SUMMARY OF PM6 CALCULATION, Site No: 6578 MOPAC2012 (Version: 12.132M) Sat May 12 07:41:29 2012 No. of days left = 100 Empirical Formula: C202 H310 N55 O64 S6 = 637 atoms EPS=78.4 CHARGE=-1 PM6 PDBOUT geo_ref="Crambin_(solvated)_(1EJG).mop"10 SETUP OPT GNORM=10 PL MOZYME Crambin, solvated (1EJG) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -3242.33673 KCAL/MOL = -13565.93688 KJ/MOL FINAL STRESS = 28.44782 KCAL/MOL = 119.02566 KJ/MOL HEAT OF FORMATION = -3270.78455 KCAL/MOL = -13684.96254 KJ/MOL TOTAL DISTORTION = 36.25290 Angstroms AVERAGE DISTORTION = 0.05691 Angstroms per atom (all atoms) RMS DISTORTION = 0.06683 Angstroms per atom (all atoms) TOTAL ENERGY = -58576.49827 EV ELECTRONIC ENERGY = -2419299.09922 EV CORE-CORE REPULSION = 2359695.96885 EV DIELECTRIC ENERGY = -17.40194 EV GRADIENT NORM = 7.02364 DIPOLE = 89.73374 DEBYE NO. OF FILLED LEVELS = 907 CHARGE ON SYSTEM = -1 MOLECULAR WEIGHT = 4725.361 COSMO AREA = 2245.62 SQUARE ANGSTROMS COSMO VOLUME = 5632.90 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 579 O 276 31.03228 H 538 H 363 27.67382 H 280 O 587 6.10121 SCF CALCULATIONS = 6 COMPUTATION TIME = 4 MINUTES AND 51.321 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER PLANT PROTEIN 02-MAR-00 1EJG *TITLE CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY. *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CRAMBIN (PRO22,SER22/LEU25,ILE25); *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: CRAMBIN *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE ABYSSINICA; *SOURCE 3 ORGANISM_COMMON: ABYSSINIAN CRAMBE *KEYWDS VALENCE ELECTRON DENSITY, MULTI-SUBSTATE, MULTIPOLE *KEYWDS 2 REFINEMENT *EXPDTA X-RAY DIFFRACTION *AUTHOR C.JELSCH,M.M.TEETER,V.LAMZIN,V.PICHON-LESME,B.BLESSING, *AUTHOR 2 C.LECOMTE *REVDAT 3 01-APR-03 1EJG 1 JRNL *REVDAT 2 10-MAY-00 1EJG 1 COMPND ATOM *REVDAT 1 05-APR-00 1EJG 0 *JRNL AUTH C.JELSCH,M.M.TEETER,V.LAMZIN,V.PICHON-PESME, *JRNL AUTH 2 R.H.BLESSING,C.LECOMTE *JRNL TITL ACCURATE PROTEIN CRYSTALLOGRAPHY AT ULTRA-HIGH *JRNL TITL 2 RESOLUTION: VALENCE ELECTRON DISTRIBUTION IN *JRNL TITL 3 CRAMBIN. *JRNL REF PROC.NATL.ACAD.SCI.USA V. 97 3171 2000 *JRNL REFN ASTM PNASA6 US ISSN 0027-8424 *REMARK 1 *REMARK 2 *REMARK 2 RESOLUTION. 0.54 ANGSTROMS. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : MOLLY *REMARK 3 *REMARK 3 DATA USED IN REFINEMENT. *REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.54 *REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 22.37 *REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 *REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL *REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL *REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.6 *REMARK 3 NUMBER OF REFLECTIONS : 100989 *REMARK 3 *REMARK 3 FIT TO DATA USED IN REFINEMENT. *REMARK 3 CROSS-VALIDATION METHOD : NULL *REMARK 3 FREE R VALUE TEST SET SELECTION : 1 REFLECTION OUT OF 20 *REMARK 3 R VALUE (WORKING SET) : 0.090 *REMARK 3 FREE R VALUE : 0.094 *REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 *REMARK 3 FREE R VALUE TEST SET COUNT : 11220 *REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL *REMARK 3 *REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. *REMARK 3 TOTAL NUMBER OF BINS USED : NULL *REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 0.54 *REMARK 3 BIN RESOLUTION RANGE LOW (A) : 0.57 *REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL *REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 17547 *REMARK 3 BIN R VALUE (WORKING SET) : 0.1970 *REMARK 3 BIN FREE R VALUE : 0.2050 *REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.00 *REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL *REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL *REMARK 3 *REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. *REMARK 3 PROTEIN ATOMS : 831 *REMARK 3 NUCLEIC ACID ATOMS : 0 *REMARK 3 HETEROGEN ATOMS : 0 *REMARK 3 SOLVENT ATOMS : 0 *REMARK 3 *REMARK 3 B VALUES. *REMARK 3 FROM WILSON PLOT (A**2) : 2.80 *REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL *REMARK 3 OVERALL ANISOTROPIC B VALUE. *REMARK 3 B11 (A**2) : NULL *REMARK 3 B22 (A**2) : NULL *REMARK 3 B33 (A**2) : NULL *REMARK 3 B12 (A**2) : NULL *REMARK 3 B13 (A**2) : NULL *REMARK 3 B23 (A**2) : NULL *REMARK 3 *REMARK 3 ESTIMATED COORDINATE ERROR. *REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL *REMARK 3 ESD FROM SIGMAA (A) : NULL *REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL *REMARK 3 *REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. *REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL *REMARK 3 ESD FROM C-V SIGMAA (A) : NULL *REMARK 3 *REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. *REMARK 3 BOND LENGTHS (A) : 0.023 *REMARK 3 BOND ANGLES (DEGREES) : 2.70 *REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL *REMARK 3 IMPROPER ANGLES (DEGREES) : NULL *REMARK 3 *REMARK 3 ISOTROPIC THERMAL MODEL : NULL *REMARK 3 *REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA *REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL *REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL *REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL *REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL *REMARK 3 *REMARK 3 NCS MODEL : NULL *REMARK 3 *REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT *REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL *REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL *REMARK 3 *REMARK 3 PARAMETER FILE 1 : SHELXL97 DICTIONARY *REMARK 3 PARAMETER FILE 2 : NULL *REMARK 3 TOPOLOGY FILE 1 : NULL *REMARK 3 TOPOLOGY FILE 2 : NULL *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: SHELX97 FOLLOWED BY MOLLY *REMARK 3 (N.K.HANSEN & P.COPPENS ACTA CRYSTALLOGR. A34, 909-921) *REMARK 3 REFINEMENT OF ELECTRON DENSITY. *REMARK 4 *REMARK 4 1EJG COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 *REMARK 4 *REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. *REMARK 4 REMEDIATED DATA FILE REVISION 3.101 (2007-05-29) *REMARK 100 *REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . *REMARK 100 THE RCSB ID CODE IS RCSB010638. *REMARK 200 *REMARK 200 EXPERIMENTAL DETAILS *REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION *REMARK 200 DATE OF DATA COLLECTION : 31-MAY-1997 *REMARK 200 TEMPERATURE (KELVIN) : 100.0 *REMARK 200 PH : 7.00 *REMARK 200 NUMBER OF CRYSTALS USED : 1 *REMARK 200 *REMARK 200 SYNCHROTRON (Y/N) : Y *REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG *REMARK 200 BEAMLINE : BW7A *REMARK 200 X-RAY GENERATOR MODEL : NULL *REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M *REMARK 200 WAVELENGTH OR RANGE (A) : 0.54 *REMARK 200 MONOCHROMATOR : NULL *REMARK 200 OPTICS : NULL *REMARK 200 *REMARK 200 DETECTOR TYPE : IMAGE PLATE *REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH *REMARK 200 INTENSITY-INTEGRATION SOFTWARE : SOFTWARE AT SYNCHROTRON *REMARK 200 DATA SCALING SOFTWARE : DREAR *REMARK 200 *REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 79868 *REMARK 200 RESOLUTION RANGE HIGH (A) : 0.540 *REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 *REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 3.000 *REMARK 200 *REMARK 200 OVERALL. *REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6 *REMARK 200 DATA REDUNDANCY : 4.500 *REMARK 200 R MERGE (I) : 0.05500 *REMARK 200 R SYM (I) : NULL *REMARK 200 FOR THE DATA SET : 8.2000 *REMARK 200 *REMARK 200 IN THE HIGHEST RESOLUTION SHELL. *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.54 *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.55 *REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 *REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 *REMARK 200 R MERGE FOR SHELL (I) : 0.14760 *REMARK 200 R SYM FOR SHELL (I) : NULL *REMARK 200 FOR SHELL : NULL *REMARK 200 *REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH *REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL *REMARK 200 SOFTWARE USED: ALREADY SOLVED *REMARK 200 STARTING MODEL: NULL *REMARK 200 *REMARK 200 REMARK: NULL *REMARK 280 *REMARK 280 CRYSTAL *REMARK 280 SOLVENT CONTENT, VS (%): 30.00 *REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.40 *REMARK 280 *REMARK 280 CRYSTALLIZATION CONDITIONS: THE PROTEIN (40 MG/ML IN 80% *REMARK 280 ETHANOL) IS EQUILIBRATED AGAINST 60% ETHANOL. NOT BUFFERED., *REMARK 280 PH 7, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 20K *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY *REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 *REMARK 290 *REMARK 290 SYMOP SYMMETRY *REMARK 290 NNNMMM OPERATOR *REMARK 290 1555 X,Y,Z *REMARK 290 2555 -X,1/2+Y,-Z *REMARK 290 *REMARK 290 WHERE NNN -> OPERATOR NUMBER *REMARK 290 MMM -> TRANSLATION VECTOR *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS *REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM *REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY *REMARK 290 RELATED MOLECULES. *REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.24900 *REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 *REMARK 290 *REMARK 290 REMARK: NULL *REMARK 300 *REMARK 300 BIOMOLECULE: 1 *REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT *REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR *REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). *REMARK 350 *REMARK 350 GENERATING THE BIOMOLECULE *REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN *REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE *REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS *REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND *REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. *REMARK 350 *REMARK 350 BIOMOLECULE: 1 *REMARK 350 APPLY THE FOLLOWING TO CHAINS: A *REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS *REMARK 500 *REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES *REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE *REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN *REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). *REMARK 500 *REMARK 500 STANDARD TABLE: *REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3) *REMARK 500 *REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 *REMARK 500 *REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION *REMARK 500 PRO A 22 CB PRO A 22 CG 0.156 *REMARK 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: 1CBN RELATED DB: PDB *REMARK 900 CRAMBIN AT 130K AND 0.83 A. TWO SEQUENCE FORMS. *REMARK 900 RELATED ID: 1CRN RELATED DB: PDB *REMARK 900 CRAMBIN AT 1.5 A AND ROOM TEMPERATURE. TWO SEQUENCE FORMS. *REMARK 900 RELATED ID: 1AB1 RELATED DB: PDB *REMARK 900 CRAMBIN AT 150 K IN THE PURE SER22/ILE25 SEQUENCE FORMS. *REMARK 900 RELATED ID: 1CNR RELATED DB: PDB *REMARK 900 CRAMBIN AT 150K AND 1.05 A RESOLUTION. PURE PRO22/LEU25 *REMARK 900 FORM OF CRAMBIN. *DBREF 1EJG A 1 46 UNP P01542 CRAM_CRAAB 1 46 *SEQRES 1 A 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE *SEQRES 2 A 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA LEU CYS *SEQRES 3 A 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR *SEQRES 4 A 46 CYS PRO GLY ASP TYR ALA ASN *HELIX 1 1 SER A 6 LEU A 18 1 13 *HELIX 2 2 PRO A 22 GLY A 31 1 10 *SHEET 1 A 2 THR A 2 CYS A 3 0 *SHEET 2 A 2 ILE A 33 ILE A 34 -1 N ILE A 33 O CYS A 3 *SSBOND 1 CYS A 3 CYS A 40 *SSBOND 2 CYS A 4 CYS A 32 *SSBOND 3 CYS A 16 CYS A 26 *CRYST1 40.824 18.498 22.371 90.00 90.47 90.00 P 1 21 1 2 *ORIGX1 1.000000 0.000000 0.000000 0.00000 *ORIGX2 0.000000 1.000000 0.000000 0.00000 *ORIGX3 0.000000 0.000000 1.000000 0.00000 *SCALE1 0.024495 0.000000 0.000201 0.00000 *SCALE2 0.000000 0.054060 0.000000 0.00000 *SCALE3 0.000000 0.000000 0.044702 0.00000 EPS=78.4 CHARGE=-1 PM6 PDBOUT geo_ref="Crambin_(solvated)_(1EJG).mop"10 SETUP OPT GNORM=10 PL MOZYME Crambin, solvated (1EJG) N( 1 THR* 1) 7.79732099 +1 4.40000320 +1 -3.33570125 +1 -0.0421 C( 2 THR* 1) 7.80697831 +1 3.13707819 +1 -2.51084694 +1 -0.2969 C( 3 THR* 1) 6.48507599 +1 3.09578615 +1 -1.75632394 +1 0.5716 O( 4 THR* 1) 5.94893093 +1 4.11872250 +1 -1.33854661 +1 -0.6063 C( 5 THR 1) 8.98556903 +1 3.15170222 +1 -1.48950084 +1 0.2528 O( 6 THR 1) 10.15645076 +1 3.23439506 +1 -2.30774052 +1 -0.6221 C( 7 THR 1) 9.03243106 +1 1.86995106 +1 -0.68262966 +1 -0.5676 H( 8 THR* 1) 7.93189713 +1 2.24747980 +1 -3.20283893 +1 0.2545 H( 9 THR 1) 8.91973408 +1 4.06002351 +1 -0.83829642 +1 0.1466 H( 10 THR 1) 10.76177860 +1 3.96408590 +1 -1.95878394 +1 0.3648 H( 11 THR 1) 9.88631957 +1 1.88105128 +1 0.01074518 +1 0.1870 H( 12 THR 1) 9.15787128 +1 0.97950042 +1 -1.31826503 +1 0.1967 H( 13 THR 1) 8.13264822 +1 1.71674564 +1 -0.06941903 +1 0.1856 H( 14 THR* 1) 8.64436661 +1 4.44789548 +1 -3.93168472 +1 0.2998 H( 15 THR* 1) 7.76166549 +1 5.24670563 +1 -2.71863125 +1 0.2899 H( 16 THR* 1) 6.97016016 +1 4.42009126 +1 -3.95842664 +1 0.2786 N( 17 THR* 2) 5.92211143 +1 1.86180263 +1 -1.59076164 +1 -0.4053 C( 18 THR* 2) 4.68839511 +1 1.76461381 +1 -0.80051628 +1 -0.1996 C( 19 THR* 2) 5.02252019 +1 1.04079375 +1 0.50752827 +1 0.5808 O( 20 THR* 2) 5.82805873 +1 0.11181291 +1 0.56657988 +1 -0.6250 C( 21 THR 2) 3.58800782 +1 1.00939317 +1 -1.58208969 +1 0.2352 O( 22 THR 2) 4.07371507 +1 -0.27720407 +1 -2.02703794 +1 -0.6019 C( 23 THR 2) 3.14074104 +1 1.83201158 +1 -2.77409029 +1 -0.5370 H( 24 THR* 2) 6.32387274 +1 0.99838858 +1 -1.97802806 +1 0.3255 H( 25 THR* 2) 4.29918044 +1 2.81979984 +1 -0.57390332 +1 0.2453 H( 26 THR 2) 2.73007014 +1 0.77214374 +1 -0.90855936 +1 0.1386 H( 27 THR 2) 5.00996101 +1 -0.43880218 +1 -1.74693817 +1 0.3424 H( 28 THR 2) 2.41716375 +1 1.28254746 +1 -3.39231498 +1 0.1861 H( 29 THR 2) 3.96931223 +1 2.11241051 +1 -3.44034631 +1 0.1879 H( 30 THR 2) 2.65853128 +1 2.76591367 +1 -2.44332106 +1 0.1764 N( 31 CYS* 3) 4.27855946 +1 1.47723234 +1 1.57194755 +1 -0.4578 C( 32 CYS* 3) 4.48694874 +1 0.94729030 +1 2.92934276 +1 -0.0105 C( 33 CYS* 3) 3.07176239 +1 0.67376808 +1 3.46698894 +1 0.5602 O( 34 CYS* 3) 2.15178658 +1 1.48386334 +1 3.32615378 +1 -0.6458 C( 35 CYS 3) 5.15268447 +1 1.96925132 +1 3.84376961 +1 -0.3789 S( 36 CYS 3) 6.67010308 +1 2.59410730 +1 3.10873303 +1 -0.0241 H( 37 CYS* 3) 3.60396880 +1 2.26610619 +1 1.47776680 +1 0.3344 H( 38 CYS* 3) 5.10342510 +1 0.00175180 +1 2.87945741 +1 0.1980 H( 39 CYS 3) 4.48855460 +1 2.84786109 +1 4.01584642 +1 0.1993 H( 40 CYS 3) 5.34837915 +1 1.50830474 +1 4.84480409 +1 0.2122 N( 41 CYS* 4) 2.87992334 +1 -0.50406904 +1 4.13715009 +1 -0.4485 C( 42 CYS* 4) 1.51143197 +1 -0.82931877 +1 4.57550937 +1 -0.0397 C( 43 CYS* 4) 1.55077112 +1 -0.98822608 +1 6.10509062 +1 0.5518 O( 44 CYS* 4) 2.51149823 +1 -1.42883887 +1 6.72535917 +1 -0.5956 C( 45 CYS 4) 0.99244390 +1 -2.09365771 +1 3.90654797 +1 -0.3420 S( 46 CYS 4) 0.68255238 +1 -1.78218437 +1 2.15146240 +1 -0.0664 H( 47 CYS* 4) 3.63324521 +1 -1.20319353 +1 4.32681900 +1 0.3490 H( 48 CYS* 4) 0.84067606 +1 0.05103316 +1 4.31108159 +1 0.1939 H( 49 CYS 4) 1.73824323 +1 -2.92488746 +1 3.96269862 +1 0.2102 H( 50 CYS 4) 0.07749426 +1 -2.47444024 +1 4.40364015 +1 0.1891 N( 51 PRO* 5) 0.41268581 +1 -0.59341402 +1 6.77516573 +1 -0.4174 C( 52 PRO* 5) 0.35422562 +1 -0.59310215 +1 8.26437458 +1 -0.0209 C( 53 PRO* 5) 0.24213256 +1 -2.00983826 +1 8.85498623 +1 0.5875 O( 54 PRO* 5) 0.52526335 +1 -2.21930397 +1 10.03274508 +1 -0.6477 C( 55 PRO 5) -0.91895160 +1 0.21322287 +1 8.58510354 +1 -0.2794 C( 56 PRO 5) -1.81096286 +1 0.04654338 +1 7.34321904 +1 -0.2765 C( 57 PRO 5) -0.81696380 +1 0.01566003 +1 6.17482236 +1 -0.0975 H( 58 PRO* 5) 1.28582287 +1 -0.11875125 +1 8.68723865 +1 0.1924 H( 59 PRO 5) -1.41593545 +1 -0.12606839 +1 9.50838825 +1 0.1714 H( 60 PRO 5) -0.65396850 +1 1.28038793 +1 8.73404427 +1 0.1727 H( 61 PRO 5) -2.39051712 +1 -0.89547971 +1 7.39574984 +1 0.1540 H( 62 PRO 5) -2.54040910 +1 0.86778234 +1 7.23831875 +1 0.1691 H( 63 PRO 5) -1.18370606 +1 -0.57860747 +1 5.31568691 +1 0.1459 H( 64 PRO 5) -0.59725057 +1 1.05150124 +1 5.81892987 +1 0.1596 N( 65 SER* 6) -0.21492477 +1 -3.01092431 +1 8.02571298 +1 -0.4442 C( 66 SER* 6) -0.38772560 +1 -4.39410424 +1 8.49907599 +1 -0.0761 C( 67 SER* 6) -0.32398257 +1 -5.31182633 +1 7.26411598 +1 0.5926 O( 68 SER* 6) -0.39525068 +1 -4.88989051 +1 6.11225913 +1 -0.6186 C( 69 SER 6) -1.73704190 +1 -4.58946903 +1 9.21783155 +1 -0.0264 O( 70 SER 6) -2.76366030 +1 -4.52495447 +1 8.20350635 +1 -0.5983 H( 71 SER* 6) -0.51878330 +1 -2.83113857 +1 7.06504646 +1 0.2988 H( 72 SER* 6) 0.45648335 +1 -4.64015976 +1 9.22041495 +1 0.2184 H( 73 SER 6) -1.78666470 +1 -5.57259983 +1 9.72258816 +1 0.1518 H( 74 SER 6) -1.91508603 +1 -3.78650840 +1 9.95955726 +1 0.1596 H( 75 SER 6) -3.61737143 +1 -4.83921944 +1 8.59059935 +1 0.3467 N( 76 ILE* 7) -0.22417957 +1 -6.65411549 +1 7.57446258 +1 -0.4912 C( 77 ILE* 7) -0.27857468 +1 -7.71831393 +1 6.54783236 +1 -0.0636 C( 78 ILE* 7) -1.56309759 +1 -7.58562957 +1 5.70708410 +1 0.5754 O( 79 ILE* 7) -1.50930808 +1 -7.53003908 +1 4.48262603 +1 -0.6217 C( 80 ILE 7) -0.22273690 +1 -9.12365351 +1 7.20951356 +1 -0.0525 C( 81 ILE 7) 1.17384917 +1 -9.37853289 +1 7.80985536 +1 -0.2584 C( 82 ILE 7) -0.62109355 +1 -10.21134707 +1 6.20763026 +1 -0.5057 C( 83 ILE 7) 2.28082214 +1 -9.46058449 +1 6.76374181 +1 -0.4627 H( 84 ILE* 7) -0.08348699 +1 -6.95674300 +1 8.54587346 +1 0.3148 H( 85 ILE* 7) 0.58884480 +1 -7.59883632 +1 5.83845278 +1 0.1843 H( 86 ILE 7) -0.96490690 +1 -9.14393576 +1 8.05096306 +1 0.1445 H( 87 ILE 7) 1.41621912 +1 -8.58825385 +1 8.54832975 +1 0.1386 H( 88 ILE 7) 1.13731052 +1 -10.32546105 +1 8.38852053 +1 0.1508 H( 89 ILE 7) -1.28418361 +1 -9.85734985 +1 5.40924335 +1 0.1614 H( 90 ILE 7) -1.14868024 +1 -11.03058511 +1 6.71234253 +1 0.1692 H( 91 ILE 7) 0.25515908 +1 -10.64674957 +1 5.70515560 +1 0.1736 H( 92 ILE 7) 3.25096975 +1 -9.67321717 +1 7.22817390 +1 0.1560 H( 93 ILE 7) 2.38105993 +1 -8.52652779 +1 6.19929766 +1 0.1437 H( 94 ILE 7) 2.08186256 +1 -10.26253941 +1 6.03599713 +1 0.1584 N( 95 VAL* 8) -2.76761420 +1 -7.56084707 +1 6.38587983 +1 -0.4824 C( 96 VAL* 8) -4.05876548 +1 -7.49584160 +1 5.66130974 +1 -0.0797 C( 97 VAL* 8) -4.04194021 +1 -6.33197421 +1 4.66388246 +1 0.5934 O( 98 VAL* 8) -4.48537800 +1 -6.44149641 +1 3.52441314 +1 -0.6327 C( 99 VAL 8) -5.23749098 +1 -7.34853170 +1 6.66724011 +1 0.0026 C( 100 VAL 8) -6.48308998 +1 -6.76876085 +1 5.99476642 +1 -0.5125 C( 101 VAL 8) -5.53130595 +1 -8.72323166 +1 7.26374241 +1 -0.5098 H( 102 VAL* 8) -2.80332417 +1 -7.55132137 +1 7.40724688 +1 0.3063 H( 103 VAL* 8) -4.19254958 +1 -8.43832921 +1 5.05864725 +1 0.1918 H( 104 VAL 8) -4.93124228 +1 -6.64938066 +1 7.48740710 +1 0.1328 H( 105 VAL 8) -6.30799605 +1 -5.77064509 +1 5.57381481 +1 0.1608 H( 106 VAL 8) -7.30107904 +1 -6.66118880 +1 6.72275900 +1 0.1744 H( 107 VAL 8) -6.85422999 +1 -7.41303145 +1 5.18783161 +1 0.1692 H( 108 VAL 8) -4.65925082 +1 -9.13081423 +1 7.78890242 +1 0.1624 H( 109 VAL 8) -5.81734918 +1 -9.44492187 +1 6.48642652 +1 0.1686 H( 110 VAL 8) -6.35977180 +1 -8.67338946 +1 7.98144523 +1 0.1709 N( 111 ALA* 9) -3.54909175 +1 -5.13060131 +1 5.13852354 +1 -0.4979 C( 112 ALA* 9) -3.53864884 +1 -3.93901296 +1 4.26658438 +1 0.0293 C( 113 ALA* 9) -2.67249266 +1 -4.18022973 +1 3.00747225 +1 0.5610 O( 114 ALA* 9) -3.09675529 +1 -3.83183066 +1 1.90587000 +1 -0.6384 C( 115 ALA 9) -3.04958029 +1 -2.73075514 +1 5.04482569 +1 -0.5088 H( 116 ALA* 9) -3.10342526 +1 -5.04528785 +1 6.06414194 +1 0.3171 H( 117 ALA* 9) -4.59063303 +1 -3.76915016 +1 3.89687845 +1 0.1677 H( 118 ALA 9) -3.67259426 +1 -2.56867959 +1 5.94088673 +1 0.1900 H( 119 ALA 9) -3.12943265 +1 -1.81722588 +1 4.43599120 +1 0.1888 H( 120 ALA 9) -2.01174226 +1 -2.85100600 +1 5.38266775 +1 0.1673 N( 121 ARG* 10) -1.44502702 +1 -4.78347386 +1 3.17571693 +1 -0.4691 C( 122 ARG* 10) -0.60083021 +1 -5.13726144 +1 2.01337672 +1 -0.0174 C( 123 ARG* 10) -1.30467500 +1 -6.13009533 +1 1.06483057 +1 0.5592 O( 124 ARG* 10) -1.29188621 +1 -5.93259003 +1 -0.15231044 +1 -0.6536 C( 125 ARG 10) 0.73111750 +1 -5.73538019 +1 2.48667172 +1 -0.2982 C( 126 ARG 10) 1.61812459 +1 -6.20098662 +1 1.33003785 +1 -0.2755 C( 127 ARG 10) 2.09567071 +1 -5.07807833 +1 0.40567611 +1 -0.0962 N( 128 ARG 10) 3.04134690 +1 -4.19580000 +1 1.13695122 +1 -0.4582 C( 129 ARG 10) 3.50509747 +1 -3.01986736 +1 0.60614860 +1 0.5437 N( 130 ARG 10) 3.22088271 +1 -2.64360507 +1 -0.68647289 +1 -0.5154 N( 131 ARG 10) 4.22578838 +1 -2.17110793 +1 