SUMMARY OF PM7 CALCULATION, Site No: 6578 MOPAC2012 (Version: 12.128M) Tue May 8 12:46:07 2012 No. of days left = 100 Empirical Formula: C280 H440 N81 O81 S6 Zn = 889 atoms SETUP GNORM=10 PDBOUT geo_ref="Zinc-bundle_(1EF4).mop"10 PL MOZYME OPT CHARGE=-3 Zinc bundle 1EF4 HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -3430.24460 KCAL/MOL = -14352.14339 KJ/MOL FINAL STRESS = 53.51879 KCAL/MOL = 223.92261 KJ/MOL HEAT OF FORMATION = -3483.76339 KCAL/MOL = -14576.06600 KJ/MOL TOTAL DISTORTION = 53.65140 Angstroms AVERAGE DISTORTION = 0.06035 Angstroms per atom (all atoms) RMS DISTORTION = 0.07759 Angstroms per atom (all atoms) TOTAL ENERGY = -80430.47224 EV ELECTRONIC ENERGY = -4084434.21409 EV CORE-CORE REPULSION = 4004003.74186 EV GRADIENT NORM = 8.71746 DIPOLE = 358.08371 DEBYE NO. OF FILLED LEVELS = 1246 CHARGE ON SYSTEM = -3 MOLECULAR WEIGHT = 6494.790 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 888 H 621 34.95833 H 887 H 666 32.39506 H 167 H 800 19.92375 SCF CALCULATIONS = 33 COMPUTATION TIME = 29 MINUTES AND 41.244 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER TRANSFERASE 07-FEB-00 1EF4 *TITLE SOLUTION STRUCTURE OF THE ESSENTIAL RNA POLYMERASE SUBUNIT *TITLE 2 RPB10 FROM METHANOBACTERIUM THERMOAUTOTROPHICUM *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: DNA-DIRECTED RNA POLYMERASE; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: SUBUNIT RPB10; *COMPND 5 SYNONYM: SUBUNIT N; *COMPND 6 EC: 2.7.7.6; *COMPND 7 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: METHANOBACTERIUM THERMOFORMICICUM; *SOURCE 3 ORGANISM_COMMON: BACTERIA; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET15B *KEYWDS THREE HELIX BUNDLE, ZINC BINDING, STRUCTURAL GENOMICS, PSI, *KEYWDS 2 PROTEIN STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS *KEYWDS 3 CONSORTIUM, NESG *EXPDTA NMR, 20 STRUCTURES *AUTHOR C.D.MACKERETH,C.H.ARROWSMITH,A.M.EDWARDS,L.P.MCINTOSH, *AUTHOR 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) *REVDAT 3 25-JAN-05 1EF4 1 JRNL AUTHOR KEYWDS REMARK *REVDAT 2 02-AUG-00 1EF4 1 JRNL *REVDAT 1 14-JUN-00 1EF4 0 *JRNL AUTH C.D.MACKERETH,C.H.ARROWSMITH,A.M.EDWARDS, *JRNL AUTH 2 L.P.MCINTOSH *JRNL TITL ZINC-BUNDLE STRUCTURE OF THE ESSENTIAL RNA *JRNL TITL 2 POLYMERASE SUBUNIT RPB10 FROM METHANOBACTERIUM *JRNL TITL 3 THERMOAUTOTROPHICUM. *JRNL REF PROC.NATL.ACAD.SCI.USA V. 97 6316 2000 *JRNL REFN ASTM PNASA6 US ISSN 0027-8424 *REMARK 1 *REMARK 2 *REMARK 2 RESOLUTION. NOT APPLICABLE. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : X-PLOR 3.851, ARIA 1999 *REMARK 3 AUTHORS : BRUNGER (X-PLOR), NILGES (ARIA) *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: REFINED USING ARIA AMBIGUOUS AND *REMARK 3 UNAMBIGUOUS RESTRAINTS, AND INCLUDING RESTRAINTS FOR DIHEDRAL *REMARK 3 ANGLES AND HYDROGEN BOND DISTANCES. ZINC COORDINATION TO CYS *REMARK 3 6,9,43,44 WITH IDEALIZED TETRAHEDRAL RESTRAINTS WERE ADDED IN *REMARK 3 THE FINAL ROUNDS OF REFINEMENT; THE COORDINATING LIGANDS AND *REMARK 3 THEIR GEOMETRIC ARRANGEMENT WERE IDENTIFIED BASED ON INITIAL *REMARK 3 NOE-DERIVED STRUCTURES CALCULATED WITHOUT INCLUSION OF THE *REMARK 3 METAL ION. THREE N- TERMINAL RESIDUES (GLY-SER-HIS) REMAINING *REMARK 3 FROM CLEAVAGE OF THE HIS-TAG WERE DISORDERED AND NOT INCLUDED *REMARK 3 IN THE FINAL ENSEMBLE. *REMARK 4 *REMARK 4 1EF4 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 100 *REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . *REMARK 100 THE RCSB ID CODE IS RCSB010516. *REMARK 210 *REMARK 210 EXPERIMENTAL DETAILS *REMARK 210 EXPERIMENT TYPE : NMR *REMARK 210 TEMPERATURE (KELVIN) : 303.00 *REMARK 210 PH : 7.50 *REMARK 210 IONIC STRENGTH : 150MM_NACL *REMARK 210 PRESSURE : AMBIENT *REMARK 210 SAMPLE CONTENTS : 0.5MM RPB10 U-15N,13C 20MM *REMARK 210 DEUTERATED D-TRIS; 0.15M NACL; *REMARK 210 2MM BETA- MERCAPTOETHANOL; 99% *REMARK 210 D2O, 1% H2O *REMARK 210 *REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D METHYL-METHYL 13C_ *REMARK 210 SEPARATED NOESY, 2D NOESY, 3D_ *REMARK 210 13C-SEPARATED_ NOESY, 3D_15N- *REMARK 210 SEPARATED_ NOESY, HNHA, 2D CT- *REMARK 210 HMQC-J *REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ *REMARK 210 SPECTROMETER MODEL : UNITY *REMARK 210 SPECTROMETER MANUFACTURER : VARIAN *REMARK 210 *REMARK 210 STRUCTURE DETERMINATION. *REMARK 210 SOFTWARE USED : VNMR 6, FELIX 95.0 *REMARK 210 METHOD USED : DISTANCE GEOMETRY WITH *REMARK 210 SIMULATED ANNEALING *REMARK 210 *REMARK 210 CONFORMERS, NUMBER CALCULATED : 60 *REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 *REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE *REMARK 210 COVALENT GEOMETRY *REMARK 210 *REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 *REMARK 210 *REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING TRIPLE- RESONANCE *REMARK 210 NMR SPECTROSCOPY. *REMARK 215 *REMARK 215 NMR STUDY *REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION *REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON *REMARK 215 THESE RECORDS ARE MEANINGLESS. *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 1 VAL A 4 CA VAL A 4 CB 0.020 *REMARK 500 1 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 2 VAL A 4 CA VAL A 4 CB 0.018 *REMARK 500 2 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 3 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 3 VAL A 52 CA VAL A 52 CB 0.025 *REMARK 500 4 VAL A 4 CA VAL A 4 CB 0.019 *REMARK 500 4 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 5 VAL A 4 CA VAL A 4 CB 0.020 *REMARK 500 5 HIS A 51 CE1 HIS A 51 NE2 0.021 *REMARK 500 6 VAL A 4 CA VAL A 4 CB 0.018 *REMARK 500 6 HIS A 51 CE1 HIS A 51 NE2 0.018 *REMARK 500 6 VAL A 52 CA VAL A 52 CB 0.025 *REMARK 500 7 VAL A 4 CA VAL A 4 CB 0.019 *REMARK 500 7 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 8 VAL A 4 CA VAL A 4 CB 0.023 *REMARK 500 8 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 9 VAL A 4 CA VAL A 4 CB 0.025 *REMARK 500 9 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 10 ARG A 23 CA ARG A 23 CB -0.019 *REMARK 500 10 HIS A 51 CE1 HIS A 51 NE2 0.021 *REMARK 500 11 VAL A 4 CA VAL A 4 CB 0.020 *REMARK 500 11 HIS A 51 CE1 HIS A 51 NE2 0.019 *REMARK 500 12 VAL A 4 CA VAL A 4 CB 0.025 *REMARK 500 12 ARG A 45 CB ARG A 45 CG 0.019 *REMARK 500 12 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 13 VAL A 4 CA VAL A 4 CB 0.019 *REMARK 500 13 HIS A 51 CE1 HIS A 51 NE2 0.019 *REMARK 500 14 VAL A 4 CA VAL A 4 CB 0.020 *REMARK 500 14 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 15 VAL A 4 CA VAL A 4 CB 0.019 *REMARK 500 15 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 16 VAL A 4 CA VAL A 4 CB 0.018 *REMARK 500 16 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 17 VAL A 4 CA VAL A 4 CB 0.020 *REMARK 500 17 HIS A 51 CE1 HIS A 51 NE2 0.019 *REMARK 500 18 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 19 VAL A 4 CA VAL A 4 CB 0.022 *REMARK 500 19 HIS A 51 CE1 HIS A 51 NE2 0.020 *REMARK 500 20 VAL A 4 CA VAL A 4 CB 0.026 *REMARK 500 20 HIS A 51 CE1 HIS A 51 NE2 0.021 *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 1 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 2 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 3 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.5 DEGREES *REMARK 500 3 VAL A 52 CA - CB - CG1 ANGL. DEV. = 3.3 DEGREES *REMARK 500 4 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 5 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 6 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 6 VAL A 52 CA - CB - CG1 ANGL. DEV. = 3.4 DEGREES *REMARK 500 7 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 8 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 9 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.3 DEGREES *REMARK 500 10 VAL A 4 N - CA - CB ANGL. DEV. = -3.8 DEGREES *REMARK 500 10 ARG A 23 CA - CB - CG ANGL. DEV. = -3.4 DEGREES *REMARK 500 10 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.5 DEGREES *REMARK 500 11 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 12 ARG A 45 CB - CG - CD ANGL. DEV. = 4.7 DEGREES *REMARK 500 12 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 13 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.5 DEGREES *REMARK 500 14 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 15 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 16 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 17 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 18 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.4 DEGREES *REMARK 500 19 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.3 DEGREES *REMARK 500 20 HIS A 51 CG - ND1 - CE1 ANGL. DEV. = -3.3 DEGREES *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: TORSION ANGLES *REMARK 500 *REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: *REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; *REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). *REMARK 500 *REMARK 500 STANDARD TABLE: *REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) *REMARK 500 *REMARK 500 M RES CSSEQI PSI PHI *REMARK 500 1 VAL A 4 -76.51 65.18 *REMARK 500 1 ARG A 41 132.68 63.63 *REMARK 500 2 VAL A 4 -67.88 66.53 *REMARK 500 2 LYS A 40 150.88 64.97 *REMARK 500 2 ARG A 41 148.53 60.27 *REMARK 500 3 VAL A 4 159.85 60.69 *REMARK 500 3 LYS A 40 -80.66 59.57 *REMARK 500 4 VAL A 4 -77.91 64.45 *REMARK 500 4 ARG A 41 -49.99 84.29 *REMARK 500 5 VAL A 4 -76.53 64.98 *REMARK 500 5 TYR A 42 -39.10 89.91 *REMARK 500 6 VAL A 4 161.66 60.93 *REMARK 500 6 ARG A 41 129.95 61.73 *REMARK 500 7 VAL A 4 -75.45 65.56 *REMARK 500 7 ARG A 41 138.07 61.44 *REMARK 500 8 VAL A 4 -26.55 149.55 *REMARK 500 8 ALA A 15 -63.32 69.27 *REMARK 500 10 LYS A 40 -90.06 54.15 *REMARK 500 11 VAL A 4 -73.43 65.38 *REMARK 500 13 VAL A 4 -77.11 64.50 *REMARK 500 13 LYS A 40 144.50 66.39 *REMARK 500 13 ARG A 41 139.46 61.04 *REMARK 500 13 GLU A 53 -88.47 59.20 *REMARK 500 14 VAL A 4 -76.86 65.00 *REMARK 500 14 ARG A 41 -54.34 71.65 *REMARK 500 15 VAL A 4 -77.13 64.68 *REMARK 500 15 ARG A 41 148.13 60.57 *REMARK 500 15 VAL A 52 135.61 54.36 *REMARK 500 16 VAL A 4 -76.18 64.89 *REMARK 500 17 VAL A 4 -76.96 64.81 *REMARK 500 17 GLU A 53 -68.51 70.63 *REMARK 500 18 VAL A 4 160.93 60.75 *REMARK 500 18 ARG A 41 138.09 60.94 *REMARK 500 19 VAL A 4 -76.77 64.84 *REMARK 500 19 LYS A 40 155.26 58.73 *REMARK 500 19 THR A 54 136.00 65.58 *REMARK 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: TT11 RELATED DB: TARGETDB *DBREF 1EF4 A 1 55 UNP O26147 RPON_METTH 1 55 *SEQRES 1 A 55 MET ILE PRO VAL ARG CYS LEU SER CYS GLY LYS PRO VAL *SEQRES 2 A 55 SER ALA TYR PHE ASN GLU TYR GLN ARG ARG VAL ALA ASP *SEQRES 3 A 55 GLY GLU ASP PRO LYS ASP VAL LEU ASP ASP LEU GLY LEU *SEQRES 4 A 55 LYS ARG TYR CYS CYS ARG ARG MET LEU ILE SER HIS VAL *SEQRES 5 A 55 GLU THR TRP *HET ZN A 56 1 *HETNAM ZN ZINC ION *FORMUL 2 ZN ZN 2+ *HELIX 1 1 SER A 14 ASP A 26 1 13 *HELIX 2 2 PRO A 30 LEU A 37 1 8 *HELIX 3 3 CYS A 43 LEU A 48 1 6 *CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 *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 1.000000 0.000000 0.000000 0.00000 *SCALE2 0.000000 1.000000 0.000000 0.00000 *SCALE3 0.000000 0.000000 1.000000 0.00000 *ODEL 1 SETUP GNORM=10 PDBOUT geo_ref="Zinc-bundle_(1EF4).mop"10 PL MOZYME OPT CHARGE=-3 Zinc bundle 1EF4 N( 1 GLY* 1) -7.98576681 +1 4.91308010 +1 1.40201676 +1 -0.6951 C( 2 GLY* 1) -6.87741842 +1 4.84422656 +1 2.36167697 +1 0.0226 C( 3 GLY* 1) -7.33364607 +1 5.20820946 +1 3.78499162 +1 0.5824 O( 4 GLY* 1) -8.18575528 +1 6.01999471 +1 4.06573876 +1 -0.5441 C( 5 C ) -5.68222460 +1 5.73814151 +1 1.96673747 +1 -0.3224 C( 6 C ) -6.02552957 +1 7.21470991 +1 1.85391451 +1 -0.2736 S( 7 S ) -5.87903510 +1 8.14896482 +1 3.42980090 +1 -0.0758 C( 8 C ) -4.13597030 +1 7.84366286 +1 3.87771973 +1 -0.5053 H( 9 GLY* 1) -8.75142527 +1 5.46238730 +1 1.75657745 +1 0.2543 H( 10 GLY* 1) -6.53069739 +1 3.76737166 +1 2.33562847 +1 0.1640 H( 11 C ) -4.82843455 +1 5.54636140 +1 2.63880061 +1 0.1374 H( 12 C ) -5.35418728 +1 5.38389516 +1 0.95477711 +1 0.1854 H( 13 C ) -5.38621182 +1 7.70368032 +1 1.10006990 +1 0.1465 H( 14 C ) -7.06973730 +1 7.35586386 +1 1.49457527 +1 0.1863 H( 15 C ) -3.54607180 +1 7.54221352 +1 3.00345763 +1 0.1769 H( 16 C ) -4.08582279 +1 7.05640955 +1 4.64262893 +1 0.1761 H( 17 C ) -3.70862585 +1 8.75092309 +1 4.30104909 +1 0.1405 N( 18 ILE* 2) -6.70248603 +1 4.48718893 +1 4.79990990 +1 -0.6161 C( 19 ILE* 2) -7.05625443 +1 4.68607436 +1 6.19993819 +1 0.0351 C( 20 ILE* 2) -6.57438081 +1 6.08286709 +1 6.63124828 +1 0.5857 O( 21 ILE* 2) -5.48247135 +1 6.54751670 +1 6.37044434 +1 -0.5743 C( 22 ILE 2) -6.38538409 +1 3.61407171 +1 7.10736107 +1 -0.1171 C( 23 ILE 2) -7.11731903 +1 2.26333871 +1 7.00541504 +1 -0.2571 C( 24 ILE 2) -6.34653891 +1 4.04210019 +1 8.58117120 +1 -0.4831 C( 25 ILE 2) -7.04978653 +1 1.65120119 +1 5.61066724 +1 -0.4344 H( 26 ILE* 2) -5.92201285 +1 3.88201603 +1 4.61394016 +1 0.3147 H( 27 ILE* 2) -8.17555677 +1 4.61525319 +1 6.29369528 +1 0.1795 H( 28 ILE 2) -5.33316742 +1 3.47406279 +1 6.76259951 +1 0.1429 H( 29 ILE 2) -6.67247607 +1 1.55692367 +1 7.73523900 +1 0.1360 H( 30 ILE 2) -8.17424686 +1 2.37309647 +1 7.31796932 +1 0.1504 H( 31 ILE 2) -5.83281643 +1 5.00009243 +1 8.72842242 +1 0.1542 H( 32 ILE 2) -5.82148116 +1 3.29930305 +1 9.18893876 +1 0.1294 H( 33 ILE 2) -7.35194243 +1 4.14449770 +1 9.00615053 +1 0.1478 H( 34 ILE 2) -7.41556271 +1 0.60637304 +1 5.62409261 +1 0.1988 H( 35 ILE 2) -6.03494577 +1 1.63489933 +1 5.20963570 +1 0.1211 H( 36 ILE 2) -7.70608146 +1 2.17487755 +1 4.90033299 +1 0.1693 N( 37 PRO* 3) -7.45382888 +1 6.85476703 +1 7.36590131 +1 -0.5009 C( 38 PRO* 3) -7.10547100 +1 8.19690855 +1 7.80430217 +1 0.0604 C( 39 PRO* 3) -6.15543946 +1 8.11233698 +1 9.01031961 +1 0.5862 O( 40 PRO* 3) -5.91490375 +1 7.05524553 +1 9.57048453 +1 -0.6066 C( 41 PRO 3) -8.44586178 +1 8.78850976 +1 8.30115946 +1 -0.2917 C( 42 PRO 3) -9.16728967 +1 7.55663286 +1 8.87794427 +1 -0.2927 C( 43 PRO 3) -8.73890257 +1 6.41165978 +1 7.93484922 +1 -0.0426 H( 44 PRO* 3) -6.62104464 +1 8.76625731 +1 6.96907325 +1 0.1933 H( 45 PRO 3) -8.33167144 +1 9.59460507 +1 9.03210047 +1 0.1298 H( 46 PRO 3) -9.00708875 +1 9.20019968 +1 7.44000446 +1 0.1721 H( 47 PRO 3) -8.82870324 +1 7.35489987 +1 9.90930570 +1 0.1353 H( 48 PRO 3) -10.25606599 +1 7.67885846 +1 8.91431757 +1 0.1488 H( 49 PRO 3) -8.62620830 +1 5.45113583 +1 8.48119930 +1 0.1426 H( 50 PRO 3) -9.47218979 +1 6.26566045 +1 7.10660645 +1 0.1701 N( 51 VAL* 4) -5.67077998 +1 9.30793070 +1 9.51372143 +1 -0.6099 C( 52 VAL* 4) -4.83481066 +1 9.36708633 +1 10.71304949 +1 -0.0014 C( 53 VAL* 4) -3.44306949 +1 8.75160476 +1 10.43766717 +1 0.5636 O( 54 VAL* 4) -2.43655644 +1 9.42372573 +1 10.42082045 +1 -0.5287 C( 55 VAL 4) -5.54029286 +1 8.67892637 +1 11.92172441 +1 -0.0820 C( 56 VAL 4) -4.55243150 +1 8.03124251 +1 12.90445514 +1 -0.4625 C( 57 VAL 4) -6.40828239 +1 9.70422317 +1 12.65220274 +1 -0.4559 H( 58 VAL* 4) -5.74398992 +1 10.16296598 +1 8.98080491 +1 0.3229 H( 59 VAL* 4) -4.65140549 +1 10.45044676 +1 10.95849887 +1 0.1667 H( 60 VAL 4) -6.21110485 +1 7.86579194 +1 11.53459628 +1 0.1782 H( 61 VAL 4) -4.28767229 +1 7.01896952 +1 12.57415647 +1 0.1417 H( 62 VAL 4) -4.99195921 +1 7.94320335 +1 13.89945484 +1 0.1276 H( 63 VAL 4) -3.62726858 +1 8.61040357 +1 12.99059142 +1 0.1475 H( 64 VAL 4) -7.07565901 +1 10.22747758 +1 11.95641245 +1 0.1574 H( 65 VAL 4) -5.80191468 +1 10.45231204 +1 13.17090592 +1 0.1394 H( 66 VAL 4) -7.04242927 +1 9.21355542 +1 13.39881928 +1 0.1411 N( 67 ARG* 5) -3.43929154 +1 7.37435997 +1 10.37034488 +1 -0.6165 C( 68 ARG* 5) -2.22121677 +1 6.64536063 +1 10.07533345 +1 0.0000 C( 69 ARG* 5) -1.60199766 +1 7.12179160 +1 8.74794172 +1 0.5484 O( 70 ARG* 5) -2.07121983 +1 7.96516945 +1 8.02738129 +1 -0.4494 C( 71 ARG 5) -2.56998267 +1 5.14305059 +1 10.00568639 +1 -0.3114 C( 72 ARG 5) -1.62463923 +1 4.29263242 +1 10.84061213 +1 -0.2815 C( 73 ARG 5) -1.76005290 +1 4.58139228 +1 12.33611614 +1 -0.0819 N( 74 ARG 5) -2.75580828 +1 3.66390284 +1 12.92603061 +1 -0.4625 C( 75 ARG 5) -3.29007044 +1 3.88592047 +1 14.14641969 +1 0.5970 N( 76 ARG 5) -2.92060601 +1 4.98313745 +1 14.88948673 +1 -0.6088 N( 77 ARG 5) -4.17279051 +1 2.98732431 +1 14.67791092 +1 -0.5976 H( 78 ARG* 5) -4.32739020 +1 6.90799835 +1 10.10190062 +1 0.3669 H( 79 ARG* 5) -1.47731807 +1 6.87185933 +1 10.88702345 +1 0.1417 H( 80 ARG 5) -3.62466049 +1 4.96746713 +1 10.30894322 +1 0.1700 H( 81 ARG 5) -2.55396282 +1 4.79964900 +1 8.94181054 +1 0.2051 H( 82 ARG 5) -1.77838892 +1 3.21426190 +1 10.60946220 +1 0.1772 H( 83 ARG 5) -0.57183366 +1 4.49456481 +1 10.54949140 +1 0.1711 H( 84 ARG 5) -0.78287964 +1 4.43865827 +1 12.85385992 +1 0.1481 H( 85 ARG 5) -2.07451300 +1 5.64483319 +1 12.48246776 +1 0.1603 H( 86 ARG 5) -3.02101085 +1 2.84587663 +1 12.36798357 +1 0.3635 H( 87 ARG 5) -2.47094590 +1 5.77050538 +1 14.44207349 +1 0.3409 H( 88 ARG 5) -3.33738169 +1 5.16874234 +1 15.78299754 +1 0.3292 H( 89 ARG 5) -4.39891109 +1 2.12153211 +1 14.20608499 +1 0.3556 H( 90 ARG 5) -4.59192190 +1 3.12778694 +1 15.57909536 +1 0.3355 N( 91 CYS* 6) -0.44077652 +1 6.44167093 +1 8.43635372 +1 -0.6399 C( 92 CYS* 6) 0.37592894 +1 6.85192053 +1 7.29362147 +1 0.0324 C( 93 CYS* 6) 0.12340858 +1 5.79514692 +1 6.20172407 +1 0.5895 O( 94 CYS* 6) 0.70520578 +1 4.72581252 +1 6.19271636 +1 -0.6099 C( 95 CYS 6) 1.85461363 +1 6.84536672 +1 7.67878622 +1 -0.2969 S( 96 CYS 6) 2.64382339 +1 8.41697346 +1 7.14885514 +1 -0.5538 H( 97 CYS* 6) -0.02176885 +1 5.78334632 +1 9.07050174 +1 0.2999 H( 98 CYS* 6) 0.03649605 +1 7.87103189 +1 6.94146417 +1 0.2075 H( 99 CYS 6) 1.99448311 +1 6.77359198 +1 