SUMMARY OF PM7 CALCULATION, Site No: 9705 MOPAC2012 BETA VERSION(Version: 12.151M) Sat Jun 2 16:22:23 2012 No. of days left = 98 Empirical Formula: C286 H788 N86 O281 S14 = 1455 atoms CUTOFF=9 SETUP LET GNORM=5 PDBOUT PL MOZYME NOOPT OPT-H PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -17397.11550 KCAL/MOL = -72789.53126 KJ/MOL TOTAL ENERGY = -147355.22505 EV ELECTRONIC ENERGY = -9769329.00474 EV CORE-CORE REPULSION = 9621973.77969 EV GRADIENT NORM = 3.46711 DIPOLE = 56.40705 DEBYE NO. OF FILLED LEVELS = 2066 MOLECULAR WEIGHT = 10378.619 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 1403 O 624 45.46633 H 1038 H 1413 32.04493 O 475 H 871 26.86729 SCF CALCULATIONS = 8 COMPUTATION TIME = 4 MINUTES AND 44.473 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER HYDROLASE INHIBITOR 08-NOV-00 1G6X *TITLE ULTRA HIGH RESOLUTION STRUCTURE OF BOVINE PANCREATIC *TITLE 2 TRYPSIN INHIBITOR (BPTI) MUTANT WITH ALTERED BINDING LOOP *TITLE 3 SEQUENCE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: BPTI, APROTININ, TRASYLOL, BASIC PROTEASE *COMPND 5 INHIBITOR; *COMPND 6 ENGINEERED: YES; *COMPND 7 MUTATION: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; *SOURCE 3 ORGANISM_COMMON: BOVINE; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) PLYSS; *SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PAED4 *KEYWDS SERINE PROTEASE INHIBITOR *EXPDTA X-RAY DIFFRACTION *AUTHOR A.ADDLAGATTA,H.CZAPINSKA,S.KRZYWDA,J.OTLEWSKI,M.JASKOLSKI *REVDAT 2 01-APR-03 1G6X 1 JRNL *REVDAT 1 09-MAY-01 1G6X 0 *JRNL AUTH A.ADDLAGATTA,S.KRZYWDA,H.CZAPINSKA,J.OTLEWSKI, *JRNL AUTH 2 M.JASKOLSKI *JRNL TITL ULTRAHIGH-RESOLUTION STRUCTURE OF A BPTI MUTANT. *JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 57 649 2001 *JRNL REFN ASTM ABCRE6 DK ISSN 0907-4449 *REMARK 1 *REMARK 1 REFERENCE 1 *REMARK 1 AUTH H.CZAPINSKA,J.OTLEWSKI,S.KRZYWDA,G.M.SHELDRICK, *REMARK 1 AUTH 2 M.JASKOLSKI *REMARK 1 TITL HIGH-RESOLUTION STRUCTURE OF BOVINE PANCREATIC *REMARK 1 TITL 2 TRYPSIN INHIBITOR WITH ALTERED BINDING LOOP SEQUENC *REMARK 1 REF J.MOL.BIOL. V. 295 1237 2000 *REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 *REMARK 1 REFERENCE 2 *REMARK 1 AUTH S.PARKIN,B.RUPP,H.HOPE *REMARK 1 TITL STRUCTURE OF BOVINE PANCREATIC TRYPSIN INHIBITOR *REMARK 1 TITL 2 AT 125 K: DEFINITION OF CARBOXYL-TERMINAL RESIDUES *REMARK 1 TITL 3 GLY57 AND ALA58 *REMARK 1 REF ACTA CRYSTALLOGR., SECT.D V. 52 19 1996 *REMARK 1 REFN ASTM ABCRE6 DK ISSN 0907-4449 *REMARK 1 REFERENCE 3 *REMARK 1 AUTH K.BERNDT,P.GUENTERT,L.P.ORBONS,K.WUETHRICH *REMARK 1 TITL DETERMINATION OF A HIGH QUALITY NUCLEAR MAGNETIC *REMARK 1 TITL 2 RESONANCE SOLUTION STRUCTURE OF THE BOVINE *REMARK 1 TITL 3 PANCREATIC TRYPSIN INHIBITOR AND COMPARISON WITH *REMARK 1 TITL 4 THREE CRYSTAL STRUCTURES *REMARK 1 REF J.MOL.BIOL. V. 227 757 1992 *REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 *REMARK 1 REFERENCE 4 *REMARK 1 AUTH A.WLODAWER,J.WALTER,R.HUBER,L.SJOLIN *REMARK 1 TITL STRUCTURE OF BOVINE PANCREATIC TRYPSIN INHIBITOR . *REMARK 1 TITL 2 RESULTS OF JOINT NEUTRON AND X-RAY REFINEMENT OF *REMARK 1 TITL 3 CRYSTAL FORM II *REMARK 1 REF J.MOL.BIOL. V. 180 301 1984 *REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 *REMARK 1 REFERENCE 5 *REMARK 1 AUTH J.DEISENHOFER,W.STEIGEMANN *REMARK 1 TITL CRYSTALLOGRAPHIC REFINEMENT OF THE STRUCTURE OF *REMARK 1 TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR AT 1.5 A *REMARK 1 TITL 3 RESOLUTION *REMARK 1 REF ACTA CRYSTALLOGR., SECT.B V. 31 238 1975 *REMARK 1 REFN ASTM ASBSDK DK ISSN 0108-7681 *REMARK 2 *REMARK 2 RESOLUTION. 0.86 ANGSTROMS. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : SHELXL-97 *REMARK 3 AUTHORS : G.M.SHELDRICK *REMARK 3 *REMARK 3 DATA USED IN REFINEMENT. *REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.86 *REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00 *REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL *REMARK 3 COMPLETENESS FOR RANGE (%) : 94.9 *REMARK 3 CROSS-VALIDATION METHOD : FREE R *REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM *REMARK 3 *REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). *REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.107 *REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.107 *REMARK 3 FREE R VALUE (NO CUTOFF) : 0.140 *REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 4.000 *REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1883 *REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 46998 *REMARK 3 *REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). *REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.104 *REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.103 *REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.137 *REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 4.000 *REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 1706 *REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 42585 *REMARK 3 *REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. *REMARK 3 PROTEIN ATOMS : 509 *REMARK 3 NUCLEIC ACID ATOMS : 0 *REMARK 3 HETEROGEN ATOMS : 44 *REMARK 3 SOLVENT ATOMS : 170 *REMARK 3 *REMARK 3 MODEL REFINEMENT. *REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 603.00 *REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : 426.00 *REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : 12 *REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : 6499 *REMARK 3 NUMBER OF RESTRAINTS : 7361 *REMARK 3 *REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. *REMARK 3 BOND LENGTHS (A) : 0.023 *REMARK 3 ANGLE DISTANCES (A) : 0.043 *REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL *REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.035 *REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.060 *REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : 0.083 *REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.081 *REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : 0.007 *REMARK 3 SIMILAR ADP COMPONENTS (A**2) : 0.041 *REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.094 *REMARK 3 *REMARK 3 BULK SOLVENT MODELING. *REMARK 3 METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-228 *REMARK 3 *REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH AND HUBER *REMARK 3 SPECIAL CASE: ETHYLENE GLYCOL (EDO) AND SULFATE (SO4) *REMARK 3 GEOMETRY BASED ON DATA FROM CSD *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: ANISOTROPIC REFINEMENT WITHOUT *REMARK 3 STEREOCHEMICAL RESTRAINTS ON ORDERED MAIN CHAIN. THE COMPLETE *REMARK 3 C-TERMINUS IS VISIBLE. IT FORMS A SALT-BRIDGE WITH THE N- *REMARK 3 TERMINUS. ARG 39 IS DISORDERED IN TWO CONFORMATIONS. IN *REMARK 3 ADDITION, IT IS ADJACENT TO CYS 38 OF THE DISORDERED 14-38 *REMARK 3 DISULFIDE AND IS PART OF A DISORDERED ARGININE CAGE. ALA 58 IS *REMARK 3 THE C-TERMINAL RESIDUE. IT IMMEDIATELY FOLLOWS THE DISORDERED *REMARK 3 GLY 56 - GLY 57 DOUBLET. THE CYS14-CYS38 DISULFIDE BRIDGE IS *REMARK 3 OBSERVED IN TWO DISTINCT CHIRALITIES (60 % RIGHT-HANDED, 40 % *REMARK 3 LEFT-HANDED). THE MAIN CHAIN OF THREE RESIDUES AND THE SIDE *REMARK 3 CHAINS OF 10 RESIDUES ARE MODELED IN TWO CONFORMATIONS. EIGHT *REMARK 3 SULFATE ANIONS (TWO WITH TWO-FOLD SYMMETRY) ARE PRESENT IN THE *REMARK 3 ASYMMETRIC UNIT. ONE OF THEM SHARES A SITE WITH THREE WATER *REMARK 3 MOLECULES. TWO ETHYLENE GLYCOL MOLECULES MODELED PER ONE *REMARK 3 PROTEIN MOLECULE. REFINEMENT CONCLUDED USING ONE CYCLE OF *REMARK 3 BLOCKED FULL-MATRIX LEAST-SQUARES ALGORITHM. *REMARK 4 *REMARK 4 1G6X 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 (2007-03-17) *REMARK 100 *REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . *REMARK 100 THE RCSB ID CODE IS RCSB012309. *REMARK 200 *REMARK 200 EXPERIMENTAL DETAILS *REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION *REMARK 200 DATE OF DATA COLLECTION : 07-JUL-1999 *REMARK 200 TEMPERATURE (KELVIN) : 100.0 *REMARK 200 PH : 7.50 *REMARK 200 NUMBER OF CRYSTALS USED : 1 *REMARK 200 *REMARK 200 SYNCHROTRON (Y/N) : Y *REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG *REMARK 200 BEAMLINE : X11 *REMARK 200 X-RAY GENERATOR MODEL : NULL *REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M *REMARK 200 WAVELENGTH OR RANGE (A) : 0.9090 *REMARK 200 MONOCHROMATOR : SI *REMARK 200 OPTICS : NULL *REMARK 200 *REMARK 200 DETECTOR TYPE : IMAGE PLATE *REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH *REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO *REMARK 200 DATA SCALING SOFTWARE : SCALEPACK *REMARK 200 *REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 47018 *REMARK 200 RESOLUTION RANGE HIGH (A) : 0.860 *REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 *REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 *REMARK 200 *REMARK 200 OVERALL. *REMARK 200 COMPLETENESS FOR RANGE (%) : 94.9 *REMARK 200 DATA REDUNDANCY : 17.300 *REMARK 200 R MERGE (I) : 0.03600 *REMARK 200 R SYM (I) : NULL *REMARK 200 FOR THE DATA SET : 54.1000 *REMARK 200 *REMARK 200 IN THE HIGHEST RESOLUTION SHELL. *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.86 *REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.90 *REMARK 200 COMPLETENESS FOR SHELL (%) : 88.6 *REMARK 200 DATA REDUNDANCY IN SHELL : 6.00 *REMARK 200 R MERGE FOR SHELL (I) : 0.48800 *REMARK 200 R SYM FOR SHELL (I) : NULL *REMARK 200 FOR SHELL : 3.610 *REMARK 200 *REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH *REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: EXISTING MODEL *REMARK 200 SOFTWARE USED: SHELX *REMARK 200 STARTING MODEL: 1QLQ *REMARK 200 *REMARK 200 REMARK: NULL *REMARK 280 *REMARK 280 CRYSTAL *REMARK 280 SOLVENT CONTENT, VS (%): 46.00 *REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.28 *REMARK 280 *REMARK 280 CRYSTALLIZATION CONDITIONS: 2% PEG 400, 2 M AMMONIUM SULFATE, *REMARK 280 0.1 M NA HEPES. A PROTEIN SAMPLE, LYOPHILIZED AFTER HPLC *REMARK 280 PURIFICATION FROM TFA/ACETONITRILE MIXTURE, WAS DISSOLVED IN *REMARK 280 WATER TO A CONCENTRATION OF 9 MG/2 UL DROPS OF THE PROTEIN *REMARK 280 SOLUTION WERE MIXED WITH 2 UL OF RESERVOIR SOLUTION CONTAINING *REMARK 280 2% PEG 400, 2 M AMMONIUM SULFATE AND 0.1 M NA HEPES, PH 7.5. *REMARK 280 THE HANGING DROPLETS WERE EQUILIBRATED AT 19 DEG C THROUGH THE *REMARK 280 GAS PHASE WITH THE RESERVOIR. PRISMATIC CRYSTALS MEASURING UP *REMARK 280 TO 0.4 MM GREW WITHIN 12 HOURS. FOR LOW-TEMPERATURE DATA *REMARK 280 COLLECTION (100 K), THE CRYSTAL WAS CRYOPROTECTED IN THE *REMARK 280 RESERVOIR SOLUTION SUPPLEMENTED BY 30 % ETHYLENE GLYCOL., *REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY *REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 *REMARK 290 *REMARK 290 SYMOP SYMMETRY *REMARK 290 NNNMMM OPERATOR *REMARK 290 1555 X,Y,Z *REMARK 290 2555 -X,-Y,1/2+Z *REMARK 290 3555 1/2-Y,1/2+X,3/4+Z *REMARK 290 4555 1/2+Y,1/2-X,1/4+Z *REMARK 290 5555 1/2-X,1/2+Y,3/4-Z *REMARK 290 6555 1/2+X,1/2-Y,1/4-Z *REMARK 290 7555 Y,X,-Z *REMARK 290 8555 -Y,-X,1/2-Z *REMARK 290 *REMARK 290 WHERE NNN -> OPERATOR NUMBER *REMARK 290 MMM -> TRANSLATION VECTOR *REMARK 290 *REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS *REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM *REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY *REMARK 290 RELATED MOLECULES. *REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 *REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 21.51750 *REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 25.94550 *REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 25.94550 *REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 32.27625 *REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 25.94550 *REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 25.94550 *REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 10.75875 *REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 25.94550 *REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 25.94550 *REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 32.27625 *REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 25.94550 *REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 25.94550 *REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 10.75875 *REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 *REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 *REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 *REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 *REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 21.51750 *REMARK 290 *REMARK 290 REMARK: NULL *REMARK 300 *REMARK 300 BIOMOLECULE: 1 *REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT *REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR *REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). *REMARK 350 *REMARK 350 GENERATING THE BIOMOLECULE *REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN *REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE *REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS *REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND *REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. *REMARK 350 *REMARK 350 BIOMOLECULE: 1 *REMARK 350 APPLY THE FOLLOWING TO CHAINS: A *REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 *REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 *REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 *REMARK 375 *REMARK 375 SPECIAL POSITION *REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS *REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL *REMARK 375 POSITIONS. *REMARK 375 *REMARK 375 ATOM RES CSSEQI *REMARK 375 S SO4 64 LIES ON A SPECIAL POSITION. *REMARK 375 S SO4 65 LIES ON A SPECIAL POSITION. *REMARK 375 HOH 121 LIES ON A SPECIAL POSITION. *REMARK 375 HOH 133 LIES ON A SPECIAL POSITION. *REMARK 375 HOH 164 LIES ON A SPECIAL POSITION. *REMARK 375 HOH 203 LIES ON A SPECIAL POSITION. *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT *REMARK 500 *REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. *REMARK 500 *REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI *REMARK 500 O HOH 200 O HOH 231 1.01 *REMARK 500 O HOH 215 O HOH 251 1.17 *REMARK 500 O HOH 202 O HOH 206 1.21 *REMARK 500 O HOH 165 O HOH 245 1.23 *REMARK 500 O HOH 182 O HOH 239 1.31 *REMARK 500 O HOH 205 O HOH 208 1.34 *REMARK 500 O HOH 242 O HOH 243 1.35 *REMARK 500 O HOH 185 O HOH 222 1.36 *REMARK 500 O HOH 164 O HOH 261 1.40 *REMARK 500 O HOH 175 O HOH 220 1.41 *REMARK 500 O HOH 197 O HOH 198 1.44 *REMARK 500 O HOH 150 O HOH 216 1.47 *REMARK 500 O HOH 159 O HOH 253 1.47 *REMARK 500 O HOH 156 O HOH 210 1.49 *REMARK 500 O HOH 185 O HOH 213 1.50 *REMARK 500 O HOH 185 O HOH 212 1.50 *REMARK 500 NH1 ARG A 53 O HOH 206 1.53 *REMARK 500 O HOH 111 O HOH 208 1.57 *REMARK 500 O HOH 212 O HOH 222 1.57 *REMARK 500 O HOH 208 O HOH 222 1.58 *REMARK 500 O HOH 181 O HOH 184 1.59 *REMARK 500 O HOH 192 O HOH 258 1.61 *REMARK 500 O HOH 184 O HOH 233 1.62 *REMARK 500 O HOH 191 O HOH 256 1.65 *REMARK 500 O HOH 193 O HOH 204 1.68 *REMARK 500 O HOH 