SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Wed Apr 25 05:59:32 2012 No. of days left = 362 Empirical Formula: C286 H788 N86 O281 S14 = 1455 atoms CUTOFF=9 PM6 PDBOUT geo_ref="PANCREATIC_TRYPSIN_INHIBITOR_(1G6X).mop"10 SETUP LBFGS OPT GNORM=5 PL MOZYME PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -15764.97214 KCAL/MOL = -65960.64342 KJ/MOL FINAL STRESS = 39.60375 KCAL/MOL = 165.70208 KJ/MOL HEAT OF FORMATION = -15804.57589 KCAL/MOL = -66126.34550 KJ/MOL TOTAL DISTORTION = 65.04196 Angstroms AVERAGE DISTORTION = 0.04470 Angstroms per atom (all atoms) RMS DISTORTION = 0.05217 Angstroms per atom (all atoms) TOTAL ENERGY = -145714.69568 EV ELECTRONIC ENERGY = -9701217.25550 EV CORE-CORE REPULSION = 9555502.55982 EV GRADIENT NORM = 7.96202 DIPOLE = 51.57097 DEBYE NO. OF FILLED LEVELS = 2066 MOLECULAR WEIGHT = 10378.619 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 1403 O 624 45.49167 H 1038 H 1413 32.00690 O 475 H 871 26.71065 SCF CALCULATIONS = 36 COMPUTATION TIME = 1 HOURS 7 MINUTES AND 30.302 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 PM6 PDBOUT geo_ref="PANCREATIC_TRYPSIN_INHIBITOR_(1G6X).mop"10 SETUP LBFGS OPT GNORM=5 PL MOZYME PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) N( 1 ARG* 1) -8.73688584 +1 7.86805796 +1 -10.38323512 +1 -0.2160 C( 2 ARG* 1) -7.85461240 +1 6.77102036 +1 -9.83257863 +1 -0.1355 C( 3 ARG* 1) -8.60401233 +1 6.17659825 +1 -8.63389664 +1 0.5547 O( 4 ARG* 1) -9.40002317 +1 6.85048021 +1 -7.95882806 +1 -0.6782 C( 5 ARG 1) -6.41212064 +1 7.20593930 +1 -9.52531273 +1 -0.2695 C( 6 ARG 1) -6.08314614 +1 7.27280066 +1 -8.03628519 +1 -0.3199 C( 7 ARG 1) -4.74799462 +1 7.93760564 +1 -7.64235634 +1 -0.0795 N( 8 ARG 1) -3.83825695 +1 8.28720727 +1 -8.74054409 +1 -0.4886 C( 9 ARG 1) -3.95824201 +1 9.47108945 +1 -9.49948347 +1 0.5142 N( 10 ARG 1) -4.73455107 +1 10.52496881 +1 -8.96196004 +1 -0.5568 N( 11 ARG 1) -3.20754506 +1 9.66127852 +1 -10.57347053 +1 -0.7814 N( 12 PRO* 2) -8.40531668 +1 4.85563083 +1 -8.37067720 +1 -0.3468 C( 13 PRO* 2) -9.19063641 +1 4.14012624 +1 -7.32785236 +1 -0.0271 C( 14 PRO* 2) -8.94205051 +1 4.78595239 +1 -5.96053418 +1 0.5730 O( 15 PRO* 2) -7.83253880 +1 5.11154820 +1 -5.53284063 +1 -0.6414 C( 16 PRO 2) -8.69211831 +1 2.68291203 +1 -7.37093693 +1 -0.2596 C( 17 PRO 2) -8.06076132 +1 2.54421829 +1 -8.76853972 +1 -0.2596 C( 18 PRO 2) -7.45857555 +1 3.92654591 +1 -9.05883288 +1 -0.1219 N( 19 ASP* 3) -10.07578299 +1 4.93024262 +1 -5.19325296 +1 -0.5145 C( 20 ASP* 3) -10.02209230 +1 5.59149500 +1 -3.87565572 +1 0.0566 C( 21 ASP* 3) -9.04382648 +1 4.85617519 +1 -2.94287000 +1 0.5505 O( 22 ASP* 3) -8.34805951 +1 5.50222029 +1 -2.13694698 +1 -0.6881 C( 23 ASP 3) -11.39916170 +1 5.59198356 +1 -3.23146192 +1 -0.5390 C( 24 ASP 3) -12.36032236 +1 6.59363524 +1 -3.84810560 +1 0.7908 O( 25 ASP 3) -11.98389151 +1 7.47907848 +1 -4.63095417 +1 -0.7091 O( 26 ASP 3) -13.57624861 +1 6.43011415 +1 -3.49090713 +1 -0.8368 N( 27 PHE* 4) -8.95956359 +1 3.48804574 +1 -2.98323943 +1 -0.4671 C( 28 PHE* 4) -8.04503098 +1 2.80408051 +1 -2.04230186 +1 -0.0070 C( 29 PHE* 4) -6.56264153 +1 3.17272721 +1 -2.27328700 +1 0.5673 O( 30 PHE* 4) -5.74415684 +1 3.05988977 +1 -1.35029514 +1 -0.6835 C( 31 PHE 4) -8.24678730 +1 1.28759321 +1 -2.07679842 +1 -0.3370 C( 32 PHE 4) -7.75881832 +1 0.57653965 +1 -3.30947304 +1 0.0253 C( 33 PHE 4) -6.38711747 +1 0.33912994 +1 -3.50039030 +1 -0.1766 C( 34 PHE 4) -8.67977975 +1 0.08406024 +1 -4.24280915 +1 -0.1675 C( 35 PHE 4) -5.95209523 +1 -0.39855585 +1 -4.60294750 +1 -0.1397 C( 36 PHE 4) -8.24093661 +1 -0.66700307 +1 -5.33658319 +1 -0.1438 C( 37 PHE 4) -6.87837386 +1 -0.91930828 +1 -5.51349958 +1 -0.1321 N( 38 CYS* 5) -6.19727451 +1 3.66281216 +1 -3.50165272 +1 -0.4456 C( 39 CYS* 5) -4.83207169 +1 4.13918649 +1 -3.80277922 +1 -0.0118 C( 40 CYS* 5) -4.44286603 +1 5.41375051 +1 -3.01338204 +1 0.5634 O( 41 CYS* 5) -3.26090007 +1 5.74288063 +1 -2.93633147 +1 -0.6256 C( 42 CYS 5) -4.74780949 +1 4.51629963 +1 -5.27751734 +1 -0.3592 S( 43 CYS 5) -5.03159902 +1 3.07836906 +1 -6.31913527 +1 -0.0143 N( 44 LEU* 6) -5.45960356 +1 6.15430820 +1 -2.46339697 +1 -0.4759 C( 45 LEU* 6) -5.21980298 +1 7.41433484 +1 -1.72978337 +1 -0.0428 C( 46 LEU* 6) -4.98597492 +1 7.16105813 +1 -0.23252967 +1 0.5706 O( 47 LEU* 6) -4.63610914 +1 8.05157401 +1 0.53827793 +1 -0.6182 C( 48 LEU 6) -6.44991496 +1 8.32510657 +1 -1.86596589 +1 -0.3175 C( 49 LEU 6) -6.89611448 +1 8.53229793 +1 -3.32931114 +1 0.0248 C( 50 LEU 6) -8.09069944 +1 9.48913878 +1 -3.35096547 +1 -0.5069 C( 51 LEU 6) -5.75202767 +1 9.05545797 +1 -4.19711971 +1 -0.5056 N( 52 GLU* 7) -5.24345027 +1 5.88190826 +1 0.22938158 +1 -0.4522 C( 53 GLU* 7) -5.10683087 +1 5.57279730 +1 1.65804844 +1 -0.0452 C( 54 GLU* 7) -3.61408125 +1 5.49776518 +1 2.01124218 +1 0.5476 O( 55 GLU* 7) -2.74496032 +1 5.13703059 +1 1.21635073 +1 -0.6325 C( 56 GLU 7) -5.74090350 +1 4.20997129 +1 1.96860483 +1 -0.2642 C( 57 GLU 7) -7.23738651 +1 4.21277071 +1 1.68947340 +1 -0.4637 C( 58 GLU 7) -7.99076394 +1 5.05003360 +1 2.69191122 +1 0.7212 O( 59 GLU 7) -7.66714206 +1 5.13200359 +1 3.87913776 +1 -0.6380 O( 60 GLU 7) -9.06253057 +1 5.68859468 +1 2.28286916 +1 -0.6722 N( 61 PRO* 8) -3.27849760 +1 5.87370324 +1 3.28749618 +1 -0.3913 C( 62 PRO* 8) -1.87693506 +1 5.75888602 +1 3.76790553 +1 -0.0126 C( 63 PRO* 8) -1.49169442 +1 4.27788600 +1 3.78693371 +1 0.5736 O( 64 PRO* 8) -2.31155707 +1 3.35616472 +1 3.94419638 +1 -0.6970 C( 65 PRO 8) -1.91511455 +1 6.32385619 +1 5.19701401 +1 -0.2755 C( 66 PRO 8) -3.36663478 +1 6.11244939 +1 5.65617676 +1 -0.2684 C( 67 PRO 8) -4.19647649 +1 6.32459352 +1 4.38073885 +1 -0.0864 N( 68 PRO* 9) -0.17327050 +1 3.96650739 +1 3.59057408 +1 -0.3346 C( 69 PRO* 9) 0.29900494 +1 2.56052991 +1 3.69139413 +1 -0.0166 C( 70 PRO* 9) 0.04165361 +1 2.03845944 +1 5.11701322 +1 0.5706 O( 71 PRO* 9) 0.10385762 +1 2.72413771 +1 6.13690191 +1 -0.6205 C( 72 PRO 9) 1.80484349 +1 2.64005380 +1 3.40031157 +1 -0.3092 C( 73 PRO 9) 2.20567364 +1 4.06715577 +1 3.81438242 +1 -0.2713 C( 74 PRO 9) 0.96674612 +1 4.92435747 +1 3.50729502 +1 -0.1155 N( 75 TYR* 10) -0.21426302 +1 0.68165605 +1 5.18641207 +1 -0.4910 C( 76 TYR* 10) -0.69160092 +1 0.07195979 +1 6.44484521 +1 -0.0268 C( 77 TYR* 10) 0.23475185 +1 -1.13660891 +1 6.67875947 +1 0.5960 O( 78 TYR* 10) 0.16768395 +1 -2.20057152 +1 6.05990399 +1 -0.6406 C( 79 TYR 10) -2.16463769 +1 -0.34940665 +1 6.33001768 +1 -0.3152 C( 80 TYR 10) -2.64612335 +1 -1.01202487 +1 7.58718172 +1 -0.1076 C( 81 TYR 10) -2.95471305 +1 -0.24292783 +1 8.72003351 +1 -0.0615 C( 82 TYR 10) -2.82289514 +1 -2.40530116 +1 7.62552945 +1 -0.0015 C( 83 TYR 10) -3.44095814 +1 -0.84570976 +1 9.88067631 +1 -0.3648 C( 84 TYR 10) -3.31995011 +1 -3.02680293 +1 8.76824306 +1 -0.3469 C( 85 TYR 10) -3.61992246 +1 -2.23655817 +1 9.88815041 +1 0.3434 O( 86 TYR 10) -4.10395452 +1 -2.90909769 +1 10.97388422 +1 -0.6746 N( 87 ALA* 11) 1.20414345 +1 -0.93449912 +1 7.63714656 +1 -0.5148 C( 88 ALA* 11) 2.12625122 +1 -2.02342090 +1 8.02197123 +1 0.0428 C( 89 ALA* 11) 1.38784657 +1 -3.10745628 +1 8.83228445 +1 0.5487 O( 90 ALA* 11) 1.74022477 +1 -4.29880601 +1 8.77368982 +1 -0.6840 C( 91 ALA 11) 3.25676236 +1 -1.46620623 +1 8.86808665 +1 -0.5302 N( 92 GLY* 12) 0.34103070 +1 -2.70018042 +1 9.62132099 +1 -0.4064 C( 93 GLY* 12) -0.37482347 +1 -3.64538187 +1 10.47700944 +1 -0.2232 C( 94 GLY* 12) 0.45416546 +1 -4.04578662 +1 11.69163027 +1 0.5938 O( 95 GLY* 12) 1.57816155 +1 -3.59770245 +1 11.95449146 +1 -0.6818 N( 96 ALA* 13) -0.16069429 +1 -4.96788530 +1 12.50404832 +1 -0.5055 C( 97 ALA* 13) 0.37113408 +1 -5.29943879 +1 13.84106004 +1 0.0384 C( 98 ALA* 13) 1.39016915 +1 -6.45352655 +1 13.81602707 +1 0.5406 O( 99 ALA* 13) 2.11841617 +1 -6.64114387 +1 14.79947376 +1 -0.6291 C( 100 ALA 13) -0.78136553 +1 -5.70839970 +1 14.74792683 +1 -0.5086 N( 101 CYS* 14) 1.46140201 +1 -7.28098125 +1 12.72219462 +1 -0.4521 C( 102 CYS* 14) 2.34079219 +1 -8.46205368 +1 12.78394740 +1 0.0040 C( 103 CYS* 14) 3.80532709 +1 -8.01647583 +1 12.56550852 +1 0.5772 O( 104 CYS* 14) 4.13173400 +1 -6.88205788 +1 12.19807982 +1 -0.6660 C( 105 CYS 14) 1.91444435 +1 -9.50692476 +1 11.76659567 +1 -0.3632 S( 106 CYS 14) 0.37446511 +1 -10.23145829 +1 12.37805537 +1 0.0178 N( 107 ARG* 15) 4.72464115 +1 -8.99736882 +1 12.84308710 +1 -0.4911 C( 108 ARG* 15) 6.13735159 +1 -8.68455322 +1 13.12692692 +1 -0.0402 C( 109 ARG* 15) 7.06548598 +1 -9.14666049 +1 12.00321970 +1 0.5588 O( 110 ARG* 15) 8.29358508 +1 -9.16929687 +1 12.16709470 +1 -0.6794 C( 111 ARG 15) 6.53763802 +1 -9.36138055 +1 14.44765956 +1 -0.2793 C( 112 ARG 15) 5.59396729 +1 -8.90571920 +1 15.56537411 +1 -0.3001 C( 113 ARG 15) 6.09970091 +1 -9.41891751 +1 16.91097763 +1 -0.1110 N( 114 ARG 15) 5.17452633 +1 -9.03572100 +1 18.00906774 +1 -0.4574 C( 115 ARG 15) 5.31608369 +1 -9.66189071 +1 19.27220377 +1 0.5071 N( 116 ARG 15) 6.52386694 +1 -10.38708984 +1 19.47830149 +1 -0.6220 N( 117 ARG 15) 4.33053231 +1 -9.53577657 +1 20.13130587 +1 -0.7044 N( 118 ALA* 16) 6.51160739 +1 -9.49447503 +1 10.79958875 +1 -0.4330 C( 119 ALA* 16) 7.39539964 +1 -9.75125715 +1 9.65065151 +1 0.0105 C( 120 ALA* 16) 7.90445986 +1 -8.38891895 +1 9.12512942 +1 0.5687 O( 121 ALA* 16) 7.38804739 +1 -7.31119147 +1 9.41656379 +1 -0.6340 C( 122 ALA 16) 6.64607178 +1 -10.48117696 +1 8.55035847 +1 -0.5115 N( 123 ARG* 17) 8.99964668 +1 -8.47870607 +1 8.29235567 +1 -0.4957 C( 124 ARG* 17) 9.51228605 +1 -7.29735119 +1 7.56345840 +1 -0.0208 C( 125 ARG* 17) 9.49801420 +1 -7.73135446 +1 6.08100889 +1 0.5514 O( 126 ARG* 17) 10.38474330 +1 -8.36537081 +1 5.53522883 +1 -0.5462 C( 127 ARG 17) 10.91684696 +1 -6.91782210 +1 8.04787933 +1 -0.3203 C( 128 ARG 17) 11.62432176 +1 -5.87527255 +1 7.17307500 +1 -0.2908 C( 129 ARG 17) 12.28868541 +1 -4.73747240 +1 7.97700834 +1 -0.0842 N( 130 ARG 17) 13.67023766 +1 -4.46942963 +1 7.52163126 +1 -0.5157 C( 131 ARG 17) 14.15356953 +1 -3.41351941 +1 6.71415292 +1 0.5196 N( 132 ARG 17) 13.38514090 +1 -2.27534420 +1 6.39749077 +1 -0.5241 N( 133 ARG 17) 15.38737526 +1 -3.45749371 +1 6.22617689 +1 -0.7298 N( 134 ILE* 18) 8.35134274 +1 -7.32878271 +1 5.40645944 +1 -0.4928 C( 135 ILE* 18) 8.09891929 +1 -7.76671440 +1 4.02153718 +1 -0.0997 C( 136 ILE* 18) 8.02183541 +1 -6.46324130 +1 3.21856369 +1 0.5931 O( 137 ILE* 18) 7.23018469 +1 -5.55898740 +1 3.47115603 +1 -0.6201 C( 