SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Wed Apr 25 06:50:05 2012 No. of days left = 362 Empirical Formula: C280 H440 N81 O81 S6 Zn = 889 atoms CHARGE=-1 PM6 PDBOUT geo_ref="Zinc-bundle_(1EF4).mop"10 SETUP LBFGS OPT GNORM=5 PL MOZYME Zinc bundle 1EF4 HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -2859.79880 KCAL/MOL = -11965.39816 KJ/MOL FINAL STRESS = 65.38965 KCAL/MOL = 273.59028 KJ/MOL HEAT OF FORMATION = -2925.18844 KCAL/MOL = -12238.98844 KJ/MOL TOTAL DISTORTION = 62.85593 Angstroms AVERAGE DISTORTION = 0.07070 Angstroms per atom (all atoms) RMS DISTORTION = 0.08576 Angstroms per atom (all atoms) TOTAL ENERGY = -79511.02783 EV ELECTRONIC ENERGY = -4056065.92422 EV CORE-CORE REPULSION = 3976554.89639 EV GRADIENT NORM = 4.39814 DIPOLE = 380.45915 DEBYE NO. OF FILLED LEVELS = 1245 CHARGE ON SYSTEM = -1 MOLECULAR WEIGHT = 6494.790 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 888 H 621 35.00117 H 887 H 666 32.44011 H 167 H 800 19.97559 SCF CALCULATIONS = 39 COMPUTATION TIME = 39 MINUTES AND 38.420 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 CHARGE=-1 PM6 PDBOUT geo_ref="Zinc-bundle_(1EF4).mop"10 SETUP LBFGS OPT GNORM=5 PL MOZYME Zinc bundle 1EF4 N( 1 MET* 1) -8.07907595 +1 4.84105976 +1 1.56922853 +1 -0.2855 C( 2 MET* 1) -7.23252447 +1 4.54228525 +1 2.48778952 +1 -0.2048 C( 3 MET* 1) -7.39552904 +1 5.10822252 +1 3.89160670 +1 0.5094 O( 4 MET* 1) -8.09990452 +1 6.08930041 +1 4.06942131 +1 -0.5106 C( 5 MET 1) -5.41053217 +1 5.93198539 +1 1.78928087 +1 0.3091 C( 6 MET 1) -5.95746198 +1 7.23560304 +1 1.85754719 +1 -0.5258 S( 7 MET 1) -5.90863399 +1 8.00722904 +1 3.49197744 +1 0.1601 C( 8 MET 1) -4.16771036 +1 7.80776733 +1 3.87980737 +1 -0.5798 H( 9 MET* 1) -8.89882032 +1 5.40379392 +1 1.84335045 +1 0.2640 H( 10 MET* 1) -6.47064078 +1 3.75822189 +1 2.30531271 +1 0.2109 H( 11 MET 1) -4.82915127 +1 5.50142222 +1 2.62645079 +1 0.1885 H( 12 MET 1) -5.41358803 +1 5.35361614 +1 0.84969994 +1 0.1825 H( 13 MET 1) -5.40025861 +1 7.88162429 +1 1.09567430 +1 0.2960 H( 14 MET 1) -6.99938668 +1 7.37099352 +1 1.42751024 +1 0.2868 H( 15 MET 1) -3.53202302 +1 7.54690538 +1 3.01777542 +1 0.2020 H( 16 MET 1) -4.05027436 +1 7.02661239 +1 4.66153538 +1 0.2234 H( 17 MET 1) -3.77257702 +1 8.74058732 +1 4.30436637 +1 0.1983 N( 18 ILE* 2) -6.66527974 +1 4.47404294 +1 4.86489814 +1 -0.4393 C( 19 ILE* 2) -7.03356408 +1 4.68821501 +1 6.28452036 +1 -0.0663 C( 20 ILE* 2) -6.56419111 +1 6.11165754 +1 6.63116573 +1 0.5887 O( 21 ILE* 2) -5.49985910 +1 6.59301239 +1 6.25070473 +1 -0.6096 C( 22 ILE 2) -6.37422387 +1 3.60106940 +1 7.17088345 +1 -0.0621 C( 23 ILE 2) -7.11275443 +1 2.25583830 +1 7.02145369 +1 -0.2561 C( 24 ILE 2) -6.35211466 +1 4.04053898 +1 8.63544238 +1 -0.5077 C( 25 ILE 2) -7.05404279 +1 1.65602278 +1 5.62376041 +1 -0.4893 H( 26 ILE* 2) -6.06128676 +1 3.67272188 +1 4.67198060 +1 0.2960 H( 27 ILE* 2) -8.15685437 +1 4.60375700 +1 6.37268760 +1 0.1839 H( 28 ILE 2) -5.31663622 +1 3.46310701 +1 6.82993963 +1 0.1363 H( 29 ILE 2) -6.67666860 +1 1.52810271 +1 7.73981218 +1 0.1590 H( 30 ILE 2) -8.17345178 +1 2.35306572 +1 7.33422546 +1 0.1578 H( 31 ILE 2) -5.83388858 +1 4.99969345 +1 8.78369263 +1 0.1695 H( 32 ILE 2) -5.84577938 +1 3.28928584 +1 9.25094686 +1 0.1553 H( 33 ILE 2) -7.36690604 +1 4.15455148 +1 9.04364308 +1 0.1641 H( 34 ILE 2) -7.41261147 +1 0.59987257 +1 5.64346432 +1 0.2260 H( 35 ILE 2) -6.04496220 +1 1.62196617 +1 5.20928344 +1 0.1266 H( 36 ILE 2) -7.74046431 +1 2.13843954 +1 4.92064807 +1 0.1479 N( 37 PRO* 3) -7.46042910 +1 6.88042481 +1 7.35239495 +1 -0.3803 C( 38 PRO* 3) -7.11701090 +1 8.24382045 +1 7.81563169 +1 -0.0170 C( 39 PRO* 3) -6.16397324 +1 8.12916342 +1 9.01692984 +1 0.5661 O( 40 PRO* 3) -5.92470872 +1 7.04902898 +1 9.55257415 +1 -0.5919 C( 41 PRO 3) -8.46800427 +1 8.80270686 +1 8.30944194 +1 -0.2829 C( 42 PRO 3) -9.17727152 +1 7.56186742 +1 8.88292374 +1 -0.2747 C( 43 PRO 3) -8.74785092 +1 6.41141098 +1 7.95687947 +1 -0.0792 H( 44 PRO* 3) -6.64038110 +1 8.82057342 +1 6.98660953 +1 0.1722 H( 45 PRO 3) -8.36526532 +1 9.60909393 +1 9.04888368 +1 0.1494 H( 46 PRO 3) -9.03426520 +1 9.21556847 +1 7.45230432 +1 0.1663 H( 47 PRO 3) -8.84235768 +1 7.36609159 +1 9.92049008 +1 0.1511 H( 48 PRO 3) -10.27124326 +1 7.67921305 +1 8.91636903 +1 0.1613 H( 49 PRO 3) -8.60624792 +1 5.45617900 +1 8.51103228 +1 0.1497 H( 50 PRO 3) -9.48396238 +1 6.24316975 +1 7.13854071 +1 0.1558 N( 51 VAL* 4) -5.66961479 +1 9.32572549 +1 9.52219844 +1 -0.4856 C( 52 VAL* 4) -4.83163413 +1 9.38267535 +1 10.74069571 +1 -0.0827 C( 53 VAL* 4) -3.43619651 +1 8.78379326 +1 10.44783089 +1 0.5724 O( 54 VAL* 4) -2.43129081 +1 9.46375728 +1 10.40885508 +1 -0.5235 C( 55 VAL 4) -5.54359351 +1 8.68866581 +1 11.94495402 +1 0.0039 C( 56 VAL 4) -4.55695774 +1 8.03475552 +1 12.92337928 +1 -0.4988 C( 57 VAL 4) -6.42082168 +1 9.70971195 +1 12.66519993 +1 -0.5042 H( 58 VAL* 4) -5.77582124 +1 10.19856667 +1 9.01084978 +1 0.2846 H( 59 VAL* 4) -4.64997426 +1 10.46819219 +1 10.98140355 +1 0.1770 H( 60 VAL 4) -6.20557599 +1 7.87215402 +1 11.54551519 +1 0.1519 H( 61 VAL 4) -4.29735636 +1 7.02120943 +1 12.59507123 +1 0.1455 H( 62 VAL 4) -4.99869074 +1 7.95084748 +1 13.91972899 +1 0.1498 H( 63 VAL 4) -3.62915129 +1 8.61067890 +1 13.01555790 +1 0.1584 H( 64 VAL 4) -7.08823785 +1 10.23319692 +1 11.97117192 +1 0.1594 H( 65 VAL 4) -5.82173630 +1 10.46359912 +1 13.18819426 +1 0.1588 H( 66 VAL 4) -7.05697132 +1 9.21888873 +1 13.41162661 +1 0.1612 N( 67 ARG* 5) -3.43051257 +1 7.38882541 +1 10.38251805 +1 -0.5321 C( 68 ARG* 5) -2.21236741 +1 6.64061809 +1 10.07128594 +1 -0.0385 C( 69 ARG* 5) -1.60369128 +1 7.11319215 +1 8.73507173 +1 0.5640 O( 70 ARG* 5) -2.08126374 +1 7.92765128 +1 7.97362523 +1 -0.5102 C( 71 ARG 5) -2.56292852 +1 5.13937152 +1 10.00807681 +1 -0.3181 C( 72 ARG 5) -1.61552855 +1 4.29032815 +1 10.84473497 +1 -0.2901 C( 73 ARG 5) -1.74268379 +1 4.57312248 +1 12.33927054 +1 -0.0992 N( 74 ARG 5) -2.75614591 +1 3.65700844 +1 12.93501541 +1 -0.3803 C( 75 ARG 5) -3.29417100 +1 3.87660219 +1 14.17335447 +1 0.5076 N( 76 ARG 5) -2.90085656 +1 4.97592806 +1 14.92618758 +1 -0.4851 N( 77 ARG 5) -4.20401588 +1 2.98368643 +1 14.69218264 +1 -0.4742 H( 78 ARG* 5) -4.32286359 +1 6.88899206 +1 10.16524776 +1 0.3257 H( 79 ARG* 5) -1.46125744 +1 6.86845127 +1 10.88026632 +1 0.1559 H( 80 ARG 5) -3.61757803 +1 4.96770001 +1 10.31929306 +1 0.1692 H( 81 ARG 5) -2.55214842 +1 4.78619227 +1 8.94839110 +1 0.1856 H( 82 ARG 5) -1.76788952 +1 3.21136021 +1 10.60976659 +1 0.1771 H( 83 ARG 5) -0.56014820 +1 4.48498084 +1 10.54942227 +1 0.1726 H( 84 ARG 5) -0.76212997 +1 4.41594278 +1 12.85020923 +1 0.1602 H( 85 ARG 5) -2.04679839 +1 5.63869618 +1 12.49724495 +1 0.1544 H( 86 ARG 5) -3.00718247 +1 2.82098465 +1 12.38910974 +1 0.3189 H( 87 ARG 5) -2.45293227 +1 5.76744876 +1 14.46945956 +1 0.2973 H( 88 ARG 5) -3.35635126 +1 5.18681830 +1 15.80591050 +1 0.2964 H( 89 ARG 5) -4.40500939 +1 2.09843068 +1 14.23016070 +1 0.3154 H( 90 ARG 5) -4.59952158 +1 3.10455528 +1 15.61744195 +1 0.3051 N( 91 CYS* 6) -0.42296285 +1 6.43356392 +1 8.44305932 +1 -0.5456 C( 92 CYS* 6) 0.41515053 +1 6.84449076 +1 7.29877886 +1 -0.0081 C( 93 CYS* 6) 0.15264308 +1 5.78520302 +1 6.20997331 +1 0.5840 O( 94 CYS* 6) 0.70916381 +1 4.69762262 +1 6.17836695 +1 -0.5911 C( 95 CYS 6) 1.88371350 +1 6.82816016 +1 7.70121007 +1 -0.2706 S( 96 CYS 6) 2.63617432 +1 8.38792277 +1 7.14556055 +1 -0.4999 H( 97 CYS* 6) 0.00079587 +1 5.76640574 +1 9.08986369 +1 0.2755 H( 98 CYS* 6) 0.08319700 +1 7.86888282 +1 6.94827050 +1 0.2054 H( 99 CYS 6) 2.01521718 +1 6.78443443 +1 