SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.132M) Fri May 11 17:42:26 2012 No. of days left = 101 Empirical Formula: C202 H314 N55 O64 S6 = 641 atoms EPS=78.4 PM6 PDBOUT geo_ref="Crambin_(Solvated)_(1CBN).mop"10 SETUP OPT GNORM=10 PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -3046.50589 KCAL/MOL = -12746.58064 KJ/MOL FINAL STRESS = 80.89281 KCAL/MOL = 338.45552 KJ/MOL HEAT OF FORMATION = -3127.39870 KCAL/MOL = -13085.03616 KJ/MOL TOTAL DISTORTION = 61.91666 Angstroms AVERAGE DISTORTION = 0.09659 Angstroms per atom (all atoms) RMS DISTORTION = 0.11234 Angstroms per atom (all atoms) TOTAL ENERGY = -58624.32657 EV ELECTRONIC ENERGY = -2423731.35865 EV CORE-CORE REPULSION = 2366149.74129 EV DIELECTRIC ENERGY = -16.45124 EV GRADIENT NORM = 9.56497 DIPOLE = 65.67990 DEBYE NO. OF FILLED LEVELS = 908 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 4729.393 COSMO AREA = 2278.80 SQUARE ANGSTROMS COSMO VOLUME = 5654.34 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 280 H 595 30.23394 H 516 H 109 27.77052 H 365 H 537 20.34791 SCF CALCULATIONS = 30 COMPUTATION TIME = 24 MINUTES AND 11.671 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 EPS=78.4 PM6 PDBOUT geo_ref="Crambin_(Solvated)_(1CBN).mop"10 SETUP OPT GNORM=10 PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) N( 1 THR* 1) 7.67275290 +1 4.36826272 +1 -3.38740156 +1 -0.0325 C( 2 THR* 1) 7.66665431 +1 3.09594793 +1 -2.57681558 +1 -0.3013 C( 3 THR* 1) 6.34692028 +1 3.05057422 +1 -1.81919294 +1 0.5663 O( 4 THR* 1) 5.80054525 +1 4.08013798 +1 -1.42693888 +1 -0.6142 C( 5 THR 1) 8.85766882 +1 3.08230278 +1 -1.57143555 +1 0.2511 O( 6 THR 1) 10.02589837 +1 3.09001959 +1 -2.39737069 +1 -0.6150 C( 7 THR 1) 8.86321870 +1 1.82624420 +1 -0.72762573 +1 -0.5647 H( 8 THR* 1) 7.77391365 +1 2.21908267 +1 -3.28224846 +1 0.2518 H( 9 THR 1) 8.83900603 +1 4.00431783 +1 -0.94215845 +1 0.1474 H( 10 THR 1) 10.59822038 +1 3.88303752 +1 -2.17089134 +1 0.3632 H( 11 THR 1) 8.71625354 +1 0.91314319 +1 -1.31570854 +1 0.1908 H( 12 THR 1) 9.82869759 +1 1.70481343 +1 -0.21950282 +1 0.1906 H( 13 THR 1) 8.09556675 +1 1.84059819 +1 0.05589137 +1 0.1875 H( 14 THR* 1) 6.74625323 +1 4.53840984 +1 -3.81255478 +1 0.2704 H( 15 THR* 1) 7.89849194 +1 5.19169489 +1 -2.78923684 +1 0.2852 H( 16 THR* 1) 8.36387603 +1 4.30566551 +1 -4.15429607 +1 0.3027 N( 17 THR* 2) 5.78850622 +1 1.81659074 +1 -1.64698889 +1 -0.3886 C( 18 THR* 2) 4.55933948 +1 1.72201929 +1 -0.85352759 +1 -0.1790 C( 19 THR* 2) 4.90277685 +1 1.00269480 +1 0.45458563 +1 0.6011 O( 20 THR* 2) 5.72956128 +1 0.09979171 +1 0.55419938 +1 -0.6180 C( 21 THR 2) 3.42841413 +1 1.00049101 +1 -1.63377541 +1 0.2496 O( 22 THR 2) 3.91321457 +1 -0.29754442 +1 -1.99229083 +1 -0.6156 C( 23 THR 2) 3.01106720 +1 1.80403142 +1 -2.84594556 +1 -0.5715 H( 24 THR* 2) 6.21670352 +1 0.94082289 +1 -1.95863987 +1 0.3257 H( 25 THR* 2) 4.17692989 +1 2.77256382 +1 -0.62369049 +1 0.2328 H( 26 THR 2) 2.57795138 +1 0.80370885 +1 -0.94241761 +1 0.1409 H( 27 THR 2) 4.09218624 +1 -0.37985321 +1 -2.95461281 +1 0.3601 H( 28 THR 2) 2.64606867 +1 2.80244198 +1 -2.57362355 +1 0.1865 H( 29 THR 2) 3.83534795 +1 1.96033787 +1 -3.55545308 +1 0.1945 H( 30 THR 2) 2.21060019 +1 1.30594067 +1 -3.40499830 +1 0.1840 N( 31 CYS* 3) 4.16142710 +1 1.45705846 +1 1.52172312 +1 -0.4779 C( 32 CYS* 3) 4.36675052 +1 0.94428662 +1 2.88436503 +1 -0.0053 C( 33 CYS* 3) 2.95077926 +1 0.66401697 +1 3.41871398 +1 0.5631 O( 34 CYS* 3) 2.03084356 +1 1.47572384 +1 3.29393329 +1 -0.6439 C( 35 CYS 3) 5.02447557 +1 1.97877447 +1 3.78929866 +1 -0.3917 S( 36 CYS 3) 6.54465142 +1 2.60586742 +1 3.06557079 +1 -0.0202 H( 37 CYS* 3) 3.51039414 +1 2.25944428 +1 1.43094612 +1 0.3294 H( 38 CYS* 3) 4.99039133 +1 0.00809877 +1 2.85252382 +1 0.1949 H( 39 CYS 3) 4.35872298 +1 2.85529575 +1 3.94246515 +1 0.2006 H( 40 CYS 3) 5.20963161 +1 1.53859673 +1 4.79674614 +1 0.2095 N( 41 CYS* 4) 2.76150515 +1 -0.52342977 +1 4.07505004 +1 -0.4511 C( 42 CYS* 4) 1.39802695 +1 -0.86349448 +1 4.51389565 +1 -0.0362 C( 43 CYS* 4) 1.43606431 +1 -1.03418166 +1 6.04307771 +1 0.5546 O( 44 CYS* 4) 2.38478585 +1 -1.49254319 +1 6.66921990 +1 -0.6004 C( 45 CYS 4) 0.88157734 +1 -2.12211061 +1 3.83379127 +1 -0.3507 S( 46 CYS 4) 0.55331005 +1 -1.80354581 +1 2.08445961 +1 -0.0652 H( 47 CYS* 4) 3.50530241 +1 -1.23846585 +1 4.21760814 +1 0.3457 H( 48 CYS* 4) 0.72169416 +1 0.00929671 +1 4.25337617 +1 0.1931 H( 49 CYS 4) 1.63004161 +1 -2.94772128 +1 3.87306457 +1 0.2112 H( 50 CYS 4) -0.02391385 +1 -2.51552685 +1 4.33216065 +1 0.1907 N( 51 PRO* 5) 0.29972379 +1 -0.63691782 +1 6.71618935 +1 -0.4180 C( 52 PRO* 5) 0.23969030 +1 -0.63113384 +1 8.20500915 +1 -0.0177 C( 53 PRO* 5) 0.11082328 +1 -2.03862134 +1 8.80492306 +1 0.5746 O( 54 PRO* 5) 0.40694087 +1 -2.27055872 +1 9.97401291 +1 -0.6318 C( 55 PRO 5) -1.01865510 +1 0.19764814 +1 8.51594525 +1 -0.2783 C( 56 PRO 5) -1.91413619 +1 0.03712578 +1 7.27874561 +1 -0.2765 C( 57 PRO 5) -0.92478924 +1 -0.02297693 +1 6.11075765 +1 -0.0968 H( 58 PRO* 5) 1.17541962 +1 -0.17859884 +1 8.63301622 +1 0.1923 H( 59 PRO 5) -1.52185356 +1 -0.11266722 +1 9.43968579 +1 0.1728 H( 60 PRO 5) -0.73371070 +1 1.25677004 +1 8.65350289 +1 0.1739 H( 61 PRO 5) -2.50524971 +1 -0.89009113 +1 7.33963226 +1 0.1540 H( 62 PRO 5) -2.63589646 +1 0.86059327 +1 7.17261640 +1 0.1706 H( 63 PRO 5) -1.30066523 +1 -0.62725705 +1 5.26671967 +1 0.1459 H( 64 PRO 5) -0.69146094 +1 0.99561297 +1 5.72726944 +1 0.1594 N( 65 SER* 6) -0.33090339 +1 -3.03758085 +1 7.96285149 +1 -0.4575 C( 66 