SUMMARY OF PM6 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Wed May 16 13:46:37 2012 No. of days left = 96 Empirical Formula: C202 H314 N55 O64 S6 = 641 atoms GNORM=5 EPS=78.4 OPT OPT PM6 PDBOUT geo_ref="Crambin_(solvated)_(1CBN).mop"0 SETUP PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -3230.39569 KCAL/MOL = -13515.97558 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -3230.39569 KCAL/MOL = -13515.97558 KJ/MOL TOTAL DISTORTION = 395.80048 Angstroms AVERAGE DISTORTION = 0.61747 Angstroms per atom (all atoms) RMS DISTORTION = 0.69465 Angstroms per atom (all atoms) TOTAL ENERGY = -58628.83991 EV ELECTRONIC ENERGY = -2430120.91653 EV CORE-CORE REPULSION = 2372598.58890 EV DIELECTRIC ENERGY = -15.80762 EV GRADIENT NORM = 8.66915 DIPOLE = 43.92525 DEBYE NO. OF FILLED LEVELS = 908 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 4729.393 COSMO AREA = 2252.55 SQUARE ANGSTROMS COSMO VOLUME = 5491.82 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 583 H 282 31.30919 H 516 H 109 27.75287 H 537 H 398 18.28282 SCF CALCULATIONS = 375 COMPUTATION TIME = 4 HOURS 30 MINUTES AND 44.319 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 OPT OPT PM6 PDBOUT geo_ref="Crambin_(solvated)_(1CBN).mop"0 SETUP PL MOZYME CHARGE=1 Crambin (Solvated) (1CBN) N( 1 THR* 1) 8.01130416 +1 4.50511099 +1 -2.92302792 +1 -0.0601 C( 2 THR* 1) 7.81893255 +1 3.20658186 +1 -2.16811879 +1 -0.2934 C( 3 THR* 1) 6.42041803 +1 3.22921881 +1 -1.54365309 +1 0.5750 O( 4 THR* 1) 5.84320803 +1 4.30650508 +1 -1.39399946 +1 -0.6121 C( 5 THR 1) 8.95012005 +1 3.07429059 +1 -1.09616288 +1 0.2576 O( 6 THR 1) 10.14363718 +1 3.23578786 +1 -1.87755782 +1 -0.6398 C( 7 THR 1) 8.97792880 +1 1.71454329 +1 -0.43735957 +1 -0.5808 H( 8 THR* 1) 7.92431679 +1 2.34989084 +1 -2.90374438 +1 0.2495 H( 9 THR 1) 8.88647015 +1 3.90330701 +1 -0.35031473 +1 0.1363 H( 10 THR 1) 10.75403606 +1 3.93221395 +1 -1.44454917 +1 0.3641 H( 11 THR 1) 8.99179827 +1 0.88909576 +1 -1.16166529 +1 0.1898 H( 12 THR 1) 9.90119323 +1 1.60774884 +1 0.16775329 +1 0.2118 H( 13 THR 1) 8.13996450 +1 1.55298974 +1 0.25448746 +1 0.1878 H( 14 THR* 1) 7.48574839 +1 4.49873228 +1 -3.81459452 +1 0.2924 H( 15 THR* 1) 7.68990458 +1 5.33187647 +1 -2.35460191 +1 0.2912 H( 16 THR* 1) 9.01974035 +1 4.63462230 +1 -3.15588616 +1 0.2927 N( 17 THR* 2) 5.84855660 +1 2.02547853 +1 -1.21868520 +1 -0.4028 C( 18 THR* 2) 4.54959510 +1 1.98622841 +1 -0.52052191 +1 -0.1799 C( 19 THR* 2) 4.76262639 +1 1.30875736 +1 0.84785199 +1 0.6018 O( 20 THR* 2) 5.62818676 +1 0.46861018 +1 1.04578999 +1 -0.5898 C( 21 THR 2) 3.46731021 +1 1.20523873 +1 -1.32752996 +1 0.2326 O( 22 THR 2) 3.91561523 +1 -0.14313005 +1 -1.54600348 +1 -0.6219 C( 23 THR 2) 3.11343432 +1 1.87782014 +1 -2.63162874 +1 -0.5601 H( 24 THR* 2) 6.35217000 +1 1.13242475 +1 -1.29878519 +1 0.3180 H( 25 THR* 2) 4.16738582 +1 3.05513019 +1 -0.37691714 +1 0.2382 H( 26 THR 2) 2.56777227 +1 1.05187163 +1 -0.67974463 +1 0.1407 H( 27 THR 2) 4.56245930 +1 -0.19881727 +1 -2.29640432 +1 0.3615 H( 28 THR 2) 2.58361046 +1 2.83256632 +1 -2.49799920 +1 0.1920 H( 29 THR 2) 3.97831145 +1 2.12521946 +1 -3.26619098 +1 0.1972 H( 30 THR 2) 2.45936580 +1 1.24569482 +1 -3.24885308 +1 0.1830 N( 31 CYS* 3) 3.80213636 +1 1.63713758 +1 1.80731024 +1 -0.5009 C( 32 CYS* 3) 4.02417992 +1 1.20250457 +1 3.20675076 +1 -0.0110 C( 33 CYS* 3) 2.62702839 +1 1.11465908 +1 3.86529900 +1 0.5657 O( 34 CYS* 3) 1.92533653 +1 2.10966313 +1 4.07466339 +1 -0.6465 C( 35 CYS 3) 4.87590082 +1 2.20753713 +1 3.97472707 +1 -0.3956 S( 36 CYS 3) 6.43345411 +1 2.50622635 +1 3.12599266 +1 -0.0410 H( 37 CYS* 3) 3.27173805 +1 2.52851477 +1 1.70220154 +1 0.3187 H( 38 CYS* 3) 4.52855127 +1 0.18592579 +1 3.20015839 +1 0.2046 H( 39 CYS 3) 4.36983662 +1 3.19760909 +1 4.05917714 +1 0.2003 H( 40 CYS 3) 5.04658238 +1 1.86150804 +1 5.02587281 +1 0.2252 N( 41 CYS* 4) 2.20793651 +1 -0.13933822 +1 4.23500851 +1 -0.4587 C( 42 CYS* 4) 0.87456373 +1 -0.35951891 +1 4.83194902 +1 -0.0183 C( 43 CYS* 4) 1.08395388 +1 -0.73130840 +1 6.32021501 +1 0.5373 O( 44 CYS* 4) 2.14776155 +1 -1.18989012 +1 6.73391930 +1 -0.6093 C( 45 CYS 4) 0.16399302 +1 -1.52415589 +1 4.14273750 +1 -0.3310 S( 46 CYS 4) 0.07513202 +1 -1.26165486 +1 2.35318993 +1 -0.1656 H( 47 CYS* 4) 2.79828979 +1 -0.98877022 +1 4.06664121 +1 0.3403 H( 48 CYS* 4) 0.26838063 +1 0.59664068 +1 4.75078304 +1 0.1952 H( 49 CYS 4) 0.71913238 +1 -2.48171311 +1 4.27733176 +1 0.1903 H( 50 CYS 4) -0.84341788 +1 -1.69571876 +1 4.57237594 +1 0.1812 N( 51 PRO* 5) 0.00219050 +1 -0.65398132 +1 7.18040400 +1 -0.4010 C( 52 PRO* 5) 0.17269845 +1 -0.97043470 +1 8.62927367 +1 -0.0238 C( 53 PRO* 5) 0.10081569 +1 -2.48985410 +1 8.86560308 +1 0.5752 O( 54 PRO* 5) 0.87618569 +1 -3.04280510 +1 9.64573904 +1 -0.6357 C( 55 PRO 5) -0.96996738 +1 -0.23605729 +1 9.35144917 +1 -0.2872 C( 56 PRO 5) -2.00594792 +1 0.12114233 +1 8.27257178 +1 -0.2766 C( 57 PRO 5) -1.25442352 +1 0.11969715 +1 6.93355842 +1 -0.1072 H( 58 PRO* 5) 1.19183538 +1 -0.63598327 +1 8.99682430 +1 0.2051 H( 59 PRO 5) -1.41820360 +1 -0.83802995 +1 10.16378314 +1 0.1742 H( 60 PRO 5) -0.58291644 +1 0.67988913 +1 9.84148297 +1 0.1717 H( 61 PRO 5) -2.84238589 +1 -0.60172087 +1 8.26864046 +1 0.1541 H( 62 PRO 5) -2.46315625 +1 1.11025564 +1 8.46916263 +1 0.1693 H( 63 PRO 5) -1.84180349 +1 -0.35333638 +1 6.12174015 +1 0.1396 H( 64 PRO 5) -1.00878233 +1 1.16603502 +1 6.61666265 +1 0.1853 N( 65 SER* 6) -0.88230697 +1 -3.22090363 +1 8.21736653 +1 -0.4430 C( 66 SER* 6) -0.97539975 +1 -4.68071809 +1 8.38927181 +1 -0.1210 C( 67 SER* 6) -0.74767042 +1 -5.38542584 +1 7.03673792 +1 0.5860 O( 68 SER* 6) -0.85033580 +1 -4.82326489 +1 5.94995429 +1 -0.6238 C( 69 SER 6) -2.34466109 +1 -5.10503061 +1 8.96835717 +1 -0.0208 O( 70 SER 6) -3.34672111 +1 -5.12888357 +1 7.94202954 +1 -0.5924 H( 71 SER* 6) -1.48880856 +1 -2.80395537 +1 7.51255023 +1 0.2926 H( 72 SER* 6) -0.17801803 +1 -5.00566424 +1 9.13610854 +1 0.2259 H( 73 SER 6) -2.30431620 +1 -6.15045809 +1 9.34054166 +1 0.1729 H( 74 SER 6) -2.65182754 +1 -4.44312215 +1 9.80024171 +1 0.1699 H( 75 SER 6) -3.94506787 +1 -4.34321892 +1 8.02975365 +1 0.3517 N( 76 ILE* 7) -0.45653196 +1 -6.73515608 +1 7.15226266 +1 -0.5003 C( 77 ILE* 7) -0.36121263 +1 -7.64167051 +1 5.98377419 +1 -0.0641 C( 78 ILE* 7) -1.72169194 +1 -7.74248002 +1 5.26012015 +1 0.5753 O( 79 ILE* 7) -1.75666210 +1 -7.86055565 +1 4.03264220 +1 -0.6555 C( 80 ILE 7) 0.12165911 +1 -9.05177362 +1 6.44018593 +1 -0.0469 C( 81 ILE 7) 1.61674799 +1 -9.00508443 +1 6.81674292 +1 -0.2584 C( 82 ILE 7) -0.12866410 +1 -10.08154184 +1 5.33846276 +1 -0.5048 C( 83 ILE 7) 1.99232296 +1 -10.14201460 +1 7.76105957 +1 -0.4687 H( 84 ILE* 7) -0.29549593 +1 -7.16639604 +1 8.07298018 +1 0.3204 H( 85 ILE* 7) 0.36421567 +1 -7.21400038 +1 5.23264842 +1 0.1879 H( 86 ILE 7) -0.47251335 +1 -9.35110039 +1 7.34298452 +1 0.1487 H( 87 ILE 7) 2.23930858 +1 -9.05319028 +1 5.90050031 +1 0.1442 H( 88 ILE 7) 1.88343933 +1 -8.03427090 +1 7.28561192 +1 0.1511 H( 89 ILE 7) 0.37394722 +1 -11.03185510 +1 5.57164019 +1 0.1758 H( 90 ILE 7) 0.25176085 +1 -9.75024826 +1 4.36379939 +1 0.1676 H( 91 ILE 7) -1.19260410 +1 -10.31515061 +1 5.21705347 +1 0.1589 H( 92 ILE 7) 1.43396958 +1 -10.09068350 +1 8.70381146 +1 0.1542 H( 93 ILE 7) 1.79143056 +1 -11.12556668 +1 7.31840978 +1 0.1553 H( 94 ILE 7) 3.05947541 +1 -10.11131604 +1 8.01273575 +1 0.1535 N( 95 VAL* 8) -2.87845394 +1 -7.68570741 +1 6.01086486 +1 -0.4609 C( 96 VAL* 8) -4.22396636 +1 -7.66010778 +1 5.38880723 +1 -0.0750 C( 97 VAL* 8) -4.37625433 +1 -6.41500476 +1 4.48743826 +1 0.5718 O( 98 VAL* 8) -4.84029144 +1 -6.50555699 +1 3.35280922 +1 -0.6225 C( 99 VAL 8) -5.33129331 +1 -7.68481177 +1 6.48535276 +1 0.0025 C( 100 VAL 8) -6.69973032 +1 -7.45118402 +1 5.84424140 +1 -0.5141 C( 101 VAL 8) -5.30552058 +1 -9.02018043 +1 7.22908210 +1 -0.5093 H( 102 VAL* 8) -2.85182883 +1 -7.54183205 +1 7.02597800 +1 0.3024 H( 103 VAL* 8) -4.33488951 +1 -8.56041916 +1 4.71745413 +1 0.1922 H( 104 VAL 8) -5.12788175 +1 -6.85576128 +1 7.21502478 +1 0.1394 H( 105 VAL 8) -6.91162481 +1 -8.17089402 +1 5.04276727 +1 0.1709 H( 106 VAL 8) -7.50448304 +1 -7.56181293 +1 6.58492551 +1 0.1757 H( 107 VAL 8) -6.79931905 +1 -6.44616622 +1 5.41783342 +1 0.1604 H( 108 VAL 8) -4.34781763 +1 -9.21150046 +1 7.72576690 +1 0.1610 H( 109 VAL 8) -6.07935346 +1 -9.04971430 +1 8.00899562 +1 0.1722 H( 110 VAL 8) -5.49779269 +1 -9.86831110 +1 6.55915477 +1 0.1694 N( 111 ALA* 9) -3.96564356 +1 -5.19578033 +1 5.00408901 +1 -0.4964 C( 112 ALA* 9) -4.02236347 +1 -3.96184716 +1 4.18468662 +1 0.0323 C( 113 ALA* 9) -3.15988849 +1 -4.12539231 +1 2.90879520 +1 0.5566 O( 114 ALA* 9) -3.63777794 +1 -3.84758651 +1 1.80825032 +1 -0.6395 C( 115 ALA 9) -3.56738100 +1 -2.74711337 +1 4.97858675 +1 -0.5183 H( 116 ALA* 9) -3.48914196 +1 -5.12843861 +1 5.91760624 +1 0.3131 H( 117 ALA* 9) -5.08703681 +1 -3.81971123 +1 3.83028662 +1 0.1787 H( 118 ALA 9) -2.51749174 +1 -2.81608507 +1 5.29262778 +1 0.1679 H( 119 ALA 9) -3.69318410 +1 -1.81695313 +1 4.39072057 +1 0.1876 H( 120 ALA 9) -4.18196449 +1 -2.60068898 +1 5.88240633 +1 0.1941 N( 121 ARG* 10) -1.87930787 +1 -4.62235795 +1 3.04537518 +1 -0.4776 C( 122 ARG* 10) -1.05306558 +1 -4.91588134 +1 1.85084203 +1 -0.0159 C( 123 ARG* 10) -1.80995332 +1 -5.84034804 +1 0.86682208 +1 0.5714 O( 124 ARG* 10) -1.82470281 +1 -5.56962126 +1 -0.33404224 +1 -0.6511 C( 125 ARG 10) 0.28023410 +1 -5.57406602 +1 2.23449300 +1 -0.3040 C( 126 ARG 10) 1.07175130 +1 -6.03790869 +1 1.00502741 +1 -0.2774 C( 127 ARG 10) 1.37213431 +1 -4.92482826 +1 -0.00599829 +1 -0.0972 N( 128 ARG 10) 2.40934698 +1 -4.02054334 +1 0.55809752 +1 -0.4453 C( 129 ARG 10) 2.78816450 +1 -2.85103836 +1 -0.04253306 +1 0.5236 N( 130 ARG 10) 2.27519506 +1 -2.45185663 +1 -1.26707429 +1 -0.4960 N( 131 ARG 10) 3.76242590 +1 -2.08751699 +1 0.59237651 +1 -0.5504 H( 132 ARG* 10) -1.47839637 +1 -4.84648079 +1 3.96921573 +1 0.3191 H( 133 ARG* 10) -0.86471859 +1 -3.94396656 +1 1.30198552 +1 0.1875 H( 134 ARG 10) 0.89842514 +1 -4.86147728 +1 2.82939807 +1 0.1826 H( 135 ARG 10) 0.10489646 +1 -6.44770312 +1 2.90138955 +1 0.1667 H( 136 ARG 10) 2.01968465 +1 -6.50983415 +1 1.34914737 +1 0.1726 H( 137 ARG 10) 0.53146297 +1 -6.85518020 +1 0.47888389 +1 0.1635 H( 138 ARG 10) 1.74254899 +1 -5.36204305 +1 -0.96760539 +1 0.1638 H( 139 ARG 10) 0.44210410 +1 -4.36346090 +1 -0.26594082 +1 0.1546 H( 140 ARG 10) 2.65305396 +1 -4.16916103 +1 1.59347130 +1 0.3595 H( 141 ARG 10) 1.89629171 +1 -3.15060343 +1 -1.90570122 +1 0.2968 H( 142 ARG 10) 2.71712118 +1 -1.65552529 +1 -1.75076764 +1 0.3108 H( 143 ARG 10) 3.80416579 +1 -2.10894725 +1 1.64031125 +1 0.3332 H( 144 ARG 10) 4.02669767 +1 -1.18639025 +1 0.17494520 +1 0.3046 N( 145 SER* 11) -2.43266945 +1 -6.95134176 +1 1.38583687 +1 -0.4640 C( 146 SER* 11) -3.18616635 +1 -7.92086437 +1 0.56198315 +1 -0.0944 C( 147 SER* 11) -4.23546001 +1 -7.21758522 +1 -0.32662869 +1 0.5822 O( 148 SER* 11) -4.34652837 +1 -7.48362491 +1 -1.51796489 +1 -0.6131 C( 149 SER 11) -3.88736399 +1 -8.95239820 +1 1.47668705 +1 -0.0238 O( 150 SER 11) -2.92026496 +1 -9.79529803 +1 2.10184519 +1 -0.5859 H( 151 SER* 11) -2.43227680 +1 -7.12483624 +1 2.40773074 +1 0.3232 H( 152 SER* 11) -2.46870810 +1 -8.45573784 +1 -0.12802126 +1 0.2002 H( 153 SER 11) -4.51969521 +1 -8.46242172 +1 2.24874939 +1 0.1622 H( 154 SER 11) -4.50444876 +1 -9.65659271 +1 0.87913985 +1 0.1808 H( 155 SER 11) -2.40960209 +1 -9.28800308 +1 2.79660634 +1 0.3467 N( 156 ASN* 12) -5.04415455 +1 -6.28538328 +1 0.29994797 +1 -0.4940 C( 157 ASN* 12) -6.04713717 +1 -5.50270672 +1 -0.45247745 +1 0.0295 C( 158 ASN* 12) -5.40122281 +1 -4.45729687 +1 -1.39841280 +1 0.5495 O( 159 ASN* 12) -5.97425199 +1 -4.13576036 +1 -2.44125325 +1 -0.6406 C( 160 ASN 12) -6.98927472 +1 -4.79131570 +1 0.52500320 +1 -0.4489 C( 161 ASN 12) -7.91937919 +1 -5.79091866 +1 1.18999933 +1 0.6394 O( 162 ASN 12) -8.46539821 +1 -6.70051559 +1 0.55838308 +1 -0.6705 N( 163 ASN 12) -8.15877585 +1 -5.63822563 +1 2.53065746 +1 -0.5342 H( 164 ASN* 12) -4.92204943 +1 -6.05414416 +1 1.30436185 +1 0.3276 H( 165 ASN* 12) -6.63878937 +1 -6.20657218 +1 -1.11843759 +1 0.1999 H( 166 ASN 12) -6.41058912 +1 -4.18936707 +1 1.26198645 +1 0.1982 H( 167 ASN 12) -7.61962159 +1 -4.05560261 +1 -0.02801347 +1 0.2017 H( 168 ASN 12) -8.79624191 +1 -6.26240973 +1 3.01961950 +1 0.3041 H( 169 ASN 12) -7.74028745 +1 -4.91252545 +1 3.09786878 +1 0.2980 N( 170 PHE* 13) -4.19857243 +1 -3.89569942 +1 -1.03252945 +1 -0.4699 C( 171 PHE* 13) -3.41257384 +1 -3.05680997 +1 -1.96842163 +1 0.0063 C( 172 PHE* 13) -3.05403179 +1 -3.84989230 +1 -3.25228632 +1 0.5623 O( 173 PHE* 13) -3.23453864 +1 -3.34562664 +1 -4.35907140 +1 -0.6245 C( 174 PHE 13) -2.12334917 +1 -2.57562552 +1 -1.27895989 +1 -0.3581 C( 175 PHE 13) -1.33121558 +1 -1.66364345 +1 -2.17424560 +1 0.0806 C( 176 PHE 13) -1.55764271 +1 -0.27988197 +1 -2.14079214 +1 -0.2180 C( 177 PHE 13) -0.37118588 +1 -2.19349534 +1 -3.05105839 +1 -0.2074 C( 178 PHE 13) -0.84310907 +1 0.56817570 +1 -2.99211340 +1 -0.1300 C( 179 PHE 13) 0.35050364 +1 -1.34040077 +1 -3.88906204 +1 -0.1189 C( 180 PHE 13) 0.10885159 +1 0.03736552 +1 -3.86662760 +1 -0.1899 H( 181 PHE* 13) -3.70466207 +1 -4.18985070 +1 -0.16529954 +1 0.3295 H( 182 PHE* 13) -4.03673308 +1 -2.17442625 +1 -2.29003924 +1 0.1681 H( 183 PHE 13) -2.37763843 +1 -2.05805950 +1 -0.32387940 +1 0.1924 H( 184 PHE 13) -1.50563747 +1 -3.45314467 +1 -0.96510241 +1 0.1917 H( 185 PHE 13) -2.29058160 +1 0.13074267 +1 -1.44622197 +1 0.1585 H( 186 PHE 13) -0.19236226 +1 -3.27391466 +1 -3.08399870 +1 0.1777 H( 187 PHE 13) -1.03456467 +1 1.64436602 +1 -2.97929283 +1 0.1577 H( 188 PHE 13) 1.10536652 +1 -1.75040311 +1 -4.56321694 +1 0.1604 H( 189 PHE 13) 0.67215098 +1 0.70274143 +1 -4.53235357 +1 0.1516 N( 190 ASN* 14) -2.58073470 +1 -5.13341567 +1 -3.08354289 +1 -0.4816 C( 191 ASN* 14) -2.02873838 +1 -5.92561795 +1 -4.20556923 +1 0.0291 C( 192 ASN* 14) -3.17381461 +1 -6.41917550 +1 -5.12720094 +1 0.5485 O( 193 ASN* 14) -3.06613174 +1 -6.29353094 +1 -6.34634782 +1 -0.6285 C( 194 ASN 14) -1.23208182 +1 -7.11801115 +1 -3.67431910 +1 -0.4718 C( 195 ASN 14) 0.05383863 +1 -6.70079568 +1 -2.99111724 +1 0.6451 O( 196 ASN 14) 0.52876215 +1 -5.56306168 +1 -3.03384167 +1 -0.6554 N( 197 ASN 14) 0.70088205 +1 -7.68942733 +1 -2.28172382 +1 -0.5594 H( 198 ASN* 14) -2.39965784 +1 -5.50971770 +1 -2.13325847 +1 0.3291 H( 199 ASN* 14) -1.36086109 +1 -5.26563907 +1 -4.83882056 +1 0.1912 H( 200 ASN 14) -1.85779850 +1 -7.74406066 +1 -2.99239606 +1 0.2137 H( 201 ASN 14) -0.98252174 +1 -7.80953853 +1 -4.52032909 +1 0.2287 H( 202 ASN 14) 1.60768790 +1 -7.51738203 +1 -1.86170158 +1 0.2943 H( 203 ASN 14) 0.39290049 +1 -8.65509731 +1 -2.26388328 +1 0.3025 N( 204 VAL* 15) -4.29576389 +1 -6.95567087 +1 -4.53535428 +1 -0.4637 C( 205 VAL* 15) -5.49066352 +1 -7.33213918 +1 -5.32733407 +1 -0.0882 C( 206 VAL* 15) -6.01882058 +1 -6.09856512 +1 -6.09851526 +1 0.5756 O( 207 VAL* 15) -6.26978023 +1 -6.14456334 +1 -7.29533718 +1 -0.5935 C( 208 VAL 15) -6.60198541 +1 -7.93036877 +1 -4.41813830 +1 0.0063 C( 209 VAL 15) -7.83345902 +1 -8.25215015 +1 -5.26662143 +1 -0.5152 C( 210 VAL 15) -6.09513406 +1 -9.17906982 +1 -3.69600022 +1 -0.5105 H( 211 VAL* 15) -4.35607464 +1 -7.08183479 +1 -3.51103982 +1 0.3219 H( 212 VAL* 15) -5.18926533 +1 -8.09927021 +1 -6.11429522 +1 0.1932 H( 213 VAL 15) -6.88517450 +1 -7.16590642 +1 -3.64918337 +1 0.1285 H( 214 VAL 15) -7.61807128 +1 -8.99253799 +1 -6.04732855 +1 0.1680 H( 215 VAL 15) -8.63696319 +1 -8.67243790 +1 -4.64661749 +1 0.1726 H( 216 VAL 15) -8.24875296 +1 -7.36585496 +1 -5.76164954 +1 0.1631 H( 217 VAL 15) -5.31327324 +1 -8.93987644 +1 -2.95974160 +1 0.1700 H( 218 VAL 15) -6.90792202 +1 -9.66971666 +1 -3.14347901 +1 0.1693 H( 219 VAL 15) -5.68519323 +1 -9.92385614 +1 -4.38781354 +1 0.1641 N( 220 CYS* 16) -6.18055817 +1 -4.94104013 +1 -5.35157590 +1 -0.5124 C( 221 CYS* 16) -6.48936511 +1 -3.61403253 +1 -5.94352117 +1 0.0116 C( 222 CYS* 16) -5.58379851 +1 -3.28016319 +1 -7.15438982 +1 0.5768 O( 223 CYS* 16) -6.06181672 +1 -2.81500801 +1 -8.18867944 +1 -0.6420 C( 224 CYS 16) -6.31594887 +1 -2.57280340 +1 -4.84073025 +1 -0.3698 S( 225 CYS 16) -6.58537298 +1 -0.91374531 +1 -5.47383119 +1 -0.0565 H( 226 CYS* 16) -5.95714332 +1 -4.93420440 +1 -4.34193994 +1 0.3142 H( 227 CYS* 16) -7.55018407 +1 -3.62943139 +1 -6.33482573 +1 0.1905 H( 228 CYS 16) -7.05202697 +1 -2.75359536 +1 -4.01231228 +1 0.2020 H( 229 CYS 16) -5.31464786 +1 -2.67215284 +1 -4.34756037 +1 0.2179 N( 230 ARG* 17) -4.23874495 +1 -3.55377809 +1 -7.05069018 +1 -0.4709 C( 231 ARG* 17) -3.31014738 +1 -3.30130220 +1 -8.17406384 +1 -0.0048 C( 232 ARG* 17) -3.56013437 +1 -4.26839486 +1 -9.36032167 +1 0.5573 O( 233 ARG* 17) -3.41852193 +1 -3.83876944 +1 -10.51384346 +1 -0.6904 C( 234 ARG 17) -1.85409753 +1 -3.46462325 +1 -7.70664662 +1 -0.2986 C( 235 ARG 17) -1.39955194 +1 -2.31502018 +1 -6.80609748 +1 -0.2898 C( 236 ARG 17) -1.22275093 +1 -0.99280963 +1 -7.55789990 +1 -0.1002 N( 237 ARG 17) 0.01354791 +1 -1.05932858 +1 -8.38754322 +1 -0.4012 C( 238 ARG 17) 0.34548091 +1 -0.11397045 +1 -9.32678624 +1 0.5027 N( 239 ARG 17) -0.52372941 +1 0.92910145 +1 -9.64584482 +1 -0.5097 N( 240 ARG 17) 1.62761838 +1 -0.09760415 +1 -9.83987914 +1 -0.4668 H( 241 ARG* 17) -3.81309808 +1 -3.86803283 +1 -6.15918958 +1 0.3263 H( 242 ARG* 17) -3.48184483 +1 -2.25749521 +1 -8.57286420 +1 0.1785 H( 243 ARG 17) -1.73636506 +1 -4.43440077 +1 -7.16809981 +1 0.1756 H( 244 ARG 17) -1.18589327 +1 -3.54643226 +1 -8.59143269 +1 0.1742 H( 245 ARG 17) -2.13011184 +1 -2.16778521 +1 -5.97282346 +1 0.1893 H( 246 ARG 17) -0.45831002 +1 -2.60393332 +1 -6.28923873 +1 0.1632 H( 247 ARG 17) -2.11364551 +1 -0.78582935 +1 -8.20834048 +1 0.1759 H( 248 ARG 17) -1.14754573 +1 -0.14637909 +1 -6.83725294 +1 0.1393 H( 249 ARG 17) 0.72794604 +1 -1.74307703 +1 -8.08666293 +1 0.3290 H( 250 ARG 17) -1.53781265 +1 0.76937552 +1 -9.50414251 +1 0.3098 H( 251 ARG 17) -0.33248116 +1 1.44549875 +1 -10.51490941 +1 0.3161 H( 252 ARG 17) 2.24966015 +1 -0.89501255 +1 -9.67492527 +1 0.3190 H( 253 ARG 17) 1.80904822 +1 0.38361889 +1 -10.72453094 +1 0.3167 N( 254 LEU* 18) -3.89595489 +1 -5.56570200 +1 -9.08721524 +1 -0.4419 C( 255 LEU* 18) -4.04556457 +1 -6.63571907 +1 -10.10344711 +1 -0.0053 C( 256 LEU* 18) -4.85772926 +1 -6.22199957 +1 -11.34571718 +1 0.5614 O( 257 LEU* 18) -4.38853327 +1 -6.46950385 +1 -12.46588203 +1 -0.6856 C( 258 LEU 18) -4.68393758 +1 -7.87946113 +1 -9.46355517 +1 -0.3647 C( 259 LEU 18) -3.66716131 +1 -8.70958366 +1 -8.64876172 +1 0.0384 C( 260 LEU 18) -4.41068640 +1 -9.75846337 +1 -7.81408164 +1 -0.5082 C( 261 LEU 18) -2.63875554 +1 -9.37519794 +1 -9.56877385 +1 -0.5173 H( 262 LEU* 18) -4.04962623 +1 -5.87539766 +1 -8.10359508 +1 0.3317 H( 263 LEU* 18) -3.00942072 +1 -6.89224022 +1 -10.49069505 +1 0.1858 H( 264 LEU 18) -5.53381306 +1 -7.57619564 +1 -8.80496468 +1 0.1849 H( 265 LEU 18) -5.13791098 +1 -8.51900938 +1 -10.24841782 +1 0.1728 H( 266 LEU 18) -3.12630069 +1 -8.02257425 +1 -7.94452171 +1 0.1257 H( 267 LEU 18) -5.06041100 +1 -9.28073645 +1 -7.06084043 +1 0.1454 H( 268 LEU 18) -5.04278211 +1 -10.40701682 +1 -8.43127809 +1 0.1629 H( 269 LEU 18) -3.71038846 +1 -10.40806470 +1 -7.27568996 +1 0.1621 H( 270 LEU 18) -3.10965690 +1 -10.08027808 +1 -10.26405967 +1 0.1607 H( 271 LEU 18) -2.09617460 +1 -8.63520305 +1 -10.17105962 +1 0.1548 H( 272 LEU 18) -1.89452773 +1 -9.93847794 +1 -8.99305152 +1 0.1599 N( 273 PRO* 19) -6.08478093 +1 -5.60685589 +1 -11.25834376 +1 -0.3749 C( 274 PRO* 19) -6.84924726 +1 -5.24784084 +1 -12.48475150 +1 -0.0199 C( 275 PRO* 19) -6.35022185 +1 -3.96305535 +1 -13.17756352 +1 0.5731 O( 276 PRO* 19) -6.95436560 +1 -3.53410793 +1 -14.16599282 +1 -0.6757 C( 277 PRO 19) -8.30069786 +1 -5.05499240 +1 -12.00245312 +1 -0.2810 C( 278 PRO 19) -8.22692949 +1 -4.79765950 +1 -10.48861930 +1 -0.2818 C( 279 PRO 19) -6.86147375 +1 -5.31685350 +1 -10.01443631 +1 -0.0863 H( 280 PRO* 19) -6.76437120 +1 -6.07655424 +1 -13.24380900 +1 0.1912 H( 281 PRO 19) -8.81077708 +1 -4.23027910 +1 -12.53374297 +1 0.1690 H( 282 PRO 19) -8.89556589 +1 -5.96436900 +1 -12.21850049 +1 0.1685 H( 283 PRO 19) -8.33579339 +1 -3.71982242 +1 -10.26545267 +1 0.1472 H( 284 PRO 19) -9.05518244 +1 -5.30014289 +1 -9.95541631 +1 0.1623 H( 285 PRO 19) -6.32918203 +1 -4.56037520 +1 -9.39319916 +1 0.1672 H( 286 PRO 19) -6.94934097 +1 -6.23789070 +1 -9.39330611 +1 0.1652 N( 287 GLY* 20) -5.22052960 +1 -3.33193089 +1 -12.70856297 +1 -0.4417 C( 288 GLY* 20) -4.73620358 +1 -2.07932244 +1 -13.30433238 +1 -0.2385 C( 289 GLY* 20) -5.29346856 +1 -0.86154872 +1 -12.56639196 +1 0.6063 O( 290 GLY* 20) -5.92854435 +1 0.01201929 +1 -13.15817287 +1 -0.6572 H( 291 GLY* 20) -4.69296670 +1 -3.67481354 +1 -11.88626845 +1 0.3227 H( 292 GLY* 20) -3.61587238 +1 -2.05630790 +1 -13.30039766 +1 0.2088 H( 293 GLY* 20) -5.03730846 +1 -2.00579652 +1 -14.38367601 +1 0.2113 N( 294 THR* 21) -5.01819970 +1 -0.75349591 +1 -11.21534974 +1 -0.4403 C( 295 THR* 21) -5.57676435 +1 0.36315074 +1 -10.42920472 +1 -0.1358 C( 296 THR* 21) -4.38544183 +1 1.14429844 +1 -9.84723231 +1 0.5694 O( 297 THR* 21) -3.40291378 +1 0.55833683 +1 -9.37983539 +1 -0.6462 C( 298 THR 21) -6.49221151 +1 -0.14471442 +1 -9.26932160 +1 0.2354 O( 299 THR 21) -7.42406196 +1 -1.08048776 +1 -9.83797392 +1 -0.6190 C( 300 THR 21) -7.32435334 +1 0.98359187 +1 -8.68725602 +1 -0.5515 H( 301 THR* 21) -4.50160765 +1 -1.47119495 +1 -10.69818471 +1 0.3042 H( 302 THR* 21) -6.19312545 +1 1.01213032 +1 -11.12416830 +1 0.2040 H( 303 THR 21) -5.88552707 +1 -0.67331492 +1 -8.49570155 +1 0.1473 H( 304 THR 21) -7.11768918 +1 -2.00888459 +1 -9.64660026 +1 0.3542 H( 305 THR 21) -6.70445394 +1 1.72522347 +1 -8.16746836 +1 0.1743 H( 306 THR 21) -7.92191008 +1 1.50022473 +1 -9.45018034 +1 0.1802 H( 307 THR 21) -8.04576622 +1 0.58933092 +1 -7.95462555 +1 0.1884 N( 308 PRO* 22) -4.45351367 +1 2.52181211 +1 -9.82813878 +1 -0.3629 C( 309 PRO* 22) -3.27863347 +1 3.35474365 +1 -9.44988485 +1 -0.0331 C( 310 PRO* 22) -3.02161343 +1 3.28947266 +1 -7.93207478 +1 0.5773 O( 311 PRO* 