111 O HOH 205 1.75 *REMARK 500 NH2 ARG A 17 O HOH 261 1.76 *REMARK 500 O HOH 213 O HOH 222 1.81 *REMARK 500 O HOH 228 O HOH 229 1.81 *REMARK 500 O HOH 181 O HOH 233 1.85 *REMARK 500 O HOH 190 O HOH 237 1.88 *REMARK 500 CD ARG A 53 O HOH 230 1.90 *REMARK 500 O HOH 225 O HOH 255 1.90 *REMARK 500 O HOH 151 O HOH 257 1.96 *REMARK 500 O HOH 200 O HOH 234 1.96 *REMARK 500 O HOH 231 O HOH 234 1.96 *REMARK 500 O HOH 177 O HOH 224 1.97 *REMARK 500 O HOH 179 O HOH 244 2.00 *REMARK 500 O HOH 137 O HOH 216 2.02 *REMARK 500 NH1 ARG A 17 O HOH 265 2.05 *REMARK 500 O HOH 224 O HOH 244 2.05 *REMARK 500 O HOH 198 O HOH 199 2.08 *REMARK 500 CD ARG A 53 O HOH 230 2.09 *REMARK 500 NH1 ARG A 53 O HOH 202 2.16 *REMARK 500 O HOH 135 O HOH 257 2.16 *REMARK 500 O HOH 138 O HOH 258 2.16 *REMARK 500 CG ARG A 53 O HOH 230 2.17 *REMARK 500 CZ ARG A 17 O HOH 265 2.19 *REMARK 500 NH2 ARG A 53 O HOH 207 2.19 *REMARK 500 O HOH 178 O HOH 244 2.19 *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: CLOSE CONTACTS *REMARK 500 *REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC *REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 *REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A *REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 *REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE *REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. *REMARK 500 *REMARK 500 DISTANCE CUTOFF: *REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS *REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS *REMARK 500 *REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE *REMARK 500 CZ ARG A 17 O HOH 262 7646 1.00 *REMARK 500 O HOH 197 O HOH 219 5655 1.02 *REMARK 500 NE ARG A 17 O HOH 262 7646 1.39 *REMARK 500 O HOH 163 O HOH 252 8666 1.45 *REMARK 500 O HOH 204 O HOH 252 8666 1.66 *REMARK 500 O HOH 238 O HOH 246 3644 1.68 *REMARK 500 NH2 ARG A 17 O HOH 262 7646 1.75 *REMARK 500 NH1 ARG A 17 O HOH 262 7646 1.82 *REMARK 500 NH1 ARG A 53 O HOH 249 8665 1.83 *REMARK 500 O HOH 196 O HOH 235 8665 1.87 *REMARK 500 OD1 ASP A 50 O HOH 249 8665 1.88 *REMARK 500 NH1 ARG A 15 O HOH 217 2755 1.89 *REMARK 500 NH2 ARG A 53 O HOH 249 8665 1.92 *REMARK 500 O HOH 261 O HOH 262 7646 1.99 *REMARK 500 O HOH 163 O HOH 253 8666 2.07 *REMARK 500 O HOH 202 O HOH 249 8665 2.07 *REMARK 500 CZ ARG A 53 O HOH 249 8665 2.12 *REMARK 500 NZ LYS A 26 O1 SO4 68 4565 2.17 *REMARK 500 O HOH 199 O HOH 235 8665 2.18 *REMARK 500 NH1 ARG A 39 O HOH 251 8666 2.19 *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 ARG A 39 CD - NE - CZ ANGL. DEV. = 21.4 DEGREES *REMARK 500 ALA A 58 C - N - CA ANGL. DEV. = 20.1 DEGREES *REMARK 500 *REMARK 500 GEOMETRY AND STEREOCHEMISTRY *REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS *REMARK 500 *REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH *REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED *REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND *REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. *REMARK 500 MODEL OMEGA *REMARK 500 GLY A 57 ALA A 58 145.63 *REMARK 525 *REMARK 525 SOLVENT *REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED *REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE *REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL *REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE *REMARK 525 NUMBER; I=INSERTION CODE): *REMARK 525 *REMARK 525 M RES CSSEQI *REMARK 525 HOH 219 DISTANCE = 5.59 ANGSTROMS *REMARK 525 HOH 228 DISTANCE = 5.89 ANGSTROMS *REMARK 525 HOH 229 DISTANCE = 6.11 ANGSTROMS *REMARK 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: 1QLQ RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT (THR 11 *REMARK 900 REPLACED BY ALA, PRO 13 REPLACED BY ALA, LYS 15 REPLACED BY *REMARK 900 ARG, MET 52 REPLACED BY LEU) *REMARK 900 RELATED ID: 4PTI RELATED DB: PDB *REMARK 900 TRYPSIN INHIBITOR *REMARK 900 RELATED ID: 5PTI RELATED DB: PDB *REMARK 900 TRYPSIN INHIBITOR (CRYSTAL FORM II) *REMARK 900 RELATED ID: 6PTI RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI, CRYSTAL FORM III) *REMARK 900 RELATED ID: 7PTI RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT (CYS 30 *REMARK 900 REPLACED BY ALA, CYS 51 REPLACED BY ALA) *REMARK 900 RELATED ID: 8PTI RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT (TYR 35 *REMARK 900 REPLACED BY GLY) *REMARK 900 RELATED ID: 9PTI RELATED DB: PDB *REMARK 900 BASIC PANCREATIC TRYPSIN INHIBITOR (MET 52 OXIDIZED) *REMARK 900 RELATED ID: 1AAL RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI, BASIC) MUTANT *REMARK 900 WITH CYS 30 REPLACED BY VAL AND CYS 51 REPLACED BY ALA *REMARK 900 RELATED ID: 1BPT RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT (TYR 23 *REMARK 900 REPLACED BY ALA) *REMARK 900 RELATED ID: 1BTI RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT WITH PHE *REMARK 900 22 REPLACED BY ALA *REMARK 900 RELATED ID: 1FAN RELATED DB: PDB *REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) MUTANT WITH PHE *REMARK 900 45 REPLACED BY ALA *DBREF 1G6X A 1 58 UNP P00974 BPT1_BOVIN 36 93 *SEQADV 1G6X ALA A 11 UNP P00974 THR 46 ENGINEERED *SEQADV 1G6X ALA A 13 UNP P00974 PRO 48 ENGINEERED *SEQADV 1G6X ARG A 15 UNP P00974 LYS 50 ENGINEERED *SEQADV 1G6X LEU A 52 UNP P00974 MET 87 ENGINEERED *SEQRES 1 A 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR ALA GLY ALA *SEQRES 2 A 58 CYS ARG ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS *SEQRES 3 A 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY GLY CYS ARG *SEQRES 4 A 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS LEU *SEQRES 5 A 58 ARG THR CYS GLY GLY ALA *HET SO4 61 5 *HET SO4 62 5 *HET SO4 63 5 *HET SO4 64 3 *HET SO4 65 3 *HET SO4 66 5 *HET SO4 68 5 *HET SO4 67 5 *HET EDO 81 4 *HET EDO 82 4 *HETNAM SO4 SULFATE ION *HETNAM EDO 1,2-ETHANEDIOL *HETSYN EDO ETHYLENE GLYCOL *FORMUL 2 SO4 8(O4 S 2-) *FORMUL 10 EDO 2(C2 H6 O2) *FORMUL 12 HOH *170(H2 O) *HELIX 1 1 PRO A 2 GLU A 7 5 6 *HELIX 2 2 SER A 47 GLY A 56 1 10 *SHEET 1 A 2 ILE A 18 ASN A 24 0 *SHEET 2 A 2 LEU A 29 TYR A 35 -1 O LEU A 29 N ASN A 24 *SSBOND 1 CYS A 5 CYS A 55 *SSBOND 2 CYS A 14 CYS A 38 *SSBOND 3 CYS A 30 CYS A 51 *CRYST1 51.891 51.891 43.035 90.00 90.00 90.00 P 43 21 2 8 *ORIGX1 1.000000 0.000000 0.000000 0.00000 *ORIGX2 0.000000 1.000000 0.000000 0.00000 *ORIGX3 0.000000 0.000000 1.000000 0.00000 *SCALE1 0.019271 0.000000 0.000000 0.00000 *SCALE2 0.000000 0.019271 0.000000 0.00000 *SCALE3 0.000000 0.000000 0.023237 0.00000 CUTOFF=9 SETUP LET GNORM=5 PDBOUT PL MOZYME NOOPT OPT-H PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) N( 1 ARG* 1) 38.39500000 +0 21.94800000 +0 7.64000000 +0 -0.2860 C( 2 ARG* 1) 39.22800100 +0 20.98900000 +0 8.28600000 +0 -0.1696 C( 3 ARG* 1) 38.42499900 +0 20.28500000 +0 9.37100000 +0 0.6099 O( 4 ARG* 1) 37.60300100 +0 20.90000000 +0 9.96500000 +0 -0.6514 C( 5 ARG 1) 40.70600100 +0 21.30800100 +0 8.53600000 +0 -0.2810 C( 6 ARG 1) 41.13600200 +0 21.42700000 +0 9.86300000 +0 -0.3288 C( 7 ARG 1) 42.37300100 +0 22.08499900 +0 10.33800000 +0 -0.0695 N( 8 ARG 1) 43.13100100 +0 22.44199900 +0 9.15300000 +0 -0.5900 C( 9 ARG 1) 43.05300100 +0 23.62100000 +0 8.57600000 +0 0.6034 N( 10 ARG 1) 42.32000000 +0 24.60000000 +0 8.96700000 +0 -0.6096 N( 11 ARG 1) 43.85400000 +0 23.69100000 +0 7.49200000 +0 -0.9346 N( 12 PRO* 2) 38.70399900 +0 19.00900100 +0 9.66200000 +0 -0.4352 C( 13 PRO* 2) 37.90100100 +0 18.30299900 +0 10.68900000 +0 0.0224 C( 14 PRO* 2) 38.07300200 +0 18.92000000 +0 12.06400000 +0 0.5564 O( 15 PRO* 2) 39.22499800 +0 19.22900000 +0 12.46500000 +0 -0.6824 C( 16 PRO 2) 38.40700100 +0 16.87800000 +0 10.64600000 +0 -0.2962 C( 17 PRO 2) 39.00000000 +0 16.74500100 +0 9.25800000 +0 -0.2779 C( 18 PRO 2) 39.63200000 +0 18.09000000 +0 8.99900000 +0 -0.0647 N( 19 ASP* 3) 36.99499900 +0 19.06699900 +0 12.79900000 +0 -0.5334 C( 20 ASP* 3) 37.07199900 +0 19.67700000 +0 14.10400000 +0 0.0210 C( 21 ASP* 3) 38.06100100 +0 18.96299900 +0 15.02700000 +0 0.5798 O( 22 ASP* 3) 38.75700000 +0 19.62999900 +0 15.82300000 +0 -0.6996 C( 23 ASP 3) 35.69500000 +0 19.69100000 +0 14.77900000 +0 -0.4282 C( 24 ASP 3) 34.75400200 +0 20.74200100 +0 14.17600000 +0 0.7912 O( 25 ASP 3) 35.15700100 +0 21.62900000 +0 13.42100000 +0 -0.7195 O( 26 ASP 3) 33.52700000 +0 20.61599900 +0 14.48900000 +0 -0.8685 N( 27 PHE* 4) 38.16600000 +0 17.64300000 +0 14.95400000 +0 -0.5455 C( 28 PHE* 4) 39.04299900 +0 16.97200000 +0 15.93900000 +0 0.0100 C( 29 PHE* 4) 40.52199900 +0 17.35199900 +0 15.72400000 +0 0.5840 O( 30 PHE* 4) 41.31300000 +0 17.17000000 +0 16.66400000 +0 -0.7046 C( 31 PHE 4) 38.85400000 +0 15.44600000 +0 15.91900000 +0 -0.3250 C( 32 PHE 4) 39.33599900 +0 14.73600000 +0 14.69600000 +0 -0.0357 C( 33 PHE 4) 40.69800200 +0 14.47800000 +0 14.50000000 +0 -0.1783 C( 34 PHE 4) 38.42599900 +0 14.22800000 +0 13.74900000 +0 -0.1634 C( 35 PHE 4) 41.11500200 +0 13.73700000 +0 13.40300000 +0 -0.1423 C( 36 PHE 4) 38.86000100 +0 13.47100000 +0 12.70000000 +0 -0.1589 C( 37 PHE 4) 40.19699900 +0 13.23700000 +0 12.50500000 +0 -0.1381 N( 38 CYS* 5) 40.88100100 +0 17.84499900 +0 14.55700000 +0 -0.5204 C( 39 CYS* 5) 42.22700100 +0 18.28700100 +0 14.25200000 +0 0.0124 C( 40 CYS* 5) 42.63499800 +0 19.54400100 +0 15.04300000 +0 0.5593 O( 41 CYS* 5) 43.81100100 +0 19.88500000 +0 15.07600000 +0 -0.6152 C( 42 CYS 5) 42.35200100 +0 18.63900000 +0 12.78900000 +0 -0.3877 S( 43 CYS 5) 42.05199800 +0 17.24900100 +0 11.66000000 +0 0.0177 N( 44 LEU* 6) 41.63800000 +0 20.25000000 +0 15.59800000 +0 -0.5592 C( 45 LEU* 6) 41.85599900 +0 21.49500100 +0 16.31100100 +0 0.0010 C( 46 LEU* 6) 42.08400000 +0 21.26300000 +0 17.80200000 +0 0.5522 O( 47 LEU* 6) 42.35200100 +0 22.19000100 +0 18.56300000 +0 -0.6237 C( 48 LEU 6) 40.65100100 +0 22.40900000 +0 16.12700100 +0 -0.3102 C( 49 LEU 6) 40.21500000 +0 22.64500000 +0 14.69900000 +0 -0.0565 C( 50 LEU 6) 39.01900100 +0 23.60500000 +0 14.68400000 +0 -0.4528 C( 51 LEU 6) 41.32000000 +0 23.18000000 +0 13.83400000 +0 -0.4535 N( 52 GLU* 7) 41.87699900 +0 20.03500000 +0 18.27899900 +0 -0.5154 C( 53 GLU* 7) 42.03699900 +0 19.73000000 +0 19.65700000 +0 -0.0136 C( 54 GLU* 7) 43.51100200 +0 19.64500000 +0 20.05999900 +0 0.5338 O( 55 GLU* 7) 44.35300100 +0 19.22900000 +0 19.23900000 +0 -0.6487 C( 56 GLU 7) 41.37300100 +0 18.38400100 +0 19.98000000 +0 -0.2691 C( 57 GLU 7) 39.87599900 +0 18.35400000 +0 19.70900000 +0 -0.4027 C( 58 GLU 7) 39.08400000 +0 19.19899900 +0 20.68700000 +0 0.7482 O( 59 GLU 7) 39.44500000 +0 19.26300000 +0 21.87200000 +0 -0.6908 O( 60 GLU 7) 38.08300000 +0 19.78000100 +0 20.26600100 +0 -0.6620 N( 61 PRO* 8) 43.84400200 +0 19.99399900 +0 21.28800000 +0 -0.4194 C( 62 PRO* 8) 45.19200100 +0 19.83900100 +0 21.74700000 +0 -0.0225 C( 63 PRO* 8) 45.61100000 +0 18.39300000 +0 21.78100000 +0 0.5946 O( 64 PRO* 8) 44.76499900 +0 17.49500100 +0 21.96400100 +0 -0.7304 C( 65 PRO 8) 45.16700000 +0 20.45000100 +0 23.16900100 +0 -0.2769 C( 66 PRO 8) 43.74399900 +0 20.20900000 +0 23.62500000 +0 -0.2791 C( 67 PRO 8) 42.95299900 +0 20.45599900 +0 22.37500000 +0 -0.0745 N( 68 PRO* 9) 46.90000200 +0 18.10199900 +0 21.65700000 +0 -0.4031 C( 69 PRO* 9) 47.36000100 +0 16.69800000 +0 21.76100000 +0 -0.0035 C( 70 PRO* 9) 47.10200100 +0 16.16300000 +0 23.15000000 +0 0.5776 O( 71 PRO* 9) 47.19500000 +0 16.90600000 +0 24.14200000 +0 -0.6349 C( 72 PRO 9) 48.83400000 +0 16.79200000 +0 21.41500100 +0 -0.2870 C( 73 PRO 9) 49.24100100 +0 18.20400000 +0 21.86200000 +0 -0.2698 C( 74 PRO 9) 48.00999800 +0 19.04200000 +0 21.52800000 +0 -0.0867 N( 75 TYR* 10) 46.84500100 +0 14.87600000 +0 23.22100100 +0 -0.5418 C( 76 TYR* 10) 46.41799900 +0 14.20700000 +0 24.45400000 +0 0.0017 C( 77 TYR* 10) 47.34299900 +0 13.01200000 +0 24.72900000 +0 0.5747 O( 78 TYR* 10) 47.23400100 +0 11.94800000 +0 24.10400000 +0 -0.6463 C( 79 TYR 10) 44.96799900 +0 13.79800000 +0 24.35199900 +0 -0.3063 C( 80 TYR 10) 44.43899900 +0 13.12000000 +0 25.58600000 +0 -0.0738 C( 81 TYR 10) 44.13900000 +0 13.85500000 +0 26.72100100 +0 -0.0931 C( 82 TYR 10) 44.25799900 +0 11.74500000 +0 25.68199900 +0 -0.0792 C( 83 TYR 10) 43.63700100 +0 13.27300000 +0 27.85899900 +0 -0.3018 C( 84 TYR 10) 43.75700000 +0 11.13500000 +0 26.80999900 +0 -0.2822 C( 85 TYR 10) 43.45700100 +0 11.92900000 +0 27.91400000 +0 0.2833 O( 86 TYR 10) 42.99200100 +0 11.24900000 +0 29.03500000 +0 -0.6599 N( 87 ALA* 11) 48.24800100 +0 13.18800000 +0 25.69400000 +0 -0.5570 C( 88 ALA* 11) 49.15700100 +0 12.11300000 +0 26.09199900 +0 0.0383 C( 89 ALA* 11) 48.40499900 +0 10.99500000 +0 26.83000000 +0 0.6119 O( 90 ALA* 11) 48.83100100 +0 9.84600000 +0 26.75799900 +0 -0.7061 C( 91 ALA 11) 50.29100000 +0 12.67600000 +0 26.91300000 +0 -0.4772 N( 92 GLY* 12) 47.42900100 +0 11.41200000 +0 27.62299900 +0 -0.4956 C( 93 GLY* 12) 46.75600100 +0 10.48100000 +0 28.53000100 +0 -0.1958 C( 94 GLY* 12) 47.56900000 +0 10.05200000 +0 29.70000100 +0 0.5876 O( 95 GLY* 12) 48.68299900 +0 10.55500000 +0 29.91700000 +0 -0.6777 N( 96 ALA* 13) 47.00700000 +0 9.14800000 +0 30.49600000 +0 -0.5373 C( 97 ALA* 13) 47.52100000 +0 8.79600000 +0 31.77599900 +0 0.0024 C( 98 ALA* 13) 48.51800200 +0 7.68200000 +0 31.81100100 +0 0.5602 O( 99 ALA* 13) 49.22700100 +0 7.49800000 +0 32.83599900 +0 -0.6524 C( 100 ALA 13) 46.33100100 +0 8.42000000 +0 32.71099900 +0 -0.4491 N( 101 CYS* 14) 48.60699800 +0 6.85700000 +0 30.76700000 +0 -0.4920 C( 102 CYS* 14) 49.48500100 +0 5.72900000 +0 30.79100000 +0 -0.0130 C( 103 CYS* 14) 50.93700000 +0 6.10000000 +0 30.61100000 +0 0.6322 O( 104 CYS* 14) 51.25799900 +0 7.20900000 +0 30.26100000 +0 -0.6977 C( 105 CYS 14) 48.97100100 +0 4.64900000 +0 29.82000000 +0 -0.3876 S( 106 CYS 14) 47.38200000 +0 3.91700000 +0 30.35700000 +0 0.0419 N( 107 ARG* 15) 51.82000000 +0 5.12600000 +0 30.87400100 +0 -0.5541 C( 108 ARG* 15) 53.19100200 +0 5.40700000 +0 31.10000000 +0 -0.0058 C( 109 ARG* 15) 54.12699900 +0 4.92700000 +0 30.00799900 +0 0.5631 O( 110 ARG* 15) 55.38100100 +0 5.06200000 +0 30.16200100 +0 -0.7409 C( 111 ARG 15) 53.63700100 +0 4.73900000 +0 32.42699800 +0 -0.2735 C( 112 ARG 15) 52.68199900 +0 5.22200000 +0 33.55300100 +0 -0.2941 C( 113 ARG 15) 53.13299900 +0 4.72800000 +0 34.91000000 +0 -0.0834 N( 114 ARG 15) 52.18199900 +0 4.89700000 +0 36.01100200 +0 -0.5667 C( 115 ARG 15) 52.41799900 +0 4.44400000 +0 37.24000200 +0 0.6016 N( 116 ARG 15) 53.56800100 +0 3.82800000 +0 37.45100000 +0 -0.7108 N( 117 ARG 15) 51.47700100 +0 4.66100000 +0 38.13499800 +0 -0.8305 N( 118 ALA* 16) 53.65300000 +0 4.66200000 +0 28.85100000 +0 -0.4401 C( 119 ALA* 16) 54.48099900 +0 4.38200000 +0 27.72200000 +0 0.0322 C( 120 ALA* 16) 55.03099800 +0 5.72300000 +0 27.12200000 +0 0.5421 O( 121 ALA* 16) 54.51100200 +0 6.85100000 +0 27.47900000 +0 -0.6807 C( 122 ALA 16) 53.76400000 +0 3.65800000 +0 26.63299900 +0 -0.4953 N( 123 ARG* 17) 56.03300100 +0 5.65000000 +0 26.31699900 +0 -0.4955 C( 124 ARG* 17) 56.57300200 +0 6.77200000 +0 25.56900000 +0 -0.0097 C( 125 ARG* 17) 56.54000100 +0 6.39500000 +0 24.07200100 +0 0.5307 O( 126 ARG* 17) 57.45900000 +0 5.74800000 +0 23.56900000 +0 -0.5589 C( 127 ARG 17) 57.94500000 +0 7.20400000 +0 26.00499900 +0 -0.3074 C( 128 ARG 17) 58.73700000 +0 8.23500000 +0 25.26899900 +0 -0.3120 C( 129 ARG 17) 59.41999800 +0 9.36900000 +0 25.97600000 +0 -0.0688 N( 130 ARG 17) 60.65100100 +0 9.73700000 +0 25.34700000 +0 -0.5793 C( 131 ARG 17) 61.15599800 +0 10.76700000 +0 24.72600000 +0 0.6219 N( 132 ARG 17) 60.61800000 +0 11.92700000 +0 24.43100000 +0 -0.6095 N( 133 ARG 17) 62.41600000 +0 10.65000000 +0 24.31100100 +0 -0.8917 N( 134 ILE* 18) 55.46799900 +0 6.76900000 +0 23.41500100 +0 -0.5391 C( 135 ILE* 18) 55.19900100 +0 6.39700000 +0 22.03000100 +0 -0.0187 C( 136 ILE* 18) 55.13499800 +0 7.67900000 +0 21.22100100 +0 0.5779 O( 137 ILE* 18) 54.34899900 +0 8.56700000 +0 21.52300100 +0 -0.6336 C( 138 ILE 18) 53.88200000 +0 5.64600000 +0 21.88600000 +0 -0.1171 C( 139 ILE 18) 53.82400100 +0 4.38000000 +0 22.76400000 +0 -0.2520 C( 140 ILE 18) 53.60200100 +0 5.27900000 +0 20.42700000 +0 -0.4773 C( 141 ILE 18) 52.45200000 +0 3.85400000 +0 23.00400000 +0 -0.4559 N( 142 ILE* 19) 55.98700000 +0 7.81800000 +0 20.21800000 +0 -0.5325 C( 143 ILE* 19) 56.01699800 +0 9.07900000 +0 19.45000100 +0 -0.0160 C( 144 ILE* 19) 54.85699800 +0 9.03000000 +0 18.43000000 +0 0.5809 O( 145 ILE* 19) 54.74200100 +0 8.10100000 +0 17.63800000 +0 -0.6973 C( 146 ILE 19) 57.36399800 +0 9.29100000 +0 18.76600100 +0 -0.1042 C( 147 ILE 19) 58.51200100 +0 9.19000000 +0 19.77599900 +0 -0.2594 C( 148 ILE 19) 57.32600000 +0 10.64200000 +0 18.05299900 +0 -0.4573 C( 149 ILE 19) 58.38800000 +0 10.01900000 +0 20.99300000 +0 -0.4485 N( 150 ARG* 20) 53.99800100 +0 10.04500000 +0 18.48399900 +0 -0.4865 C( 151 ARG* 20) 52.87099800 +0 10.19200000 +0 17.60199900 +0 -0.0115 C( 152 ARG* 20) 52.88900000 +0 11.62000000 +0 17.02800000 +0 0.5862 O( 153 ARG* 20) 53.66700000 +0 12.47600000 +0 17.45200000 +0 -0.6330 C( 154 ARG 20) 51.55500000 +0 9.90400000 +0 18.34400000 +0 -0.2908 C( 155 ARG 20) 51.43600100 +0 8.46700000 +0 18.80900000 +0 -0.2885 C( 156 ARG 20) 51.16700000 +0 7.49900000 +0 17.65500100 +0 -0.0748 N( 157 ARG 20) 51.00199900 +0 6.13500000 +0 18.07200100 +0 -0.5471 C( 158 ARG 20) 49.92900100 +0 5.59000000 +0 18.59499900 +0 0.6137 N( 159 ARG 20) 48.83800100 +0 6.29900000 +0 18.78599900 +0 -0.6148 N( 160 ARG 20) 49.99100100 +0 4.31400000 +0 18.96200000 +0 -0.6269 N( 161 TYR* 21) 51.99300000 +0 11.85100000 +0 16.05600000 +0 -0.5411 C( 162 TYR* 21) 51.84800000 +0 13.13900000 +0 15.42100000 +0 -0.0025 C( 163 TYR* 21) 50.49200100 +0 13.74400000 +0 15.75600000 +0 0.5728 O( 164 TYR* 21) 49.48199800 +0 13.02300000 +0 15.84600000 +0 -0.6703 C( 165 TYR 21) 51.97300000 +0 13.00600000 +0 13.87400000 +0 -0.2897 C( 166 TYR 21) 53.39500000 +0 12.65900000 +0 13.48000000 +0 -0.0548 C( 167 TYR 21) 53.88499800 +0 11.39100000 +0 13.62200000 +0 -0.1086 C( 168 TYR 21) 54.26599900 +0 13.66400000 +0 13.03800000 +0 -0.0843 C( 169 TYR 21) 55.20100000 +0 11.06000000 +0 13.29300000 +0 -0.2507 C( 170 TYR 21) 55.59000000 +0 13.36200000 +0 12.72900000 +0 -0.3138 C( 171 TYR 21) 56.04900000 +0 12.08300000 +0 12.86200000 +0 0.2700 O( 172 TYR 21) 57.34899900 +0 11.73200000 +0 12.59900000 +0 -0.4796 N( 173 PHE* 22) 50.45999900 +0 15.06700000 +0 15.85900000 +0 -0.5088 C( 174 PHE* 22) 49.21099900 +0 15.79700000 +0 15.98700000 +0 0.0071 C( 175 PHE* 22) 49.27199900 +0 17.01600100 +0 15.06300000 +0 0.5757 O( 176 PHE* 22) 50.36000100 +0 17.55699900 +0 14.80700000 +0 -0.6665 C( 177 PHE 22) 48.91600000 +0 16.24600000 +0 17.43000000 +0 -0.3156 C( 178 PHE 22) 49.74100100 +0 17.41900100 +0 17.91799900 +0 -0.0095 C( 179 PHE 22) 51.08100100 +0 17.28900000 +0 18.26199900 +0 -0.1651 C( 180 PHE 22) 49.17200100 +0 18.68400000 +0 18.00700000 +0 -0.1631 C( 181 PHE 22) 51.83800100 +0 18.36500000 +0 18.68899900 +0 -0.1554 C( 182 PHE 22) 49.91099900 +0 19.77400000 +0 18.42700000 +0 -0.1481 C( 183 PHE 22) 51.25600100 +0 19.63100100 +0 18.76800000 +0 -0.1516 N( 184 TYR* 23) 48.09999800 +0 17.45999900 +0 14.61700000 +0 -0.5367 C( 185 TYR* 23) 48.01699800 +0 18.68700000 +0 13.86900000 +0 0.0049 C( 186 TYR* 23) 47.98400100 +0 19.87299900 +0 14.81900000 +0 0.5754 O( 187 TYR* 23) 47.09899900 +0 19.94300100 +0 15.68900000 +0 -0.6677 C( 188 TYR 23) 46.77100000 +0 18.67200100 +0 12.97300000 +0 -0.2945 C( 189 TYR 23) 46.68999900 +0 19.91000000 +0 12.10400000 +0 -0.1059 C( 190 TYR 23) 47.56000100 +0 20.08000000 +0 11.03000000 +0 -0.1014 C( 191 TYR 23) 45.75700000 +0 20.90300000 +0 12.35300000 +0 -0.1005 C( 192 TYR 23) 47.50099900 +0 21.21200000 +0 10.24300000 +0 -0.2552 C( 193 TYR 23) 45.71099900 +0 22.03800000 +0 11.54800000 +0 -0.3036 C( 194 TYR 23) 46.57600000 +0 22.18700000 +0 10.49000000 +0 0.3341 O( 195 TYR 23) 46.55799900 +0 23.31699900 +0 9.71100000 +0 -0.5426 N( 196 ASN* 24) 48.93700000 +0 20.77400000 +0 14.66800000 +0 -0.5205 C( 197 ASN* 24) 49.03400000 +0 22.04000100 +0 15.41000000 +0 0.0231 C( 198 ASN* 24) 48.39600000 +0 23.09499900 +0 14.56400000 +0 0.5983 O( 199 ASN* 24) 48.97800100 +0 23.52500000 +0 13.55700000 +0 -0.6449 C( 200 ASN 24) 50.48099900 +0 22.33400000 +0 15.73600000 +0 -0.3892 C( 201 ASN 24) 50.65900000 +0 23.62200000 +0 16.49099900 +0 0.6152 O( 202 ASN 24) 49.82600000 +0 24.56600000 +0 16.33200100 +0 -0.7132 N( 203 ASN 24) 51.70000100 +0 23.72200000 +0 17.26400000 +0 -0.6034 N( 204 ALA* 25) 47.15100100 +0 23.50099900 +0 14.89800000 +0 -0.5441 C( 205 ALA* 25) 46.39400100 +0 24.33099900 +0 14.02500000 +0 0.0181 C( 206 ALA* 25) 46.87200200 +0 25.77000000 +0 14.01000000 +0 0.5706 O( 207 ALA* 25) 46.73700000 +0 26.44100000 +0 12.99900000 +0 -0.6489 C( 208 ALA 25) 44.89799900 +0 24.27700000 +0 14.39600000 +0 -0.4547 N( 209 LYS* 26) 47.50199900 +0 26.24500100 +0 15.07000000 +0 -0.5535 C( 210 LYS* 26) 48.14400100 +0 27.58000000 +0 15.06800000 +0 0.0100 C( 211 LYS* 26) 49.29600100 +0 27.59199900 +0 14.14000000 +0 0.5570 O( 212 LYS* 26) 49.48700000 +0 28.52800000 +0 13.31100000 +0 -0.6042 C( 213 LYS 26) 48.56399900 +0 27.90500100 +0 16.47900000 +0 -0.3131 C( 214 LYS 26) 49.41400100 +0 29.28000100 +0 16.43000000 +0 -0.2610 C( 215 LYS 26) 50.12799800 +0 29.76300000 +0 17.68800000 +0 -0.3246 C( 216 LYS 26) 50.77000000 +0 31.10000000 +0 17.66300000 +0 -0.1069 N( 217 LYS 26) 52.02399800 +0 31.15099900 +0 16.87100000 +0 -0.6356 N( 218 ALA* 27) 50.17400000 +0 26.56399900 +0 14.21300000 +0 -0.5824 C( 219 ALA* 27) 51.37099800 +0 26.46699900 +0 13.35200000 +0 0.0343 C( 220 ALA* 27) 51.01800200 +0 26.05699900 +0 11.91200000 +0 0.5448 O( 221 ALA* 27) 51.75700000 +0 26.34900100 +0 10.95000000 +0 -0.6138 C( 222 ALA 27) 52.35400000 +0 25.50799900 +0 13.95600000 +0 -0.4823 N( 223 GLY* 28) 49.91000000 +0 25.36100000 +0 11.70800000 +0 -0.5129 C( 224 GLY* 28) 49.57199900 +0 24.77199900 +0 10.43200000 +0 -0.1673 C( 225 GLY* 28) 50.47200000 +0 23.62599900 +0 10.01300000 +0 0.5585 O( 226 GLY* 28) 50.72200000 +0 23.51300000 +0 8.82200000 +0 -0.5806 N( 227 LEU* 29) 50.79299900 +0 22.73800100 +0 10.91200000 +0 -0.5438 C( 228 LEU* 29) 51.48899800 +0 21.56100100 +0 10.36000000 +0 0.0094 C( 229 LEU* 29) 51.43000000 +0 20.53700100 +0 11.48100000 +0 0.5752 O( 230 LEU* 29) 50.99300000 +0 20.78900000 +0 12.59700000 +0 -0.6462 C( 231 LEU 29) 52.87500000 +0 21.88900000 +0 9.81900000 +0 -0.3286 C( 232 LEU 29) 53.77199900 +0 22.78400000 +0 10.56100000 +0 -0.0441 C( 233 LEU 29) 54.15100100 +0 22.16400000 +0 11.92600000 +0 -0.4671 C( 234 LEU 29) 55.07099900 +0 23.11000100 +0 9.85100000 +0 -0.4627 N( 235 CYS* 30) 51.88999900 +0 19.38100100 +0 11.16900000 +0 -0.5023 C( 236 CYS* 30) 51.87500000 +0 18.24600000 +0 12.05700000 +0 -0.0222 C( 237 CYS* 30) 53.19900100 +0 18.14500000 +0 12.79400000 +0 0.5329 O( 238 CYS* 30) 54.27600100 +0 18.19500000 +0 12.20000000 +0 -0.5887 C( 239 CYS 30) 51.59000000 +0 16.95100000 +0 11.28400000 +0 -0.3536 S( 240 CYS 30) 49.82199900 +0 16.91400000 +0 10.71600000 +0 -0.0063 N( 241 GLN* 31) 53.11100000 +0 17.99000000 +0 14.09600000 +0 -0.5267 C( 242 GLN* 31) 54.23600000 +0 17.95000100 +0 15.01600000 +0 -0.0083 C( 243 GLN* 31) 54.21400100 +0 16.65900000 +0 15.80800000 +0 0.5858 O( 244 GLN* 31) 53.17800100 +0 16.00499900 +0 15.93400000 +0 -0.6606 C( 245 GLN 31) 54.23400100 +0 19.15399900 +0 15.93800000 +0 -0.2843 C( 246 GLN 31) 54.40100100 +0 20.46100000 +0 15.17900000 +0 -0.3593 C( 247 GLN 31) 54.26699800 +0 21.68700000 +0 16.06600000 +0 0.6242 O( 248 GLN 31) 53.64199800 +0 21.62700100 +0 17.11400000 +0 -0.7093 N( 249 GLN 31) 54.79499800 +0 22.78400000 +0 15.65200000 +0 -0.5969 N( 250 THR* 32) 55.36200000 +0 16.28400000 +0 16.41000000 +0 -0.5448 C( 251 THR* 32) 55.40200000 +0 15.12600000 +0 17.24900100 +0 -0.0576 C( 252 THR* 32) 55.01599900 +0 15.43900000 +0 18.68300100 +0 0.6025 O( 253 THR* 32) 55.16999800 +0 16.55900000 +0 19.19199900 +0 -0.6668 C( 254 THR 32) 56.81200000 +0 14.45900000 +0 17.23800100 +0 0.2057 O( 255 THR 32) 57.74059800 +0 15.44723700 +0 17.68225600 +0 -0.6859 C( 256 THR 32) 57.18299900 +0 13.99800000 +0 15.83300000 +0 -0.5030 N( 257 PHE* 33) 54.52700000 +0 14.39900000 +0 19.37200000 +0 -0.5330 C( 258 PHE* 33) 54.29299900 +0 14.45800000 +0 20.79500000 +0 0.0048 C( 259 PHE* 33) 54.44400000 +0 13.03700000 +0 21.34199900 +0 0.5990 O( 260 PHE* 33) 54.44100200 +0 12.06600000 +0 20.61500000 +0 -0.6349 C( 261 PHE 33) 52.92599900 +0 15.04500000 +0 21.16600000 +0 -0.3174 C( 262 PHE 33) 51.72600200 +0 14.14100000 +0 20.98500100 +0 0.0096 C( 263 PHE 33) 51.24200100 +0 13.85800000 +0 19.72400100 +0 -0.1731 C( 264 PHE 33) 51.07199900 +0 13.59100000 +0 22.08099900 +0 -0.1657 C( 265 PHE 33) 50.11700100 +0 13.07000000 +0 19.57000000 +0 -0.1560 C( 266 PHE 33) 49.94900100 +0 12.81900000 +0 21.90000000 +0 -0.1519 C( 267 PHE 33) 49.44800200 +0 12.56700000 +0 20.64900000 +0 -0.1683 N( 268 VAL* 34) 54.57600000 +0 12.95000000 +0 22.69199900 +0 -0.5641 C( 269 VAL* 34) 54.70299900 +0 11.68800000 +0 23.37999900 +0 -0.0298 C( 270 VAL* 34) 53.34899900 +0 11.28700000 +0 23.88200000 +0 0.5923 O( 271 VAL* 34) 52.73199800 +0 11.90200000 +0 24.72400100 +0 -0.5949 C( 272 VAL 34) 55.76300000 +0 11.73200000 +0 24.47800100 +0 -0.0775 C( 273 VAL 34) 55.86399800 +0 10.34900000 +0 25.13299900 +0 -0.4663 C( 274 VAL 34) 57.08700200 +0 12.16000000 +0 23.92799900 +0 -0.4601 N( 275 TYR* 35) 52.87699900 +0 10.09800000 +0 23.39100100 +0 -0.5812 C( 276 TYR* 35) 51.63399900 +0 9.47100000 +0 23.77599900 +0 0.0360 C( 277 TYR* 35) 51.90300000 +0 8.34800000 +0 24.76800000 +0 0.5901 O( 278 TYR* 35) 52.83499900 +0 7.58800000 +0 24.61200000 +0 -0.6124 C( 279 TYR 35) 50.93199900 +0 8.96500000 +0 22.51100000 +0 -0.3112 C( 280 TYR 35) 49.74900100 +0 8.08900000 +0 22.72699900 +0 -0.0962 C( 281 TYR 35) 48.63999900 +0 8.51400000 +0 23.47800100 +0 -0.1020 C( 282 TYR 35) 49.67800100 +0 6.80200000 +0 22.17000000 +0 -0.1301 C( 283 TYR 35) 47.55400100 +0 7.66900000 +0 23.66799900 +0 -0.2771 C( 284 TYR 35) 48.61399800 +0 5.98100000 +0 22.36100000 +0 -0.3129 C( 285 TYR 35) 47.53500000 +0 6.41000000 +0 23.12200000 +0 0.3005 O( 286 TYR 35) 46.44500000 +0 5.59300000 +0 23.33799900 +0 -0.5375 N( 287 GLY* 36) 51.04299900 +0 8.26700000 +0 25.81900000 +0 -0.5611 C( 288 GLY* 36) 51.28500000 +0 7.31900000 +0 26.86899900 +0 -0.1919 C( 289 GLY* 36) 50.76699800 +0 5.96300000 +0 26.68700000 +0 0.5928 O( 290 GLY* 36) 51.00000000 +0 5.05600000 +0 27.53400000 +0 -0.6553 N( 291 GLY* 37) 50.02700000 +0 5.69000000 +0 25.59499900 +0 -0.5342 C( 292 GLY* 37) 49.57500100 +0 4.38200000 +0 25.24700000 +0 -0.1979 C( 293 GLY* 37) 48.19100200 +0 3.98900000 +0 25.59900100 +0 0.6042 O( 294 GLY* 37) 47.81000100 +0 2.88200000 +0 25.26300000 +0 -0.6868 N( 295 CYS* 38) 47.41500100 +0 4.84400000 +0 26.21999900 +0 -0.5024 C( 296 CYS* 38) 46.00600100 +0 4.56900000 +0 26.45200000 +0 -0.0003 C( 297 CYS* 38) 45.17300000 +0 5.81100000 +0 26.14900000 +0 0.5806 O( 298 CYS* 38) 45.59100000 +0 6.93500000 +0 26.34400000 +0 -0.6352 C( 299 CYS 38) 45.70600100 +0 4.36600000 +0 27.97500000 +0 -0.4122 S( 300 CYS 38) 46.68800000 +0 3.09000000 +0 28.83700000 +0 0.0482 N( 301 ARG* 39) 43.93100000 +0 5.57000000 +0 25.74399900 +0 -0.5316 C( 302 ARG* 39) 42.90599800 +0 6.57100000 +0 25.67499900 +0 -0.0225 C( 303 ARG* 39) 43.18000000 +0 7.64000000 +0 24.59300000 +0 0.5906 O( 304 ARG* 39) 42.77899900 +0 8.79100000 +0 24.71999900 +0 -0.6645 C( 305 ARG 39) 42.58599900 +0 7.22500000 +0 27.04500000 +0 -0.2691 C( 306 ARG 39) 41.77600100 +0 6.14000000 +0 27.80900000 +0 -0.3152 C( 307 ARG 39) 41.36800000 +0 6.66700000 +0 29.15700000 +0 -0.0530 N( 308 ARG 39) 40.66899900 +0 5.69800000 +0 29.96999900 +0 -0.5671 C( 309 ARG 39) 40.52800000 +0 4.39500000 +0 29.96299900 +0 0.5954 N( 310 ARG 39) 41.04499800 +0 3.53500000 +0 29.10199900 +0 -0.7065 N( 311 ARG 39) 39.78099800 +0 3.85900000 +0 30.92600100 +0 -0.8207 N( 312 ALA* 40) 43.81300000 +0 7.23300000 +0 23.50700000 +0 -0.5271 C( 313 ALA* 40) 44.07600000 +0 8.14100000 +0 22.41000000 +0 0.0198 C( 314 ALA* 40) 42.81000100 +0 8.87300000 +0 21.97800100 +0 0.5959 O( 315 ALA* 40) 41.76499900 +0 8.26100000 +0 21.79400100 +0 -0.6259 C( 316 ALA 40) 44.60800200 +0 7.36100000 +0 21.20100000 +0 -0.4705 N( 317 LYS* 41) 42.99800100 +0 10.15500000 +0 21.68100000 +0 -0.5277 C( 318 LYS* 41) 42.02000000 +0 10.94400000 +0 20.99900100 +0 -0.0201 C( 319 LYS* 41) 42.34100000 +0 10.94900000 +0 19.50600100 +0 0.5778 O( 320 LYS* 41) 43.27600100 +0 10.30000000 +0 19.05999900 +0 -0.6398 C( 321 LYS 41) 41.89400100 +0 12.33100000 +0 21.60100000 +0 -0.2983 C( 322 LYS 41) 41.43199900 +0 12.22500000 +0 23.06699900 +0 -0.2454 C( 323 LYS 41) 41.18100000 +0 13.57300000 +0 23.69300100 +0 -0.3178 C( 324 LYS 41) 40.83499900 +0 13.49600000 +0 25.14699900 +0 -0.1344 N( 325 LYS 41) 39.62799800 +0 12.71400000 +0 25.50300000 +0 -0.6744 N( 326 ARG* 42) 41.52100000 +0 11.64600000 +0 18.69800000 +0 -0.5739 C( 327 ARG* 42) 41.63000100 +0 11.47500000 +0 17.25000000 +0 0.0113 C( 328 ARG* 42) 42.80099900 +0 12.25700000 +0 16.63500000 +0 0.5747 O( 329 ARG* 42) 43.30600000 +0 11.84100000 +0 15.59300000 +0 -0.6518 C( 330 ARG 42) 40.32899900 +0 11.82600000 +0 16.56300000 +0 -0.3115 C( 331 ARG 42) 39.24399900 +0 10.79700000 +0 16.88299900 +0 -0.2824 C( 332 ARG 42) 37.88600200 +0 11.19000000 +0 16.31500100 +0 -0.0911 N( 333 ARG 42) 37.37200200 +0 12.33700000 +0 17.03900000 +0 -0.6150 C( 334 ARG 42) 36.21799900 +0 12.90000000 +0 16.71400100 +0 0.5756 N( 335 ARG 42) 35.49000200 +0 12.45100000 +0 15.69200000 +0 -0.6446 N( 336 ARG 42) 35.77600100 +0 13.93100000 +0 17.40300000 +0 -0.8303 N( 337 ASN* 43) 43.22399900 +0 13.36100000 +0 17.26499900 +0 -0.5538 C( 338 ASN* 43) 44.36299900 +0 14.14500000 +0 16.74000000 +0 0.0229 C( 339 ASN* 43) 45.66899900 +0 13.49500000 +0 17.25000000 +0 0.5892 O( 340 ASN* 43) 46.40200000 +0 14.02800000 +0 18.07500100 +0 -0.5968 C( 341 ASN 43) 44.25299800 +0 15.58700000 +0 17.17200100 +0 -0.3907 C( 342 ASN 43) 45.20299900 +0 16.49099900 +0 16.42400000 +0 0.6279 O( 343 ASN 43) 45.80699900 +0 16.07799900 +0 15.42300000 +0 -0.6668 N( 344 ASN 43) 45.33000200 +0 17.73800100 +0 16.88200000 +0 -0.6271 N( 345 ASN* 44) 45.88999900 +0 12.27600000 +0 16.71400100 +0 -0.5808 C( 346 ASN* 44) 46.95299900 +0 11.40000000 +0 17.19400000 +0 0.0394 C( 347 ASN* 44) 47.15499900 +0 10.38400000 +0 16.06300000 +0 0.5958 O( 348 ASN* 44) 46.25700000 +0 9.55800000 +0 15.80900000 +0 -0.7007 C( 349 ASN 44) 46.51400000 +0 10.72000000 +0 18.49900100 +0 -0.3986 C( 350 ASN 44) 47.48700000 +0 9.65500000 +0 18.98200000 +0 0.6263 O( 351 ASN 44) 48.20900000 +0 9.04600000 +0 18.20000100 +0 -0.6832 N( 352 ASN 44) 47.42200100 +0 9.39700000 +0 20.27800000 +0 -0.6319 N( 353 PHE* 45) 48.24900100 +0 10.53800000 +0 15.34300000 +0 -0.4904 C( 354 PHE* 45) 48.50799900 +0 9.78900000 +0 14.12200000 +0 -0.0122 C( 355 PHE* 45) 49.83400000 +0 9.07900000 +0 14.22500000 +0 0.5813 O( 356 PHE* 45) 50.77899900 +0 9.51800000 +0 14.90300000 +0 -0.6504 C( 357 PHE 45) 48.55199800 +0 10.74800000 +0 12.91500000 +0 -0.3079 C( 358 PHE 45) 47.27000000 +0 11.50400000 +0 12.70400000 +0 -0.0085 C( 359 PHE 45) 46.28500000 +0 10.96500000 +0 11.89300000 +0 -0.1816 C( 360 PHE 45) 47.06000100 +0 12.73100000 +0 13.31200000 +0 -0.1911 C( 361 PHE 45) 45.08400000 +0 11.67400000 +0 11.67500000 +0 -0.1450 C( 362 PHE 45) 45.87900200 +0 13.43500000 +0 13.09000000 +0 -0.1329 C( 363 PHE 45) 44.90000200 +0 12.89300000 +0 12.28800000 +0 -0.1546 N( 364 LYS* 46) 49.95900000 +0 7.97000000 +0 13.48200000 +0 -0.5666 C( 365 LYS* 46) 51.18199900 +0 7.17800000 +0 13.47800000 +0 0.0162 C( 366 LYS* 46) 52.24200100 +0 7.73600000 +0 12.54000000 +0 0.5602 O( 367 LYS* 46) 53.40000200 +0 7.30300000 +0 12.62300000 +0 -0.6251 C( 368 LYS 46) 50.87699900 +0 5.73200000 +0 13.17000000 +0 -0.3005 C( 369 LYS 46) 50.09299900 +0 5.12800000 +0 14.46200000 +0 -0.2492 C( 370 LYS 46) 49.04800000 +0 4.02400000 +0 14.13300000 +0 -0.2980 C( 371 LYS 46) 48.02299900 +0 3.61700000 +0 15.20800000 +0 -0.1121 N( 372 LYS 46) 47.24200100 +0 2.35200000 +0 14.83800000 +0 -0.6614 N( 373 SER* 47) 51.87900200 +0 8.67500000 +0 11.66600000 +0 -0.5107 C( 374 SER* 47) 52.82899900 +0 9.23600000 +0 10.71300000 +0 -0.0639 C( 375 SER* 47) 52.43999900 +0 10.66000000 +0 10.41400000 +0 0.5829 O( 376 SER* 47) 51.26400000 +0 11.06800000 +0 10.50200000 +0 -0.6256 C( 377 SER 47) 52.87099800 +0 8.44800000 +0 9.42300000 +0 0.0042 O( 378 SER 47) 51.65750100 +0 8.56133900 +0 8.68100400 +0 -0.6651 N( 379 ALA* 48) 53.42800100 +0 11.42400000 +0 9.95300000 +0 -0.5567 C( 380 ALA* 48) 53.16799900 +0 12.76300000 +0 9.45100000 +0 0.0274 C( 381 ALA* 48) 52.23300200 +0 12.72200000 +0 8.26100000 +0 0.5631 O( 382 ALA* 48) 51.36800000 +0 13.59700000 +0 8.12100000 +0 -0.6338 C( 383 ALA 48) 54.49499900 +0 13.45700000 +0 9.10600000 +0 -0.4612 N( 384 GLU* 49) 52.40700100 +0 11.75600000 +0 7.35800000 +0 -0.5391 C( 385 GLU* 49) 51.57199900 +0 11.67500000 +0 6.18300000 +0 -0.0064 C( 386 GLU* 49) 50.11899900 +0 11.53000000 +0 6.55100000 +0 0.5778 O( 387 GLU* 49) 49.24800100 +0 12.18400000 +0 5.97400000 +0 -0.6114 C( 388 GLU 49) 52.01200100 +0 10.50300000 +0 5.30100000 +0 -0.2783 C( 389 GLU 49) 51.19300100 +0 10.44200000 +0 4.00700000 +0 -0.3324 C( 390 GLU 49) 51.69599900 +0 9.38200000 +0 3.02700000 +0 0.7133 O( 391 GLU 49) 52.25799900 +0 8.37100000 +0 3.47300000 +0 -0.6864 O( 392 GLU 49) 51.53099800 +0 9.59100000 +0 1.84200000 +0 -0.4602 N( 393 ASP* 50) 49.80600000 +0 10.62700000 +0 7.49700000 +0 -0.5636 C( 394 ASP* 50) 48.41099900 +0 10.40200000 +0 7.84800000 +0 0.0522 C( 395 ASP* 50) 47.82500100 +0 11.68400000 +0 8.49900000 +0 0.5734 O( 396 ASP* 50) 46.68899900 +0 12.05600000 +0 8.23600000 +0 -0.6223 C( 397 ASP 50) 48.26900100 +0 9.23000000 +0 8.78000000 +0 -0.3973 C( 398 ASP 50) 48.39799900 +0 7.87100000 +0 8.28400000 +0 0.7047 O( 399 ASP 50) 48.42400000 +0 7.78600000 +0 7.04200000 +0 -0.6337 O( 400 ASP 50) 48.42699800 +0 6.91700000 +0 9.08300000 +0 -0.5175 N( 401 CYS* 51) 48.62300100 +0 12.31300000 +0 9.35800000 +0 -0.5504 C( 402 CYS* 51) 48.18800000 +0 13.54700000 +0 9.99100000 +0 0.0056 C( 403 CYS* 51) 47.87699900 +0 14.61100000 +0 8.96600000 +0 0.5688 O( 404 CYS* 51) 46.83300000 +0 15.28600000 +0 9.03400000 +0 -0.6378 C( 405 CYS 51) 49.28599900 +0 13.96900000 +0 10.97000000 +0 -0.4092 S( 406 CYS 51) 48.94400000 +0 15.47100000 +0 11.89300000 +0 0.0689 N( 407 LEU* 52) 48.77800000 +0 14.81500000 +0 8.00700000 +0 -0.5443 C( 408 LEU* 52) 48.60400000 +0 15.88000000 +0 7.02700000 +0 0.0091 C( 409 LEU* 52) 47.44599900 +0 15.54900000 +0 6.08300000 +0 0.5540 O( 410 LEU* 52) 46.68600100 +0 16.45599900 +0 5.69000000 +0 -0.6136 C( 411 LEU 52) 49.88499800 +0 16.09700000 +0 6.25500000 +0 -0.3192 C( 412 LEU 52) 50.95399900 +0 16.82200100 +0 7.09400000 +0 -0.0615 C( 413 LEU 52) 52.31399900 +0 16.56100100 +0 6.42200000 +0 -0.4558 C( 414 LEU 52) 50.68600100 +0 18.28200000 +0 7.28700000 +0 -0.4455 N( 415 UNK* 53) 47.32000000 +0 14.28700000 +0 5.64800000 +0 -0.5512 C( 416 UNK* 53) 46.20399900 +0 13.91200000 +0 4.77700000 +0 0.0106 C( 417 UNK* 53) 44.86399800 +0 14.21800000 +0 5.44000000 +0 0.5917 O( 418 UNK* 53) 43.91500100 +0 14.64800000 +0 4.79100000 +0 -0.6406 C( 419 UNK 53) 46.26900100 +0 12.41600000 +0 4.40200000 +0 -0.3026 C( 420 UNK 53) 45.18999900 +0 11.89400000 +0 3.52200000 +0 -0.3050 C( 421 UNK 53) 45.25799900 +0 10.41100000 +0 3.24000000 +0 -0.0556 N( 422 UNK 53) 46.55899800 +0 9.99800000 +0 2.66600000 +0 -0.5484 C( 423 UNK 53) 47.06499900 +0 8.77100000 +0 2.65500000 +0 0.5444 N( 424 UNK 53) 46.41400100 +0 7.70200000 +0 3.15700000 +0 -0.4504 N( 425 UNK 53) 48.28599900 +0 8.66700000 +0 2.08700000 +0 -0.7996 N( 426 THR* 54) 44.77999900 +0 13.94400000 +0 6.74900000 +0 -0.5365 C( 427 THR* 54) 43.53699900 +0 14.11000000 +0 7.44800000 +0 -0.0992 C( 428 THR* 54) 43.22000100 +0 15.56800000 +0 7.78100000 +0 0.5769 O( 429 THR* 54) 42.11999900 +0 16.03400000 +0 7.63700000 +0 -0.5425 C( 430 THR 54) 43.54600100 +0 13.22700000 +0 8.70600000 +0 0.1768 O( 431 THR 54) 43.77448000 +0 11.85979000 +0 8.36219900 +0 -0.6216 C( 432 THR 54) 42.24399900 +0 13.35300000 +0 9.47700000 +0 -0.4861 N( 433 CYS* 55) 44.26100200 +0 16.26000000 +0 8.28000000 +0 -0.5833 C( 434 CYS* 55) 44.11000100 +0 17.54400100 +0 8.95400000 +0 0.0128 C( 435 CYS* 55) 44.67499900 +0 18.74399900 +0 8.24200000 +0 0.5557 O( 436 CYS* 55) 44.40599800 +0 19.86899900 +0 8.66200000 +0 -0.6122 C( 437 CYS 55) 44.75000000 +0 17.49900100 +0 10.34300000 +0 -0.3651 S( 438 CYS 55) 43.90100100 +0 16.38800000 +0 11.52200000 +0 -0.0035 N( 439 GLY* 56) 45.43999900 +0 18.58600000 +0 7.14400000 +0 -0.5468 C( 440 GLY* 56) 46.04999900 +0 19.79800000 +0 6.60400000 +0 -0.1563 C( 441 GLY* 56) 45.16000000 +0 20.64800100 +0 5.71500000 +0 0.6009 O( 442 GLY* 56) 45.43800000 +0 21.85500000 +0 5.64400000 +0 -0.6845 N( 443 GLY* 57) 44.13999900 +0 20.07500100 +0 5.07300000 +0 -0.5112 C( 444 GLY* 57) 43.35200100 +0 20.89399900 +0 4.07600000 +0 -0.1847 C( 445 GLY* 57) 42.50700000 +0 21.85800000 +0 4.87100000 +0 0.5907 O( 446 GLY* 57) 42.01699800 +0 21.57700000 +0 5.96000000 +0 -0.6158 N( 447 ALA* 58) 42.41700000 +0 23.01800000 +0 4.21000000 +0 -0.5500 C( 448 ALA* 58) 41.57199900 +0 24.05299900 +0 4.76400000 +0 -0.0329 C( 449 ALA* 58) 40.19800200 +0 23.49200100 +0 5.20000000 +0 0.7619 O( 450 ALA* 58) 39.82600000 +0 22.47400100 +0 4.58300000 +0 -0.7904 C( 451 ALA 58) 41.33700200 +0 25.25300000 +0 3.84000000 +0 -0.4512 O( 452 ALA 58) 39.45299900 +0 23.99200100 +0 6.08500000 +0 -0.7846 S( 453 SO4 59) 38.86841377 +0 14.55562330 +0 20.16219130 +0 2.8197 O( 454 SO4 59) 38.72404883 +0 13.26964270 +0 20.91843970 +0 -1.0746 O( 455 SO4 59) 39.97386929 +0 15.46161820 +0 20.54971730 +0 -1.0537 O( 456 SO4 59) 37.59585349 +0 15.19324020 +0 19.73989680 +0 -1.0584 O( 457 SO4 59) 39.46583188 +0 13.94716160 +0 18.70823260 +0 -0.9603 S( 458 SO4 60) 47.28345098 +0 2.68238010 +0 21.11616700 +0 2.7701 O( 459 SO4 60) 46.28672413 +0 3.08411880 +0 22.14964410 +0 -1.0703 O( 460 SO4 60) 47.67077421 +0 3.82045020 +0 20.24325230 +0 -1.0838 O( 461 SO4 60) 46.59856051 +0 1.56459180 +0 20.17091690 +0 -0.8634 O( 462 SO4 60) 48.50513446 +0 2.05599300 +0 21.71456180 +0 -1.1017 S( 463 SO4 61) 33.01507228 +0 15.85356970 +0 15.79805030 +0 2.7362 O( 464 SO4 61) 32.72396637 +0 15.62872790 +0 17.18402810 +0 -0.9021 O( 465 SO4 61) 34.13577810 +0 16.68049800 +0 15.37242430 +0 -0.9960 O( 466 SO4 61) 31.63192794 +0 16.37299010 +0 15.08632820 +0 -0.8134 O( 467 SO4 61) 33.19295776 +0 14.39541890 +0 15.04128340 +0 -0.8448 S( 468 SO4 62) 51.23242118 +0 1.51898860 +0 31.21056270 +0 2.7407 O( 469 SO4 62) 50.91825107 +0 0.33938340 +0 32.29764590 +0 -0.8271 O( 470 SO4 62) 52.66388011 +0 1.45589940 +0 30.83292900 +0 -1.0338 S( 471 SO4 63) 33.90436840 +0 17.94497960 +0 10.72948450 +0 2.7285 O( 472 SO4 63) 34.76735350 +0 17.65119900 +0 11.93872640 +0 -1.1298 O( 473 SO4 63) 33.49454573 +0 19.34957740 +0 10.61989390 +0 -1.0527 S( 474 SO4 64) 42.98584941 +0 1.61255560 +0 26.83025320 +0 2.6731 O( 475 SO4 64) 41.64276623 +0 1.27434210 +0 27.17587000 +0 -0.8889 O( 476 SO4 64) 43.35315529 +0 3.02683620 +0 26.80757250 +0 -1.0562 O( 477 SO4 64) 43.46672103 +0 0.91507800 +0 25.48616070 +0 -0.8475 O( 478 SO4 64) 44.03020619 +0 0.91145140 +0 27.90504810 +0 -0.8186 S( 479 SO4 65) 43.32988117 +0 26.98002200 +0 6.65156950 +0 2.7924 O( 480 SO4 65) 43.91704400 +0 27.11547050 +0 7.99120860 +0 -1.0246 O( 481 SO4 65) 41.94979870 +0 26.43204110 +0 6.71383630 +0 -1.0864 O( 482 SO4 65) 44.16442251 +0 26.32333450 +0 5.60609840 +0 -0.9762 O( 483 SO4 65) 43.15075977 +0 28.54789760 +0 6.11694230 +0 -0.8232 S( 484 SO4 66) 48.05543678 +0 15.29868270 +0 28.82658890 +0 2.6959 O( 485 SO4 66) 47.28044631 +0 16.42176270 +0 29.23736360 +0 -0.8625 O( 486 SO4 66) 48.75701580 +0 15.33718350 +0 27.52508180 +0 -1.0556 O( 487 SO4 66) 47.44017653 +0 13.93339230 +0 29.06246340 +0 -1.1530 O( 488 SO4 66) 49.34171130 +0 15.13382620 +0 29.94795740 +0 -0.9065 C( 489 C ) 39.10938753 +0 8.73073190 +0 23.40728510 +0 -0.0364 O( 490 O ) 38.74159757 +0 10.05659820 +0 22.98409380 +0 -0.6331 C( 491 C ) 39.26863775 +0 8.68900060 +0 24.92690790 +0 -0.0270 O( 492 O ) 40.23351240 +0 9.67410700 +0 25.33696670 +0 -0.6500 C( 493 C ) 42.26072449 +0 27.02647370 +0 12.06606450 +0 -0.0234 O( 494 O ) 41.92069153 +0 26.07840910 +0 13.09952580 +0 -0.5958 C( 495 C ) 43.78078025 +0 27.18791620 +0 12.00414580 +0 -0.0179 O( 496 O ) 43.98546125 +0 28.37053380 +0 11.21101190 +0 -0.6456 O( 497 HOH 67) 45.76597154 +0 13.72957990 +0 20.92096970 +0 -0.8015 O( 498 HOH 68) 43.73912175 +0 15.36712540 +0 21.13763480 +0 -0.7564 O( 499 HOH 69) 37.07444271 +0 19.73281500 +0 17.94419710 +0 -0.7276 O( 500 HOH 70) 45.74920295 +0 11.14508310 +0 21.86344810 +0 -0.7831 O( 501 HOH 71) 47.84303697 +0 7.35025230 +0 27.81642890 +0 -0.7838 O( 502 HOH 72) 41.60841735 +0 15.32600380 +0 18.63696340 +0 -0.7836 O( 503 HOH 73) 54.25399675 +0 9.36214520 +0 6.76395220 +0 -0.7440 O( 504 HOH 74) 35.92904266 +0 20.80203870 +0 19.93323890 +0 -0.7549 O( 505 HOH 75) 56.36483176 +0 6.14433200 +0 17.97390830 +0 -0.7636 O( 506 HOH 76) 47.84970285 +0 8.08978000 +0 11.64177870 +0 -0.7810 O( 507 HOH 77) 44.15063881 +0 24.64005030 +0 18.66373920 +0 -0.7255 O( 508 HOH 78) 45.56639659 +0 25.57960920 +0 9.79859780 +0 -0.7583 O( 509 HOH 79) 43.06080824 +0 16.55208990 +0 23.50838330 +0 -0.7854 O( 510 HOH 80) 43.90256205 +0 8.73740080 +0 15.77455000 +0 -0.7157 O( 511 HOH 81) 36.27436523 +0 16.22274470 +0 13.41293720 +0 -0.7795 O( 512 HOH 82) 53.76991632 +0 5.75116110 +0 17.40508100 +0 -0.7806 O( 513 HOH 83) 57.77534406 +0 17.51683040 +0 16.05002210 +0 -0.7262 O( 514 HOH 84) 52.14244468 +0 26.31088130 +0 18.31844370 +0 -0.8021 O( 515 HOH 85) 48.51920207 +0 19.07306440 +0 24.98551510 +0 -0.7526 O( 516 HOH 86) 57.42183641 +0 3.56690660 +0 27.57612870 +0 -0.7765 O( 517 HOH 87) 42.18501305 +0 9.00855570 +0 31.14594870 +0 -0.7463 O( 518 HOH 88) 44.16161929 +0 4.51471640 +0 22.69938860 +0 -0.7521 O( 519 HOH 89) 37.40268989 +0 11.07319350 +0 20.14344600 +0 -0.6950 O( 520 HOH 90) 59.49449780 +0 4.95979210 +0 27.72431770 +0 -0.7209 O( 521 HOH 91) 57.15198111 +0 18.02387360 +0 18.46455070 +0 -0.7509 O( 522 HOH 92) 41.35939259 +0 5.52517640 +0 22.25688370 +0 -0.7283 O( 523 HOH 93) 49.62518321 +0 25.90286480 +0 18.75331870 +0 -0.7428 O( 524 HOH 94) 44.05016749 +0 9.89761720 +0 6.98740800 +0 -0.7229 O( 525 HOH 95) 50.73170375 +0 6.47429550 +0 7.23884090 +0 -0.7612 O( 526 HOH 96) 55.53272074 +0 8.23992450 +0 11.19063540 +0 -0.7284 O( 527 HOH 97) 42.48026164 +0 17.72925770 +0 5.06014500 +0 -0.7449 O( 528 HOH 98) 38.48017482 +0 20.36874530 +0 4.90362240 +0 -0.7632 O( 529 HOH 99) 45.25005835 +0 8.19311260 +0 12.04469280 +0 -0.7579 O( 530 HOH 100) 54.90561901 +0 25.43464250 +0 16.57798400 +0 -0.7706 O( 531 HOH 101) 40.50383117 +0 17.02408840 +0 22.87806490 +0 -0.7851 O( 532 HOH 102) 54.65558245 +0 15.38423240 +0 24.17618320 +0 -0.8188 O( 533 HOH 103) 43.51078946 +0 9.72688930 +0 13.44442370 +0 -0.7613 O( 534 HOH 104) 37.37015255 +0 17.41435970 +0 18.59655970 +0 -0.8228 O( 535 HOH 105) 34.33267515 +0 20.05793410 +0 18.28943510 +0 -0.6839 O( 536 O ) 37.44938857 +0 13.07951100 +0 23.22249320 +0 -0.6502 O( 537 HOH 106) 46.07142463 +0 7.21602990 +0 16.63102670 +0 -0.7678 O( 538 HOH 107) 50.77872418 +0 9.52443930 +0 29.13480780 +0 -0.7402 O( 539 HOH 108) 46.30408654 +0 7.33821730 +0 14.11646060 +0 -0.7540 O( 540 HOH 109) 50.22035051 +0 17.00993160 +0 25.84482280 +0 -0.7847 O( 541 HOH 110) 52.67552910 +0 7.30833280 +0 5.67953820 +0 -0.7672 O( 542 HOH 111) 54.92240045 +0 19.97158470 +0 18.97137100 +0 -0.7390 O( 543 HOH 112) 57.24398278 +0 16.87061940 +0 21.90080690 +0 -0.8125 O( 544 HOH 113) 59.89736270 +0 15.73796900 +0 18.84321150 +0 -0.7664 O( 545 O ) 45.40881646 +0 24.20910560 +0 5.32788920 +0 -0.4580 O( 546 HOH 114) 43.47206186 +0 9.51649760 +0 9.64151720 +0 -0.7390 O( 547 HOH 115) 40.05850275 +0 16.30796710 +0 26.55953520 +0 -0.7466 O( 548 HOH 116) 40.55130606 +0 10.23411380 +0 28.05268550 +0 -0.7470 O( 549 HOH 117) 54.16057918 +0 25.90771240 +0 11.40567450 +0 -0.7153 O( 550 HOH 118) 52.53302833 +0 3.40899950 +0 17.93189300 +0 -0.7629 O( 551 HOH 119) 40.63563804 +0 19.24717680 +0 6.21446090 +0 -0.7900 O( 552 HOH 120) 43.03980198 +0 14.80205780 +0 2.51196630 +0 -0.7772 O( 553 HOH 121) 46.19101006 +0 19.55214460 +0 25.88155140 +0 -0.7518 O( 554 HOH 122) 43.83488761 +0 13.05527850 +0 0.77574140 +0 -0.7383 O( 555 HOH 123) 48.41159367 +0 1.40904560 +0 38.37854960 +0 -0.7273 O( 556 HOH 124) 35.30782707 +0 15.27523310 +0 20.58880640 +0 -0.7737 O( 557 HOH 125) 37.27776296 +0 25.01192940 +0 12.18937180 +0 -0.7500 O( 558 HOH 126) 39.74439597 +0 25.07084720 +0 9.47387740 +0 -0.7773 O( 559 HOH 127) 53.26453068 +0 1.23840150 +0 28.36198180 +0 -0.7866 O( 560 HOH 128) 61.08286570 +0 14.36592690 +0 21.28425540 +0 -0.7789 O( 561 HOH 129) 50.58536834 +0 -0.04792140 +0 38.61551460 +0 -0.7223 O( 562 HOH 130) 37.43751288 +0 22.53808450 +0 12.06068750 +0 -0.7362 O( 563 HOH 131) 35.44969392 +0 18.16608760 +0 17.07833900 +0 -0.7629 O( 564 HOH 132) 45.78142217 +0 12.71866750 +0 30.34779490 +0 -0.7611 O( 565 O ) 48.72596599 +0 12.85808970 +0 30.95007590 +0 -0.5910 O( 566 HOH 133) 40.20005438 +0 5.71146440 +0 24.63553520 +0 -0.7540 O( 567 HOH 134) 44.26303274 +0 9.02635560 +0 29.63316610 +0 -0.7698 O( 568 HOH 135) 36.48837524 +0 10.90600990 +0 22.47981940 +0 -0.6859 O( 569 HOH 136) 32.53556055 +0 18.51162030 +0 15.66811410 +0 -0.6815 O( 570 O ) 32.50257180 +0 20.79860630 +0 16.72241410 +0 -0.5737 O( 571 HOH 137) 48.86672596 +0 0.85281120 +0 23.87968510 +0 -0.7892 O( 572 HOH 138) 54.80419863 +0 9.54712710 +0 27.69317050 +0 -0.7690 O( 573 HOH 139) 53.43942804 +0 12.50972100 +0 28.97873990 +0 -0.7742 O( 574 HOH 140) 52.14069264 +0 15.31088830 +0 25.26473580 +0 -0.7786 O( 575 HOH 141) 51.51508784 +0 13.92844010 +0 29.29098430 +0 -0.7584 O( 576 HOH 142) 50.12889280 +0 1.35949420 +0 26.00457030 +0 -0.7603 O( 577 HOH 143) 52.10727318 +0 17.91859120 +0 24.48964970 +0 -0.7169 O( 578 HOH 144) 58.93445443 +0 13.13721100 +0 20.36705310 +0 -0.7565 O( 579 HOH 145) 55.49090294 +0 12.29873570 +0 27.65409940 +0 -0.7079 O( 580 HOH 146) 54.83027687 +0 18.02520760 +0 21.14364770 +0 -0.7768 O( 581 HOH 147) 46.43304030 +0 24.55399890 +0 17.37444600 +0 -0.8032 O( 582 HOH 148) 52.42896393 +0 28.11080500 +0 16.18514090 +0 -0.7414 O( 583 HOH 149) 51.87765203 +0 29.46478020 +0 14.09618540 +0 -0.7725 O( 584 HOH 150) 47.98440721 +0 21.23484720 +0 23.89100050 +0 -0.7556 O( 585 HOH 151) 44.68702412 +0 16.87094540 +0 25.68088270 +0 -0.7398 O( 586 HOH 152) 41.70914221 +0 12.81582780 +0 30.55250990 +0 -0.7166 O( 587 HOH 153) 46.56488988 +0 27.74592130 +0 10.94135390 +0 -0.7670 O( 588 HOH 154) 36.53486995 +0 17.39847900 +0 22.14871980 +0 -0.7458 O( 589 O ) 51.14700282 +0 -0.03895620 +0 28.01084480 +0 -0.5838 O( 590 HOH 155) 36.03076362 +0 20.83081600 +0 7.88094290 +0 -0.7735 O( 591 HOH 156) 33.89459615 +0 22.03600250 +0 11.20609860 +0 -0.7878 O( 592 HOH 157) 37.41652545 +0 23.83279310 +0 9.85621540 +0 -0.7910 O( 593 HOH 158) 32.25136001 +0 21.43697840 +0 9.20698830 +0 -0.7210 O( 594 HOH 159) 33.85951202 +0 21.97099860 +0 7.04990290 +0 -0.7120 O( 595 HOH 160) 35.13971772 +0 22.92397020 +0 8.92689670 +0 -0.7816 O( 596 HOH 161) 39.73214043 +0 25.25103930 +0 11.96147200 +0 -0.8033 O( 597 HOH 162) 42.30057820 +0 28.66787090 +0 9.43840670 +0 -0.7867 O( 598 UNK 53) 48.08419096 +0 7.01096440 +0 4.62512550 +0 -0.3970 O( 599 HOH 163) 53.57635177 +0 2.13470030 +0 20.41809550 +0 -0.7211 O( 600 HOH 164) 55.67767389 +0 1.63184240 +0 28.76843480 +0 -0.7109 O( 601 HOH 165) 48.23664471 +0 23.73129750 +0 19.22880130 +0 -0.7594 O( 602 UNK 53) 47.19099293 +0 6.64649110 +0 3.58529790 +0 0.1425 O( 603 HOH 166) 48.61352961 +0 11.26500070 +0 1.07359310 +0 -0.7188 O( 604 HOH 167) 47.18483969 +0 22.13371340 +0 21.25830230 +0 -0.7671 O( 605 HOH 168) 35.20027234 +0 12.79858010 +0 19.95782830 +0 -0.7088 O( 606 HOH 169) 41.51705225 +0 16.95642970 +0 2.63588580 +0 -0.7426 O( 607 HOH 170) 39.65910768 +0 12.35942710 +0 28.99142580 +0 -0.7514 O( 608 HOH 171) 46.87801330 +0 22.09260410 +0 17.87233780 +0 -0.7737 O( 609 HOH 172) 45.22701176 +0 21.57009170 +0 16.17359470 +0 -0.7514 O( 610 HOH 173) 57.59501302 +0 5.57140710 +0 29.46742740 +0 -0.7444 O( 611 HOH 174) 53.10715539 +0 8.69633680 +0 31.20891800 +0 -0.7473 O( 612 HOH 175) 42.03164324 +0 10.76766180 +0 11.27984140 +0 -0.7463 O( 613 HOH 176) 48.60736901 +0 0.03001620 +0 16.21885480 +0 -0.7136 O( 614 HOH 177) 50.17292368 +0 1.57783580 +0 17.66055160 +0 -0.7636 O( 615 HOH 178) 46.28816301 +0 0.26790450 +0 24.14507280 +0 -0.7442 O( 616 HOH 179) 50.75589695 +0 2.04178210 +0 20.14684530 +0 -0.7870 O( 617 HOH 180) 45.16026513 +0 2.34615920 +0 24.25725230 +0 -0.7246 O( 618 HOH 181) 45.15500154 +0 22.60676600 +0 19.86825170 +0 -0.7443 O( 619 HOH 182) 47.46066161 +0 1.70158650 +0 17.73522170 +0 -0.7494 O( 620 HOH 183) 52.47959401 +0 10.47332010 +0 27.59413450 +0 -0.7923 O( 621 HOH 184) 54.47761279 +0 10.50201280 +0 30.16127560 +0 -0.7619 O( 622 HOH 185) 55.59201325 +0 5.71750820 +0 36.69118010 +0 -0.6862 O( 623 HOH 186) 41.84857078 +0 19.50945810 +0 1.90565830 +0 -0.7804 O( 624 HOH 187) 39.76471425 +0 22.87966430 +0 1.65655470 +0 -0.7136 O( 625 HOH 188) 42.37343306 +0 22.37487870 +0 1.50270710 +0 -0.7607 O( 626 HOH 189) 42.27764837 +0 12.35538250 +0 2.73955720 +0 -0.7207 O( 627 HOH 190) 38.68104657 +0 27.46587790 +0 12.38855120 +0 -0.6788 O( 628 HOH 191) 59.01424117 +0 17.94357880 +0 20.36093940 +0 -0.7225 O( 629 HOH 192) 54.62393945 +0 17.99727940 +0 23.88400390 +0 -0.7803 O( 630 HOH 193) 39.90326340 +0 27.61243130 +0 9.83097910 +0 -0.7748 O( 631 HOH 194) 33.11009947 +0 16.04096740 +0 13.20907060 +0 -0.8224 O( 632 HOH 195) 31.73460851 +0 19.17011000 +0 13.44044390 +0 -0.7802 O( 633 HOH 196) 44.33935099 +0 11.01395970 +0 31.30641810 +0 -0.7402 O( 634 HOH 197) 61.78534558 +0 14.11663740 +0 18.95353400 +0 -0.7196 O( 635 HOH 198) 58.82805921 +0 14.64872970 +0 22.42126660 +0 -0.7762 O( 636 HOH 199) 36.38368276 +0 15.98320360 +0 24.24064790 +0 -0.7309 O( 637 HOH 200) 56.73255086 +0 16.89036260 +0 24.52601470 +0 -0.7716 O( 638 HOH 201) 56.00083542 +0 14.36716290 +0 26.34973980 +0 -0.7755 O( 639 HOH 202) 58.23628101 +0 15.08490060 +0 25.05074210 +0 -0.7660 O( 640 HOH 203) 53.51845186 +0 13.78069060 +0 26.70034130 +0 -0.7854 O( 641 HOH 204) 52.88267705 +0 1.35997000 +0 38.87802120 +0 -0.7349 O( 642 HOH 205) 38.64250980 +0 14.48547300 +0 27.85396260 +0 -0.7262 O( 643 HOH 206) 40.45738809 +0 10.72211090 +0 30.84997650 +0 -0.7377 O( 644 HOH 207) 35.18226003 +0 14.18964710 +0 22.97549180 +0 -0.7348 O( 645 HOH 208) 43.85889305 +0 7.66224550 +0 18.07750840 +0 -0.7358 O( 646 HOH 209) 31.06170329 +0 23.47645950 +0 19.40750000 +0 -0.6898 O( 647 HOH 210) 50.97858416 +0 9.52412520 +0 32.84373180 +0 -0.7621 O( 648 HOH 211) 50.78686461 +0 1.95153690 +0 34.35222540 +0 -0.7854 O( 649 HOH 212) 49.56556240 +0 2.90553950 +0 36.59568540 +0 -0.7923 O( 650 HOH 213) 51.59534552 +0 1.18290450 +0 36.68943260 +0 -0.7804 O( 651 HOH 214) 50.73007619 +0 11.40691610 +0 30.95019760 +0 -0.6875 O( 652 HOH 215) 47.63127104 +0 26.87568270 +0 8.78325300 +0 -0.6744 O( 653 HOH 216) 38.12617877 +0 15.28133640 +0 22.15928800 +0 -0.8316 O( 654 HOH 217) 35.52366715 +0 18.28337300 +0 20.17535810 +0 -0.7420 O( 655 HOH 218) 34.02893601 +0 16.84455100 +0 18.95666280 +0 -0.8132 O( 656 HOH 219) 38.83987313 +0 15.98993710 +0 24.45254290 +0 -0.8121 O( 657 HOH 220) 62.57849023 +0 12.21422030 +0 22.00548860 +0 -0.7904 O( 658 HOH 221) 61.04983381 +0 11.66668470 +0 19.73192050 +0 -0.7337 O( 659 O ) 39.50586443 +0 26.23564790 +0 7.23223100 +0 -0.5976 O( 660 HOH 222) 54.48797738 +0 26.35303690 +0 18.82152430 +0 -0.6769 O( 661 HOH 223) 58.64906889 +0 13.07335360 +0 26.45645270 +0 -0.7445 O( 662 HOH 224) 39.64612226 +0 20.60744080 +0 2.67111380 +0 -0.7624 O( 663 HOH 225) 32.73080739 +0 21.76259970 +0 18.93094610 +0 -0.7158 H( 664 ARG* 1) 38.27477252 +1 22.80358838 +1 8.22035640 +1 0.2907 H( 665 ARG* 1) 38.77972430 +1 22.27573135 +1 6.72727891 +1 0.3271 H( 666 ARG* 1) 39.32112528 +1 20.13722905 +1 7.47463129 +1 0.2350 H( 667 ARG 1) 41.32747731 +1 20.53667747 +1 7.98936291 +1 0.1938 H( 668 ARG 1) 40.95289465 +1 22.22222209 +1 7.91602555 +1 0.1899 H( 669 ARG 1) 41.13673143 +1 20.38463510 +1 10.32631820 +1 0.1634 H( 670 ARG 1) 40.29297182 +1 21.89466623 +1 10.47380774 +1 0.1581 H( 671 ARG 1) 42.99852515 +1 21.40253173 +1 10.96970021 +1 0.1448 H( 672 ARG 1) 42.18106407 +1 22.97349644 +1 10.98440327 +1 0.1385 H( 673 ARG 1) 43.67593399 +1 21.67396141 +1 8.73729525 +1 0.3666 H( 674 ARG 1) 42.19552803 +1 25.40252095 +1 8.36145495 +1 0.3337 H( 675 ARG 1) 41.49656468 +1 24.45403604 +1 9.54790424 +1 0.3279 H( 676 ARG 1) 44.40771632 +1 22.86446078 +1 7.29555005 +1 0.2842 H( 677 PRO* 2) 36.81942485 +1 18.35314852 +1 10.36731106 +1 0.1961 H( 678 PRO 2) 39.15931650 +1 16.67190745 +1 11.43190949 +1 0.1571 H( 679 PRO 2) 37.59814058 +1 16.14384532 +1 10.83336332 +1 0.1663 H( 680 PRO 2) 39.73839882 +1 15.92182950 +1 9.18867333 +1 0.1628 H( 681 PRO 2) 38.22110133 +1 16.50636585 +1 8.50592247 +1 0.1563 H( 682 PRO 2) 40.65250469 +1 18.19039664 +1 9.42875638 +1 0.1581 H( 683 PRO 2) 39.72736105 +1 18.31262888 +1 7.90692804 +1 0.1851 H( 684 ASP* 3) 36.06437451 +1 18.67217800 +1 12.52404685 +1 0.3879 H( 685 ASP* 3) 37.44819753 +1 20.74770573 +1 13.99586155 +1 0.2023 H( 686 ASP 3) 35.79351466 +1 19.91359031 +1 15.86731480 +1 0.2092 H( 687 ASP 3) 35.20813890 +1 18.68766543 +1 14.71849954 +1 0.2127 H( 688 HOH 136) 33.22232683 +1 18.83697642 +1 15.02979671 +1 0.3907 H( 689 PHE* 4) 37.58059592 +1 17.03986182 +1 14.33791109 +1 0.3852 H( 690 PHE* 4) 38.76217310 +1 17.35523602 +1 16.97683444 +1 0.2229 H( 691 PHE 4) 39.36790306 +1 15.02635374 +1 16.81389991 +1 0.1814 H( 692 PHE 4) 37.77035747 +1 15.22902089 +1 16.09058626 +1 0.1866 H( 693 PHE 4) 41.43023868 +1 14.86112678 +1 15.20955940 +1 0.1542 H( 694 PHE 4) 37.35738273 +1 14.42638570 +1 13.88007275 +1 0.1779 H( 695 PHE 4) 42.18045550 +1 13.53751128 +1 13.26587830 +1 0.1589 H( 696 PHE 4) 38.13068348 +1 13.06503757 +1 11.99194584 +1 0.1494 H( 697 PHE 4) 40.53992414 +1 12.62801482 +1 11.65866726 +1 0.1779 H( 698 CYS* 5) 40.17438818 +1 18.01990847 +1 13.81390361 +1 0.3697 H( 699 CYS* 5) 42.96207523 +1 17.47380316 +1 14.55151444 +1 0.1955 H( 700 CYS 5) 43.33327014 +1 19.12739232 +1 12.59067657 +1 0.1973 H( 701 CYS 5) 41.59152946 +1 19.41818968 +1 12.50539362 +1 0.2117 H( 702 LEU* 6) 40.65000975 +1 19.96049342 +1 15.52043665 +1 0.3642 H( 703 LEU* 6) 42.79087638 +1 22.00495630 +1 15.90777241 +1 0.2034 H( 704 LEU 6) 40.87265874 +1 23.38104924 +1 16.62603897 +1 0.1675 H( 705 LEU 6) 39.78431750 +1 21.99583667 +1 16.69901339 +1 0.1649 H( 706 LEU 6) 39.85962015 +1 21.66723718 +1 14.26340733 +1 0.1450 H( 707 LEU 6) 39.29662331 +1 24.61310171 +1 15.00408738 +1 0.1397 H( 708 LEU 6) 38.60799646 +1 23.67377584 +1 13.66646137 +1 0.1582 H( 709 LEU 6) 38.20988999 +1 23.25704234 +1 15.33531377 +1 0.1452 H( 710 LEU 6) 42.14832369 +1 22.46455007 +1 13.73606352 +1 0.1433 H( 711 LEU 6) 40.96598411 +1 23.38144685 +1 12.81192046 +1 0.1508 H( 712 LEU 6) 41.74821306 +1 24.10974027 +1 14.23125902 +1 0.1528 H( 713 GLU* 7) 41.74338163 +1 19.22995492 +1 17.65535081 +1 0.3401 H( 714 GLU* 7) 41.52769619 +1 20.55131370 +1 20.26091863 +1 0.1932 H( 715 GLU 7) 41.87488600 +1 17.58513380 +1 19.38874384 +1 0.1576 H( 716 GLU 7) 41.57446622 +1 18.11845327 +1 21.04155694 +1 0.1684 H( 717 GLU 7) 39.65071398 +1 18.65700486 +1 18.66361076 +1 0.1776 H( 718 GLU 7) 39.48578728 +1 17.31165051 +1 19.76947292 +1 0.2202 H( 719 GLU 7) 37.66687320 +1 19.67395206 +1 19.19351115 +1 0.4807 H( 720 PRO* 8) 45.88867594 +1 20.41306041 +1 21.05406496 +1 0.2088 H( 721 PRO 8) 45.90784285 +1 19.96960479 +1 23.84369103 +1 0.1968 H( 722 PRO 8) 45.42519843 +1 21.52361319 +1 23.15063321 +1 0.1605 H( 723 PRO 8) 43.61100304 +1 19.18078994 +1 24.02235780 +1 0.1612 H( 724 PRO 8) 43.45372725 +1 20.87357598 +1 24.46267499 +1 0.1710 H( 725 PRO 8) 42.71934626 +1 21.53681000 +1 22.22047087 +1 0.1573 H( 726 PRO 8) 41.97988315 +1 19.91070753 +1 22.36364630 +1 0.1618 H( 727 PRO* 9) 46.79922240 +1 16.08787320 +1 20.99370548 +1 0.1728 H( 728 PRO 9) 49.44701038 +1 16.01260257 +1 21.90571949 +1 0.1671 H( 729 PRO 9) 49.00231336 +1 16.66040186 +1 20.32634931 +1 0.1666 H( 730 PRO 9) 50.14216228 +1 18.56009730 +1 21.32972075 +1 0.1649 H( 731 PRO 9) 49.49863644 +1 18.23169315 +1 22.93820603 +1 0.1726 H( 732 PRO 9) 48.05190462 +1 19.44368484 +1 20.48543632 +1 0.1664 H( 733 PRO 9) 47.89113665 +1 19.91738578 +1 22.20764606 +1 0.1832 H( 734 TYR* 10) 46.69561766 +1 14.30921674 +1 22.36370229 +1 0.3592 H( 735 TYR* 10) 46.51757727 +1 14.94848889 +1 25.31491520 +1 0.1955 H( 736 TYR 10) 44.81342763 +1 13.13606903 +1 23.46723641 +1 0.1659 H( 737 TYR 10) 44.33793722 +1 14.70178278 +1 24.13970913 +1 0.1945 H( 738 TYR 10) 44.28884338 +1 14.95027333 +1 26.70754105 +1 0.1980 H( 739 TYR 10) 44.51203114 +1 11.11122867 +1 24.82056026 +1 0.1679 H( 740 TYR 10) 43.38600180 +1 13.90220428 +1 28.72327326 +1 0.1849 H( 741 TYR 10) 43.59582478 +1 10.05699471 +1 26.81796918 +1 0.1743 H( 742 TYR 10) 42.48834980 +1 11.89518319 +1 29.69225507 +1 0.3998 H( 743 ALA* 11) 48.41751679 +1 14.10686955 +1 26.15661681 +1 0.3840 H( 744 ALA* 11) 49.58242891 +1 11.63835984 +1 25.15093099 +1 0.1748 H( 745 ALA 11) 51.06457494 +1 11.91382912 +1 27.10879021 +1 0.1997 H( 746 ALA 11) 49.96964487 +1 13.08708637 +1 27.87652901 +1 0.1706 H( 747 ALA 11) 50.80804662 +1 13.48747446 +1 26.37001634 +1 0.1865 H( 748 GLY* 12) 47.32101249 +1 12.41024032 +1 27.88678542 +1 0.3767 H( 749 GLY* 12) 46.41705588 +1 9.58283765 +1 27.93490792 +1 0.1989 H( 750 GLY* 12) 45.79639970 +1 10.96609199 +1 28.87640836 +1 0.2098 H( 751 ALA* 13) 46.06405398 +1 8.77107072 +1 30.25902556 +1 0.3674 H( 752 ALA* 13) 48.04048759 +1 9.70432754 +1 32.23377556 +1 0.1890 H( 753 ALA 13) 46.69275735 +1 8.19665582 +1 33.72371684 +1 0.1760 H( 754 ALA 13) 45.79193644 +1 7.53400445 +1 32.35271662 +1 0.1706 H( 755 ALA 13) 45.61373425 +1 9.25004114 +1 32.78338086 +1 0.1787 H( 756 CYS* 14) 48.15842618 +1 7.05907701 +1 29.86128894 +1 0.3554 H( 757 CYS* 14) 49.43268325 +1 5.27817904 +1 31.85616546 +1 0.2151 H( 758 CYS 14) 49.72279604 +1 3.83532044 +1 29.71442341 +1 0.2018 H( 759 CYS 14) 48.89478908 +1 5.07942803 +1 28.79621713 +1 0.1885 H( 760 ARG* 15) 51.47659779 +1 4.19558597 +1 31.24489156 +1 0.3900 H( 761 ARG* 15) 53.39135134 +1 6.52578330 +1 31.18451220 +1 0.2054 H( 762 ARG 15) 54.68450094 +1 5.01397776 +1 32.64750067 +1 0.1643 H( 763 ARG 15) 53.61398926 +1 3.63483851 +1 32.34237473 +1 0.1741 H( 764 ARG 15) 52.62317576 +1 6.32797505 +1 33.54250481 +1 0.1450 H( 765 ARG 15) 51.64894979 +1 4.86330653 +1 33.35104513 +1 0.1626 H( 766 ARG 15) 54.09488516 +1 5.24468009 +1 35.17199780 +1 0.1526 H( 767 ARG 15) 53.38111085 +1 3.63399333 +1 34.82871812 +1 0.1520 H( 768 ARG 15) 51.33001651 +1 5.41105363 +1 35.81171721 +1 0.3321 H( 769 ARG 15) 54.42339990 +1 4.08080866 +1 36.97978481 +1 0.3252 H( 770 ARG 15) 53.69897736 +1 3.28572887 +1 38.29890260 +1 0.3284 H( 771 ARG 15) 51.63689844 +1 4.42701955 +1 39.09620808 +1 0.2894 H( 772 ALA* 16) 52.63314467 +1 4.69743138 +1 28.62746773 +1 0.3672 H( 773 ALA* 16) 55.37802107 +1 3.77978615 +1 28.06294563 +1 0.1834 H( 774 ALA 16) 54.44584903 +1 3.25847566 +1 25.87221267 +1 0.1586 H( 775 ALA 16) 53.18324685 +1 2.79444649 +1 27.01557694 +1 0.2109 H( 776 ALA 16) 53.02111639 +1 4.29167478 +1 26.11745413 +1 0.1751 H( 777 ARG* 17) 56.58823536 +1 4.77473174 +1 26.23064144 +1 0.3520 H( 778 ARG* 17) 55.87223857 +1 7.66423672 +1 25.72734960 +1 0.1932 H( 779 ARG 17) 58.58625144 +1 6.27531207 +1 26.06435245 +1 0.1876 H( 780 ARG 17) 57.86502048 +1 7.51010339 +1 27.08171404 +1 0.1582 H( 781 ARG 17) 59.49500847 +1 7.68412643 +1 24.64614727 +1 0.1660 H( 782 ARG 17) 58.09088162 +1 8.67657978 +1 24.46230659 +1 0.1620 H( 783 ARG 17) 59.63484157 +1 9.09882649 +1 27.04602778 +1 0.1412 H( 784 ARG 17) 58.73549413 +1 10.25745249 +1 26.05158127 +1 0.1638 H( 785 ARG 17) 61.29192984 +1 8.91382295 +1 25.38127966 +1 0.3108 H( 786 ARG 17) 61.21058224 +1 12.65712371 +1 24.04533946 +1 0.3327 H( 787 ARG 17) 59.78730467 +1 12.27317980 +1 24.90567891 +1 0.3321 H( 788 ARG 17) 62.95655524 +1 9.82927835 +1 24.47834597 +1 0.2840 H( 789 ILE* 18) 54.65577864 +1 7.22633859 +1 23.87129827 +1 0.3627 H( 790 ILE* 18) 56.04528066 +1 5.73400807 +1 21.66739117 +1 0.1846 H( 791 ILE 18) 53.05760585 +1 6.33367383 +1 22.24038698 +1 0.1744 H( 