138 ILE 18) 6.74507967 +1 -8.51436378 +1 3.88380355 +1 -0.0414 C( 139 ILE 18) 6.74021368 +1 -9.77964661 +1 4.75951326 +1 -0.2518 C( 140 ILE 18) 6.49373035 +1 -8.85250026 +1 2.41407056 +1 -0.5143 C( 141 ILE 18) 5.32752072 +1 -10.29613444 +1 5.00515995 +1 -0.4832 N( 142 ILE* 19) 8.90411079 +1 -6.33395407 +1 2.16617778 +1 -0.4748 C( 143 ILE* 19) 8.94156268 +1 -5.05601455 +1 1.43141267 +1 -0.0848 C( 144 ILE* 19) 7.79923246 +1 -5.10408960 +1 0.40022257 +1 0.5747 O( 145 ILE* 19) 7.67571712 +1 -6.01765166 +1 -0.43634958 +1 -0.6909 C( 146 ILE 19) 10.30276337 +1 -4.83178580 +1 0.73064660 +1 -0.0358 C( 147 ILE 19) 11.46829294 +1 -4.94471544 +1 1.73350527 +1 -0.2519 C( 148 ILE 19) 10.27122520 +1 -3.47248620 +1 0.03328788 +1 -0.5156 C( 149 ILE 19) 11.30554214 +1 -4.09952519 +1 2.99159197 +1 -0.4720 N( 150 ARG* 20) 6.91044179 +1 -4.07279279 +1 0.48683841 +1 -0.4240 C( 151 ARG* 20) 5.75435387 +1 -3.95030288 +1 -0.41454386 +1 -0.0609 C( 152 ARG* 20) 5.79572885 +1 -2.52047082 +1 -0.98566444 +1 0.5913 O( 153 ARG* 20) 6.57959260 +1 -1.65450615 +1 -0.61200006 +1 -0.6218 C( 154 ARG 20) 4.44134283 +1 -4.21172773 +1 0.34695302 +1 -0.2757 C( 155 ARG 20) 4.32475598 +1 -5.66691526 +1 0.80785493 +1 -0.2801 C( 156 ARG 20) 4.06697598 +1 -6.57401637 +1 -0.40307315 +1 -0.0863 N( 157 ARG 20) 3.94915432 +1 -8.00623970 +1 -0.05328956 +1 -0.4645 C( 158 ARG 20) 2.84638255 +1 -8.53653496 +1 0.59832989 +1 0.5430 N( 159 ARG 20) 1.71122601 +1 -7.80205149 +1 0.85942818 +1 -0.5235 N( 160 ARG 20) 2.89357987 +1 -9.84808900 +1 0.97072129 +1 -0.5334 N( 161 TYR* 21) 4.86802424 +1 -2.29119455 +1 -1.97710340 +1 -0.4905 C( 162 TYR* 21) 4.77614404 +1 -0.98262762 +1 -2.63859899 +1 -0.0396 C( 163 TYR* 21) 3.39276522 +1 -0.40470684 +1 -2.29761332 +1 0.5589 O( 164 TYR* 21) 2.37162208 +1 -1.09346950 +1 -2.20450297 +1 -0.6524 C( 165 TYR 21) 4.89487135 +1 -1.12376382 +1 -4.16872368 +1 -0.3196 C( 166 TYR 21) 6.30791917 +1 -1.45685843 +1 -4.55116139 +1 -0.0702 C( 167 TYR 21) 6.78184425 +1 -2.77499002 +1 -4.42276696 +1 -0.0540 C( 168 TYR 21) 7.17680612 +1 -0.44353403 +1 -4.97985905 +1 -0.0415 C( 169 TYR 21) 8.10406228 +1 -3.08566651 +1 -4.72623147 +1 -0.2906 C( 170 TYR 21) 8.50686293 +1 -0.73064634 +1 -5.29271498 +1 -0.3624 C( 171 TYR 21) 8.95173026 +1 -2.05243149 +1 -5.15965375 +1 0.3144 O( 172 TYR 21) 10.24378800 +1 -2.42521105 +1 -5.44451526 +1 -0.4834 N( 173 PHE* 22) 3.36908121 +1 0.95220318 +1 -2.13384970 +1 -0.4359 C( 174 PHE* 22) 2.08909353 +1 1.66853272 +1 -1.99426775 +1 -0.0351 C( 175 PHE* 22) 2.17738664 +1 2.87375384 +1 -2.94284988 +1 0.5709 O( 176 PHE* 22) 3.23483657 +1 3.40209658 +1 -3.28647067 +1 -0.6417 C( 177 PHE 22) 1.82064225 +1 2.11781225 +1 -0.54745022 +1 -0.3259 C( 178 PHE 22) 2.64701742 +1 3.29061841 +1 -0.10047757 +1 0.0105 C( 179 PHE 22) 3.99619679 +1 3.13161370 +1 0.24785144 +1 -0.1681 C( 180 PHE 22) 2.05832980 +1 4.56281415 +1 -0.01127474 +1 -0.1288 C( 181 PHE 22) 4.74903537 +1 4.23146070 +1 0.67017372 +1 -0.1546 C( 182 PHE 22) 2.81399731 +1 5.65793199 +1 0.41396731 +1 -0.1693 C( 183 PHE 22) 4.16135392 +1 5.49776171 +1 0.75080124 +1 -0.1480 N( 184 TYR* 23) 0.96769712 +1 3.30658935 +1 -3.42501866 +1 -0.4915 C( 185 TYR* 23) 0.89572235 +1 4.55586250 +1 -4.19498794 +1 -0.0183 C( 186 TYR* 23) 0.84681435 +1 5.71924352 +1 -3.18058174 +1 0.5645 O( 187 TYR* 23) -0.00481837 +1 5.82788819 +1 -2.29514402 +1 -0.6470 C( 188 TYR 23) -0.36748845 +1 4.55619017 +1 -5.06753528 +1 -0.2872 C( 189 TYR 23) -0.42191574 +1 5.78646592 +1 -5.92289195 +1 -0.1216 C( 190 TYR 23) 0.47009527 +1 5.94064064 +1 -6.99986692 +1 -0.0691 C( 191 TYR 23) -1.36790124 +1 6.78691622 +1 -5.65774876 +1 -0.0663 C( 192 TYR 23) 0.43429146 +1 7.07544266 +1 -7.79903082 +1 -0.3140 C( 193 TYR 23) -1.43394209 +1 7.92694767 +1 -6.45456507 +1 -0.3538 C( 194 TYR 23) -0.52856912 +1 8.06950439 +1 -7.52278085 +1 0.3988 O( 195 TYR 23) -0.49277797 +1 9.16546864 +1 -8.31318540 +1 -0.5514 N( 196 ASN* 24) 1.88107273 +1 6.61501262 +1 -3.32042240 +1 -0.4580 C( 197 ASN* 24) 1.95003659 +1 7.87437898 +1 -2.55966546 +1 0.0182 C( 198 ASN* 24) 1.32917688 +1 8.95496946 +1 -3.47661206 +1 0.5882 O( 199 ASN* 24) 1.89694073 +1 9.34938037 +1 -4.49117982 +1 -0.6313 C( 200 ASN 24) 3.42111751 +1 8.18569442 +1 -2.27248516 +1 -0.4550 C( 201 ASN 24) 3.57186134 +1 9.48634253 +1 -1.53020847 +1 0.6282 O( 202 ASN 24) 2.75067682 +1 10.41571831 +1 -1.64650624 +1 -0.6859 N( 203 ASN 24) 4.66885217 +1 9.62765899 +1 -0.73294148 +1 -0.5757 N( 204 ALA* 25) 0.04342159 +1 9.32494371 +1 -3.13873054 +1 -0.4843 C( 205 ALA* 25) -0.75115456 +1 10.20018052 +1 -4.02368912 +1 0.0033 C( 206 ALA* 25) -0.26432453 +1 11.65960757 +1 -4.02033237 +1 0.5594 O( 207 ALA* 25) -0.41506901 +1 12.35562258 +1 -5.02306940 +1 -0.6365 C( 208 ALA 25) -2.22049878 +1 10.14616781 +1 -3.62608311 +1 -0.5059 N( 209 LYS* 26) 0.35003530 +1 12.15029447 +1 -2.88723402 +1 -0.4919 C( 210 LYS* 26) 1.00575702 +1 13.47497668 +1 -2.91474950 +1 0.0140 C( 211 LYS* 26) 2.19422932 +1 13.46400269 +1 -3.90300956 +1 0.5412 O( 212 LYS* 26) 2.38167678 +1 14.39998103 +1 -4.68121004 +1 -0.6062 C( 213 LYS 26) 1.51861143 +1 13.86446682 +1 -1.51689103 +1 -0.3151 C( 214 LYS 26) 2.30708352 +1 15.18071261 +1 -1.58988151 +1 -0.2465 C( 215 LYS 26) 2.99166814 +1 15.57029885 +1 -0.27683144 +1 -0.3158 C( 216 LYS 26) 3.66568533 +1 16.95633750 +1 -0.35479445 +1 -0.1412 N( 217 LYS 26) 4.92708227 +1 17.00223675 +1 -1.14087562 +1 -0.5081 N( 218 ALA* 27) 3.09519957 +1 12.42313117 +1 -3.79098708 +1 -0.5000 C( 219 ALA* 27) 4.28248732 +1 12.33751661 +1 -4.67133270 +1 0.0187 C( 220 ALA* 27) 3.93183275 +1 11.91619337 +1 -6.11751676 +1 0.5406 O( 221 ALA* 27) 4.68907423 +1 12.19768878 +1 -7.04209054 +1 -0.5921 C( 222 ALA 27) 5.28361142 +1 11.35868783 +1 -4.07443429 +1 -0.5205 N( 223 GLY* 28) 2.72428485 +1 11.27363614 +1 -6.32938511 +1 -0.4400 C( 224 GLY* 28) 2.39777529 +1 10.71300189 +1 -7.64657167 +1 -0.2336 C( 225 GLY* 28) 3.27687570 +1 9.56410661 +1 -8.11521989 +1 0.5820 O( 226 GLY* 28) 3.57159893 +1 9.40364827 +1 -9.28978429 +1 -0.5514 N( 227 LEU* 29) 3.71554341 +1 8.66363052 +1 -7.14959512 +1 -0.5158 C( 228 LEU* 29) 4.39188582 +1 7.45234767 +1 -7.65547706 +1 -0.0100 C( 229 LEU* 29) 4.37389502 +1 6.43022083 +1 -6.52166024 +1 0.5831 O( 230 LEU* 29) 3.95550590 +1 6.64599832 +1 -5.39053475 +1 -0.6128 C( 231 LEU 29) 5.79156093 +1 7.73557571 +1 -8.23234169 +1 -0.3555 C( 232 LEU 29) 6.69823829 +1 8.65556148 +1 -7.39752434 +1 0.0519 C( 233 LEU 29) 7.05479759 +1 8.02881449 +1 -6.04587318 +1 -0.5267 C( 234 LEU 29) 7.98138297 +1 8.98087202 +1 -8.17240505 +1 -0.5079 N( 235 CYS* 30) 4.78972542 +1 5.16573824 +1 -6.91109017 +1 -0.4807 C( 236 CYS* 30) 4.74198201 +1 4.04146366 +1 -5.96806103 +1 -0.0328 C( 237 CYS* 30) 6.11334847 +1 3.95687587 +1 -5.25647843 +1 0.5377 O( 238 CYS* 30) 7.18461885 +1 4.00984013 +1 -5.84265078 +1 -0.5751 C( 239 CYS 30) 4.47928988 +1 2.74970372 +1 -6.72936938 +1 -0.3362 S( 240 CYS 30) 2.75142326 +1 2.77943565 +1 -7.27557512 +1 -0.0591 N( 241 GLN* 31) 5.99592635 +1 3.85463795 +1 -3.88956247 +1 -0.4765 C( 242 GLN* 31) 7.17437518 +1 3.81744247 +1 -3.01230490 +1 -0.0420 C( 243 GLN* 31) 7.10363798 +1 2.50606954 +1 -2.21401119 +1 0.5791 O( 244 GLN* 31) 6.09117703 +1 1.81379648 +1 -2.11576002 +1 -0.6500 C( 245 GLN 31) 7.15195866 +1 5.02238904 +1 -2.05732639 +1 -0.2630 C( 246 GLN 31) 7.31685329 +1 6.32417737 +1 -2.84069860 +1 -0.4048 C( 247 GLN 31) 7.18302571 +1 7.52218939 +1 -1.93426632 +1 0.6283 O( 248 GLN 31) 6.59913360 +1 7.47714729 +1 -0.83787626 +1 -0.6788 N( 249 GLN 31) 7.71057324 +1 8.70399787 +1 -2.37826524 +1 -0.5799 N( 250 THR* 32) 8.28337948 +1 2.14140703 +1 -1.61566849 +1 -0.4872 C( 251 THR* 32) 8.32737916 +1 0.93592067 +1 -0.78767377 +1 -0.1288 C( 252 THR* 32) 7.94054281 +1 1.30154821 +1 0.65257582 +1 0.5852 O( 253 THR* 32) 8.11800547 +1 2.41645893 +1 1.15970848 +1 -0.6574 C( 254 THR 32) 9.74437625 +1 0.29663504 +1 -0.78920442 +1 0.2371 O( 255 THR 32) 10.64089045 +1 1.32719697 +1 -0.34938031 +1 -0.6609 C( 256 THR 32) 10.12914446 +1 -0.15515633 +1 -2.18798544 +1 -0.5575 N( 257 PHE* 33) 7.39480285 +1 0.26203468 +1 1.35779130 +1 -0.4659 C( 258 PHE* 33) 7.17568249 +1 0.34870517 +1 2.81207083 +1 -0.0281 C( 259 PHE* 33) 7.34694780 +1 -1.08241589 +1 3.34777390 +1 0.5861 O( 260 PHE* 33) 7.39048614 +1 -2.07531125 +1 2.62593508 +1 -0.6263 C( 261 PHE 33) 5.80321341 +1 0.94136594 +1 3.17336925 +1 -0.3373 C( 262 PHE 33) 4.63405883 +1 0.01576713 +1 2.97966996 +1 0.0299 C( 263 PHE 33) 4.15905116 +1 -0.26583381 +1 1.69067947 +1 -0.1802 C( 264 PHE 33) 3.98277131 +1 -0.53657228 +1 4.09477571 +1 -0.1724 C( 265 PHE 33) 3.02224472 +1 -1.06102513 +1 1.51873438 +1 -0.1342 C( 266 PHE 33) 2.84398460 +1 -1.32542484 +1 3.91694922 +1 -0.1227 C( 267 PHE 33) 2.35173101 +1 -1.57404548 +1 2.63200138 +1 -0.1884 N( 268 VAL* 34) 7.45939700 +1 -1.15771626 +1 4.71554271 +1 -0.4760 C( 269 VAL* 34) 7.63327084 +1 -2.46519908 +1 5.35983956 +1 -0.0753 C( 270 VAL* 34) 6.25400379 +1 -2.86314556 +1 5.91850448 +1 0.5705 O( 271 VAL* 34) 5.61544492 +1 -2.22873763 +1 6.75435698 +1 -0.6108 C( 272 VAL 34) 8.68622456 +1 -2.41123804 +1 6.49129297 +1 0.0062 C( 273 VAL 34) 8.78941654 +1 -3.79711053 +1 7.12746342 +1 -0.5306 C( 274 VAL 34) 10.02845683 +1 -1.96738868 +1 5.91634850 +1 -0.5034 N( 275 TYR* 35) 5.78120485 +1 -4.04418866 +1 5.38880503 +1 -0.4869 C( 276 TYR* 35) 4.48288901 +1 -4.63094981 +1 5.75642551 +1 0.0048 C( 277 TYR* 35) 4.80150512 +1 -5.78259466 +1 6.73744199 +1 0.5473 O( 278 TYR* 35) 5.70913271 +1 -6.58841119 +1 6.56518573 +1 -0.6163 C( 279 TYR 35) 3.81006132 +1 -5.15543826 +1 4.47587991 +1 -0.3343 C( 280 TYR 35) 2.62849391 +1 -6.04372578 +1 4.71594585 +1 -0.0921 C( 281 TYR 35) 1.52531768 +1 -5.61810115 +1 5.48298877 +1 -0.1037 C( 282 TYR 35) 2.62223190 +1 -7.33224945 +1 4.16307023 +1 -0.0914 C( 283 TYR 35) 0.43997744 +1 -6.45996847 +1 5.69112816 +1 -0.2963 C( 284 TYR 35) 1.52740355 +1 -8.17890883 +1 4.33015226 +1 -0.3841 C( 285 TYR 35) 0.44072864 +1 -7.74041183 +1 5.09923163 +1 0.3564 O( 286 TYR 35) -0.66367101 +1 -8.50578668 +1 5.31552822 +1 -0.5270 N( 287 GLY* 36) 3.97146776 +1 -5.85084338 +1 7.84447040 +1 -0.4838 C( 288 GLY* 36) 4.25025273 +1 -6.80505927 +1 8.92482910 +1 -0.2531 C( 289 GLY* 36) 3.68962367 +1 -8.19581034 +1 8.69730065 +1 0.5942 O( 290 GLY* 36) 3.89399744 +1 -9.10425710 +1 9.50588329 +1 -0.6244 N( 291 GLY* 37) 2.92303302 +1 -8.42932531 +1 7.56658580 +1 -0.4507 C( 292 GLY* 37) 2.53087858 +1 -9.79569520 +1 7.21299061 +1 -0.2587 C( 293 GLY* 37) 1.10329726 +1 -10.16133476 +1 7.59114014 +1 0.6110 O( 294 GLY* 37) 0.67898698 +1 -11.28307850 +1 7.26294307 +1 -0.6720 N( 295 CYS* 38) 0.31923287 +1 -9.26775552 +1 8.26496596 +1 -0.4388 C( 296 CYS* 38) -1.09972036 +1 -9.55760690 +1 8.53137680 +1 0.0027 C( 297 CYS* 38) -1.92824852 +1 -8.30313859 +1 8.16335330 +1 0.5703 O( 298 CYS* 38) -1.51066746 +1 -7.15700401 +1 8.33519201 +1 -0.6187 C( 299 CYS 38) -1.41156980 +1 -9.76465358 +1 10.01133409 +1 -0.4238 S( 300 CYS 38) -0.43198490 +1 -11.09366080 +1 10.71209804 +1 -0.0196 N( 301 ARG* 39) -3.19010748 +1 -8.58729834 +1 7.68987785 +1 -0.4687 C( 302 ARG* 39) -4.23394235 +1 -7.54543000 +1 7.63110559 +1 -0.0677 C( 303 ARG* 39) -3.88972267 +1 -6.46890560 +1 6.59896936 +1 0.5867 O( 304 ARG* 39) -4.25926814 +1 -5.29672443 +1 6.72258038 +1 -0.6514 C( 305 ARG 39) -4.53945366 +1 -6.93878289 +1 9.01030430 +1 -0.2904 C( 306 ARG 39) -5.31783758 +1 -7.98458111 +1 9.80761908 +1 -0.3033 C( 307 ARG 39) -5.71669886 +1 -7.47086113 +1 11.18544321 +1 -0.0709 N( 308 ARG 39) -6.59186289 +1 -8.38506126 +1 11.95169485 +1 -0.4756 C( 309 ARG 39) -6.61271066 +1 -9.79788846 +1 12.02586748 +1 0.4945 N( 310 ARG 39) -5.90486714 +1 -10.64103121 +1 11.10720262 +1 -0.6158 N( 311 ARG 39) -7.33841701 +1 -10.28839489 +1 13.00281761 +1 -0.6444 N( 312 ALA* 40) -3.24675629 +1 -6.91455765 +1 5.47192427 +1 -0.4641 C( 313 ALA* 40) -2.94327687 +1 -6.00311557 +1 4.35533332 +1 0.0137 C( 314 ALA* 40) -4.24136515 +1 -5.29908502 +1 3.91384273 +1 0.5739 O( 315 ALA* 40) -5.31807601 +1 -5.86391281 +1 3.73286388 +1 -0.6145 C( 316 ALA 40) -2.43638266 +1 -6.79095462 +1 3.15353056 +1 -0.5175 N( 317 LYS* 41) -4.06561430 +1 -3.95274613 +1 3.67692811 +1 -0.4636 C( 318 LYS* 41) -5.10491111 +1 -3.18204432 +1 2.98806011 +1 -0.0566 C( 319 LYS* 41) -4.74545541 +1 -3.19455135 +1 1.49246608 +1 0.5567 O( 320 LYS* 41) -3.80042528 +1 -3.82918637 +1 1.02615138 +1 -0.6360 C( 321 LYS 41) -5.21396414 +1 -1.77944398 +1 3.59790268 +1 -0.2897 C( 322 LYS 41) -5.65979629 +1 -1.89742770 +1 5.06263753 +1 -0.2105 C( 323 LYS 41) -5.92558071 +1 -0.52800499 +1 5.68137442 +1 -0.3233 C( 324 LYS 41) -6.26384245 +1 -0.62681196 +1 7.17597443 +1 -0.1591 N( 325 LYS 41) -7.48345660 +1 -1.41248154 +1 7.51334815 +1 -0.5708 N( 326 ARG* 42) -5.56514663 +1 -2.45807766 +1 0.65162084 +1 -0.4979 C( 327 ARG* 42) -5.46294234 +1 -2.68427867 +1 -0.80649378 +1 -0.0408 C( 328 ARG* 42) -4.30193311 +1 -1.88537352 +1 -1.41629995 +1 0.5822 O( 329 ARG* 42) -3.71091094 +1 -2.31752046 +1 -2.41145027 +1 -0.6429 C( 330 ARG 42) -6.78101073 +1 -2.33505567 +1 -1.49876035 +1 -0.2814 C( 331 ARG 42) -7.84833622 +1 -3.37727483 +1 -1.15704948 +1 -0.2957 C( 332 ARG 42) -9.21407468 +1 -2.97001220 +1 -1.71342840 +1 -0.0694 N( 333 ARG 42) -9.75329867 +1 -1.85626141 +1 -0.88564243 +1 -0.5523 C( 334 ARG 42) -10.91052938 +1 -1.13701276 +1 -1.28451033 +1 0.5074 N( 335 ARG 42) -11.61657394 +1 -1.59573537 +1 -2.42009842 +1 -0.5287 N( 336 ARG 42) -11.35476743 +1 -0.08287509 +1 -0.62907427 +1 -0.7195 N( 337 ASN* 43) -3.89535817 +1 -0.72707414 +1 -0.79001837 +1 -0.4802 C( 338 ASN* 43) -2.74694228 +1 0.05866258 +1 -1.29118973 +1 0.0023 C( 339 ASN* 43) -1.45300351 +1 -0.58950716 +1 -0.73227943 +1 0.5985 O( 340 ASN* 43) -0.73162288 +1 -0.08643318 +1 0.12254599 +1 -0.6152 C( 341 ASN 43) -2.87052220 +1 1.50886970 +1 -0.82974988 +1 -0.4484 C( 342 ASN 43) -1.91373454 +1 2.38981494 +1 -1.59515402 +1 0.6378 O( 343 ASN 43) -1.30939061 +1 1.96889951 +1 -2.59434620 +1 -0.6548 N( 344 ASN 43) -1.74610932 +1 3.66776414 +1 -1.14130325 +1 -0.5661 N( 345 ASN* 44) -1.20800262 +1 -1.82957584 +1 -1.28112257 +1 -0.5015 C( 346 ASN* 44) -0.13957027 +1 -2.71849640 +1 -0.78453029 +1 0.0188 C( 347 ASN* 44) 0.04893588 +1 -3.73143382 +1 -1.93066194 +1 0.5949 O( 348 ASN* 44) -0.82671109 +1 -4.56949944 +1 -2.19085734 +1 -0.6689 C( 349 ASN 44) -0.59789987 +1 -3.41018280 +1 0.50439746 +1 -0.4412 C( 350 ASN 44) 0.35468400 +1 -4.48000327 +1 0.97571183 +1 0.6318 O( 351 ASN 44) 1.07238004 +1 -5.12775608 +1 0.19784444 +1 -0.6799 N( 352 ASN 44) 0.33819636 +1 -4.75391150 +1 2.31801956 +1 -0.5761 N( 353 PHE* 45) 1.19466166 +1 -3.58353830 +1 -2.65569554 +1 -0.4304 C( 354 PHE* 45) 1.41043525 +1 -4.31303758 +1 -3.91247330 +1 -0.0492 C( 355 PHE* 45) 2.75481795 +1 -5.04271890 +1 -3.76946173 +1 0.5764 O( 356 PHE* 45) 3.69438272 +1 -4.65915718 +1 -3.07485103 +1 -0.6293 C( 357 PHE 45) 1.47865902 +1 -3.35929109 +1 -5.12051819 +1 -0.3292 C( 358 PHE 45) 0.18432944 +1 -2.61692976 +1 -5.31443978 +1 0.0779 C( 359 PHE 45) -0.80594724 +1 -3.14772361 +1 -6.15362000 +1 -0.2427 C( 360 PHE 45) -0.02710993 +1 -1.38853743 +1 -4.67289816 +1 -0.2369 C( 361 PHE 45) -2.00024607 +1 -2.45018666 +1 -6.34679413 +1 -0.1153 C( 362 PHE 45) -1.21937314 +1 -0.68931055 +1 -4.87959158 +1 -0.0711 C( 363 PHE 45) -2.20546136 +1 -1.21849679 +1 -5.71847669 +1 -0.1826 N( 364 LYS* 46) 2.84834324 +1 -6.19665889 +1 -4.51806530 +1 -0.5026 C( 365 LYS* 46) 4.08054187 +1 -7.00471064 +1 -4.48399769 +1 -0.0285 C( 366 LYS* 46) 5.14711939 +1 -6.47284912 +1 -5.46395643 +1 0.5601 O( 367 LYS* 46) 6.31089308 +1 -6.85388167 +1 -5.37718700 +1 -0.6058 C( 368 LYS 46) 3.73104669 +1 -8.47400039 +1 -4.75958975 +1 -0.2902 C( 369 LYS 46) 2.96973696 +1 -9.05496404 +1 -3.55087228 +1 -0.2612 C( 370 LYS 46) 1.96278188 +1 -10.14496657 +1 -3.94304505 +1 -0.2729 C( 371 LYS 46) 0.97733004 +1 -10.49462428 +1 -2.81110631 +1 -0.1270 N( 372 LYS 46) 0.21152630 +1 -11.73399131 +1 -3.16071620 +1 -0.5636 N( 373 SER* 47) 4.75726265 +1 -5.50717426 +1 -6.37288973 +1 -0.4511 C( 374 SER* 47) 5.72197065 +1 -4.92695674 +1 -7.31423665 +1 -0.1214 C( 375 SER* 47) 5.30810361 +1 -3.48308890 +1 -7.59486289 +1 0.6147 O( 376 SER* 47) 4.16830526 +1 -3.04223565 +1 -7.49223980 +1 -0.6059 C( 377 SER 47) 5.79435058 +1 -5.71976370 +1 -8.63544625 +1 0.0056 O( 378 SER 47) 4.55859907 +1 -5.54196246 +1 -9.34399687 +1 -0.6520 N( 379 ALA* 48) 6.36083368 +1 -2.69278715 +1 -8.03826722 +1 -0.5140 C( 380 ALA* 48) 6.11639563 +1 -1.32248621 +1 -8.53038790 +1 0.0267 C( 381 ALA* 48) 5.17752248 +1 -1.35626238 +1 -9.75902006 +1 0.5510 O( 382 ALA* 48) 4.31106308 +1 -0.50021596 +1 -9.89521210 +1 -0.6038 C( 383 ALA 48) 7.42298302 +1 -0.64004423 +1 -8.90003340 +1 -0.5098 N( 384 GLU* 49) 5.35119746 +1 -2.37157225 +1 -10.68046340 +1 -0.4877 C( 385 GLU* 49) 4.49250570 +1 -2.45081932 +1 -11.87972763 +1 -0.0213 C( 386 GLU* 49) 3.00526751 +1 -2.62008798 +1 -11.50579981 +1 0.5680 O( 387 GLU* 49) 2.14228989 +1 -1.97393104 +1 -12.08434798 +1 -0.5983 C( 388 GLU 49) 4.92214793 +1 -3.63024647 +1 -12.76065279 +1 -0.2761 C( 389 GLU 49) 4.09184030 +1 -3.69494940 +1 -14.04119730 +1 -0.3897 C( 390 GLU 49) 4.59858754 +1 -4.77632234 +1 -14.94059033 +1 0.6816 O( 391 GLU 49) 5.13963369 +1 -5.82746231 +1 -14.62191835 +1 -0.6067 O( 392 GLU 49) 4.40901608 +1 -4.48879649 +1 -16.24833609 +1 -0.4709 N( 393 ASP* 50) 2.68789056 +1 -3.55171518 +1 -10.53497484 +1 -0.5031 C( 394 ASP* 50) 1.26992986 +1 -3.75468239 +1 -10.16192010 +1 0.0088 C( 395 ASP* 50) 0.68464306 +1 -2.46889976 +1 -9.52651653 +1 0.5671 O( 396 ASP* 50) -0.43346447 +1 -2.06052333 +1 -9.80730770 +1 -0.6022 C( 397 ASP 50) 1.12666338 +1 -4.89612238 +1 -9.15372016 +1 -0.4230 C( 398 ASP 50) 1.27579198 +1 -6.22632494 +1 -9.80803266 +1 0.6899 O( 399 ASP 50) 1.32955757 +1 -6.48372516 +1 -10.99330116 +1 -0.5618 O( 400 ASP 50) 1.35211436 +1 -7.23673572 +1 -8.89067561 +1 -0.5329 N( 401 CYS* 51) 1.49580990 +1 -1.84648820 +1 -8.60266719 +1 -0.4831 C( 402 CYS* 51) 1.08707216 +1 -0.58084770 +1 -7.94649071 +1 -0.0078 C( 403 CYS* 51) 0.77643115 +1 0.52977002 +1 -8.97473529 +1 0.5931 O( 404 CYS* 51) -0.23727280 +1 1.20930697 +1 -8.87452535 +1 -0.6108 C( 405 CYS 51) 2.21877576 +1 -0.18343045 +1 -7.00740313 +1 -0.3612 S( 406 CYS 51) 1.82426984 +1 1.34709090 +1 -6.14217758 +1 -0.0147 N( 407 LEU* 52) 1.67429869 +1 0.70104226 +1 -10.00592268 +1 -0.4929 C( 408 LEU* 52) 1.50532697 +1 1.78813106 +1 -10.99354792 +1 0.0016 C( 409 LEU* 52) 0.35900535 +1 1.47366420 +1 -11.97795881 +1 0.5573 O( 410 LEU* 52) -0.40848308 +1 2.35173789 +1 -12.35993176 +1 -0.6065 C( 411 LEU 52) 2.80272973 +1 1.98710213 +1 -11.78075793 +1 -0.3616 C( 412 LEU 52) 3.89554114 +1 2.66794861 +1 -10.92869883 +1 0.0512 C( 413 LEU 52) 5.25704545 +1 2.44056012 +1 -11.59343337 +1 -0.5069 C( 414 LEU 52) 3.60431818 +1 4.15868467 +1 -10.73807862 +1 -0.5148 N( 415 UNK* 53) 0.22095854 +1 0.16792258 +1 -12.40658064 +1 -0.5071 C( 416 UNK* 53) -0.89343511 +1 -0.22761349 +1 -13.29959307 +1 -0.0061 C( 417 UNK* 53) -2.24192434 +1 0.07245843 +1 -12.61638740 +1 0.5825 O( 418 UNK* 53) -3.21613235 +1 0.51605641 +1 -13.23007158 +1 -0.6385 C( 419 UNK 53) -0.79161417 +1 -1.73048110 +1 -13.60528721 +1 -0.2961 C( 420 UNK 53) -1.91291640 +1 -2.22427305 +1 -14.52036128 +1 -0.2926 C( 421 UNK 53) -1.83429876 +1 -3.73850448 +1 -14.77205342 +1 -0.0686 N( 422 UNK 53) -0.50602890 +1 -4.07335127 +1 -15.33983193 +1 -0.4810 C( 423 UNK 53) 0.05145996 +1 -5.34310015 +1 -15.39857147 +1 0.4595 N( 424 UNK 53) -0.70800983 +1 -6.45629461 +1 -14.81195367 +1 -0.2807 N( 425 UNK 53) 1.22202524 +1 -5.50762991 +1 -15.96868321 +1 -0.6708 N( 426 THR* 54) -2.32805347 +1 -0.21949364 +1 -11.27517076 +1 -0.4620 C( 427 THR* 54) -3.60309353 +1 -0.06438528 +1 -10.55717824 +1 -0.1500 C( 428 THR* 54) -3.89782574 +1 1.40856830 +1 -10.20887010 +1 0.5886 O( 429 THR* 54) -5.01086681 +1 1.89277494 +1 -10.33482281 +1 -0.5625 C( 430 THR 54) -3.55135062 +1 -0.91039667 +1 -9.25142920 +1 0.2284 O( 431 THR 54) -3.36707521 +1 -2.29252277 +1 -9.61450934 +1 -0.6165 C( 432 THR 54) -4.86515626 +1 -0.81986369 +1 -8.50814194 +1 -0.5395 N( 433 CYS* 55) -2.80751030 +1 2.15538511 +1 -9.77610185 +1 -0.5061 C( 434 CYS* 55) -3.01434509 +1 3.40949171 +1 -9.03246134 +1 -0.0218 C( 435 CYS* 55) -2.43801585 +1 4.63720942 +1 -9.75912968 +1 0.5691 O( 436 CYS* 55) -2.70255479 +1 5.75103238 +1 -9.31742181 +1 -0.6067 C( 437 CYS 55) -2.33281135 +1 3.35351918 +1 -7.66707261 +1 -0.3729 S( 438 CYS 55) -3.18547905 +1 2.22754306 +1 -6.55137079 +1 -0.0520 N( 439 GLY* 56) -1.60452617 +1 4.48269687 +1 -10.84489246 +1 -0.4563 C( 440 GLY* 56) -0.97913282 +1 5.68709440 +1 -11.40759843 +1 -0.2141 C( 441 GLY* 56) -1.89345247 +1 6.53455147 +1 -12.28911991 +1 0.5991 O( 442 GLY* 56) -1.66984394 +1 7.74665643 +1 -12.38746465 +1 -0.6682 N( 443 GLY* 