1.42673041 +1 -0.5512 H( 132 ARG* 10) -1.13598761 +1 -5.12626213 +1 4.10282595 +1 0.3239 H( 133 ARG* 10) -0.42161223 +1 -4.20027300 +1 1.40783716 +1 0.1888 H( 134 ARG 10) 1.27696459 +1 -4.98667743 +1 3.10532454 +1 0.1786 H( 135 ARG 10) 0.54182097 +1 -6.59573505 +1 3.16754373 +1 0.1708 H( 136 ARG 10) 2.49745755 +1 -6.73812405 +1 1.75072012 +1 0.1711 H( 137 ARG 10) 1.08539327 +1 -6.95257672 +1 0.70760446 +1 0.1632 H( 138 ARG 10) 2.63176063 +1 -5.51660946 +1 -0.47166768 +1 0.1564 H( 139 ARG 10) 1.22779132 +1 -4.50336545 +1 0.00714193 +1 0.1487 H( 140 ARG 10) 3.17818845 +1 -4.38238596 +1 2.17998945 +1 0.3590 H( 141 ARG 10) 2.70890269 +1 -3.25006729 +1 -1.31400845 +1 0.3016 H( 142 ARG 10) 3.66387936 +1 -1.82604177 +1 -1.12100890 +1 0.3164 H( 143 ARG 10) 4.83211818 +1 -1.45920786 +1 1.01464911 +1 0.3048 H( 144 ARG 10) 4.49621232 +1 -2.49689561 +1 2.38351048 +1 0.3368 N( 145 SER* 11) -1.92693202 +1 -7.22439960 +1 1.61533234 +1 -0.4592 C( 146 SER* 11) -2.61393015 +1 -8.21097240 +1 0.75619756 +1 -0.0612 C( 147 SER* 11) -3.73790406 +1 -7.52981861 +1 -0.06337286 +1 0.5695 O( 148 SER* 11) -3.89833695 +1 -7.75579982 +1 -1.25817909 +1 -0.6126 C( 149 SER 11) -3.22380572 +1 -9.33994778 +1 1.60210213 +1 -0.0184 O( 150 SER 11) -2.10450332 +1 -10.04165554 +1 2.17086910 +1 -0.5893 H( 151 SER* 11) -1.91858993 +1 -7.41353452 +1 2.63503841 +1 0.3376 H( 152 SER* 11) -1.86983072 +1 -8.63742545 +1 0.02372685 +1 0.1961 H( 153 SER 11) -3.87273355 +1 -8.95568632 +1 2.41383577 +1 0.1508 H( 154 SER 11) -3.79293082 +1 -10.04408176 +1 0.96271639 +1 0.1562 H( 155 SER 11) -2.44030611 +1 -10.73256563 +1 2.79597680 +1 0.3497 N( 156 ASN* 12) -4.53189191 +1 -6.65092596 +1 0.64448254 +1 -0.4921 C( 157 ASN* 12) -5.60627388 +1 -5.86687721 +1 0.00374462 +1 0.0337 C( 158 ASN* 12) -5.04577735 +1 -4.92544102 +1 -1.08824966 +1 0.5493 O( 159 ASN* 12) -5.65242686 +1 -4.75034579 +1 -2.14291222 +1 -0.6337 C( 160 ASN 12) -6.32201417 +1 -4.98809717 +1 1.03548607 +1 -0.4658 C( 161 ASN 12) -7.24963506 +1 -5.79710406 +1 1.91579619 +1 0.6543 O( 162 ASN 12) -7.68686704 +1 -6.90472943 +1 1.59878717 +1 -0.6677 N( 163 ASN 12) -7.63849624 +1 -5.19740386 +1 3.08810395 +1 -0.5464 H( 164 ASN* 12) -4.37032124 +1 -6.47909103 +1 1.65603393 +1 0.3340 H( 165 ASN* 12) -6.33390978 +1 -6.57382540 +1 -0.49070972 +1 0.1968 H( 166 ASN 12) -5.57289347 +1 -4.42277655 +1 1.64428698 +1 0.2121 H( 167 ASN 12) -6.92347363 +1 -4.21048588 +1 0.50654999 +1 0.2003 H( 168 ASN 12) -8.27759300 +1 -5.66275486 +1 3.72442710 +1 0.3030 H( 169 ASN 12) -7.30506184 +1 -4.28977385 +1 3.38214636 +1 0.2915 N( 170 PHE* 13) -3.88422760 +1 -4.26209749 +1 -0.77560662 +1 -0.4801 C( 171 PHE* 13) -3.20785140 +1 -3.35819249 +1 -1.73184624 +1 -0.0014 C( 172 PHE* 13) -2.83786748 +1 -4.12047267 +1 -3.02099849 +1 0.5682 O( 173 PHE* 13) -3.08727118 +1 -3.64954438 +1 -4.12961103 +1 -0.6323 C( 174 PHE 13) -1.95714236 +1 -2.77064099 +1 -1.06009511 +1 -0.3564 C( 175 PHE 13) -1.20649200 +1 -1.85462073 +1 -1.98330712 +1 0.0807 C( 176 PHE 13) -0.17421323 +1 -2.37300531 +1 -2.78312896 +1 -0.2074 C( 177 PHE 13) -1.53163764 +1 -0.49090949 +1 -2.04907796 +1 -0.2170 C( 178 PHE 13) 0.53360740 +1 -1.52133329 +1 -3.63324870 +1 -0.1099 C( 179 PHE 13) -0.82272658 +1 0.35330533 +1 -2.91011036 +1 -0.1342 C( 180 PHE 13) 0.21570626 +1 -0.15915820 +1 -3.69370201 +1 -0.1851 H( 181 PHE* 13) -3.39732177 +1 -4.42045714 +1 0.13204320 +1 0.3363 H( 182 PHE* 13) -3.91783256 +1 -2.53820014 +1 -2.02856972 +1 0.1653 H( 183 PHE 13) -2.26301009 +1 -2.23032701 +1 -0.12973254 +1 0.2027 H( 184 PHE 13) -1.29452520 +1 -3.59515713 +1 -0.70077497 +1 0.1883 H( 185 PHE 13) 0.06961780 +1 -3.44059066 +1 -2.74988128 +1 0.1739 H( 186 PHE 13) -2.32841227 +1 -0.08943355 +1 -1.42143846 +1 0.1567 H( 187 PHE 13) 1.33841180 +1 -1.91979365 +1 -4.25353504 +1 0.1569 H( 188 PHE 13) -1.07830440 +1 1.41368420 +1 -2.96793507 +1 0.1528 H( 189 PHE 13) 0.79193293 +1 0.50033088 +1 -4.34410827 +1 0.1515 N( 190 ASN* 14) -2.25622609 +1 -5.35598098 +1 -2.85351534 +1 -0.4801 C( 191 ASN* 14) -1.78840538 +1 -6.12920451 +1 -4.02165863 +1 0.0205 C( 192 ASN* 14) -2.97686656 +1 -6.58632188 +1 -4.89567236 +1 0.5465 O( 193 ASN* 14) -2.88635285 +1 -6.58105464 +1 -6.12158739 +1 -0.6156 C( 194 ASN 14) -0.95920084 +1 -7.32503537 +1 -3.56282660 +1 -0.4644 C( 195 ASN 14) 0.40670975 +1 -6.87578716 +1 -3.08851729 +1 0.6436 O( 196 ASN 14) 0.94038013 +1 -5.82646759 +1 -3.45779827 +1 -0.6615 N( 197 ASN 14) 1.05712982 +1 -7.72468404 +1 -2.22555492 +1 -0.5542 H( 198 ASN* 14) -2.06300788 +1 -5.74715756 +1 -1.91196140 +1 0.3326 H( 199 ASN* 14) -1.15421635 +1 -5.45180122 +1 -4.67165583 +1 0.1936 H( 200 ASN 14) -1.49686838 +1 -7.90906111 +1 -2.77913044 +1 0.2112 H( 201 ASN 14) -0.82603030 +1 -8.04550580 +1 -4.40821757 +1 0.2267 H( 202 ASN 14) 1.99069666 +1 -7.51523499 +1 -1.89411230 +1 0.2946 H( 203 ASN 14) 0.65411776 +1 -8.59737694 +1 -1.90513021 +1 0.3015 N( 204 VAL* 15) -4.14594577 +1 -6.94609165 +1 -4.26032338 +1 -0.4691 C( 205 VAL* 15) -5.34634424 +1 -7.26839993 +1 -5.06335945 +1 -0.0721 C( 206 VAL* 15) -5.86385659 +1 -6.00802613 +1 -5.78815515 +1 0.5764 O( 207 VAL* 15) -6.17315716 +1 -6.02355487 +1 -6.97878333 +1 -0.6306 C( 208 VAL 15) -6.44437509 +1 -7.89714376 +1 -4.16604489 +1 0.0031 C( 209 VAL 15) -7.76968349 +1 -7.95064582 +1 -4.92399447 +1 -0.5152 C( 210 VAL 15) -5.99282927 +1 -9.29383148 +1 -3.73977161 +1 -0.5065 H( 211 VAL* 15) -4.22366002 +1 -6.99647427 +1 -3.23152887 +1 0.3217 H( 212 VAL* 15) -5.05311007 +1 -7.99426373 +1 -5.87752148 +1 0.1921 H( 213 VAL 15) -6.57863923 +1 -7.26115517 +1 -3.25307975 +1 0.1364 H( 214 VAL 15) -8.12418345 +1 -6.95176560 +1 -5.20789889 +1 0.1621 H( 215 VAL 15) -8.55379201 +1 -8.40485352 +1 -4.30435150 +1 0.1717 H( 216 VAL 15) -7.69170601 +1 -8.54891259 +1 -5.84076691 +1 0.1681 H( 217 VAL 15) -5.04749848 +1 -9.25803778 +1 -3.18092686 +1 0.1665 H( 218 VAL 15) -5.84580681 +1 -9.95285667 +1 -4.60486397 +1 0.1631 H( 219 VAL 15) -6.74049922 +1 -9.76779914 +1 -3.09284395 +1 0.1660 N( 220 CYS* 16) -5.95666852 +1 -4.85563140 +1 -5.03375958 +1 -0.4982 C( 221 CYS* 16) -6.34435522 +1 -3.55117744 +1 -5.62339836 +1 0.0018 C( 222 CYS* 16) -5.50479438 +1 -3.20772879 +1 -6.87509450 +1 0.5808 O( 223 CYS* 16) -5.99805035 +1 -2.67203942 +1 -7.86592022 +1 -0.6364 C( 224 CYS 16) -6.15657495 +1 -2.48550742 +1 -4.54681056 +1 -0.3629 S( 225 CYS 16) -6.57235761 +1 -0.85604869 +1 -5.18656284 +1 -0.0573 H( 226 CYS* 16) -5.64310350 +1 -4.84103060 +1 -4.04541116 +1 0.3269 H( 227 CYS* 16) -7.41940278 +1 -3.61581616 +1 -5.95991735 +1 0.1925 H( 228 CYS 16) -6.82667659 +1 -2.69799442 +1 -3.67999776 +1 0.2011 H( 229 CYS 16) -5.11451998 +1 -2.50973960 +1 -4.14343192 +1 0.2094 N( 230 ARG* 17) -4.17491871 +1 -3.56575173 +1 -6.84584269 +1 -0.4753 C( 231 ARG* 17) -3.27850192 +1 -3.23972727 +1 -7.97032179 +1 -0.0110 