792 ILE 18) 54.48802826 +1 3.60038580 +1 22.32533730 +1 0.1134 H( 793 ILE 18) 54.29951488 +1 4.60715455 +1 23.74894354 +1 0.1566 H( 794 ILE 18) 54.41553472 +1 4.69666300 +1 19.97924921 +1 0.1522 H( 795 ILE 18) 52.67960275 +1 4.69151216 +1 20.33671573 +1 0.1559 H( 796 ILE 18) 53.47172857 +1 6.17592404 +1 19.80293485 +1 0.1636 H( 797 ILE 18) 52.45344116 +1 2.96544346 +1 23.65085769 +1 0.1478 H( 798 ILE 18) 51.92289056 +1 3.57841291 +1 22.07932468 +1 0.1525 H( 799 ILE 18) 51.81815402 +1 4.60351467 +1 23.50702462 +1 0.1571 H( 800 ILE* 19) 56.57042028 +1 7.06244351 +1 19.85608264 +1 0.3455 H( 801 ILE* 19) 55.83728128 +1 9.93480933 +1 20.18031358 +1 0.2099 H( 802 ILE 19) 57.51855980 +1 8.49295040 +1 17.99332759 +1 0.1321 H( 803 ILE 19) 59.45700025 +1 9.46281152 +1 19.23869846 +1 0.1621 H( 804 ILE 19) 58.66158158 +1 8.12262068 +1 20.05363770 +1 0.1329 H( 805 ILE 19) 58.27155985 +1 10.83603813 +1 17.52839547 +1 0.1614 H( 806 ILE 19) 56.52487550 +1 10.70293592 +1 17.30949105 +1 0.1457 H( 807 ILE 19) 57.19622215 +1 11.47281911 +1 18.76444449 +1 0.1730 H( 808 ILE 19) 59.33268723 +1 10.06110621 +1 21.55818679 +1 0.1498 H( 809 ILE 19) 57.62781462 +1 9.64114413 +1 21.69243826 +1 0.1405 H( 810 ILE 19) 58.11943718 +1 11.06487442 +1 20.76098974 +1 0.1716 H( 811 ARG* 20) 54.11815563 +1 10.81090734 +1 19.17468192 +1 0.3744 H( 812 ARG* 20) 52.96553744 +1 9.46658989 +1 16.73503167 +1 0.1858 H( 813 ARG 20) 51.46551119 +1 10.58868276 +1 19.21886122 +1 0.1695 H( 814 ARG 20) 50.68705203 +1 10.16013064 +1 17.69386378 +1 0.1755 H( 815 ARG 20) 52.35241745 +1 8.16239947 +1 19.36059167 +1 0.1607 H( 816 ARG 20) 50.61405779 +1 8.39541774 +1 19.55497452 +1 0.1535 H( 817 ARG 20) 52.01540167 +1 7.54145205 +1 16.92336922 +1 0.1554 H( 818 ARG 20) 50.27334020 +1 7.85887182 +1 17.07455350 +1 0.1700 H( 819 ARG 20) 51.88702080 +1 5.59286351 +1 18.05496954 +1 0.3588 H( 820 ARG 20) 48.70892321 +1 7.25116608 +1 18.43603046 +1 0.3648 H( 821 ARG 20) 48.00302340 +1 5.84474053 +1 19.17362295 +1 0.3612 H( 822 ARG 20) 50.84608723 +1 3.77027906 +1 18.90843250 +1 0.3575 H( 823 TYR* 21) 51.37671312 +1 11.11066889 +1 15.69406353 +1 0.3576 H( 824 TYR* 21) 52.68261505 +1 13.82948223 +1 15.77875615 +1 0.2163 H( 825 TYR 21) 51.65629219 +1 13.95531278 +1 13.40003764 +1 0.1609 H( 826 TYR 21) 51.27448608 +1 12.22928388 +1 13.50045552 +1 0.1635 H( 827 TYR 21) 53.23023123 +1 10.58959675 +1 13.98978689 +1 0.1687 H( 828 TYR 21) 53.91548125 +1 14.69353760 +1 12.95206285 +1 0.1616 H( 829 TYR 21) 55.56976950 +1 10.04523474 +1 13.40327162 +1 0.1709 H( 830 TYR 21) 56.25104452 +1 14.16830181 +1 12.40564988 +1 0.1688 H( 831 TYR 21) 57.90417654 +1 12.51793893 +1 12.37741419 +1 0.3304 H( 832 PHE* 22) 51.31307231 +1 15.65261645 +1 15.83735363 +1 0.3738 H( 833 PHE* 22) 48.35530377 +1 15.11321719 +1 15.67186033 +1 0.2033 H( 834 PHE 22) 49.06411409 +1 15.37396584 +1 18.10891774 +1 0.1793 H( 835 PHE 22) 47.82984013 +1 16.47348516 +1 17.51763286 +1 0.1771 H( 836 PHE 22) 51.55816065 +1 16.30829583 +1 18.18165945 +1 0.1523 H( 837 PHE 22) 48.12175093 +1 18.82767403 +1 17.73129417 +1 0.1669 H( 838 PHE 22) 52.88721336 +1 18.22645771 +1 18.95481748 +1 0.1580 H( 839 PHE 22) 49.43653476 +1 20.75474383 +1 18.49566235 +1 0.1575 H( 840 PHE 22) 51.84255301 +1 20.48886910 +1 19.08842921 +1 0.1576 H( 841 TYR* 23) 47.19398542 +1 17.02382069 +1 14.90646517 +1 0.3800 H( 842 TYR* 23) 48.92918323 +1 18.77101437 +1 13.19511010 +1 0.1786 H( 843 TYR 23) 46.77681926 +1 17.76065732 +1 12.34063397 +1 0.1704 H( 844 TYR 23) 45.85591379 +1 18.58644092 +1 13.60467934 +1 0.1792 H( 845 TYR 23) 48.29956983 +1 19.31335812 +1 10.80667507 +1 0.1491 H( 846 TYR 23) 45.06022716 +1 20.80806305 +1 13.19082676 +1 0.1631 H( 847 TYR 23) 48.19635729 +1 21.33614509 +1 9.40716126 +1 0.1730 H( 848 TYR 23) 44.96181090 +1 22.80573267 +1 11.75253323 +1 0.1678 H( 849 TYR 23) 45.80885889 +1 23.96898237 +1 9.89952757 +1 0.3897 H( 850 ASN* 24) 49.70127246 +1 20.62570402 +1 13.98719285 +1 0.3608 H( 851 ASN* 24) 48.46512826 +1 21.91818518 +1 16.39166302 +1 0.2016 H( 852 ASN 24) 51.07455323 +1 22.39785636 +1 14.78382069 +1 0.2057 H( 853 ASN 24) 50.92695862 +1 21.46837647 +1 16.28607692 +1 0.1944 H( 854 ASN 24) 52.39133139 +1 22.97722218 +1 17.38044921 +1 0.3488 H( 855 ASN 24) 51.94808657 +1 24.61047978 +1 17.71137336 +1 0.3450 H( 856 ALA* 25) 46.79478435 +1 23.41527515 +1 15.86172291 +1 0.3615 H( 857 ALA* 25) 46.51598012 +1 23.95336369 +1 12.95394667 +1 0.1988 H( 858 ALA 25) 44.71613843 +1 24.68133836 +1 15.40099375 +1 0.1663 H( 859 ALA 25) 44.53272208 +1 23.23957544 +1 14.39648232 +1 0.1718 H( 860 ALA 25) 44.29405696 +1 24.85216266 +1 13.68174976 +1 0.1700 H( 861 LYS* 26) 47.52913664 +1 25.72795538 +1 15.95813786 +1 0.3590 H( 862 LYS* 26) 47.38309797 +1 28.33881432 +1 14.69208062 +1 0.1996 H( 863 LYS 26) 49.19818861 +1 27.12121331 +1 16.92696611 +1 0.1675 H( 864 LYS 26) 47.70588161 +1 28.03965047 +1 17.15709565 +1 0.1699 H( 865 LYS 26) 50.16625393 +1 29.20051041 +1 15.62427592 +1 0.1481 H( 866 LYS 26) 48.70538007 +1 30.06337731 +1 16.09415790 +1 0.1466 H( 867 LYS 26) 50.88335078 +1 28.98968170 +1 17.97438611 +1 0.1513 H( 868 LYS 26) 49.39338124 +1 29.72247901 +1 18.52941058 +1 0.1487 H( 869 LYS 26) 50.99531953 +1 31.46003204 +1 18.69301727 +1 0.1328 H( 870 LYS 26) 50.09059524 +1 31.87231073 +1 17.22343951 +1 0.1450 H( 871 LYS 26) 52.78300207 +1 30.71748657 +1 17.37585487 +1 0.2362 H( 872 LYS 26) 51.91854896 +1 30.63059952 +1 16.00799013 +1 0.2598 H( 873 ALA* 27) 49.92963228 +1 25.70309352 +1 14.73064616 +1 0.3618 H( 874 ALA* 27) 51.84305918 +1 27.49582845 +1 13.26502107 +1 0.1957 H( 875 ALA 27) 53.27928569 +1 25.44670317 +1 13.34615905 +1 0.2055 H( 876 ALA 27) 51.96008454 +1 24.48435554 +1 14.02563296 +1 0.1545 H( 877 ALA 27) 52.66275038 +1 25.81338198 +1 14.96529570 +1 0.1596 H( 878 GLY* 28) 49.32815344 +1 25.03432636 +1 12.48909690 +1 0.3456 H( 879 GLY* 28) 49.64451397 +1 25.55131186 +1 9.61730887 +1 0.2012 H( 880 GLY* 28) 48.50742726 +1 24.41206176 +1 10.43783947 +1 0.1992 H( 881 LEU* 29) 50.49994331 +1 22.72651157 +1 11.89247841 +1 0.3692 H( 882 LEU* 29) 50.86896063 +1 21.16901079 +1 9.48972917 +1 0.1747 H( 883 LEU 29) 53.40342491 +1 20.93578340 +1 9.58305828 +1 0.1350 H( 884 LEU 29) 52.70235653 +1 22.34950403 +1 8.79873491 +1 0.1969 H( 885 LEU 29) 53.22688968 +1 23.75409290 +1 10.76971453 +1 0.1497 H( 886 LEU 29) 54.85479244 +1 22.81117427 +1 12.45820400 +1 0.1410 H( 887 LEU 29) 54.62054266 +1 21.18269908 +1 11.80180814 +1 0.1458 H( 888 LEU 29) 53.26460125 +1 22.03996451 +1 12.55779997 +1 0.1421 H( 889 LEU 29) 55.64695482 +1 23.86446234 +1 10.40867246 +1 0.1650 H( 890 LEU 29) 55.71109636 +1 22.22985764 +1 9.72964017 +1 0.1404 H( 891 LEU 29) 54.89755359 +1 23.52937535 +1 8.85099923 +1 0.1489 H( 892 CYS* 30) 52.38074741 +1 19.20467323 +1 10.28347102 +1 0.3203 H( 893 CYS* 30) 51.04162172 +1 18.40596831 +1 12.83099098 +1 0.2204 H( 894 CYS 30) 52.23390566 +1 16.86218050 +1 10.38837195 +1 0.1698 H( 895 CYS 30) 51.83339796 +1 16.07483018 +1 11.91165087 +1 0.1739 H( 896 GLN* 31) 52.19402039 +1 17.86702701 +1 14.56752595 +1 0.3647 H( 897 GLN* 31) 55.19635766 +1 17.97147012 +1 14.39449748 +1 0.2020 H( 898 GLN 31) 55.04023008 +1 19.05089510 +1 16.70101916 +1 0.1730 H( 899 GLN 31) 53.28514468 +1 19.18517538 +1 16.53072880 +1 0.1813 H( 900 GLN 31) 55.37094071 +1 20.45833585 +1 14.63697269 +1 0.1703 H( 901 GLN 31) 53.62284458 +1 20.53170353 +1 14.37913514 +1 0.1872 H( 902 GLN 31) 55.29721434 +1 22.88704565 +1 14.78186006 +1 0.3141 H( 903 GLN 31) 54.72260736 +1 23.67697351 +1 16.17096826 +1 0.3595 H( 904 THR* 32) 56.24459646 +1 16.83320346 +1 16.32078227 +1 0.3737 H( 905 THR* 32) 54.66786912 +1 14.34727241 +1 16.84061995 +1 0.2142 H( 906 THR 32) 56.83758411 +1 13.61223784 +1 17.96484312 +1 0.1414 H( 907 THR 32) 58.51595009 +1 15.09793604 +1 18.21313647 +1 0.4065 H( 908 THR 32) 58.15427905 +1 13.48736431 +1 15.83335054 +1 0.1639 H( 909 THR 32) 56.43858572 +1 13.30363239 +1 15.42575556 +1 0.1597 H( 910 THR 32) 57.26526590 +1 14.84587732 +1 15.13955620 +1 0.1687 H( 911 PHE* 33) 54.28571535 +1 13.49618313 +1 18.92710240 +1 0.3717 H( 912 PHE* 33) 55.08955764 +1 15.11991505 +1 21.27100650 +1 0.1938 H( 913 PHE 33) 52.96769308 +1 15.39635462 +1 22.22542409 +1 0.1818 H( 914 PHE 33) 52.76155084 +1 15.97808054 +1 20.57577566 +1 0.1796 H( 915 PHE 33) 51.75247337 +1 14.24842983 +1 18.84060854 +1 0.1574 H( 916 PHE 33) 51.44816620 +1 13.77562659 +1 23.09508804 +1 0.1778 H( 917 PHE 33) 49.74923810 +1 12.87133448 +1 18.55595683 +1 0.1545 H( 918 PHE 33) 49.43518977 +1 12.40845423 +1 22.77840131 +1 0.1590 H( 919 PHE 33) 48.54059932 +1 11.97556711 +1 20.52245798 +1 0.1488 H( 920 VAL* 34) 54.62773516 +1 13.79677120 +1 23.27802586 +1 0.3650 H( 921 VAL* 34) 55.06033823 +1 10.91306942 +1 22.61160943 +1 0.1934 H( 922 VAL 34) 55.43077115 +1 12.46178865 +1 25.26938631 +1 0.1664 H( 923 VAL 34) 56.53533705 +1 10.36339084 +1 25.99929354 +1 0.1560 H( 924 VAL 34) 56.23626689 +1 9.59778930 +1 24.42788933 +1 0.1425 H( 925 VAL 34) 54.88536850 +1 10.00286882 +1 25.49782775 +1 0.1665 H( 926 VAL 34) 57.89790951 +1 12.00403913 +1 24.65309679 +1 0.1588 H( 927 VAL 34) 57.37191434 +1 11.60117229 +1 23.02460031 +1 0.1510 H( 928 VAL 34) 57.10417146 +1 13.22618132 +1 23.65458940 +1 0.1610 H( 929 TYR* 35) 53.44796422 +1 9.55331956 +1 22.73672982 +1 0.3563 H( 930 TYR* 35) 50.97697849 +1 10.25620161 +1 24.26968481 +1 0.1817 H( 931 TYR 35) 51.68552679 +1 8.44313381 +1 21.86932428 +1 0.1721 H( 932 TYR 35) 50.63137336 +1 9.85493304 +1 21.90378176 +1 0.1755 H( 933 TYR 35) 48.62250609 +1 9.51349647 +1 23.92401308 +1 0.1781 H( 934 TYR 35) 50.52543719 +1 6.45148778 +1 21.57019341 +1 0.1503 H( 935 TYR 35) 46.70340897 +1 8.00432107 +1 24.27713953 +1 0.1974 H( 936 TYR 35) 48.60097670 +1 4.99386985 +1 21.89407604 +1 0.1919 H( 937 TYR 35) 46.50499345 +1 4.68822725 +1 22.89504160 +1 0.3926 H( 938 GLY* 36) 50.35532023 +1 9.00162005 +1 26.02252775 +1 0.3623 H( 939 GLY* 36) 52.41351127 +1 7.22269061 +1 27.05370806 +1 0.2397 H( 940 GLY* 36) 50.90153842 +1 7.71525455 +1 27.85126603 +1 0.1963 H( 941 GLY* 37) 49.79752514 +1 6.43736560 +1 24.92925438 +1 0.3387 H( 942 GLY* 37) 50.27797045 +1 3.60966836 +1 25.70911648 +1 0.2251 H( 943 GLY* 37) 49.69964213 +1 4.22881304 +1 24.13229886 +1 0.1944 H( 944 CYS* 38) 47.75143504 +1 5.75661182 +1 26.55638792 +1 0.3524 H( 945 CYS* 38) 45.67190486 +1 3.66899458 +1 25.86564823 +1 0.2175 H( 946 CYS 38) 45.80346159 +1 5.34174211 +1 28.49199503 +1 0.1708 H( 947 CYS 38) 44.63383204 +1 4.08111620 +1 28.08465565 +1 0.2123 H( 948 ARG* 39) 43.58786249 +1 4.58761640 +1 25.73616364 +1 0.3673 H( 949 ARG* 39) 41.94784632 +1 6.05117832 +1 25.32288334 +1 0.2221 H( 950 ARG 39) 43.50600036 +1 7.50458926 +1 27.58172105 +1 0.1554 H( 951 ARG 39) 41.98813879 +1 8.14255005 +1 26.90200814 +1 0.1630 H( 952 ARG 39) 42.42128459 +1 5.24066345 +1 27.90547480 +1 0.1559 H( 953 ARG 39) 40.88411146 +1 5.84759315 +1 27.21380475 +1 0.1707 H( 954 ARG 39) 42.27458295 +1 7.02322536 +1 29.71961145 +1 0.1403 H( 955 ARG 39) 40.69837975 +1 7.56256025 +1 29.04087908 +1 0.1560 H( 956 ARG 39) 40.25505349 +1 6.14939979 +1 30.81287056 +1 0.3369 H( 957 ARG 39) 41.59077287 +1 3.80298685 +1 28.29755243 +1 0.2946 H( 958 ARG 39) 40.63195265 +1 2.61724011 +1 28.97126164 +1 0.3281 H( 959 ARG 39) 39.64746220 +1 2.86859819 +1 30.95316696 +1 0.2796 H( 960 ALA* 40) 44.21180873 +1 6.28571600 +1 23.39456897 +1 0.3704 H( 961 ALA* 40) 44.86316376 +1 8.88534440 +1 22.74907606 +1 0.1710 H( 962 ALA 40) 45.41676957 +1 6.67209713 +1 21.48887224 +1 0.1776 H( 963 ALA 40) 43.82700929 +1 6.74312948 +1 20.72851970 +1 0.1838 H( 964 ALA 40) 45.00420894 +1 8.03306112 +1 20.43197908 +1 0.1573 H( 965 LYS* 41) 43.92228757 +1 10.60194829 +1 21.79671407 +1 0.3555 H( 966 LYS* 41) 41.00118895 +1 10.42305684 +1 21.09019090 +1 0.2029 H( 967 LYS 41) 42.85169240 +1 12.89005284 +1 21.54568835 +1 0.1625 H( 968 LYS 41) 41.16473680 +1 12.94674018 +1 21.03627428 +1 0.1765 H( 969 LYS 41) 42.18846851 +1 11.66179541 +1 23.65748912 +1 0.1518 H( 970 LYS 41) 40.50845580 +1 11.60519776 +1 23.11613837 +1 0.1184 H( 971 LYS 41) 42.07610843 +1 14.22756346 +1 23.56349530 +1 0.1618 H( 972 LYS 41) 40.37637436 +1 14.10499074 +1 23.13049592 +1 0.1639 H( 973 LYS 41) 41.69395344 +1 13.08296404 +1 25.73293644 +1 0.1443 H( 974 LYS 41) 40.68645801 +1 14.52732268 +1 25.55355874 +1 0.1578 H( 975 LYS 41) 39.83000721 +1 11.72324878 +1 25.52102792 +1 0.2636 H( 976 LYS 41) 38.89129980 +1 12.86666253 +1 24.82423099 +1 0.2624 H( 977 ARG* 42) 40.71972129 +1 12.19107025 +1 19.02878030 +1 0.3573 H( 978 ARG* 42) 41.87451768 +1 10.38034379 +1 17.03858482 +1 0.1915 H( 979 ARG 42) 40.48812461 +1 11.87149911 +1 15.45775602 +1 0.1800 H( 980 ARG 42) 39.99667009 +1 12.85349996 +1 16.82447086 +1 0.1753 H( 981 ARG 42) 39.53782612 +1 9.80360695 +1 16.48273672 +1 0.1549 H( 982 ARG 42) 39.15409136 +1 10.64732455 +1 17.98406105 +1 0.1726 H( 983 ARG 42) 37.97818424 +1 11.40906401 +1 15.22126844 +1 0.1405 H( 984 ARG 42) 37.17812531 +1 10.33184141 +1 16.41640984 +1 0.1339 H( 985 ARG 42) 38.06588021 +1 12.86772101 +1 17.58480744 +1 0.3552 H( 986 ARG 42) 35.56253791 +1 11.52291129 +1 15.33589453 +1 0.2976 H( 987 ARG 42) 34.62507694 +1 12.94664008 +1 15.47322459 +1 0.3493 H( 988 ARG 42) 36.37942694 +1 14.39878289 +1 18.06251158 +1 0.3042 H( 989 ASN* 43) 42.73130675 +1 13.78643656 +1 18.05761591 +1 0.3648 H( 990 ASN* 43) 44.36509610 +1 14.09354839 +1 15.60316129 +1 0.2053 H( 991 ASN 43) 44.40122340 +1 15.68265322 +1 18.27433093 +1 0.1941 H( 992 ASN 43) 43.20787036 +1 15.96237688 +1 16.99841074 +1 0.2129 H( 993 ASN 43) 45.83810636 +1 18.45430488 +1 16.36131665 +1 0.3461 H( 994 ASN 43) 44.85264051 +1 18.09166635 +1 17.70123016 +1 0.3455 H( 995 ASN* 44) 45.20281598 +1 11.85322875 +1 16.07433169 +1 0.3551 H( 996 ASN* 44) 47.88843592 +1 12.01247321 +1 17.38105161 +1 0.2046 H( 997 ASN 44) 46.34132801 +1 11.50337137 +1 19.27305239 +1 0.1967 H( 998 ASN 44) 45.51112789 +1 10.23998217 +1 18.36331537 +1 0.2118 H( 999 ASN 44) 47.99393232 +1 8.68989377 +1 20.71464134 +1 0.3133 H( 1000 ASN 44) 46.84426711 +1 9.95666859 +1 20.91615491 +1 0.3604 H( 1001 PHE* 45) 48.94801091 +1 11.27539375 +1 15.56157994 +1 0.3726 H( 1002 PHE* 45) 47.66836304 +1 9.04396239 +1 13.94771718 +1 0.2106 H( 1003 PHE 45) 49.39847200 +1 11.45886553 +1 13.03992544 +1 0.1557 H( 1004 PHE 45) 48.79855582 +1 10.16528326 +1 11.99684373 +1 0.1775 H( 1005 PHE 45) 46.43678683 +1 10.00691663 +1 11.39855358 +1 0.1645 H( 1006 PHE 45) 47.81279895 +1 13.14464415 +1 13.98828872 +1 0.1667 H( 1007 PHE 45) 44.30585842 +1 11.26175645 +1 11.03399940 +1 0.1676 H( 1008 PHE 45) 45.73491967 +1 14.40925922 +1 13.57179544 +1 0.1803 H( 1009 PHE 45) 43.96288533 +1 13.43604515 +1 12.12581871 +1 0.1676 H( 1010 LYS* 46) 49.17926981 +1 7.66050278 +1 12.87273685 +1 0.3677 H( 1011 LYS* 46) 51.65324799 +1 7.24694043 +1 14.51631533 +1 0.1926 H( 1012 LYS 46) 51.79720104 +1 5.14479408 +1 13.01125571 +1 0.1689 H( 1013 LYS 46) 50.25668773 +1 5.60118671 +1 12.27207344 +1 0.1520 H( 1014 LYS 46) 50.85058484 +1 4.73145913 +1 15.15338518 +1 0.1411 H( 1015 