57) -2.87297788 +1 5.91064312 +1 -13.02817534 +1 -0.4176 C( 444 GLY* 57) -3.70463249 +1 6.71202239 +1 -13.93514299 +1 -0.2810 C( 445 GLY* 57) -4.55844426 +1 7.71384667 +1 -13.16895596 +1 0.5914 O( 446 GLY* 57) -5.03979765 +1 7.47648292 +1 -12.05786219 +1 -0.6368 N( 447 ALA* 58) -4.68529452 +1 8.93969030 +1 -13.79952146 +1 -0.4930 C( 448 ALA* 58) -5.56665845 +1 9.97844040 +1 -13.21058864 +1 -0.0183 C( 449 ALA* 58) -6.92583365 +1 9.36054436 +1 -12.84119797 +1 0.6930 O( 450 ALA* 58) -7.34974841 +1 8.35810714 +1 -13.45485444 +1 -0.7332 C( 451 ALA 58) -5.76278498 +1 11.13599360 +1 -14.17623722 +1 -0.4992 O( 452 ALA 58) -7.60544370 +1 9.82698361 +1 -11.85468504 +1 -0.7569 S( 453 SO4 59) -8.22673583 +1 0.40254443 +1 2.15194008 +1 0.0000 O( 454 SO4 59) -8.37769078 +1 -0.87665151 +1 2.91171220 +1 0.0000 O( 455 SO4 59) -7.11138734 +1 1.30876232 +1 2.53613141 +1 0.0000 O( 456 SO4 59) -9.48903784 +1 1.04059988 +1 1.71747174 +1 0.0000 O( 457 SO4 59) -7.61801683 +1 -0.22130130 +1 0.70155456 +1 -0.9182 S( 458 SO4 60) 0.18213966 +1 -11.45295518 +1 3.09901103 +1 0.0000 O( 459 SO4 60) -0.80546609 +1 -11.04127214 +1 4.14456157 +1 0.0000 O( 460 SO4 60) 0.55838001 +1 -10.32322981 +1 2.21039909 +1 0.0000 O( 461 SO4 60) -0.50206495 +1 -12.58564331 +1 2.17915687 +1 -0.8315 O( 462 SO4 60) 1.41478430 +1 -12.04882093 +1 3.70548922 +1 0.0000 S( 463 SO4 61) -14.09979700 +1 1.73568026 +1 -2.24919367 +1 0.0000 O( 464 SO4 61) -14.35619982 +1 1.52479557 +1 -0.85612687 +1 -0.8503 O( 465 SO4 61) -12.96899001 +1 2.54847724 +1 -2.69776898 +1 -0.9971 O( 466 SO4 61) -15.48402506 +1 2.25215649 +1 -2.94953696 +1 -0.7697 O( 467 SO4 61) -13.93663221 +1 0.26491074 +1 -2.98374554 +1 -0.7830 S( 468 SO4 62) 4.14288541 +1 -12.62290982 +1 13.21671336 +1 0.0000 O( 469 SO4 62) 3.81335766 +1 -13.79914463 +1 14.29685635 +1 -0.7879 O( 470 SO4 62) 5.56779618 +1 -12.69719583 +1 12.84331815 +1 0.0000 S( 471 SO4 63) -13.19407326 +1 3.82198409 +1 -7.27862877 +1 0.0000 O( 472 SO4 63) -12.33222765 +1 3.56533014 +1 -6.06075035 +1 0.0000 O( 473 SO4 63) -13.61697992 +1 5.22114809 +1 -7.39155548 +1 0.0000 S( 474 SO4 64) -4.10598219 +1 -12.53265740 +1 8.81129941 +1 0.0000 O( 475 SO4 64) -5.44931879 +1 -12.87465871 +1 9.14717218 +1 -0.8438 O( 476 SO4 64) -3.74253991 +1 -11.11344202 +1 8.80216790 +1 0.0000 O( 477 SO4 64) -3.62976095 +1 -13.22294493 +1 7.46312983 +1 -0.8221 O( 478 SO4 64) -3.04414679 +1 -13.22615709 +1 9.87292757 +1 -0.7821 S( 479 SO4 65) -3.74366390 +1 12.85668756 +1 -11.34897787 +1 0.0000 O( 480 SO4 65) -3.12902163 +1 12.98581469 +1 -10.02949012 +1 -0.9895 O( 481 SO4 65) -5.10877175 +1 12.28164676 +1 -11.29513968 +1 0.0000 O( 482 SO4 65) -2.91058330 +1 12.23648746 +1 -12.43803320 +1 -0.9150 O( 483 SO4 65) -3.95593133 +1 14.41982632 +1 -11.87616023 +1 -0.7726 S( 484 SO4 66) 0.95687645 +1 1.15547956 +1 10.81456023 +1 0.0000 O( 485 SO4 66) 0.17119070 +1 2.26586686 +1 11.23926456 +1 -0.8405 O( 486 SO4 66) 1.64414918 +1 1.20460251 +1 9.51120111 +1 0.0000 O( 487 SO4 66) 0.35605347 +1 -0.21842126 +1 11.04585796 +1 0.0000 O( 488 SO4 66) 2.24438296 +1 0.97682832 +1 11.94080281 +1 -0.8543 C( 489 C ) -7.97023938 +1 -5.41449907 +1 5.39526016 +1 -0.0609 O( 490 O ) -8.34106867 +1 -4.09829990 +1 4.93929448 +1 -0.6093 C( 491 C ) -7.81669102 +1 -5.43255913 +1 6.91581812 +1 -0.0493 O( 492 O ) -6.84945345 +1 -4.44547309 +1 7.31743332 +1 -0.6201 C( 493 C ) -4.83570855 +1 12.88944955 +1 -5.94818095 +1 -0.0279 O( 494 O ) -5.19029184 +1 11.95305883 +1 -4.91393787 +1 -0.5838 C( 495 C ) -3.31603024 +1 13.05680397 +1 -6.00339965 +1 -0.0483 O( 496 O ) -3.10939073 +1 14.23989488 +1 -6.79623036 +1 -0.6258 O( 497 HOH 67) -1.34698122 +1 -0.42106829 +1 2.89752504 +1 -0.7417 O( 498 HOH 68) -3.38045156 +1 1.22116643 +1 3.08776390 +1 -0.7072 O( 499 HOH 69) -10.00749813 +1 5.62771540 +1 -0.03649257 +1 -0.6324 O( 500 HOH 70) -1.34425343 +1 -2.98559041 +1 3.85273833 +1 -0.7236 O( 501 HOH 71) 0.75133557 +1 -6.76397245 +1 9.82227657 +1 -0.7258 O( 502 HOH 72) -5.49044831 +1 1.18243202 +1 0.61229893 +1 -0.6937 O( 503 HOH 73) 7.15727061 +1 -4.75085062 +1 -11.27244389 +1 -0.6871 O( 504 HOH 74) -11.20030297 +1 6.69255565 +1 1.93615242 +1 -0.6949 O( 505 HOH 75) 9.29092712 +1 -8.00209341 +1 -0.04342522 +1 -0.6894 O( 506 HOH 76) 0.77701277 +1 -6.05144974 +1 -6.36386039 +1 -0.7291 O( 507 HOH 77) -2.92312939 +1 10.49513952 +1 0.63876969 +1 -0.6698 O( 508 HOH 78) -1.53625816 +1 11.42024516 +1 -8.22228561 +1 -0.6977 O( 509 HOH 79) -4.04152734 +1 2.38063220 +1 5.45534433 +1 -0.7096 O( 510 HOH 80) -3.20094162 +1 -5.37102264 +1 -2.21093322 +1 -0.6826 O( 511 HOH 81) -10.80882178 +1 2.05178317 +1 -4.56223128 +1 -0.6961 O( 512 HOH 82) 6.68563279 +1 -8.39950835 +1 -0.60282929 +1 -0.7131 O( 513 HOH 83) 10.68483833 +1 3.39750586 +1 -1.96011299 +1 -0.6695 O( 514 HOH 84) 5.04118712 +1 12.18589005 +1 0.34617358 +1 -0.7231 O( 515 HOH 85) 1.43293310 +1 4.92553028 +1 6.95853446 +1 -0.7087 O( 516 HOH 86) 10.32256103 +1 -10.57529912 +1 9.57907653 +1 -0.7110 O( 517 HOH 87) -4.92276384 +1 -5.09858987 +1 13.10382791 +1 -0.6937 O( 518 HOH 88) -2.92509215 +1 -9.62943411 +1 4.69162241 +1 -0.6882 O( 519 HOH 89) -9.71577884 +1 -3.06342798 +1 2.10879734 +1 -0.6236 O( 520 HOH 90) 12.39935501 +1 -9.19325307 +1 9.72384941 +1 -0.6630 O( 521 HOH 91) 10.05482515 +1 3.90319951 +1 0.44336838 +1 -0.6966 O( 522 HOH 92) -5.71421128 +1 -8.60147580 +1 4.26258185 +1 -0.6766 O( 523 HOH 93) 2.52264275 +1 11.78600373 +1 0.73401737 +1 -0.6937 O( 524 HOH 94) -3.01494591 +1 -4.22783186 +1 -11.03227113 +1 -0.6844 O( 525 HOH 95) 3.65614150 +1 -7.65110238 +1 -10.79268036 +1 -0.6765 O( 526 HOH 96) 8.43570688 +1 -5.85788817 +1 -6.80865016 +1 -0.6727 O( 527 HOH 97) -4.59519744 +1 3.60209832 +1 -12.93743257 +1 -0.6914 O( 528 HOH 98) -8.62655519 +1 6.16119230 +1 -13.13502285 +1 -0.6941 O( 529 HOH 99) -1.82410305 +1 -5.93856257 +1 -5.96599592 +1 -0.6925 O( 530 HOH 100) 7.79420470 +1 11.29889564 +1 -1.43321352 +1 -0.6662 O( 531 HOH 101) -6.59391988 +1 2.85737891 +1 4.86966441 +1 -0.7294 O( 532 HOH 102) 7.53858160 +1 1.23185329 +1 6.18728949 +1 -0.7526 O( 533 HOH 103) -3.55452441 +1 -4.41510970 +1 -4.56953268 +1 -0.6957 O( 534 HOH 104) -9.69500257 +1 3.27168493 +1 0.59159606 +1 -0.7107 O( 535 HOH 105) -12.76591012 +1 5.91032102 +1 0.29504889 +1 -0.6196 O( 536 O ) -9.64010231 +1 -1.05995308 +1 5.22778266 +1 -0.6080 O( 537 HOH 106) -1.02630397 +1 -6.91513519 +1 -1.39900858 +1 -0.7102 O( 538 HOH 107) 3.68144935 +1 -4.59046568 +1 11.14735448 +1 -0.6485 O( 539 HOH 108) -0.78907274 +1 -6.79741865 +1 -3.90775799 +1 -0.7079 O( 540 HOH 109) 3.14541437 +1 2.87813186 +1 7.84733726 +1 -0.6955 O( 541 HOH 110) 5.61545178 +1 -6.85818258 +1 -12.32764208 +1 -0.6782 O( 542 HOH 111) 7.83236876 +1 5.83718507 +1 0.95857220 +1 -0.6860 O( 543 HOH 112) 10.15143671 +1 2.71886663 +1 3.88476978 +1 -0.7412 O( 544 HOH 113) 12.81121973 +1 1.60821997 +1 0.84105827 +1 -0.6797 O( 545 O ) -1.66268303 +1 10.11501237 +1 -12.74386488 +1 -0.3861 O( 546 HOH 114) -3.62143351 +1 -4.61224719 +1 -8.37279836 +1 -0.6900 O( 547 HOH 115) -7.03548354 +1 2.18454684 +1 8.54641897 +1 -0.7080 O( 548 HOH 116) -6.54878652 +1 -3.88930500 +1 10.03541297 +1 -0.6989 O( 549 HOH 117) 7.07124462 +1 11.75975000 +1 -6.59007252 +1 -0.6709 O( 550 HOH 118) 5.43096611 +1 -10.72997043 +1 -0.06285044 +1 -0.6980 O( 551 HOH 119) -6.43429670 +1 5.10769084 +1 -11.80568373 +1 -0.7298 O( 552 HOH 120) -4.05952515 +1 0.66408622 +1 -15.52185996 +1 -0.6968 O( 553 HOH 121) -0.90628228 +1 5.38544470 +1 7.81665755 +1 -0.6929 O( 554 HOH 122) -3.25535648 +1 -1.08305596 +1 -17.24505023 +1 -0.6733 O( 555 HOH 123) 1.31241664 +1 -12.71087749 +1 20.37318553 +1 -0.6786 O( 556 HOH 124) -11.79379191 +1 1.13831171 +1 2.56587193 +1 -0.6787 O( 557 HOH 125) -9.81487785 +1 10.88469076 +1 -5.84829180 +1 -0.6745 O( 558 HOH 126) -7.34151635 +1 10.93175414 +1 -8.56236051 +1 -0.6828 O( 559 HOH 127) 6.16269238 +1 -12.88844658 +1 10.31786296 +1 -0.6676 O( 560 HOH 128) 13.97490461 +1 0.23682174 +1 3.27723365 +1 -0.7072 O( 561 HOH 129) 3.48531617 +1 -14.18511191 +1 20.61653106 +1 -0.6758 O( 562 HOH 130) -9.67023673 +1 8.39401437 +1 -5.92554339 +1 -0.6964 O( 563 HOH 131) -11.63574722 +1 4.03347267 +1 -0.93154088 +1 -0.7089 O( 564 HOH 132) -1.31247561 +1 -1.40332040 +1 12.33716891 +1 -0.7070 O( 565 O ) 1.62159972 +1 -1.27574300 +1 12.93411507 +1 -0.5474 O( 566 HOH 133) -6.90167159 +1 -8.41478130 +1 6.61238029 +1 -0.7047 O( 567 HOH 134) -2.85097726 +1 -5.11512678 +1 11.60996473 +1 -0.7245 O( 568 HOH 135) -10.63058346 +1 -3.21711088 +1 4.48263193 +1 -0.5811 O( 569 HOH 136) -14.58311216 +1 4.36727156 +1 -2.34646773 +1 -0.6143 O( 570 O ) -14.59436893 +1 6.65098330 +1 -1.26889635 +1 -0.5198 O( 571 HOH 137) 1.76798015 +1 -13.26229150 +1 5.87181485 +1 -0.6972 O( 572 HOH 138) 7.66372020 +1 -4.60084776 +1 9.68994559 +1 -0.7348 O( 573 HOH 139) 6.32163278 +1 -1.63324476 +1 10.99595197 +1 -0.7026 O( 574 HOH 140) 5.04604008 +1 1.15288399 +1 7.22907812 +1 -0.7087 O( 575 HOH 141) 4.38338703 +1 -0.23019930 +1 11.25678741 +1 -0.6912 O( 576 HOH 142) 3.04281615 +1 -12.76230905 +1 7.99893411 +1 -0.6703 O( 577 HOH 143) 5.01135004 +1 3.78106269 +1 6.47960475 +1 -0.6863 O( 578 HOH 144) 11.84551248 +1 -1.01235145 +1 2.32550264 +1 -0.7149 O( 579 HOH 145) 8.40576499 +1 -1.82667435 +1 9.66835743 +1 -0.6793 O( 580 HOH 146) 7.75907807 +1 3.90255436 +1 3.11933500 +1 -0.6979 O( 581 HOH 147) -0.64592578 +1 10.40114964 +1 -0.64824481 +1 -0.7411 O( 582 HOH 148) 5.34353068 +1 13.92890520 +1 -1.86519431 +1 -0.6860 O( 583 HOH 149) 4.80192036 +1 15.35144408 +1 -3.90967261 +1 -0.7004 O( 584 HOH 150) 0.87918056 +1 7.07946929 +1 5.87229382 +1 -0.6969 O( 585 HOH 151) -2.38846655 +1 2.74817839 +1 7.68148467 +1 -0.6919 O( 586 HOH 152) -5.35831390 +1 -1.34085361 +1 12.51355472 +1 -0.6294 O( 587 HOH 153) -0.50835958 +1 13.58863823 +1 -7.11968002 +1 -0.6952 O( 588 HOH 154) -10.55957857 +1 3.24498286 +1 4.12480979 +1 -0.6909 O( 589 O ) 4.04005618 +1 -14.17802169 +1 9.99007930 +1 -0.5015 O( 590 HOH 155) -11.06370004 +1 6.66523317 +1 -10.11870173 +1 -0.7171 O( 591 HOH 156) -13.21012213 +1 7.88748742 +1 -6.82826113 +1 -0.7165 O( 592 HOH 157) -9.65060226 +1 9.70361331 +1 -8.15226388 +1 -0.7459 O( 593 HOH 158) -14.83997157 +1 7.31138537 +1 -8.81235705 +1 -0.6698 O( 594 HOH 159) -13.20647963 +1 7.82839742 +1 -10.95981645 +1 -0.6583 O( 595 HOH 160) -11.94120366 +1 