22) -3.89240305 +1 3.28166041 +1 -7.06604982 +1 -0.6187 C( 312 PRO 22) -3.62065519 +1 4.79899305 +1 -9.87568343 +1 -0.2775 C( 313 PRO 22) -4.84219641 +1 4.69197884 +1 -10.80220312 +1 -0.2791 C( 314 PRO 22) -5.51985994 +1 3.35695082 +1 -10.46135003 +1 -0.0900 H( 315 PRO* 22) -2.37920471 +1 2.98455066 +1 -10.01547939 +1 0.1758 H( 316 PRO 22) -3.84885809 +1 5.44217542 +1 -9.00521925 +1 0.1583 H( 317 PRO 22) -2.76242376 +1 5.27464161 +1 -10.38985613 +1 0.1769 H( 318 PRO 22) -5.53388868 +1 5.54403786 +1 -10.66358254 +1 0.1670 H( 319 PRO 22) -4.53459858 +1 4.72305956 +1 -11.86586942 +1 0.1648 H( 320 PRO 22) -6.35756630 +1 3.50842937 +1 -9.72974261 +1 0.1494 H( 321 PRO 22) -5.93910666 +1 2.85334878 +1 -11.36022168 +1 0.1568 N( 322 GLU* 23) -1.67468938 +1 3.32029352 +1 -7.60083533 +1 -0.5022 C( 323 GLU* 23) -1.16981428 +1 3.18151137 +1 -6.21612000 +1 -0.0222 C( 324 GLU* 23) -1.98891210 +1 4.00138920 +1 -5.19885933 +1 0.5677 O( 325 GLU* 23) -2.35887109 +1 3.45789647 +1 -4.15703589 +1 -0.6423 C( 326 GLU 23) 0.30547101 +1 3.60874876 +1 -6.13159904 +1 -0.2799 C( 327 GLU 23) 1.25730945 +1 2.45257129 +1 -6.41325235 +1 -0.4468 C( 328 GLU 23) 2.70481761 +1 2.90874735 +1 -6.19661694 +1 0.7541 O( 329 GLU 23) 3.08084028 +1 3.26131182 +1 -5.06555473 +1 -0.7449 O( 330 GLU 23) 3.46877848 +1 2.89121070 +1 -7.20573524 +1 -0.8913 H( 331 GLU* 23) -0.94681579 +1 3.35519409 +1 -8.32880915 +1 0.3212 H( 332 GLU* 23) -1.28360213 +1 2.10320529 +1 -5.89844386 +1 0.1706 H( 333 GLU 23) 0.51051482 +1 4.45497241 +1 -6.82504395 +1 0.1748 H( 334 GLU 23) 0.53087201 +1 4.02247532 +1 -5.11306926 +1 0.1801 H( 335 GLU 23) 1.05891177 +1 1.59650744 +1 -5.72718128 +1 0.1633 H( 336 GLU 23) 1.13467080 +1 2.06795853 +1 -7.44250336 +1 0.1707 N( 337 ALA* 24) -2.24733389 +1 5.33006690 +1 -5.46264647 +1 -0.4841 C( 338 ALA* 24) -2.96566325 +1 6.19267621 +1 -4.49167943 +1 0.0335 C( 339 ALA* 24) -4.39527976 +1 5.67809540 +1 -4.20624762 +1 0.5564 O( 340 ALA* 24) -4.85607668 +1 5.77347418 +1 -3.06244786 +1 -0.6638 C( 341 ALA 24) -3.03787087 +1 7.62168459 +1 -5.00222620 +1 -0.5236 H( 342 ALA* 24) -1.92696901 +1 5.77551544 +1 -6.33177057 +1 0.3235 H( 343 ALA* 24) -2.41659446 +1 6.15861391 +1 -3.50226775 +1 0.1796 H( 344 ALA 24) -2.03583785 +1 8.05713224 +1 -5.14660328 +1 0.1956 H( 345 ALA 24) -3.56774760 +1 7.71719328 +1 -5.96076340 +1 0.1872 H( 346 ALA 24) -3.55513544 +1 8.27977089 +1 -4.28427762 +1 0.1975 N( 347 LEU* 25) -5.14445080 +1 5.13953107 +1 -5.22672237 +1 -0.4524 C( 348 LEU* 25) -6.47314198 +1 4.53171848 +1 -4.96874421 +1 -0.0092 C( 349 LEU* 25) -6.35093621 +1 3.27133552 +1 -4.07876529 +1 0.5596 O( 350 LEU* 25) -7.18121257 +1 3.01913965 +1 -3.20518503 +1 -0.6384 C( 351 LEU 25) -7.15570964 +1 4.15674210 +1 -6.28877592 +1 -0.3583 C( 352 LEU 25) -7.61899342 +1 5.39204093 +1 -7.09572217 +1 0.0477 C( 353 LEU 25) -8.17756391 +1 4.93194223 +1 -8.44572653 +1 -0.5150 C( 354 LEU 25) -8.66243210 +1 6.20331164 +1 -6.32303211 +1 -0.5167 H( 355 LEU* 25) -4.73376535 +1 4.94995336 +1 -6.15505162 +1 0.3159 H( 356 LEU* 25) -7.10693173 +1 5.27227157 +1 -4.39280319 +1 0.1858 H( 357 LEU 25) -6.47178276 +1 3.53797150 +1 -6.91147066 +1 0.1697 H( 358 LEU 25) -8.03488607 +1 3.51017063 +1 -6.07719715 +1 0.1789 H( 359 LEU 25) -6.73325802 +1 6.04923410 +1 -7.28582993 +1 0.1179 H( 360 LEU 25) -9.07477519 +1 4.31252468 +1 -8.33049209 +1 0.1644 H( 361 LEU 25) -8.46067029 +1 5.78780860 +1 -9.07160134 +1 0.1673 H( 362 LEU 25) -7.43995634 +1 4.34294245 +1 -9.01393770 +1 0.1459 H( 363 LEU 25) -9.54888123 +1 5.60602328 +1 -6.08002934 +1 0.1633 H( 364 LEU 25) -8.26054335 +1 6.59240859 +1 -5.37981950 +1 0.1535 H( 365 LEU 25) -9.00772858 +1 7.06721985 +1 -6.90515948 +1 0.1648 N( 366 CYS* 26) -5.25498185 +1 2.45517220 +1 -4.27562134 +1 -0.4711 C( 367 CYS* 26) -5.03263071 +1 1.27018632 +1 -3.42283394 +1 0.0046 C( 368 CYS* 26) -4.45253351 +1 1.64919016 +1 -2.03101361 +1 0.5497 O( 369 CYS* 26) -4.65017576 +1 0.89051890 +1 -1.07639912 +1 -0.6507 C( 370 CYS 26) -4.09616643 +1 0.29095553 +1 -4.11832618 +1 -0.3514 S( 371 CYS 26) -4.72027598 +1 -0.11680636 +1 -5.76322422 +1 -0.0202 H( 372 CYS* 26) -4.58762412 +1 2.61094227 +1 -5.05215836 +1 0.3268 H( 373 CYS* 26) -6.03216675 +1 0.78115140 +1 -3.20016375 +1 0.1868 H( 374 CYS 26) -3.07766948 +1 0.72547297 +1 -4.27124799 +1 0.2055 H( 375 CYS 26) -3.93420447 +1 -0.62724690 +1 -3.50854184 +1 0.1958 N( 376 ALA* 27) -3.77614965 +1 2.83505746 +1 -1.89887204 +1 -0.4709 C( 377 ALA* 27) -3.19632810 +1 3.31656173 +1 -0.62183697 +1 0.0362 C( 378 ALA* 27) -4.33849573 +1 3.90126219 +1 0.24964103 +1 0.5679 O( 379 ALA* 27) -4.62826475 +1 3.37886044 +1 1.33378823 +1 -0.6819 C( 380 ALA 27) -2.11829187 +1 4.34559808 +1 -0.91426312 +1 -0.5321 H( 381 ALA* 27) -3.54478208 +1 3.41314543 +1 -2.73422543 +1 0.3326 H( 382 ALA* 27) -2.75801196 +1 2.44472883 +1 -0.04014787 +1 0.1635 H( 383 ALA 27) -1.27375928 +1 3.90771387 +1 -1.46510288 +1 0.1819 H( 384 ALA 27) -2.47768488 +1 5.19736131 +1 -1.50959723 +1 0.1822 H( 385 ALA 27) -1.70936503 +1 4.77905773 +1 0.01796820 +1 0.2127 N( 386 THR* 28) -5.02455352 +1 4.97459578 +1 -0.26006494 +1 -0.4243 C( 387 THR* 28) -6.26030275 +1 5.50580702 +1 0.35392237 +1 -0.1413 C( 388 THR* 28) -7.19724678 +1 4.34912689 +1 0.73734822 +1 0.5878 O( 389 THR* 28) -7.61528183 +1 4.20984494 +1 1.88319951 +1 -0.6170 C( 390 THR 28) -6.99647555 +1 6.51485853 +1 -0.58632272 +1 0.2316 O( 391 THR 28) -7.37005651 +1 5.84424499 +1 -1.79227028 +1 -0.6228 C( 392 THR 28) -6.16312316 +1 7.74860401 +1 -0.86509836 +1 -0.5736 H( 393 