8.79592429 +1 0.1515 H( 100 CYS 6) 2.39651444 +1 5.93940397 +1 7.28039574 +1 0.1725 N( 101 LEU* 7) -0.76989918 +1 6.16746925 +1 5.23684722 +1 -0.4999 C( 102 LEU* 7) -1.08747879 +1 5.25846374 +1 4.11824365 +1 -0.0247 C( 103 LEU* 7) -1.08590529 +1 6.13383506 +1 2.84675623 +1 0.5524 O( 104 LEU* 7) -2.06829727 +1 6.19314684 +1 2.11268425 +1 -0.6157 C( 105 LEU 7) -2.46145692 +1 4.58833471 +1 4.23614746 +1 -0.3504 C( 106 LEU 7) -2.64758152 +1 3.67552589 +1 5.46726609 +1 0.0499 C( 107 LEU 7) -1.39728179 +1 2.88146220 +1 5.84868924 +1 -0.5158 C( 108 LEU 7) -3.13653833 +1 4.49473615 +1 6.66269104 +1 -0.5392 H( 109 LEU* 7) -1.45700073 +1 6.89612105 +1 5.44039822 +1 0.2920 H( 110 LEU* 7) -0.27877958 +1 4.46444920 +1 4.04367239 +1 0.1881 H( 111 LEU 7) -3.24996439 +1 5.37190807 +1 4.24716654 +1 0.1482 H( 112 LEU 7) -2.63044060 +1 3.99981739 +1 3.30800600 +1 0.1527 H( 113 LEU 7) -3.45234530 +1 2.94351127 +1 5.19172235 +1 0.1095 H( 114 LEU 7) -1.62238718 +1 1.82013689 +1 5.99854126 +1 0.1614 H( 115 LEU 7) -0.92864859 +1 3.25214228 +1 6.76714884 +1 0.1596 H( 116 LEU 7) -0.60340062 +1 2.94225220 +1 5.08753152 +1 0.1707 H( 117 LEU 7) -3.43425902 +1 3.83165578 +1 7.48460156 +1 0.1516 H( 118 LEU 7) -4.00629848 +1 5.12466148 +1 6.41031989 +1 0.1883 H( 119 LEU 7) -2.36524201 +1 5.17500259 +1 7.03575909 +1 0.1528 N( 120 SER* 8) 0.05505245 +1 6.88515986 +1 2.65282074 +1 -0.4852 C( 121 SER* 8) 0.16280651 +1 7.83046576 +1 1.52613917 +1 -0.1243 C( 122 SER* 8) 1.45602380 +1 8.64710898 +1 1.65255373 +1 0.5765 O( 123 SER* 8) 2.23992925 +1 8.75689110 +1 0.72173670 +1 -0.5636 C( 124 SER 8) -1.06558367 +1 8.77647876 +1 1.43070663 +1 0.0366 O( 125 SER 8) -2.04674833 +1 8.27053459 +1 0.52548161 +1 -0.6027 H( 126 SER* 8) 0.90488677 +1 6.73833591 +1 3.24086653 +1 0.3359 H( 127 SER* 8) 0.23618686 +1 7.25328705 +1 0.54664144 +1 0.2146 H( 128 SER 8) -1.61168020 +1 8.86080503 +1 2.38732758 +1 0.1457 H( 129 SER 8) -0.76385531 +1 9.77548855 +1 1.06603169 +1 0.1119 H( 130 SER 8) -1.57414196 +1 7.88436204 +1 -0.28759823 +1 0.3502 N( 131 CYS* 9) 1.58020348 +1 9.40794378 +1 2.82106172 +1 -0.5106 C( 132 CYS* 9) 2.81819169 +1 10.20179919 +1 3.05343914 +1 -0.0129 C( 133 CYS* 9) 2.91000681 +1 11.35807138 +1 2.03693120 +1 0.5800 O( 134 CYS* 9) 3.94453286 +1 11.95637670 +1 1.77910849 +1 -0.5761 C( 135 CYS 9) 4.08802732 +1 9.35333277 +1 2.94271130 +1 -0.2339 S( 136 CYS 9) 5.03154106 +1 9.45514141 +1 4.49649503 +1 -0.6163 H( 137 CYS* 9) 1.10249842 +1 9.10286350 +1 3.67795807 +1 0.3041 H( 138 CYS* 9) 2.71613133 +1 10.66965894 +1 4.08121166 +1 0.2057 H( 139 CYS 9) 3.86210455 +1 8.28846628 +1 2.69901143 +1 0.2049 H( 140 CYS 9) 4.74001749 +1 9.69901287 +1 2.12322753 +1 0.1519 N( 141 GLY* 10) 1.72695597 +1 11.73753835 +1 1.39216204 +1 -0.4955 C( 142 GLY* 10) 1.75590334 +1 12.77194964 +1 0.35320891 +1 -0.2264 C( 143 GLY* 10) 1.09752776 +1 12.34556566 +1 -0.95167654 +1 0.5610 O( 144 GLY* 10) 0.64949312 +1 13.19580814 +1 -1.72877357 +1 -0.6457 H( 145 GLY* 10) 0.82921819 +1 11.30278705 +1 1.58381799 +1 0.2865 H( 146 GLY* 10) 1.25603107 +1 13.69956578 +1 0.72380715 +1 0.1869 H( 147 GLY* 10) 2.82275272 +1 13.05390296 +1 0.13771963 +1 0.1969 N( 148 LYS* 11) 1.09811819 +1 11.00840369 +1 -1.28061037 +1 -0.4679 C( 149 LYS* 11) 0.46484457 +1 10.55700330 +1 -2.54077484 +1 -0.0294 C( 150 LYS* 11) -0.61372778 +1 9.52890823 +1 -2.16770318 +1 0.5530 O( 151 LYS* 11) -0.40119690 +1 8.64991928 +1 -1.33445879 +1 -0.5995 C( 152 LYS 11) 1.48494507 +1 9.90058066 +1 -3.48032621 +1 -0.3129 C( 153 LYS 11) 1.89116240 +1 10.83469706 +1 -4.61661692 +1 -0.2321 C( 154 LYS 11) 2.53617978 +1 12.14044016 +1 -4.11273867 +1 -0.2951 C( 155 LYS 11) 1.77290483 +1 13.36274678 +1 -4.62197583 +1 -0.2379 N( 156 LYS 11) 2.72918807 +1 14.53706272 +1 -4.82289751 +1 -0.0628 H( 157 LYS* 11) 1.49064088 +1 10.26390549 +1 -0.67558172 +1 0.3286 H( 158 LYS* 11) -0.00841373 +1 11.45803133 +1 -3.03219180 +1 0.1716 H( 159 LYS 11) 2.37038671 +1 9.53196658 +1 -2.91684799 +1 0.1852 H( 160 LYS 11) 1.08536280 +1 8.94325951 +1 -3.90744631 +1 0.2130 H( 161 LYS 11) 2.59962716 +1 10.29353477 +1 -5.28202296 +1 0.1688 H( 162 LYS 11) 1.00985113 +1 11.03990334 +1 -5.25835330 +1 0.1423 H( 163 LYS 11) 2.54574278 +1 12.15284652 +1 -2.99979271 +1 0.1760 H( 164 LYS 11) 3.60130204 +1 12.14920503 +1 -4.40342190 +1 0.1357 H( 165 LYS 11) 1.25734970 +1 13.15016515 +1 -5.58984897 +1 0.1920 H( 166 LYS 11) 0.97655630 +1 13.65304140 +1 -3.87472625 +1 0.2285 H( 167 LYS 11) 2.25594600 +1 15.33177844 +1 -5.28273655 +1 0.2554 H( 168 LYS 11) 3.53003237 +1 14.25192433 +1 -5.41387570 +1 0.2518 H( 169 LYS 11) 3.09924933 +1 14.86120825 +1 -3.91418902 +1 0.2523 N( 170 PRO* 12) -1.83735173 +1 9.67514625 +1 -2.77622610 +1 -0.3695 C( 171 PRO* 12) -2.95991200 +1 8.72873673 +1 -2.54681206 +1 -0.0508 C( 172 PRO* 12) -2.51488907 +1 7.28689770 +1 -2.85730167 +1 0.5404 O( 173 PRO* 12) -1.95666575 +1 6.93883483 +1 -3.87032298 +1 -0.4467 C( 174 PRO 12) -4.05695718 +1 9.14297410 +1 -3.54902801 +1 -0.2770 C( 175 PRO 12) -3.71747961 +1 10.59252615 +1 -3.92784001 +1 -0.2693 C( 176 PRO 12) -2.18574925 +1 10.67529512 +1 -3.82962750 +1 -0.0840 H( 177 PRO* 12) -3.29906429 +1 8.84806749 +1 -1.48301063 +1 0.1636 H( 178 PRO 12) -4.02411876 +1 8.49572553 +1 -4.45310434 +1 0.1741 H( 179 PRO 12) -5.06516142 +1 9.04036521 +1 -3.12079689 +1 0.1533 H( 180 PRO 12) -4.07973572 +1 10.84603005 +1 -4.93782447 +1 0.1603 H( 181 PRO 12) -4.19496882 +1 11.29850528 +1 -3.22301431 +1 0.1503 H( 182 PRO 12) -1.70112077 +1 10.39424954 +1 -4.79188112 +1 0.1504 H( 183 PRO 12) -1.83561189 +1 11.68314177 +1 -3.52550744 +1 0.1315 N( 184 VAL* 13) -2.98696161 +1 6.38141921 +1 -1.89089438 +1 -0.5317 C( 185 VAL* 13) -2.63584553 +1 4.95321945 +1 -2.03955925 +1 -0.0991 C( 186 VAL* 13) -3.89121667 +1 4.15056863 +1 -2.39790686 +1 0.5621 O( 187 VAL* 13) -3.78890460 +1 3.02538543 +1 -2.84522179 +1 -0.5308 C( 188 VAL 13) -1.99697800 +1 4.37097520 +1 -0.75521661 +1 0.0017 C( 189 VAL 13) -0.81086620 +1 5.23781281 +1 -0.34635123 +1 -0.5060 C( 190 VAL 13) -3.02092530 +1 4.27184498 +1 0.37704651 +1 -0.5062 H( 191 VAL* 13) -3.11123380 +1 6.68839091 +1 -0.92173669 +1 0.2761 H( 192 VAL* 13) -1.90633052 +1 4.82012028 +1 -2.90411455 +1 0.2182 H( 193 VAL 13) -1.63097765 +1 3.33572829 +1 -1.00956418 +1 0.1566 H( 194 VAL 13) -1.11911350 +1 6.26581731 +1 -0.09134305 +1 0.1559 H( 195 VAL 13) -0.05697469 +1 5.30080740 +1 -1.14363229 +1 0.1779 H( 196 VAL 13) -0.32172220 +1 4.82816099 +1 0.54898648 +1 0.1570 H( 197 VAL 13) -3.37931653 +1 5.26317096 +1 0.66411036 +1 0.1291 H( 198 VAL 13) -2.55854278 +1 3.83124977 +1 1.27274312 +1 0.1667 H( 199 VAL 13) -3.86531658 +1 3.62354738 +1 0.10125636 +1 0.1719 N( 200 SER* 14) -5.12969383 +1 4.75138754 +1 -2.18440864 +1 -0.5122 C( 201 SER* 14) -6.40174409 +1 4.06365978 +1 -2.47194314 +1 -0.1086 C( 202 SER* 14) -6.50803680 +1 3.64447366 +1 -3.95593539 +1 0.5455 O( 203 SER* 14) -6.76738240 +1 2.50180857 +1 -4.27797633 +1 -0.5057 C( 204 SER 14) -7.57990441 +1 5.00817452 +1 -2.14976313 +1 -0.0191 O( 205 SER 14) -7.21847247 +1 5.85317789 +1 -1.04345795 +1 -0.5952 H( 206 SER* 14) -5.21263433 +1 5.71678353 +1 -1.86966055 +1 0.2879 H( 207 SER* 14) -6.44932636 +1 3.11391031 +1 -1.86129132 +1 0.1987 H( 208 SER 14) -7.80108843 +1 5.72199098 +1 -2.96554610 +1 0.1602 H( 209 SER 14) -8.49218983 +1 4.42901815 +1 -1.91139351 +1 0.1602 H( 210 SER 14) -7.48173608 +1 5.37976038 +1 -0.21566375 +1 0.3284 N( 211 ALA* 15) -6.35211201 +1 4.67739464 +1 -4.87404752 +1 -0.5109 C( 212 ALA* 15) -6.36750476 +1 4.39684860 +1 -6.33450117 +1 0.0047 C( 213 ALA* 15) -5.36587870 +1 3.27886752 +1 -6.72382159 +1 0.5466 O( 214 ALA* 15) -5.63004847 +1 2.46549424 +1 -7.58574878 +1 -0.5076 C( 215 ALA 15) -6.05293494 +1 5.66764352 +1 -7.10630216 +1 -0.5119 H( 216 ALA* 15) -5.99190200 +1 5.58236201 +1 -4.58811811 +1 0.2718 H( 217 ALA* 15) -7.39224366 +1 4.00428806 +1 -6.59630744 +1 0.1829 H( 218 ALA 15) -6.10959895 +1 5.47100745 +1 -8.19238396 +1 0.2011 H( 219 ALA 15) -5.03704143 +1 6.04029115 +1 -6.92002646 +1 0.1694 H( 220 ALA 15) -6.76981719 +1 6.46731669 +1 -6.89007162 +1 0.1630 N( 221 TYR* 16) -4.18434893 +1 3.25490868 +1 -6.00008991 +1 -0.5013 C( 222 TYR* 16) -3.13824587 +1 2.24730076 +1 -6.26574027 +1 -0.0099 C( 223 TYR* 16) -3.38361590 +1 0.93550952 +1 -5.49681602 +1 0.5366 O( 224 TYR* 16) -2.89787265 +1 -0.12216182 +1 -5.87953007 +1 -0.5805 C( 225 TYR 16) -1.77899995 +1 2.81883157 +1 -5.84862237 +1 -0.3054 C( 226 TYR 16) -1.14104771 +1 3.58235376 +1 -6.96965541 +1 -0.0875 C( 227 TYR 16) -0.56208562 +1 2.86223672 +1 -8.03603472 +1 -0.0655 C( 228 TYR 16) -1.05025792 +1 4.97514232 +1 -6.92470833 +1 -0.0585 C( 229 TYR 16) 0.12560849 +1 3.52828703 +1 -9.03645666 +1 -0.2590 C( 230 TYR 16) -0.38465470 +1 5.67166370 +1 -7.93919068 +1 -0.3186 C( 231 TYR 16) 0.21344039 +1 4.93093493 +1 -8.96549685 +1 0.3448 O( 232 TYR 16) 0.89453442 +1 5.64781961 +1 -9.92530630 +1 -0.5106 H( 233 TYR* 16) -3.96218841 +1 3.94294891 +1 -5.28821219 +1 0.2708 H( 234 TYR* 16) -3.14604351 +1 1.98473834 +1 -7.36921118 +1 0.2110 H( 235 TYR 16) -1.86707273 +1 3.43786203 +1 -4.93297546 +1 0.1412 H( 236 TYR 16) -1.09573444 +1 1.97844178 +1 -5.55218820 +1 0.1866 H( 237 TYR 16) -0.62026486 +1 1.77016921 +1 -8.06743531 +1 0.1643 H( 238 TYR 16) -1.45492923 +1 5.52304334 +1 -6.07689413 +1 0.1266 H( 239 TYR 16) 0.63742840 +1 2.96544429 +1 -9.82601617 +1 0.2121 H( 240 TYR 16) -0.28521937 +1 6.74615793 +1 -7.91065824 +1 0.1504 H( 241 TYR 16) 1.48544318 +1 5.03692848 +1 -10.45521421 +1 0.3509 N( 242 PHE* 17) -4.16598839 +1 0.98512394 +1 -4.35720084 +1 -0.5044 C( 243 PHE* 17) -4.50696238 +1 -0.22431314 +1 -3.57856551 +1 -0.0084 C( 244 PHE* 17) -5.08938585 +1 -1.32725162 +1 -4.48837362 +1 0.5574 O( 245 PHE* 17) -4.91514311 +1 -2.49972594 +1 -4.19570112 +1 -0.5728 C( 246 PHE 17) -5.53245643 +1 0.11120658 +1 -2.48644826 +1 -0.3562 C( 247 PHE 17) -4.92930280 +1 0.54643050 +1 -1.18538490 +1 0.1126 C( 248 PHE 17) -3.58024062 +1 0.91803179 +1 -1.07730074 +1 -0.2026 C( 249 PHE 17) -5.74268232 +1 0.56916247 +1 -0.03956421 +1 -0.2155 C( 250 PHE 17) -3.04798846 +1 1.28362932 +1 0.15748727 +1 -0.1231 C( 251 PHE 17) -5.21294778 +1 0.96010081 +1 1.18979660 +1 -0.1143 C( 252 PHE 17) -3.87091215 +1 1.33561506 +1 1.28716189 +1 -0.2458 H( 253 PHE* 17) -4.59432499 +1 1.85557041 +1 -4.02992909 +1 0.3055 H( 254 PHE* 17) -3.56351289 +1 -0.65419264 +1 -3.13119500 +1 0.1750 H( 255 PHE 17) -6.24962590 +1 0.88623955 +1 -2.85563493 +1 0.1901 H( 256 PHE 17) -6.17579327 +1 -0.78783274 +1 -2.31005836 +1 0.1998 H( 257 PHE 17) -2.93876785 +1 0.93054785 +1 -1.96324937 +1 0.1800 H( 258 PHE 17) -6.78321628 +1 0.24251844 +1 -0.09633773 +1 0.1782 H( 259 PHE 17) -1.98933093 +1 1.52871680 +1 0.23104048 +1 0.1328 H( 260 PHE 17) -5.83683029 +1 0.92163369 +1 2.08209808 +1 0.1496 H( 261 PHE 17) -3.46097124 +1 1.62649543 +1 2.24741381 +1 0.1339 N( 262 ASN* 18) -5.82241141 +1 -0.90327681 +1 -5.58017371 +1 -0.4826 C( 263 ASN* 18) -6.28439140 +1 -1.85886154 +1 -6.61274227 +1 -0.0017 C( 264 ASN* 18) -5.11828747 +1 -2.69854765 +1 -7.19283775 +1 0.5437 O( 265 ASN* 18) -5.27978178 +1 -3.90141216 +1 -7.35252857 +1 -0.5982 C( 266 ASN 18) -6.97149353 +1 -1.10634023 +1 -7.74988721 +1 -0.4714 C( 267 ASN 18) -8.43674805 +1 -0.88909108 +1 -7.43069661 +1 0.6271 O( 268 ASN 18) -9.31495961 +1 -1.68093170 +1 -7.70164856 +1 -0.5031 N( 269 ASN 18) -8.75294574 +1 0.33096982 +1 -6.82093861 +1 -0.6137 H( 270 ASN* 18) -5.87036288 +1 0.08738233 +1 -5.82619577 +1 0.2875 H( 271 ASN* 18) -6.98897488 +1 -2.59299079 +1 -6.11473270 +1 0.2026 H( 272 ASN 18) -6.44494906 +1 -0.16263609 +1 -8.01456592 +1 0.1986 H( 273 ASN 18) -6.91313587 +1 -1.71788823 +1 -8.68667044 +1 0.2244 H( 274 ASN 18) -8.05428863 +1 0.95532829 +1 -6.46426409 +1 0.2619 H( 275 ASN 18) -9.69494588 +1 0.47917675 +1 -6.49351963 +1 0.2721 N( 276 GLU* 19) -3.94790370 +1 -2.04182970 +1 -7.46415902 +1 -0.4512 C( 277 GLU* 19) -2.75643463 +1 -2.73415164 +1 -8.01092457 +1 -0.0397 C( 278 GLU* 19) -2.29204933 +1 -3.81885223 +1 -7.03171167 +1 0.5819 O( 279 GLU* 19) -2.03752191 +1 -4.96393327 +1 -7.37367600 +1 -0.5995 C( 280 GLU 19) -1.60931738 +1 -1.73030517 +1 -8.23628640 +1 -0.2252 C( 281 GLU 19) -0.77338229 +1 -2.13574599 +1 -9.44049345 +1 -0.4960 C( 282 GLU 19) -1.55301770 +1 -1.85957347 +1 -10.77218231 +1 0.7483 O( 283 GLU 19) -2.76199535 +1 -2.20557134 +1 -10.76946215 +1 -0.8189 O( 284 GLU 19) -0.91109761 +1 -1.35661326 +1 -11.69568299 +1 -0.6892 H( 285 GLU* 19) -3.86116644 +1 -1.02473637 +1 -7.38006226 +1 0.2977 H( 286 GLU* 19) -3.03818339 +1 -3.20596205 +1 -9.01824010 +1 0.2511 H( 287 GLU 19) -2.03431673 +1 -0.71969951 +1 -8.42076595 +1 0.1502 H( 288 GLU 19) -0.98044355 +1 -1.62657066 +1 -7.33296759 +1 0.1258 H( 289 GLU 19) 0.17528416 +1 -1.57066653 +1 -9.46821927 +1 0.1768 H( 290 GLU 19) -0.50832037 +1 -3.20306666 +1 -9.42337731 +1 0.1386 N( 291 TYR* 20) -2.11327611 +1 -3.40480509 +1 -5.70839820 +1 -0.5297 C( 292 TYR* 20) -1.72811294 +1 -4.35357612 +1 -4.63999901 +1 -0.0188 C( 293 TYR* 20) -2.70746076 +1 -5.54045105 +1 -4.60504476 +1 0.5620 O( 294 TYR* 20) -2.30965770 +1 -6.69163057 +1 -4.55161160 +1 -0.5769 C( 295 TYR 20) -1.71107236 +1 -3.62940160 +1 -3.28004028 +1 -0.3128 C( 296 TYR 20) -1.52234142 +1 -4.56337400 +1 -2.11639127 +1 -0.0736 C( 297 TYR 20) -2.63687315 +1 -5.23087682 +1 -1.55683632 +1 -0.0598 C( 298 TYR 20) -0.25606958 +1 -4.76714644 +1 -1.56608155 +1 -0.0695 C( 299 TYR 20) -2.48934261 +1 -6.08137771 +1 -0.47307463 +1 -0.2620 C( 300 TYR 20) -0.08474436 +1 -5.59455937 +1 -0.44779927 +1 -0.4040 C( 301 TYR 20) -1.20145736 +1 -6.25185859 +1 0.07953048 +1 0.3560 O( 302 TYR 20) -1.12635762 +1 -7.08647454 +1 1.15835733 +1 -0.4586 H( 303 TYR* 20) -2.40448051 +1 -2.46718637 +1 -5.42132759 +1 0.2948 H( 304 TYR* 20) -0.71314312 +1 -4.78900033 +1 -4.87869788 +1 0.1854 H( 305 TYR 20) -0.90372736 +1 -2.86010776 +1 -3.29358739 +1 0.1509 H( 306 TYR 20) -2.66823299 +1 -3.07231217 +1 -3.15259651 +1 0.1675 H( 307 TYR 20) -3.62926725 +1 -5.08120305 +1 -1.99005795 +1 0.1635 H( 308 TYR 20) 0.61600972 +1 -4.29011777 +1 -2.01068023 +1 0.1377 H( 309 TYR 20) -3.33267384 +1 -6.62525754 +1 -0.04672917 +1 0.1927 H( 310 TYR 20) 0.89867391 +1 -5.76151439 +1 -0.02791033 +1 0.1545 H( 311 TYR 20) -0.24604642 +1 -7.04886125 +1 1.62342450 +1 0.3364 N( 312 GLN* 21) -4.05011699 +1 -5.22503069 +1 -4.57574338 +1 -0.4959 C( 313 GLN* 21) -5.07758336 +1 -6.28446084 +1 -4.52531710 +1 -0.0314 C( 314 GLN* 21) -4.93832051 +1 -7.27679360 +1 -5.69950190 +1 0.5580 O( 315 GLN* 21) -4.88111793 +1 -8.47893963 +1 -5.51005632 +1 -0.5532 C( 316 GLN 21) -6.45984752 +1 -5.61994371 +1 -4.55842773 +1 -0.2662 C( 317 GLN 21) -7.57267370 +1 -6.66655586 +1 -4.55089698 +1 -0.4164 C( 318 GLN 21) -8.83267151 +1 -6.06167696 +1 -3.96607199 +1 0.6153 O( 319 GLN 21) -9.57661563 +1 -5.31791559 +1 -4.58407543 +1 -0.5564 N( 320 GLN 21) -9.11102393 +1 -6.40041982 +1 -2.64757635 +1 -0.5945 H( 321 GLN* 21) -4.37618755 +1 -4.26898931 +1 -4.76711324 +1 0.3118 H( 322 GLN* 21) -4.92415664 +1 -6.88936800 +1 -3.58607763 +1 0.1789 H( 323 GLN 21) -6.55057366 +1 -4.92469792 +1 -3.69915768 +1 0.1565 H( 324 GLN 21) -6.55801832 +1 -4.98175814 +1 -5.46919600 +1 0.1742 H( 325 GLN 21) -7.79282106 +1 -6.99720542 +1 -5.59158017 +1 0.1939 H( 326 GLN 21) -7.25893450 +1 -7.58992521 +1 -4.02223420 +1 0.1812 H( 327 GLN 21) -8.49261997 +1 -6.94742891 +1 -2.07456076 +1 0.2735 H( 328 GLN 21) -9.92791404 +1 -6.02500094 +1 -2.18694394 +1 0.2841 N( 329 ARG* 22) -4.96359005 +1 -6.71557350 +1 -6.96279917 +1 -0.5066 C( 330 ARG* 22) -4.84902926 +1 -7.54765707 +1 -8.17637821 +1 -0.0256 C( 331 ARG* 22) -3.58772372 +1 -8.44370610 +1 -8.13512650 +1 0.5416 O( 332 ARG* 22) -3.64771521 +1 -9.62743823 +1 -8.40193825 +1 -0.5163 C( 333 ARG 22) -4.80966734 +1 -6.61974000 +1 -9.40068205 +1 -0.2912 C( 334 ARG 22) -4.57371326 +1 -7.41109397 +1 -10.68692330 +1 -0.3165 C( 335 ARG 22) -4.92998184 +1 -6.53685163 +1 -11.88992498 +1 -0.1222 N( 336 ARG 22) -4.88934426 +1 -7.30378778 +1 -13.16543916 +1 -0.3796 C( 337 ARG 22) -3.69038031 +1 -7.62659429 +1 -13.77386217 +1 0.5104 N( 338 ARG 22) -2.49617114 +1 -7.12785969 +1 -13.32812182 +1 -0.4398 N( 339 ARG 22) -3.72812724 +1 -8.33205589 +1 -14.97681968 +1 -0.4759 H( 340 ARG* 22) -4.89585913 +1 -5.69624065 +1 -7.09571888 +1 0.3176 H( 341 ARG* 22) -5.73068819 +1 -8.24909596 +1 -8.22120233 +1 0.1787 H( 342 ARG 22) -5.76202961 +1 -6.05021369 +1 -9.44647136 +1 0.1621 H( 343 ARG 22) -4.01467875 +1 -5.84800839 +1 -9.27223150 +1 0.1740 H( 344 ARG 22) -3.52086409 +1 -7.76511017 +1 -10.72610128 +1 0.1654 H( 345 ARG 22) -5.17014250 +1 -8.35186144 +1 -10.67634883 +1 0.1814 H( 346 ARG 22) -5.97070322 +1 -6.13728145 +1 -11.79771383 +1 0.1740 H( 347 ARG 22) -4.27555001 +1 -5.63266987 +1 -11.95299056 +1 0.1739 H( 348 ARG 22) -5.69127445 +1 -7.92740000 +1 -13.31669027 +1 0.2957 H( 349 ARG 22) -2.44192678 +1 -6.53507426 +1 -12.49858656 +1 0.3163 H( 350 ARG 22) -1.64883681 +1 -7.20130005 +1 -13.87958875 +1 0.3018 H( 351 ARG 22) -4.56411881 +1 -8.86551894 +1 -15.20448554 +1 0.2889 H( 352 ARG 22) -2.87124038 +1 -8.76176322 +1 -15.32196134 +1 0.2965 N( 353 ARG* 23) -2.40170840 +1 -7.77181225 +1 -7.87144092 +1 -0.5163 C( 354 ARG* 23) -1.11390121 +1 -8.49042307 +1 -7.79179627 +1 -0.0278 C( 355 ARG* 23) -1.14576265 +1 -9.57474041 +1 -6.69422930 +1 0.5430 O( 356 ARG* 23) -1.04446917 +1 -10.75766550 +1 -6.98395204 +1 -0.5736 C( 357 ARG 23) 0.01911879 +1 -7.49528318 +1 -7.50088573 +1 -0.2931 C( 358 ARG 23) 0.79124417 +1 -7.11462685 +1 -8.75370686 +1 -0.3541 C( 359 ARG 23) 0.02281447 +1 -6.12236768 +1 -9.61802559 +1 -0.1208 N( 360 ARG 23) 0.39907457 +1 -6.25531818 +1 -11.05604887 +1 -0.3896 C( 361 ARG 23) 1.62645928 +1 -5.74169731 +1 -11.49475010 +1 0.5426 N( 362 ARG 23) 2.42155047 +1 -4.95671294 +1 -10.71883646 +1 -0.4153 N( 363 ARG 23) 1.90318641 +1 -5.89195902 +1 -12.85808411 +1 -0.4787 H( 364 ARG* 23) -2.41493736 +1 -6.83250559 +1 -7.44575621 +1 0.3093 H( 365 ARG* 23) -0.95348718 +1 -9.04376928 +1 -8.76436821 +1 0.1924 H( 366 ARG 23) -0.38460332 +1 -6.58498332 +1 -6.99917569 +1 0.1604 H( 367 ARG 23) 0.73335924 +1 -7.95266835 +1 -6.77449539 +1 0.1688 H( 368 ARG 23) 1.80181869 +1 -6.74060134 +1 -8.48715728 +1 0.1588 H( 369 ARG 23) 1.06155260 +1 -8.03995142 +1 -9.34714998 +1 0.2374 H( 370 ARG 23) -1.07979798 +1 -6.30545347 +1 -9.56482217 +1 0.1777 H( 371 ARG 23) 0.14640659 +1 -5.07117613 +1 -9.26951694 +1 0.1486 H( 372 ARG 23) 0.17333251 +1 -7.19453085 +1 -11.42861414 +1 0.2925 H( 373 ARG 23) 2.19384122 +1 -4.76816146 +1 -9.74951299 +1 0.2942 H( 374 ARG 23) 3.21295720 +1 -4.42712231 +1 -11.09001625 +1 0.3212 H( 375 ARG 23) 1.73607671 +1 -6.81148921 +1 -13.26566219 +1 0.2919 H( 376 ARG 23) 2.74189569 +1 -5.44205646 +1 -13.21995824 +1 0.2825 N( 377 VAL* 24) -1.25184850 +1 -9.12091541 +1 -5.39823004 +1 -0.4881 C( 378 VAL* 24) -1.31777364 +1 -10.04768999 +1 -4.24698330 +1 -0.0822 C( 379 VAL* 24) -2.33895993 +1 -11.18998280 +1 -4.46929202 +1 0.5596 O( 380 VAL* 24) -2.14763872 +1 -12.28340526 +1 -3.96023365 +1 -0.5646 C( 381 VAL 24) -1.69432298 +1 -9.27522386 +1 -2.95236024 +1 0.0079 C( 382 VAL 24) -1.73156949 +1 -10.25076488 +1 -1.77349226 +1 -0.5080 C( 383 VAL 24) -0.71173953 +1 -8.12573275 +1 -2.69219659 +1 -0.5133 H( 384 VAL* 24) -1.41201234 +1 -8.12783124 +1 -5.19875438 +1 0.3098 H( 385 VAL* 24) -0.30446728 +1 -10.53146197 +1 -4.13658405 +1 0.1863 H( 386 VAL 24) -2.71799240 +1 -8.83895844 +1 -3.09617180 +1 0.1361 H( 387 VAL 24) -1.64749195 +1 -9.73281727 +1 -0.81503856 +1 0.1473 H( 388 VAL 24) -0.92338460 +1 -10.99182845 +1 -1.83565930 +1 0.1682 H( 389 VAL 24) -2.66563592 +1 -10.82822468 +1 -1.76414534 +1 0.1684 H( 390 VAL 24) -0.30913178 +1 -8.15870431 +1 -1.67728673 +1 0.1431 H( 391 VAL 24) -1.21659280 +1 -7.15767782 +1 -2.81287116 +1 0.1675 H( 392 VAL 24) 0.13398748 +1 -8.13400680 +1 -3.38962633 +1 0.1590 N( 393 ALA* 25) -3.46594407 +1 -10.87481633 +1 -5.20144439 +1 -0.4884 C( 394 ALA* 25) -4.49734058 +1 -11.88041052 +1 -5.54621037 +1 0.0208 C( 395 ALA* 25) -3.91443301 +1 -13.04375683 +1 -6.39054072 +1 0.5441 O( 396 ALA* 25) -4.03478150 +1 -14.19927846 +1 -6.00864959 +1 -0.5762 C( 397 ALA 25) -5.62538308 +1 -11.20765357 +1 -6.32034726 +1 -0.5120 H( 398 ALA* 25) -3.57011458 +1 -9.96299433 +1 -5.66078939 +1 0.3005 H( 399 ALA* 25) -4.86656448 +1 -12.33511285 +1 -4.58783958 +1 0.1595 H( 400 ALA 25) -5.26203853 +1 -10.75963783 +1 -7.26367945 +1 0.1872 H( 401 ALA 25) -6.08557762 +1 -10.40069788 +1 -5.73801730 +1 0.1652 H( 402 ALA 25) -6.39253577 +1 -11.93876220 +1 -6.59635622 +1 0.1685 N( 403 ASP* 26) -3.26825682 +1 -12.68756048 +1 -7.55257243 +1 -0.4714 C( 404 ASP* 26) -2.66786985 +1 -13.71133109 +1 -8.44347294 +1 0.0527 C( 405 ASP* 26) -1.45557743 +1 -14.38409152 +1 -7.75623189 +1 0.5636 O( 406 ASP* 26) -1.08871205 +1 -15.51894545 +1 -8.02485998 +1 -0.5867 C( 407 ASP 26) -2.22704626 +1 -13.07530808 +1 -9.75705852 +1 -0.5179 C( 408 ASP 26) -3.36663077 +1 -13.05952080 +1 -10.82129809 +1 0.7651 O( 409 ASP 26) -4.54143061 +1 -13.12990215 +1 -10.41406335 +1 -0.7674 O( 410 ASP 26) -2.99806258 +1 -12.94244631 +1 -12.00872999 +1 -0.7856 H( 411 ASP* 26) -3.25177864 +1 -11.72036411 +1 -7.89657953 +1 0.3077 H( 412 ASP* 26) -3.43158859 +1 -14.52091602 +1 -8.63338683 +1 0.1890 H( 413 ASP 26) -1.88244318 +1 -12.03419759 +1 -9.61801965 +1 0.1697 H( 414 ASP 26) -1.35861234 +1 -13.60872068 +1 -10.18631457 +1 0.1864 N( 415 GLY* 27) -0.77092133 +1 -13.61306242 +1 -6.82187723 +1 -0.4794 C( 416 GLY* 27) 0.40553997 +1 -14.12760546 +1 -6.11716703 +1 -0.2203 C( 417 GLY* 27) 1.68349907 +1 -13.37511827 +1 -6.48759085 +1 0.5832 O( 418 GLY* 27) 2.78876600 +1 -13.89833378 +1 -6.44582328 +1 -0.5882 H( 419 GLY* 27) -1.12509235 +1 -12.70183410 +1 -6.51330611 +1 0.3013 H( 420 GLY* 27) 0.25397718 +1 -14.06544936 +1 -5.01438064 +1 0.1699 H( 421 GLY* 27) 0.55825051 +1 -15.20831888 +1 -6.37726124 +1 0.2035 N( 422 GLU* 28) 1.53272122 +1 -12.03605001 +1 -6.81958050 +1 -0.4918 C( 423 GLU* 28) 2.67166951 +1 -11.22023733 +1 -7.24823489 +1 -0.0198 C( 424 GLU* 28) 3.24160150 +1 -10.55358617 +1 -5.98037017 +1 0.5618 O( 425 GLU* 28) 2.57322484 +1 -10.18491032 +1 -5.01849348 +1 -0.6207 C( 426 GLU 28) 2.24623201 +1 -10.10906467 +1 -8.22235110 +1 -0.2622 C( 427 GLU 28) 1.60371911 +1 -10.64500756 +1 -9.49849271 +1 -0.4534 C( 428 GLU 28) 1.96650869 +1 -9.82106694 +1 -10.75101317 +1 0.7400 O( 429 GLU 28) 2.46591002 +1 -8.66905512 +1 -10.57584884 +1 -0.8581 O( 430 GLU 28) 1.65370637 +1 -10.27266558 +1 -11.86400037 +1 -0.7345 H( 431 GLU* 28) 0.61548272 +1 -11.57521523 +1 -6.83041975 +1 0.3124 H( 432 GLU* 28) 3.44633779 +1 -11.88817054 +1 -7.72120971 +1 0.1817 H( 433 GLU 28) 1.55092962 +1 -9.42176682 +1 -7.70129577 +1 0.1296 H( 434 GLU 28) 3.13163281 +1 -9.48924135 +1 -8.49611829 +1 0.1771 H( 435 GLU 28) 1.86610820 +1 -11.70644689 +1 -9.67265733 +1 0.1840 H( 436 GLU 28) 0.49914292 +1 -10.66569692 +1 -9.41003197 +1 0.1661 N( 437 ASP* 29) 4.61060276 +1 -10.32254504 +1 -6.01954452 +1 -0.4986 C( 438 ASP* 29) 5.33128741 +1 -9.74760662 +1 -4.86824630 +1 0.0623 C( 439 ASP* 29) 4.70060442 +1 -8.37315149 +1 -4.56352163 +1 0.5819 O( 440 ASP* 29) 4.86040877 +1 -7.34092699 +1 -5.21436404 +1 -0.6331 C( 441 ASP 29) 6.81001175 +1 -9.56632478 +1 -5.17085390 +1 -0.5374 C( 442 ASP 29) 7.64812703 +1 -10.68439879 +1 -4.45666876 +1 0.7676 O( 443 ASP 29) 7.89656403 +1 -10.44159831 +1 -3.24809702 +1 -0.8378 O( 444 ASP 29) 7.97449001 +1 -11.65849012 +1 -5.13356333 +1 -0.6806 H( 445 ASP* 29) 5.19956905 +1 -10.65815544 +1 -6.78648149 +1 0.3086 H( 446 ASP* 29) 5.20614855 +1 -10.43552208 +1 -3.98112046 +1 0.1673 H( 447 ASP 29) 7.02309977 +1 -9.59853170 +1 -6.25902775 +1 0.2020 H( 448 ASP 29) 7.19524119 +1 -8.59373461 +1 -4.83815937 +1 0.1569 N( 449 PRO* 30) 4.03385561 +1 -8.24384128 +1 -3.33890084 +1 -0.4404 C( 450 PRO* 30) 3.31023263 +1 -6.99561156 +1 -3.00272659 +1 -0.0172 C( 451 PRO* 30) 4.31690474 +1 -5.85781206 +1 -2.86342491 +1 0.5727 O( 452 PRO* 30) 4.07857044 +1 -4.71814534 +1 -3.23252054 +1 -0.5937 C( 453 PRO 30) 2.62990517 +1 -7.26094008 +1 -1.64664186 +1 -0.2929 C( 454 PRO 30) 2.48959670 +1 -8.78875126 +1 -1.57731358 +1 -0.2884 C( 455 PRO 30) 3.62837618 +1 -9.35910039 +1 -2.43342832 +1 -0.0769 H( 456 PRO* 30) 2.57179702 +1 -6.71438014 +1 -3.80486140 +1 0.1872 H( 457 PRO 30) 3.23924290 +1 -6.88620825 +1 -0.80595729 +1 0.1268 H( 458 PRO 30) 1.64974776 +1 -6.75820492 +1 -1.59619890 +1 0.1633 H( 459 PRO 30) 2.51264592 +1 -9.16343059 +1 -0.54581742 +1 0.1416 H( 460 PRO 30) 1.51237882 +1 -9.10101085 +1 -2.01002244 +1 0.1828 H( 461 PRO 30) 4.51342107 +1 -9.65003864 +1 -1.83032930 +1 0.1303 H( 462 PRO 30) 3.28558504 +1 -10.24310600 +1 -3.03260010 +1 0.1962 N( 463 LYS* 31) 5.49113196 +1 -6.15903880 +1 -2.15861792 +1 -0.5239 C( 464 LYS* 31) 6.59941644 +1 -5.18780254 +1 -2.09965844 +1 -0.0416 C( 465 LYS* 31) 6.93636776 +1 -4.53406901 +1 -3.47145603 +1 0.5168 O( 466 LYS* 31) 7.22451232 +1 -3.33177295 +1 -3.44799726 +1 -0.6545 C( 467 LYS 31) 7.85762346 +1 -5.87536324 +1 -1.54371945 +1 -0.3111 C( 468 LYS 31) 8.21286715 +1 -5.33136601 +1 -0.15881496 +1 -0.2634 C( 469 LYS 31) 9.05327143 +1 -6.32992787 +1 0.64232035 +1 -0.3084 C( 470 LYS 31) 10.52527136 +1 -5.93637781 +1 0.71854347 +1 -0.2209 N( 471 LYS 31) 11.19044576 +1 -6.13389414 +1 -0.64119079 +1 -0.0665 H( 472 LYS* 31) 5.74688619 +1 -7.15111105 +1 -2.04578444 +1 0.3046 H( 473 LYS* 31) 6.25975490 +1 -4.34046216 +1 -1.44188000 +1 0.1513 H( 474 LYS 31) 7.68883530 +1 -6.98031524 +1 -1.50432439 +1 0.1837 H( 475 LYS 31) 8.69395877 +1 -5.75736753 +1 -2.25965642 +1 0.1498 H( 476 LYS 31) 8.70873257 +1 -4.34781252 +1 -0.25626432 +1 0.1257 H( 477 LYS 31) 7.27378961 +1 -5.11941599 +1 0.40047170 +1 0.1604 H( 478 LYS 31) 8.64242563 +1 -6.42721103 +1 1.67136705 +1 0.1764 H( 479 LYS 31) 8.92565294 +1 -7.36076980 +1 0.22600287 +1 0.1951 H( 480 LYS 31) 10.62715158 +1 -4.86842020 +1 1.02423985 +1 0.1699 H( 481 LYS 31) 11.05408110 +1 -6.55015564 +1 1.48498931 +1 0.1802 H( 482 LYS 31) 11.10952962 +1 -7.12521617 +1 -0.95204626 +1 0.2826 H( 483 LYS 31) 12.18952008 +1 -5.88008834 +1 -0.60813548 +1 0.2465 H( 484 LYS 31) 10.72376797 +1 -5.54933730 +1 -1.36728780 +1 0.2777 N( 485 ASP* 32) 6.95670060 +1 -5.34489571 +1 -4.55746220 +1 -0.4287 C( 486 ASP* 32) 7.12426646 +1 -4.83571038 +1 -5.96163205 +1 0.0645 C( 487 ASP* 32) 5.97598242 +1 -3.85720641 +1 -6.26201849 +1 0.5696 O( 488 ASP* 32) 6.12790112 +1 -2.70811028 +1 -6.64853703 +1 -0.5728 C( 489 ASP 32) 7.11061870 +1 -6.00936934 +1 -6.91154907 +1 -0.5735 C( 490 ASP 32) 8.44158978 +1 -5.98094034 +1 -7.78125061 +1 0.7606 O( 491 ASP 32) 8.56959900 +1 -4.98198547 +1 -8.49324287 +1 -0.7041 O( 492 ASP 32) 9.20186762 +1 -6.93904374 +1 -7.59103896 +1 -0.7368 H( 493 ASP* 32) 6.60185031 +1 -6.32332495 +1 -4.51880680 +1 0.3167 H( 494 ASP* 32) 8.08624237 +1 -4.25167861 +1 -6.02223577 +1 0.1929 H( 495 ASP 32) 7.05204242 +1 -6.99414856 +1 -6.41136323 +1 0.1909 H( 496 ASP 32) 6.25631318 +1 -5.99834886 +1 -7.60722166 +1 0.1864 N( 497 VAL* 33) 4.70868151 +1 -4.32298008 +1 -5.91493591 +1 -0.5242 C( 498 VAL* 33) 3.53823897 +1 -3.45812425 +1 -6.09757896 +1 -0.0441 C( 499 VAL* 33) 3.73698873 +1 -2.13250499 +1 -5.35415902 +1 0.5863 O( 500 VAL* 33) 3.32282806 +1 -1.09711764 +1 -5.84641354 +1 -0.6027 C( 501 VAL 33) 2.23601616 +1 -4.09176422 +1 -5.54074262 +1 -0.0116 C( 502 VAL 33) 1.05285770 +1 -3.17574430 +1 -5.86585148 +1 -0.5354 C( 503 VAL 33) 2.05034181 +1 -5.48652317 +1 -6.11908314 +1 -0.5178 H( 504 VAL* 33) 4.53348484 +1 -5.29818738 +1 -5.62956710 +1 0.3191 H( 505 VAL* 33) 3.42741043 +1 -3.19556985 +1 -7.19133414 +1 0.1900 H( 506 VAL 33) 2.33752027 +1 -4.18185938 +1 -4.42565261 +1 0.1356 H( 507 VAL 33) 0.46350847 +1 -2.95310049 +1 -4.97264963 +1 0.1471 H( 508 VAL 33) 0.38243695 +1 -3.62530648 +1 -6.60939630 +1 0.1755 H( 509 VAL 33) 1.35297013 +1 -2.20604843 +1 -6.29511059 +1 0.1847 H( 510 VAL 33) 2.90444817 +1 -6.15480790 +1 -5.90673703 +1 0.1809 H( 511 VAL 33) 1.95472770 +1 -5.45861993 +1 -7.21452299 +1 0.1673 H( 512 VAL 33) 1.15332351 +1 -5.96599878 +1 -5.71208657 +1 0.1619 N( 513 LEU* 34) 4.28005689 +1 -2.15735799 +1 -4.07555972 +1 -0.5289 C( 514 LEU* 34) 4.52218875 +1 -0.93226474 +1 -3.29211162 +1 -0.0091 C( 515 LEU* 34) 5.34283166 +1 0.11275039 +1 -4.08177751 +1 0.5175 O( 516 LEU* 34) 5.13494693 +1 1.31418101 +1 -3.84793582 +1 -0.6965 C( 517 LEU 34) 5.28950259 +1 -1.28492650 +1 -2.00814233 +1 -0.3560 C( 518 LEU 34) 4.38461961 +1 -1.75096681 +1 -0.85501426 +1 0.0475 C( 519 LEU 34) 3.63148524 +1 -0.58203430 +1 -0.20238643 +1 -0.5337 C( 520 LEU 34) 3.37075299 +1 -2.80465024 +1 -1.28915604 +1 -0.5397 H( 521 LEU* 34) 4.69986367 +1 -3.03059095 +1 -3.71267053 +1 0.3254 H( 522 LEU* 34) 3.53774475 +1 -0.44017282 +1 -3.05207226 +1 0.1628 H( 523 LEU 34) 6.02884994 +1 -2.09227530 +1 -2.26058957 +1 0.1993 H( 524 LEU 34) 5.89085997 +1 -0.41367386 +1 -1.69908922 +1 0.0980 H( 525 LEU 34) 5.06681899 +1 -2.20455791 +1 -0.08890733 +1 0.0788 H( 526 LEU 34) 2.66684661 +1 -0.42071751 +1 -0.71247348 +1 0.1782 H( 527 LEU 34) 4.17276923 +1 0.36420968 +1 -0.29529207 +1 0.1398 H( 528 LEU 34) 3.41034433 +1 -0.78919684 +1 0.84550711 +1 0.1268 H( 529 LEU 34) 2.56533229 +1 -2.95022188 +1 -0.56466711 +1 0.1501 H( 530 LEU 34) 3.85717630 +1 -3.77260387 +1 -1.47457467 +1 0.1866 H( 531 LEU 34) 2.86772946 +1 -2.56651584 +1 -2.23859465 +1 0.1984 N( 532 ASP* 35) 6.33069424 +1 -0.37469782 +1 -4.87636061 +1 -0.4315 C( 533 ASP* 35) 7.08539712 +1 0.48721169 +1 -5.83123662 +1 0.0237 C( 534 ASP* 35) 6.10816255 +1 1.17998938 +1 -6.81435348 +1 0.5595 O( 535 ASP* 35) 6.14184555 +1 2.39912347 +1 -6.96184952 +1 -0.6234 C( 536 ASP 35) 8.12647573 +1 -0.35587569 +1 -6.54155488 +1 -0.5259 C( 537 ASP 35) 9.41139026 +1 0.49917736 +1 -6.75583402 +1 0.7756 O( 538 ASP 35) 9.89117019 +1 0.99807715 +1 -5.69222471 +1 -0.8868 O( 539 ASP 35) 9.84119581 +1 0.62166515 +1 -7.90003068 +1 -0.6697 H( 540 ASP* 35) 6.40772706 +1 -1.40161138 +1 -5.07121004 +1 0.3315 H( 541 ASP* 35) 7.58329852 +1 1.30153292 +1 -5.23363870 +1 0.1700 H( 542 ASP 35) 8.41653104 +1 -1.25662215 +1 -5.96759991 +1 0.1789 H( 543 ASP 35) 7.76416559 +1 -0.77446120 +1 -7.50708554 +1 0.2183 N( 544 ASP* 36) 5.13259452 +1 0.38597459 +1 -7.37401807 +1 -0.4829 C( 545 ASP* 36) 4.12569713 +1 0.91520063 +1 -8.33320321 +1 0.0763 C( 546 ASP* 36) 3.10620337 +1 1.82751409 +1 -7.61250667 +1 0.5798 O( 547 ASP* 36) 2.72905975 +1 2.91502815 +1 -8.02318986 +1 -0.5978 C( 548 ASP 36) 