C( 232 ARG* 17) -3.46772212 +1 -4.18031965 +1 -9.17552873 +1 0.5506 O( 233 ARG* 17) -3.06783645 +1 -3.80853379 +1 -10.28869399 +1 -0.6782 C( 234 ARG 17) -1.81364233 +1 -3.32558831 +1 -7.51676610 +1 -0.2932 C( 235 ARG 17) -1.44889808 +1 -2.17263494 +1 -6.58250027 +1 -0.2921 C( 236 ARG 17) -1.25525552 +1 -0.84924745 +1 -7.32567421 +1 -0.0868 N( 237 ARG 17) 0.04745647 +1 -0.89101569 +1 -8.04188522 +1 -0.4355 C( 238 ARG 17) 0.34894174 +1 -0.11121734 +1 -9.13499114 +1 0.5205 N( 239 ARG 17) -0.53950934 +1 0.82084493 +1 -9.63701175 +1 -0.5185 N( 240 ARG 17) 1.62446059 +1 -0.15982995 +1 -9.63666612 +1 -0.4793 H( 241 ARG* 17) -3.73842097 +1 -3.98254469 +1 -6.00421834 +1 0.3270 H( 242 ARG* 17) -3.51638211 +1 -2.19828314 +1 -8.34102698 +1 0.1838 H( 243 ARG 17) -1.62545706 +1 -4.29727208 +1 -7.00861457 +1 0.1714 H( 244 ARG 17) -1.15174314 +1 -3.32724235 +1 -8.41012841 +1 0.1740 H( 245 ARG 17) -2.23486533 +1 -2.04468815 +1 -5.80157477 +1 0.1855 H( 246 ARG 17) -0.53329471 +1 -2.43602841 +1 -6.00911936 +1 0.1651 H( 247 ARG 17) -2.10156057 +1 -0.65522534 +1 -8.03213719 +1 0.1682 H( 248 ARG 17) -1.23531695 +1 0.00251502 +1 -6.60636321 +1 0.1411 H( 249 ARG 17) 0.71696953 +1 -1.61646824 +1 -7.74466001 +1 0.3312 H( 250 ARG 17) -1.54422047 +1 0.75175340 +1 -9.40702298 +1 0.3240 H( 251 ARG 17) -0.33056721 +1 1.26686981 +1 -10.53266270 +1 0.3188 H( 252 ARG 17) 2.31949849 +1 -0.80326423 +1 -9.26320792 +1 0.3234 H( 253 ARG 17) 1.88406027 +1 0.37053322 +1 -10.46600346 +1 0.3252 N( 254 LEU* 18) -4.06346142 +1 -5.40014601 +1 -9.00489067 +1 -0.4389 C( 255 LEU* 18) -4.16807454 +1 -6.37046518 +1 -10.11831423 +1 -0.0094 C( 256 LEU* 18) -4.81077148 +1 -5.77217112 +1 -11.38374911 +1 0.5655 O( 257 LEU* 18) -4.27453567 +1 -5.96098957 +1 -12.48284139 +1 -0.6796 C( 258 LEU 18) -4.96849656 +1 -7.60648058 +1 -9.70190892 +1 -0.3571 C( 259 LEU 18) -4.21003963 +1 -8.52978459 +1 -8.72620115 +1 0.0408 C( 260 LEU 18) -5.16061952 +1 -9.64922649 +1 -8.28781171 +1 -0.5164 C( 261 LEU 18) -2.94906361 +1 -9.11257001 +1 -9.36812746 +1 -0.5144 H( 262 LEU* 18) -4.44358898 +1 -5.70598478 +1 -8.08947236 +1 0.3295 H( 263 LEU* 18) -3.11765468 +1 -6.66838777 +1 -10.41664131 +1 0.1865 H( 264 LEU 18) -5.92951962 +1 -7.30184183 +1 -9.23276782 +1 0.1726 H( 265 LEU 18) -5.24004429 +1 -8.18279216 +1 -10.61172203 +1 0.1723 H( 266 LEU 18) -3.90811172 +1 -7.93529432 +1 -7.82405810 +1 0.1310 H( 267 LEU 18) -6.08698376 +1 -9.24223105 +1 -7.86573540 +1 0.1553 H( 268 LEU 18) -4.69526355 +1 -10.28791522 +1 -7.53006752 +1 0.1583 H( 269 LEU 18) -5.43799642 +1 -10.29121979 +1 -9.13342395 +1 0.1606 H( 270 LEU 18) -2.24879247 +1 -8.32196967 +1 -9.66370191 +1 0.1537 H( 271 LEU 18) -3.18448454 +1 -9.70235739 +1 -10.26155364 +1 0.1583 H( 272 LEU 18) -2.42601355 +1 -9.77292301 +1 -8.66651488 +1 0.1591 N( 273 PRO* 19) -5.96705855 +1 -5.02950932 +1 -11.32133146 +1 -0.3870 C( 274 PRO* 19) -6.54088583 +1 -4.42391016 +1 -12.55803778 +1 -0.0235 C( 275 PRO* 19) -5.74320439 +1 -3.21416575 +1 -13.07848880 +1 0.5740 O( 276 PRO* 19) -6.05418693 +1 -2.68840222 +1 -14.15122417 +1 -0.6740 C( 277 PRO 19) -7.95805821 +1 -3.97603485 +1 -12.14973507 +1 -0.2830 C( 278 PRO 19) -7.90725614 +1 -3.81999642 +1 -10.62207005 +1 -0.2823 C( 279 PRO 19) -6.89504965 +1 -4.87453039 +1 -10.15621961 +1 -0.0807 H( 280 PRO* 19) -6.55541181 +1 -5.18791678 +1 -13.38187027 +1 0.1893 H( 281 PRO 19) -8.26848094 +1 -3.04555873 +1 -12.65475326 +1 0.1688 H( 282 PRO 19) -8.69223933 +1 -4.75418962 +1 -12.43983509 +1 0.1713 H( 283 PRO 19) -7.57010391 +1 -2.80399306 +1 -10.33567607 +1 0.1507 H( 284 PRO 19) -8.89628433 +1 -3.97117421 +1 -10.15683805 +1 0.1660 H( 285 PRO 19) -6.35916680 +1 -4.55584492 +1 -9.23727613 +1 0.1693 H( 286 PRO 19) -7.39052267 +1 -5.84892024 +1 -9.94921886 +1 0.1513 N( 287 GLY* 20) -4.71011287 +1 -2.72671177 +1 -12.31430237 +1 -0.4479 C( 288 GLY* 20) -3.89527321 +1 -1.58393973 +1 -12.74517156 +1 -0.2367 C( 289 GLY* 20) -4.24186833 +1 -0.28780930 +1 -12.02152780 +1 0.5932 O( 290 GLY* 20) -3.73815997 +1 0.77998918 +1 -12.37285018 +1 -0.6503 H( 291 GLY* 20) -4.40161599 +1 -3.19358710 +1 -11.44282349 +1 0.3229 H( 292 GLY* 20) -2.81131701 +1 -1.80510025 +1 -12.56265470 +1 0.2063 H( 293 GLY* 20) -4.00659005 +1 -1.40899872 +1 -13.84699879 +1 0.2128 N( 294 THR* 21) -5.13016796 +1 -0.36121044 +1 -10.97172015 +1 -0.4442 C( 295 THR* 21) -5.51162415 +1 0.82175336 +1 -10.18192722 +1 -0.1120 C( 296 THR* 21) -4.24675968 +1 1.56879116 +1 -9.73400983 +1 0.5851 O( 297 THR* 21) -3.32010335 +1 0.97414055 +1 -9.17011689 +1 -0.6567 C( 298 THR 21) -6.22707307 +1 0.36079912 +1 -8.87571967 +1 0.2273 O( 299 THR 21) -7.22145785 +1 -0.59847053 +1 -9.27726633 +1 -0.6277 C( 300 THR 21) -6.89411525 +1 1.53407169 +1 -8.18734998 +1 -0.5599 H( 301 THR* 21) -5.53628701 +1 -1.24587016 +1 -10.65204583 +1 0.3061 H( 302 THR* 21) -6.19087690 +1 1.46696107 +1 -10.80210831 +1 0.1922 H( 303 THR 21) -5.49076719 +1 -0.15483705 +1 -8.21313695 +1 0.1442 H( 304 THR 21) -7.11915601 +1 -1.42632981 +1 -8.71991092 +1 0.3621 H( 305 THR 21) -7.58090107 +1 2.07527083 +1 -8.85018235 +1 0.1798 H( 306 THR 21) -6.14341631 +1 2.24562363 +1 -7.80666648 +1 0.1845 H( 307 THR 21) -7.48405953 +1 1.19429836 +1 -7.32501226 +1 0.1853 N( 308 PRO* 22) -4.22905569 +1 2.93180847 +1 -9.87409681 +1 -0.3572 C( 309 PRO* 22) -3.08225796 +1 3.73539005 +1 -9.37888617 +1 -0.0448 C( 310 PRO* 22) -2.81183829 +1 3.44290390 +1 -7.89977477 +1 0.5790 O( 311 PRO* 22) -3.68301728 +1 3.31965888 +1 -7.04315815 +1 -0.6193 C( 312 PRO 22) -3.52244086 +1 5.20168224 +1 -9.56087749 +1 -0.2757 C( 313 PRO 22) -4.49249354 +1 5.14851184 +1 -10.75505811 +1 -0.2769 C( 314 PRO 22) -5.19097778 +1 3.78202430 +1 -10.64478072 +1 -0.0812 H( 315 PRO* 22) -2.17886405 +1 3.50892414 +1 -10.00869640 +1 0.1807 H( 316 PRO 22) -4.03594560 +1 5.58010691 +1 -8.65596470 +1 0.1485 H( 317 PRO 22) -2.65547921 +1 5.86263907 +1 -9.73890377 +1 0.1764 H( 318 PRO 22) -5.21948934 +1 5.97960884 +1 -10.74680276 +1 0.1670 H( 319 PRO 22) -3.94073015 +1 5.22627965 +1 -11.71373054 +1 0.1650 H( 320 PRO 22) -6.15483049 +1 3.86140372 +1 -10.09590622 +1 0.1484 H( 321 PRO 22) -5.39541285 +1 3.33482286 +1 -11.64168351 +1 0.1606 N( 322 GLU* 23) -1.46528856 +1 3.44063616 +1 -7.58005122 +1 -0.4948 C( 323 GLU* 23) -1.01439446 +1 3.22406446 +1 -6.19179399 +1 -0.0327 C( 324 GLU* 23) -1.71763627 +1 4.19280510 +1 -5.22132758 +1 0.5626 O( 325 GLU* 23) -2.03354794 +1 3.81136365 +1 -4.09660428 +1 -0.6283 C( 326 GLU 23) 0.49986597 +1 3.42980118 +1 -6.04125396 +1 -0.2604 C( 327 GLU 23) 1.30628717 +1 2.37542626 +1 -6.78403730 +1 -0.4523 C( 328 GLU 23) 2.80253671 +1 2.49013864 +1 -6.47809626 +1 0.7729 O( 329 GLU 23) 3.28810750 +1 3.60090452 +1 -6.17484392 +1 -0.8023 O( 330 GLU 23) 3.48741816 +1 1.44363957 +1 -6.60104890 +1 -0.8522 H( 331 GLU* 23) -0.73810022 +1 3.61385051 +1 -8.28529570 +1 0.3239 H( 332 GLU* 23) -1.30255550 +1 2.18238957 +1 -5.87557034 +1 0.1684 H( 333 GLU 23) 0.80105781 +1 4.44244462 +1 -6.38894357 +1 0.1726 H( 334 GLU 23) 0.76276804 +1 3.40256956 +1 -4.96011134 +1 0.1665 H( 335 GLU 23) 0.96296730 +1 1.35556485 +1 -6.53377731 +1 0.1676 H( 336 GLU 23) 1.17767066 +1 2.48191873 +1 -7.88009747 +1 0.1751 N( 337 ALA* 24) -1.94804317 +1 5.48447519 +1 -5.64955227 +1 -0.4930 C( 338 ALA* 24) -2.50829799 +1 6.49417930 +1 -4.71988047 +1 0.0145 C( 339 ALA* 24) -3.94288254 +1 6.11138117 +1 -4.29159178 +1 0.5578 O( 340 ALA* 24) -4.31575961 +1 6.26905202 +1 -3.13236360 +1 -0.6142 C( 341 ALA 24) -2.49057097 +1 7.86896201 +1 -5.36136095 +1 -0.5218 H( 342 ALA* 24) -1.66460254 +1 5.80707371 +1 -6.58306618 +1 0.3209 H( 343 ALA* 24) -1.88735209 +1 6.49572573 +1 -3.77561201 +1 0.1814 H( 344 ALA 24) -1.46938907 +1 8.16095979 +1 -5.65716700 +1 0.1925 H( 345 ALA 24) -2.84267559 +1 8.63689123 +1 -4.65411930 +1 0.1954 H( 346 ALA 24) -3.12151542 +1 7.93850454 +1 -6.25835146 +1 0.1830 N( 347 LEU* 25) -4.77971156 +1 5.60074715 +1 -5.26618605 +1 -0.4737 C( 348 LEU* 25) -6.13871435 +1 5.12344253 +1 -4.93067548 +1 -0.0094 C( 349 LEU* 25) -6.09710783 +1 3.82685169 +1 -4.10002086 +1 0.5612 O( 350 LEU* 25) -6.86747454 +1 3.62771728 +1 -3.16426645 +1 -0.6220 C( 351 LEU 25) -6.94828222 +1 4.88118047 +1 -6.20641477 +1 -0.3579 C( 352 LEU 25) -7.44997179 +1 6.19947587 +1 -6.83516497 +1 0.0455 C( 353 LEU 25) -7.94673527 +1 5.92211088 +1 -8.26014256 +1 -0.5213 C( 354 LEU 25) -8.53942078 +1 6.83446707 +1 -5.96385969 +1 -0.5185 H( 355 LEU* 25) -4.43861091 +1 5.39098024 +1 -6.21030933 +1 0.2996 H( 356 LEU* 25) -6.63843692 +1 5.89908843 +1 -4.27555301 +1 0.1984 H( 357 LEU 25) -6.34552348 +1 4.31340292 +1 -6.94679073 +1 0.1629 H( 358 LEU 25) -7.82049859 +1 4.23253737 +1 -5.97519004 +1 0.1773 H( 359 LEU 25) -6.59170079 +1 6.91547988 +1 -6.89362482 +1 0.1178 H( 360 LEU 25) -8.90685934 +1 6.41357428 +1 -8.45942040 +1 0.1676 H( 361 LEU 25) -8.09884439 +1 4.85385575 +1 -8.45092126 +1 0.1573 H( 362 LEU 25) -7.23344039 +1 6.29149940 +1 -9.00581080 +1 0.1568 H( 363 LEU 25) -9.03341974 +1 7.66357361 +1 -6.48559743 +1 0.1635 H( 364 LEU 25) -8.12542419 +1 7.23960043 +1 -5.03238517 +1 0.1556 H( 365 LEU 25) -9.31872707 +1 6.11224445 +1 -5.69334960 +1 0.1618 N( 366 CYS* 26) -5.15267014 +1 2.87070030 +1 -4.43517153 +1 -0.4934 C( 367 CYS* 26) -5.04213760 +1 1.67064563 +1 -3.58336308 +1 -0.0010 C( 368 CYS* 26) -4.56016363 +1 2.03884633 +1 -2.15602982 +1 0.5456 O( 369 CYS* 26) -4.95590257 +1 1.36082303 +1 -1.20096423 +1 -0.6629 C( 370 CYS 26) -4.10019880 +1 0.63827951 +1 -4.17771215 +1 -0.3536 S( 371 CYS 26) -4.77565749 +1 -0.02102777 +1 -5.71363676 +1 -0.0178 H( 372 CYS* 26) -4.52652985 +1 2.95826141 +1 -5.25055456 +1 0.3282 H( 373 CYS* 26) -6.08116541 +1 1.23890699 +1 -3.43753360 +1 0.1923 H( 374 CYS 26) -3.10335528 +1 1.07492324 +1 -4.41961135 +1 0.1994 H( 375 CYS 26) -3.90581572 +1 -0.18109675 +1 -3.45134337 +1 0.1948 N( 376 ALA* 27) -3.73474817 +1 3.11886670 +1 -2.01676778 +1 -0.4603 C( 377 ALA* 27) -3.26040366 +1 3.60513363 +1 -0.70038224 +1 0.0351 C( 378 ALA* 27) -4.45856872 +1 4.08218453 +1 0.14704065 +1 0.5569 O( 379 ALA* 27) -4.68062668 +1 3.57951862 +1 1.24704984 +1 -0.6319 C( 380 ALA 27) -2.24648169 +1 4.71943296 +1 -0.90062950 +1 -0.5156 H( 381 ALA* 27) -3.41251603 +1 3.66287990 +1 -2.84324088 +1 0.3336 H( 382 ALA* 27) -2.79287802 +1 2.74994495 +1 -0.13516457 +1 0.1663 H( 383 ALA 27) -1.39938037 +1 4.37798301 +1 -1.51491223 +1 0.1802 H( 384 ALA 27) -1.84601358 +1 5.05127318 +1 0.07255456 +1 0.1949 H( 385 ALA 27) -2.67781439 +1 5.59827638 +1 -1.40751643 +1 0.1870 N( 386 THR* 28) -5.28625055 +1 5.05998725 +1 -0.36264195 +1 -0.4464 C( 387 THR* 28) -6.43400555 +1 5.49960752 +1 0.45542129 +1 -0.1031 C( 388 THR* 28) -7.47312269 +1 4.38390601 +1 0.68066270 +1 0.5900 O( 389 THR* 28) -8.17202120 +1 4.37509218 +1 1.69590630 +1 -0.6684 C( 390 THR 28) -7.14341713 +1 6.73903203 +1 -0.14483723 +1 0.2179 O( 391 THR 28) -7.43536055 +1 6.40035871 +1 -1.51207853 +1 -0.5953 C( 392 THR 28) -6.25775033 +1 7.96909657 +1 -0.07731212 +1 -0.5601 H( 393 THR* 28) -5.19647293 +1 5.44892735 +1 -1.31673336 +1 0.3324 H( 394 THR* 28) -6.04716514 +1 5.77147736 +1 1.48568690 +1 0.2043 H( 395 THR 28) -8.10719684 +1 6.90812655 +1 0.39317164 +1 0.1359 H( 396 THR 28) -8.19262303 +1 6.94467265 +1 -1.83548857 +1 0.3461 H( 397 THR 28) -6.75553628 +1 8.83774475 +1 -0.52750874 +1 0.1815 H( 398 THR 28) -5.30877061 +1 7.82352393 +1 -0.61124368 +1 0.1820 H( 399 THR 28) -6.01952921 +1 8.22791115 +1 0.96425796 +1 0.1816 N( 400 TYR* 29) -7.57495682 +1 3.40098434 +1 -0.27317565 +1 -0.4789 C( 401 TYR* 29) -8.50936642 +1 2.26117345 +1 -0.12179860 +1 -0.0072 C( 402 TYR* 29) -8.08604070 +1 1.32772938 +1 1.03285761 +1 0.5917 O( 403 TYR* 29) -8.92750590 +1 0.77682993 +1 1.73994192 +1 -0.6496 C( 404 TYR 29) -8.54699643 +1 1.52728494 +1 -1.47352323 +1 -0.3134 C( 405 TYR 29) -9.06978506 +1 0.12248028 +1 -1.44808115 +1 -0.0636 C( 406 TYR 29) -10.42876630 +1 -0.13715357 +1 -1.19101846 +1 -0.0553 C( 407 TYR 29) -8.20654266 +1 -0.94180670 +1 -1.74574002 +1 -0.0656 C( 408 TYR 29) -10.92051579 +1 -1.43935124 +1 -1.22711632 +1 -0.3032 C( 409 TYR 29) -8.67185335 +1 -2.25774838 +1 -1.77920760 +1 -0.3677 C( 410 TYR 29) -10.02739226 +1 -2.48565562 +1 -1.51292412 +1 0.3322 O( 411 TYR 29) -10.56234441 +1 -3.75215505 +1 -1.50873047 +1 -0.5132 H( 412 TYR* 29) -7.04873209 +1 3.46303903 +1 -1.16542207 +1 0.3282 H( 413 TYR* 29) -9.53297669 +1 2.65100688 +1 0.14606045 +1 0.1886 H( 414 TYR 29) -9.16703283 +1 2.14328309 +1 -2.16807280 +1 0.1872 H( 415 TYR 29) -7.52142176 +1 1.54206899 +1 -1.91964656 +1 0.1751 H( 416 TYR 29) -11.10482702 +1 0.69150389 +1 -0.96254119 +1 0.1661 H( 417 TYR 29) -7.14887423 +1 -0.74361461 +1 -1.94626768 +1 0.1509 H( 418 TYR 29) -11.97254465 +1 -1.65471668 +1 -1.04334771 +1 0.1912 H( 419 TYR 29) -8.00187630 +1 -3.08368616 +1 -2.00893729 +1 0.1757 H( 420 TYR 29) -9.88077310 +1 -4.44405431 +1 -1.74062048 +1 0.3561 N( 421 THR* 30) -6.73385140 +1 1.15698615 +1 1.25545362 +1 -0.4567 C( 422 THR* 30) -6.23032634 +1 0.12069539 +1 2.16770663 +1 -0.1503 C( 423 THR* 30) -5.63208177 +1 0.65969037 +1 3.47634326 +1 0.5732 O( 424 THR* 30) -5.45100565 +1 -0.11117338 +1 4.41804920 +1 -0.6330 C( 425 THR 30) -5.10025060 +1 -0.71680601 +1 1.48505513 +1 0.2321 O( 426 THR 30) -4.00716718 +1 0.14224357 +1 1.14599964 +1 -0.6100 C( 427 THR 30) -5.63466169 +1 -1.45171091 +1 0.27301448 +1 -0.5691 H( 428 THR* 30) -6.03067716 +1 1.63810083 +1 0.67058793 +1 0.3141 H( 429 THR* 30) -7.07902900 +1 -0.56927311 +1 2.45498026 +1 0.2080 H( 430 THR 30) -4.64965306 +1 -1.41972971 +1 2.22820976 +1 0.1551 H( 431 THR 30) -4.23448820 +1 0.71212800 +1 0.35004018 +1 0.3513 H( 432 THR 30) -4.83475356 +1 -2.03525773 +1 -0.19675070 +1 0.1818 H( 433 THR 30) -6.02342169 +1 -0.75689153 +1 -0.49146664 +1 0.1878 H( 434 THR 30) -6.44813816 +1 -2.13570738 +1 0.54426184 +1 0.1709 N( 435 GLY* 31) -5.29739053 +1 1.99589463 +1 3.54572537 +1 -0.4415 C( 436 GLY* 31) -4.43559353 +1 2.48629000 +1 4.62800597 +1 -0.2373 C( 437 GLY* 31) -2.93392961 +1 2.39719497 +1 4.36283446 +1 0.5958 O( 438 GLY* 31) -2.13747271 +1 2.89625142 +1 5.15842006 +1 -0.6320 H( 439 GLY* 31) -5.40436340 +1 2.62312349 +1 2.73113810 +1 0.3241 H( 440 GLY* 31) -4.68793968 +1 3.56040687 +1 4.82539741 +1 0.2084 H( 441 GLY* 31) -4.65262648 +1 1.92428852 +1 5.57389854 +1 0.2092 N( 442 CYS* 32) -2.48471707 +1 1.67743533 +1 3.26488611 +1 -0.4704 C( 443 CYS* 32) -1.07665263 +1 1.80603817 +1 2.84676485 +1 -0.0103 C( 444 CYS* 32) -0.79609519 +1 3.26901278 +1 2.39439110 +1 0.5597 O( 445 CYS* 32) -1.66437812 +1 4.09682870 +1 2.15650684 +1 -0.5942 C( 446 CYS 32) -0.75473419 +1 0.87289644 +1 1.68506740 +1 -0.3471 S( 447 CYS 32) -1.15203817 +1 -0.84821720 +1 2.08491035 +1 -0.0114 H( 448 CYS* 32) -3.14020890 +1 1.29845836 +1 2.56154741 +1 0.3165 H( 449 CYS* 32) -0.41673245 +1 1.58483530 +1 3.73807639 +1 0.1799 H( 450 CYS 32) -1.34557239 +1 1.13904317 +1 0.78032460 +1 0.1882 H( 451 CYS 32) 0.31667983 +1 0.97357545 +1 1.40040540 +1 0.2012 N( 452 ILE* 33) 0.54641601 +1 3.53808274 +1 2.22375953 +1 -0.4746 C( 453 ILE* 33) 1.01780004 +1 4.90145565 +1 1.94884373 +1 -0.0909 C( 454 ILE* 33) 2.09070012 +1 4.78602211 +1 0.85806490 +1 0.5786 O( 455 ILE* 33) 2.75099183 +1 3.77288239 +1 0.62291343 +1 -0.6432 C( 456 ILE 33) 1.60145139 +1 5.62006023 +1 3.20417164 +1 -0.0432 C( 457 ILE 33) 2.84318489 +1 4.89280691 +1 3.75199940 +1 -0.2664 C( 458 ILE 33) 0.50145993 +1 5.75023288 +1 4.25507133 +1 -0.4939 C( 459 ILE 33) 3.54374155 +1 5.68820846 +1 4.84808547 +1 -0.4602 H( 460 ILE* 33) 1.27949176 +1 2.84776013 +1 2.44985385 +1 0.3216 H( 461 ILE* 33) 0.14423973 +1 5.51505698 +1 1.57178719 +1 0.1955 H( 462 ILE 33) 1.90532948 +1 6.64968319 +1 2.88301870 +1 0.1399 H( 463 ILE 33) 2.54762314 +1 3.89821730 +1 4.14782862 +1 0.1476 H( 464 ILE 33) 3.55895105 +1 4.70583434 +1 2.92643848 +1 0.1294 H( 465 ILE 33) -0.38858765 +1 6.24447443 +1 3.84765370 +1 0.1590 H( 466 ILE 33) 0.85017237 +1 6.33617228 +1 5.11492846 +1 0.1648 H( 467 ILE 33) 0.18854123 +1 4.76910964 +1 4.63895596 +1 0.1695 H( 468 ILE 33) 4.41755831 +1 5.14860089 +1 5.22884699 +1 0.1414 H( 469 ILE 33) 2.87409366 +1 5.86642273 +1 5.70145705 +1 0.1615 H( 470 ILE 33) 3.88577489 +1 6.66512583 +1 4.48474134 +1 0.1541 N( 471 ILE* 34) 2.26125147 +1 5.95082928 +1 0.14405045 +1 -0.4656 C( 472 ILE* 34) 3.34335705 +1 6.09898324 +1 -0.84092111 +1 -0.0906 C( 473 ILE* 34) 4.32187286 +1 7.12033937 +1 -0.24172111 +1 0.5758 O( 474 ILE* 34) 3.96132181 +1 8.21559411 +1 0.18962282 +1 -0.6515 C( 475 ILE 34) 2.82479169 +1 6.67696988 +1 -2.18431325 +1 -0.0428 C( 476 ILE 34) 1.74511304 +1 5.75050593 +1 -2.76590250 +1 -0.2484 C( 477 ILE 34) 4.00706500 +1 6.83716410 +1 -3.14186255 +1 -0.5018 C( 478 ILE 34) 1.05144888 +1 6.39348195 +1 -3.95968149 +1 -0.4635 H( 479 ILE* 34) 1.70707189 +1 6.79337290 +1 0.33992664 +1 0.3178 H( 480 ILE* 34) 3.83746994 +1 5.09763329 +1 -1.01559997 +1 0.1972 H( 481 ILE 34) 2.37545024 +1 7.68454501 +1 -1.98811864 +1 0.1450 H( 482 ILE 34) 2.20120353 +1 4.78539834 +1 -3.06494206 +1 0.1395 H( 483 ILE 34) 0.99272139 +1 5.51279222 +1 -1.98802132 +1 0.1327 H( 484 ILE 34) 4.77860365 +1 7.50732148 +1 -2.74510574 +1 0.1580 H( 485 ILE 34) 3.67404602 +1 7.26703237 +1 -4.09729563 +1 0.1732 H( 486 ILE 34) 4.47664949 +1 5.87340365 +1 -3.36976446 +1 0.1580 H( 487 ILE 34) 0.27454967 +1 5.73438258 +1 -4.35398194 +1 0.1404 H( 488 ILE 34) 1.76195452 +1 6.59165912 +1 -4.77404822 +1 0.1611 H( 489 ILE 34) 0.58510457 +1 7.34900788 +1 -3.68868023 +1 0.1540 N( 490 ILE* 35) 5.63681179 +1 6.72999580 +1 -0.25467732 +1 -0.4522 C( 491 ILE* 35) 6.69658113 +1 7.64528089 +1 0.18628872 +1 -0.0933 C( 492 ILE* 35) 7.67807288 +1 7.76530068 +1 -0.98321483 +1 0.5713 O( 493 ILE* 35) 7.86706461 +1 6.87623777 +1 -1.81479003 +1 -0.6468 C( 494 ILE 35) 7.41338533 +1 7.14538218 +1 1.47213787 +1 -0.0368 C( 495 ILE 35) 8.08789477 +1 5.77931523 +1 1.25525862 +1 -0.2714 C( 496 ILE 35) 6.38970248 +1 7.10948114 +1 2.60646308 +1 -0.4911 C( 497 ILE 35) 9.01128429 +1 5.41276718 +1 2.41122806 +1 -0.4530 H( 498 ILE* 35) 5.93956896 +1 5.80640617 +1 -0.59545581 +1 0.3222 H( 499 ILE* 35) 6.22538576 +1 8.64963113 +1 0.41094864 +1 0.1939 H( 500 ILE 35) 8.20117806 +1 7.89874520 +1 1.72781258 +1 0.1352 H( 501 ILE 35) 7.31443482 +1 4.99459988 +1 1.13456557 +1 0.1436 H( 502 ILE 35) 8.67334811 +1 5.78936641 +1 0.30966049 +1 0.1456 H( 503 ILE 35) 5.92807202 +1 8.09298742 +1 2.76169252 +1 0.1623 H( 504 ILE 35) 6.85952827 +1 6.80757649 +1 3.54952169 +1 0.1628 H( 505 ILE 35) 5.58220566 +1 6.39608980 +1 2.39903280 +1 0.1600 H( 506 ILE 35) 9.49227546 +1 4.44305189 +1 2.23529178 +1 0.1509 H( 507 ILE 35) 8.45846799 +1 5.33900665 +1 3.35640398 +1 0.1503 H( 508 ILE 35) 9.80225143 +1 6.15867775 +1 2.55020358 +1 0.1493 N( 509 PRO* 36) 8.41335925 +1 8.92702424 +1 -1.04038294 +1 -0.4051 C( 510 PRO* 36) 9.41173811 +1 9.14440108 +1 -2.12180145 +1 -0.0301 C( 511 PRO* 36) 10.72557123 +1 8.39885162 +1 -1.82667840 +1 0.5820 O( 512 PRO* 36) 11.48937251 +1 8.10130292 +1 -2.74527745 +1 -0.6597 C( 513 PRO 36) 9.61895657 +1 10.66876889 +1 -2.14183186 +1 -0.2810 C( 514 PRO 36) 9.26310397 +1 11.13498161 +1 -0.71945654 +1 -0.2809 C( 515 PRO 36) 8.15398282 +1 10.17935164 +1 -0.25957849 +1 -0.0924 H( 516 PRO* 36) 9.01694640 +1 8.75074059 +1 -3.09636999 +1 0.1898 H( 517 PRO 36) 10.64093675 +1 10.95710331 +1 -2.43572863 +1 0.1694 H( 518 PRO 36) 8.93178626 +1 11.12282995 +1 -2.88524061 +1 0.1719 H( 519 PRO 36) 10.14215329 +1 11.06382865 +1 -0.04931728 +1 0.1611 H( 520 PRO 36) 8.92989111 +1 12.18631869 +1 -0.69630847 +1 0.1677 H( 521 PRO 36) 8.18760583 +1 9.98264926 +1 0.83188179 +1 0.1576 H( 522 PRO 36) 7.14435780 +1 10.57698045 +1 -0.50749071 +1 0.1565 N( 523 GLY* 37) 11.04058006 +1 8.16138226 +1 -0.50336296 +1 -0.4049 C( 524 GLY* 37) 12.18934765 +1 7.33289183 +1 -0.13422692 +1 -0.2560 C( 525 GLY* 37) 11.90409556 +1 5.84808871 +1 -0.32331081 +1 0.6030 O( 526 GLY* 37) 10.90635788 +1 5.38278816 +1 -0.86995932 +1 -0.6172 H( 527 GLY* 37) 10.37085537 +1 8.35195873 +1 0.24476333 +1 0.2996 H( 528 GLY* 37) 13.08480625 +1 7.61737811 +1 -0.75376496 +1 0.2240 H( 529 GLY* 37) 12.47150538 +1 7.55290989 +1 0.92903756 +1 0.2135 N( 530 ALA* 38) 12.87927454 +1 5.02968294 +1 0.22203943 +1 -0.5125 C( 531 ALA* 38) 12.83538507 +1 3.56451532 +1 0.05193652 +1 0.0116 C( 532 ALA* 38) 12.71312378 +1 2.84944556 +1 1.40908450 +1 0.5637 O( 533 ALA* 38) 12.66350812 +1 1.61802008 +1 1.45040038 +1 -0.6564 C( 534 ALA 38) 14.09581916 +1 3.06124560 +1 -0.63865571 +1 -0.5123 H( 535 ALA* 38) 