LYS 46) 49.57742103 +1 5.95356276 +1 14.97762431 +1 0.1445 H( 1016 LYS 46) 49.59875196 +1 3.10976575 +1 13.82495082 +1 0.1531 H( 1017 LYS 46) 48.48913984 +1 4.33968479 +1 13.22868705 +1 0.1393 H( 1018 LYS 46) 48.55032627 +1 3.38778428 +1 16.15956023 +1 0.1464 H( 1019 LYS 46) 47.33315715 +1 4.45949885 +1 15.41608889 +1 0.1256 H( 1020 LYS 46) 46.65522798 +1 2.11176409 +1 15.62867080 +1 0.2711 H( 1021 LYS 46) 46.66823043 +1 2.51579392 +1 14.03041263 +1 0.2472 H( 1022 SER* 47) 50.90714805 +1 8.93580354 +1 11.49351194 +1 0.3434 H( 1023 SER* 47) 53.86839529 +1 9.22117791 +1 11.18895279 +1 0.2266 H( 1024 SER 47) 53.67716767 +1 8.82006111 +1 8.75250182 +1 0.1611 H( 1025 SER 47) 53.06331592 +1 7.37411678 +1 9.62932393 +1 0.1475 H( 1026 SER 47) 51.41450586 +1 7.72059537 +1 8.20631484 +1 0.3854 H( 1027 ALA* 48) 54.39553414 +1 11.10083014 +1 9.93407873 +1 0.3373 H( 1028 ALA* 48) 52.64207235 +1 13.36004245 +1 10.26256341 +1 0.1867 H( 1029 ALA 48) 55.12530626 +1 13.56986938 +1 10.00010027 +1 0.1718 H( 1030 ALA 48) 55.06879792 +1 12.91174031 +1 8.34758437 +1 0.1612 H( 1031 ALA 48) 54.31321241 +1 14.46860971 +1 8.71221134 +1 0.1790 H( 1032 GLU* 49) 53.06180441 +1 10.97269611 +1 7.48540655 +1 0.3576 H( 1033 GLU* 49) 51.67028066 +1 12.64795282 +1 5.59935807 +1 0.1928 H( 1034 GLU 49) 53.09503084 +1 10.59194176 +1 5.06543409 +1 0.1734 H( 1035 GLU 49) 51.90566673 +1 9.54460183 +1 5.85990137 +1 0.1773 H( 1036 GLU 49) 51.14924496 +1 11.43691641 +1 3.50955099 +1 0.1944 H( 1037 GLU 49) 50.11950224 +1 10.20157090 +1 4.22643234 +1 0.2131 H( 1038 GLU 49) 51.76646251 +1 8.87896317 +1 1.16993274 +1 0.3954 H( 1039 ASP* 50) 50.50686199 +1 10.04706670 +1 7.96787496 +1 0.3562 H( 1040 ASP* 50) 47.81380209 +1 10.22292823 +1 6.89229732 +1 0.2176 H( 1041 ASP 50) 48.96817025 +1 9.36951697 +1 9.66221272 +1 0.2130 H( 1042 ASP 50) 47.25845631 +1 9.31502680 +1 9.29572597 +1 0.2298 H( 1043 ASP 50) 48.60777353 +1 5.99845576 +1 8.70621107 +1 0.4052 H( 1044 CYS* 51) 49.57919091 +1 11.99704090 +1 9.55845168 +1 0.3552 H( 1045 CYS* 51) 47.21658559 +1 13.33904003 +1 10.56033378 +1 0.2162 H( 1046 CYS 51) 50.26613163 +1 14.01732302 +1 10.44155442 +1 0.1882 H( 1047 CYS 51) 49.42011179 +1 13.15532368 +1 11.72653876 +1 0.1909 H( 1048 LEU* 52) 49.61593643 +1 14.23451352 +1 7.89608495 +1 0.3594 H( 1049 LEU* 52) 48.30629323 +1 16.83256838 +1 7.57220895 +1 0.1977 H( 1050 LEU 52) 50.28614752 +1 15.12513510 +1 5.89192534 +1 0.1613 H( 1051 LEU 52) 49.67760869 +1 16.68240384 +1 5.33245707 +1 0.1704 H( 1052 LEU 52) 50.99169584 +1 16.31870285 +1 8.09877386 +1 0.1434 H( 1053 LEU 52) 53.12374281 +1 17.06943399 +1 6.95496447 +1 0.1394 H( 1054 LEU 52) 52.54750222 +1 15.49103694 +1 6.41276819 +1 0.1410 H( 1055 LEU 52) 52.32815597 +1 16.92071215 +1 5.38813438 +1 0.1452 H( 1056 LEU 52) 51.46878873 +1 18.76488681 +1 7.88431958 +1 0.1353 H( 1057 LEU 52) 49.72748022 +1 18.46628708 +1 7.79350049 +1 0.1539 H( 1058 LEU 52) 50.64397506 +1 18.82533326 +1 6.33090459 +1 0.1558 H( 1059 UNK* 53) 47.91087511 +1 13.51644043 +1 5.97261586 +1 0.3600 H( 1060 UNK* 53) 46.26396193 +1 14.53902351 +1 3.83519267 +1 0.1889 H( 1061 UNK 53) 47.27128306 +1 12.23222292 +1 3.93577602 +1 0.1813 H( 1062 UNK 53) 46.30973260 +1 11.81443284 +1 5.34575151 +1 0.1703 H( 1063 UNK 53) 45.18739841 +1 12.45398794 +1 2.55224608 +1 0.1727 H( 1064 UNK 53) 44.18239105 +1 12.11350964 +1 3.96354410 +1 0.1861 H( 1065 UNK 53) 45.07971045 +1 9.84744027 +1 4.19130977 +1 0.1465 H( 1066 UNK 53) 44.44194784 +1 10.12365309 +1 2.53205709 +1 0.1429 H( 1067 UNK 53) 47.06491479 +1 10.73500947 +1 2.14068259 +1 0.3664 H( 1068 UNK 53) 45.64676824 +1 7.84981361 +1 3.82000000 +1 0.2941 H( 1069 UNK 53) 48.71468964 +1 7.75937672 +1 2.10066002 +1 0.2848 H( 1070 THR* 54) 45.59194181 +1 13.63441426 +1 7.29642843 +1 0.3520 H( 1071 THR* 54) 42.68870159 +1 13.75270693 +1 6.77426181 +1 0.2031 H( 1072 THR 54) 44.40928674 +1 13.51715829 +1 9.36816757 +1 0.1395 H( 1073 THR 54) 44.70116099 +1 11.73454007 +1 8.02880587 +1 0.3714 H( 1074 THR 54) 42.27183610 +1 12.73648021 +1 10.39301338 +1 0.1938 H( 1075 THR 54) 41.38458255 +1 12.99718592 +1 8.89582879 +1 0.1620 H( 1076 THR 54) 42.04127337 +1 14.38807797 +1 9.77481393 +1 0.1739 H( 1077 CYS* 55) 45.20331876 +1 15.86391876 +1 8.32973191 +1 0.3495 H( 1078 CYS* 55) 42.98794513 +1 17.76521531 +1 9.03296618 +1 0.2142 H( 1079 CYS 55) 45.79823179 +1 17.11966976 +1 10.27328722 +1 0.1943 H( 1080 CYS 55) 44.83769240 +1 18.52670737 +1 10.76219479 +1 0.1943 H( 1081 GLY* 56) 45.68770607 +1 17.69953097 +1 6.71285699 +1 0.3624 H( 1082 GLY* 56) 46.96246021 +1 19.52109887 +1 6.01720940 +1 0.1774 H( 1083 GLY* 56) 46.40813699 +1 20.45704499 +1 7.44605012 +1 0.1988 H( 1084 GLY* 57) 43.78775378 +1 19.13910407 +1 5.24805546 +1 0.3606 H( 1085 GLY* 57) 44.05761041 +1 21.38315612 +1 3.36747078 +1 0.1866 H( 1086 GLY* 57) 42.71772411 +1 20.19166768 +1 3.47348781 +1 0.2274 H( 1087 ALA* 58) 42.55677671 +1 23.03937579 +1 3.17595807 +1 0.3706 H( 1088 ALA* 58) 42.08197857 +1 24.41778781 +1 5.71892309 +1 0.2144 H( 1089 ALA 58) 42.29192132 +1 25.72421855 +1 3.56053605 +1 0.1757 H( 1090 ALA 58) 40.82703162 +1 24.97380741 +1 2.90937454 +1 0.1578 H( 1091 ALA 58) 40.73641045 +1 26.02028546 +1 4.34582082 +1 0.1664 H( 1092 O ) 39.49333182 +1 25.25127098 +1 6.65140754 +1 0.4516 H( 1093 HOH 104) 36.69445187 +1 17.70985839 +1 19.24006844 +1 0.3878 H( 1094 SO4 59) 40.32633500 +1 14.42205598 +1 18.46309667 +1 0.4199 H( 1095 SO4 60) 46.84838114 +1 1.57216869 +1 19.18012127 +1 0.4401 H( 1096 ARG 20) 49.18316674 +1 3.87820573 +1 19.45206073 +1 0.3892 H( 1097 SO4 61) 31.76471489 +1 16.80134140 +1 14.19516951 +1 0.4202 H( 1098 SO4 61) 33.22676712 +1 14.50871670 +1 14.05214708 +1 0.4152 H( 1099 HOH 127) 53.15827665 +1 1.39785476 +1 29.35071549 +1 0.4225 H( 1100 HOH 158) 32.45305280 +1 20.54074442 +1 9.51438104 +1 0.3656 H( 1101 SO4 64) 44.25841907 +1 1.38403002 +1 24.94134989 +1 0.4617 H( 1102 SO4 64) 44.13439558 +1 1.33488554 +1 28.76881113 +1 0.3927 H( 1103 O ) 44.80125390 +1 25.17776732 +1 5.53638749 +1 0.4673 H( 1104 SO4 65) 43.17621031 +1 29.21071732 +1 6.82856976 +1 0.3897 H( 1105 O ) 48.21598894 +1 12.63376351 +1 30.09806311 +1 0.4097 H( 1106 SO4 66) 50.23808535 +1 14.90063746 +1 29.59563274 +1 0.4282 H( 1107 C ) 40.03796695 +1 8.45720527 +1 22.87242008 +1 0.1730 H( 1108 C ) 38.27740037 +1 8.10146047 +1 23.04866924 +1 0.1492 H( 1109 O ) 39.45482852 +1 10.70141205 +1 23.22483034 +1 0.3510 H( 1110 C ) 39.58953095 +1 7.69301796 +1 25.28684021 +1 0.1667 H( 1111 C ) 38.35522113 +1 9.01454213 +1 25.45502116 +1 0.1425 H( 1112 O ) 41.14114883 +1 9.40495318 +1 25.03303505 +1 0.3749 H( 1113 C ) 41.74341328 +1 27.98157506 +1 12.25031535 +1 0.1322 H( 1114 C ) 41.85650576 +1 26.55300713 +1 11.14971051 +1 0.1561 H( 1115 O ) 41.85196098 +1 26.52007242 +1 13.96635633 +1 0.3310 H( 1116 C ) 44.23436679 +1 27.36380679 +1 12.99472681 +1 0.1337 H( 1117 C ) 44.27712002 +1 26.32802169 +1 11.51705527 +1 0.1550 H( 1118 O ) 44.96121423 +1 28.38505556 +1 10.96952193 +1 0.3899 H( 1119 HOH 67) 46.05399562 +1 13.90525738 +1 20.01438196 +1 0.3844 H( 1120 HOH 67) 44.93752127 +1 14.26894318 +1 21.02819779 +1 0.3986 H( 1121 HOH 68) 44.25470886 +1 16.18428055 +1 21.00341904 +1 0.3758 H( 1122 HOH 68) 43.34129853 +1 15.52965644 +1 22.01703690 +1 0.3828 H( 1123 HOH 69) 37.78480900 +1 19.90853729 +1 17.30429476 +1 0.3758 H( 1124 HOH 69) 36.70594259 +1 18.80630070 +1 17.68761046 +1 0.4322 H( 1125 HOH 70) 45.68482989 +1 12.02642460 +1 21.45262733 +1 0.3831 H( 1126 HOH 70) 46.18144763 +1 11.32208829 +1 22.72296563 +1 0.3924 H( 1127 HOH 71) 46.96263514 +1 7.28481668 +1 27.39767210 +1 0.3837 H( 1128 HOH 71) 48.25146789 +1 8.12578348 +1 27.40247174 +1 0.3783 H( 1129 HOH 72) 41.44688938 +1 16.08515122 +1 18.05166233 +1 0.3953 H( 1130 HOH 72) 41.54699051 +1 15.61220932 +1 19.57253521 +1 0.4129 H( 1131 HOH 73) 55.15261539 +1 9.20002686 +1 6.49844882 +1 0.3468 H( 1132 HOH 73) 53.72343777 +1 8.62887104 +1 6.40293459 +1 0.3831 H( 1133 HOH 74) 36.69461676 +1 21.22596300 +1 20.31418800 +1 0.3616 H( 1134 HOH 74) 35.89337091 +1 19.90043576 +1 20.28386926 +1 0.3794 H( 1135 HOH 75) 55.90770835 +1 6.99150472 +1 17.73627367 +1 0.3915 H( 1136 HOH 75) 56.96352124 +1 5.92784066 +1 17.26783125 +1 0.3521 H( 1137 HOH 76) 47.79874354 +1 7.39176445 +1 10.99629549 +1 0.3527 H( 1138 HOH 76) 46.93912322 +1 8.15351044 +1 12.02430183 +1 0.4048 H( 1139 HOH 77) 44.52318020 +1 24.04032790 +1 19.34046829 +1 0.3697 H( 1140 HOH 77) 43.42174822 +1 24.11375463 +1 18.30980252 +1 0.3583 H( 1141 HOH 78) 46.31115107 +1 25.92159011 +1 9.24070515 +1 0.3929 H( 1142 HOH 78) 44.76812592 +1 25.73402216 +1 9.26323653 +1 0.3901 H( 1143 HOH 79) 43.54274143 +1 17.23813765 +1 23.02008959 +1 0.3836 H( 1144 HOH 79) 42.11486727 +1 16.75901379 +1 23.41313584 +1 0.3887 H( 1145 HOH 80) 44.74151836 +1 8.22821177 +1 15.76271241 +1 0.3866 H( 1146 HOH 80) 44.15785184 +1 9.61844033 +1 16.09364480 +1 0.3636 H( 1147 HOH 81) 35.82145279 +1 16.67805005 +1 12.68276065 +1 0.3967 H( 1148 HOH 81) 35.58988162 +1 16.07561584 +1 14.07566481 +1 0.3708 H( 1149 HOH 82) 54.69138247 +1 5.75124148 +1 17.71924947 +1 0.3913 H( 1150 HOH 82) 53.69302788 +1 6.53886873 +1 16.85933823 +1 0.3772 H( 1151 HOH 83) 57.71301212 +1 18.17803951 +1 16.76241231 +1 0.3653 H( 1152 HOH 83) 58.12045058 +1 16.73370948 +1 16.51775311 +1 0.3662 H( 1153 HOH 84) 52.13195672 +1 26.93879063 +1 17.59692309 +1 0.3763 H( 1154 HOH 84) 51.21277004 +1 26.24413023 +1 18.65477723 +1 0.4021 H( 1155 HOH 85) 49.24910790 +1 18.55990383 +1 25.37718539 +1 0.3836 H( 1156 HOH 85) 48.03259010 +1 18.37452474 +1 24.49679000 +1 0.3845 H( 1157 HOH 86) 57.41023902 +1 4.18709143 +1 28.32796144 +1 0.3727 H( 1158 HOH 86) 58.34536435 +1 3.57184921 +1 27.27389376 +1 0.3868 H( 1159 HOH 87) 42.65814194 +1 9.57525134 +1 31.75581252 +1 0.3491 H( 1160 HOH 87) 42.86775771 +1 8.74070566 +1 30.50616666 +1 0.3715 H( 1161 HOH 88) 44.77167986 +1 4.06099128 +1 22.09170392 +1 0.3881 H( 1162 HOH 88) 44.31142860 +1 4.02840938 +1 23.52029663 +1 0.3607 H( 1163 HOH 89) 37.98862048 +1 11.84022702 +1 20.36653984 +1 0.3880 H( 1164 HOH 89) 36.71186402 +1 11.48232697 +1 19.59911310 +1 0.3598 H( 1165 HOH 90) 58.91210285 +1 5.35207107 +1 28.38783434 +1 0.3717 H( 1166 HOH 90) 60.34118406 +1 4.83914995 +1 28.14371187 +1 0.3448 H( 1167 HOH 91) 56.30205379 +1 18.44064405 +1 18.67932766 +1 0.3841 H( 1168 HOH 91) 56.98636134 +1 17.06341849 +1 18.49525969 +1 0.3875 H( 1169 HOH 92) 41.53044108 +1 6.43974415 +1 21.96382890 +1 0.3800 H( 1170 HOH 92) 42.23616712 +1 5.14738888 +1 22.39470030 +1 0.3633 H( 1171 HOH 93) 49.59223335 +1 25.53388110 +1 17.84404139 +1 0.3679 H( 1172 HOH 93) 49.23778651 +1 25.17446600 +1 19.26414947 +1 0.3809 H( 1173 HOH 94) 43.83785417 +1 9.53027591 +1 7.85217822 +1 0.3639 H( 1174 HOH 94) 43.36316944 +1 10.53819504 +1 6.80149807 +1 0.3481 H( 1175 HOH 95) 51.45161331 +1 6.66694116 +1 6.60774990 +1 0.3780 H( 1176 HOH 95) 49.93657349 +1 6.78643177 +1 6.78403078 +1 0.3681 H( 1177 HOH 96) 56.26521153 +1 8.44454315 +1 11.76317434 +1 0.3408 H( 1178 HOH 96) 54.89072441 +1 7.74975513 +1 11.73504236 +1 0.3756 H( 1179 HOH 97) 42.75412555 +1 16.91645090 +1 5.49195584 +1 0.3686 H( 1180 HOH 97) 42.16081084 +1 17.48077248 +1 4.17746734 +1 0.3843 H( 1181 HOH 98) 38.81462748 +1 21.28124099 +1 4.92610364 +1 0.3709 H( 1182 HOH 98) 39.18082087 +1 19.82846362 +1 5.29571379 +1 0.3641 H( 1183 HOH 99) 44.74362572 +1 8.85790968 +1 12.55970393 +1 0.3842 H( 1184 HOH 99) 45.23767082 +1 7.42190957 +1 12.63463158 +1 0.3716 H( 1185 HOH 100) 54.92173445 +1 25.64011625 +1 17.53669105 +1 0.3883 H( 1186 HOH 100) 54.26812262 +1 26.04438469 +1 16.21513314 +1 0.3456 H( 1187 HOH 101) 40.17525211 +1 17.90301338 +1 22.55965700 +1 0.4005 H( 1188 HOH 101) 40.34777899 +1 16.42500051 +1 22.11405065 +1 0.3972 H( 1189 HOH 102) 55.21727031 +1 15.16194833 +1 24.93074987 +1 0.3851 H( 1190 HOH 102) 54.79834669 +1 16.34202922 +1 23.99634184 +1 0.4075 H( 1191 HOH 103) 43.49204773 +1 9.19575342 +1 14.26786819 +1 0.3858 H( 1192 HOH 103) 43.69648199 +1 10.61965607 +1 13.76465617 +1 0.3675 H( 1193 HOH 217) 34.78869982 +1 18.44615898 +1 19.53924771 +1 0.3964 H( 1194 HOH 104) 37.42740362 +1 16.46788318 +1 18.75096473 +1 0.3844 H( 1195 HOH 105) 34.16523250 +1 20.65600177 +1 19.05875085 +1 0.3945 H( 1196 HOH 105) 35.27557851 +1 20.22263316 +1 18.05649675 +1 0.3979 H( 1197 O ) 37.00141333 +1 12.04247071 +1 22.92546032 +1 0.4256 H( 1198 O ) 37.99462242 +1 13.28585599 +1 22.36073752 +1 0.4331 H( 1199 HOH 106) 46.69360374 +1 7.90200477 +1 16.89602429 +1 0.3657 H( 1200 HOH 106) 45.33015690 +1 7.26098644 +1 17.27243494 +1 0.3914 H( 1201 HOH 107) 49.89803750 +1 9.61969689 +1 28.72719306 +1 0.3920 H( 1202 HOH 107) 50.81815907 +1 8.66281529 +1 29.57861072 +1 0.3920 H( 1203 HOH 108) 46.30193858 +1 8.15666964 +1 14.65073715 +1 0.3754 H( 1204 HOH 108) 46.29321188 +1 6.65123333 +1 14.79510523 +1 0.3676 H( 1205 HOH 109) 49.67224080 +1 16.56219357 +1 26.51117390 +1 0.3915 H( 1206 HOH 109) 50.76929073 +1 16.30842099 +1 25.48763370 +1 0.3749 H( 1207 HOH 110) 53.14388762 +1 6.54029830 +1 5.35136235 +1 0.3551 H( 1208 HOH 110) 52.35453601 +1 7.76922618 +1 4.85993686 +1 0.4059 H( 1209 HOH 111) 55.43785456 +1 20.73159177 +1 19.24434464 +1 0.3492 H( 1210 HOH 111) 54.27409543 +1 20.34615059 +1 18.34417562 +1 0.3846 H( 1211 HOH 112) 56.43785148 +1 17.18705868 +1 21.47497807 +1 0.3839 H( 1212 HOH 112) 57.98349974 +1 17.34866466 +1 21.43704747 +1 0.4007 H( 1213 HOH 113) 60.55580559 +1 15.01276268 +1 19.07296882 +1 0.4046 H( 1214 HOH 113) 60.33062576 +1 16.22152892 +1 18.14145950 +1 0.3468 H( 1215 O ) 45.71956040 +1 23.95185314 +1 6.25142378 +1 0.3934 H( 1216 O ) 44.66104829 +1 23.53648348 +1 5.17111759 +1 0.4031 H( 1217 HOH 114) 44.09705033 +1 9.25343656 +1 10.32045996 +1 0.3628 H( 1218 HOH 114) 43.62059415 +1 10.45854678 +1 9.42465364 +1 0.3817 H( 1219 HOH 115) 39.60205034 +1 15.72297269 +1 27.20627633 +1 0.3891 H( 1220 HOH 115) 40.94537156 +1 16.44744777 +1 26.87228713 +1 0.3540 H( 1221 HOH 116) 41.49114030 +1 10.42052203 +1 28.14895805 +1 0.3617 H( 1222 HOH 116) 40.41513387 +1 9.92714662 +1 27.13810689 +1 0.3839 H( 1223 HOH 117) 53.67532136 +1 25.28983715 +1 10.84290331 +1 0.3420 H( 1224 HOH 117) 53.60034856 +1 26.69534487 +1 11.37648042 +1 0.3560 H( 1225 HOH 118) 53.10980077 +1 4.10393791 +1 17.59393804 +1 0.3826 H( 1226 HOH 118) 53.01028350 +1 2.95506234 +1 18.63230862 +1 0.3724 H( 1227 HOH 119) 41.18002923 +1 20.05072550 +1 6.13233093 +1 0.3778 H( 1228 HOH 119) 41.21653308 +1 18.54729055 +1 5.87386655 +1 0.3873 H( 1229 HOH 120) 42.54959151 +1 14.01864389 +1 2.85332887 +1 0.3877 H( 1230 HOH 120) 43.68429858 +1 14.98402525 +1 3.23396817 +1 0.3974 H( 1231 HOH 121) 47.10242799 +1 19.24675379 +1 25.91473772 +1 0.3677 H( 1232 HOH 121) 45.63722181 +1 18.78997733 +1 26.05694478 +1 0.3601 H( 1233 HOH 122) 43.74817896 +1 13.87089579 +1 1.32564132 +1 0.3851 H( 1234 HOH 122) 43.55291575 +1 13.29999645 +1 -0.09963016 +1 0.3451 H( 1235 HOH 123) 48.23599030 +1 1.80630632 +1 39.22637049 +1 0.3417 H( 1236 HOH 123) 49.18053493 +1 0.80291289 +1 38.52033759 +1 0.3868 H( 1237 HOH 124) 