1 -5.10259362 +1 6.49618655 +1 -0.3856 C( 632 ASN 46) 3.29592335 +1 -5.66480661 +1 7.86487836 +1 0.6479 O( 633 ASN 46) 4.02991837 +1 -6.63050834 +1 8.03938986 +1 -0.6780 N( 634 ASN 46) 2.68589274 +1 -5.07597399 +1 8.93872181 +1 -0.6548 O( 635 ASN 46) 3.26672250 +1 -4.63983977 +1 3.78777626 +1 -0.7952 H( 636 ASN* 46) 3.96011223 +1 -2.58556560 +1 6.90145219 +1 0.3591 H( 637 ASN* 46) 5.10922561 +1 -5.18104453 +1 5.86494480 +1 0.1935 H( 638 ASN 46) 2.15720136 +1 -4.39194916 +1 6.49651749 +1 0.1807 H( 639 ASN 46) 2.68955509 +1 -5.92195130 +1 5.81294860 +1 0.2024 H( 640 ASN 46) 2.85559285 +1 -5.39661997 +1 9.87822049 +1 0.3366 H( 641 ASN 46) 2.15873455 +1 -4.23012235 +1 8.84448244 +1 0.3166