3.38468309 +1 -0.23882217 +1 -8.98830493 +1 -0.5505 C( 549 ASP 36) 3.77444497 +1 -0.32678944 +1 -10.52228902 +1 0.7625 O( 550 ASP 36) 3.21529038 +1 0.50536815 +1 -11.24866689 +1 -0.7338 O( 551 ASP 36) 4.58008181 +1 -1.22175849 +1 -10.80641077 +1 -0.7312 H( 552 ASP* 36) 5.19623407 +1 -0.64802934 +1 -7.33244036 +1 0.3203 H( 553 ASP* 36) 4.64459333 +1 1.56864331 +1 -9.09368238 +1 0.1905 H( 554 ASP 36) 3.62386127 +1 -1.20758027 +1 -8.51727032 +1 0.1679 H( 555 ASP 36) 2.29233735 +1 -0.12567623 +1 -8.93743281 +1 0.1681 N( 556 LEU* 37) 2.60013872 +1 1.33141997 +1 -6.40415564 +1 -0.5594 C( 557 LEU* 37) 1.59914364 +1 2.02205263 +1 -5.58949725 +1 0.0030 C( 558 LEU* 37) 2.00275313 +1 3.49549332 +1 -5.37407730 +1 0.5787 O( 559 LEU* 37) 1.20644187 +1 4.41551306 +1 -5.29616363 +1 -0.5768 C( 560 LEU 37) 1.48091404 +1 1.35851384 +1 -4.20505077 +1 -0.3681 C( 561 LEU 37) 0.53964691 +1 0.14172111 +1 -4.12890180 +1 0.0414 C( 562 LEU 37) 1.13136790 +1 -0.96281437 +1 -3.24523376 +1 -0.5236 C( 563 LEU 37) -0.82807067 +1 0.53292308 +1 -3.55245096 +1 -0.5298 H( 564 LEU* 37) 3.05478090 +1 0.52498661 +1 -5.94872118 +1 0.3288 H( 565 LEU* 37) 0.61151672 +1 2.01489325 +1 -6.12504770 +1 0.1743 H( 566 LEU 37) 2.51093939 +1 1.04270047 +1 -3.90403132 +1 0.1743 H( 567 LEU 37) 1.14716777 +1 2.11991292 +1 -3.47492232 +1 0.1422 H( 568 LEU 37) 0.40731495 +1 -0.26969472 +1 -5.16467668 +1 0.1498 H( 569 LEU 37) 0.37442429 +1 -1.71383480 +1 -2.97417577 +1 0.1550 H( 570 LEU 37) 1.56709960 +1 -0.57254778 +1 -2.31903690 +1 0.1304 H( 571 LEU 37) 1.91333627 +1 -1.50552792 +1 -3.79696222 +1 0.1849 H( 572 LEU 37) -0.84222453 +1 0.47889357 +1 -2.46147485 +1 0.1377 H( 573 LEU 37) -1.59648091 +1 -0.15186453 +1 -3.93722564 +1 0.1684 H( 574 LEU 37) -1.11306862 +1 1.55064728 +1 -3.83804845 +1 0.1509 N( 575 GLY* 38) 3.36525607 +1 3.71002412 +1 -5.06713048 +1 -0.4984 C( 576 GLY* 38) 3.85136317 +1 5.09713038 +1 -5.05876770 +1 -0.2159 C( 577 GLY* 38) 3.61146589 +1 5.70809311 +1 -3.68212913 +1 0.6205 O( 578 GLY* 38) 3.13832070 +1 6.82061227 +1 -3.47381207 +1 -0.6267 H( 579 GLY* 38) 4.07341307 +1 3.00111525 +1 -5.34894602 +1 0.3301 H( 580 GLY* 38) 4.93851097 +1 5.11569583 +1 -5.30854596 +1 0.1868 H( 581 GLY* 38) 3.31299961 +1 5.72447272 +1 -5.81686189 +1 0.2026 N( 582 LEU* 39) 4.10886904 +1 4.95233166 +1 -2.60228391 +1 -0.5204 C( 583 LEU* 39) 3.77107393 +1 5.34724561 +1 -1.22596094 +1 -0.0154 C( 584 LEU* 39) 5.12924564 +1 5.72363281 +1 -0.61007837 +1 0.6071 O( 585 LEU* 39) 5.97043032 +1 4.96151909 +1 -0.15420289 +1 -0.6059 C( 586 LEU 39) 3.12123897 +1 4.26308192 +1 -0.35874728 +1 -0.3528 C( 587 LEU 39) 2.20450127 +1 3.33602964 +1 -1.18376144 +1 0.0408 C( 588 LEU 39) 3.02136102 +1 2.18073437 +1 -1.75558576 +1 -0.5401 C( 589 LEU 39) 1.05984703 +1 2.79472500 +1 -0.32555544 +1 -0.5250 H( 590 LEU* 39) 4.34137373 +1 3.95155503 +1 -2.74914812 +1 0.3228 H( 591 LEU* 39) 3.08085377 +1 6.24527430 +1 -1.26165390 +1 0.1820 H( 592 LEU 39) 3.89978370 +1 3.65739269 +1 0.14741396 +1 0.1525 H( 593 LEU 39) 2.55862333 +1 4.75653755 +1 0.45679705 +1 0.1505 H( 594 LEU 39) 1.75100951 +1 3.92378739 +1 -2.02559732 +1 0.1364 H( 595 LEU 39) 3.42073609 +1 2.39168721 +1 -2.77199925 +1 0.2101 H( 596 LEU 39) 2.40373768 +1 1.27417441 +1 -1.87041552 +1 0.1786 H( 597 LEU 39) 3.88524863 +1 1.90668197 +1 -1.14833652 +1 0.1349 H( 598 LEU 39) 0.14970850 +1 2.65613309 +1 -0.92642553 +1 0.1634 H( 599 LEU 39) 0.81036192 +1 3.46712304 +1 0.50699531 +1 0.1418 H( 600 LEU 39) 1.30709271 +1 1.81034120 +1 0.09084840 +1 0.1585 N( 601 LYS* 40) 5.39873721 +1 7.10236223 +1 -0.68961579 +1 -0.5148 C( 602 LYS* 40) 6.65266784 +1 7.62234413 +1 -0.13271426 +1 -0.0307 C( 603 LYS* 40) 6.78752287 +1 7.18048727 +1 1.34131881 +1 0.5502 O( 604 LYS* 40) 5.90761089 +1 7.19507686 +1 2.15373307 +1 -0.3810 C( 605 LYS 40) 6.67965559 +1 9.15859503 +1 -0.15702040 +1 -0.3061 C( 606 LYS 40) 7.03547395 +1 9.69582187 +1 -1.54162931 +1 -0.2401 C( 607 LYS 40) 8.41170387 +1 9.19542972 +1 -2.01618550 +1 -0.3051 C( 608 LYS 40) 9.26102868 +1 10.32633405 +1 -2.59000038 +1 -0.2238 N( 609 LYS 40) 10.67519363 +1 10.27870651 +1 -2.00992644 +1 -0.0669 H( 610 LYS* 40) 4.63472152 +1 7.76704556 +1 -0.82350769 +1 0.2976 H( 611 LYS* 40) 7.48951675 +1 7.17961111 +1 -0.73982691 +1 0.1463 H( 612 LYS 40) 5.68180935 +1 9.55017703 +1 0.16233751 +1 0.1872 H( 613 LYS 40) 7.37715322 +1 9.54020928 +1 0.61266287 +1 0.1455 H( 614 LYS 40) 6.25772955 +1 9.36895359 +1 -2.27076905 +1 0.1767 H( 615 LYS 40) 6.98196310 +1 10.79988135 +1 -1.52376297 +1 0.1294 H( 616 LYS 40) 8.92280252 +1 8.66707441 +1 -1.18304344 +1 0.1532 H( 617 LYS 40) 8.25577026 +1 8.39623186 +1 -2.78307543 +1 0.1982 H( 618 LYS 40) 9.32018248 +1 10.24980046 +1 -3.70494714 +1 0.2033 H( 619 LYS 40) 8.81142113 +1 11.32326246 +1 -2.35777334 +1 0.1859 H( 620 LYS 40) 10.64050595 +1 10.28682594 +1 -0.97579699 +1 0.2498 H( 621 LYS 40) 11.23598713 +1 11.08760584 +1 -2.32399736 +1 0.2548 H( 622 LYS 40) 11.16187325 +1 9.41133739 +1 -2.30451224 +1 0.2657 N( 623 ARG* 41) 8.16661816 +1 6.89648695 +1 1.65995786 +1 -0.5618 C( 624 ARG* 41) 8.47840861 +1 6.42380202 +1 3.02487311 +1 -0.0218 C( 625 ARG* 41) 7.80701248 +1 5.05722115 +1 3.27998293 +1 0.5261 O( 626 ARG* 41) 6.67688956 +1 4.71976703 +1 3.02558551 +1 -0.4438 C( 627 ARG 41) 7.99016528 +1 7.41814127 +1 4.08436125 +1 -0.3181 C( 628 ARG 41) 8.49538550 +1 8.83749748 +1 3.82014635 +1 -0.2643 C( 629 ARG 41) 8.51155379 +1 9.62233754 +1 5.13277548 +1 -0.1386 N( 630 ARG 41) 9.17302726 +1 10.95056871 +1 4.97172861 +1 -0.3381 C( 631 ARG 41) 10.52468991 +1 11.08346525 +1 4.84628746 +1 0.4839 N( 632 ARG 41) 11.37410695 +1 9.98884308 +1 4.89076251 +1 -0.4841 N( 633 ARG 41) 11.07854189 +1 12.33382425 +1 4.57638966 +1 -0.4990 H( 634 ARG* 41) 8.70357390 +1 6.41135336 +1 0.94199112 +1 0.2518 H( 635 ARG* 41) 9.59422010 +1 6.32633379 +1 3.09102350 +1 0.1258 H( 636 ARG 41) 6.85333460 +1 7.44003493 +1 4.07711135 +1 0.2598 H( 637 ARG 41) 8.25859702 +1 7.06362510 +1 5.09810484 +1 0.1717 H( 638 ARG 41) 9.47956596 +1 8.82227256 +1 3.32386299 +1 0.1113 H( 639 ARG 41) 7.78941923 +1 9.32635241 +1 3.10668016 +1 0.1787 H( 640 ARG 41) 7.44485164 +1 9.82101109 +1 5.46803432 +1 0.2458 H( 641 ARG 41) 8.98051946 +1 9.05823487 +1 5.96842365 +1 0.1579 H( 642 ARG 41) 8.54792451 +1 11.72362188 +1 4.70443024 +1 0.3121 H( 643 ARG 41) 10.98777675 +1 9.05882753 +1 5.04992092 +1 0.3066 H( 644 ARG 41) 12.35683745 +1 10.09991977 +1 5.10677147 +1 0.2926 H( 645 ARG 41) 10.51578335 +1 13.17056932 +1 4.70465936 +1 0.2977 H( 646 ARG 41) 12.07790036 +1 12.47815286 +1 4.67943039 +1 0.2918 N( 647 TYR* 42) 8.72201250 +1 4.08674989 +1 3.78057309 +1 -0.5730 C( 648 TYR* 42) 8.17382642 +1 2.78012811 +1 4.19778459 +1 -0.0261 C( 649 TYR* 42) 7.29210677 +1 2.83575569 +1 5.46188615 +1 0.5479 O( 650 TYR* 42) 6.66812060 +1 1.83032053 +1 5.80082841 +1 -0.6397 C( 651 TYR 42) 9.33217009 +1 1.79587350 +1 4.44123074 +1 -0.2970 C( 652 TYR 42) 10.08074458 +1 2.09162971 +1 5.71086748 +1 -0.0625 C( 653 TYR 42) 9.59512561 +1 1.60040892 +1 6.93191111 +1 -0.0539 C( 654 TYR 42) 11.25675419 +1 2.86111082 +1 5.69037666 +1 -0.0898 C( 655 TYR 42) 10.26543714 +1 1.86715195 +1 8.12460744 +1 -0.3602 C( 656 TYR 42) 11.94510411 +1 3.14306658 +1 6.86704370 +1 -0.2689 C( 657 TYR 42) 11.43603814 +1 2.63664906 +1 8.07431901 +1 0.3332 O( 658 TYR 42) 12.14930348 +1 2.94413576 +1 9.20636171 +1 -0.4563 H( 659 TYR* 42) 9.54951324 +1 4.38244414 +1 4.29624784 +1 0.2712 H( 660 TYR* 42) 7.50509430 +1 2.39846849 +1 3.36779863 +1 0.1791 H( 661 TYR 42) 8.91561588 +1 0.76442693 +1 4.47072605 +1 0.1760 H( 662 TYR 42) 10.01117223 +1 