8.76938686 +1 -9.06948462 +1 -0.7203 O( 596 HOH 161) -7.35908736 +1 11.11712881 +1 -6.07084322 +1 -0.7347 O( 597 HOH 162) -4.78740255 +1 14.52833963 +1 -8.59124920 +1 -0.6962 O( 598 UNK 53) 0.98161524 +1 -7.12608449 +1 -13.36825618 +1 -0.4112 O( 599 HOH 163) 6.48185528 +1 -12.00761310 +1 2.40355315 +1 -0.6685 O( 600 HOH 164) 8.58156700 +1 -12.48766091 +1 10.76538604 +1 -0.6747 O( 601 HOH 165) 1.13493977 +1 9.59964947 +1 1.21160554 +1 -0.7070 O( 602 UNK 53) 0.07517071 +1 -7.49205942 +1 -14.41371057 +1 -0.0048 O( 603 HOH 166) 1.50654466 +1 -2.84908155 +1 -16.93957231 +1 -0.6610 O( 604 HOH 167) 0.10409896 +1 7.99674397 +1 3.24619130 +1 -0.6964 O( 605 HOH 168) -11.88274751 +1 -1.32134815 +1 1.94692129 +1 -0.6672 O( 606 HOH 169) -5.57757295 +1 2.82687180 +1 -15.36111617 +1 -0.6937 O( 607 HOH 170) -7.43289688 +1 -1.75408052 +1 10.98956892 +1 -0.6836 O( 608 HOH 171) -0.21789808 +1 7.94985233 +1 -0.12919251 +1 -0.7260 O( 609 HOH 172) -1.87814665 +1 7.44731317 +1 -1.82581914 +1 -0.6940 O( 610 HOH 173) 10.49362887 +1 -8.55332965 +1 11.47269588 +1 -0.6720 O( 611 HOH 174) 6.03270245 +1 -5.43259161 +1 13.19525965 +1 -0.6938 O( 612 HOH 175) -5.04516774 +1 -3.36451423 +1 -6.73421846 +1 -0.6892 O( 613 HOH 176) 1.49566432 +1 -14.07167259 +1 -1.77586978 +1 -0.6534 O( 614 HOH 177) 3.05536024 +1 -12.52926815 +1 -0.34077886 +1 -0.6908 O( 615 HOH 178) -0.82021348 +1 -13.85483494 +1 6.11830675 +1 -0.7002 O( 616 HOH 179) 3.65379999 +1 -12.08234773 +1 2.14382038 +1 -0.7175 O( 617 HOH 180) -1.95669768 +1 -11.78446164 +1 6.24877835 +1 -0.6316 O( 618 HOH 181) -1.94121936 +1 8.47090397 +1 1.87164211 +1 -0.7050 O( 619 HOH 182) 0.35308694 +1 -12.42383816 +1 -0.24965530 +1 -0.6843 O( 620 HOH 183) 5.37695438 +1 -3.66126511 +1 9.60020116 +1 -0.6706 O( 621 HOH 184) 7.37768853 +1 -3.64710056 +1 12.13131609 +1 -0.6780 O( 622 HOH 185) 8.50447573 +1 -8.40348542 +1 18.69113934 +1 -0.6389 O( 623 HOH 186) -5.25323269 +1 5.38464048 +1 -16.07732034 +1 -0.7143 O( 624 HOH 187) -7.32582676 +1 8.75047300 +1 -16.36842799 +1 -0.6670 O( 625 HOH 188) -4.72626742 +1 8.23829093 +1 -16.48324175 +1 -0.7040 O( 626 HOH 189) -4.81597423 +1 -1.78480125 +1 -15.28618357 +1 -0.6698 O( 627 HOH 190) -8.41234670 +1 13.33997341 +1 -5.64737073 +1 -0.6364 O( 628 HOH 191) 11.90229358 +1 3.81291797 +1 2.35072890 +1 -0.6786 O( 629 HOH 192) 7.54413830 +1 3.84250418 +1 5.85291730 +1 -0.7203 O( 630 HOH 193) -7.18515987 +1 13.44623340 +1 -8.19651451 +1 -0.7187 O( 631 HOH 194) -14.00913835 +1 1.91310851 +1 -4.81635257 +1 -0.7554 O( 632 HOH 195) -15.33093464 +1 5.01054376 +1 -4.60742703 +1 -0.7085 O( 633 HOH 196) -2.79248017 +1 -3.10909813 +1 13.27077584 +1 -0.6685 O( 634 HOH 197) 14.65379816 +1 -0.00009736 +1 0.94046846 +1 -0.6898 O( 635 HOH 198) 11.70782177 +1 0.51696243 +1 4.40362311 +1 -0.7304 O( 636 HOH 199) -10.70367136 +1 1.85009498 +1 6.20614442 +1 -0.6809 O( 637 HOH 200) 9.61862360 +1 2.73852911 +1 6.51207722 +1 -0.7290 O( 638 HOH 201) 8.94630380 +1 0.23315389 +1 8.34993208 +1 -0.7397 O( 639 HOH 202) 11.14768820 +1 0.94322452 +1 7.01967918 +1 -0.6885 O( 640 HOH 203) 6.45431716 +1 -0.35360241 +1 8.67122623 +1 -0.7227 O( 641 HOH 204) 5.77746140 +1 -12.78559602 +1 20.86563181 +1 -0.6817 O( 642 HOH 205) -8.44789705 +1 0.34564582 +1 9.80991895 +1 -0.6827 O( 643 HOH 206) -6.65731564 +1 -3.42539999 +1 12.81831355 +1 -0.6820 O( 644 HOH 207) -11.91656688 +1 0.04496563 +1 4.95336143 +1 -0.6648 O( 645 HOH 208) -3.20814063 +1 -6.45803959 +1 0.08547979 +1 -0.6925 O( 646 HOH 209) -16.04768872 +1 9.34303411 +1 1.38618110 +1 -0.6430 O( 647 HOH 210) 3.91313058 +1 -4.60384061 +1 14.85187388 +1 -0.6835 O( 648 HOH 211) 3.69623988 +1 -12.18060328 +1 16.34318174 +1 -0.6897 O( 649 HOH 212) 2.47707403 +1 -11.24054203 +1 18.57451966 +1 -0.7175 O( 650 HOH 213) 4.48586507 +1 -12.96789967 +1 18.66795702 +1 -0.7191 O( 651 HOH 214) 3.66511089 +1 -2.69291736 +1 12.93662628 +1 -0.5921 O( 652 HOH 215) 0.49203721 +1 12.75014478 +1 -9.20504333 +1 -0.6347 O( 653 HOH 216) -8.96548242 +1 1.14598197 +1 4.13901857 +1 -0.7645 O( 654 HOH 217) -11.58621838 +1 4.15792084 +1 2.17241644 +1 -0.6859 O( 655 HOH 218) -13.06430057 +1 2.70457688 +1 0.96356762 +1 -0.6973 O( 656 HOH 219) -8.27425341 +1 1.86312400 +1 6.45322169 +1 -0.6948 O( 657 HOH 220) 15.49932504 +1 -1.88434356 +1 3.95295643 +1 -0.7204 O( 658 HOH 221) 13.96093079 +1 -2.47130503 +1 1.70097656 +1 -0.6857 O( 659 O ) -7.59718690 +1 12.09801027 +1 -10.78963932 +1 -0.5273 O( 660 HOH 222) 7.40401671 +1 12.25418104 +1 0.80013712 +1 -0.6572 O( 661 HOH 223) 11.52778926 +1 -1.06215083 +1 8.46736201 +1 -0.6904 O( 662 HOH 224) -7.46444970 +1 6.48713126 +1 -15.34079126 +1 -0.7118 O( 663 HOH 225) -14.34733783 +1 7.65281865 +1 0.91198215 +1 -0.6731 H( 664 ARG* 1) -8.80477231 +1 8.67284720 +1 -9.73702932 +1 0.2665 H( 665 ARG* 1) -8.36261076 +1 8.23102603 +1 -11.29657460 +1 0.3032 H( 666 ARG* 1) -7.79501126 +1 5.96434808 +1 -10.64428660 +1 0.2309 H( 667 ARG 1) -5.72604504 +1 6.47220982 +1 -10.02272309 +1 0.1826 H( 668 ARG 1) -6.17578156 +1 8.15369376 +1 -10.05698650 +1 0.1797 H( 669 ARG 1) -6.06292043 +1 6.23452444 +1 -7.63949246 +1 0.1468 H( 670 ARG 1) -6.89620888 +1 7.79036017 +1 -7.49291776 +1 0.1480 H( 671 ARG 1) -4.16652379 +1 7.23633880 +1 -6.99272889 +1 0.1393 H( 672 ARG 1) -4.94012797 +1 8.83921175 +1 -7.01558796 +1 0.1384 H( 673 ARG 1) -3.44336342 +1 7.47535638 +1 -9.24216023 +1 0.3048 H( 674 ARG 1) -4.94475142 +1 11.27428440 +1 -9.62757444 +1 0.2820 H( 675 ARG 1) -5.58610651 +1 10.24500088 +1 -8.46433948 +1 0.2761 H( 676 ARG 1) -2.64122803 +1 8.83599990 +1 -10.83024685 +1 0.2591 H( 677 PRO* 2) -10.28191648 +1 4.19274083 +1 -7.61831382 +1 0.1900 H( 678 PRO 2) -7.93979554 +1 2.48775261 +1 -6.58262651 +1 0.1579 H( 679 PRO 2) -9.51525288 +1 1.96686326 +1 -7.21052972 +1 0.1660 H( 680 PRO 2) -7.29311913 +1 1.75551280 +1 -8.82048816 +1 0.1647 H( 681 PRO 2) -8.83201724 +1 2.29943156 +1 -9.52537910 +1 0.1630 H( 682 PRO 2) -6.43988445 +1 4.04277675 +1 -8.62455193 +1 0.1649 H( 683 PRO 2) -7.38606672 +1 4.15858679 +1 -10.14512642 +1 0.1674 H( 684 ASP* 3) -11.02162957 +1 4.60805837 +1 -5.52023739 +1 0.3443 H( 685 ASP* 3) -9.63873754 +1 6.65097137 +1 -3.99603060 +1 0.1921 H( 686 ASP 3) -11.32383030 +1 5.79483806 +1 -2.13407649 +1 0.2177 H( 687 ASP 3) -11.87062901 +1 4.57335536 +1 -3.26849617 +1 0.2202 H( 688 HOH 136) -13.86410741 +1 4.66161922 +1 -2.99907747 +1 0.3717 H( 689 PHE* 4) -9.51459372 +1 2.89603866 +1 -3.66025848 +1 0.3486 H( 690 PHE* 4) -8.28492928 +1 3.18587738 +1 -0.99532811 +1 0.1890 H( 691 PHE 4) -7.74363884 +1 0.85312162 +1 -1.18024439 +1 0.1596 H( 692 PHE 4) -9.33222795 +1 1.07372932 +1 -1.92208306 +1 0.1904 H( 693 PHE 4) -5.65762057 +1 0.72532262 +1 -2.79319398 +1 0.1327 H( 694 PHE 4) -9.75078701 +1 0.28470814 +1 -4.12316791 +1 0.1829 H( 695 PHE 4) -4.89004099 +1 -0.59287579 +1 -4.74355392 +1 0.1386 H( 696 PHE 4) -8.96609081 +1 -1.06152674 +1 -6.04708872 +1 0.1547 H( 697 PHE 4) -6.52957077 +1 -1.52602601 +1 -6.35361630 +1 0.1598 H( 698 CYS* 5) -6.90140869 +1 3.81982788 +1 -4.24736739 +1 0.3238 H( 699 CYS* 5) -4.09004816 +1 3.33880789 +1 -3.51334058 +1 0.1895 H( 700 CYS 5) -3.77175371 +1 5.00384065 +1 -5.48982461 +1 0.1883 H( 701 CYS 5) -5.53291876 +1 5.27176920 +1 -5.54916422 +1 0.2217 H( 702 LEU* 6) -6.45703880 +1 5.87847478 +1 -2.54396610 +1 0.3237 H( 703 LEU* 6) -4.28659421 +1 7.91399011 +1 -2.12831143 +1 0.1933 H( 704 LEU 6) -6.22697579 +1 9.29663533 +1 -1.37986434 +1 0.1774 H( 705 LEU 6) -7.30225464 +1 7.88952781 +1 -1.30083601 +1 0.1523 H( 706 LEU 6) -7.23663599 +1 7.54761554 +1 -3.74631371 +1 0.1264 H( 707 LEU 6) -7.81613509 +1 10.49668962 +1 -3.02122418 +1 0.1575 H( 708 LEU 6) -8.50269689 +1 9.56755034 +1 -4.37292518 +1 0.1629 H( 709 LEU 6) -8.90075231 +1 9.13783803 +1 -2.70157462 +1 0.1596 H( 710 LEU 6) -4.93721774 +1 8.32852677 +1 -4.27477845 +1 0.1534 H( 711 LEU 6) -6.10456285 +1 9.26285849 +1 -5.22069042 +1 0.1490 H( 712 LEU 6) -5.33159904 +1 9.98730735 +1 -3.79328232 +1 0.1722 H( 713 GLU* 7) -5.36474172 +1 5.07488985 +1 -0.39046124 +1 0.3012 H( 714 GLU* 7) -5.60888546 +1 6.39818953 +1 2.24487087 +1 0.1912 H( 715 GLU 7) -5.24521473 +1 3.41578079 +1 1.36639309 +1 0.1522 H( 716 GLU 7) -5.54497429 +1 3.94566341 +1 3.03356399 +1 0.1742 H( 717 GLU 7) -7.46165552 +1 4.52732752 +1 0.64807357 +1 0.1981 H( 718 GLU 7) -7.63373774 +1 3.16531708 +1 1.74516196 +1 0.2182 H( 719 GLU 7) -9.43557980 +1 5.54110258 +1 1.14927329 +1 0.4202 H( 720 PRO* 8) -1.19743077 +1 6.33435985 +1 3.07313604 +1 0.1923 H( 721 PRO 8) -1.18636754 +1 5.82803532 +1 5.88051000 +1 0.1998 H( 722 PRO 8) -1.65277771 +1 7.39889821 +1 5.19051140 +1 0.1608 H( 723 PRO 8) -3.50070344 +1 5.08806326 +1 6.05571439 +1 0.1460 H( 724 PRO 8) -3.65103751 +1 6.79976384 +1 6.46838562 +1 0.1633 H( 725 PRO 8) -4.43524310 +1 7.40171728 +1 4.22603521 +1 0.1549 H( 726 PRO 8) -5.14564874 +1 5.75296340 +1 4.38110711 +1 0.1481 H( 727 PRO* 9) -0.25114637 +1 1.93141629 +1 2.94126940 +1 0.1761 H( 728 PRO 9) 2.38897695 +1 1.86571458 +1 3.92354782 +1 0.1641 H( 729 PRO 9) 1.98687659 +1 2.48852042 +1 2.31610565 +1 0.1791 H( 730 PRO 9) 3.09297050 +1 4.42449092 +1 3.26656689 +1 0.1636 H( 731 PRO 9) 2.46145569 +1 4.11114742 +1 4.89334541 +1 0.1634 H( 732 PRO 9) 1.00165929 +1 5.35101427 +1 2.47866431 +1 0.1568 H( 733 PRO 9) 0.83867526 +1 5.77463680 +1 4.21973080 +1 0.1754 H( 734 TYR* 10) -0.40655505 +1 0.13542208 +1 4.31888358 +1 0.3226 H( 735 TYR* 10) -0.59300221 +1 0.81854756 +1 7.29014280 +1 0.1877 H( 736 TYR 10) -2.30569233 +1 -1.01873331 +1 5.45444226 +1 0.1614 H( 737 TYR 10) -2.78369729 +1 0.56044948 +1 6.11926696 +1 0.1960 H( 738 TYR 10) -2.81199560 +1 0.84704535 +1 8.69405394 +1 0.1796 H( 739 TYR 10) -2.58105329 +1 -3.02109399 +1 6.75714289 +1 0.1523 H( 740 TYR 10) -3.70806861 +1 -0.24167962 +1 10.74588061 +1 0.1820 H( 741 TYR 10) -3.48472199 +1 -4.10154124 +1 8.77843878 +1 0.1759 H( 742 TYR 10) -4.58099127 +1 -2.21808053 +1 11.73272227 +1 0.3914 H( 743 ALA* 11) 1.32383917 +1 -0.02436222 +1 8.14454474 +1 0.3471 H( 744 ALA* 11) 2.52788912 +1 -2.51944216 +1 7.09183439 +1 0.1732 H( 745 ALA 11) 3.96586852 +1 -2.25720983 +1 9.16823460 +1 0.2013 H( 746 ALA 11) 2.90945329 +1 -0.97198196 +1 9.78860641 +1 0.1797 H( 747 ALA 11) 3.83636038 +1 -0.71540551 +1 8.30249555 +1 0.2034 H( 748 GLY* 12) 0.19933189 +1 -1.69087494 +1 9.84895682 +1 0.3332 H( 749 GLY* 12) -0.67483450 +1 -4.55327079 +1 9.89412867 +1 0.1887 H( 750 GLY* 12) -1.33430055 +1 -3.16393453 +1 10.82581455 +1 0.2212 H( 751 ALA* 13) -1.10762988 +1 -5.34399730 +1 12.26345781 +1 0.3357 H( 752 ALA* 13) 0.91819315 +1 -4.40235872 +1 14.25382190 +1 0.1697 H( 753 ALA 13) -0.42085902 +1 -5.94250821 +1 15.76160470 +1 0.1984 H( 754 ALA 13) -1.31982570 +1 -6.59387084 +1 14.37678190 +1 0.1875 H( 755 ALA 13) -1.51823828 +1 -4.89645917 +1 14.84071964 +1 0.1773 H( 756 CYS* 14) 0.99156004 +1 -7.08703300 +1 11.82160055 +1 0.3246 H( 757 CYS* 14) 2.29685688 +1 -8.88572591 +1 13.84134530 +1 0.1978 H( 758 CYS 14) 2.67479501 +1 -10.31342337 +1 11.65511852 +1 0.2061 H( 759 CYS 14) 1.81000800 +1 -9.07424945 +1 10.74817734 +1 0.1960 H( 760 ARG* 15) 4.39200112 +1 -9.93198616 +1 13.23133674 +1 0.3499 H( 761 ARG* 15) 6.28474951 +1 -7.56010743 +1 13.20527455 +1 0.1919 H( 762 ARG 15) 7.59302132 +1 -9.10752880 +1 14.67582202 +1 0.1652 H( 763 ARG 15) 6.51373163 +1 -10.46903814 +1 14.34284511 +1 0.1698 H( 764 ARG 15) 5.51790723 +1 -7.79921783 +1 15.57364195 +1 0.1536 H( 765 ARG 15) 4.56443154 +1 -9.27731835 +1 15.37300446 +1 0.1515 H( 766 ARG 15) 7.08910129 +1 -8.94463040 +1 17.14232527 +1 0.1626 H( 767 ARG 15) 6.25987688 +1 -10.52107403 +1 16.86182337 +1 0.1428 H( 768 ARG 15) 4.21375430 +1 -8.81539454 +1 17.73905109 +1 0.2767 H( 769 ARG 15) 7.37680205 +1 -10.04591886 +1 19.03443901 +1 0.2804 H( 770 ARG 15) 6.67698006 +1 -10.74741594 +1 20.41726010 +1 0.2746 H( 771 ARG 15) 4.49640411 +1 -9.79765788 +1 21.09924560 +1 0.2588 H( 772 ALA* 16) 5.49487656 +1 -9.42378294 +1 10.59847418 +1 0.3358 H( 773 ALA* 16) 8.27510635 +1 -10.37600421 +1 10.00213029 +1 0.1905 H( 774 ALA 16) 7.32500572 +1 -10.82249412 +1 7.76265931 +1 0.1720 H( 775 ALA 16) 6.14210122 +1 -11.38058895 +1 8.95980522 +1 0.2048 H( 776 ALA 16) 5.85546250 +1 -9.86508624 +1 8.10213493 +1 0.1736 H( 777 ARG* 17) 9.55624199 +1 -9.35337580 +1 8.22943846 +1 0.3248 H( 778 ARG* 17) 8.81090858 +1 -6.42875731 +1 7.73044590 +1 0.1806 H( 779 ARG 17) 11.54975804 +1 -7.83717208 +1 8.08821971 +1 0.1801 H( 780 ARG 17) 10.83472590 +1 -6.57421337 +1 9.09692593 +1 0.1503 H( 781 ARG 17) 12.38123083 +1 -6.41156545 +1 6.55941939 +1 0.1602 H( 782 ARG 17) 10.93208899 +1 -5.43357093 +1 6.42987834 +1 0.1501 H( 783 ARG 17) 12.39611336 +1 -5.02240068 +1 9.05380239 +1 0.1417 H( 784 ARG 17) 11.66801028 +1 -3.81674757 +1 7.96311882 +1 0.1531 H( 785 ARG 17) 14.20890248 +1 -5.33580904 +1 7.41381982 +1 0.2686 H( 786 ARG 17) 13.95119654 +1 -1.47987558 +1 6.08556725 +1 0.2719 H( 787 ARG 17) 12.63546481 +1 -1.98734731 +1 7.03454345 +1 0.2838 H( 788 ARG 17) 15.94088638 +1 -4.29121711 +1 6.39060765 +1 0.2549 H( 789 ILE* 18) 7.53829474 +1 -6.90378325 +1 5.88645930 +1 0.3221 H( 790 ILE* 18) 8.94608793 +1 -8.42292125 +1 3.67486432 +1 0.1848 H( 791 ILE 18) 5.93907659 +1 -7.82167586 +1 4.25101339 +1 0.1569 H( 792 ILE 18) 7.37334221 +1 -10.56902429 +1 4.29704879 +1 0.1125 H( 793 ILE 18) 7.21372411 +1 -9.56046811 +1 5.74038190 +1 0.1507 H( 794 ILE 18) 7.32521524 +1 -9.41011977 +1 1.96496996 +1 0.1586 H( 795 ILE 18) 5.58780867 +1 -9.46372904 +1 2.30325944 +1 0.1673 H( 796 ILE 18) 6.34653497 +1 -7.94992994 +1 1.80387850 +1 0.1660 H( 797 ILE 18) 5.33570746 +1 -11.18882446 +1 5.64103774 +1 0.1591 H( 798 ILE 18) 4.80920771 +1 -10.54707465 +1 4.07114610 +1 0.1509 H( 799 ILE 18) 4.72093589 +1 -9.53111569 +1 5.51184470 +1 0.1683 H( 800 ILE* 19) 9.50755423 +1 -7.09270802 +1 1.83352104 +1 0.3105 H( 801 ILE* 19) 8.75762545 +1 -4.20573927 +1 2.16454075 +1 0.2079 H( 802 ILE 19) 10.44051630 +1 -5.63109120 +1 -0.04310545 +1 0.1244 H( 803 ILE 19) 12.40796249 +1 -4.65320881 +1 1.21612342 +1 0.1602 H( 804 ILE 19) 11.60346560 +1 -6.00541372 +1 2.02450693 +1 0.1295 H( 805 ILE 19) 11.21611608 +1 -3.27662173 +1 -0.48744258 +1 0.1705 H( 806 ILE 19) 9.46853308 +1 -3.40368009 +1 -0.71016392 +1 0.1596 H( 807 ILE 19) 10.13714128 +1 -2.65017019 +1 0.75292169 +1 0.1791 H( 808 ILE 19) 12.23727798 +1 -4.07527200 +1 3.57038586 +1 0.1549 H( 809 ILE 19) 10.52510061 +1 -4.48743776 +1 3.65442123 +1 0.1412 H( 810 ILE 19) 11.04746674 +1 -3.05792646 +1 2.74357395 +1 0.1671 H( 811 ARG* 20) 7.01874940 +1 -3.31694453 +1 1.19559556 +1 0.3389 H( 812 ARG* 20) 5.85820218 +1 -4.68934894 +1 -1.26531935 +1 0.1893 H( 813 ARG 20) 4.36758615 +1 -3.53051966 +1 1.22124537 +1 0.1622 H( 814 ARG 20) 3.57309086 +1 -3.95404562 +1 -0.29905072 +1 0.1643 H( 815 ARG 20) 5.24461739 +1 -5.97650952 +1 1.34646702 +1 0.1568 H( 816 ARG 20) 3.49124119 +1 -5.74594380 +1 1.53626558 +1 0.1622 H( 817 ARG 20) 4.91919620 +1 -6.50522658 +1 -1.12382095 +1 0.1474 H( 818 ARG 20) 3.15769362 +1 -6.23579002 +1 -0.95568848 +1 0.1623 H( 819 ARG 20) 4.85189111 +1 -8.52917989 +1 0.00881518 +1 0.3273 H( 820 ARG 20) 1.57013477 +1 -6.87225284 +1 0.42966795 +1 0.3257 H( 821 ARG 20) 0.87101998 +1 -8.29824786 +1 1.17814544 +1 0.3176 H( 822 ARG 20) 3.75804325 +1 -10.40077695 +1 0.91998981 +1 0.3183 H( 823 TYR* 21) 4.24161374 +1 -3.03666611 +1 -2.33132078 +1 0.3247 H( 824 TYR* 21) 5.60375631 +1 -0.29975556 +1 -2.25421062 +1 0.2205 H( 825 TYR 21) 4.56444103 +1 -0.17653123 +1 -4.64521750 +1 0.1657 H( 826 TYR 21) 4.19199337 +1 -1.90080599 +1 -4.54186666 +1 0.1612 H( 827 TYR 21) 6.11192081 +1 -3.56142855 +1 -4.06505340 +1 0.1629 H( 828 TYR 21) 6.82223409 +1 0.58495232 +1 -5.05635040 +1 0.1465 H( 829 TYR 21) 8.48842154 +1 -4.09583454 +1 -4.61807336 +1 0.1738 H( 830 TYR 21) 9.17814078 +1 0.06020829 +1 -5.61394840 +1 0.1781 H( 831 TYR 21) 10.82594347 +1 -1.64279866 +1 -5.62130725 +1 0.3321 H( 832 PHE* 22) 4.22537330 +1 1.54388576 +1 -2.16850866 +1 0.3377 H( 833 PHE* 22) 1.24319871 +1 0.97771571 +1 -2.30765188 +1 0.2019 H( 834 PHE 22) 1.98097597 +1 1.24565321 +1 0.12867359 +1 0.1890 H( 835 PHE 22) 0.73391396 +1 2.34351664 +1 -0.45405400 +1 0.1693 H( 836 PHE 22) 4.46738152 +1 2.15122370 +1 0.17181622 +1 0.1573 H( 837 PHE 22) 1.01332338 +1 4.70675121 +1 -0.29151498 +1 0.1551 H( 838 PHE 22) 5.79821136 +1 4.09695212 +1 0.93448425 +1 0.1461 H( 839 PHE 22) 2.34700678 +1 6.63990118 +1 0.48579618 +1 0.1524 H( 840 PHE 22) 4.74931106 +1 6.35604404 +1 1.07682087 +1 0.1565 H( 841 TYR* 23) 0.05734904 +1 2.86789081 +1 -3.13497422 +1 0.3469 H( 842 TYR* 23) 1.81780817 +1 4.64329301 +1 -4.84511371 +1 0.1861 H( 843 TYR 23) -0.36288286 +1 3.63805684 +1 -5.69702822 +1 0.1758 H( 844 TYR 23) -1.27355741 +1 4.47545614 +1 -4.42428639 +1 0.1711 H( 845 TYR 23) 1.20512514 +1 5.16407023 +1 -7.20931901 +1 0.1435 H( 846 TYR 23) -2.05542339 +1 6.67319568 +1 -4.81468067 +1 0.1534 H( 847 TYR 23) 1.11803304 +1 7.21876193 +1 -8.62945315 +1 0.1702 H( 848 TYR 23) -2.17860555 +1 8.69498541 +1 -6.27209955 +1 0.1669 H( 849 TYR 23) -1.30405715 +1 9.83036458 +1 -8.16399704 +1 0.3889 H( 850 ASN* 24) 2.57506208 +1 6.51695117 +1 -4.08680288 +1 0.3307 H( 851 ASN* 24) 1.37232900 +1 7.77905146 +1 -1.59340489 +1 0.1845 H( 852 ASN 24) 3.99160523 +1 8.25282471 +1 -3.23417463 +1 0.2107 H( 853 ASN 24) 3.88088399 +1 7.32965151 +1 -1.72200719 +1 0.2156 H( 854 ASN 24) 5.34221389 +1 8.87200578 +1 -0.57865541 +1 0.3056 H( 855 ASN 24) 4.85601358 +1 10.52077962 +1 -0.24073876 +1 0.3185 H( 856 ALA* 25) -0.31798937 +1 9.21207346 +1 -2.16727779 +1 0.3234 H( 857 ALA* 25) -0.61313793 +1 9.83282605 +1 -5.08698858 +1 0.1867 H( 858 ALA 25) -2.38919255 +1 10.56082257 +1 -2.62195709 +1 0.1659 H( 859 ALA 25) -2.58370257 +1 9.10634365 +1 -3.60080327 +1 0.1910 H( 860 ALA 25) -2.84135366 +1 10.71630797 +1 -4.33296109 +1 0.1879 H( 861 LYS* 26) 0.42610065 +1 11.58372439 +1 -2.02433801 +1 0.3262 H( 862 LYS* 26) 0.27421268 +1 14.23931198 +1 -3.30580947 +1 0.1789 H( 863 LYS 26) 2.13894522 +1 13.04936527 +1 -1.08214500 +1 0.1648 H( 864 LYS 26) 0.65741458 +1 13.96118402 +1 -0.82396646 +1 0.1672 H( 865 LYS 26) 3.08996952 +1 15.11630218 +1 -2.38131403 +1 0.1390 H( 866 LYS 26) 1.62315476 +1 15.98997405 +1 -1.91520230 +1 0.1446 H( 867 LYS 26) 3.75187259 +1 14.81020270 +1 -0.00907606 +1 0.1347 H( 868 LYS 26) 2.25951423 +1 15.56520835 +1 0.55094353 +1 0.1469 H( 869 LYS 26) 3.89015629 +1 17.31636913 +1 0.67493975 +1 0.1420 H( 870 LYS 26) 2.96994642 +1 17.70587584 +1 -0.79450056 +1 0.1436 H( 871 LYS 26) 5.64002068 +1 16.43178138 +1 -0.69165638 +1 0.2026 H( 872 LYS 26) 4.78158397 +1 16.58514608 +1 -2.06013661 +1 0.2067 H( 873 ALA* 27) 2.88090438 +1 11.58999827 +1 -3.21429899 +1 0.3197 H( 874 ALA* 27) 4.74991411 +1 13.36803128 +1 -4.75087478 +1 0.1800 H( 875 ALA 27) 6.20003381 +1 11.30788396 +1 -4.69931241 +1 0.2124 H( 876 ALA 27) 4.88819304 +1 10.34096847 +1 -3.99773884 +1 0.1546 H( 877 ALA 27) 5.60598913 +1 11.67757914 +1 -3.07171923 +1 0.1790 H( 878 GLY* 28) 2.20169354 +1 10.86917449 +1 -5.53827750 +1 0.3048 H( 879 GLY* 28) 2.48053166 +1 11.51611751 +1 -8.42990715 +1 0.2045 H( 880 GLY* 28) 1.33610599 +1 10.33754631 +1 -7.63717367 +1 0.2081 H( 881 LEU* 29) 3.38452317 +1 8.66048263 +1 -6.17306518 +1 0.3181 H( 882 LEU* 29) 3.77351588 +1 7.03481727 +1 -8.51418662 +1 0.1665 H( 883 LEU 29) 6.31684143 +1 6.78936282 +1 -8.44970745 +1 0.1456 H( 884 LEU 29) 5.62715746 +1 8.22981857 +1 -9.22294808 +1 0.1872 H( 885 LEU 29) 6.14801956 +1 9.62232860 +1 -7.21395448 +1 0.1215 H( 886 LEU 29) 7.76699325 +1 8.66961966 +1 -5.51398038 +1 0.1571 H( 887 LEU 29) 7.51723489 +1 7.04264325 +1 -6.17203145 +1 0.1628 H( 888 LEU 29) 6.16705346 +1 7.91799074 +1 -5.41678722 +1 0.1449 H( 889 LEU 29) 8.56695183 +1 9.74129572 +1 -7.63494269 +1 0.1702 H( 890 LEU 29) 8.61904972 +1 8.10136304 +1 -8.30052683 +1 0.1537 H( 891 LEU 29) 7.77094767 +1 9.39117502 +1 -9.16567591 +1 0.1551 H( 892 CYS* 30) 5.34152265 +1 5.03169480 +1 -7.75884709 +1 0.2922 H( 893 CYS* 30) 3.92181271 +1 4.23440132 +1 -5.19667584 +1 0.2214 H( 894 CYS 30) 5.12845352 +1 2.65939057 +1 -7.62610806 +1 0.1778 H( 895 CYS 30) 4.70532585 +1 1.87147092 +1 -6.09703402 +1 0.1826 H( 896 GLN* 31) 5.07840554 +1 3.72075854 +1 -3.42016419 +1 0.3359 H( 897 GLN* 31) 8.11528410 +1 3.83813419 +1 -3.64037116 +1 0.1957 H( 898 GLN 31) 7.95834767 +1 4.92210647 +1 -1.29882905 +1 0.1644 H( 899 GLN 31) 6.19593874 +1 5.04648675 +1 -1.48368637 +1 0.1755 H( 900 GLN 31) 8.28658852 +1 6.32305150 +1 -3.38194946 +1 0.1794 H( 901 GLN 31) 6.53838853 +1 6.39305569 +1 -3.64092724 +1 0.2079 H( 902 GLN 31) 8.17919561 +1 8.80189961 +1 -3.26731740 +1 0.2856 H( 903 GLN 31) 7.63276845 +1 9.58133189 +1 -1.82643714 +1 0.3267 H( 904 THR* 32) 9.18622352 +1 2.70364138 +1 -1.70184787 +1 0.3495 