8.76837668 +1 0.1369 H( 100 CYS 6) 2.37948560 +1 5.97414081 +1 7.23977296 +1 0.1706 N( 101 LEU* 7) -0.77120764 +1 6.16421259 +1 5.23117883 +1 -0.5595 C( 102 LEU* 7) -1.06703317 +1 5.25939909 +1 4.12043065 +1 0.0058 C( 103 LEU* 7) -1.04292299 +1 6.12081597 +1 2.84113998 +1 0.5224 O( 104 LEU* 7) -1.95651372 +1 6.11450753 +1 2.05496027 +1 -0.4613 C( 105 LEU 7) -2.44466203 +1 4.59467563 +1 4.22634551 +1 -0.3233 C( 106 LEU 7) -2.64160159 +1 3.67189672 +1 5.44246822 +1 -0.0252 C( 107 LEU 7) -1.39550443 +1 2.87258275 +1 5.83765589 +1 -0.4678 C( 108 LEU 7) -3.11854188 +1 4.48636860 +1 6.64647137 +1 -0.4964 H( 109 LEU* 7) -1.46818621 +1 6.87625208 +1 5.43095754 +1 0.3313 H( 110 LEU* 7) -0.26831562 +1 4.46797247 +1 4.04163834 +1 0.1762 H( 111 LEU 7) -3.23665251 +1 5.37879726 +1 4.23441613 +1 0.1760 H( 112 LEU 7) -2.63427324 +1 4.02555685 +1 3.28874688 +1 0.1726 H( 113 LEU 7) -3.45294289 +1 2.94583339 +1 5.16872455 +1 0.1412 H( 114 LEU 7) -1.62732519 +1 1.81750981 +1 6.00626324 +1 0.1436 H( 115 LEU 7) -0.93732850 +1 3.25437659 +1 6.75218126 +1 0.1347 H( 116 LEU 7) -0.60129223 +1 2.92099909 +1 5.08134226 +1 0.1584 H( 117 LEU 7) -3.40771942 +1 3.82901629 +1 7.47183824 +1 0.1257 H( 118 LEU 7) -3.99467127 +1 5.10911335 +1 6.39526780 +1 0.1946 H( 119 LEU 7) -2.35261077 +1 5.18044089 +1 6.99990862 +1 0.1341 N( 120 SER* 8) 0.06934597 +1 6.92881148 +1 2.69480733 +1 -0.6236 C( 121 SER* 8) 0.17409129 +1 7.81688728 +1 1.53887080 +1 -0.0197 C( 122 SER* 8) 1.44169475 +1 8.66435257 +1 1.66263352 +1 0.5702 O( 123 SER* 8) 2.26293253 +1 8.80129595 +1 0.77439996 +1 -0.5910 C( 124 SER 8) -1.06600329 +1 8.76033181 +1 1.44621156 +1 0.0108 O( 125 SER 8) -2.01270402 +1 8.27084444 +1 0.53959562 +1 -0.5478 H( 126 SER* 8) 0.91340452 +1 6.76382628 +1 3.24532500 +1 0.3503 H( 127 SER* 8) 0.25407455 +1 7.22100607 +1 0.57847766 +1 0.2089 H( 128 SER 8) -1.62475714 +1 8.81479217 +1 2.40031419 +1 0.1658 H( 129 SER 8) -0.76647563 +1 9.77174736 +1 1.12143810 +1 0.0827 H( 130 SER 8) -1.56566988 +1 8.10022218 +1 -0.33190220 +1 0.3399 N( 131 CYS* 9) 1.57016184 +1 9.40005812 +1 2.83292046 +1 -0.6036 C( 132 CYS* 9) 2.78506576 +1 10.19546793 +1 3.05375337 +1 0.0516 C( 133 CYS* 9) 2.88456499 +1 11.33834617 +1 2.02550342 +1 0.5831 O( 134 CYS* 9) 3.91487388 +1 11.94575631 +1 1.79571096 +1 -0.6126 C( 135 CYS 9) 4.06614801 +1 9.35829299 +1 2.94911902 +1 -0.2536 S( 136 CYS 9) 5.03919666 +1 9.45917654 +1 4.50352714 +1 -0.7321 H( 137 CYS* 9) 1.07338435 +1 9.09875776 +1 3.67223029 +1 0.3493 H( 138 CYS* 9) 2.68295128 +1 10.68104992 +1 4.07231982 +1 0.2020 H( 139 CYS 9) 3.83611270 +1 8.29408667 +1 2.71291198 +1 0.2123 H( 140 CYS 9) 4.70988317 +1 9.69204239 +1 2.12317224 +1 0.1367 N( 141 GLY* 10) 1.72169664 +1 11.70979434 +1 1.37654241 +1 -0.5872 C( 142 GLY* 10) 1.75456941 +1 12.73729047 +1 0.35304323 +1 -0.1510 C( 143 GLY* 10) 1.10172336 +1 12.31058159 +1 -0.95699211 +1 0.5628 O( 144 GLY* 10) 0.68663299 +1 13.18124461 +1 -1.72133187 +1 -0.6804 H( 145 GLY* 10) 0.84456164 +1 11.22837667 +1 1.52997766 +1 0.3394 H( 146 GLY* 10) 1.24987953 +1 13.66201685 +1 0.72509498 +1 0.1740 H( 147 GLY* 10) 2.81212084 +1 13.03266589 +1 0.13034056 +1 0.1732 N( 148 LYS* 11) 1.08265134 +1 10.99557143 +1 -1.29321015 +1 -0.5394 C( 149 LYS* 11) 0.46081671 +1 10.56652356 +1 -2.55173023 +1 -0.0235 C( 150 LYS* 11) -0.61637122 +1 9.52715836 +1 -2.20411924 +1 0.5612 O( 151 LYS* 11) -0.34499826 +1 8.63803762 +1 -1.41125483 +1 -0.5657 C( 152 LYS 11) 1.48752959 +1 9.89560741 +1 -3.47497157 +1 -0.2957 C( 153 LYS 11) 1.89007813 +1 10.82309145 +1 -4.61820780 +1 -0.2493 C( 154 LYS 11) 2.53080452 +1 12.13093364 +1 -4.10605436 +1 -0.3199 C( 155 LYS 11) 1.76054176 +1 13.34084621 +1 -4.62198205 +1 -0.1611 N( 156 LYS 11) 2.72219597 +1 14.52143351 +1 -4.80527193 +1 -0.2338 H( 157 LYS* 11) 1.43167562 +1 10.24023704 +1 -0.68424669 +1 0.3748 H( 158 LYS* 11) 0.00193988 +1 11.46178630 +1 -3.04766525 +1 0.1598 H( 159 LYS 11) 2.36981871 +1 9.54088148 +1 -2.90218952 +1 0.1825 H( 160 LYS 11) 1.08587211 +1 8.93081927 +1 -3.89103234 +1 0.2323 H( 161 LYS 11) 2.59898347 +1 10.28774136 +1 -5.28443230 +1 0.1705 H( 162 LYS 11) 1.00428312 +1 11.02878467 +1 -5.25189499 +1 0.1475 H( 163 LYS 11) 2.53075300 +1 12.13413351 +1 -2.99177552 +1 0.1865 H( 164 LYS 11) 3.59574075 +1 12.15068778 +1 -4.38486502 +1 0.1234 H( 165 LYS 11) 1.26617976 +1 13.14296634 +1 -5.59984473 +1 0.1820 H( 166 LYS 11) 0.96023216 +1 13.64182839 +1 -3.88724487 +1 0.2265 H( 167 LYS 11) 2.25255972 +1 15.31817316 +1 -5.25861884 +1 0.2879 H( 168 LYS 11) 3.52378664 +1 14.23808542 +1 -5.39104547 +1 0.2835 H( 169 LYS 11) 3.08230501 +1 14.83098868 +1 -3.88965742 +1 0.2901 N( 170 PRO* 12) -1.83543163 +1 9.66455821 +1 -2.77297393 +1 -0.4490 C( 171 PRO* 12) -2.94673703 +1 8.72495354 +1 -2.52937356 +1 -0.0028 C( 172 PRO* 12) -2.51710559 +1 7.27504724 +1 -2.81376011 +1 0.5416 O( 173 PRO* 12) -1.94206017 +1 6.96438530 +1 -3.83245078 +1 -0.4858 C( 174 PRO 12) -4.04499691 +1 9.11688759 +1 -3.53923868 +1 -0.2635 C( 175 PRO 12) -3.72165454 +1 10.57083222 +1 -3.91181581 +1 -0.2791 C( 176 PRO 12) -2.18707866 +1 10.65714863 +1 -3.80442240 +1 -0.0833 H( 177 PRO* 12) -3.29941147 +1 8.86301650 +1 -1.47164524 +1 0.1769 H( 178 PRO 12) -4.00809090 +1 8.46699279 +1 -4.43953002 +1 0.1802 H( 179 PRO 12) -5.05560297 +1 9.00293086 +1 -3.10976983 +1 0.1774 H( 180 PRO 12) -4.07768185 +1 10.83140339 +1 -4.91779204 +1 0.1457 H( 181 PRO 12) -4.20110231 +1 11.27334665 +1 -3.20820129 +1 0.1443 H( 182 PRO 12) -1.70081279 +1 10.38946517 +1 -4.76964769 +1 0.1467 H( 183 PRO 12) -1.85535644 +1 11.67023033 +1 -3.50927675 +1 0.1118 N( 184 VAL* 13) -2.94848155 +1 6.37884281 +1 -1.87336302 +1 -0.5746 C( 185 VAL* 13) -2.63421769 +1 4.96030102 +1 -2.04465327 +1 -0.0130 C( 186 VAL* 13) -3.90896687 +1 4.18162513 +1 -2.39716699 +1 0.5520 O( 187 VAL* 13) -3.74975821 +1 3.06554096 +1 -2.87989406 +1 -0.6530 C( 188 VAL 13) -2.01003270 +1 4.35466134 +1 -0.76887019 +1 -0.0717 C( 189 VAL 13) -0.81762069 +1 5.21175567 +1 -0.35022927 +1 -0.4624 C( 190 VAL 13) -3.02664953 +1 4.25960965 +1 0.36340183 +1 -0.4651 H( 191 VAL* 13) -3.21245768 +1 6.66258308 +1 -0.93258907 +1 0.3333 H( 192 VAL* 13) -1.91266753 +1 4.82271663 +1 -2.90739476 +1 0.2040 H( 193 VAL 13) -1.66296475 +1 3.32162048 +1 -1.03218158 +1 0.1534 H( 194 VAL 13) -1.14032753 +1 6.23804906 +1 -0.12702466 +1 0.1563 H( 195 VAL 13) -0.05733387 +1 5.27061637 +1 -1.13597289 +1 0.1486 H( 196 VAL 13) -0.35804512 +1 4.83266596 +1 0.56764385 +1 0.1341 H( 197 VAL 13) -3.41971898 +1 5.24268351 +1 0.64898633 +1 0.1583 H( 198 VAL 13) -2.57827800 +1 3.82539477 +1 1.26283757 +1 0.1393 H( 199 VAL 13) -3.88605562 +1 3.62504597 +1 0.08930873 +1 0.1793 N( 200 SER* 14) -5.11600747 +1 4.76251165 +1 -2.26144809 +1 -0.5210 C( 201 SER* 14) -6.34946433 +1 4.02261175 +1 -2.49894827 +1 -0.1517 C( 202 SER* 14) -6.48535737 +1 3.63851658 +1 -3.94874892 +1 0.5882 O( 203 SER* 14) -6.75063721 +1 2.51532345 +1 -4.33983988 +1 -0.5886 C( 204 SER 14) -7.54264926 +1 5.06014782 +1 -2.05655389 +1 0.1911 O( 205 SER 14) -7.04622031 +1 5.82990615 +1 -1.10716565 +1 -0.9531 H( 206 SER* 14) -5.29433499 +1 5.65851539 +1 -1.74810807 +1 0.3747 H( 207 SER* 14) -6.41570650 +1 3.11951899 +1 -1.84950181 +1 0.1814 H( 208 SER 14) -7.80935976 +1 5.65632825 +1 -2.95307878 +1 0.0444 H( 209 SER 14) -8.40373396 +1 4.44251850 +1 -1.75392400 +1 0.0858 H( 210 SER 14) -7.66668045 +1 5.26504656 +1 0.43582202 +1 0.3570 N( 211 ALA* 15) -6.30521914 +1 4.66239091 +1 -4.86424972 +1 -0.6296 C( 212 ALA* 15) -6.36090480 +1 4.37935556 +1 -6.29663101 +1 0.0393 C( 213 ALA* 15) -5.36047787 +1 3.26583576 +1 -6.67256103 +1 0.5674 O( 214 ALA* 15) -5.60664207 +1 2.45896041 +1 -7.54574474 +1 -0.5504 C( 215 ALA 15) -6.04333095 +1 5.64328783 +1 -7.09388674 +1 -0.4728 H( 216 ALA* 15) -6.03999324 +1 5.58447158 +1 -4.56081118 +1 0.3205 H( 217 ALA* 15) -7.38889241 +1 3.99392405 +1 -6.54950577 +1 0.1748 H( 218 ALA 15) -6.10278751 +1 5.44159108 +1 -8.17244839 +1 0.1696 H( 219 ALA 15) -5.02984540 +1 6.01659183 +1 -6.89458786 +1 0.1610 H( 220 ALA 15) -6.75434570 +1 6.44541313 +1 -6.86843784 +1 0.1428 N( 221 TYR* 16) -4.16592893 +1 3.27308333 +1 -5.99996736 +1 -0.5877 C( 222 TYR* 16) -3.15661302 +1 2.25149164 +1 -6.25978465 +1 0.0402 C( 223 TYR* 16) -3.41535858 +1 0.95476929 +1 -5.47237619 +1 0.5505 O( 224 TYR* 16) -2.94993331 +1 -0.11631236 +1 -5.84485949 +1 -0.6318 C( 225 TYR 16) -1.78352008 +1 2.80168469 +1 -5.84449223 +1 -0.2938 C( 226 TYR 16) -1.13823918 +1 3.56334748 +1 -6.95732435 +1 -0.0673 C( 227 TYR 16) -0.56455153 +1 2.85290763 +1 -8.02030235 +1 -0.0868 C( 228 TYR 16) -1.04344608 +1 4.95256870 +1 -6.90706359 +1 -0.0835 C( 229 TYR 16) 0.12690149 +1 3.52083330 +1 -9.01796819 +1 -0.2137 C( 230 TYR 16) -0.38227589 +1 5.64926213 +1 -7.91923030 +1 -0.2853 C( 231 TYR 16) 0.20754407 +1 4.91472674 +1 -8.94642664 +1 0.2832 O( 232 TYR 16) 0.86921539 +1 5.62783259 +1 -9.90864466 +1 -0.5405 H( 233 TYR* 16) -4.01368926 +1 3.86070785 +1 -5.18881786 +1 0.3260 H( 234 TYR* 16) -3.16770423 +1 1.98788814 +1 -7.36047171 +1 0.2101 H( 235 TYR 16) -1.87006826 +1 3.42292773 +1 -4.92692826 +1 0.1536 H( 236 TYR 16) -1.12315359 +1 1.94864340 +1 -5.55089117 +1 0.1865 H( 237 TYR 16) -0.62941693 +1 1.76095827 +1 -8.05755194 +1 0.1793 H( 238 TYR 16) -1.45254762 +1 5.50239575 +1 -6.06150643 +1 0.1431 H( 239 TYR 16) 0.63639010 +1 2.96459378 +1 -9.81068935 +1 0.2070 H( 240 TYR 16) -0.29045697 +1 6.72293630 +1 -7.88863900 +1 0.1282 H( 241 TYR 16) 1.49173130 +1 5.02939211 +1 -10.40219228 +1 0.3531 N( 242 PHE* 17) -4.20248682 +1 1.00435243 +1 -4.36331660 +1 -0.5758 C( 243 PHE* 17) -4.49675546 +1 -0.20434590 +1 -3.58997180 +1 0.0175 C( 244 PHE* 17) -5.05865469 +1 -1.29726054 +1 -4.51281438 +1 0.5979 O( 245 PHE* 17) -4.85313742 +1 -2.46862543 +1 -4.25372116 +1 -0.6068 C( 246 PHE 17) -5.52119553 +1 0.10380339 +1 -2.48798746 +1 -0.3223 C( 247 PHE 17) -4.91295109 +1 0.53278483 +1 -1.19045185 +1 0.0377 C( 248 PHE 17) -3.57179225 +1 0.90604421 +1 -1.08292373 +1 -0.1648 C( 249 PHE 17) -5.72477602 +1 0.55433158 +1 -0.05140535 +1 -0.1619 C( 250 PHE 17) -3.04245717 +1 1.27287316 +1 0.15043292 +1 -0.1688 C( 251 PHE 17) -5.20217942 +1 0.95009190 +1 1.17545803 +1 -0.1163 C( 252 PHE 17) -3.86414347 +1 1.32212311 +1 1.27470873 +1 -0.2077 H( 253 PHE* 17) -4.54342367 +1 1.88248811 +1 -3.96528639 +1 0.3657 H( 254 PHE* 17) -3.54699574 +1 -0.62112232 +1 -3.14687117 +1 0.1711 H( 255 PHE 17) -6.23467894 +1 0.89541135 +1 -2.84182476 +1 0.2036 H( 256 PHE 17) -6.16756128 +1 -0.79096463 +1 -2.32246594 +1 0.1915 H( 257 PHE 17) -2.93354626 +1 0.94392674 +1 -1.96628429 +1 0.1670 H( 258 PHE 17) -6.77484982 +1 0.26196546 +1 -0.11630002 +1 0.1786 H( 259 PHE 17) -1.99170875 +1 1.53686691 +1 0.22378379 +1 0.1203 H( 260 PHE 17) -5.83644467 +1 0.95253075 +1 2.06227194 +1 0.1634 H( 261 PHE 17) -3.47178922 +1 1.65612158 +1 2.22753005 +1 0.1300 N( 262 ASN* 18) -5.79280112 +1 -0.88353231 +1 -5.58967964 +1 -0.5762 C( 263 ASN* 18) -6.26266493 +1 -1.84260847 +1 -6.58869734 +1 0.0344 C( 264 ASN* 18) -5.09110635 +1 -2.68099820 +1 -7.15154771 +1 0.5654 O( 265 ASN* 18) -5.23419687 +1 -3.88733933 +1 -7.25601434 +1 -0.6275 C( 266 ASN 18) -6.94871323 +1 -1.10764164 +1 -7.74117209 +1 -0.3996 C( 267 ASN 18) -8.40728483 +1 -0.87496956 +1 -7.41337391 +1 0.5976 O( 268 ASN 18) -9.28085556 +1 -1.66623208 +1 -7.69874000 +1 -0.5266 N( 269 ASN 18) -8.72540283 +1 0.32477297 +1 -6.80414836 +1 -0.6867 H( 270 ASN* 18) -5.85817763 +1 0.10523106 +1 -5.81575775 +1 0.3349 H( 271 ASN* 18) -6.97133383 +1 -2.56810235 +1 -6.08414136 +1 0.2045 H( 272 ASN 18) -6.42642147 +1 -0.16105521 +1 -8.00576837 +1 0.1923 H( 273 ASN 18) -6.89434057 +1 -1.72559090 +1 -8.66949573 +1 0.2050 H( 274 ASN 18) -8.02387812 +1 0.93345150 +1 -6.43743371 +1 0.3137 H( 275 ASN 18) -9.66163536 +1 0.48478623 +1 -6.49397121 +1 0.3031 N( 276 GLU* 19) -3.94794705 +1 -2.02786483 +1 -7.46990586 +1 -0.5432 C( 277 GLU* 19) -2.77331613 +1 -2.72727861 +1 -7.99945855 +1 0.0093 C( 278 GLU* 19) -2.33413812 +1 -3.81023715 +1 -7.00652218 +1 0.5890 O( 279 GLU* 19) -2.15420626 +1 -4.95754651 +1 -7.36710163 +1 -0.6209 C( 280 GLU 19) -1.62025984 +1 -1.73332586 +1 -8.23171473 +1 -0.2467 C( 281 GLU 19) -0.77717197 +1 -2.14345938 +1 -9.42937945 +1 -0.4268 C( 282 GLU 19) -1.54506531 +1 -1.86351817 +1 -10.76958911 +1 0.7256 O( 283 GLU 19) -2.74676666 +1 -2.18865306 +1 -10.78119065 +1 -0.8268 O( 284 GLU 19) -0.88080863 +1 -1.38480758 +1 -11.68625869 +1 -0.7149 H( 285 GLU* 19) -3.85418010 +1 -1.01970391 +1 -7.35355756 +1 0.3463 H( 286 GLU* 19) -3.05808984 +1 -3.22159992 +1 -8.98551845 +1 0.2361 H( 287 GLU 19) -2.03867731 +1 -0.72006857 +1 -8.42142750 +1 0.1621 H( 288 GLU 19) -0.99372823 +1 -1.63004326 +1 -7.32485891 +1 0.1408 H( 289 GLU 19) 0.17130533 +1 -1.57642449 +1 -9.45626971 +1 0.1766 H( 290 GLU 19) -0.52807406 +1 -3.21073392 +1 -9.41809338 +1 0.1219 N( 291 TYR* 20) -2.09841774 +1 -3.40367172 +1 -5.70917748 +1 -0.6092 C( 292 TYR* 20) -1.73751250 +1 -4.36565608 +1 -4.66342219 +1 0.0213 C( 293 TYR* 20) -2.73380467 +1 -5.53016814 +1 -4.65213664 +1 0.5732 O( 294 TYR* 20) -2.36593059 +1 -6.68783631 +1 -4.68165179 +1 -0.5950 C( 295 TYR 20) -1.72510006 +1 -3.65319314 +1 -3.29426092 +1 -0.3115 C( 296 TYR 20) -1.52704704 +1 -4.58397323 +1 -2.13722817 +1 -0.0642 C( 297 TYR 20) -2.63336162 +1 -5.24194395 +1 -1.57394569 +1 -0.0808 C( 298 TYR 20) -0.26368697 +1 -4.77095402 +1 -1.58263843 +1 -0.1004 C( 299 TYR 20) -2.48262808 +1 -6.08687974 +1 -0.48684230 +1 -0.2245 C( 300 TYR 20) -0.09175580 +1 -5.58851853 +1 -0.46352629 +1 -0.3408 C( 301 TYR 20) -1.20143952 +1 -6.24770446 +1 0.06283793 +1 0.3019 O( 302 TYR 20) -1.11161856 +1 -7.09825212 +1 1.11245664 +1 -0.4702 H( 303 TYR* 20) -2.40100479 +1 -2.47462285 +1 -5.41936896 +1 0.3412 H( 304 TYR* 20) -0.72065593 +1 -4.79947472 +1 -4.89704868 +1 0.1911 H( 305 TYR 20) -0.93163309 +1 -2.87423449 +1 -3.30693079 +1 0.1516 H( 306 TYR 20) -2.68198981 +1 -3.09265880 +1 -3.16322229 +1 0.1781 H( 307 TYR 20) -3.62810043 +1 -5.08882476 +1 -2.00277474 +1 0.1751 H( 308 TYR 20) 0.60393513 +1 -4.28337070 +1 -2.02265713 +1 0.1421 H( 309 TYR 20) -3.32695954 +1 -6.62130927 +1 -0.05397982 +1 0.1858 H( 310 TYR 20) 0.88471419 +1 -5.73205033 +1 -0.02254653 +1 0.1395 H( 311 TYR 20) -0.28345100 +1 -6.98028206 +1 1.64465478 +1 0.3400 N( 312 GLN* 21) -4.05786215 +1 -5.21144334 +1 -4.56796659 +1 -0.5813 C( 313 GLN* 21) -5.06352475 +1 -6.27230459 +1 -4.53344688 +1 0.0211 C( 314 GLN* 21) -4.90735229 +1 -7.24316151 +1 -5.71709691 +1 0.5650 O( 315 GLN* 21) -4.84193895 +1 -8.44060560 +1 -5.52890826 +1 -0.5583 C( 316 GLN 21) -6.45186385 +1 -5.61783912 +1 -4.56392109 +1 -0.2842 C( 317 GLN 21) -7.55455099 +1 -6.67380699 +1 -4.55159554 +1 -0.3609 C( 318 GLN 21) -8.81057220 +1 -6.07329450 +1 -3.96210434 +1 0.5913 O( 319 GLN 21) -9.55667817 +1 -5.34631356 +1 -4.58573050 +1 -0.5398 N( 320 GLN 21) -9.10731825 +1 -6.41713003 +1 -2.65861026 +1 -0.6877 H( 321 GLN* 21) -4.39008963 +1 -4.26042977 +1 -4.72128061 +1 0.3568 H( 322 GLN* 21) -4.91125243 +1 -6.88067985 +1 -3.59531886 +1 0.1816 H( 323 GLN 21) -6.54576215 +1 -4.91905396 +1 -3.70718234 +1 0.1662 H( 324 GLN 21) -6.55468246 +1 -4.97643416 +1 -5.47138631 +1 0.1803 H( 325 GLN 21) -7.77625293 +1 -7.00532132 +1 -5.59080255 +1 0.1807 H( 326 GLN 21) -7.23481787 +1 -7.59029068 +1 -4.01791918 +1 0.1726 H( 327 GLN 21) -8.46556926 +1 -6.89703728 +1 -2.06569053 +1 0.3075 H( 328 GLN 21) -9.90401731 +1 -6.01412752 +1 -2.19999807 +1 0.3177 N( 329 ARG* 22) -4.94291697 +1 -6.69415953 +1 -6.96993740 +1 -0.5991 C( 330 ARG* 22) -4.83043825 +1 -7.53706690 +1 -8.15828550 +1 0.0146 C( 331 ARG* 22) -3.56619001 +1 -8.41543291 +1 -8.10184063 +1 0.5439 O( 332 ARG* 22) -3.62133512 +1 -9.59808978 +1 -8.35603534 +1 -0.5094 C( 333 ARG 22) -4.79266795 +1 -6.61951816 +1 -9.39286264 +1 -0.3016 C( 334 ARG 22) -4.55755295 +1 -7.42374352 +1 -10.66860630 +1 -0.2964 C( 335 ARG 22) -4.91366835 +1 -6.54869939 +1 -11.87410061 +1 -0.0916 N( 336 ARG 22) -4.86676347 +1 -7.32728212 +1 -13.12989615 +1 -0.4926 C( 337 ARG 22) -3.68878172 +1 -7.61856294 +1 -13.74901644 +1 0.6133 N( 338 ARG 22) -2.50046952 +1 -7.12705980 +1 -13.31077687 +1 -0.5449 N( 339 ARG 22) -3.72238516 +1 -8.33649143 +1 -14.92661894 +1 -0.6084 H( 340 ARG* 22) -4.86571590 +1 -5.68749290 +1 -7.11569894 +1 0.3602 H( 341 ARG* 22) -5.71537761 +1 -8.23401367 +1 -8.19866804 +1 0.1778 H( 342 ARG 22) -5.74254183 +1 -6.04832572 +1 -9.44081710 +1 0.1597 H( 343 ARG 22) -3.99909880 +1 -5.84570309 +1 -9.26681463 +1 0.1815 H( 344 ARG 22) -3.50573546 +1 -7.77845560 +1 -10.70867029 +1 0.1734 H( 345 ARG 22) -5.16184421 +1 -8.35766271 +1 -10.65649134 +1 0.1791 H( 346 ARG 22) -5.95307258 +1 -6.14836349 +1 -11.78333282 +1 0.1638 H( 347 ARG 22) -4.26557524 +1 -5.64124098 +1 -11.94315389 +1 0.1774 H( 348 ARG 22) -5.68572324 +1 -7.89818447 +1 -13.32286665 +1 0.3302 H( 349 ARG 22) -2.43665911 +1 -6.57225902 +1 -12.46255325 +1 0.3606 H( 350 ARG 22) -1.66712957 +1 -7.18104872 +1 -13.87028766 +1 0.3362 H( 351 ARG 22) -4.56264122 +1 -8.81570048 +1 -15.20382689 +1 0.3236 H( 352 ARG 22) -2.87224162 +1 -8.72610323 +1 -15.30724225 +1 0.3377 N( 353 ARG* 23) -2.39362432 +1 -7.75240128 +1 -7.84232038 +1 -0.6008 C( 354 ARG* 23) -1.12965921 +1 -8.48058793 +1 -7.77750216 +1 0.0202 C( 355 ARG* 23) -1.15268179 +1 -9.55233826 +1 -6.67496951 +1 0.5606 O( 356 ARG* 23) -1.08709449 +1 -10.73074649 +1 -6.96671046 +1 -0.5715 C( 357 ARG 23) 0.01423122 +1 -7.49261089 +1 -7.49015606 +1 -0.3025 C( 358 ARG 23) 0.78916152 +1 -7.14531374 +1 -8.74943665 +1 -0.3444 C( 359 ARG 23) 0.03045960 +1 -6.13739413 +1 -9.60464406 +1 -0.0899 N( 360 ARG 23) 0.41732303 +1 -6.26426406 +1 -11.02703447 +1 -0.4827 C( 361 ARG 23) 1.61688190 +1 -5.74419496 +1 -11.46302301 +1 0.6269 N( 362 ARG 23) 