SER* 6) -0.56246729 +1 -4.41019675 +1 8.43040329 +1 -0.0885 C( 67 SER* 6) -0.47853972 +1 -5.30830975 +1 7.18520948 +1 0.5780 O( 68 SER* 6) -0.50325040 +1 -4.86875443 +1 6.03887370 +1 -0.6070 C( 69 SER 6) -1.91645164 +1 -4.60274871 +1 9.12983854 +1 -0.0246 O( 70 SER 6) -2.93024020 +1 -4.53060109 +1 8.10902983 +1 -0.5945 H( 71 SER* 6) -0.63418195 +1 -2.84866165 +1 7.00431417 +1 0.3027 H( 72 SER* 6) 0.23265326 +1 -4.68140161 +1 9.18424374 +1 0.1978 H( 73 SER 6) -1.96904543 +1 -5.59415294 +1 9.61558626 +1 0.1548 H( 74 SER 6) -2.09344452 +1 -3.81593039 +1 9.88361709 +1 0.1620 H( 75 SER 6) -3.80296908 +1 -4.73364662 +1 8.52518133 +1 0.3500 N( 76 ILE* 7) -0.36897597 +1 -6.64624706 +1 7.48443316 +1 -0.4843 C( 77 ILE* 7) -0.30533136 +1 -7.68000532 +1 6.43149200 +1 -0.0829 C( 78 ILE* 7) -1.58838633 +1 -7.66335240 +1 5.58264947 +1 0.5747 O( 79 ILE* 7) -1.51207029 +1 -7.60593213 +1 4.36007307 +1 -0.6178 C( 80 ILE 7) -0.00774804 +1 -9.05150964 +1 7.09729124 +1 -0.0460 C( 81 ILE 7) 1.47395239 +1 -9.00331242 +1 7.52310734 +1 -0.2585 C( 82 ILE 7) -0.32214038 +1 -10.19374927 +1 6.14220455 +1 -0.4976 C( 83 ILE 7) 2.00613302 +1 -10.24638540 +1 8.21765226 +1 -0.4617 H( 84 ILE* 7) -0.37328311 +1 -6.97833052 +1 8.45629244 +1 0.3202 H( 85 ILE* 7) 0.52790427 +1 -7.42407367 +1 5.71649834 +1 0.1901 H( 86 ILE 7) -0.65435373 +1 -9.16631872 +1 8.00126937 +1 0.1477 H( 87 ILE 7) 2.09209601 +1 -8.80064307 +1 6.62796078 +1 0.1432 H( 88 ILE 7) 1.62172890 +1 -8.13902723 +1 8.19979167 +1 0.1358 H( 89 ILE 7) -0.30358032 +1 -11.15038711 +1 6.67698748 +1 0.1736 H( 90 ILE 7) 0.40426675 +1 -10.25777700 +1 5.32728998 +1 0.1682 H( 91 ILE 7) -1.31595204 +1 -10.10653589 +1 5.69160808 +1 0.1582 H( 92 ILE 7) 1.24096366 +1 -10.76304579 +1 8.80004457 +1 0.1566 H( 93 ILE 7) 2.41913920 +1 -10.96176115 +1 7.49997364 +1 0.1550 H( 94 ILE 7) 2.81530916 +1 -9.97464477 +1 8.90615742 +1 0.1526 N( 95 VAL* 8) -2.79691356 +1 -7.66383072 +1 6.25068746 +1 -0.4810 C( 96 VAL* 8) -4.09176029 +1 -7.60157714 +1 5.53034483 +1 -0.0808 C( 97 VAL* 8) -4.12628612 +1 -6.40536666 +1 4.57081950 +1 0.5906 O( 98 VAL* 8) -4.58118262 +1 -6.50609226 +1 3.43477845 +1 -0.6314 C( 99 VAL 8) -5.27184149 +1 -7.49443365 +1 6.54094259 +1 0.0055 C( 100 VAL 8) -6.52148986 +1 -6.87557928 +1 5.91304566 +1 -0.5153 C( 101 VAL 8) -5.58889043 +1 -8.87377321 +1 7.11374443 +1 -0.5123 H( 102 VAL* 8) -2.83438259 +1 -7.68531034 +1 7.27125364 +1 0.3085 H( 103 VAL* 8) -4.20107601 +1 -8.53184329 +1 4.91129494 +1 0.1920 H( 104 VAL 8) -4.94213489 +1 -6.81653313 +1 7.36540881 +1 0.1313 H( 105 VAL 8) -6.83648422 +1 -7.39788299 +1 5.00519227 +1 0.1690 H( 106 VAL 8) -7.36494941 +1 -6.92318435 +1 6.61392283 +1 0.1769 H( 107 VAL 8) -6.39093184 +1 -5.81895513 +1 5.66329180 +1 0.1615 H( 108 VAL 8) -4.71064982 +1 -9.52071257 +1 7.18090897 +1 0.1647 H( 109 VAL 8) -6.00954178 +1 -8.79036817 +1 8.12058787 +1 0.1697 H( 110 VAL 8) -6.32659477 +1 -9.40881434 +1 6.50646889 +1 0.1705 N( 111 ALA* 9) -3.66773019 +1 -5.19650066 +1 5.06072119 +1 -0.4965 C( 112 ALA* 9) -3.67731885 +1 -3.99122244 +1 4.20455664 +1 0.0307 C( 113 ALA* 9) -2.81463695 +1 -4.20835840 +1 2.93897965 +1 0.5599 O( 114 ALA* 9) -3.23035382 +1 -3.84148899 +1 1.84056514 +1 -0.6341 C( 115 ALA 9) -3.20034619 +1 -2.78439987 +1 4.99111403 +1 -0.5121 H( 116 ALA* 9) -3.25054824 +1 -5.10493659 +1 5.99513638 +1 0.3148 H( 117 ALA* 9) -4.72894271 +1 -3.82287350 +1 3.84239320 +1 0.1698 H( 118 ALA 9) -2.20486232 +1 -2.93456952 +1 5.42149889 +1 0.1688 H( 119 ALA 9) -3.18132640 +1 -1.88585958 +1 4.36069186 +1 0.1874 H( 120 ALA 9) -3.88589388 +1 -2.56520517 +1 5.82353801 +1 0.1923 N( 121 ARG* 10) -1.58999859 +1 -4.81883042 +1 3.10516646 +1 -0.4692 C( 122 ARG* 10) -0.73742193 +1 -5.16503781 +1 1.94816021 +1 -0.0182 C( 123 ARG* 10) -1.43908927 +1 -6.14753278 +1 0.98973223 +1 0.5573 O( 124 ARG* 10) -1.42993650 +1 -5.94143917 +1 -0.22578087 +1 -0.6545 C( 125 ARG 10) 0.58416214 +1 -5.77878139 +1 2.42614670 +1 -0.2998 C( 126 ARG 10) 1.49024984 +1 -6.21510561 +1 1.27585659 +1 -0.2757 C( 127 ARG 10) 1.95349601 +1 -5.08497221 +1 0.35695457 +1 -0.0977 N( 128 ARG 10) 2.89140631 +1 -4.20399295 +1 1.09695805 +1 -0.4540 C( 129 ARG 10) 3.37981498 +1 -3.04425995 +1 0.55489056 +1 0.5338 N( 130 ARG 10) 3.12306177 +1 -2.67657289 +1 -0.74504714 +1 -0.4978 N( 131 ARG 10) 4.08629920 +1 -2.17961922 +1 1.37342204 +1 -0.5427 H( 132 ARG* 10) -1.30136933 +1 -5.19329785 +1 4.02207045 +1 0.3195 H( 133 ARG* 10) -0.54339636 +1 -4.22593931 +1 1.35870754 +1 0.1889 H( 134 ARG 10) 1.11463568 +1 -5.05417288 +1 3.07957256 +1 0.1779 H( 135 ARG 10) 0.37886483 +1 -6.65482657 +1 3.07844252 +1 0.1734 H( 136 ARG 10) 2.37888118 +1 -6.73053871 +1 1.69706336 +1 0.1709 H( 137 ARG 10) 0.98943215 +1 -6.97900101 +1 0.64923748 +1 0.1631 H( 138 ARG 10) 2.48950783 +1 -5.52209519 +1 -0.51682083 +1 0.1554 H( 139 ARG 10) 1.08938621 +1 -4.51584804 +1 -0.04723630 +1 0.1499 H( 140 ARG 10) 2.98274115 +1 -4.36286182 +1 2.14531882 +1 0.3564 H( 141 ARG 10) 2.69125730 +1 -3.31204165 +1 -1.40016601 +1 0.2989 H( 142 ARG 10) 3.62989189 +1 -1.89044999 +1 -1.16608942 +1 0.3207 H( 143 ARG 10) 4.35234704 +1 -2.49305102 +1 2.32885064 +1 0.3298 H( 144 ARG 10) 4.72026918 +1 -1.50403191 +1 0.94243532 +1 0.3061 N( 145 SER* 11) -2.05919150 +1 -7.24136478 +1 1.54005313 +1 -0.4551 C( 146 SER* 11) -2.74278433 +1 -8.23779466 +1 0.69255202 +1 -0.0624 C( 147 SER* 11) -3.86640167 +1 -7.57341875 +1 -0.13586140 +1 0.5696 O( 148 SER* 11) -4.03127331 +1 -7.81378476 +1 -1.32700220 +1 -0.6094 C( 149 SER 11) -3.34119653 +1 -9.35668077 +1 1.55686759 +1 -0.0185 O( 150 SER 11) -2.21822672 +1 -10.05200989 +1 2.12538365 +1 -0.5874 H( 151 SER* 11) -2.04074577 +1 -7.43179732 +1 2.55763801 +1 0.3363 H( 152 SER* 11) -2.00196484 +1 -8.67333752 +1 -0.03173307 +1 0.1959 H( 153 SER 11) -3.98214919 +1 -8.96609548 +1 2.36696213 +1 0.1507 H( 154 SER 11) -3.91205710 +1 -10.07015557 +1 0.93573843 +1 0.1571 H( 155 SER 11) -2.54736068 +1 -10.66912245 +1 2.82359336 +1 0.3490 N( 156 ASN* 12) -4.65269794 +1 -6.67355499 +1 0.55312186 +1 -0.4905 C( 157 ASN* 12) -5.75444545 +1 -5.94733617 +1 -0.10438320 +1 0.0294 C( 158 ASN* 12) -5.22047036 +1 -4.94857942 +1 -1.15586110 +1 0.5469 O( 159 ASN* 12) -5.84283546 +1 -4.72558969 +1 -2.19439245 +1 -0.6402 C( 160 ASN 12) -6.57722298 +1 -5.18518950 +1 0.93438879 +1 -0.4581 C( 161 ASN 12) -7.40949480 +1 -6.13685311 +1 1.77045419 +1 0.6508 O( 162 ASN 12) -7.71045955 +1 -7.27357135 +1 1.40101198 +1 -0.6693 N( 163 ASN 12) -7.85250455 +1 -5.64692740 +1 2.97107632 +1 -0.5371 H( 164 ASN* 12) -4.49226548 +1 -6.47096792 +1 1.55563432 +1 0.3329 H( 165 ASN* 12) -6.41190039 +1 -6.68665348 +1 -0.64268640 +1 0.1988 H( 166 ASN 12) -5.91766368 +1 -4.55802586 +1 1.57443710 +1 0.2053 H( 167 ASN 12) -7.25809476 +1 -4.47021300 +1 0.42635728 +1 0.1996 H( 168 ASN 12) -8.43399049 +1 -6.20768450 +1 3.58070288 +1 0.3009 H( 169 ASN 12) -7.65578420 +1 -4.71102071 +1 3.29256731 +1 0.2951 N( 170 PHE* 13) -4.04870499 +1 -4.30349332 +1 -0.84690165 +1 -0.4755 C( 171 PHE* 13) -3.35765653 +1 -3.39956363 +1 -1.79204653 +1 -0.0027 C( 172 PHE* 13) -2.97423447 +1 -4.15111158 +1 -3.08474167 +1 0.5664 O( 173 PHE* 13) -3.22598072 +1 -3.67397328 +1 -4.19024257 +1 -0.6329 C( 174 PHE 13) -2.12253160 +1 -2.81891414 +1 -1.08982547 +1 -0.3602 C( 175 PHE 13) -1.36371525 +1 -1.88987989 +1 -1.98728933 +1 0.0821 C( 176 PHE 13) -1.69334246 +1 -0.52840820 +1 -2.03669134 +1 -0.2196 C( 177 PHE 13) -0.32292676 +1 -2.38753484 +1 -2.78488258 +1 -0.2030 C( 178 PHE 13) -0.98551617 +1 0.32826144 +1 -2.88237965 +1 -0.1319 C( 179 PHE 13) 0.37544652 +1 -1.52831533 +1 -3.63214778 +1 -0.1071 C( 180 PHE 13) 0.04553085 +1 -0.17052493 +1 -3.68185147 +1 -0.1867 H( 181 PHE* 13) -3.54428670 +1 -4.49418222 +1 0.04249662 +1 0.3345 H( 182 PHE* 13) -4.04448202 +1 -2.56697475 +1 -2.08869920 +1 0.1613 H( 183 PHE 13) -2.44905575 +1 -2.29503844 +1 -0.16028779 +1 0.2026 H( 184 PHE 13) -1.46767937 +1 -3.64194970 +1 -0.72339985 +1 0.1918 H( 185 PHE 13) -2.48979418 +1 -0.14333979 +1 -1.40858788 +1 0.1499 H( 186 PHE 13) -0.06793949 +1 -3.44613110 +1 -2.75198202 +1 0.1736 H( 187 PHE 13) -1.23071163 +1 1.38647546 +1 -2.91655774 +1 0.1519 H( 188 PHE 13) 1.18096482 +1 -1.91617997 +1 -4.25107541 +1 0.1578 H( 189 PHE 13) 0.60288960 +1 0.49649571 +1 -4.33391035 +1 0.1522 N( 190 ASN* 14) -2.39340583 +1 -5.38549038 +1 -2.91792195 +1 -0.4758 C( 191 ASN* 14) -1.91587254 +1 -6.16653997 +1 -4.07686024 +1 0.0188 C( 192 ASN* 14) -3.09683754 +1 -6.62577528 +1 -4.95854237 +1 0.5477 O( 193 ASN* 14) -2.99144798 +1 -6.64088178 +1 -6.18359414 +1 -0.6160 C( 194 ASN 14) -1.08032899 +1 -7.35116849 +1 -3.60288834 +1 -0.4647 C( 195 ASN 14) 0.27985760 +1 -6.88768187 +1 -3.12640401 +1 0.6437 O( 196 ASN 14) 0.80127675 +1 -5.83031439 +1 -3.48953897 +1 -0.6605 N( 197 ASN 14) 0.93585632 +1 -7.73162361 +1 -2.26329717 +1 -0.5497 H( 198 ASN* 14) -2.17740882 +1 -5.76000079 +1 -1.97675491 +1 0.3323 H( 199 ASN* 14) -1.27268833 +1 -5.50170669 +1 -4.72417323 +1 0.1932 H( 200 ASN 14) -1.61258393 +1 -7.93501309 +1 -2.82059376 +1 0.2116 H( 201 ASN 14) -0.93644329 +1 -8.07833518 +1 -4.43660453 +1 0.2280 H( 202 ASN 14) 1.86589318 +1 -7.51755483 +1 -1.93313477 +1 0.2933 H( 203 ASN 14) 0.55666274 +1 -8.62043623 +1 -1.96971559 +1 0.2986 N( 204 VAL* 15) -4.27740811 +1 -6.95871285 +1 -4.33112255 +1 -0.4650 C( 205 VAL* 15) -5.47089739 +1 -7.29654039 +1 -5.13561762 +1 -0.0750 C( 206 VAL* 15) -5.99297435 +1 -6.04138852 +1 -5.86843069 +1 0.5776 O( 207 VAL* 15) -6.29460474 +1 -6.06258449 +1 -7.05940653 +1 -0.6209 C( 208 VAL 15) -6.56356446 +1 -7.94384142 +1 -4.24653066 +1 0.0076 C( 209 VAL 15) -7.88729403 +1 -7.98064270 +1 -5.00658549 +1 -0.5192 C( 210 VAL 15) -6.12092126 +1 -9.34981123 +1 -3.84514635 +1 -0.5065 H( 211 VAL* 15) -4.36915873 +1 -6.97332100 +1 -3.30652194 +1 0.3178 H( 212 VAL* 15) -5.16966953 +1 -8.02173733 +1 -5.94317902 +1 0.1930 H( 213 VAL 15) -6.69725953 +1 -7.32280215 +1 -3.32773949 +1 0.1339 H( 214 VAL 15) -7.76828998 +1 -8.36754489 +1 -6.02337249 +1 0.1685 H( 215 VAL 15) -8.61068436 +1 -8.62938177 +1 -4.50248776 +1 0.1745 H( 216 VAL 15) -8.34384151 +1 -6.98973533 +1 -5.08080769 +1 0.1626 H( 217 VAL 15) -5.14494353 +1 -9.35334142 +1 -3.34968052 +1 0.1660 H( 218 VAL 15) -6.83440422 +1 -9.80294726 +1 -3.15078203 +1 0.1668 H( 219 VAL 15) -6.05234130 +1 -10.01658287 +1 -4.70971604 +1 0.1636 N( 220 CYS* 16) -6.08255498 +1 -4.88249301 +1 -5.11993463 +1 -0.4990 C( 221 CYS* 16) -6.45908810 +1 -3.57572765 +1 -5.71027888 +1 0.0005 C( 222 CYS* 16) -5.61808863 +1 -3.23623171 +1 -6.96020104 +1 0.5779 O( 223 CYS* 16) -6.10712181 +1 -2.69508235 +1 -7.94938824 +1 -0.6347 C( 224 CYS 16) -6.27144572 +1 -2.50328259 +1 -4.63990572 +1 -0.3669 S( 225 CYS 16) -6.69549813 +1 -0.87647078 +1 -5.27504312 +1 -0.0336 H( 226 CYS* 16) -5.77558438 +1 -4.86749166 +1 -4.13398676 +1 0.3215 H( 227 CYS* 16) -7.53223683 +1 -3.62769371 +1 -6.04445156 +1 0.1955 H( 228 CYS 16) -6.93168747 +1 -2.72064095 +1 -3.77553159 +1 0.1877 H( 229 CYS 16) -5.23051213 +1 -2.52034929 +1 -4.24152161 +1 0.2093 N( 230 ARG* 17) -4.29064810 +1 -3.59682871 +1 -6.92425448 +1 -0.4729 C( 231 ARG* 17) -3.38528442 +1 -3.27363908 +1 -8.04116127 +1 -0.0149 C( 232 ARG* 17) -3.56368115 +1 -4.21195288 +1 -9.24999255 +1 0.5507 O( 233 ARG* 17) -3.16199588 +1 -3.83484875 +1 -10.35918968 +1 -0.6725 C( 234 ARG 17) -1.92865733 +1 -3.35546990 +1 -7.56532106 +1 -0.2932 C( 235 ARG 17) -1.57497259 +1 -2.19810964 +1 -6.63360283 +1 -0.2923 C( 236 ARG 17) -1.36740248 +1 -0.88035739 +1 -7.37972225 +1 -0.0918 N( 237 ARG 17) -0.06320574 +1 -0.92704436 +1 -8.08943101 +1 -0.4272 C( 238 ARG 17) 0.24761227 +1 -0.14791632 +1 -9.18037230 +1 0.5175 N( 239 ARG 17) -0.62087539 +1 0.79438000 +1 -9.68354749 +1 -0.5124 N( 240 ARG 17) 1.54467021 +1 -0.17107238 +1 -9.64650008 +1 -0.4718 H( 241 ARG* 17) -3.85752490 +1 -3.99811021 +1 -6.07639764 +1 0.3256 H( 242 ARG* 17) -3.61439678 +1 -2.23531710 +1 -8.41543170 +1 0.1831 H( 243 ARG 17) -1.74892839 +1 -4.32413177 +1 -7.05496186 +1 0.1717 H( 244 ARG 17) -1.26084871 +1 -3.36705617 +1 -8.44915247 +1 0.1745 H( 245 ARG 17) -2.36653732 +1 -2.06236597 +1 -5.86533556 +1 0.1823 H( 246 ARG 17) -0.67614192 +1 -2.45658216 +1 -6.03973656 +1 0.1662 H( 247 ARG 17) -2.21011633 +1 -0.68945327 +1 -8.08445346 +1 0.1675 H( 248 ARG 17) -1.35416082 +1 -0.02869089 +1 -6.66536216 +1 0.1410 H( 249 ARG 17) 0.56659932 +1 -1.70330475 +1 -7.84312739 +1 0.3314 H( 250 ARG 17) -1.61992430 +1 0.77626348 +1 -9.44059688 +1 0.3237 H( 251 ARG 17) -0.38741001 +1 1.26883183 +1 -10.55507228 +1 0.3211 H( 252 ARG 17) 2.18296808 +1 -0.90820888 +1 -9.35519761 +1 0.3179 H( 253 ARG 17) 1.77087752 +1 0.27204799 +1 -10.53348244 +1 0.3168 N( 254 LEU* 18) -4.15315520 +1 -5.43465634 +1 -9.08018983 +1 -0.4376 C( 255 LEU* 18) -4.26567703 +1 -6.40429055 +1 -10.19343445 +1 -0.0088 C( 256 LEU* 18) -4.90471423 +1 -5.79929749 +1 -11.45887150 +1 0.5648 O( 257 LEU* 18) -4.36740223 +1 -5.98861037 +1 -12.55605965 +1 -0.6757 C( 258 LEU 18) -5.06417221 +1 -7.63868341 +1 -9.77217328 +1 -0.3584 C( 259 LEU 18) -4.30765229 +1 -8.57325768 +1 -8.80729208 +1 0.0419 C( 260 LEU 18) -5.26223902 +1 -9.69240915 +1 -8.38199771 +1 -0.5169 C( 261 LEU 18) -3.05958886 +1 -9.16763288 +1 -9.45939819 +1 -0.5155 H( 262 LEU* 18) -4.50867686 +1 -5.74961788 +1 -8.16191668 +1 0.3267 H( 263 LEU* 18) -3.22022885 +1 -6.70323889 +1 -10.49596487 +1 0.1860 H( 264 LEU 18) -6.01828086 +1 -7.33618221 +1 -9.29234397 +1 0.1740 H( 265 LEU 18) -5.34527032 +1 -8.21085879 +1 -10.67876958 +1 0.1729 H( 266 LEU 18) -4.00196209 +1 -7.99190103 +1 -7.90240070 +1 0.1291 H( 267 LEU 18) -6.20839703 +1 -9.29322094 +1 -8.00830011 +1 0.1558 H( 268 LEU 18) -5.49422450 +1 -10.35249361 +1 -9.22375074 +1 0.1611 H( 269 LEU 18) -4.82081781 +1 -10.30688061 +1 -7.59519911 +1 0.1581 H( 270 LEU 18) -3.30217922 +1 -9.68626974 +1 -10.39175126 +1 0.1589 H( 271 LEU 18) -2.31931365 +1 -8.39775710 +1 -9.68957942 +1 0.1540 H( 272 LEU 18) -2.58429026 +1 -9.89942984 +1 -8.80043711 +1 0.1593 N( 273 PRO* 19) -6.05046846 +1 -5.03986673 +1 -11.39229310 +1 -0.3853 C( 274 PRO* 19) -6.62762409 +1 -4.44021054 +1 -12.62950595 +1 -0.0236 C( 275 PRO* 19) -5.83945343 +1 -3.22710674 +1 -13.15279890 +1 0.5740 O( 276 PRO* 19) -6.16165086 +1 -2.69490928 +1 -14.21834543 +1 -0.6707 C( 277 PRO 19) -8.05148539 +1 -4.01265717 +1 -12.23362906 +1 -0.2831 C( 278 PRO 19) -8.03870649 +1 -3.89891734 +1 -10.70409087 +1 -0.2801 C( 279 PRO 19) -6.97753085 +1 -4.89671013 +1 -10.22713237 +1 -0.0819 H( 280 PRO* 19) -6.62740969 +1 -5.20211814 +1 -13.45108105 +1 0.1892 H( 281 PRO 19) -8.36259219 +1 -3.07396827 +1 -12.71330664 +1 0.1687 H( 282 PRO 19) -8.77798040 +1 -4.77409118 +1 -12.56569385 +1 0.1707 H( 283 PRO 19) -7.77498916 +1 -2.87597985 +1 -10.39232426 +1 0.1471 H( 284 PRO 19) -9.02592039 +1 -4.11156036 +1 -10.26683685 +1 0.1664 H( 285 PRO 19) -6.45214626 +1 -4.53106506 +1 -9.32235101 +1 0.1676 H( 286 PRO 19) -7.41647793 +1 -5.88505510 +1 -9.97973373 +1 0.1521 N( 287 GLY* 20) -4.79670398 +1 -2.74998571 +1 -12.39557360 +1 -0.4475 C( 288 GLY* 20) -3.97770610 +1 -1.60948526 +1 -12.82060104 +1 -0.2376 C( 289 GLY* 20) -4.32962823 +1 -0.30987995 +1 -12.10714227 +1 0.5945 O( 290 GLY* 20) -3.83189930 +1 0.75949110 +1 -12.46086632 +1 -0.6484 H( 291 GLY* 20) -4.47785732 +1 -3.22871176 +1 -11.53692306 +1 0.3222 H( 292 GLY* 20) -2.89945019 +1 -1.83020073 +1 -12.62054349 +1 0.2061 H( 293 GLY* 20) -4.06381713 +1 -1.44573342 +1 -13.92278475 +1 0.2122 N( 294 THR* 21) -5.20652106 +1 -0.39015629 +1 -11.04883778 +1 -0.4425 C( 295 THR* 21) -5.59042342 +1 0.78746094 +1 -10.25596105 +1 -0.1184 C( 296 THR* 21) -4.32945433 +1 1.53084190 +1 -9.79509384 +1 0.5859 O( 297 THR* 21) -3.40333010 +1 0.93903296 +1 -9.22880922 +1 -0.6558 C( 298 THR 21) -6.32411114 +1 0.32906782 +1 -8.96105895 +1 0.2294 O( 299 THR 21) -7.32891588 +1 -0.61107234 +1 -9.37888428 +1 -0.6230 C( 300 THR 21) -6.98972020 +1 1.50756392 +1 -8.28302499 +1 -0.5589 H( 301 THR* 21) -5.63214891 +1 -1.26981457 +1 -10.75002847 +1 0.3041 H( 302 THR* 21) -6.26733289 +1 1.43393065 +1 -10.87258925 +1 0.1925 H( 303 THR 21) -5.60235342 +1 -0.19852658 +1 -8.29804556 +1 0.1412 H( 304 THR 21) -7.19652645 +1 -1.47169982 +1 -8.88777942 +1 0.3590 H( 305 THR 21) -6.27141874 +1 2.30511717 +1 -8.04880539 +1 0.1824 H( 306 THR 21) -7.78551834 +1 1.94048288 +1 -8.89742728 +1 0.1827 H( 307 THR 21) -7.44838683 +1 1.21261817 +1 -7.33335700 +1 0.1856 N( 308 PRO* 22) -4.32543248 +1 2.89298757 +1 -9.93220294 +1 -0.3593 C( 309 PRO* 22) -3.19808081 +1 3.72536725 +1 -9.43906232 +1 -0.0417 C( 310 PRO* 22) -2.92546211 +1 3.43838492 +1 -7.95830482 +1 0.5780 