THR* 28) -4.76755434 +1 5.37533566 +1 -1.17978680 +1 0.3233 H( 394 THR* 28) -5.99083736 +1 6.04646160 +1 1.31551559 +1 0.2205 H( 395 THR 28) -7.98617346 +1 6.77238001 +1 -0.12707570 +1 0.1660 H( 396 THR 28) -6.61253759 +1 5.81791340 +1 -2.45143953 +1 0.3535 H( 397 THR 28) -5.28551451 +1 7.54299032 +1 -1.49704458 +1 0.1865 H( 398 THR 28) -6.75267591 +1 8.51613183 +1 -1.39022707 +1 0.1924 H( 399 THR 28) -5.79555601 +1 8.22031042 +1 0.05755864 +1 0.1927 N( 400 TYR* 29) -7.45895847 +1 3.37594061 +1 -0.22778195 +1 -0.4899 C( 401 TYR* 29) -8.25718545 +1 2.20439436 +1 0.14044820 +1 0.0631 C( 402 TYR* 29) -7.43438681 +1 1.16155189 +1 0.93723807 +1 0.4045 O( 403 TYR* 29) -7.76658600 +1 -0.10057914 +1 0.62386745 +1 -0.3446 C( 404 TYR 29) -8.76435378 +1 1.37507958 +1 -1.04568308 +1 -0.4229 C( 405 TYR 29) -8.67043770 +1 -0.09521227 +1 -0.61356977 +1 0.3208 C( 406 TYR 29) -9.97329041 +1 -0.65786922 +1 -0.11143301 +1 -0.1227 C( 407 TYR 29) -7.90028096 +1 -0.98398952 +1 -1.55610133 +1 -0.1291 C( 408 TYR 29) -10.42034792 +1 -1.85672949 +1 -0.48934822 +1 -0.2833 C( 409 TYR 29) -8.35203972 +1 -2.18561025 +1 -1.91744230 +1 -0.2879 C( 410 TYR 29) -9.64636258 +1 -2.73045695 +1 -1.41183821 +1 0.5679 O( 411 TYR 29) -10.02496326 +1 -3.84471703 +1 -1.71596236 +1 -0.5154 H( 412 TYR* 29) -7.28796284 +1 3.55887310 +1 -1.23797741 +1 0.3400 H( 413 TYR* 29) -9.11994791 +1 2.51105738 +1 0.82090218 +1 0.2257 H( 414 TYR 29) -9.80856227 +1 1.66043064 +1 -1.32184425 +1 0.2351 H( 415 TYR 29) -8.19477252 +1 1.58249328 +1 -1.98537266 +1 0.2242 H( 416 TYR 29) -10.53044092 +1 -0.01894336 +1 0.58537766 +1 0.2052 H( 417 TYR 29) -6.94073869 +1 -0.58629835 +1 -1.90094610 +1 0.1793 H( 418 TYR 29) -11.37817551 +1 -2.26369387 +1 -0.13762026 +1 0.2161 H( 419 TYR 29) -7.79479549 +1 -2.84884628 +1 -2.60602136 +1 0.2120 N( 420 THR* 30) -6.53597348 +1 1.40394761 +1 1.87904565 +1 -0.2010 C( 421 THR* 30) -5.91071121 +1 0.38504430 +1 2.74887845 +1 -0.2133 C( 422 THR* 30) -5.30212072 +1 0.96679269 +1 4.04503911 +1 0.5912 O( 423 THR* 30) -5.00657844 +1 0.18285373 +1 4.93561455 +1 -0.5670 C( 424 THR 30) -4.74471661 +1 -0.41947635 +1 2.06573358 +1 0.2483 O( 425 THR 30) -3.75547028 +1 0.51322015 +1 1.61120133 +1 -0.5565 C( 426 THR 30) -5.23337005 +1 -1.32318969 +1 0.95930874 +1 -0.5887 H( 427 THR* 30) -6.21008000 +1 2.39675178 +1 2.00344075 +1 0.3316 H( 428 THR* 30) -6.70783198 +1 -0.36000131 +1 3.06735831 +1 0.2346 H( 429 THR 30) -4.21460645 +1 -0.99779515 +1 2.87476087 +1 0.1563 H( 430 THR 30) -3.96111851 +1 0.80811944 +1 0.65838584 +1 0.3574 H( 431 THR 30) -6.22324172 +1 -1.75146593 +1 1.15765201 +1 0.1785 H( 432 THR 30) -5.29740247 +1 -0.80324754 +1 -0.01144278 +1 0.1982 H( 433 THR 30) -4.53644860 +1 -2.17120302 +1 0.82472118 +1 0.2092 N( 434 GLY* 31) -5.10735053 +1 2.33894427 +1 4.17305584 +1 -0.4395 C( 435 GLY* 31) -4.11235373 +1 2.81763601 +1 5.15015043 +1 -0.2449 C( 436 GLY* 31) -2.66199280 +1 2.65138938 +1 4.69598907 +1 0.5806 O( 437 GLY* 31) -1.74385752 +1 2.63791430 +1 5.51035519 +1 -0.6017 H( 438 GLY* 31) -5.23258109 +1 2.97054496 +1 3.36677741 +1 0.2916 H( 439 GLY* 31) -4.30506446 +1 3.90200251 +1 5.36914920 +1 0.2206 H( 440 GLY* 31) -4.24175421 +1 2.28615440 +1 6.13118014 +1 0.2172 N( 441 CYS* 32) -2.41067998 +1 2.49984206 +1 3.34273656 +1 -0.4727 C( 442 CYS* 32) -1.02926194 +1 2.40276144 +1 2.83784852 +1 -0.0101 C( 443 CYS* 32) -0.59965964 +1 3.82988784 +1 2.39977387 +1 0.5518 O( 444 CYS* 32) -1.41395439 +1 4.65942996 +1 2.00068396 +1 -0.6260 C( 445 CYS 32) -0.97592659 +1 1.48593865 +1 1.61959049 +1 -0.3459 S( 446 CYS 32) -1.64037793 +1 -0.16142193 +1 2.00187761 +1 0.0597 H( 447 CYS* 32) -3.14252489 +1 2.60290458 +1 2.62096535 +1 0.3148 H( 448 CYS* 32) -0.34333610 +1 2.03075348 +1 3.66504228 +1 0.2003 H( 449 CYS 32) -1.60279530 +1 1.88366847 +1 0.78086179 +1 0.1767 H( 450 CYS 32) 0.05636758 +1 1.41358384 +1 1.22059475 +1 0.1911 N( 451 ILE* 33) 0.75676745 +1 4.07838358 +1 2.39956609 +1 -0.4599 C( 452 ILE* 33) 1.27546371 +1 5.42289058 +1 2.07564477 +1 -0.0941 C( 453 ILE* 33) 2.33454469 +1 5.24072347 +1 0.97152703 +1 0.5773 O( 454 ILE* 33) 3.04581220 +1 4.23918264 +1 0.87469993 +1 -0.6412 C( 455 ILE 33) 1.89940556 +1 6.15087734 +1 3.30579826 +1 -0.0397 C( 456 ILE 33) 3.02169744 +1 5.32214452 +1 3.95869414 +1 -0.2735 C( 457 ILE 33) 0.79801263 +1 6.48887618 +1 4.31044060 +1 -0.4968 C( 458 ILE 33) 3.84890427 +1 6.14464370 +1 4.94103476 +1 -0.4592 H( 459 ILE* 33) 1.42135214 +1 3.44749846 +1 2.88498269 +1 0.3210 H( 460 ILE* 33) 0.41984827 +1 6.05718821 +1 1.69209512 +1 0.1973 H( 461 ILE 33) 2.33863663 +1 7.10959855 +1 2.92420083 +1 0.1408 H( 462 ILE 33) 2.58351062 +1 4.44601945 +1 4.48742824 +1 0.1530 H( 463 ILE 33) 3.68778896 +1 4.90799215 +1 3.17283954 +1 0.1363 H( 464 ILE 33) 0.37913829 +1 5.58921355 +1 4.78032940 +1 0.1661 H( 465 ILE 33) 1.19029704 +1 7.11290406 +1 5.12512526 +1 0.1676 H( 466 ILE 33) -0.02869412 +1 7.03984835 +1 3.84825920 +1 0.1591 H( 467 ILE 33) 4.27227738 +1 7.04179763 +1 4.47300504 +1 0.1539 H( 468 ILE 33) 3.24474891 +1 6.47834890 +1 5.79530280 +1 0.1595 H( 469 ILE 33) 4.68460013 +1 5.56299013 +1 5.34477575 +1 0.1422 N( 470 ILE* 34) 2.45404738 +1 6.29228962 +1 0.08537971 +1 -0.4683 C( 471 ILE* 34) 3.51196865 +1 6.31354456 +1 -0.94865816 +1 -0.0838 C( 472 ILE* 34) 4.53988562 +1 7.36824434 +1 -0.48667297 +1 0.5838 O( 473 ILE* 34) 4.26801281 +1 8.56536356 +1 -0.37999553 +1 -0.6585 C( 474 ILE 34) 2.95382099 +1 6.71491269 +1 -2.34341845 +1 -0.0328 C( 475 ILE 34) 1.98579761 +1 5.63831407 +1 -2.87269154 +1 -0.2673 C( 476 ILE 34) 4.12273046 +1 6.91745931 +1 -3.31141993 +1 -0.5038 C( 477 ILE 34) 0.92990769 +1 6.23784698 +1 -3.79688526 +1 -0.4591 H( 478 ILE* 34) 1.84809141 +1 7.12024334 +1 0.13452665 +1 0.3173 H( 479 ILE* 34) 3.98700050 +1 5.28706657 +1 -1.02333083 +1 0.2071 H( 480 ILE 34) 2.40290890 +1 7.68364471 +1 -2.23239041 +1 0.1400 H( 481 ILE 34) 2.55184177 +1 4.84830612 +1 -3.42320039 +1 0.1733 H( 482 ILE 34) 1.48398510 +1 5.11924934 +1 -2.03481305 +1 0.1286 H( 483 ILE 34) 3.75731952 +1 7.06627199 +1 -4.33644711 +1 0.1687 H( 484 ILE 34) 4.78631788 +1 6.04366756 +1 -3.33736391 +1 0.1633 H( 485 ILE 34) 4.72857794 +1 7.79395178 +1 -3.05655114 +1 0.1567 H( 486 ILE 34) 1.38573766 +1 6.82025920 +1 -4.60811243 +1 0.1571 H( 487 ILE 34) 0.33351027 +1 5.44230926 +1 -4.26670539 +1 0.1362 H( 488 ILE 34) 0.24479235 +1 6.90404770 +1 -3.26083162 +1 0.1489 N( 489 ILE* 35) 5.79261906 +1 6.88755064 +1 -0.16161785 +1 -0.4493 C( 490 ILE* 35) 6.88050756 +1 7.79795456 +1 0.23394649 +1 -0.0843 C( 491 ILE* 35) 7.84216089 +1 7.95263223 +1 -0.95945302 +1 0.5663 O( 492 ILE* 35) 7.97837836 +1 7.09474809 +1 -1.83621974 +1 -0.6512 C( 493 ILE 35) 7.66433418 +1 7.28655869 +1 1.48099733 +1 -0.0359 C( 494 ILE 35) 8.33905206 +1 5.92412271 +1 1.23159643 +1 -0.2754 C( 495 ILE 35) 6.73187358 +1 7.24276572 +1 2.69116419 +1 -0.4934 C( 496 ILE 35) 9.45741124 +1 5.65304370 +1 2.23170874 +1 -0.4480 H( 497 ILE* 35) 6.04360080 +1 5.89937537 +1 -0.29633490 +1 0.3115 H( 498 ILE* 35) 6.42260321 +1 8.80215028 +1 0.48855353 +1 0.1942 H( 499 ILE 35) 8.46620679 +1 8.04458361 +1 1.68657585 +1 0.1365 H( 500 ILE 35) 7.58509461 +1 5.11428841 +1 1.29279763 +1 0.1390 H( 501 ILE 35) 8.76390917 +1 5.88461099 +1 0.20418294 +1 0.1430 H( 502 ILE 35) 6.29003448 +1 8.22345213 +1 2.90552864 +1 0.1615 H( 503 ILE 35) 5.90619275 +1 6.53470325 +1 2.55052515 +1 0.1618 H( 504 ILE 35) 7.27422123 +1 6.92581449 +1 3.59188972 +1 0.1657 H( 505 ILE 35) 9.09020116 +1 5.61273850 +1 3.26570990 +1 0.1575 H( 506 ILE 35) 9.93897908 +1 4.68424349 +1 2.04452527 +1 0.1556 H( 507 ILE 35) 10.24189586 +1 6.41596876 +1 2.19016105 +1 0.1446 N( 508 PRO* 36) 8.64449872 +1 9.07868366 +1 -0.98945783 +1 -0.4020 C( 509 PRO* 36) 9.61343882 +1 9.30810742 +1 -2.09546692 +1 -0.0222 C( 510 PRO* 36) 10.93904496 +1 8.55129868 +1 -1.87362528 +1 0.5751 O( 511 PRO* 36) 11.66876556 +1 8.30880671 +1 -2.83570751 +1 -0.6570 C( 512 PRO 36) 9.85331959 +1 10.82934969 +1 -2.12031396 +1 -0.2827 C( 513 PRO 36) 9.39480488 +1 11.36497077 +1 -0.75370298 +1 -0.2806 C( 514 PRO 36) 8.46404045 +1 10.30320811 +1 -0.14712983 +1 -0.0921 H( 515 PRO* 36) 9.18681212 +1 8.93464424 +1 -3.06877643 +1 0.1902 H( 516 PRO 36) 10.90972485 +1 11.08626647 +1 -2.32344279 +1 0.1698 H( 517 PRO 36) 9.26982590 +1 11.29148856 +1 -2.94182913 +1 0.1698 H( 518 PRO 36) 10.26236237 +1 11.55204442 +1 -0.09171294 +1 0.1617 H( 519 PRO 36) 8.87749788 +1 12.33748948 +1 -0.85770868 +1 0.1660 H( 520 PRO 36) 8.73101006 +1 10.07623596 +1 0.90850037 +1 0.1553 H( 521 PRO 36) 7.40124166 +1 10.63154860 +1 -0.16413983 +1 0.1545 N( 522 GLY* 37) 11.33327582 +1 8.25189106 +1 -0.57901441 +1 -0.4031 C( 523 GLY* 37) 12.49809865 +1 7.38866249 +1 -0.33732027 +1 -0.2511 C( 524 GLY* 37) 12.12829215 +1 5.90935262 +1 -0.38071147 +1 0.5913 O( 525 GLY* 37) 11.03642260 +1 5.49757316 +1 -0.77956130 +1 -0.6214 H( 526 GLY* 37) 10.67091906 +1 8.31784316 +1 0.19801780 +1 0.2964 H( 527 GLY* 37) 13.29422826 +1 7.58799571 +1 -1.10921576 +1 0.2238 H( 528 GLY* 37) 12.95988580 +1 7.66524640 +1 0.64702586 +1 0.2147 N( 529 ALA* 38) 13.10213122 +1 5.03800721 +1 0.08459010 +1 -0.4952 C( 530 ALA* 38) 12.96256262 +1 3.57398516 +1 -0.08103668 +1 0.0182 C( 531 ALA* 38) 12.53092244 +1 2.86171736 +1 1.22370697 +1 0.5543 O( 532 ALA* 38) 11.87507404 +1 1.82101517 +1 1.14993909 +1 -0.6410 C( 533 ALA 38) 14.27305503 +1 2.95728431 +1 -0.55228911 +1 -0.5232 H( 534 ALA* 38) 14.04497307 +1 5.37806812 +1 0.32331327 +1 0.3218 H( 535 ALA* 38) 12.13916069 +1 3.36213556 +1 -0.83679110 +1 0.1719 H( 536 ALA 38) 15.10159694 +1 3.11820317 +1 0.15254988 +1 0.1840 H( 537 ALA 38) 14.17929891 +1 1.86943779 +1 -0.69529744 +1 0.1915 H( 538 ALA 38) 14.59119132 +1 3.37388955 +1 -1.52086225 +1 0.1913 N( 539 THR* 39) 12.93204381 +1 3.37189552 +1 2.43892951 +1 -0.4210 C( 540 THR* 39) 12.66295485 +1 2.63702913 +1 3.68866187 +1 -0.1522 C( 541 THR* 39) 11.26758713 +1 3.01139446 +1 4.22781468 +1 0.5862 O( 542 THR* 39) 10.88861422 +1 4.17056642 +1 4.36033195 +1 -0.6170 C( 543 THR 39) 13.71387425 +1 3.01659538 +1 4.78302584 +1 0.2258 O( 544 THR 39) 15.02267510 +1 2.95052069 +1 4.21733812 +1 -0.5985 C( 545 THR 39) 13.59454543 +1 2.10045453 +1 5.98633727 +1 -0.5910 H( 546 THR* 39) 13.43863522 +1 4.25668719 +1 2.52713591 +1 0.3124 H( 547 THR* 39) 12.72473676 +1 1.53035580 +1 3.47291195 +1 0.1999 H( 548 THR 39) 13.62763515 +1 4.09747443 +1 5.05861962 +1 0.1583 H( 549 THR 39) 15.26165011 +1 2.02437605 +1 3.96276432 +1 0.3499 H( 550 THR 39) 13.75970643 +1 1.04363378 +1 5.73441650 +1 0.1869 H( 551 THR 39) 14.34048753 +1 2.35934776 +1 6.75239802 +1 0.1908 H( 552 THR 39) 12.60611301 +1 2.16449697 +1 6.47073626 +1 0.1954 N( 553 CYS* 40) 10.46755001 +1 1.94128007 +1 4.59046945 +1 -0.4601 C( 554 CYS* 40) 9.18085147 +1 2.17107486 +1 5.27794030 +1 -0.0030 C( 555 CYS* 40) 9.46118848 +1 2.37332274 +1 6.79450349 +1 0.5530 O( 556 CYS* 40) 10.50627281 +1 1.99138514 +1 7.32410847 +1 -0.6514 C( 557 CYS 40) 8.24445760 +1 0.98428578 +1 5.09749400 +1 -0.3639 S( 558 CYS 40) 7.62084228 +1 0.85813970 +1 3.40567462 +1 -0.0501 H( 559 CYS* 40) 10.80456314 +1 0.97444190 +1 4.55158822 +1 0.3123 H( 560 CYS* 40) 8.72394149 +1 3.12142636 +1 4.86036618 +1 0.1941 H( 561 CYS 40) 8.75381859 +1 0.01360172 +1 5.30984344 +1 0.2100 H( 562 CYS 40) 7.39171701 +1 1.01931469 +1 5.82564461 +1 0.2226 N( 563 PRO* 41) 8.51787434 +1 3.06984444 +1 7.51966643 +1 -0.3575 C( 564 PRO* 41) 8.56918567 +1 3.20744798 +1 8.99896488 +1 -0.0267 C( 565 PRO* 41) 8.28713079 +1 1.84925831 +1 9.68093659 +1 0.5564 O( 566 PRO* 41) 8.00614297 +1 0.81801072 +1 9.08847396 +1 -0.5822 C( 567 PRO 41) 7.48403059 +1 4.25022250 +1 9.34213508 +1 -0.2868 C( 568 PRO 41) 6.63909352 +1 4.47150265 +1 8.07503041 +1 -0.2750 C( 569 PRO 41) 7.22405015 +1 3.57520719 +1 6.97442426 +1 -0.1122 H( 570 PRO* 41) 9.59542925 +1 3.55557106 +1 9.29986655 +1 0.1884 H( 571 PRO 41) 6.83570948 +1 3.93717174 +1 10.18608784 +1 0.1732 H( 572 PRO 41) 7.95561366 +1 5.19760259 +1 9.66909621 +1 0.1704 H( 573 PRO 41) 5.57155630 +1 4.21839803 +1 8.25801385 +1 0.1488 H( 574 PRO 41) 6.65385646 +1 5.53645900 +1 7.77624469 +1 0.1605 H( 575 PRO 41) 6.54705598 +1 2.71293272 +1 6.74707839 +1 0.1700 H( 576 PRO 41) 7.40220284 +1 4.13484772 +1 6.03137736 +1 0.1468 N( 577 GLY* 42) 8.37865992 +1 1.87058248 +1 11.07046685 +1 -0.4823 C( 578 GLY* 42) 8.10279962 +1 0.66224694 +1 11.86141820 +1 -0.2314 C( 579 GLY* 42) 6.61834159 +1 0.37722032 +1 12.09816735 +1 0.6075 O( 580 GLY* 42) 6.25631841 +1 -0.74220130 +1 12.46741655 +1 -0.6704 H( 581 GLY* 42) 8.66499180 +1 2.70352216 +1 11.59191519 +1 0.3151 H( 582 GLY* 42) 8.54309632 +1 -0.24195559 +1 11.36033398 +1 0.2061 H( 583 GLY* 42) 8.61368453 +1 0.73476856 +1 12.85764966 +1 0.2118 N( 584 ASP* 43) 5.71417744 +1 1.40995388 +1 11.94895111 +1 -0.4859 C( 585 ASP* 43) 4.25002836 +1 1.19859456 +1 12.00700584 +1 0.0375 C( 586 ASP* 43) 3.72226331 +1 0.84677622 +1 10.59115153 +1 0.5460 O( 587 ASP* 43) 3.08967992 +1 -0.19384493 +1 10.38653017 +1 -0.6577 C( 588 ASP 43) 3.54004404 +1 2.42624501 +1 12.57748080 +1 -0.5127 C( 589 ASP 43) 4.02161526 +1 3.78834436 +1 12.08384620 +1 0.7816 O( 590 ASP 43) 4.80954303 +1 3.86446986 +1 11.09951515 +1 -0.8144 O( 591 ASP 43) 3.62782419 +1 4.79591518 +1 12.71357710 +1 -0.8232 H( 592 ASP* 43) 6.00598754 +1 2.33591183 +1 11.58469555 +1 0.3189 H( 593 ASP* 43) 4.03027354 +1 0.30371491 +1 12.66345795 +1 0.1889 H( 594 ASP 43) 2.44485974 +1 2.35113749 +1 12.39667802 +1 0.2062 H( 595 ASP 43) 3.62843039 +1 2.41582139 +1 13.68934004 +1 0.2108 N( 596 TYR* 44) 4.03941923 +1 1.70737884 +1 9.56785481 +1 -0.4719 C( 597 TYR* 44) 3.66338982 +1 1.42270772 +1 8.16755346 +1 -0.0139 C( 598 TYR* 44) 4.77933685 +1 0.53797171 +1 7.54965534 +1 0.5716 O( 599 TYR* 44) 5.49857106 +1 0.92754905 +1 6.62986508 +1 -0.6351 C( 600 TYR 44) 3.53071399 +1 2.73091294 +1 7.36945493 +1 -0.3061 C( 601 TYR 44) 2.33084194 +1 3.53609871 +1 7.77557794 +1 -0.0673 C( 602 TYR 44) 2.39142156 +1 4.39095750 +1 8.88592491 +1 -0.0731 C( 603 TYR 44) 1.14604903 +1 3.44639012 +1 7.02274622 +1 -0.0758 C( 604 TYR 44) 1.28169622 +1 5.15187780 +1 9.25707686 +1 -0.3501 C( 605 TYR 44) 0.02317150 +1 4.18677120 +1 7.37961404 +1 -0.2813 C( 606 TYR 44) 0.11150590 +1 5.03258048 +1 8.49647098 +1 0.3179 O( 607 TYR 44) -1.02975312 +1 5.74196638 +1 8.79621507 +1 -0.5336 H( 608 TYR* 44) 4.48852782 +1 2.63072102 +1 9.77174181 +1 0.3370 H( 609 TYR* 44) 2.69217738 +1 0.84726412 +1 8.13367696 +1 0.1831 H( 610 TYR 44) 4.45850187 +1 3.34465638 +1 7.48401980 +1 0.1655 H( 611 TYR 44) 3.48295508 +1 2.48680839 +1 6.28413068 +1 0.1698 H( 612 TYR 44) 3.31082793 +1 4.46779537 +1 9.47596944 +1 0.1639 H( 613 TYR 44) 1.10275146 +1 2.79978230 +1 6.13943876 +1 0.1653 H( 614 TYR 44) 1.32401389 +1 5.81935138 +1 10.11505452 +1 0.1815 H( 615 TYR 44) -0.90775927 +1 4.10356222 +1 6.81290953 +1 0.1977 H( 616 TYR 44) -0.90487668 +1 6.33358887 +1 9.59484592 +1 0.3660 N( 617 ALA* 45) 4.89367993 +1 -0.74088231 +1 8.05751133 +1 -0.4725 C( 618 ALA* 45) 6.03399734 +1 -1.61192601 +1 7.68955331 +1 0.0264 C( 619 ALA* 45) 5.55769481 +1 -2.83634635 +1 6.87488932 +1 0.5615 O( 620 ALA* 45) 6.18045463 +1 -3.90291405 +1 6.90810890 +1 -0.6780 C( 621 ALA 45) 6.77096876 +1 -2.06617562 +1 8.94419361 +1 -0.5100 H( 622 ALA* 45) 4.29162754 +1 -1.05971395 +1 8.83168878 +1 0.3124 H( 623 ALA* 45) 6.74189572 +1 -1.02895191 +1 7.02382637 +1 0.1874 H( 624 ALA 45) 6.10950099 +1 -2.52512520 +1 9.68856163 +1 0.1705 H( 625 ALA 45) 7.54908808 +1 -2.80491476 +1 8.70452151 +1 0.1815 H( 626 ALA 45) 7.26729261 +1 -1.20446348 +1 9.42726060 +1 0.1954 N( 627 ASN* 46) 4.47636837 +1 -2.68116640 +1 6.03528374 +1 -0.4479 C( 628 ASN* 46) 3.87585196 +1 -3.83589168 +1 5.34112284 +1 -0.0357 C( 629 ASN* 46) 3.54327600 +1 -3.48489196 +1 3.87006229 +1 0.6966 O( 630 ASN* 46) 3.77189066 +1 -2.33642251 +1 3.41381721 +1 -0.7635 C( 631 ASN 46) 2.59371326 +1 -4.29692354 +1 6.05881228 +1 -0.4561 C( 632 ASN 46) 2.91785282 +1 -5.36202332 +1 7.08037765 +1 0.6435 O( 633 ASN 46) 3.44297201 +1 -6.43517809 +1 6.77196588 +1 -0.6685 N( 634 ASN 46) 2.54982879 +1 -5.13620970 +1 8.38870887 +1 -0.5764 O( 635 ASN 46) 3.06149746 +1 -4.42513706 +1 3.18864185 +1 -0.7610 H( 636 ASN* 46) 3.90781050 +1 -1.81855733 +1 6.03668162 +1 0.3175 H( 637 ASN* 46) 4.62325838 +1 -4.68475957 +1 5.31438201 +1 0.1947 H( 638 ASN 46) 2.06184102 +1 -3.42212002 +1 6.49780630 +1 0.1991 H( 639 ASN 46) 1.88035167 +1 -4.73432334 +1 5.31795135 +1 0.2077 H( 640 ASN 46) 2.77961377 +1 -5.81770256 +1 9.10909665 +1 0.3018 H( 641 ASN 46) 2.22733974 +1 -4.23342818 +1 8.73314757 +1 0.2988