2.40436191 +1 -4.95879191 +1 -10.69813297 +1 -0.5140 N( 363 ARG 23) 1.89625047 +1 -5.90369681 +1 -12.81476392 +1 -0.5987 H( 364 ARG* 23) -2.40257723 +1 -6.82700449 +1 -7.41358364 +1 0.3484 H( 365 ARG* 23) -0.97934235 +1 -9.03014148 +1 -8.75386865 +1 0.1964 H( 366 ARG 23) -0.38210890 +1 -6.57246286 +1 -7.00580593 +1 0.1643 H( 367 ARG 23) 0.71439406 +1 -7.93121542 +1 -6.74139940 +1 0.1748 H( 368 ARG 23) 1.81494396 +1 -6.80234760 +1 -8.50896408 +1 0.1649 H( 369 ARG 23) 1.01260494 +1 -8.07670701 +1 -9.34059664 +1 0.2297 H( 370 ARG 23) -1.07375685 +1 -6.31522123 +1 -9.55414957 +1 0.1775 H( 371 ARG 23) 0.15658107 +1 -5.09055980 +1 -9.24888434 +1 0.1572 H( 372 ARG 23) 0.14192029 +1 -7.16217917 +1 -11.43731874 +1 0.3241 H( 373 ARG 23) 2.18672695 +1 -4.78410690 +1 -9.72940228 +1 0.3369 H( 374 ARG 23) 3.17925099 +1 -4.41910252 +1 -11.07217180 +1 0.3591 H( 375 ARG 23) 1.73658183 +1 -6.81841232 +1 -13.21253066 +1 0.3220 H( 376 ARG 23) 2.70138948 +1 -5.42713856 +1 -13.19604542 +1 0.3181 N( 377 VAL* 24) -1.22749301 +1 -9.10491704 +1 -5.38973453 +1 -0.5849 C( 378 VAL* 24) -1.30751151 +1 -10.03651756 +1 -4.26316342 +1 -0.0018 C( 379 VAL* 24) -2.33769654 +1 -11.16173008 +1 -4.49496298 +1 0.5556 O( 380 VAL* 24) -2.17081756 +1 -12.24822578 +1 -3.97320521 +1 -0.5623 C( 381 VAL 24) -1.70071874 +1 -9.27027656 +1 -2.97258930 +1 -0.0747 C( 382 VAL 24) -1.72804639 +1 -10.24628953 +1 -1.79353648 +1 -0.4604 C( 383 VAL 24) -0.72325166 +1 -8.11734285 +1 -2.70875494 +1 -0.4709 H( 384 VAL* 24) -1.41021801 +1 -8.12924876 +1 -5.17980903 +1 0.3481 H( 385 VAL* 24) -0.29700435 +1 -10.52096121 +1 -4.14109027 +1 0.1857 H( 386 VAL 24) -2.72629979 +1 -8.84134165 +1 -3.11413612 +1 0.1542 H( 387 VAL 24) -1.64642219 +1 -9.72767466 +1 -0.83489619 +1 0.1347 H( 388 VAL 24) -0.91303218 +1 -10.97830505 +1 -1.85547986 +1 0.1570 H( 389 VAL 24) -2.66115737 +1 -10.82474838 +1 -1.77928292 +1 0.1590 H( 390 VAL 24) -0.32601339 +1 -8.14580572 +1 -1.69125808 +1 0.1328 H( 391 VAL 24) -1.22606846 +1 -7.14758422 +1 -2.82036082 +1 0.1599 H( 392 VAL 24) 0.12431712 +1 -8.12149134 +1 -3.40373492 +1 0.1545 N( 393 ALA* 25) -3.43507676 +1 -10.86041030 +1 -5.24846500 +1 -0.5720 C( 394 ALA* 25) -4.45844369 +1 -11.86434370 +1 -5.54819588 +1 0.0441 C( 395 ALA* 25) -3.88711064 +1 -13.01712381 +1 -6.40679736 +1 0.5564 O( 396 ALA* 25) -4.02074446 +1 -14.17202586 +1 -6.04655854 +1 -0.5755 C( 397 ALA 25) -5.61029987 +1 -11.21041945 +1 -6.31239418 +1 -0.4758 H( 398 ALA* 25) -3.55249480 +1 -9.95694504 +1 -5.69530686 +1 0.3419 H( 399 ALA* 25) -4.81406274 +1 -12.31267763 +1 -4.58277919 +1 0.1588 H( 400 ALA 25) -5.26472801 +1 -10.75339854 +1 -7.25621417 +1 0.1824 H( 401 ALA 25) -6.08161372 +1 -10.41493935 +1 -5.72489617 +1 0.1574 H( 402 ALA 25) -6.36937208 +1 -11.95041580 +1 -6.58278194 +1 0.1531 N( 403 ASP* 26) -3.22388766 +1 -12.66178241 +1 -7.54477083 +1 -0.5569 C( 404 ASP* 26) -2.66330554 +1 -13.69186758 +1 -8.42858920 +1 0.0684 C( 405 ASP* 26) -1.44939179 +1 -14.36316181 +1 -7.74434435 +1 0.5829 O( 406 ASP* 26) -1.09670850 +1 -15.49651203 +1 -8.01003440 +1 -0.5971 C( 407 ASP 26) -2.21532938 +1 -13.06901295 +1 -9.74874518 +1 -0.4356 C( 408 ASP 26) -3.36245751 +1 -13.07039894 +1 -10.80929199 +1 0.7408 O( 409 ASP 26) -4.52295520 +1 -13.15270436 +1 -10.38788289 +1 -0.7768 O( 410 ASP 26) -3.00208048 +1 -12.96789562 +1 -11.99264925 +1 -0.8042 H( 411 ASP* 26) -3.22204145 +1 -11.70701751 +1 -7.89449784 +1 0.3483 H( 412 ASP* 26) -3.43372502 +1 -14.49421653 +1 -8.61018040 +1 0.1880 H( 413 ASP 26) -1.88382564 +1 -12.02246046 +1 -9.62437228 +1 0.1654 H( 414 ASP 26) -1.35344387 +1 -13.60912603 +1 -10.17707399 +1 0.1743 N( 415 GLY* 27) -0.75506100 +1 -13.58787594 +1 -6.84375049 +1 -0.5716 C( 416 GLY* 27) 0.39743434 +1 -14.10336332 +1 -6.12941349 +1 -0.1493 C( 417 GLY* 27) 1.67200826 +1 -13.33605946 +1 -6.48960380 +1 0.5782 O( 418 GLY* 27) 2.76668603 +1 -13.86993204 +1 -6.46150976 +1 -0.5977 H( 419 GLY* 27) -1.12397206 +1 -12.68964444 +1 -6.54825846 +1 0.3451 H( 420 GLY* 27) 0.23846254 +1 -14.04488182 +1 -5.02758608 +1 0.1566 H( 421 GLY* 27) 0.56011128 +1 -15.18215503 +1 -6.38034090 +1 0.1891 N( 422 GLU* 28) 1.52869137 +1 -12.00871739 +1 -6.79900428 +1 -0.5597 C( 423 GLU* 28) 2.66456650 +1 -11.21738322 +1 -7.23446563 +1 0.0383 C( 424 GLU* 28) 3.25363865 +1 -10.53326417 +1 -5.98585827 +1 0.5691 O( 425 GLU* 28) 2.59284650 +1 -10.15842174 +1 -5.03357807 +1 -0.6058 C( 426 GLU 28) 2.24433022 +1 -10.10620502 +1 -8.21479177 +1 -0.2871 C( 427 GLU 28) 1.60738741 +1 -10.64801512 +1 -9.49219588 +1 -0.3890 C( 428 GLU 28) 1.98129229 +1 -9.82421700 +1 -10.74730256 +1 0.7248 O( 429 GLU 28) 2.52349722 +1 -8.70757606 +1 -10.57743902 +1 -0.8610 O( 430 GLU 28) 1.63779754 +1 -10.26959027 +1 -11.84872111 +1 -0.7665 H( 431 GLU* 28) 0.62709968 +1 -11.54481105 +1 -6.76761973 +1 0.3502 H( 432 GLU* 28) 3.43209885 +1 -11.88863631 +1 -7.70960292 +1 0.1786 H( 433 GLU 28) 1.54784877 +1 -9.41979612 +1 -7.69989357 +1 0.1380 H( 434 GLU 28) 3.13040990 +1 -9.48624353 +1 -8.48134060 +1 0.1812 H( 435 GLU 28) 1.87372908 +1 -11.70580037 +1 -9.66694482 +1 0.1742 H( 436 GLU 28) 0.50188964 +1 -10.65591544 +1 -9.41654858 +1 0.1613 N( 437 ASP* 29) 4.60968031 +1 -10.30328671 +1 -6.02635719 +1 -0.5805 C( 438 ASP* 29) 5.30842202 +1 -9.74199301 +1 -4.87234646 +1 0.0735 C( 439 ASP* 29) 4.67191274 +1 -8.37915960 +1 -4.55171021 +1 0.6106 O( 440 ASP* 29) 4.84224401 +1 -7.34394229 +1 -5.17827315 +1 -0.6313 C( 441 ASP 29) 6.78973957 +1 -9.54595243 +1 -5.17070558 +1 -0.4498 C( 442 ASP 29) 7.61956885 +1 -10.67549883 +1 -4.46148963 +1 0.7434 O( 443 ASP 29) 7.85832236 +1 -10.45127760 +1 -3.25807768 +1 -0.8543 O( 444 ASP 29) 7.94372121 +1 -11.63932940 +1 -5.14893696 +1 -0.7007 H( 445 ASP* 29) 5.20517912 +1 -10.65620424 +1 -6.76828578 +1 0.3427 H( 446 ASP* 29) 5.19147658 +1 -10.43669221 +1 -3.99148485 +1 0.1633 H( 447 ASP 29) 7.01041276 +1 -9.56894010 +1 -6.25668402 +1 0.1997 H( 448 ASP 29) 7.17629454 +1 -8.58593509 +1 -4.81051546 +1 0.1406 N( 449 PRO* 30) 4.01215101 +1 -8.24864820 +1 -3.34519192 +1 -0.5325 C( 450 PRO* 30) 3.31855305 +1 -7.00213322 +1 -3.01603967 +1 0.0416 C( 451 PRO* 30) 4.34125899 +1 -5.88041580 +1 -2.88128674 +1 0.5765 O( 452 PRO* 30) 4.14560816 +1 -4.75418249 +1 -3.28413484 +1 -0.5913 C( 453 PRO 30) 2.63697847 +1 -7.24515663 +1 -1.65671514 +1 -0.3030 C( 454 PRO 30) 2.48740052 +1 -8.77150584 +1 -1.57766855 +1 -0.2898 C( 455 PRO 30) 3.63094087 +1 -9.33944194 +1 -2.43369761 +1 -0.0570 H( 456 PRO* 30) 2.57913696 +1 -6.71517732 +1 -3.81817189 +1 0.2004 H( 457 PRO 30) 3.24385029 +1 -6.86570815 +1 -0.81927068 +1 0.1266 H( 458 PRO 30) 1.65925392 +1 -6.73806393 +1 -1.61108029 +1 0.1698 H( 459 PRO 30) 2.50935903 +1 -9.14161929 +1 -0.54701021 +1 0.1361 H( 460 PRO 30) 1.51200285 +1 -9.08648323 +1 -2.01061370 +1 0.1893 H( 461 PRO 30) 4.51583704 +1 -9.61789139 +1 -1.82535835 +1 0.1214 H( 462 PRO 30) 3.29551538 +1 -10.23970759 +1 -3.01020637 +1 0.2052 N( 463 LYS* 31) 5.50033396 +1 -6.18161763 +1 -2.18153011 +1 -0.6189 C( 464 LYS* 31) 6.57847211 +1 -5.19991906 +1 -2.11239046 +1 -0.0177 C( 465 LYS* 31) 6.91974923 +1 -4.55253159 +1 -3.48716745 +1 0.5448 O( 466 LYS* 31) 7.24341130 +1 -3.37126520 +1 -3.47295350 +1 -0.6365 C( 467 LYS 31) 7.84957721 +1 -5.87236318 +1 -1.55864891 +1 -0.2898 C( 468 LYS 31) 8.20110624 +1 -5.32478341 +1 -0.17281518 +1 -0.2942 C( 469 LYS 31) 9.03858649 +1 -6.32758072 +1 0.62869404 +1 -0.3022 C( 470 LYS 31) 10.50830386 +1 -5.92680371 +1 0.71349452 +1 -0.1807 N( 471 LYS 31) 11.17083275 +1 -6.12142345 +1 -0.64478170 +1 -0.2101 H( 472 LYS* 31) 5.74542093 +1 -7.16278978 +1 -2.05596500 +1 0.3379 H( 473 LYS* 31) 6.23378378 +1 -4.35912387 +1 -1.45250552 +1 0.1465 H( 474 LYS 31) 7.69308474 +1 -6.97760343 +1 -1.51384303 +1 0.1849 H( 475 LYS 31) 8.68395979 +1 -5.73631764 +1 -2.27229782 +1 0.1512 H( 476 LYS 31) 8.69608253 +1 -4.34265216 +1 -0.26087821 +1 0.1236 H( 477 LYS 31) 7.26421520 +1 -5.10571054 +1 0.38645337 +1 0.1652 H( 478 LYS 31) 8.62562412 +1 -6.42365542 +1 1.65601919 +1 0.1665 H( 479 LYS 31) 8.91730477 +1 -7.35874612 +1 0.21357777 +1 0.2033 H( 480 LYS 31) 10.61255269 +1 -4.86301796 +1 1.01939498 +1 0.1543 H( 481 LYS 31) 11.04534463 +1 -6.53486739 +1 1.47370968 +1 0.1620 H( 482 LYS 31) 11.08976832 +1 -7.11607202 +1 -0.94810022 +1 0.3242 H( 483 LYS 31) 12.16388227 +1 -5.86268276 +1 -0.60812992 +1 0.2751 H( 484 LYS 31) 10.69100145 +1 -5.53708125 +1 -1.36542228 +1 0.3243 N( 485 ASP* 32) 6.92961995 +1 -5.35619795 +1 -4.56490147 +1 -0.5213 C( 486 ASP* 32) 7.10068605 +1 -4.82832276 +1 -5.94670564 +1 0.0651 C( 487 ASP* 32) 5.94438749 +1 -3.86432646 +1 -6.24501259 +1 0.5795 O( 488 ASP* 32) 6.07392631 +1 -2.72052490 +1 -6.63254596 +1 -0.5537 C( 489 ASP 32) 7.09093403 +1 -6.00155873 +1 -6.90763451 +1 -0.4793 C( 490 ASP 32) 8.42838048 +1 -5.96351895 +1 -7.76803571 +1 0.7345 O( 491 ASP 32) 8.55267810 +1 -4.97137965 +1 -8.47919663 +1 -0.7059 O( 492 ASP 32) 9.18867407 +1 -6.91598325 +1 -7.58202058 +1 -0.7615 H( 493 ASP* 32) 6.56144561 +1 -6.31824458 +1 -4.52658520 +1 0.3511 H( 494 ASP* 32) 8.06195016 +1 -4.24532415 +1 -5.99984111 +1 0.1954 H( 495 ASP 32) 7.04830537 +1 -6.98634675 +1 -6.41089444 +1 0.1740 H( 496 ASP 32) 6.24153801 +1 -5.98314770 +1 -7.60724292 +1 0.1821 N( 497 VAL* 33) 4.68667131 +1 -4.33926035 +1 -5.93894966 +1 -0.6163 C( 498 VAL* 33) 3.54365632 +1 -3.45552917 +1 -6.08801528 +1 0.0422 C( 499 VAL* 33) 3.76643329 +1 -2.13873304 +1 -5.33425045 +1 0.5878 O( 500 VAL* 33) 3.39881948 +1 -1.08904437 +1 -5.81434415 +1 -0.6032 C( 501 VAL 33) 2.24205641 +1 -4.07587557 +1 -5.52702152 +1 -0.0943 C( 502 VAL 33) 1.06071604 +1 -3.16200930 +1 -5.86530870 +1 -0.4745 C( 503 VAL 33) 2.03707012 +1 -5.46643033 +1 -6.11476720 +1 -0.4525 H( 504 VAL* 33) 4.53203563 +1 -5.27606873 +1 -5.58127388 +1 0.3495 H( 505 VAL* 33) 3.42909344 +1 -3.18640087 +1 -7.18233026 +1 0.2015 H( 506 VAL 33) 2.33196953 +1 -4.16633544 +1 -4.41651811 +1 0.1391 H( 507 VAL 33) 0.46838177 +1 -2.93131705 +1 -4.97576359 +1 0.1339 H( 508 VAL 33) 0.38594677 +1 -3.61729678 +1 -6.60184478 +1 0.1682 H( 509 VAL 33) 1.36512352 +1 -2.19455342 +1 -6.29163822 +1 0.1763 H( 510 VAL 33) 2.87925083 +1 -6.14963299 +1 -5.91963863 +1 0.1671 H( 511 VAL 33) 1.92735737 +1 -5.41753437 +1 -7.20538038 +1 0.1576 H( 512 VAL 33) 1.14571666 +1 -5.94204328 +1 -5.69231844 +1 0.1484 N( 513 LEU* 34) 4.31049021 +1 -2.17062727 +1 -4.07333758 +1 -0.6260 C( 514 LEU* 34) 4.52461367 +1 -0.95340796 +1 -3.29789005 +1 0.0220 C( 515 LEU* 34) 5.35056114 +1 0.08912607 +1 -4.08264221 +1 0.5544 O( 516 LEU* 34) 5.16390182 +1 1.28009521 +1 -3.83741825 +1 -0.6880 C( 517 LEU 34) 5.28909677 +1 -1.29285880 +1 -2.00745506 +1 -0.3329 C( 518 LEU 34) 4.38770053 +1 -1.76870107 +1 -0.85700586 +1 -0.0583 C( 519 LEU 34) 3.62847482 +1 -0.60850321 +1 -0.20162620 +1 -0.4765 C( 520 LEU 34) 3.36987428 +1 -2.81728145 +1 -1.30274807 +1 -0.4641 H( 521 LEU* 34) 4.65524450 +1 -3.04268723 +1 -3.68328455 +1 0.3543 H( 522 LEU* 34) 3.54006477 +1 -0.46710176 +1 -3.05538742 +1 0.1696 H( 523 LEU 34) 6.03662520 +1 -2.08904741 +1 -2.24429647 +1 0.1870 H( 524 LEU 34) 5.87962551 +1 -0.41933631 +1 -1.69530124 +1 0.0912 H( 525 LEU 34) 5.06836365 +1 -2.22323759 +1 -0.09418052 +1 0.0866 H( 526 LEU 34) 2.66443040 +1 -0.43793512 +1 -0.70556871 +1 0.1767 H( 527 LEU 34) 4.17787944 +1 0.32909668 +1 -0.27840999 +1 0.1261 H( 528 LEU 34) 3.40312121 +1 -0.81661989 +1 0.84518972 +1 0.1164 H( 529 LEU 34) 2.55366069 +1 -2.94297991 +1 -0.58462834 +1 0.1466 H( 530 LEU 34) 3.85159287 +1 -3.78876772 +1 -1.45846949 +1 0.1659 H( 531 LEU 34) 2.88049471 +1 -2.56770275 +1 -2.25494122 +1 0.1901 N( 532 ASP* 35) 6.31116071 +1 -0.39280481 +1 -4.89142701 +1 -0.5211 C( 533 ASP* 35) 7.06370791 +1 0.47543817 +1 -5.81902678 +1 0.0280 C( 534 ASP* 35) 6.08338937 +1 1.16459501 +1 -6.80016007 +1 0.5752 O( 535 ASP* 35) 6.14095098 +1 2.36981585 +1 -6.97611520 +1 -0.6132 C( 536 ASP 35) 8.10776370 +1 -0.36429217 +1 -6.53798537 +1 -0.4293 C( 537 ASP 35) 9.39180830 +1 0.49579053 +1 -6.74806062 +1 0.7523 O( 538 ASP 35) 9.88109242 +1 0.97026890 +1 -5.69237958 +1 -0.9091 O( 539 ASP 35) 9.81105550 +1 0.62223449 +1 -7.89348060 +1 -0.6875 H( 540 ASP* 35) 6.43659166 +1 -1.41038996 +1 -5.02968095 +1 0.3657 H( 541 ASP* 35) 7.55480379 +1 1.28551613 +1 -5.21676417 +1 0.1586 H( 542 ASP 35) 8.41318284 +1 -1.25125233 +1 -5.95278773 +1 0.1594 H( 543 ASP 35) 7.74579560 +1 -0.77260890 +1 -7.50760492 +1 0.2206 N( 544 ASP* 36) 5.12228287 +1 0.37663252 +1 -7.35969256 +1 -0.5599 C( 545 ASP* 36) 4.13156324 +1 0.90761970 +1 -8.31030679 +1 0.0882 C( 546 ASP* 36) 3.11177192 +1 1.81385279 +1 -7.58410676 +1 0.5765 O( 547 ASP* 36) 2.73865520 +1 2.89640625 +1 -7.98912043 +1 -0.5884 C( 548 ASP 36) 3.38122882 +1 -0.24457165 +1 -8.97063956 +1 -0.4615 C( 549 ASP 36) 3.77744286 +1 -0.32204935 +1 -10.50477394 +1 0.7405 O( 550 ASP 36) 3.24037709 +1 0.52180134 +1 -11.22235740 +1 -0.7461 O( 551 ASP 36) 4.57125997 +1 -1.21836114 +1 -10.79759130 +1 -0.7490 H( 552 ASP* 36) 5.17795561 +1 -0.64536327 +1 -7.27890702 +1 0.3581 H( 553 ASP* 36) 4.65294250 +1 1.55752845 +1 -9.07078250 +1 0.1935 H( 554 ASP 36) 3.61495576 +1 -1.21613121 +1 -8.50837219 +1 0.1564 H( 555 ASP 36) 2.29058525 +1 -0.11756757 +1 -8.92832457 +1 0.1604 N( 556 LEU* 37) 2.59808370 +1 1.30974607 +1 -6.40157286 +1 -0.6360 C( 557 LEU* 37) 1.61074152 +1 2.01161258 +1 -5.60621558 +1 0.0518 C( 558 LEU* 37) 2.01969434 +1 3.47974094 +1 -5.38778309 +1 0.5593 O( 559 LEU* 37) 1.23127581 +1 4.39624750 +1 -5.34069609 +1 -0.5374 C( 560 LEU 37) 1.48073433 +1 1.35978342 +1 -4.21565748 +1 -0.3515 C( 561 LEU 37) 0.53721607 +1 0.14710369 +1 -4.14437601 +1 -0.0249 C( 562 LEU 37) 1.13531649 +1 -0.95872533 +1 -3.26328305 +1 -0.4799 C( 563 LEU 37) -0.81563763 +1 0.53261453 +1 -3.53937529 +1 -0.4698 H( 564 LEU* 37) 3.02431889 +1 0.49121950 +1 -5.98019733 +1 0.3608 H( 565 LEU* 37) 0.62877032 +1 2.00986053 +1 -6.15229698 +1 0.1911 H( 566 LEU 37) 2.50429875 +1 1.04371895 +1 -3.91175553 +1 0.1599 H( 567 LEU 37) 1.14731674 +1 2.12459656 +1 -3.48904281 +1 0.1438 H( 568 LEU 37) 0.39571109 +1 -0.25915781 +1 -5.17928634 +1 0.1693 H( 569 LEU 37) 0.38137386 +1 -1.69934918 +1 -2.97208435 +1 0.1466 H( 570 LEU 37) 1.56409024 +1 -0.56332997 +1 -2.33977882 +1 0.1118 H( 571 LEU 37) 1.91401262 +1 -1.50335061 +1 -3.81377497 +1 0.1679 H( 572 LEU 37) -0.81598271 +1 0.46185117 +1 -2.44979564 +1 0.1244 H( 573 LEU 37) -1.60010780 +1 -0.13305417 +1 -3.92361242 +1 0.1620 H( 574 LEU 37) -1.10362759 +1 1.56121810 +1 -3.78161577 +1 0.1542 N( 575 GLY* 38) 3.36763907 +1 3.69248284 +1 -5.07011114 +1 -0.6036 C( 576 GLY* 38) 3.83653948 +1 5.06942642 +1 -5.04911231 +1 -0.1271 C( 577 GLY* 38) 3.61465921 +1 5.68686406 +1 -3.66636687 +1 0.6030 O( 578 GLY* 38) 3.16822849 +1 6.80359350 +1 -3.47673056 +1 -0.6181 H( 579 GLY* 38) 4.06413539 +1 2.98551143 +1 -5.35271240 +1 0.3644 H( 580 GLY* 38) 4.92283976 +1 5.10723279 +1 -5.29700836 +1 0.1662 H( 581 GLY* 38) 3.29106745 +1 5.70236764 +1 -5.79785586 +1 0.1940 N( 582 LEU* 39) 4.09635382 +1 4.94136699 +1 -2.59397158 +1 -0.6078 C( 583 LEU* 39) 3.77448616 +1 5.34513762 +1 -1.23655430 +1 0.0396 C( 584 LEU* 39) 5.12074197 +1 5.73981767 +1 -0.60175431 +1 0.6006 O( 585 LEU* 39) 5.96388722 +1 4.99280543 +1 -0.14378333 +1 -0.6183 C( 586 LEU 39) 3.13257509 +1 4.26076384 +1 -0.35859814 +1 -0.3252 C( 587 LEU 39) 2.21153267 +1 3.34594276 +1 -1.18756001 +1 -0.0407 C( 588 LEU 39) 3.02486203 +1 2.18931792 +1 -1.76420191 +1 -0.4859 C( 589 LEU 39) 1.07940921 +1 2.79020353 +1 -0.32687856 +1 -0.4672 H( 590 LEU* 39) 4.36220219 +1 3.96194628 +1 -2.74737330 +1 0.3565 H( 591 LEU* 39) 3.07980778 +1 6.24191995 +1 -1.26716655 +1 0.1939 H( 592 LEU 39) 3.90607817 +1 3.65988704 +1 0.15130058 +1 0.1373 H( 593 LEU 39) 2.57141149 +1 4.75866577 +1 0.45677463 +1 0.1564 H( 594 LEU 39) 1.75435845 +1 3.94192515 +1 -2.02236034 +1 0.1667 H( 595 LEU 39) 3.39452538 +1 2.39761762 +1 -2.78825089 +1 0.2003 H( 596 LEU 39) 2.41012593 +1 1.28017351 +1 -1.84645382 +1 0.1695 H( 597 LEU 39) 3.90356993 +1 1.94303366 +1 -1.17328608 +1 0.1123 H( 598 LEU 39) 0.16142681 +1 2.66210341 +1 -0.92075125 +1 0.1694 H( 599 LEU 39) 0.83678948 +1 3.45910512 +1 0.50809357 +1 0.1421 H( 600 LEU 39) 1.32572517 +1 1.80502396 +1 0.07684880 +1 0.1383 N( 601 LYS* 40) 5.38667429 +1 7.10558419 +1 -0.67669288 +1 -0.6010 C( 602 LYS* 40) 6.64037112 +1 7.59757442 +1 -0.13440348 +1 0.0138 C( 603 LYS* 40) 6.79732573 +1 7.13180413 +1 1.32350491 +1 0.5081 O( 604 LYS* 40) 5.91574533 +1 7.08827458 +1 2.12501118 +1 -0.3008 C( 605 LYS 40) 6.67707366 +1 9.13532859 +1 -0.13898760 +1 -0.3093 C( 606 LYS 40) 7.02334457 +1 9.67905404 +1 -1.52512260 +1 -0.2507 C( 607 LYS 40) 8.40325992 +1 9.18444846 +1 -2.00064616 +1 -0.3118 C( 608 LYS 40) 9.24088611 +1 10.31858728 +1 -2.58083526 +1 -0.1603 N( 609 LYS 40) 10.65688448 +1 10.27057293 +1 -1.99325867 +1 -0.2311 H( 610 LYS* 40) 4.62888915 +1 7.76847239 +1 -0.80390684 +1 0.3398 H( 611 LYS* 40) 7.47007492 +1 7.16372774 +1 -0.75421427 +1 0.1374 H( 612 LYS 40) 5.68128035 +1 9.53089975 +1 0.18682798 +1 0.2009 H( 613 LYS 40) 7.37678733 +1 9.51274653 +1 0.62538197 +1 0.1304 H( 614 LYS 40) 6.24217048 +1 9.34996655 +1 -2.25222144 +1 0.1930 H( 615 LYS 40) 6.96427094 +1 10.78079386 +1 -1.50835490 +1 0.1226 H( 616 LYS 40) 8.92219330 +1 8.67269133 +1 -1.16447089 +1 0.1518 H( 617 LYS 40) 8.24942324 +1 8.37796533 +1 -2.76148973 +1 0.2075 H( 618 LYS 40) 9.31660598 +1 10.24421450 +1 -3.69162971 +1 0.1919 H( 619 LYS 40) 8.80519586 +1 11.31647578 +1 -2.34777365 +1 0.1694 H( 620 LYS 40) 10.61121543 +1 10.27134494 +1 -0.96155192 +1 0.2882 H( 621 LYS 40) 11.21418440 +1 11.07986539 +1 -2.29982343 +1 0.2839 H( 622 LYS 40) 11.14139641 +1 9.40443250 +1 -2.29305614 +1 0.3052 N( 623 ARG* 41) 8.16731330 +1 6.88635306 +1 1.65414448 +1 -0.6661 C( 624 