O( 311 PRO* 22) -3.79770341 +1 3.30935198 +1 -7.10231841 +1 -0.6225 C( 312 PRO 22) -3.66930163 +1 5.17705007 +1 -9.65009910 +1 -0.2772 C( 313 PRO 22) -4.62958671 +1 5.08369464 +1 -10.84468600 +1 -0.2783 C( 314 PRO 22) -5.31938618 +1 3.72256359 +1 -10.68427846 +1 -0.0811 H( 315 PRO* 22) -2.29238544 +1 3.51512904 +1 -10.06623782 +1 0.1805 H( 316 PRO 22) -4.19876521 +1 5.56760592 +1 -8.76660760 +1 0.1513 H( 317 PRO 22) -2.82759161 +1 5.85822396 +1 -9.84104009 +1 0.1766 H( 318 PRO 22) -5.35054636 +1 5.91070774 +1 -10.85510920 +1 0.1677 H( 319 PRO 22) -4.07599929 +1 5.13601026 +1 -11.79916254 +1 0.1662 H( 320 PRO 22) -6.25753162 +1 3.81182080 +1 -10.10017849 +1 0.1470 H( 321 PRO 22) -5.56708061 +1 3.24893020 +1 -11.65350016 +1 0.1603 N( 322 GLU* 23) -1.58061128 +1 3.41781175 +1 -7.63460925 +1 -0.4924 C( 323 GLU* 23) -1.12806176 +1 3.19481326 +1 -6.24707149 +1 -0.0330 C( 324 GLU* 23) -1.83334735 +1 4.15452315 +1 -5.26919450 +1 0.5616 O( 325 GLU* 23) -2.17787168 +1 3.75646749 +1 -4.15876418 +1 -0.6301 C( 326 GLU 23) 0.38913187 +1 3.38516811 +1 -6.10679039 +1 -0.2606 C( 327 GLU 23) 1.17628072 +1 2.24943850 +1 -6.74227819 +1 -0.4528 C( 328 GLU 23) 2.66125534 +1 2.28652467 +1 -6.37208375 +1 0.7704 O( 329 GLU 23) 3.19399076 +1 3.36365002 +1 -6.02847122 +1 -0.8037 O( 330 GLU 23) 3.29292727 +1 1.20489619 +1 -6.47714182 +1 -0.8498 H( 331 GLU* 23) -0.85100078 +1 3.58299003 +1 -8.33588489 +1 0.3242 H( 332 GLU* 23) -1.41644450 +1 2.15474616 +1 -5.93620184 +1 0.1678 H( 333 GLU 23) 0.71119059 +1 4.35142973 +1 -6.54510683 +1 0.1720 H( 334 GLU 23) 0.64670436 +1 3.46325683 +1 -5.02994442 +1 0.1686 H( 335 GLU 23) 0.77498507 +1 1.26095902 +1 -6.46335564 +1 0.1686 H( 336 GLU 23) 1.10774471 +1 2.29577812 +1 -7.84529100 +1 0.1770 N( 337 ALA* 24) -2.05207825 +1 5.45163016 +1 -5.68476476 +1 -0.4882 C( 338 ALA* 24) -2.63128088 +1 6.46146045 +1 -4.76661017 +1 0.0151 C( 339 ALA* 24) -4.06067081 +1 6.06604201 +1 -4.33486707 +1 0.5596 O( 340 ALA* 24) -4.43890631 +1 6.23129227 +1 -3.17904859 +1 -0.6115 C( 341 ALA 24) -2.62997043 +1 7.83131099 +1 -5.41743442 +1 -0.5223 H( 342 ALA* 24) -1.70324110 +1 5.78793894 +1 -6.58668715 +1 0.3161 H( 343 ALA* 24) -2.01320706 +1 6.48653423 +1 -3.82558012 +1 0.1798 H( 344 ALA 24) -1.61373007 +1 8.14959146 +1 -5.69000665 +1 0.1921 H( 345 ALA 24) -3.23673393 +1 7.88676200 +1 -6.32763925 +1 0.1837 H( 346 ALA 24) -3.01792619 +1 8.59445185 +1 -4.72823548 +1 0.1965 N( 347 LEU* 25) -4.88704930 +1 5.53553806 +1 -5.30773558 +1 -0.4747 C( 348 LEU* 25) -6.25364997 +1 5.06890355 +1 -4.99200977 +1 -0.0078 C( 349 LEU* 25) -6.23007222 +1 3.76881799 +1 -4.16605223 +1 0.5644 O( 350 LEU* 25) -7.01234236 +1 3.55586693 +1 -3.24158341 +1 -0.6307 C( 351 LEU 25) -7.04281903 +1 4.85887920 +1 -6.28726683 +1 -0.3552 C( 352 LEU 25) -7.49788980 +1 6.19866082 +1 -6.90541739 +1 0.0434 C( 353 LEU 25) -8.02389861 +1 5.96033944 +1 -8.32154436 +1 -0.5172 C( 354 LEU 25) -8.58832048 +1 6.84219581 +1 -6.04510210 +1 -0.5160 H( 355 LEU* 25) -4.52361243 +1 5.28300723 +1 -6.23180677 +1 0.3011 H( 356 LEU* 25) -6.75688578 +1 5.84197070 +1 -4.34190117 +1 0.1977 H( 357 LEU 25) -6.43201960 +1 4.29926189 +1 -7.02311813 +1 0.1617 H( 358 LEU 25) -7.93727761 +1 4.23463996 +1 -6.08506365 +1 0.1787 H( 359 LEU 25) -6.61902375 +1 6.88627917 +1 -6.97260127 +1 0.1190 H( 360 LEU 25) -8.81403560 +1 5.20418844 +1 -8.33715768 +1 0.1635 H( 361 LEU 25) -8.45288078 +1 6.88089721 +1 -8.73194184 +1 0.1667 H( 362 LEU 25) -7.23487560 +1 5.63745953 +1 -9.00220304 +1 0.1485 H( 363 LEU 25) -9.46097828 +1 6.18919622 +1 -5.93540369 +1 0.1627 H( 364 LEU 25) -8.22869722 +1 7.07594074 +1 -5.03992048 +1 0.1538 H( 365 LEU 25) -8.94327226 +1 7.77164919 +1 -6.49954945 +1 0.1627 N( 366 CYS* 26) -5.26635118 +1 2.82799819 +1 -4.48379183 +1 -0.4895 C( 367 CYS* 26) -5.14757024 +1 1.62068446 +1 -3.64643973 +1 0.0006 C( 368 CYS* 26) -4.66116753 +1 1.97037611 +1 -2.21438392 +1 0.5420 O( 369 CYS* 26) -5.04344396 +1 1.26592710 +1 -1.27067860 +1 -0.6757 C( 370 CYS 26) -4.21214489 +1 0.60135433 +1 -4.27074837 +1 -0.3509 S( 371 CYS 26) -4.90396661 +1 -0.03720074 +1 -5.80766564 +1 -0.0303 H( 372 CYS* 26) -4.62465437 +1 2.93381925 +1 -5.28255072 +1 0.3274 H( 373 CYS* 26) -6.17841730 +1 1.18248601 +1 -3.50538393 +1 0.1819 H( 374 CYS 26) -3.22722181 +1 1.04896238 +1 -4.52742965 +1 0.1998 H( 375 CYS 26) -3.99370760 +1 -0.22502671 +1 -3.56652210 +1 0.1930 N( 376 ALA* 27) -3.85753881 +1 3.06207717 +1 -2.06480668 +1 -0.4487 C( 377 ALA* 27) -3.37865960 +1 3.55282917 +1 -0.75196239 +1 0.0345 C( 378 ALA* 27) -4.57093489 +1 4.02956970 +1 0.09966512 +1 0.5598 O( 379 ALA* 27) -4.78020082 +1 3.54132574 +1 1.20810773 +1 -0.6369 C( 380 ALA 27) -2.36673677 +1 4.66644334 +1 -0.95683274 +1 -0.5175 H( 381 ALA* 27) -3.54805277 +1 3.61758851 +1 -2.88637359 +1 0.3333 H( 382 ALA* 27) -2.90513876 +1 2.70419955 +1 -0.19007379 +1 0.1668 H( 383 ALA 27) -1.51019226 +1 4.31932965 +1 -1.54847302 +1 0.1806 H( 384 ALA 27) -2.78401149 +1 5.53657858 +1 -1.48231610 +1 0.1879 H( 385 ALA 27) -1.98167461 +1 5.01984814 +1 0.01224752 +1 0.1981 N( 386 THR* 28) -5.40823343 +1 4.99187542 +1 -0.41959279 +1 -0.4408 C( 387 THR* 28) -6.55385925 +1 5.44198656 +1 0.39135233 +1 -0.1045 C( 388 THR* 28) -7.59644253 +1 4.33098415 +1 0.61907404 +1 0.5984 O( 389 THR* 28) -8.29656186 +1 4.31141766 +1 1.62771552 +1 -0.6371 C( 390 THR 28) -7.25107265 +1 6.68611405 +1 -0.21177491 +1 0.2213 O( 391 THR 28) -7.54819338 +1 6.33574673 +1 -1.57456716 +1 -0.5975 C( 392 THR 28) -6.35853850 +1 7.90940044 +1 -0.14703061 +1 -0.5642 H( 393 THR* 28) -5.31150071 +1 5.37977391 +1 -1.36976251 +1 0.3315 H( 394 THR* 28) -6.17230337 +1 5.72211668 +1 1.41909315 +1 0.2090 H( 395 THR 28) -8.21151088 +1 6.85793928 +1 0.32600363 +1 0.1374 H( 396 THR 28) -8.21803346 +1 6.96055710 +1 -1.93971835 +1 0.3476 H( 397 THR 28) -5.41514159 +1 7.76129394 +1 -0.68306817 +1 0.1832 H( 398 THR 28) -6.84341792 +1 8.78433090 +1 -0.59210339 +1 0.1837 H( 399 THR 28) -6.10847546 +1 8.17420376 +1 0.88752505 +1 0.1838 N( 400 TYR* 29) -7.68076899 +1 3.33442304 +1 -0.33633228 +1 -0.4952 C( 401 TYR* 29) -8.61351156 +1 2.20080901 +1 -0.17681021 +1 0.0434 C( 402 TYR* 29) -8.17474900 +1 1.26379542 +1 0.97923685 +1 0.5392 O( 403 TYR* 29) -9.02986891 +1 0.68815023 +1 1.64747133 +1 -0.6222 C( 404 TYR 29) -8.67335739 +1 1.43618957 +1 -1.51470835 +1 -0.4920 C( 405 TYR 29) -9.22768573 +1 0.07090063 +1 -1.50627194 +1 0.5492 C( 406 TYR 29) -10.59617400 +1 -0.19245668 +1 -1.20940005 +1 -0.3421 C( 407 TYR 29) -8.35170146 +1 -1.03780311 +1 -1.84703233 +1 -0.3212 C( 408 TYR 29) -11.10374735 +1 -1.44918019 +1 -1.23774552 +1 0.0621 C( 409 TYR 29) -8.79017818 +1 -2.30830484 +1 -1.86935833 +1 -0.0540 C( 410 TYR 29) -10.22812302 +1 -2.63982848 +1 -1.55321884 +1 0.4504 O( 411 TYR 29) -10.63649210 +1 -3.77373386 +1 -1.54733887 +1 -0.3276 H( 412 TYR* 29) -7.18707299 +1 3.42772901 +1 -1.24011856 +1 0.3283 H( 413 TYR* 29) -9.63791447 +1 2.58860761 +1 0.09333818 +1 0.2057 H( 414 TYR 29) -9.30658164 +1 2.06996436 +1 -2.21612148 +1 0.2816 H( 415 TYR 29) -7.66496921 +1 1.47607896 +1 -2.00271845 +1 0.2236 H( 416 TYR 29) -11.26224804 +1 0.65883191 +1 -0.98137256 +1 0.2528 H( 417 TYR 29) -7.30804015 +1 -0.79943144 +1 -2.09252088 +1 0.2125 H( 418 TYR 29) -12.16068304 +1 -1.67373904 +1 -1.03046221 +1 0.2279 H( 419 TYR 29) -8.15805949 +1 -3.16841922 +1 -2.12277049 +1 0.2022 N( 420 THR* 30) -6.82744095 +1 1.09201272 +1 1.18826722 +1 -0.4275 C( 421 THR* 30) -6.32267187 +1 0.08567803 +1 2.13268109 +1 -0.1608 C( 422 THR* 30) -5.73353314 +1 0.63688413 +1 3.44032115 +1 0.5780 O( 423 THR* 30) -5.57219687 +1 -0.12545517 +1 4.39012457 +1 -0.6209 C( 424 THR 30) -5.20269366 +1 -0.77779328 +1 1.47040096 +1 0.2380 O( 425 THR 30) -4.09682890 +1 0.05289843 +1 1.10729463 +1 -0.6036 C( 426 THR 30) -5.75086865 +1 -1.53159213 +1 0.27577136 +1 -0.5778 H( 427 THR* 30) -6.12311820 +1 1.56479756 +1 0.60033982 +1 0.3195 H( 428 THR* 30) -7.16989285 +1 -0.59998423 +1 2.43021310 +1 0.2132 H( 429 THR 30) -4.76969937 +1 -1.46033845 +1 2.23971864 +1 0.1589 H( 430 THR 30) -4.17638029 +1 0.36571047 +1 0.16460289 +1 0.3484 H( 431 THR 30) -6.63758428 +1 -2.11645786 +1 0.53656215 +1 0.1771 H( 432 THR 30) -6.01737895 +1 -0.85082688 +1 -0.54189466 +1 0.1752 H( 433 THR 30) -4.99564570 +1 -2.22511001 +1 -0.10427222 +1 0.1884 N( 434 GLY* 31) -5.39973777 +1 1.97384122 +1 3.49661730 +1 -0.4396 C( 435 GLY* 31) -4.54011646 +1 2.47854654 +1 4.57423102 +1 -0.2419 C( 436 GLY* 31) -3.03895684 +1 2.37869452 +1 4.31654013 +1 0.5931 O( 437 GLY* 31) -2.23655948 +1 2.84889131 +1 5.12151601 +1 -0.6253 H( 438 GLY* 31) -5.45186019 +1 2.56912324 +1 2.65657602 +1 0.3204 H( 439 GLY* 31) -4.78864140 +1 3.55413456 +1 4.75122664 +1 0.2104 H( 440 GLY* 31) -4.76986650 +1 1.94551345 +1 5.52993183 +1 0.2118 N( 441 CYS* 32) -2.60743139 +1 1.67742121 +1 3.19781399 +1 -0.4643 C( 442 CYS* 32) -1.19992139 +1 1.78550160 +1 2.77604528 +1 -0.0151 C( 443 CYS* 32) -0.91369142 +1 3.24480762 +1 2.32276502 +1 0.5561 O( 444 CYS* 32) -1.78292787 +1 4.07728268 +1 2.09867443 +1 -0.6031 C( 445 CYS 32) -0.89678263 +1 0.83421335 +1 1.62634296 +1 -0.3469 S( 446 CYS 32) -1.28786361 +1 -0.88047221 +1 2.05086309 +1 -0.0050 H( 447 CYS* 32) -3.27046867 +1 1.40370099 +1 2.45840642 +1 0.3117 H( 448 CYS* 32) -0.53937844 +1 1.56013008 +1 3.66131155 +1 0.1824 H( 449 CYS 32) -1.49456856 +1 1.08331004 +1 0.72696739 +1 0.1851 H( 450 CYS 32) 0.16735901 +1 0.92337114 +1 1.32317644 +1 0.2016 N( 451 ILE* 33) 0.42543317 +1 3.51274225 +1 2.14878936 +1 -0.4644 C( 452 ILE* 33) 0.89997510 +1 4.87610648 +1 1.88364550 +1 -0.0978 C( 453 ILE* 33) 1.96770929 +1 4.75346275 +1 0.79013976 +1 0.5782 O( 454 ILE* 33) 2.61177913 +1 3.73331496 +1 0.54640461 +1 -0.6361 C( 455 ILE 33) 1.48623808 +1 5.58973411 +1 3.13791324 +1 -0.0416 C( 456 ILE 33) 2.72668897 +1 4.86245968 +1 3.68043087 +1 -0.2680 C( 457 ILE 33) 0.39355902 +1 5.72731711 +1 4.19269566 +1 -0.4945 C( 458 ILE 33) 3.42679544 +1 5.65992447 +1 4.77353483 +1 -0.4618 H( 459 ILE* 33) 1.15950584 +1 2.82632449 +1 2.37599882 +1 0.3219 H( 460 ILE* 33) 0.03413550 +1 5.50100327 +1 1.51920828 +1 0.1977 H( 461 ILE 33) 1.79173586 +1 6.61441102 +1 2.81163668 +1 0.1378 H( 462 ILE 33) 2.42881012 +1 3.87039478 +1 4.07169191 +1 0.1492 H( 463 ILE 33) 3.43858307 +1 4.67966316 +1 2.85490076 +1 0.1296 H( 464 ILE 33) -0.09118509 +1 4.76996724 +1 4.41326980 +1 0.1681 H( 465 ILE 33) 0.80704328 +1 6.08905397 +1 5.13971816 +1 0.1681 H( 466 ILE 33) -0.38387935 +1 6.42712465 +1 3.87594908 +1 0.1579 H( 467 ILE 33) 3.55826992 +1 6.70779631 +1 4.48465801 +1 0.1570 H( 468 ILE 33) 2.85295945 +1 5.64710317 +1 5.70789244 +1 0.1606 H( 469 ILE 33) 4.41669723 +1 5.25226825 +1 4.98714144 +1 0.1416 N( 470 ILE* 34) 2.14495475 +1 5.91784086 +1 0.07807343 +1 -0.4627 C( 471 ILE* 34) 3.22576765 +1 6.05567525 +1 -0.90839636 +1 -0.0936 C( 472 ILE* 34) 4.19831832 +1 7.08342033 +1 -0.31073661 +1 0.5721 O( 473 ILE* 34) 3.83003626 +1 8.16937977 +1 0.13763054 +1 -0.6505 C( 474 ILE 34) 2.71066482 +1 6.61210626 +1 -2.25740665 +1 -0.0416 C( 475 ILE 34) 1.61100019 +1 