35.37610313 +1 14.39009877 +1 20.18204838 +1 0.3832 H( 1238 HOH 207) 35.20567748 +1 14.67524450 +1 22.10084609 +1 0.3970 H( 1239 HOH 125) 38.19186362 +1 24.69843180 +1 12.40077145 +1 0.3931 H( 1240 HOH 125) 36.68323865 +1 24.37882822 +1 12.59811974 +1 0.3637 H( 1241 HOH 126) 39.82443378 +1 25.58999929 +1 10.31170580 +1 0.4122 H( 1242 HOH 126) 38.95525159 +1 24.50284375 +1 9.61867904 +1 0.3933 H( 1243 HOH 127) 54.18861731 +1 0.96379285 +1 28.24320647 +1 0.4007 H( 1244 O ) 52.13274924 +1 0.40447192 +1 28.06319647 +1 0.4181 H( 1245 HOH 128) 61.56913563 +1 13.63519341 +1 21.68123410 +1 0.3716 H( 1246 HOH 128) 60.38291206 +1 14.63513072 +1 21.90336355 +1 0.3886 H( 1247 HOH 129) 50.79500235 +1 -0.14951576 +1 37.67534575 +1 0.3628 H( 1248 HOH 129) 51.32197564 +1 0.48718395 +1 38.95633119 +1 0.3682 H( 1249 HOH 130) 37.90925739 +1 21.71451019 +1 11.86283796 +1 0.3643 H( 1250 HOH 130) 36.57655320 +1 22.20911796 +1 12.38790221 +1 0.3820 H( 1251 HOH 131) 34.97717302 +1 17.70655693 +1 17.81106755 +1 0.3968 H( 1252 HOH 131) 35.39509484 +1 17.53019165 +1 16.35464570 +1 0.3807 H( 1253 HOH 132) 46.52097486 +1 13.16288134 +1 30.77652204 +1 0.3803 H( 1254 HOH 132) 45.70456590 +1 13.16902779 +1 29.48696012 +1 0.3995 H( 1255 O ) 49.09896834 +1 13.82833584 +1 30.67390849 +1 0.4313 H( 1256 O ) 49.61185927 +1 12.15189730 +1 30.91650670 +1 0.4401 H( 1257 HOH 133) 40.60484215 +1 5.69340018 +1 23.73749205 +1 0.3836 H( 1258 HOH 133) 39.72383196 +1 4.89180747 +1 24.70928548 +1 0.3431 H( 1259 HOH 134) 44.25978210 +1 9.87932980 +1 30.15801947 +1 0.3937 H( 1260 HOH 134) 43.93968336 +1 9.27538996 +1 28.76147298 +1 0.3613 H( 1261 HOH 135) 36.77681833 +1 10.91594745 +1 21.48704283 +1 0.4013 H( 1262 HOH 135) 37.14491043 +1 10.28907372 +1 22.88132882 +1 0.3814 H( 1263 O ) 32.37783529 +1 19.76975751 +1 16.39536338 +1 0.4044 H( 1264 HOH 136) 31.69870252 +1 18.55691070 +1 15.14625622 +1 0.3785 H( 1265 O ) 32.97967486 +1 21.10043992 +1 15.84039015 +1 0.4092 H( 1266 O ) 33.35303985 +1 20.57908650 +1 17.40609761 +1 0.4316 H( 1267 HOH 137) 48.47938437 +1 1.66172784 +1 24.27528264 +1 0.3773 H( 1268 HOH 137) 48.90791727 +1 1.09783309 +1 22.92118888 +1 0.4135 H( 1269 HOH 138) 54.76978222 +1 9.72179388 +1 28.65214560 +1 0.3782 H( 1270 HOH 138) 54.81219288 +1 8.57832920 +1 27.57768657 +1 0.3944 H( 1271 HOH 139) 54.18767649 +1 12.16393000 +1 29.47687142 +1 0.3837 H( 1272 HOH 139) 53.05259185 +1 11.70597851 +1 28.53761715 +1 0.3906 H( 1273 HOH 140) 52.36791312 +1 14.89191386 +1 26.10951099 +1 0.3817 H( 1274 HOH 140) 52.99326285 +1 15.28426541 +1 24.77547013 +1 0.3879 H( 1275 HOH 141) 52.20294727 +1 14.13583336 +1 28.65573908 +1 0.3813 H( 1276 HOH 141) 51.81391425 +1 13.14427927 +1 29.77021223 +1 0.3925 H( 1277 HOH 142) 49.96798981 +1 0.93009865 +1 25.13103112 +1 0.3989 H( 1278 HOH 142) 49.26033216 +1 1.71061031 +1 26.24641827 +1 0.3723 H( 1279 HOH 143) 51.75311872 +1 18.36142688 +1 25.26770473 +1 0.3623 H( 1280 HOH 143) 52.12204334 +1 16.97802958 +1 24.72808775 +1 0.3702 H( 1281 HOH 144) 59.73841086 +1 13.69582435 +1 20.39400553 +1 0.3727 H( 1282 HOH 144) 58.53189379 +1 13.32659823 +1 21.22446385 +1 0.3645 H( 1283 HOH 145) 56.38323860 +1 12.15162443 +1 27.95963619 +1 0.3400 H( 1284 HOH 145) 55.13066732 +1 11.42622035 +1 27.45582349 +1 0.3673 H( 1285 HOH 146) 54.72136759 +1 18.83996536 +1 20.64207549 +1 0.3764 H( 1286 HOH 146) 54.69141357 +1 17.31669408 +1 20.49069764 +1 0.3866 H( 1287 HOH 147) 47.06045447 +1 24.48757170 +1 18.11445686 +1 0.3848 H( 1288 HOH 147) 45.54905480 +1 24.71659531 +1 17.77567058 +1 0.3961 H( 1289 HOH 148) 52.89552490 +1 28.59270296 +1 15.48706711 +1 0.3803 H( 1290 HOH 148) 51.61024726 +1 27.83390993 +1 15.75713428 +1 0.3571 H( 1291 HOH 149) 52.15058861 +1 30.23075785 +1 13.59916764 +1 0.3593 H( 1292 HOH 149) 51.02678955 +1 29.17556905 +1 13.70435889 +1 0.3905 H( 1293 HOH 150) 48.59690201 +1 20.51199568 +1 24.10572390 +1 0.3786 H( 1294 HOH 150) 47.33464057 +1 21.16969546 +1 24.60308861 +1 0.3622 H( 1295 HOH 151) 45.56403218 +1 16.78480407 +1 25.30445951 +1 0.3517 H( 1296 HOH 151) 44.05868819 +1 16.79933257 +1 24.95448669 +1 0.3673 H( 1297 HOH 152) 40.95510892 +1 12.83518302 +1 29.89303962 +1 0.3914 H( 1298 HOH 152) 41.33615371 +1 12.25611775 +1 31.26031398 +1 0.3685 H( 1299 HOH 153) 47.03865320 +1 27.73073569 +1 11.78039009 +1 0.3849 H( 1300 HOH 153) 46.19484917 +1 26.85382316 +1 10.81553934 +1 0.3832 H( 1301 HOH 154) 37.05447554 +1 18.20487117 +1 22.07601443 +1 0.3748 H( 1302 HOH 154) 36.35843953 +1 17.20487277 +1 23.08734537 +1 0.3836 H( 1303 O ) 50.71860495 +1 0.49452550 +1 28.91345392 +1 0.4571 H( 1304 O ) 50.71969797 +1 0.46919208 +1 27.22998041 +1 0.4020 H( 1305 HOH 155) 35.89898572 +1 21.19440155 +1 8.77250623 +1 0.3722 H( 1306 ARG* 1) 37.36515922 +1 21.55069450 +1 7.50105108 +1 0.3763 H( 1307 HOH 156) 33.91494131 +1 21.07220249 +1 11.08035394 +1 0.3835 H( 1308 HOH 156) 34.17432590 +1 22.14772113 +1 12.13256356 +1 0.3938 H( 1309 HOH 157) 37.28910459 +1 24.47887087 +1 10.60523548 +1 0.3970 H( 1310 HOH 157) 37.46099735 +1 22.98784365 +1 10.36652913 +1 0.3925 H( 1311 HOH 159) 33.24563342 +1 21.73887946 +1 7.77896215 +1 0.3760 H( 1312 HOH 158) 32.58231547 +1 21.98362217 +1 9.93115296 +1 0.3617 H( 1313 HOH 155) 35.22528243 +1 21.18831118 +1 7.39403272 +1 0.4055 H( 1314 HOH 159) 34.20319515 +1 22.83664462 +1 7.31529599 +1 0.3587 H( 1315 HOH 160) 34.66740273 +1 22.67936920 +1 9.73874655 +1 0.3812 H( 1316 HOH 160) 35.92792705 +1 23.39935994 +1 9.21438886 +1 0.3738 H( 1317 HOH 161) 40.55313976 +1 25.18179952 +1 12.47137668 +1 0.3818 H( 1318 HOH 161) 39.40517086 +1 26.16473548 +1 12.18899471 +1 0.3879 H( 1319 HOH 162) 42.74091469 +1 28.94365138 +1 10.25672812 +1 0.3838 H( 1320 HOH 162) 42.94413988 +1 28.03128850 +1 9.06890624 +1 0.3907 H( 1321 UNK 53) 47.53249447 +1 7.00498027 +1 5.44528367 +1 0.3003 H( 1322 HOH 163) 53.93126093 +1 2.69925209 +1 21.12476348 +1 0.3639 H( 1323 HOH 163) 54.06735991 +1 1.31511928 +1 20.44855823 +1 0.3508 H( 1324 HOH 164) 56.39053261 +1 2.03626322 +1 28.25202978 +1 0.3712 H( 1325 HOH 164) 55.36918316 +1 2.32122120 +1 29.36374893 +1 0.3532 H( 1326 HOH 165) 47.90922562 +1 23.33522960 +1 20.06138031 +1 0.3914 H( 1327 HOH 166) 48.92548381 +1 10.40390104 +1 1.42121981 +1 0.3784 H( 1328 HOH 166) 48.38540899 +1 11.08924302 +1 0.16605614 +1 0.3317 H( 1329 HOH 167) 46.26708128 +1 22.42074017 +1 21.22447619 +1 0.3740 H( 1330 HOH 168) 34.79916455 +1 12.93770782 +1 19.07139726 +1 0.3835 H( 1331 HOH 168) 34.49069005 +1 12.52611947 +1 20.54656720 +1 0.3571 H( 1332 HOH 169) 42.08911324 +1 16.16367226 +1 2.51947870 +1 0.3926 H( 1333 HOH 169) 40.61654127 +1 16.64855951 +1 2.63668616 +1 0.3498 H( 1334 HOH 170) 39.87742408 +1 11.80387323 +1 28.21426849 +1 0.3920 H( 1335 HOH 170) 39.34250708 +1 11.71868012 +1 29.64852968 +1 0.3801 H( 1336 HOH 171) 46.28043990 +1 22.76757763 +1 17.48064205 +1 0.3866 H( 1337 HOH 171) 46.67807142 +1 21.26568801 +1 17.39072170 +1 0.3933 H( 1338 HOH 172) 45.76980318 +1 21.28690965 +1 15.42587560 +1 0.3712 H( 1339 HOH 172) 44.61405095 +1 20.84107269 +1 16.31224686 +1 0.3693 H( 1340 HOH 173) 56.75481896 +1 6.03823034 +1 29.28556956 +1 0.3913 H( 1341 HOH 173) 57.41827887 +1 5.12225487 +1 30.30728351 +1 0.3797 H( 1342 HOH 174) 52.45747515 +1 9.01830854 +1 31.85471465 +1 0.3737 H( 1343 HOH 174) 52.58198356 +1 8.10162483 +1 30.64231799 +1 0.3826 H( 1344 HOH 175) 42.34222104 +1 10.37929396 +1 12.10074083 +1 0.3622 H( 1345 HOH 175) 42.03878502 +1 10.05383806 +1 10.63535650 +1 0.3626 H( 1346 HOH 176) 49.36263922 +1 0.45070921 +1 16.64992899 +1 0.3642 H( 1347 HOH 176) 48.39368485 +1 0.59967542 +1 15.46096391 +1 0.3650 H( 1348 HOH 177) 50.37138635 +1 1.53112047 +1 18.61696176 +1 0.3919 H( 1349 HOH 177) 50.86559179 +1 2.15048639 +1 17.31463759 +1 0.3699 H( 1350 HOH 178) 47.24767094 +1 0.32122393 +1 24.03533120 +1 0.3726 H( 1351 HOH 178) 46.05156327 +1 -0.64822731 +1 24.18353278 +1 0.3460 H( 1352 HOH 179) 50.03753004 +1 1.95323249 +1 20.81160877 +1 0.4151 H( 1353 HOH 179) 51.59415363 +1 1.82554035 +1 20.53929604 +1 0.3740 H( 1354 HOH 180) 45.32911127 +1 2.04716845 +1 23.33130273 +1 0.4091 H( 1355 HOH 180) 46.05145537 +1 2.27667931 +1 24.66228242 +1 0.3925 H( 1356 HOH 181) 44.38749283 +1 22.03174118 +1 19.77787228 +1 0.3644 H( 1357 HOH 181) 45.80440894 +1 22.30161778 +1 19.18648851 +1 0.3940 H( 1358 HOH 182) 48.36726238 +1 2.02513793 +1 17.82722610 +1 0.3651 H( 1359 HOH 182) 47.58788343 +1 0.82355464 +1 17.28891793 +1 0.3908 H( 1360 HOH 183) 53.28659380 +1 9.96128146 +1 27.44502044 +1 0.3828 H( 1361 HOH 183) 51.88881267 +1 9.99579501 +1 28.16466074 +1 0.3723 H( 1362 HOH 184) 53.75429118 +1 9.91206241 +1 30.49666422 +1 0.3984 H( 1363 HOH 184) 55.16546287 +1 10.43085872 +1 30.81781059 +1 0.3490 H( 1364 HOH 185) 56.52846918 +1 5.81000208 +1 36.86366723 +1 0.3433 H( 1365 HOH 185) 55.16568455 +1 6.43860521 +1 37.15792139 +1 0.3466 H( 1366 HOH 186) 41.80903015 +1 18.55988411 +1 1.97249507 +1 0.3706 H( 1367 HOH 186) 40.97103934 +1 19.83900190 +1 2.14529348 +1 0.3758 H( 1368 HOH 187) 39.37028233 +1 21.99767114 +1 1.54048290 +1 0.3692 H( 1369 HOH 187) 39.64513485 +1 23.06163324 +1 2.59824501 +1 0.3543 H( 1370 HOH 188) 41.42104497 +1 22.58931006 +1 1.43143616 +1 0.3792 H( 1371 HOH 188) 42.42182759 +1 21.42543405 +1 1.35164543 +1 0.3668 H( 1372 HOH 189) 42.83389069 +1 12.31265633 +1 1.93185945 +1 0.3799 H( 1373 HOH 189) 41.40855178 +1 12.06115089 +1 2.48517933 +1 0.3404 H( 1374 HOH 190) 38.88781964 +1 27.84773818 +1 11.51429497 +1 0.3703 H( 1375 HOH 190) 37.77627587 +1 27.11613781 +1 12.32496067 +1 0.3669 H( 1376 HOH 191) 58.35745743 +1 18.09987159 +1 19.65523430 +1 0.3701 H( 1377 HOH 191) 59.51308028 +1 17.17298362 +1 20.04115061 +1 0.3669 H( 1378 HOH 192) 53.68348274 +1 18.11180571 +1 24.13393725 +1 0.3895 H( 1379 HOH 192) 54.66507666 +1 18.11791588 +1 22.92637308 +1 0.3819 H( 1380 HOH 193) 40.81204255 +1 27.99866021 +1 9.73661359 +1 0.3982 H( 1381 HOH 193) 39.48023747 +1 27.77787532 +1 8.99318627 +1 0.3510 H( 1382 HOH 194) 33.85203464 +1 16.68141857 +1 13.04337113 +1 0.4167 H( 1383 HOH 194) 32.72025804 +1 15.95810133 +1 12.31168748 +1 0.4005 H( 1384 HOH 195) 31.45274184 +1 19.09976903 +1 12.53451417 +1 0.3648 H( 1385 HOH 195) 32.29024605 +1 19.97761506 +1 13.49985620 +1 0.4022 H( 1386 HOH 196) 43.64073484 +1 11.64777684 +1 31.09724323 +1 0.3656 H( 1387 HOH 196) 45.15566338 +1 11.48861179 +1 31.07219725 +1 0.3851 H( 1388 HOH 197) 61.54446192 +1 13.17972784 +1 19.17142993 +1 0.3877 H( 1389 HOH 197) 62.28359420 +1 14.41910520 +1 19.72285085 +1 0.3586 H( 1390 HOH 198) 58.63668264 +1 14.69850864 +1 23.38244131 +1 0.3906 H( 1391 HOH 198) 58.28903775 +1 15.36555989 +1 22.04248098 +1 0.3897 H( 1392 HOH 199) 37.02596767 +1 15.32967251 +1 23.90282615 +1 0.3775 H( 1393 HOH 199) 36.82438935 +1 16.32891950 +1 25.03575517 +1 0.3787 H( 1394 HOH 200) 56.85619569 +1 16.95390493 +1 23.55694597 +1 0.3926 H( 1395 HOH 200) 56.32512666 +1 17.71794798 +1 24.79723281 +1 0.3754 H( 1396 HOH 201) 56.07270086 +1 15.02347149 +1 27.04003301 +1 0.3493 H( 1397 HOH 201) 55.12009923 +1 13.92743785 +1 26.52178294 +1 0.4130 H( 1398 HOH 202) 58.17969988 +1 16.05669318 +1 24.95145021 +1 0.3848 H( 1399 HOH 202) 57.32768187 +1 14.83004652 +1 25.27954056 +1 0.3818 H( 1400 HOH 203) 53.59987142 +1 13.27274223 +1 27.55306414 +1 0.4035 H( 1401 HOH 203) 53.26957627 +1 13.10270485 +1 26.03487673 +1 0.3933 H( 1402 HOH 204) 52.55846658 +1 1.46229365 +1 37.95496895 +1 0.3819 H( 1403 HOH 204) 53.52237015 +1 0.65340080 +1 38.85746169 +1 0.3400 H( 1404 HOH 205) 38.97190330 +1 13.89672387 +1 28.54704370 +1 0.3695 H( 1405 HOH 205) 38.67789447 +1 13.90309133 +1 27.07302798 +1 0.3637 H( 1406 HOH 206) 40.89923728 +1 10.19063262 +1 30.16356263 +1 0.3854 H( 1407 HOH 206) 40.24577633 +1 10.08113083 +1 31.53555072 +1 0.3634 H( 1408 HOH 207) 35.04769390 +1 14.87297246 +1 23.65013031 +1 0.3803 H( 1409 O ) 36.54912581 +1 13.63635628 +1 23.11054033 +1 0.4163 H( 1410 HOH 208) 43.40247904 +1 8.02101262 +1 17.29960805 +1 0.3723 H( 1411 HOH 208) 43.81537086 +1 8.36111979 +1 18.73950334 +1 0.3624 H( 1412 HOH 209) 30.73405160 +1 24.05573691 +1 18.71945562 +1 0.3489 H( 1413 HOH 209) 30.62685282 +1 23.74278377 +1 20.21594598 +1 0.3463 H( 1414 HOH 210) 51.17698334 +1 9.75628402 +1 33.74876880 +1 0.3619 H( 1415 HOH 210) 50.33558266 +1 8.77814694 +1 32.89234819 +1 0.4015 H( 1416 HOH 211) 50.09770021 +1 2.22823421 +1 34.97717910 +1 0.3954 H( 1417 HOH 211) 50.89093815 +1 2.67940720 +1 33.71230013 +1 0.3971 H( 1418 HOH 212) 49.94939675 +1 3.66677957 +1 37.06435323 +1 0.3914 H( 1419 HOH 212) 49.00562692 +1 2.41992159 +1 37.24747468 +1 0.3998 H( 1420 HOH 213) 51.85280853 +1 1.19878452 +1 35.75730490 +1 0.3824 H( 1421 HOH 213) 50.86495735 +1 1.85675458 +1 36.72529071 +1 0.3945 H( 1422 HOH 214) 50.70566346 +1 10.75083676 +1 30.18914832 +1 0.4090 H( 1423 HOH 214) 50.70695189 +1 10.81164227 +1 31.72894561 +1 0.3854 H( 1424 HOH 215) 47.24491989 +1 27.75807554 +1 8.90389254 +1 0.3569 H( 1425 HOH 215) 48.19344146 +1 26.77722081 +1 9.56641018 +1 0.3452 H( 1426 HOH 216) 38.67110419 +1 15.43194886 +1 22.96516461 +1 0.4023 H( 1427 HOH 216) 37.56650337 +1 16.08656729 +1 22.04045992 +1 0.4000 H( 1428 HOH 124) 36.21385691 +1 15.65260734 +1 20.52262199 +1 0.4039 H( 1429 HOH 217) 35.19223982 +1 17.64536539 +1 20.82590518 +1 0.3875 H( 1430 HOH 218) 34.48086272 +1 16.16210421 +1 19.46657170 +1 0.3867 H( 1431 HOH 218) 33.33681530 +1 16.42587025 +1 18.43999678 +1 0.4004 H( 1432 HOH 219) 39.46204427 +1 16.65997525 +1 24.08981948 +1 0.3982 H( 1433 HOH 219) 39.27964980 +1 15.67397784 +1 25.25568583 +1 0.3969 H( 1434 HOH 220) 63.49842110 +1 12.40304605 +1 21.85913145 +1 0.3530 H( 1435 HOH 220) 62.56188477 +1 11.60396598 +1 22.80215012 +1 0.4182 H( 1436 HOH 221) 61.54618912 +1 11.62629019 +1 20.56239320 +1 0.3648 H( 1437 HOH 221) 60.13916068 +1 11.89518785 +1 19.99262018 +1 0.3729 H( 1438 O ) 40.49307200 +1 26.48514683 +1 7.03321572 +1 0.4272 H( 1439 O ) 39.54957373 +1 25.84205567 +1 8.21905537 +1 0.4130 H( 1440 HOH 222) 53.70851749 +1 25.95248000 +1 19.24465520 +1 0.3695 H( 1441 HOH 222) 54.15771786 +1 27.20204056 +1 18.50078156 +1 0.3507 H( 1442 HOH 223) 57.68379356 +1 13.17103058 +1 26.44125340 +1 0.3636 H( 1443 HOH 223) 58.97201654 +1 13.97532134 +1 26.32192102 +1 0.3688 H( 1444 HOH 224) 39.94980089 +1 21.23170041 +1 3.35950676 +1 0.3816 H( 1445 HOH 224) 38.90926979 +1 20.15687249 +1 3.14234541 +1 0.3885 H( 1446 HOH 225) 32.81790914 +1 22.65662782 +1 19.26636448 +1 0.3621 H( 1447 HOH 225) 31.78838523 +1 21.61745587 +1 18.82378662 +1 0.3644 H( 1448 HOH 165) 48.24047420 +1 22.97614973 +1 18.62185158 +1 0.3756 H( 1449 HOH 167) 47.45486492 +1 22.02431180 +1 22.17683604 +1 0.3825 O( 1450 SO4 62) 50.88938035 +0 2.77261130 +0 31.93866390 +0 -1.0669 O( 1451 SO4 62) 50.39820684 +0 1.25917590 +0 30.00536590 +0 -1.0141 H( 1452 SO4 62) 50.73882291 +1 0.70925222 +1 33.21807030 +1 0.4265 O( 1453 SO4 63) 32.87227533 +0 16.92091140 +0 10.65055730 +0 -0.9763 O( 1454 SO4 63) 35.00564338 +0 17.77267350 +0 9.47777930 +0 -0.8548 H( 1455 SO4 63) 35.13609428 +1 18.55303378 +1 8.90353046 +1 0.4051