13.73434797 +1 5.42160457 +1 0.63728941 +1 0.3203 H( 536 ALA* 38) 11.92173518 +1 3.28592209 +1 -0.55393138 +1 0.1765 H( 537 ALA 38) 14.19488634 +1 3.49154989 +1 -1.64533670 +1 0.1867 H( 538 ALA 38) 14.07033496 +1 1.96628210 +1 -0.74725112 +1 0.1872 H( 539 ALA 38) 15.00984706 +1 3.31269599 +1 -0.08224166 +1 0.1809 N( 540 THR* 39) 12.58262575 +1 3.60644142 +1 2.55575424 +1 -0.3990 C( 541 THR* 39) 12.71456165 +1 2.92056347 +1 3.84966542 +1 -0.1462 C( 542 THR* 39) 11.45511387 +1 3.29603831 +1 4.63295500 +1 0.5958 O( 543 THR* 39) 11.17671553 +1 4.40558826 +1 5.07213524 +1 -0.6246 C( 544 THR 39) 14.07381887 +1 3.17374754 +1 4.53753041 +1 0.0934 O( 545 THR 39) 15.03168186 +1 3.58274860 +1 3.76974209 +1 -0.8970 C( 546 THR 39) 14.23252263 +1 2.74475505 +1 5.78365872 +1 -0.0771 H( 547 THR* 39) 12.71480646 +1 4.61961399 +1 2.56027500 +1 0.3020 H( 548 THR* 39) 12.73443408 +1 1.79989465 +1 3.65975109 +1 0.1993 N( 549 CYS* 40) 10.58349845 +1 2.22537469 +1 4.72805059 +1 -0.4748 C( 550 CYS* 40) 9.27822022 +1 2.35297815 +1 5.39427288 +1 -0.0082 C( 551 CYS* 40) 9.51775920 +1 2.43018853 +1 6.91864435 +1 0.5627 O( 552 CYS* 40) 10.39620080 +1 1.77914994 +1 7.48932426 +1 -0.6597 C( 553 CYS 40) 8.41203832 +1 1.13857947 +1 5.10263877 +1 -0.3734 S( 554 CYS 40) 8.00751753 +1 1.05832046 +1 3.34747203 +1 -0.0505 H( 555 CYS* 40) 10.86597135 +1 1.28608970 +1 4.43118547 +1 0.3123 H( 556 CYS* 40) 8.79584150 +1 3.30615567 +1 5.02555555 +1 0.1839 H( 557 CYS 40) 8.93649063 +1 0.18922758 +1 5.36644313 +1 0.2124 H( 558 CYS 40) 7.48978739 +1 1.13022792 +1 5.73533507 +1 0.2233 N( 559 PRO* 41) 8.71681203 +1 3.29445333 +1 7.61584755 +1 -0.3562 C( 560 PRO* 41) 8.83927827 +1 3.45181705 +1 9.08737762 +1 -0.0356 C( 561 PRO* 41) 8.22189666 +1 2.23295789 +1 9.79933695 +1 0.5598 O( 562 PRO* 41) 7.50130971 +1 1.39815617 +1 9.26574381 +1 -0.5892 C( 563 PRO 41) 8.03049482 +1 4.72902121 +1 9.38174779 +1 -0.2769 C( 564 PRO 41) 6.93786183 +1 4.73973693 +1 8.29831921 +1 -0.2736 C( 565 PRO 41) 7.62056626 +1 4.14670723 +1 7.05665411 +1 -0.0891 H( 566 PRO* 41) 9.92269404 +1 3.54575472 +1 9.36459584 +1 0.1873 H( 567 PRO 41) 7.59746130 +1 4.74479186 +1 10.39711715 +1 0.1744 H( 568 PRO 41) 8.68686419 +1 5.61706235 +1 9.28996893 +1 0.1667 H( 569 PRO 41) 6.08082982 +1 4.11335233 +1 8.62624620 +1 0.1669 H( 570 PRO 41) 6.54445747 +1 5.75106231 +1 8.11309339 +1 0.1605 H( 571 PRO 41) 6.92616004 +1 3.54739600 +1 6.43662563 +1 0.1362 H( 572 PRO 41) 8.06628324 +1 4.94549186 +1 6.42088196 +1 0.1515 N( 573 GLY* 42) 8.53571703 +1 2.16143576 +1 11.14876053 +1 -0.4744 C( 574 GLY* 42) 8.12169727 +1 1.01422528 +1 11.97075399 +1 -0.2341 C( 575 GLY* 42) 6.61309106 +1 0.82901083 +1 12.11491090 +1 0.6088 O( 576 GLY* 42) 6.14571557 +1 -0.26632764 +1 12.43318309 +1 -0.6669 H( 577 GLY* 42) 9.06362236 +1 2.90129249 +1 11.62191722 +1 0.3178 H( 578 GLY* 42) 8.53454664 +1 0.06602177 +1 11.53825884 +1 0.2016 H( 579 GLY* 42) 8.56106261 +1 1.11857270 +1 12.99631816 +1 0.2113 N( 580 ASP* 43) 5.82123036 +1 1.94126677 +1 11.93899918 +1 -0.4919 C( 581 ASP* 43) 4.34630474 +1 1.90081689 +1 11.96308474 +1 0.0276 C( 582 ASP* 43) 3.70911016 +1 1.55759397 +1 10.59437594 +1 0.5681 O( 583 ASP* 43) 2.50700959 +1 1.30790463 +1 10.50782109 +1 -0.6430 C( 584 ASP 43) 3.84463852 +1 3.25542557 +1 12.46465406 +1 -0.5024 C( 585 ASP 43) 4.35863790 +1 4.51656847 +1 11.76017561 +1 0.7775 O( 586 ASP 43) 5.28140341 +1 4.44946078 +1 10.91679229 +1 -0.7834 O( 587 ASP 43) 3.84028160 +1 5.60626010 +1 12.12420862 +1 -0.8619 H( 588 ASP* 43) 6.21627323 +1 2.84687728 +1 11.61302463 +1 0.3270 H( 589 ASP* 43) 4.01178182 +1 1.07972597 +1 12.66861316 +1 0.1854 H( 590 ASP 43) 2.73668486 +1 3.26118356 +1 12.44133243 +1 0.2018 H( 591 ASP 43) 4.12494498 +1 3.34296880 +1 13.53949452 +1 0.2040 N( 592 TYR* 44) 4.55048008 +1 1.45865324 +1 9.50947422 +1 -0.4744 C( 593 TYR* 44) 4.07824371 +1 1.01586598 +1 8.18205901 +1 -0.0237 C( 594 TYR* 44) 5.11408477 +1 -0.02314276 +1 7.68592194 +1 0.5858 O( 595 TYR* 44) 5.77915651 +1 0.10555461 +1 6.66805759 +1 -0.5901 C( 596 TYR 44) 3.98574307 +1 2.18165968 +1 7.18590606 +1 -0.3005 C( 597 TYR 44) 2.81799541 +1 3.06905152 +1 7.49920628 +1 -0.0523 C( 598 TYR 44) 2.93364891 +1 4.10245238 +1 8.44335837 +1 -0.0717 C( 599 TYR 44) 1.59397379 +1 2.84146471 +1 6.85156328 +1 -0.0721 C( 600 TYR 44) 1.83921564 +1 4.91439423 +1 8.73640962 +1 -0.2959 C( 601 TYR 44) 0.48215363 +1 3.63219894 +1 7.13477696 +1 -0.3371 C( 602 TYR 44) 0.62854172 +1 4.66135014 +1 8.07384787 +1 0.3160 O( 603 TYR 44) -0.42161903 +1 5.49166250 +1 8.40194732 +1 -0.5326 H( 604 TYR* 44) 5.54723101 +1 1.72316250 +1 9.56831702 +1 0.3191 H( 605 TYR* 44) 3.06347490 +1 0.52589151 +1 8.28117927 +1 0.1858 H( 606 TYR 44) 4.93606295 +1 2.75505341 +1 7.18213344 +1 0.1624 H( 607 TYR 44) 3.88831815 +1 1.75372949 +1 6.16426220 +1 0.1567 H( 608 TYR 44) 3.88391877 +1 4.26676165 +1 8.96618582 +1 0.1723 H( 609 TYR 44) 1.50986583 +1 2.04037157 +1 6.11719093 +1 0.1424 H( 610 TYR 44) 1.91434271 +1 5.72014179 +1 9.46261658 +1 0.1807 H( 611 TYR 44) -0.47205092 +1 3.45548854 +1 6.63319946 +1 0.1939 H( 612 TYR 44) -1.24567201 +1 5.25896359 +1 7.88664493 +1 0.3609 N( 613 ALA* 45) 5.19624188 +1 -1.12778112 +1 8.52077390 +1 -0.4983 C( 614 ALA* 45) 6.31391041 +1 -2.09107870 +1 8.46501998 +1 0.0335 C( 615 ALA* 45) 6.04835120 +1 -3.23237115 +1 7.46012481 +1 0.5666 O( 616 ALA* 45) 6.93571433 +1 -4.05931416 +1 7.21475596 +1 -0.6997 C( 617 ALA 45) 6.51065531 +1 -2.69037501 +1 9.85362766 +1 -0.5158 H( 618 ALA* 45) 4.56191882 +1 -1.22086031 +1 9.32028469 +1 0.3004 H( 619 ALA* 45) 7.24672688 +1 -1.55871009 +1 8.12168521 +1 0.1834 H( 620 ALA 45) 6.69128297 +1 -1.89824142 +1 10.60027271 +1 0.1884 H( 621 ALA 45) 7.37278190 +1 -3.37075806 +1 9.87245318 +1 0.1851 H( 622 ALA 45) 5.63465175 +1 -3.26275148 +1 10.19136168 +1 0.1760 N( 623 ASN* 46) 4.80438736 +1 -3.30931930 +1 6.89387275 +1 -0.4337 C( 624 ASN* 46) 4.39627287 +1 -4.41690205 +1 6.01519125 +1 -0.0401 C( 625 ASN* 46) 4.12950871 +1 -3.93424453 +1 4.56402401 +1 0.6974 O( 626 ASN* 46) 4.56879072 +1 -2.82582480 +1 4.17241510 +1 -0.7692 C( 627 ASN 46) 3.12815554 +1 -5.05435214 +1 6.60513067 +1 -0.4432 C( 628 ASN 46) 3.36345304 +1 -5.65622163 +1 7.97211243 +1 0.6401 O( 629 ASN 46) 2.68013382 +1 -5.33882072 +1 8.95046846 +1 -0.6770 N( 630 ASN 46) 4.35467379 +1 -6.60113785 +1 8.08732962 +1 -0.5518 O( 631 ASN 46) 3.49963855 +1 -4.72971139 +1 3.82208577 +1 -0.7686 H( 632 ASN* 46) 4.10406858 +1 -2.56104760 +1 7.02005523 +1 0.3237 H( 633 ASN* 46) 5.23002680 +1 -5.17364211 +1 5.96050389 +1 0.1822 H( 634 ASN 46) 2.31865116 +1 -4.29150271 +1 6.69834595 +1 0.2040 H( 635 ASN 46) 2.73410157 +1 -5.81780253 +1 5.89876686 +1 0.2036 H( 636 ASN 46) 4.59258726 +1 -7.01290999 +1 8.98216371 +1 0.2979 H( 637 ASN 46) 4.92438546 +1 -6.89362993 +1 7.30208142 +1 0.2978