5.70335567 +1 -2.82581841 +1 -0.2479 C( 476 ILE 34) 3.87946173 +1 6.73290271 +1 -3.23357541 +1 -0.5033 C( 477 ILE 34) 0.93338083 +1 6.37540723 +1 -4.01074118 +1 -0.4647 H( 478 ILE* 34) 1.64881853 +1 6.78127105 +1 0.31931086 +1 0.3138 H( 479 ILE* 34) 3.72113901 +1 5.05747978 +1 -1.07555023 +1 0.2001 H( 480 ILE 34) 2.28319113 +1 7.62716965 +1 -2.07286760 +1 0.1438 H( 481 ILE 34) 2.04430392 +1 4.73365418 +1 -3.13301679 +1 0.1397 H( 482 ILE 34) 0.85710069 +1 5.47669775 +1 -2.05161572 +1 0.1329 H( 483 ILE 34) 3.58502164 +1 7.33021812 +1 -4.10378187 +1 0.1714 H( 484 ILE 34) 4.19492965 +1 5.75359728 +1 -3.60510912 +1 0.1617 H( 485 ILE 34) 4.75057591 +1 7.22327542 +1 -2.79483778 +1 0.1568 H( 486 ILE 34) 1.64690464 +1 6.56537661 +1 -4.82046582 +1 0.1611 H( 487 ILE 34) 0.14140626 +1 5.74479250 +1 -4.40892508 +1 0.1383 H( 488 ILE 34) 0.49848748 +1 7.33773542 +1 -3.72390603 +1 0.1552 N( 489 ILE* 35) 5.51362627 +1 6.69781957 +1 -0.33501724 +1 -0.4483 C( 490 ILE* 35) 6.57335896 +1 7.61737002 +1 0.08986661 +1 -0.0963 C( 491 ILE* 35) 7.54473980 +1 7.73340551 +1 -1.08909962 +1 0.5690 O( 492 ILE* 35) 7.71463127 +1 6.84195456 +1 -1.92134721 +1 -0.6496 C( 493 ILE 35) 7.30637283 +1 7.13635957 +1 1.37281507 +1 -0.0337 C( 494 ILE 35) 7.96737918 +1 5.76484827 +1 1.16738103 +1 -0.2714 C( 495 ILE 35) 6.31206838 +1 7.13053734 +1 2.53218301 +1 -0.4903 C( 496 ILE 35) 8.88940784 +1 5.39572991 +1 2.32133801 +1 -0.4525 H( 497 ILE* 35) 5.81943296 +1 5.80084567 +1 -0.73890876 +1 0.3239 H( 498 ILE* 35) 6.10405924 +1 8.61837481 +1 0.31848971 +1 0.1931 H( 499 ILE 35) 8.09879912 +1 7.89262856 +1 1.59068907 +1 0.1330 H( 500 ILE 35) 7.18633855 +1 4.99081457 +1 1.05531255 +1 0.1449 H( 501 ILE 35) 8.55070386 +1 5.76034669 +1 0.22440806 +1 0.1443 H( 502 ILE 35) 5.84804958 +1 8.11199128 +1 2.67088883 +1 0.1610 H( 503 ILE 35) 5.50625501 +1 6.40740036 +1 2.37256272 +1 0.1605 H( 504 ILE 35) 6.80801249 +1 6.86399132 +1 3.47014849 +1 0.1633 H( 505 ILE 35) 8.34043512 +1 5.32345158 +1 3.26605256 +1 0.1519 H( 506 ILE 35) 9.36410604 +1 4.42714358 +1 2.14206865 +1 0.1489 H( 507 ILE 35) 9.68060334 +1 6.13727533 +1 2.45713802 +1 0.1492 N( 508 PRO* 36) 8.28442119 +1 8.89067439 +1 -1.15170297 +1 -0.3979 C( 509 PRO* 36) 9.27598873 +1 9.11647077 +1 -2.23465713 +1 -0.0287 C( 510 PRO* 36) 10.58127173 +1 8.34563376 +1 -1.97793287 +1 0.5771 O( 511 PRO* 36) 11.32635066 +1 8.04525959 +1 -2.91058509 +1 -0.6565 C( 512 PRO 36) 9.50814762 +1 10.63495973 +1 -2.23649358 +1 -0.2811 C( 513 PRO 36) 9.03776844 +1 11.14603158 +1 -0.86654849 +1 -0.2795 C( 514 PRO 36) 8.01707369 +1 10.12661907 +1 -0.35410213 +1 -0.0953 H( 515 PRO* 36) 8.87538353 +1 8.74168360 +1 -3.21120275 +1 0.1890 H( 516 PRO 36) 10.55607208 +1 10.90299329 +1 -2.43049672 +1 0.1698 H( 517 PRO 36) 8.92107809 +1 11.09585610 +1 -3.04955333 +1 0.1706 H( 518 PRO 36) 9.88293078 +1 11.22368316 +1 -0.16527325 +1 0.1610 H( 519 PRO 36) 8.59825903 +1 12.15343959 +1 -0.93462579 +1 0.1678 H( 520 PRO 36) 8.13997899 +1 9.93073539 +1 0.72974599 +1 0.1570 H( 521 PRO 36) 6.97131621 +1 10.46115574 +1 -0.51293126 +1 0.1559 N( 522 GLY* 37) 10.90508930 +1 8.08650168 +1 -0.66333546 +1 -0.4006 C( 523 GLY* 37) 12.05308950 +1 7.25064587 +1 -0.31794133 +1 -0.2587 C( 524 GLY* 37) 11.73194350 +1 5.76651975 +1 -0.44576351 +1 0.6062 O( 525 GLY* 37) 10.72363802 +1 5.30373606 +1 -0.97187605 +1 -0.6155 H( 526 GLY* 37) 10.24896839 +1 8.27032066 +1 0.09475758 +1 0.2990 H( 527 GLY* 37) 12.92376229 +1 7.49787746 +1 -0.98013417 +1 0.2224 H( 528 GLY* 37) 12.38663347 +1 7.50991727 +1 0.71783418 +1 0.2122 N( 529 ALA* 38) 12.68769853 +1 4.95140503 +1 0.14125663 +1 -0.5162 C( 530 ALA* 38) 12.63204327 +1 3.47964219 +1 0.03759589 +1 0.0131 C( 531 ALA* 38) 12.52155984 +1 2.81976550 +1 1.42780236 +1 0.5619 O( 532 ALA* 38) 12.44411620 +1 1.59957663 +1 1.54527619 +1 -0.6279 C( 533 ALA 38) 13.88505612 +1 2.95324269 +1 -0.64583485 +1 -0.5174 H( 534 ALA* 38) 13.57679639 +1 5.34412887 +1 0.47639261 +1 0.3218 H( 535 ALA* 38) 11.71836193 +1 3.17498402 +1 -0.54604179 +1 0.1806 H( 536 ALA 38) 14.80687172 +1 3.27936788 +1 -0.15093786 +1 0.1821 H( 537 ALA 38) 13.89776875 +1 1.85673646 +1 -0.66459549 +1 0.1894 H( 538 ALA 38) 13.94233033 +1 3.30009254 +1 -1.68499485 +1 0.1878 N( 539 THR* 39) 12.49960520 +1 3.65322232 +1 2.52931242 +1 -0.4432 C( 540 THR* 39) 12.59867970 +1 3.11777134 +1 3.89251380 +1 -0.1675 C( 541 THR* 39) 11.25194027 +1 3.37386284 +1 4.58319909 +1 0.5870 O( 542 THR* 39) 10.90705386 +1 4.47522928 +1 4.99907060 +1 -0.6195 C( 543 THR 39) 13.71389629 +1 3.83909662 +1 4.70517154 +1 0.2266 O( 544 THR 39) 14.90790635 +1 3.90743561 +1 3.92666997 +1 -0.6011 C( 545 THR 39) 13.95926847 +1 3.11500632 +1 6.01417046 +1 -0.5763 H( 546 THR* 39) 12.57230354 +1 4.66785137 +1 2.44820551 +1 0.3067 H( 547 THR* 39) 12.83184847 +1 2.01759179 +1 3.84516719 +1 0.2056 H( 548 THR 39) 13.45227913 +1 4.91186309 +1 4.86006440 +1 0.1585 H( 549 THR 39) 15.12622760 +1 3.04126419 +1 3.51248999 +1 0.3470 H( 550 THR 39) 14.23436584 +1 2.06436098 +1 5.87106190 +1 0.1851 H( 551 THR 39) 14.77870540 +1 3.58196663 +1 6.57425382 +1 0.1908 H( 552 THR 39) 13.07714977 +1 3.13374416 +1 6.66500962 +1 0.1824 N( 553 CYS* 40) 10.45283961 +1 2.25782350 +1 4.69315629 +1 -0.4549 C( 554 CYS* 40) 9.14302836 +1 2.34939319 +1 5.36130112 +1 -0.0124 C( 555 CYS* 40) 9.38143823 +1 2.42066609 +1 6.88872352 +1 0.5647 O( 556 CYS* 40) 10.23917242 +1 1.75015387 +1 7.46145923 +1 -0.6431 C( 557 CYS 40) 8.28747607 +1 1.13490493 +1 5.04946959 +1 -0.3651 S( 558 CYS 40) 7.88276103 +1 1.07121925 +1 3.29422896 +1 -0.0489 H( 559 CYS* 40) 10.76035608 +1 1.33446539 +1 4.38342382 +1 0.3160 H( 560 CYS* 40) 8.64382942 +1 3.29563078 +1 5.00607254 +1 0.1851 H( 561 CYS 40) 8.81161044 +1 0.18659498 +1 5.30049372 +1 0.2107 H( 562 CYS 40) 7.36472581 +1 1.11460605 +1 5.67649512 +1 0.2197 N( 563 PRO* 41) 8.59210661 +1 3.30333096 +1 7.58125072 +1 -0.3631 C( 564 PRO* 41) 8.70476821 +1 3.47454153 +1 9.05237031 +1 -0.0307 C( 565 PRO* 41) 8.06989841 +1 2.26811107 +1 9.76700947 +1 0.5575 O( 566 PRO* 41) 7.34061984 +1 1.44081995 +1 9.23174783 +1 -0.5952 C( 567 PRO 41) 7.92012080 +1 4.77163558 +1 9.32194037 +1 -0.2794 C( 568 PRO 41) 6.82142757 +1 4.76051583 +1 8.24880394 +1 -0.2779 C( 569 PRO 41) 7.51826247 +1 4.17740997 +1 7.01174784 +1 -0.0853 H( 570 PRO* 41) 9.78183066 +1 3.55114518 +1 9.34209920 +1 0.1860 H( 571 PRO 41) 7.51300407 +1 4.84771022 +1 10.33650481 +1 0.1694 H( 572 PRO 41) 8.58269754 +1 5.64639010 +1 9.18661942 +1 0.1714 H( 573 PRO 41) 5.99110813 +1 4.11128489 +1 8.57320075 +1 0.1567 H( 574 PRO 41) 6.39892929 +1 5.75671142 +1 8.06630629 +1 0.1648 H( 575 PRO 41) 6.82869156 +1 3.60140068 +1 6.37189240 +1 0.1356 H( 576 PRO 41) 7.98838956 +1 4.97133578 +1 6.39345237 +1 0.1536 N( 577 GLY* 42) 8.36125547 +1 2.20283995 +1 11.12020330 +1 -0.4653 C( 578 GLY* 42) 7.98137244 +1 1.03015628 +1 11.92081327 +1 -0.2352 C( 579 GLY* 42) 6.48186585 +1 0.82005954 +1 12.09224231 +1 0.6074 O( 580 GLY* 42) 6.04511099 +1 -0.28771425 +1 12.41722391 +1 -0.6691 H( 581 GLY* 42) 8.97225259 +1 2.88385139 +1 11.57610726 +1 0.3177 H( 582 GLY* 42) 8.39742455 +1 0.09927155 +1 11.45926909 +1 0.2010 H( 583 GLY* 42) 8.44907631 +1 1.10684676 +1 12.93316557 +1 0.2111 N( 584 ASP* 43) 5.64188406 +1 1.89868846 +1 11.91772560 +1 -0.4850 C( 585 ASP* 43) 4.17494110 +1 1.73400655 +1 11.95934034 +1 0.0238 C( 586 ASP* 43) 3.54833293 +1 1.50138673 +1 10.56280944 +1 0.5730 O( 587 ASP* 43) 2.34312307 +1 1.29139740 +1 10.44254471 +1 -0.6359 C( 588 ASP 43) 3.52009614 +1 2.91752073 +1 12.66007932 +1 -0.4998 C( 589 ASP 43) 3.83505035 +1 4.28592176 +1 12.06694355 +1 0.7836 O( 590 ASP 43) 4.85028444 +1 4.43512878 +1 11.34847817 +1 -0.7952 O( 591 ASP 43) 3.06565575 +1 5.22803703 +1 12.39088378 +1 -0.8588 H( 592 ASP* 43) 5.97744194 +1 2.83296835 +1 11.61843693 +1 0.3296 H( 593 ASP* 43) 3.94163200 +1 0.79484692 +1 12.54191753 +1 0.1867 H( 594 ASP 43) 2.42272283 +1 2.77173668 +1 12.69382926 +1 0.2011 H( 595 ASP 43) 3.82922569 +1 2.92759052 +1 13.72717586 +1 0.2037 N( 596 TYR* 44) 4.40795487 +1 1.41569413 +1 9.48824470 +1 -0.4882 C( 597 TYR* 44) 3.96063285 +1 0.98855923 +1 8.14829701 +1 -0.0190 C( 598 TYR* 44) 5.00198581 +1 -0.04767503 +1 7.65243911 +1 0.5822 O( 599 TYR* 44) 5.64585228 +1 0.07014834 +1 6.62133421 +1 -0.5812 C( 600 TYR 44) 3.87608628 +1 2.15929341 +1 7.15898377 +1 -0.3102 C( 601 TYR 44) 2.70445368 +1 3.04643564 +1 7.45938865 +1 -0.0084 C( 602 TYR 44) 2.82384038 +1 4.09239434 +1 8.38770217 +1 -0.1002 C( 603 TYR 44) 1.47668609 +1 2.81404882 +1 6.82142460 +1 -0.1221 C( 604 TYR 44) 1.72823961 +1 4.90301561 +1 8.68139395 +1 -0.2755 C( 605 TYR 44) 0.36732321 +1 3.60801164 +1 7.10609066 +1 -0.2487 C( 606 TYR 44) 0.51344548 +1 4.63867475 +1 8.03918691 +1 0.2812 O( 607 TYR 44) -0.59371385 +1 5.44746309 +1 8.26453433 +1 -0.5697 H( 608 TYR* 44) 5.41376642 +1 1.62491572 +1 9.57427756 +1 0.3180 H( 609 TYR* 44) 2.94844625 +1 0.49751787 +1 8.22521355 +1 0.1832 H( 610 TYR 44) 4.82305863 +1 2.73189439 +1 7.17073970 +1 0.1639 H( 611 TYR 44) 3.80227178 +1 1.73827104 +1 6.13462414 +1 0.1601 H( 612 TYR 44) 3.77128766 +1 4.26587715 +1 8.89994995 +1 0.1674 H( 613 TYR 44) 1.38075881 +1 2.00297024 +1 6.10537465 +1 0.1468 H( 614 TYR 44) 1.81631266 +1 5.71829724 +1 9.39194735 +1 0.1787 H( 615 TYR 44) -0.59255867 +1 3.44106082 +1 6.61920842 +1 0.1920 H( 616 TYR 44) -0.90449852 +1 5.35631996 +1 9.20404105 +1 0.3660 N( 617 ALA* 45) 5.09278129 +1 -1.15117831 +1 8.49204801 +1 -0.5007 C( 618 ALA* 45) 6.19907410 +1 -2.12833597 +1 8.42151092 +1 0.0280 C( 619 ALA* 45) 5.92808520 +1 -3.25400728 +1 7.40222326 +1 0.5757 O( 620 ALA* 45) 6.81887956 +1 -4.06918946 +1 7.13466193 +1 -0.6957 C( 621 ALA 45) 6.38307276 +1 -2.75142044 +1 9.80018844 +1 -0.5175 H( 622 ALA* 45) 4.55438654 +1 -1.17252098 +1 9.36195242 +1 0.2977 H( 623 ALA* 45) 7.13876420 +1 -1.60560161 +1 8.09708121 +1 0.1824 H( 624 ALA 45) 5.44851825 +1 -3.15144500 +1 10.21109785 +1 0.1778 H( 625 ALA 45) 7.09796241 +1 -3.58101398 +1 9.77470331 +1 0.1881 H( 626 ALA 45) 6.75748319 +1 -2.00979009 +1 10.51878948 +1 0.1862 N( 627 ASN* 46) 4.67119670 +1 -3.34808861 +1 6.86539274 +1 -0.4411 C( 628 ASN* 46) 4.27165792 +1 -4.44704437 +1 5.97174088 +1 -0.0351 C( 629 ASN* 46) 3.99941712 +1 -3.95940460 +1 4.52475860 +1 0.6982 O( 630 ASN* 46) 4.45575815 +1 -2.85904600 +1 4.13011458 +1 -0.7712 C( 631 ASN 46) 3.01642053 +1 -5.10838184 +1 6.56310731 +1 -0.4455 C( 632 ASN 46) 3.33664530 +1 -5.67872410 +1 7.92351504 +1 0.6498 O( 633 ASN 46) 4.14898504 +1 -6.58743165 +1 8.10070323 +1 -0.6576 N( 634 ASN 46) 2.63915551 +1 -5.16443758 +1 8.99787040 +1 -0.5715 O( 635 ASN 46) 3.34283369 +1 -4.73664105 +1 3.78779157 +1 -0.7700 H( 636 ASN* 46) 3.97350801 +1 -2.60501356 +1 7.00009882 +1 0.3207 H( 637 ASN* 46) 5.09842293 +1 -5.20833703 +1 5.92713716 +1 0.1903 H( 638 ASN 46) 2.17476792 +1 -4.39015834 +1 6.58278342 +1 0.1886 H( 639 ASN 46) 2.67972718 +1 -5.92164198 +1 5.88463436 +1 0.2125 H( 640 ASN 46) 2.85124438 +1 -5.46227075 +1 9.94413787 +1 0.3046 H( 641 ASN 46) 2.08259406 +1 -4.32736289 +1 8.92916470 +1 0.2745