ARG* 41) 8.47299837 +1 6.42075504 +1 3.00682125 +1 0.0158 C( 625 ARG* 41) 7.80835827 +1 5.05932650 +1 3.27507165 +1 0.5039 O( 626 ARG* 41) 6.68166225 +1 4.73564711 +1 3.02034753 +1 -0.3748 C( 627 ARG 41) 7.98603530 +1 7.41362853 +1 4.06812583 +1 -0.2955 C( 628 ARG 41) 8.50173639 +1 8.82986666 +1 3.80370550 +1 -0.2882 C( 629 ARG 41) 8.51833809 +1 9.61216231 +1 5.11767483 +1 -0.0957 N( 630 ARG 41) 9.16779219 +1 10.93386212 +1 4.94572965 +1 -0.4388 C( 631 ARG 41) 10.50562430 +1 11.06743095 +1 4.84100102 +1 0.5856 N( 632 ARG 41) 11.34809271 +1 9.99225436 +1 4.94662160 +1 -0.6120 N( 633 ARG 41) 11.06177543 +1 12.30925913 +1 4.60508001 +1 -0.6330 H( 634 ARG* 41) 8.73303139 +1 6.45212423 +1 0.94139109 +1 0.2774 H( 635 ARG* 41) 9.58792732 +1 6.32379700 +1 3.08038152 +1 0.1117 H( 636 ARG 41) 6.85034579 +1 7.43428898 +1 4.07568296 +1 0.2694 H( 637 ARG 41) 8.26832558 +1 7.06098400 +1 5.07766983 +1 0.1656 H( 638 ARG 41) 9.48474999 +1 8.81017325 +1 3.31352653 +1 0.0963 H( 639 ARG 41) 7.80637030 +1 9.32333167 +1 3.08279676 +1 0.1885 H( 640 ARG 41) 7.44871241 +1 9.80935389 +1 5.45967865 +1 0.2641 H( 641 ARG 41) 8.99296516 +1 9.05459388 +1 5.95280875 +1 0.1562 H( 642 ARG 41) 8.54258424 +1 11.70243943 +1 4.68920337 +1 0.3540 H( 643 ARG 41) 10.97306181 +1 9.05186586 +1 5.00381274 +1 0.3574 H( 644 ARG 41) 12.33536064 +1 10.09953961 +1 5.06571820 +1 0.3264 H( 645 ARG 41) 10.50374697 +1 13.14468406 +1 4.69048799 +1 0.3390 H( 646 ARG 41) 12.05465495 +1 12.44859322 +1 4.65858222 +1 0.3245 N( 647 TYR* 42) 8.70828842 +1 4.09456923 +1 3.77871449 +1 -0.6749 C( 648 TYR* 42) 8.16190366 +1 2.80127373 +1 4.18724061 +1 0.0203 C( 649 TYR* 42) 7.28577837 +1 2.85560820 +1 5.44896251 +1 0.5608 O( 650 TYR* 42) 6.64961357 +1 1.86235775 +1 5.76672175 +1 -0.6319 C( 651 TYR 42) 9.31598067 +1 1.81065299 +1 4.44160286 +1 -0.2907 C( 652 TYR 42) 10.05843196 +1 2.10904159 +1 5.70855375 +1 -0.0598 C( 653 TYR 42) 9.57586292 +1 1.61509418 +1 6.92357430 +1 -0.0815 C( 654 TYR 42) 11.23229391 +1 2.86891274 +1 5.68839666 +1 -0.1143 C( 655 TYR 42) 10.24859040 +1 1.87358215 +1 8.11218537 +1 -0.3103 C( 656 TYR 42) 11.92499206 +1 3.14080017 +1 6.86317525 +1 -0.2462 C( 657 TYR 42) 11.41790412 +1 2.63441877 +1 8.06218906 +1 0.2834 O( 658 TYR 42) 12.13193954 +1 2.91900081 +1 9.18579415 +1 -0.4616 H( 659 TYR* 42) 9.53889728 +1 4.38286535 +1 4.27360117 +1 0.3000 H( 660 TYR* 42) 7.50197642 +1 2.41171751 +1 3.35469072 +1 0.1886 H( 661 TYR 42) 8.89630071 +1 0.77960409 +1 4.47372943 +1 0.1779 H( 662 TYR 42) 9.99975823 +1 1.81546171 +1 3.56858820 +1 0.1570 H( 663 TYR 42) 8.65301977 +1 1.02847704 +1 6.94007441 +1 0.1739 H( 664 TYR 42) 11.62250527 +1 3.24322979 +1 4.74304847 +1 0.1479 H( 665 TYR 42) 9.88022314 +1 1.49090969 +1 9.05326704 +1 0.1459 H( 666 TYR 42) 12.84467992 +1 3.71853075 +1 6.86350468 +1 0.1723 H( 667 TYR 42) 11.69222147 +1 2.54830774 +1 9.98764850 +1 0.3163 N( 668 CYS* 43) 7.30689341 +1 3.97238713 +1 6.22711579 +1 -0.5507 C( 669 CYS* 43) 6.41878822 +1 4.07142867 +1 7.39532112 +1 -0.0010 C( 670 CYS* 43) 4.96900029 +1 3.66324201 +1 7.06320832 +1 0.5878 O( 671 CYS* 43) 4.31518595 +1 3.09530581 +1 7.92514033 +1 -0.6236 C( 672 CYS 43) 6.43188413 +1 5.49256356 +1 7.96593934 +1 -0.2635 S( 673 CYS 43) 6.24497587 +1 6.76488664 +1 6.66927118 +1 -0.7638 H( 674 CYS* 43) 7.63628793 +1 4.86945272 +1 5.86217798 +1 0.3449 H( 675 CYS* 43) 6.79608916 +1 3.34945511 +1 8.16636384 +1 0.1209 H( 676 CYS 43) 5.64546262 +1 5.61053176 +1 8.73087156 +1 0.1696 H( 677 CYS 43) 7.40509396 +1 5.70373078 +1 8.43777185 +1 0.1306 N( 678 CYS* 44) 4.54498385 +1 3.89359748 +1 5.79597698 +1 -0.5405 C( 679 CYS* 44) 3.18366903 +1 3.55840994 +1 5.38807921 +1 0.0192 C( 680 CYS* 44) 3.20631729 +1 2.07045372 +1 4.98381785 +1 0.5918 O( 681 CYS* 44) 2.50060790 +1 1.24960552 +1 5.53988289 +1 -0.6221 C( 682 CYS 44) 2.71500272 +1 4.40559369 +1 4.20778308 +1 -0.2375 S( 683 CYS 44) 3.30969718 +1 6.13902030 +1 4.10402056 +1 -0.7024 H( 684 CYS* 44) 5.07035783 +1 4.49798239 +1 5.15349388 +1 0.3582 H( 685 CYS* 44) 2.47731132 +1 3.64921362 +1 6.27016470 +1 0.2201 H( 686 CYS 44) 3.03274875 +1 3.97695344 +1 3.23681363 +1 0.1531 H( 687 CYS 44) 1.60412847 +1 4.43450074 +1 4.21056020 +1 0.1838 N( 688 ARG* 45) 4.06809370 +1 1.71940538 +1 3.97484925 +1 -0.5905 C( 689 ARG* 45) 4.12532791 +1 0.37020242 +1 3.42000223 +1 0.0266 C( 690 ARG* 45) 4.21617475 +1 -0.66880053 +1 4.54385597 +1 0.5467 O( 691 ARG* 45) 3.42669282 +1 -1.58428933 +1 4.64597171 +1 -0.5461 C( 692 ARG 45) 5.34565613 +1 0.18278344 +1 2.50147117 +1 -0.3090 C( 693 ARG 45) 5.52844467 +1 1.36648019 +1 1.55087756 +1 -0.2830 C( 694 ARG 45) 6.50357465 +1 1.02112336 +1 0.42309926 +1 -0.0757 N( 695 ARG 45) 7.75023154 +1 1.80303655 +1 0.59010869 +1 -0.5197 C( 696 ARG 45) 8.74706385 +1 1.71437159 +1 -0.34358713 +1 0.6072 N( 697 ARG 45) 8.73206673 +1 0.82050979 +1 -1.35919553 +1 -0.5160 N( 698 ARG 45) 9.88983316 +1 2.45062069 +1 -0.09832959 +1 -0.6512 H( 699 ARG* 45) 4.69275488 +1 2.41247708 +1 3.58317582 +1 0.3285 H( 700 ARG* 45) 3.16207500 +1 0.16720309 +1 2.84952432 +1 0.2052 H( 701 ARG 45) 6.26563254 +1 0.01774628 +1 3.09064990 +1 0.1403 H( 702 ARG 45) 5.20024486 +1 -0.76309139 +1 1.92485536 +1 0.1845 H( 703 ARG 45) 4.54180080 +1 1.66470750 +1 1.11252019 +1 0.2037 H( 704 ARG 45) 5.85359043 +1 2.27593888 +1 2.09815367 +1 0.1419 H( 705 ARG 45) 6.76658895 +1 -0.06600743 +1 0.43605890 +1 0.1690 H( 706 ARG 45) 6.03135067 +1 1.25518026 +1 -0.57258229 +1 0.1994 H( 707 ARG 45) 7.65586562 +1 2.65627521 +1 1.14420749 +1 0.3352 H( 708 ARG 45) 7.85616758 +1 0.41870526 +1 -1.71517983 +1 0.3765 H( 709 ARG 45) 9.48702762 +1 0.77428869 +1 -2.04839289 +1 0.3658 H( 710 ARG 45) 9.95385209 +1 3.02731679 +1 0.71310119 +1 0.3129 H( 711 ARG 45) 10.64398465 +1 2.48066833 +1 -0.75956884 +1 0.3406 N( 712 ARG* 46) 5.27970341 +1 -0.56545408 +1 5.40589163 +1 -0.6052 C( 713 ARG* 46) 5.39479187 +1 -1.48215879 +1 6.53832833 +1 0.0101 C( 714 ARG* 46) 4.04501279 +1 -1.83029262 +1 7.20827965 +1 0.5665 O( 715 ARG* 46) 3.87390764 +1 -2.92691593 +1 7.69899763 +1 -0.5401 C( 716 ARG 46) 6.34683831 +1 -0.88249288 +1 7.59448007 +1 -0.2936 C( 717 ARG 46) 5.89187923 +1 0.48611358 +1 8.10636832 +1 -0.3219 C( 718 ARG 46) 5.53499613 +1 0.49314582 +1 9.58870626 +1 -0.0958 N( 719 ARG 46) 6.46154493 +1 1.34137663 +1 10.37265124 +1 -0.4471 C( 720 ARG 46) 7.69819503 +1 0.91771788 +1 10.72112805 +1 0.5942 N( 721 ARG 46) 8.14070534 +1 -0.33820338 +1 10.42634784 +1 -0.5915 N( 722 ARG 46) 8.54174233 +1 1.77367599 +1 11.40340715 +1 -0.6258 H( 723 ARG* 46) 5.83286151 +1 0.28428019 +1 5.43406544 +1 0.3494 H( 724 ARG* 46) 5.81420083 +1 -2.45921453 +1 6.15475227 +1 0.1804 H( 725 ARG 46) 6.43905851 +1 -1.62017646 +1 8.41410006 +1 0.1368 H( 726 ARG 46) 7.35277219 +1 -0.79060098 +1 7.13833180 +1 0.1401 H( 727 ARG 46) 6.64141727 +1 1.26757200 +1 7.86530075 +1 0.1712 H( 728 ARG 46) 5.00960263 +1 0.86979040 +1 7.52592877 +1 0.2230 H( 729 ARG 46) 4.51637289 +1 0.95640977 +1 9.73832859 +1 0.2123 H( 730 ARG 46) 5.46384913 +1 -0.52631622 +1 10.02584033 +1 0.1623 H( 731 ARG 46) 6.24263822 +1 2.34270131 +1 10.33822254 +1 0.3536 H( 732 ARG 46) 7.61250527 +1 -0.93268778 +1 9.78954103 +1 0.3607 H( 733 ARG 46) 8.95178465 +1 -0.73860645 +1 10.85546873 +1 0.3297 H( 734 ARG 46) 8.19799528 +1 2.66196660 +1 11.73641682 +1 0.3359 H( 735 ARG 46) 9.35031750 +1 1.42100482 +1 11.88089437 +1 0.3208 N( 736 MET* 47) 3.14834745 +1 -0.80688320 +1 7.34731157 +1 -0.5893 C( 737 MET* 47) 1.79811508 +1 -1.06393303 +1 7.85137519 +1 0.0037 C( 738 MET* 47) 0.85283283 +1 -1.61688433 +1 6.76388974 +1 0.5562 O( 739 MET* 47) -0.03409246 +1 -2.38246330 +1 7.08723683 +1 -0.5644 C( 740 MET 47) 1.18597217 +1 0.25399828 +1 8.35413434 +1 -0.2891 C( 741 MET 47) 2.13423863 +1 0.95586168 +1 9.31600366 +1 -0.3038 S( 742 MET 47) 1.31549654 +1 2.32363683 +1 10.21484107 +1 -0.1273 C( 743 MET 47) 0.74431330 +1 3.32511569 +1 8.80390359 +1 -0.4616 H( 744 MET* 47) 3.25517230 +1 0.05334014 +1 6.80751252 +1 0.3405 H( 745 MET* 47) 1.85239859 +1 -1.83078129 +1 8.67340206 +1 0.1884 H( 746 MET 47) 0.96053006 +1 0.91593814 +1 7.48219999 +1 0.1836 H( 747 MET 47) 0.20539080 +1 0.02721208 +1 8.82751519 +1 0.1874 H( 748 MET 47) 2.53025200 +1 0.25699563 +1 10.07014866 +1 0.1379 H( 749 MET 47) 2.99249484 +1 1.38946853 +1 8.75266690 +1 0.1738 H( 750 MET 47) 1.19827793 +1 3.01556302 +1 7.84403545 +1 0.2110 H( 751 MET 47) 1.04957635 +1 4.36636977 +1 8.93155265 +1 0.1570 H( 752 MET 47) -0.34141985 +1 3.23527643 +1 8.67490270 +1 0.1707 N( 753 LEU* 48) 1.03761455 +1 -1.17456723 +1 5.49585563 +1 -0.5636 C( 754 LEU* 48) 0.17713955 +1 -1.57285504 +1 4.38525997 +1 0.0088 C( 755 LEU* 48) 0.48717062 +1 -3.02650308 +1 3.97859482 +1 0.5157 O( 756 LEU* 48) -0.27263873 +1 -3.93435132 +1 4.22570399 +1 -0.4677 C( 757 LEU 48) 0.40525694 +1 -0.66227520 +1 3.17264333 +1 -0.3103 C( 758 LEU 48) 0.14744823 +1 