1.80701538 +1 3.56458055 +1 0.1608 H( 663 TYR 42) 8.67228280 +1 1.01410584 +1 6.95060984 +1 0.1563 H( 664 TYR 42) 11.64557333 +1 3.23359921 +1 4.74331539 +1 0.1435 H( 665 TYR 42) 9.89707881 +1 1.48392565 +1 9.06546285 +1 0.1531 H( 666 TYR 42) 12.86569551 +1 3.72255773 +1 6.86933969 +1 0.1837 H( 667 TYR 42) 11.74660363 +1 2.53794034 +1 10.01286305 +1 0.3177 N( 668 CYS* 43) 7.31820824 +1 3.96640698 +1 6.25107785 +1 -0.4490 C( 669 CYS* 43) 6.40242777 +1 4.09123896 +1 7.41468200 +1 -0.0317 C( 670 CYS* 43) 4.95199597 +1 3.67755941 +1 7.07955323 +1 0.5671 O( 671 CYS* 43) 4.29421251 +1 3.07569727 +1 7.92712005 +1 -0.6278 C( 672 CYS 43) 6.41379697 +1 5.52024259 +1 7.95544366 +1 -0.2362 S( 673 CYS 43) 6.26184967 +1 6.68905816 +1 6.57386334 +1 -0.6795 H( 674 CYS* 43) 7.62579077 +1 4.87488068 +1 5.86622414 +1 0.3130 H( 675 CYS* 43) 6.76799885 +1 3.37034260 +1 8.19556515 +1 0.1326 H( 676 CYS 43) 5.62746606 +1 5.66537816 +1 8.71452800 +1 0.1653 H( 677 CYS 43) 7.39112986 +1 5.74808876 +1 8.41941360 +1 0.1510 N( 678 CYS* 44) 4.52746493 +1 3.93609224 +1 5.79930267 +1 -0.4486 C( 679 CYS* 44) 3.16545643 +1 3.57740732 +1 5.37684866 +1 -0.0314 C( 680 CYS* 44) 3.18332824 +1 2.08117230 +1 4.98322588 +1 0.5641 O( 681 CYS* 44) 2.47465526 +1 1.25778917 +1 5.55180054 +1 -0.6122 C( 682 CYS 44) 2.68039269 +1 4.41340281 +1 4.20013301 +1 -0.2209 S( 683 CYS 44) 3.18018697 +1 6.16396951 +1 4.12531305 +1 -0.6869 H( 684 CYS* 44) 5.04083983 +1 4.58410189 +1 5.17256468 +1 0.3331 H( 685 CYS* 44) 2.44910719 +1 3.65999554 +1 6.25852492 +1 0.2184 H( 686 CYS 44) 3.02512314 +1 4.00385898 +1 3.22848633 +1 0.1530 H( 687 CYS 44) 1.56700720 +1 4.40187762 +1 4.20109888 +1 0.1651 N( 688 ARG* 45) 4.05867775 +1 1.71768518 +1 3.97282831 +1 -0.4931 C( 689 ARG* 45) 4.12606856 +1 0.35437050 +1 3.40682756 +1 -0.0347 C( 690 ARG* 45) 4.20921915 +1 -0.69632680 +1 4.52794969 +1 0.5411 O( 691 ARG* 45) 3.39639483 +1 -1.60288778 +1 4.61406308 +1 -0.5545 C( 692 ARG 45) 5.34582131 +1 0.17951123 +1 2.49110116 +1 -0.3088 C( 693 ARG 45) 5.53514233 +1 1.36344677 +1 1.54272148 +1 -0.2814 C( 694 ARG 45) 6.51805580 +1 1.01380628 +1 0.42546274 +1 -0.1246 N( 695 ARG 45) 7.77902891 +1 1.79050018 +1 0.61584320 +1 -0.4181 C( 696 ARG 45) 8.77378089 +1 1.72002496 +1 -0.36137823 +1 0.5109 N( 697 ARG 45) 8.75414241 +1 0.80503595 +1 -1.36957958 +1 -0.4106 N( 698 ARG 45) 9.89848823 +1 2.50790438 +1 -0.14999073 +1 -0.5167 H( 699 ARG* 45) 4.67406424 +1 2.41942697 +1 3.55311363 +1 0.2962 H( 700 ARG* 45) 3.16325058 +1 0.14637923 +1 2.83754191 +1 0.1900 H( 701 ARG 45) 6.26925480 +1 0.01332295 +1 3.07948415 +1 0.1526 H( 702 ARG 45) 5.19684266 +1 -0.76536850 +1 1.90950683 +1 0.1859 H( 703 ARG 45) 4.55483577 +1 1.64862450 +1 1.08451519 +1 0.1848 H( 704 ARG 45) 5.84994139 +1 2.27431901 +1 2.10215857 +1 0.1506 H( 705 ARG 45) 6.77433349 +1 -0.07566271 +1 0.44030812 +1 0.1706 H( 706 ARG 45) 6.04610700 +1 1.22454283 +1 -0.57373802 +1 0.1856 H( 707 ARG 45) 7.63679137 +1 2.70319513 +1 1.08211415 +1 0.2989 H( 708 ARG 45) 7.86938133 +1 0.39540289 +1 -1.70727216 +1 0.3302 H( 709 ARG 45) 9.50374723 +1 0.75294820 +1 -2.07611409 +1 0.3355 H( 710 ARG 45) 10.02086324 +1 3.00509805 +1 0.71901904 +1 0.2831 H( 711 ARG 45) 10.69357100 +1 2.45606596 +1 -0.77576912 +1 0.3055 N( 712 ARG* 46) 5.28262730 +1 -0.59880871 +1 5.39575285 +1 -0.5021 C( 713 ARG* 46) 5.40702447 +1 -1.50118801 +1 6.56036548 +1 -0.0376 C( 714 ARG* 46) 4.05696392 +1 -1.85746499 +1 7.23748276 +1 0.5600 O( 715 ARG* 46) 3.88766590 +1 -2.96177870 +1 7.71930964 +1 -0.5326 C( 716 ARG 46) 6.35825794 +1 -0.87680998 +1 7.59833103 +1 -0.2842 C( 717 ARG 46) 5.89582885 +1 0.48999366 +1 8.11079994 +1 -0.3242 C( 718 ARG 46) 5.51841383 +1 0.49847338 +1 9.58701651 +1 -0.1242 N( 719 ARG 46) 6.44652133 +1 1.33465369 +1 10.40287993 +1 -0.3589 C( 720 ARG 46) 7.70654522 +1 0.90857716 +1 10.73552762 +1 0.4949 N( 721 ARG 46) 8.15628339 +1 -0.34899886 +1 10.41467187 +1 -0.4674 N( 722 ARG 46) 8.57039332 +1 1.78627228 +1 11.39645192 +1 -0.5004 H( 723 ARG* 46) 5.85124156 +1 0.26164480 +1 5.40809949 +1 0.3170 H( 724 ARG* 46) 5.82478711 +1 -2.48488390 +1 6.18484308 +1 0.1846 H( 725 ARG 46) 6.46967895 +1 -1.60586234 +1 8.42794548 +1 0.1396 H( 726 ARG 46) 7.36027586 +1 -0.77581715 +1 7.13126082 +1 0.1494 H( 727 ARG 46) 6.64729312 +1 1.27193552 +1 7.86295828 +1 0.1738 H( 728 ARG 46) 5.01538652 +1 0.87587209 +1 7.52799254 +1 0.2105 H( 729 ARG 46) 4.50047684 +1 0.96864142 +1 9.71905725 +1 0.2065 H( 730 ARG 46) 5.43577819 +1 -0.52566672 +1 10.01738326 +1 0.1641 H( 731 ARG 46) 6.23878242 +1 2.34424023 +1 10.37791989 +1 0.3090 H( 732 ARG 46) 7.60394023 +1 -0.96292491 +1 9.80809592 +1 0.3174 H( 733 ARG 46) 8.96374510 +1 -0.76473036 +1 10.86175735 +1 0.3007 H( 734 ARG 46) 8.19534892 +1 2.65346358 +1 11.77540133 +1 0.2947 H( 735 ARG 46) 9.35466415 +1 1.41232321 +1 11.92061792 +1 0.2880 N( 736 MET* 47) 3.15533885 +1 -0.81426576 +1 7.38978950 +1 -0.5037 C( 737 MET* 47) 1.78229602 +1 -1.05933417 +1 7.87944145 +1 -0.0274 C( 738 MET* 47) 0.82476465 +1 -1.60769902 +1 6.79456838 +1 0.5297 O( 739 MET* 47) -0.07719891 +1 -2.36944456 +1 7.10822789 +1 -0.5628 C( 740 MET 47) 1.19461914 +1 0.27126654 +1 8.38137520 +1 -0.2950 C( 741 MET 47) 2.14280925 +1 0.97243229 +1 9.33793906 +1 -0.2665 S( 742 MET 47) 1.30084267 +1 2.33500451 +1 10.19254447 +1 -0.1313 C( 743 MET 47) 0.73852681 +1 3.32883937 +1 8.79647743 +1 -0.5089 H( 744 MET* 47) 3.25478565 +1 0.04825753 +1 6.82800704 +1 0.3006 H( 745 MET* 47) 1.82461108 +1 -1.83428468 +1 8.69601035 +1 0.1904 H( 746 MET 47) 0.97369186 +1 0.92919901 +1 7.50559138 +1 0.1737 H( 747 MET 47) 0.21269937 +1 0.05646452 +1 8.85781238 +1 0.1816 H( 748 MET 47) 2.52221583 +1 0.27836807 +1 10.11029380 +1 0.1560 H( 749 MET 47) 3.01691393 +1 1.40053012 +1 8.78716714 +1 0.1762 H( 750 MET 47) 1.21755519 +1 3.04506378 +1 7.83976964 +1 0.2140 H( 751 MET 47) 1.00583918 +1 4.38020921 +1 8.94867686 +1 0.1681 H( 752 MET 47) -0.34202240 +1 3.21197871 +1 8.63992012 +1 0.1762 N( 753 LEU* 48) 1.00962359 +1 -1.15153175 +1 5.51293355 +1 -0.4741 C( 754 LEU* 48) 0.17123751 +1 -1.56727882 +1 4.37390785 +1 -0.0268 C( 755 LEU* 48) 0.47738450 +1 -3.03313146 +1 3.98421462 +1 0.5231 O( 756 LEU* 48) -0.29443505 +1 -3.93098619 +1 4.26330535 +1 -0.5137 C( 757 LEU 48) 0.41150654 +1 -0.65206536 +1 3.17010320 +1 -0.3454 C( 758 LEU 48) 0.15242069 +1 0.82811287 +1 3.49343232 +1 0.0300 C( 759 LEU 48) 0.95419720 +1 1.72457421 +1 2.54556763 +1 -0.5284 C( 760 LEU 48) -1.34247819 +1 1.11906103 +1 3.38948888 +1 -0.5257 H( 761 LEU* 48) 1.76122249 +1 -0.48912334 +1 5.27975743 +1 0.3073 H( 762 LEU* 48) -0.91537752 +1 -1.53752890 +1 4.68946996 +1 0.1848 H( 763 LEU 48) 1.44121283 +1 -0.78226147 +1 2.77949598 +1 0.1408 H( 764 LEU 48) -0.25469657 +1 -0.98739561 +1 2.33990478 +1 0.1871 H( 765 LEU 48) 0.49006607 +1 1.05198718 +1 4.54016270 +1 0.1309 H( 766 LEU 48) 1.61037021 +1 2.40912436 +1 3.08099035 +1 0.1386 H( 767 LEU 48) 0.28435576 +1 2.33842372 +1 1.92975321 +1 0.1649 H( 768 LEU 48) 1.57536721 +1 1.14762764 +1 1.84529383 +1 0.1566 H( 769 LEU 48) -1.77258968 +1 0.65928260 +1 2.48777239 +1 0.1799 H( 770 LEU 48) -1.54131962 +1 2.19433246 +1 3.34184576 +1 0.1439 H( 771 LEU 48) -1.89180830 +1 0.70541018 +1 4.24413969 +1 0.1620 N( 772 ILE* 49) 1.65477839 +1 -3.24620969 +1 3.28284731 +1 -0.4928 C( 773 ILE* 49) 2.07316771 +1 -4.60581305 +1 2.87960143 +1 -0.0884 C( 774 ILE* 49) 1.66083698 +1 -5.71120704 +1 3.87741256 +1 0.5749 O( 775 ILE* 49) 1.38138595 +1 -6.82205771 +1 3.47744650 +1 -0.5053 C( 776 ILE 49) 3.60740017 +1 -4.71301050 +1 2.65046804 +1 -0.0578 C( 777 ILE 49) 4.42136157 +1 -3.90207231 +1 3.67682862 +1 -0.2514 C( 778 ILE 49) 3.92696523 +1 -4.24684095 +1 1.23824988 +1 -0.5031 C( 779 ILE 49) 5.76467173 +1 -4.52857616 +1 4.02411884 +1 -0.4566 H( 780 ILE* 49) 2.37665040 +1 -2.52189776 +1 3.26833565 +1 0.2908 H( 781 ILE* 49) 1.52055793 +1 -4.83823546 +1 1.91870146 +1 0.1906 H( 782 ILE 49) 3.87512022 +1 -5.79914386 +1 2.73765079 +1 0.1577 H( 783 ILE 49) 4.58783015 +1 -2.88201640 +1 3.27784393 +1 0.1148 H( 784 ILE 49) 3.83423114 +1 -3.77782219 +1 4.61294265 +1 0.1525 H( 785 ILE 49) 3.43943519 +1 -4.88209893 +1 0.48143278 +1 0.1781 H( 786 ILE 49) 4.99654223 +1 -4.26944527 +1 1.01890066 +1 0.1462 H( 787 ILE 49) 3.56027148 +1 -3.22234408 +1 1.08047403 +1 0.1611 H( 788 ILE 49) 6.48689832 +1 -4.40894743 +1 3.21324675 +1 0.1321 H( 789 ILE 49) 5.65057473 +1 -5.60491606 +1 4.21845618 +1 0.1699 H( 790 ILE 49) 6.17601859 +1 -4.07892960 +1 4.93387653 +1 0.1256 N( 791 SER* 50) 1.77882811 +1 -5.38177691 +1 5.23020703 +1 -0.4824 C( 792 SER* 50) 1.32443889 +1 -6.32297805 +1 6.26438594 +1 -0.1118 C( 793 SER* 50) -0.21324599 +1 -6.30633549 +1 6.47861174 +1 0.5481 O( 794 SER* 50) -0.88278462 +1 -7.30823806 +1 6.38520263 +1 -0.4684 C( 795 SER 50) 2.03810874 +1 -5.98576973 +1 7.59124830 +1 -0.0103 O( 796 SER 50) 3.45648028 +1 -5.92278346 +1 7.41451351 +1 -0.5447 H( 797 SER* 50) 1.83624236 +1 -4.40924255 +1 5.51869526 +1 0.2620 H( 798 SER* 50) 1.58457414 +1 -7.36845455 +1 5.91885895 +1 0.2120 H( 799 SER 50) 1.68372251 +1 -5.03316080 +1 8.02671244 +1 0.1266 H( 800 SER 50) 1.90076780 +1 -6.80791395 +1 8.31729455 +1 0.1593 H( 801 SER 50) 3.70178760 +1 -5.05609951 +1 7.01674107 +1 0.3142 N( 802 HIS* 51) -0.71834759 +1 -5.08571641 +1 6.95058145 +1 -0.5170 C( 803 HIS* 51) -2.15678324 +1 -4.94079398 +1 7.25181944 +1 -0.0275 C( 804 HIS* 51) -2.96424259 +1 -4.51358607 +1 6.00309595 +1 0.5525 O( 805 HIS* 51) -3.78515930 +1 -5.24945986 +1 5.50021938 +1 -0.4906 C( 806 HIS 51) -2.32307396 +1 -3.92455718 +1 8.39817528 +1 -0.2783 C( 807 HIS 51) -3.73414214 +1 -3.77124933 +1 8.83508857 +1 0.0523 N( 808 HIS 51) -4.12171176 +1 -2.71543930 +1 9.66970711 +1 -0.4021 C( 809 HIS 51) -4.84445424 +1 -4.57303015 +1 8.53467167 +1 -0.2251 C( 810 HIS 51) -5.45946548 +1 -2.87699868 +1 9.87175620 +1 -0.0208 N( 811 HIS 51) -5.93010894 +1 -4.00958490 +1 9.20585269 +1 -0.1553 H( 812 HIS* 51) -0.24781484 +1 -4.21445614 +1 6.68995035 +1 0.2843 H( 813 HIS* 51) -2.56122706 +1 -5.95249420 +1 7.55507034 +1 0.1957 H( 814 HIS 51) -1.69717480 +1 -4.23867402 +1 9.26015209 +1 0.1618 H( 815 HIS 51) -1.91966596 +1 -2.92654713 +1 8.10148530 +1 0.1745 H( 816 HIS 51) -4.92498681 +1 -5.44882773 +1 7.91099322 +1 0.2081 H( 817 HIS 51) -6.09165084 +1 -2.23258850 +1 10.45987108 +1 0.1833 H( 818 HIS 51) -6.90535677 +1 -4.30537373 +1 9.11217123 +1 0.3167 N( 819 VAL* 52) -2.79629323 +1 -3.16991284 +1 5.61214077 +1 -0.5131 C( 820 VAL* 52) -3.50143454 +1 -2.61225948 +1 4.43353499 +1 -0.0978 C( 821 VAL* 52) -4.91760668 +1 -3.20842588 +1 4.31907474 +1 0.6048 O( 822 VAL* 52) -5.33843850 +1 -3.69613406 +1 3.27959127 +1 -0.5820 C( 823 VAL 52) -2.74478338 +1 -2.79966472 +1 3.08774581 +1 0.0217 C( 824 VAL 52) -2.66369568 +1 -4.26382801 +1 2.67416253 +1 -0.5004 C( 825 VAL 52) -3.40163884 +1 -1.93854201 +1 2.00713124 +1 -0.5265 H( 826 VAL* 52) -1.88969378 +1 -2.73507868 +1 5.80983981 +1 0.2715 H( 827 VAL* 52) -3.61385261 +1 -1.51115957 +1 4.63727536 +1 0.1333 H( 828 VAL 52) -1.71392452 +1 -2.41273722 +1 3.23688918 +1 0.0799 H( 829 VAL 52) -1.99977379 +1 -4.41302378 +1 1.82161375 +1 0.1491 H( 830 VAL 52) -3.65489548 +1 -4.66329747 +1 2.39714277 +1 0.1947 H( 831 VAL 52) -2.30553729 +1 -4.90627511 +1 3.49177401 +1 0.1771 H( 832 VAL 52) -4.41786905 +1 -2.31249752 +1 1.77960733 +1 0.1979 H( 833 VAL 52) -2.83955985 +1 -1.99180892 +1 1.07082606 +1 0.1559 H( 834 VAL 52) -3.49380859 +1 -0.89517862 +1 2.30667142 +1 0.1300 N( 835 GLU* 53) -5.73192168 +1 -2.98576778 +1 5.41782985 +1 -0.4970 C( 836 GLU* 53) -7.12351915 +1 -3.51726235 +1 5.42519738 +1 -0.0488 C( 837 GLU* 53) -7.82311728 +1 -2.88988187 +1 4.19125856 +1 0.5821 O( 838 GLU* 53) -8.27558798 +1 -1.75947988 +1 4.17771943 +1 -0.5546 C( 839 GLU 53) -7.85300803 +1 -3.09007250 +1 6.70084383 +1 -0.2527 C( 840 GLU 53) -8.68428672 +1 -4.21577210 +1 7.29081428 +1 -0.4964 C( 841 GLU 53) -9.67093414 +1 -3.65213806 +1 8.37154614 +1 0.7595 O( 842 GLU 53) -9.59346541 +1 -2.42808931 +1 8.60737572 +1 -0.7892 O( 843 GLU 53) -10.37113041 +1 -4.50243388 +1 8.93982326 +1 -0.7364 H( 844 GLU* 53) -5.33923109 +1 -2.74782590 +1 6.32720078 +1 0.2834 H( 845 GLU* 53) -7.08888387 +1 -4.63858103 +1 5.34381557 +1 0.1615 H( 846 GLU 53) -7.15564565 +1 -2.67644196 +1 7.44912717 +1 0.1196 H( 847 GLU 53) -8.54471575 +1 -2.23098983 +1 6.48653727 +1 0.2081 H( 848 GLU 53) -9.30629325 +1 -4.70340064 +1 6.51704368 +1 0.1789 H( 849 GLU 53) -8.08108864 +1 -5.01327227 +1 7.74330205 +1 0.1237 N( 850 THR* 54) -7.86522474 +1 -3.75148151 +1 3.10159937 +1 -0.4797 C( 851 THR* 54) -8.51543755 +1 -3.35060651 +1 1.84467344 +1 -0.1621 C( 852 THR* 54) -10.05402819 +1 -3.60321699 +1 1.90237278 +1 0.5887 O( 853 THR* 54) -10.74979127 +1 -2.96663259 +1 1.12645413 +1 -0.5771 C( 854 THR 54) -7.93711332 +1 -4.12068040 +1 0.62763312 +1 0.2131 O( 855 THR 54) -7.74692067 +1 -5.51175679 +1 0.91859058 +1 -0.5614 C( 856 THR 54) -6.61830094 +1 -3.51681207 +1 0.15577022 +1 -0.5692 H( 857 THR* 54) -7.18386797 +1 -4.51562787 +1 3.03235115 +1 0.2905 H( 858 THR* 54) -8.39773979 +1 -2.24340277 +1 1.69065479 +1 0.1712 H( 859 THR 54) -8.70794196 +1 -4.16047583 +1 -0.18307701 +1 0.1562 H( 860 THR 54) -6.94021350 +1 -5.65992112 +1 1.45320250 +1 0.3112 H( 861 THR 54) -6.20779630 +1 -4.09913008 +1 -0.67722272 +1 0.1680 H( 862 THR 54) -5.87032465 +1 -3.51863702 +1 0.96646444 +1 0.1821 H( 863 THR 54) -6.74600330 +1 -2.48634253 +1 -0.17994498 +1 0.1529 N( 864 TRP* 55) -10.44793982 +1 -4.65748358 +1 2.69290036 +1 -0.4218 C( 865 TRP* 55) -11.88367669 +1 -4.92188572 +1 2.95579011 +1 -0.1235 C( 866 TRP* 55) -12.66905537 +1 -3.61036512 +1 3.42135262 +1 0.7237 O( 867 TRP* 55) -12.00583787 +1 -2.74330410 +1 4.00181443 +1 -0.7213 C( 868 TRP 55) -12.00219811 +1 -6.00102356 +1 4.04581933 +1 -0.2846 C( 869 TRP 55) -12.30598014 +1 -7.33677920 +1 3.47846189 +1 0.0016 C( 870 TRP 55) -11.43992336 +1 -8.18854450 +1 2.81600588 +1 -0.1460 C( 871 TRP 55) -13.60083801 +1 -7.98250217 +1 3.51914881 +1 -0.1100 N( 872 TRP 55) -12.12779189 +1 -9.37581563 +1 2.45382254 +1 -0.2806 C( 873 TRP 55) -13.46204739 +1 -9.25113744 +1 2.85905613 +1 0.1128 C( 874 TRP 55) -14.85218799 +1 -7.61057256 +1 4.03265447 +1 -0.0348 C( 875 TRP 55) -14.54464635 +1 -10.14061100 +1 2.71918982 +1 -0.2738 C( 876 TRP 55) -15.91540756 +1 -8.49216018 +1 3.90024683 +1 -0.2575 C( 877 TRP 55) -15.76007401 +1 -9.74036424 +1 3.24884478 +1 -0.0800 O( 878 TRP 55) -13.88041956 +1 -3.64691460 +1 3.15572363 +1 -0.7435 H( 879 TRP* 55) -9.81690252 +1 -4.97806919 +1 3.42901861 +1 0.2648 H( 880 TRP* 55) -12.33996096 +1 -5.25650194 +1 1.99375783 +1 0.1603 H( 881 TRP 55) -11.08422608 +1 -6.04533668 +1 4.67092992 +1 0.1441 H( 882 TRP 55) -12.79927668 +1 -5.69228856 +1 4.76068352 +1 0.1769 H( 883 TRP 55) -10.40467909 +1 -8.04965891 +1 2.57039428 +1 0.1665 H( 884 TRP 55) -11.74996765 +1 -10.11419957 +1 1.90134041 +1 0.2595 H( 885 TRP 55) -14.96838171 +1 -6.63561832 +1 4.50961750 +1 0.1636 H( 886 TRP 55) -14.42142050 +1 -11.08715959 +1 2.21197274 +1 0.1455 H( 887 TRP 55) -16.89085320 +1 -8.22233693 +1 4.29077370 +1 0.1407 H( 888 TRP 55) -16.62446359 +1 -10.39327112 +1 3.16113219 +1 0.1220 Zn( 889 Zn ) 4.22246238 +1 7.63046147 +1 5.72876190 +1 0.4882