0.81386426 +1 3.50446779 +1 -0.0610 C( 759 LEU 48) 0.94887686 +1 1.71099161 +1 2.55696944 +1 -0.4656 C( 760 LEU 48) -1.34494246 +1 1.10300626 +1 3.38051041 +1 -0.4643 H( 761 LEU* 48) 1.73831745 +1 -0.47079973 +1 5.28203765 +1 0.3442 H( 762 LEU* 48) -0.90114818 +1 -1.51770082 +1 4.71927539 +1 0.1961 H( 763 LEU 48) 1.42711424 +1 -0.79389501 +1 2.77427976 +1 0.1297 H( 764 LEU 48) -0.26659954 +1 -0.99300651 +1 2.34525482 +1 0.1923 H( 765 LEU 48) 0.46989069 +1 1.03735104 +1 4.55084482 +1 0.1379 H( 766 LEU 48) 1.60273620 +1 2.39551892 +1 3.09570461 +1 0.1203 H( 767 LEU 48) 0.27212008 +1 2.32840479 +1 1.95109699 +1 0.1664 H( 768 LEU 48) 1.57282838 +1 1.13712959 +1 1.86187160 +1 0.1398 H( 769 LEU 48) -1.75772461 +1 0.65915468 +1 2.46369347 +1 0.1745 H( 770 LEU 48) -1.54285932 +1 2.18149856 +1 3.33973484 +1 0.1477 H( 771 LEU 48) -1.90764001 +1 0.69214605 +1 4.22647930 +1 0.1504 N( 772 ILE* 49) 1.66126160 +1 -3.22597754 +1 3.27810894 +1 -0.6023 C( 773 ILE* 49) 2.05869258 +1 -4.57785260 +1 2.88339524 +1 -0.0018 C( 774 ILE* 49) 1.65646323 +1 -5.66985503 +1 3.89091807 +1 0.5671 O( 775 ILE* 49) 1.39634741 +1 -6.78753252 +1 3.50442658 +1 -0.5024 C( 776 ILE 49) 3.59144248 +1 -4.71080249 +1 2.65453185 +1 -0.1052 C( 777 ILE 49) 4.40991836 +1 -3.89934973 +1 3.67303269 +1 -0.2712 C( 778 ILE 49) 3.91584566 +1 -4.24100090 +1 1.24420651 +1 -0.4546 C( 779 ILE 49) 5.75674878 +1 -4.53387823 +1 4.00881346 +1 -0.4401 H( 780 ILE* 49) 2.39322438 +1 -2.53555615 +1 3.35084395 +1 0.3203 H( 781 ILE* 49) 1.50503610 +1 -4.80716160 +1 1.92114528 +1 0.2011 H( 782 ILE 49) 3.85614121 +1 -5.79453845 +1 2.74514756 +1 0.1643 H( 783 ILE 49) 4.58328508 +1 -2.87987665 +1 3.27847643 +1 0.1227 H( 784 ILE 49) 3.83396282 +1 -3.78213469 +1 4.61537198 +1 0.1569 H( 785 ILE 49) 3.42558621 +1 -4.87033993 +1 0.48410502 +1 0.1777 H( 786 ILE 49) 4.98615391 +1 -4.26348835 +1 1.03095313 +1 0.1232 H( 787 ILE 49) 3.56166806 +1 -3.20907662 +1 1.10252201 +1 0.1588 H( 788 ILE 49) 6.47575659 +1 -4.40596081 +1 3.19789332 +1 0.1215 H( 789 ILE 49) 5.64294214 +1 -5.60812939 +1 4.20451795 +1 0.1617 H( 790 ILE 49) 6.17942119 +1 -4.08826249 +1 4.91435147 +1 0.1120 N( 791 SER* 50) 1.74147039 +1 -5.33780274 +1 5.22730794 +1 -0.5887 C( 792 SER* 50) 1.31102342 +1 -6.29199669 +1 6.23779484 +1 -0.0383 C( 793 SER* 50) -0.22222935 +1 -6.27252605 +1 6.47403878 +1 0.5479 O( 794 SER* 50) -0.87405420 +1 -7.28589522 +1 6.41061772 +1 -0.4680 C( 795 SER 50) 2.02662375 +1 -5.96653877 +1 7.56749655 +1 -0.0277 O( 796 SER 50) 3.42393004 +1 -5.91043081 +1 7.37034291 +1 -0.5551 H( 797 SER* 50) 1.83375147 +1 -4.37961911 +1 5.51784099 +1 0.3021 H( 798 SER* 50) 1.58050566 +1 -7.33150564 +1 5.88753792 +1 0.2066 H( 799 SER 50) 1.67628974 +1 -5.01769293 +1 8.01279891 +1 0.1280 H( 800 SER 50) 1.89508265 +1 -6.78748427 +1 8.29411083 +1 0.1465 H( 801 SER 50) 3.67665390 +1 -5.02853845 +1 7.02635896 +1 0.3223 N( 802 HIS* 51) -0.73675409 +1 -5.06657465 +1 6.90897647 +1 -0.5960 C( 803 HIS* 51) -2.16096723 +1 -4.94071345 +1 7.22484589 +1 0.0187 C( 804 HIS* 51) -2.97601100 +1 -4.48640033 +1 5.99360222 +1 0.5410 O( 805 HIS* 51) -3.81829461 +1 -5.20123109 +1 5.50473164 +1 -0.4631 C( 806 HIS 51) -2.32423136 +1 -3.92680183 +1 8.37982699 +1 -0.2881 C( 807 HIS 51) -3.72727607 +1 -3.78526727 +1 8.82430817 +1 0.0414 N( 808 HIS 51) -4.11365660 +1 -2.73834041 +1 9.65810722 +1 -0.4783 C( 809 HIS 51) -4.84391642 +1 -4.57486180 +1 8.52917145 +1 -0.1393 C( 810 HIS 51) -5.44102969 +1 -2.88075843 +1 9.85970524 +1 0.0626 N( 811 HIS 51) -5.91707681 +1 -4.00415909 +1 9.19997663 +1 -0.2903 H( 812 HIS* 51) -0.27174343 +1 -4.20294426 +1 6.66459817 +1 0.3242 H( 813 HIS* 51) -2.55755656 +1 -5.95054599 +1 7.53413212 +1 0.1948 H( 814 HIS 51) -1.68298279 +1 -4.23160825 +1 9.23239398 +1 0.1522 H( 815 HIS 51) -1.93083537 +1 -2.92451891 +1 8.08681670 +1 0.1804 H( 816 HIS 51) -4.93858142 +1 -5.44551732 +1 7.90480246 +1 0.2108 H( 817 HIS 51) -6.06669868 +1 -2.22966932 +1 10.44070063 +1 0.1785 H( 818 HIS 51) -6.89357343 +1 -4.27654910 +1 9.10769437 +1 0.3642 N( 819 VAL* 52) -2.78727835 +1 -3.16827330 +1 5.60051580 +1 -0.6058 C( 820 VAL* 52) -3.50070095 +1 -2.61755647 +1 4.43965347 +1 -0.0196 C( 821 VAL* 52) -4.91097745 +1 -3.22239432 +1 4.34251320 +1 0.6118 O( 822 VAL* 52) -5.31848328 +1 -3.74595525 +1 3.32477292 +1 -0.5710 C( 823 VAL 52) -2.75073908 +1 -2.80431866 +1 3.09522668 +1 -0.0699 C( 824 VAL 52) -2.67008904 +1 -4.26858682 +1 2.67638836 +1 -0.4444 C( 825 VAL 52) -3.41003692 +1 -1.94844711 +1 2.01326853 +1 -0.4720 H( 826 VAL* 52) -1.89891179 +1 -2.73925616 +1 5.82275038 +1 0.3069 H( 827 VAL* 52) -3.61373815 +1 -1.51397119 +1 4.63970747 +1 0.1396 H( 828 VAL 52) -1.71935006 +1 -2.42077126 +1 3.22805129 +1 0.0945 H( 829 VAL 52) -1.98690272 +1 -4.41070315 +1 1.83721097 +1 0.1347 H( 830 VAL 52) -3.65228387 +1 -4.66522940 +1 2.37577924 +1 0.1867 H( 831 VAL 52) -2.32652997 +1 -4.91095722 +1 3.49859974 +1 0.1638 H( 832 VAL 52) -4.42628328 +1 -2.30643238 +1 1.78268466 +1 0.1887 H( 833 VAL 52) -2.84131497 +1 -1.99428949 +1 1.07917058 +1 0.1462 H( 834 VAL 52) -3.49427832 +1 -0.90027296 +1 2.31075679 +1 0.1307 N( 835 GLU* 53) -5.72662813 +1 -2.99116341 +1 5.42070195 +1 -0.5893 C( 836 GLU* 53) -7.10239096 +1 -3.52310659 +1 5.41988157 +1 0.0077 C( 837 GLU* 53) -7.81202979 +1 -2.91853768 +1 4.18291320 +1 0.5623 O( 838 GLU* 53) -8.29118870 +1 -1.81133247 +1 4.17039246 +1 -0.4851 C( 839 GLU 53) -7.84714830 +1 -3.09137422 +1 6.68774072 +1 -0.2847 C( 840 GLU 53) -8.68012000 +1 -4.22444891 +1 7.26209113 +1 -0.4269 C( 841 GLU 53) -9.65570742 +1 -3.67080385 +1 8.36426852 +1 0.7435 O( 842 GLU 53) -9.58032354 +1 -2.45972379 +1 8.60708020 +1 -0.7840 O( 843 GLU 53) -10.33040673 +1 -4.53381444 +1 8.93516045 +1 -0.7685 H( 844 GLU* 53) -5.34353701 +1 -2.70792469 +1 6.30844796 +1 0.3124 H( 845 GLU* 53) -7.06317714 +1 -4.64413715 +1 5.34614615 +1 0.1622 H( 846 GLU 53) -7.16031812 +1 -2.67722798 +1 7.44272422 +1 0.1152 H( 847 GLU 53) -8.53484124 +1 -2.22911964 +1 6.47333799 +1 0.2204 H( 848 GLU 53) -9.31361407 +1 -4.69430054 +1 6.48848173 +1 0.1783 H( 849 GLU 53) -8.08057031 +1 -5.02501782 +1 7.70886685 +1 0.1050 N( 850 THR* 54) -7.87525857 +1 -3.79614835 +1 3.11042193 +1 -0.5875 C( 851 THR* 54) -8.50860704 +1 -3.36304416 +1 1.86724565 +1 -0.0812 C( 852 THR* 54) -10.04324757 +1 -3.62873943 +1 1.91786929 +1 0.5864 O( 853 THR* 54) -10.74633624 +1 -3.02164334 +1 1.13723811 +1 -0.5570 C( 854 THR 54) -7.94412752 +1 -4.12351336 +1 0.63704001 +1 0.1606 O( 855 THR 54) -7.75046402 +1 -5.49612215 +1 0.91545163 +1 -0.5594 C( 856 THR 54) -6.62901111 +1 -3.51757167 +1 0.15374027 +1 -0.5157 H( 857 THR* 54) -7.12710426 +1 -4.47612482 +1 3.02028074 +1 0.3192 H( 858 THR* 54) -8.38536371 +1 -2.25578086 +1 1.71987161 +1 0.1737 H( 859 THR 54) -8.71717977 +1 -4.15701901 +1 -0.16993561 +1 0.1601 H( 860 THR 54) -6.94113951 +1 -5.63928196 +1 1.44382985 +1 0.3132 H( 861 THR 54) -6.22269566 +1 -4.08930523 +1 -0.68820307 +1 0.1545 H( 862 THR 54) -5.87378840 +1 -3.52210282 +1 0.95318260 +1 0.1640 H( 863 THR 54) -6.75723018 +1 -2.48278310 +1 -0.17386554 +1 0.1505 N( 864 TRP* 55) -10.43161822 +1 -4.67176627 +1 2.71069580 +1 -0.5224 C( 865 TRP* 55) -11.85422814 +1 -4.93599670 +1 2.94297118 +1 -0.0667 C( 866 TRP* 55) -12.65530137 +1 -3.62640492 +1 3.41159303 +1 0.7214 O( 867 TRP* 55) -11.99173131 +1 -2.76733596 +1 3.98085182 +1 -0.7004 C( 868 TRP 55) -11.99824864 +1 -6.00456487 +1 4.04541725 +1 -0.2714 C( 869 TRP 55) -12.30664052 +1 -7.33282565 +1 3.47947908 +1 -0.0255 C( 870 TRP 55) -11.44831121 +1 -8.18596603 +1 2.81183121 +1 -0.0683 C( 871 TRP 55) -13.59638149 +1 -7.97699234 +1 3.52063534 +1 -0.0840 N( 872 TRP 55) -12.13597303 +1 -9.35725476 +1 2.43803601 +1 -0.4100 C( 873 TRP 55) -13.45571872 +1 -9.24121781 +1 2.85900463 +1 0.1134 C( 874 TRP 55) -14.84141079 +1 -7.60959718 +1 4.03017260 +1 -0.0470 C( 875 TRP 55) -14.53053831 +1 -10.12802415 +1 2.72028742 +1 -0.2613 C( 876 TRP 55) -15.90260366 +1 -8.49155597 +1 3.89783822 +1 -0.2461 C( 877 TRP 55) -15.74660512 +1 -9.73348214 +1 3.25044602 +1 -0.1247 O( 878 TRP 55) -13.86340139 +1 -3.68814178 +1 3.16402515 +1 -0.7728 H( 879 TRP* 55) -9.80078553 +1 -4.94844273 +1 3.45372906 +1 0.3039 H( 880 TRP* 55) -12.30495393 +1 -5.26482582 +1 1.98121702 +1 0.1502 H( 881 TRP 55) -11.08615392 +1 -6.04877494 +1 4.68010264 +1 0.1549 H( 882 TRP 55) -12.80065282 +1 -5.67939394 +1 4.74735685 +1 0.1762 H( 883 TRP 55) -10.41372349 +1 -8.05370610 +1 2.56133049 +1 0.1735 H( 884 TRP 55) -11.75959289 +1 -10.11067967 +1 1.92457642 +1 0.2985 H( 885 TRP 55) -14.96471548 +1 -6.63167368 +1 4.50436934 +1 0.1823 H( 886 TRP 55) -14.41127247 +1 -11.07377263 +1 2.21447084 +1 0.1346 H( 887 TRP 55) -16.87830198 +1 -8.22466364 +1 4.28688788 +1 0.1321 H( 888 TRP 55) -16.60711279 +1 -10.38875853 +1 3.16204615 +1 0.1165 Zn( 889 Zn ) 4.13446476 +1 7.64367941 +1 5.70585218 +1 0.8532