H( 905 THR* 32) 7.57950126 +1 0.17315748 +1 -1.18967176 +1 0.2228 H( 906 THR 32) 9.77817709 +1 -0.54350551 +1 -0.05545258 +1 0.1310 H( 907 THR 32) 11.43052274 +1 0.94827390 +1 0.18956659 +1 0.3789 H( 908 THR 32) 11.09923740 +1 -0.66276754 +1 -2.18781257 +1 0.1733 H( 909 THR 32) 9.38315741 +1 -0.84528726 +1 -2.60555199 +1 0.1786 H( 910 THR 32) 10.20777564 +1 0.69877922 +1 -2.87682870 +1 0.1853 H( 911 PHE* 33) 7.16590004 +1 -0.65455231 +1 0.91651070 +1 0.3364 H( 912 PHE* 33) 7.97718416 +1 1.01125236 +1 3.26174856 +1 0.1744 H( 913 PHE 33) 5.84563305 +1 1.28583757 +1 4.23315386 +1 0.1756 H( 914 PHE 33) 5.64117119 +1 1.86507065 +1 2.56913205 +1 0.1842 H( 915 PHE 33) 4.67280868 +1 0.13481692 +1 0.81686611 +1 0.1548 H( 916 PHE 33) 4.36244425 +1 -0.34955202 +1 5.10456547 +1 0.1831 H( 917 PHE 33) 2.64692333 +1 -1.25884105 +1 0.51448346 +1 0.1497 H( 918 PHE 33) 2.31939745 +1 -1.73123087 +1 4.78376703 +1 0.1591 H( 919 PHE 33) 1.45103909 +1 -2.16799344 +1 2.50202927 +1 0.1359 H( 920 VAL* 34) 7.50326982 +1 -0.30681384 +1 5.31864407 +1 0.3359 H( 921 VAL* 34) 7.97047786 +1 -3.21906371 +1 4.58174636 +1 0.1916 H( 922 VAL 34) 8.34895053 +1 -1.67405346 +1 7.27271774 +1 0.1418 H( 923 VAL 34) 9.44748327 +1 -3.78645666 +1 8.00543013 +1 0.1696 H( 924 VAL 34) 9.18311256 +1 -4.54050094 +1 6.42243694 +1 0.1599 H( 925 VAL 34) 7.81475428 +1 -4.16257306 +1 7.47760684 +1 0.1537 H( 926 VAL 34) 10.83644837 +1 -2.09639319 +1 6.65184084 +1 0.1692 H( 927 VAL 34) 10.31449286 +1 -2.54929426 +1 5.03209436 +1 0.1595 H( 928 VAL 34) 10.02356519 +1 -0.91028367 +1 5.61646779 +1 0.1686 H( 929 TYR* 35) 6.34138991 +1 -4.59134129 +1 4.70943591 +1 0.3265 H( 930 TYR* 35) 3.84425950 +1 -3.84714139 +1 6.25657665 +1 0.1822 H( 931 TYR 35) 4.57650330 +1 -5.68661334 +1 3.85656817 +1 0.1943 H( 932 TYR 35) 3.49651664 +1 -4.27211259 +1 3.86909596 +1 0.1877 H( 933 TYR 35) 1.51148667 +1 -4.61213117 +1 5.91763793 +1 0.1769 H( 934 TYR 35) 3.46385698 +1 -7.67515775 +1 3.55965070 +1 0.1500 H( 935 TYR 35) -0.41299656 +1 -6.14897149 +1 6.30008670 +1 0.1993 H( 936 TYR 35) 1.51427495 +1 -9.15325376 +1 3.84551305 +1 0.1900 H( 937 TYR 35) -0.61661115 +1 -9.44391816 +1 4.87993348 +1 0.3804 H( 938 GLY* 36) 3.24543622 +1 -5.13295464 +1 8.03131255 +1 0.3272 H( 939 GLY* 36) 5.36829686 +1 -6.92473020 +1 9.06566166 +1 0.2287 H( 940 GLY* 36) 3.85337444 +1 -6.41463797 +1 9.90041270 +1 0.2109 H( 941 GLY* 37) 2.73420438 +1 -7.70103112 +1 6.87162580 +1 0.3067 H( 942 GLY* 37) 3.21481484 +1 -10.54899555 +1 7.70741001 +1 0.2254 H( 943 GLY* 37) 2.63927538 +1 -9.94727905 +1 6.10857777 +1 0.1915 H( 944 CYS* 38) 0.67780071 +1 -8.35390692 +1 8.59650507 +1 0.3177 H( 945 CYS* 38) -1.41877339 +1 -10.45626127 +1 7.91690580 +1 0.1983 H( 946 CYS 38) -1.28247611 +1 -8.81633046 +1 10.57500902 +1 0.1952 H( 947 CYS 38) -2.49445146 +1 -10.03456324 +1 10.11681060 +1 0.2165 H( 948 ARG* 39) -3.54301360 +1 -9.56740445 +1 7.72704629 +1 0.3324 H( 949 ARG* 39) -5.19151829 +1 -8.05925444 +1 7.25539695 +1 0.2256 H( 950 ARG 39) -3.61076520 +1 -6.63270604 +1 9.53301262 +1 0.1419 H( 951 ARG 39) -5.12846234 +1 -6.00639187 +1 8.88460989 +1 0.1575 H( 952 ARG 39) -4.69065153 +1 -8.90235886 +1 9.90023743 +1 0.1580 H( 953 ARG 39) -6.22870550 +1 -8.27843443 +1 9.23543173 +1 0.1696 H( 954 ARG 39) -4.80953175 +1 -7.17169808 +1 11.76725657 +1 0.1092 H( 955 ARG 39) -6.33062052 +1 -6.53597868 +1 11.05860969 +1 0.1526 H( 956 ARG 39) -6.91783292 +1 -7.95190886 +1 12.82816828 +1 0.2852 H( 957 ARG 39) -5.53098231 +1 -10.24148347 +1 10.25376883 +1 0.2486 H( 958 ARG 39) -6.38115208 +1 -11.52289149 +1 10.90143947 +1 0.2670 H( 959 ARG 39) -7.48204101 +1 -11.29157284 +1 13.03544097 +1 0.2473 H( 960 ALA* 40) -2.85540363 +1 -7.88258274 +1 5.38619890 +1 0.3421 H( 961 ALA* 40) -2.17829620 +1 -5.24635961 +1 4.69876108 +1 0.1738 H( 962 ALA 40) -1.60661305 +1 -7.45653319 +1 3.43746190 +1 0.1955 H( 963 ALA 40) -3.22442876 +1 -7.42267688 +1 2.70921574 +1 0.1912 H( 964 ALA 40) -2.08325930 +1 -6.11758682 +1 2.36266770 +1 0.1698 H( 965 LYS* 41) -3.14214389 +1 -3.49057089 +1 3.80032861 +1 0.3276 H( 966 LYS* 41) -6.10194925 +1 -3.72007476 +1 3.09014115 +1 0.2047 H( 967 LYS 41) -4.25395149 +1 -1.23029174 +1 3.52377244 +1 0.1555 H( 968 LYS 41) -5.94842937 +1 -1.17115002 +1 3.03204161 +1 0.1561 H( 969 LYS 41) -4.89689216 +1 -2.44463195 +1 5.65565198 +1 0.1496 H( 970 LYS 41) -6.58181733 +1 -2.52396068 +1 5.12026614 +1 0.1158 H( 971 LYS 41) -5.03085140 +1 0.12016082 +1 5.56256309 +1 0.1500 H( 972 LYS 41) -6.73908652 +1 -0.01146107 +1 5.13049754 +1 0.1503 H( 973 LYS 41) -5.39672298 +1 -1.04052295 +1 7.74018831 +1 0.1615 H( 974 LYS 41) -6.42403595 +1 0.41342007 +1 7.56755010 +1 0.1448 H( 975 LYS 41) -7.27229601 +1 -2.41573180 +1 7.50702397 +1 0.2346 H( 976 LYS 41) -8.21186329 +1 -1.26919462 +1 6.80678099 +1 0.2277 H( 977 ARG* 42) -6.40086178 +1 -1.95272042 +1 0.98967464 +1 0.3184 H( 978 ARG* 42) -5.20351249 +1 -3.77253504 +1 -0.99374258 +1 0.1853 H( 979 ARG 42) -6.62494947 +1 -2.28127552 +1 -2.59877753 +1 0.1751 H( 980 ARG 42) -7.11349523 +1 -1.31244761 +1 -1.20875249 +1 0.1640 H( 981 ARG 42) -7.56065392 +1 -4.36889106 +1 -1.55710352 +1 0.1562 H( 982 ARG 42) -7.92788811 +1 -3.52069780 +1 -0.05552955 +1 0.1630 H( 983 ARG 42) -9.13043462 +1 -2.69343449 +1 -2.78987509 +1 0.1378 H( 984 ARG 42) -9.92127572 +1 -3.82754105 +1 -1.63382357 +1 0.1321 H( 985 ARG 42) -9.01878939 +1 -1.28715874 +1 -0.42557894 +1 0.2942 H( 986 ARG 42) -11.58021206 +1 -2.58068449 +1 -2.63819236 +1 0.2524 H( 987 ARG 42) -12.54773083 +1 -1.18922974 +1 -2.54116248 +1 0.2866 H( 988 ARG 42) -10.74574108 +1 0.29559896 +1 0.10336893 +1 0.2542 H( 989 ASN* 43) -4.40396771 +1 -0.32715585 +1 0.01645808 +1 0.3215 H( 990 ASN* 43) -2.71265541 +1 0.01407955 +1 -2.42240706 +1 0.1884 H( 991 ASN 43) -2.70545328 +1 1.58174602 +1 0.26940182 +1 0.2019 H( 992 ASN 43) -3.91999134 +1 1.87434412 +1 -0.99336793 +1 0.2229 H( 993 ASN 43) -1.20300720 +1 4.35973139 +1 -1.67410360 +1 0.3193 H( 994 ASN 43) -2.23352904 +1 4.03168415 +1 -0.31853768 +1 0.3148 H( 995 ASN* 44) -1.85467536 +1 -2.23527076 +1 -1.99105994 +1 0.3288 H( 996 ASN* 44) 0.79664395 +1 -2.11528631 +1 -0.59344375 +1 0.1881 H( 997 ASN 44) -0.76504734 +1 -2.63065151 +1 1.28445450 +1 0.1952 H( 998 ASN 44) -1.61518416 +1 -3.86984396 +1 0.36549828 +1 0.2313 H( 999 ASN 44) 0.93797556 +1 -5.46271313 +1 2.72190939 +1 0.2850 H( 1000 ASN 44) -0.23684716 +1 -4.20303225 +1 2.98291821 +1 0.3276 H( 1001 PHE* 45) 1.87055858 +1 -2.81195145 +1 -2.45393755 +1 0.3383 H( 1002 PHE* 45) 0.57018809 +1 -5.06328427 +1 -4.06977290 +1 0.1983 H( 1003 PHE 45) 2.32668456 +1 -2.65062837 +1 -5.00162815 +1 0.1632 H( 1004 PHE 45) 1.71266457 +1 -3.95972751 +1 -6.03075786 +1 0.1746 H( 1005 PHE 45) -0.64879588 +1 -4.11424864 +1 -6.63743630 +1 0.1626 H( 1006 PHE 45) 0.73033781 +1 -0.98519184 +1 -3.99670453 +1 0.1740 H( 1007 PHE 45) -2.78418547 +1 -2.85983950 +1 -6.99625749 +1 0.1548 H( 1008 PHE 45) -1.36985067 +1 0.28237283 +1 -4.39727083 +1 0.1688 H( 1009 PHE 45) -3.14265119 +1 -0.68246750 +1 -5.87853130 +1 0.1634 H( 1010 LYS* 46) 2.06763953 +1 -6.50879591 +1 -5.14150566 +1 0.3320 H( 1011 LYS* 46) 4.55841415 +1 -6.90567042 +1 -3.46108874 +1 0.1916 H( 1012 LYS 46) 4.66445494 +1 -9.04434581 +1 -4.94767111 +1 0.1627 H( 1013 LYS 46) 3.13980742 +1 -8.56597266 +1 -5.69342867 +1 0.1624 H( 1014 LYS 46) 3.70265604 +1 -9.45052590 +1 -2.82101146 +1 0.1408 H( 1015 LYS 46) 2.43595758 +1 -8.24168857 +1 -3.01614913 +1 0.1436 H( 1016 LYS 46) 2.50708090 +1 -11.06169211 +1 -4.24288523 +1 0.1472 H( 1017 LYS 46) 1.38918231 +1 -9.82312643 +1 -4.83308079 +1 0.1382 H( 1018 LYS 46) 1.52563252 +1 -10.71090879 +1 -1.86585491 +1 0.1321 H( 1019 LYS 46) 0.30627937 +1 -9.63241327 +1 -2.59914864 +1 0.1204 H( 1020 LYS 46) -0.39895806 +1 -11.98709061 +1 -2.37666152 +1 0.2289 H( 1021 LYS 46) -0.39337014 +1 -11.58010380 +1 -3.96384040 +1 0.2146 H( 1022 SER* 47) 3.77818205 +1 -5.26132716 +1 -6.54447808 +1 0.3047 H( 1023 SER* 47) 6.76659058 +1 -4.95258961 +1 -6.83578868 +1 0.2327 H( 1024 SER 47) 6.60590818 +1 -5.32801365 +1 -9.28384609 +1 0.1500 H( 1025 SER 47) 5.96665050 +1 -6.79062626 +1 -8.42947039 +1 0.1425 H( 1026 SER 47) 4.30795664 +1 -6.39804101 +1 -9.83892853 +1 0.3634 H( 1027 ALA* 48) 7.32128491 +1 -3.03716799 +1 -8.06507415 +1 0.2994 H( 1028 ALA* 48) 5.56983367 +1 -0.73979805 +1 -7.73118610 +1 0.1798 H( 1029 ALA 48) 8.06928719 +1 -0.52453384 +1 -8.01558959 +1 0.1890 H( 1030 ALA 48) 7.99168080 +1 -1.19254521 +1 -9.66012677 +1 0.1711 H( 1031 ALA 48) 7.24023562 +1 0.36765231 +1 -9.30345764 +1 0.1892 H( 1032 GLU* 49) 6.02908787 +1 -3.13716390 +1 -10.54837691 +1 0.3170 H( 1033 GLU* 49) 4.56856021 +1 -1.47560537 +1 -12.44496927 +1 0.1829 H( 1034 GLU 49) 6.00773768 +1 -3.53596636 +1 -12.99423170 +1 0.1772 H( 1035 GLU 49) 4.83166175 +1 -4.58661068 +1 -12.19025506 +1 0.1665 H( 1036 GLU 49) 4.06497347 +1 -2.70981695 +1 -14.56549440 +1 0.2133 H( 1037 GLU 49) 3.01050784 +1 -3.90174848 +1 -13.81971057 +1 0.2208 H( 1038 GLU 49) 4.67490007 +1 -5.24034298 +1 -16.85872830 +1 0.3541 H( 1039 ASP* 50) 3.41032250 +1 -4.08799539 +1 -10.02396266 +1 0.3249 H( 1040 ASP* 50) 0.67316010 +1 -3.95769032 +1 -11.10403423 +1 0.2014 H( 1041 ASP 50) 1.85691187 +1 -4.79658850 +1 -8.30681374 +1 0.2311 H( 1042 ASP 50) 0.12881599 +1 -4.83985749 +1 -8.64501105 +1 0.2285 H( 1043 ASP 50) 1.56586015 +1 -8.12473816 +1 -9.31160295 +1 0.3666 H( 1044 CYS* 51) 2.46674919 +1 -2.15850480 +1 -8.44012934 +1 0.3150 H( 1045 CYS* 51) 0.12121740 +1 -0.76897033 +1 -7.38183668 +1 0.2007 H( 1046 CYS 51) 3.18775019 +1 -0.11075425 +1 -7.55053487 +1 0.1952 H( 1047 CYS 51) 2.35853487 +1 -0.97297621 +1 -6.23203433 +1 0.1934 H( 1048 LEU* 52) 2.52569736 +1 0.12606592 +1 -10.09566484 +1 0.3208 H( 1049 LEU* 52) 1.20867024 +1 2.73544866 +1 -10.45209684 +1 0.1866 H( 1050 LEU 52) 3.17612905 +1 1.00817682 +1 -12.15151061 +1 0.1648 H( 1051 LEU 52) 2.59966604 +1 2.58525722 +1 -12.69235621 +1 0.1738 H( 1052 LEU 52) 3.91498473 +1 2.17865040 +1 -9.92043832 +1 0.1243 H( 1053 LEU 52) 6.05631338 +1 2.95748405 +1 -11.05430796 +1 0.1563 H( 1054 LEU 52) 5.49837614 +1 1.37147983 +1 -11.61534422 +1 0.1526 H( 1055 LEU 52) 5.26729108 +1 2.80913274 +1 -12.62574356 +1 0.1581 H( 1056 LEU 52) 4.38103032 +1 4.64675639 +1 -10.14191859 +1 0.1480 H( 1057 LEU 52) 2.64585747 +1 4.32713506 +1 -10.23305628 +1 0.1526 H( 1058 LEU 52) 3.55801315 +1 4.69345189 +1 -11.69423506 +1 0.1602 H( 1059 UNK* 53) 0.85963325 +1 -0.58066084 +1 -12.10152202 +1 0.3203 H( 1060 UNK* 53) -0.84495273 +1 0.38773356 +1 -14.23991787 +1 0.1734 H( 1061 UNK 53) 0.20050166 +1 -1.93017348 +1 -14.06992499 +1 0.1764 H( 1062 UNK 53) -0.78696843 +1 -2.31920462 +1 -12.66215518 +1 0.1609 H( 1063 UNK 53) -1.89379332 +1 -1.67618365 +1 -15.48744456 +1 0.1658 H( 1064 UNK 53) -2.91199531 +1 -2.00620401 +1 -14.07414573 +1 0.1764 H( 1065 UNK 53) -1.99680357 +1 -4.28904124 +1 -13.81531951 +1 0.1415 H( 1066 UNK 53) -2.64834861 +1 -4.03771170 +1 -15.47313825 +1 0.1349 H( 1067 UNK 53) -0.04814531 +1 -3.34203678 +1 -15.92600631 +1 0.3241 H( 1068 UNK 53) -1.42392178 +1 -6.22185848 +1 -14.11766210 +1 0.2529 H( 1069 UNK 53) 1.62836180 +1 -6.44233200 +1 -15.92428201 +1 0.2696 H( 1070 THR* 54) -1.51559069 +1 -0.54849452 +1 -10.73447692 +1 0.3101 H( 1071 THR* 54) -4.44334473 +1 -0.42184009 +1 -11.22242114 +1 0.2068 H( 1072 THR 54) -2.68190110 +1 -0.60962520 +1 -8.61773623 +1 0.1301 H( 1073 THR 54) -2.44144698 +1 -2.45609147 +1 -9.97261560 +1 0.3560 H( 1074 THR 54) -4.88064069 +1 -1.50940222 +1 -7.64368088 +1 0.2057 H( 1075 THR 54) -5.72287541 +1 -1.09234690 +1 -9.13591927 +1 0.1775 H( 1076 THR 54) -5.04386018 +1 0.19609328 +1 -8.12835529 +1 0.1805 H( 1077 CYS* 55) -1.88867705 +1 1.70476836 +1 -9.63213862 +1 0.3165 H( 1078 CYS* 55) -4.12848061 +1 3.60958961 +1 -8.93812608 +1 0.2035 H( 1079 CYS 55) -1.28494719 +1 2.96900050 +1 -7.75256009 +1 0.2061 H( 1080 CYS 55) -2.24658975 +1 4.37889152 +1 -7.23139553 +1 0.2176 H( 1081 GLY* 56) -1.41234346 +1 3.58081187 +1 -11.30742748 +1 0.3261 H( 1082 GLY* 56) -0.08699579 +1 5.39780243 +1 -12.00911209 +1 0.1702 H( 1083 GLY* 56) -0.61874342 +1 6.35084887 +1 -10.57070171 +1 0.2159 H( 1084 GLY* 57) -3.24479019 +1 4.97643930 +1 -12.78478529 +1 0.3154 H( 1085 GLY* 57) -3.04853581 +1 7.22555395 +1 -14.68636435 +1 0.2027 H( 1086 GLY* 57) -4.37200237 +1 6.03070195 +1 -14.54778185 +1 0.2361 H( 1087 ALA* 58) -4.54505918 +1 8.97622674 +1 -14.84409402 +1 0.3334 H( 1088 ALA* 58) -5.06938513 +1 10.33729934 +1 -12.25602676 +1 0.2021 H( 1089 ALA 58) -4.79760275 +1 11.58075402 +1 -14.46982945 +1 0.1897 H( 1090 ALA 58) -6.27914031 +1 10.84307760 +1 -15.10125368 +1 0.1710 H( 1091 ALA 58) -6.34606498 +1 11.93670487 +1 -13.69910164 +1 0.1805 H( 1092 O ) -7.49692740 +1 11.14195825 +1 -11.40732604 +1 0.4113 H( 1093 HOH 104) -10.18791100 +1 3.44566623 +1 1.44700142 +1 0.3616 H( 1094 SO4 59) -6.77182797 +1 0.28475760 +1 0.36446416 +1 0.3827 H( 1095 SO4 60) -0.27318321 +1 -12.55068296 +1 1.12714189 +1 0.4092 H( 1096 ARG 20) 2.08301972 +1 -10.29070499 +1 1.46392475 +1 0.3487 H( 1097 SO4 61) -15.36389167 +1 2.62970681 +1 -3.89079430 +1 0.3896 H( 1098 SO4 61) -13.84319400 +1 0.32642190 +1 -3.98924660 +1 0.3797 H( 1099 HOH 127) 6.14067574 +1 -12.69333383 +1 11.32453784 +1 0.3864 H( 1100 HOH 158) -14.59512219 +1 6.43809286 +1 -8.45290781 +1 0.3431 H( 1101 SO4 64) -2.72690263 +1 -12.81494106 +1 6.95439594 +1 0.4181 H( 1102 SO4 64) -2.73249521 +1 -12.68341068 +1 10.62630423 +1 0.3687 H( 1103 O ) -2.32990862 +1 11.03751891 +1 -12.38862827 +1 0.4267 H( 1104 SO4 65) -3.91221676 +1 15.09992860 +1 -11.17377933 +1 0.3591 H( 1105 O ) 1.09143447 +1 -1.40527348 +1 12.05530285 +1 0.3805 H( 1106 SO4 66) 3.17770036 +1 0.95333445 +1 11.56386825 +1 0.3876 H( 1107 C ) -7.03477766 +1 -5.69938524 +1 4.86468110 +1 0.1761 H( 1108 C ) -8.79984014 +1 -6.05573761 +1 5.04415406 +1 0.1539 H( 1109 O ) -7.65737887 +1 -3.43198307 +1 5.24583806 +1 0.3381 H( 1110 C ) -7.50259849 +1 -6.43803686 +1 7.27657408 +1 0.1726 H( 1111 C ) -8.73754244 +1 -5.10943459 +1 7.43565234 +1 0.1493 H( 1112 O ) -5.92840398 +1 -4.70442485 +1 6.99068389 +1 0.3624 H( 1113 C ) -5.34803807 +1 13.85299441 +1 -5.76717051 +1 0.1429 H( 1114 C ) -5.23446575 +1 12.41388022 +1 -6.86795140 +1 0.1611 H( 1115 O ) -5.07857085 +1 12.35996534 +1 -4.02956480 +1 0.3228 H( 1116 C ) -2.86210629 +1 13.22206317 +1 -5.00855777 +1 0.1383 H( 1117 C ) -2.81115527 +1 12.19687258 +1 -6.48981547 +1 0.1460 H( 1118 O ) -2.12207136 +1 14.29213041 +1 -7.05321616 +1 0.3658 H( 1119 HOH 67) -1.04414622 +1 -0.23004690 +1 1.98948280 +1 0.3571 H( 1120 HOH 67) -2.22833925 +1 0.06744630 +1 3.00600091 +1 0.3667 H( 1121 HOH 68) -2.87175570 +1 2.03888802 +1 2.88298653 +1 0.3498 H( 1122 HOH 68) -3.71984525 +1 1.39472090 +1 4.01583716 +1 0.3639 H( 1123 HOH 69) -9.27935120 +1 5.88212349 +1 -0.65382151 +1 0.3507 H( 1124 HOH 69) -10.23890402 +1 4.60213568 +1 -0.28042645 +1 0.4033 H( 1125 HOH 70) -1.37129244 +1 -2.10880373 +1 3.39124442 +1 0.3520 H( 1126 HOH 70) -0.91395825 +1 -2.79284931 +1 4.72407307 +1 0.3616 H( 1127 HOH 71) -0.15922079 +1 -6.77962124 +1 9.43607038 +1 0.3543 H( 1128 HOH 71) 1.18881690 +1 -6.00476972 +1 9.38222319 +1 0.3525 H( 1129 HOH 72) -5.69481028 +1 2.03291754 +1 0.14926797 +1 0.3596 H( 1130 HOH 72) -5.52231768 +1 1.37510643 +1 1.59003653 +1 0.3726 H( 1131 HOH 73) 8.06378444 +1 -4.92765585 +1 -11.50127092 +1 0.3241 H( 1132 HOH 73) 6.63278917 +1 -5.52909748 +1 -11.56852389 +1 0.3475 H( 1133 HOH 74) -10.41813608 +1 7.22730271 +1 2.10345560 +1 0.3389 H( 1134 HOH 74) -11.10613575 +1 5.89823834 +1 2.50930982 +1 0.3564 H( 1135 HOH 75) 8.99730337 +1 -7.13899981 +1 -0.44957820 +1 0.3595 H( 1136 HOH 75) 9.82498407 +1 -8.44478754 +1 -0.69514631 +1 0.3234 H( 1137 HOH 76) 0.64355355 +1 -6.73858640 +1 -7.02356941 +1 0.3309 H( 1138 HOH 76) -0.11710673 +1 -5.98171267 +1 -5.88565609 +1 0.3730 H( 1139 HOH 77) -2.52032786 +1 10.15759487 +1 1.46884176 +1 0.3451 H( 1140 HOH 77) -3.57808058 +1 9.82051128 +1 0.38926574 +1 0.3417 H( 1141 HOH 78) -0.79491375 +1 11.72852326 +1 -8.84487505 +1 0.3634 H( 1142 HOH 78) -2.35982905 +1 11.65454470 +1 -8.71266946 +1 0.3623 H( 1143 HOH 79) -3.70854258 +1 3.20628477 +1 5.02382684 +1 0.3558 H( 1144 HOH 79) -5.02143998 +1 2.51383782 +1 5.54793784 +1 0.3559 H( 1145 HOH 80) -2.37682204 +1 -5.93324734 +1 -2.26759668 +1 0.3561 H( 1146 HOH 80) -2.87061681 +1 -4.49074420 +1 -1.94158479 +1 0.3461 H( 1147 HOH 81) -11.10168866 +1 2.44012439 +1 -5.41750135 +1 0.3535 H( 1148 HOH 81) -11.59150878 +1 2.08586604 +1 -3.98055330 +1 0.3438 H( 1149 HOH 82) 7.51497841 +1 -8.29562213 +1 -0.07301077 +1 0.3588 H( 1150 HOH 82) 6.67919147 +1 -7.63579194 +1 -1.19881685 +1 0.3471 H( 1151 HOH 83) 10.65602865 +1 4.09390876 +1 -1.26570847 +1 0.3422 H( 1152 HOH 83) 11.15101767 +1 2.64240436 +1 -1.53236456 +1 0.3468 H( 1153 HOH 84) 4.92838215 +1 12.79042138 +1 -0.40941399 +1 0.3444 H( 1154 HOH 84) 4.14972173 +1 12.17893173 +1 0.81311080 +1 0.3623 H( 1155 HOH 85) 2.10040777 +1 4.30724446 +1 7.33160584 +1 0.3477 H( 1156 HOH 85) 0.85836441 +1 4.36253821 +1 6.39445086 +1 0.3519 H( 1157 HOH 86) 10.40454957 +1 -9.93744368 +1 10.33768587 +1 0.3476 H( 1158 HOH 86) 11.23397401 +1 -10.64463544 +1 9.23061369 +1 0.3494 H( 1159 HOH 87) -4.29750042 +1 -4.44898404 +1 13.46339976 +1 0.3389 H( 1160 HOH 87) -4.36424621 +1 -5.75952927 +1 12.64112362 +1 0.3420 H( 1161 HOH 88) -2.41219836 +1 -9.93830155 +1 3.92568088 +1 0.3455 H( 1162 HOH 88) -2.67985551 +1 -10.24275906 +1 5.41327793 +1 0.3457 H( 1163 HOH 89) -9.03504549 +1 -2.35496519 +1 2.28351747 +1 0.3545 H( 1164 HOH 89) -10.43519803 +1 -2.59805120 +1 1.62125616 +1 0.3492 H( 1165 HOH 90) 11.95120095 +1 -8.59975374 +1 10.35216352 +1 0.3403 H( 1166 HOH 90) 13.26951341 +1 -9.35728856 +1 10.07974108 +1 0.3228 H( 1167 HOH 91) 9.17086014 +1 4.27031355 +1 0.65625720 +1 0.3530 H( 1168 HOH 91) 9.93580421 +1 2.91946764 +1 0.50809612 +1 0.3619 H( 1169 HOH 92) -5.54705136 +1 -7.70356800 +1 3.89644590 +1 0.3565 H( 1170 HOH 92) -4.83979492 +1 -9.00004875 +1 4.40557106 +1 0.3413 H( 1171 HOH 93) 2.41379591 +1 11.35873212 +1 -0.14733466 +1 0.3500 H( 1172 HOH 93) 2.18069188 +1 11.12792445 +1 1.37169581 +1 0.3515 H( 1173 HOH 94) -3.20254086 +1 -4.67578238 +1 -10.18003896 +1 0.3415 H( 1174 HOH 94) -3.74361697 +1 -3.60566873 +1 -11.14813933 +1 0.3304 H( 1175 HOH 95) 4.44553795 +1 -7.84254787 +1 -11.34067056 +1 0.3423 H( 1176 HOH 95) 2.97670003 +1 -7.34246379 +1 -11.42223633 +1 0.3447 H( 1177 HOH 96) 9.17226305 +1 -5.60788973 +1 -6.25875724 +1 0.3207 H( 1178 HOH 96) 7.90598050 +1 -6.50184709 +1 -6.29390184 +1 0.3496 H( 1179 HOH 97) -4.35061075 +1 2.72474841 +1 -12.60887735 +1 0.3441 H( 1180 HOH 97) -4.90339251 +1 3.46754843 +1 -13.87020140 +1 0.3540 H( 1181 HOH 98) -8.46788664 +1 7.12777729 +1 -13.03492072 +1 0.3439 H( 1182 HOH 98) -7.85691970 +1 5.70823243 +1 -12.72961925 +1 0.3396 H( 1183 HOH 99) -2.20318555 +1 -5.21682775 +1 -5.38848485 +1 0.3564 H( 1184 HOH 99) -1.96601757 +1 -6.75223782 +1 -5.44597293 +1 0.3415 H( 1185 HOH 100) 8.37349071 +1 11.47463164 +1 -0.66537928 +1 0.3483 H( 1186 HOH 100) 6.95585435 +1 11.71998841 +1 -1.19990466 +1 0.3291 H( 1187 HOH 101) -6.86373726 +1 3.78433341 +1 4.62733430 +1 0.3653 H( 1188 HOH 101) -6.70896081 +1 2.32119655 +1 4.04932634 +1 0.3583 H( 1189 HOH 102) 8.18366575 +1 1.13565849 +1 6.93204322 +1 0.3579 H( 1190 HOH 102) 7.68760746 +1 2.17979069 +1 5.85870745 +1 0.3743 H( 1191 HOH 103) -3.80579189 +1 -5.03138189 +1 -3.83510839 +1 0.3540 H( 1192 HOH 103) -3.37603364 +1 -3.56453352 +1 -4.12764190 +1 0.3511 H( 1193 HOH 217) -12.12873803 +1 4.42701603 +1 1.38155830 +1 0.3576 H( 1194 HOH 104) -9.93098505 +1 2.35190354 +1 0.37087481 +1 0.3498 H( 1195 HOH 105) -12.91170556 +1 6.49505100 +1 1.10746259 +1 0.3747 H( 1196 HOH 105) -11.81699447 +1 6.11905124 +1 0.03910154 +1 0.3660 H( 1197 O ) -10.11686695 +1 -2.14449317 +1 4.88690313 +1 0.3866 H( 1198 O ) -9.06043816 +1 -0.81085933 +1 4.40766747 +1 0.3793 H( 1199 HOH 106) -0.43325934 +1 -6.21278669 +1 -1.08656071 +1 0.3390 H( 1200 HOH 106) -1.73098309 +1 -7.00091325 +1 -0.70097214 +1 0.3631 H( 1201 HOH 107) 2.95078945 +1 -4.31505532 +1 10.54961265 +1 0.3516 H( 1202 HOH 107) 3.32096927 +1 -5.33515340 +1 11.68787167 +1 0.3559 H( 1203 HOH 108) -0.84356705 +1 -5.98892595 +1 -3.34081426 +1 0.3505 H( 1204 HOH 108) -0.74913526 +1 -7.53159412 +1 -3.27151125 +1 0.3443 H( 1205 HOH 109) 2.64911443 +1 2.44200428 +1 8.57611559 +1 0.3572 H( 1206 HOH 109) 3.32057424 +1 2.17023093 +1 7.20647219 +1 0.3409 H( 1207 HOH 110) 6.16382352 +1 -7.41502721 +1 -12.89348551 +1 0.3321 H( 1208 HOH 110) 5.04953255 +1 -6.34903377 +1 -12.97415838 +1 0.3564 H( 1209 HOH 111) 8.29679498 +1 6.65317339 +1 1.15204344 +1 0.3300 H( 1210 HOH 111) 7.08352058 +1 6.10728712 +1 0.37886113 +1 0.3569 H( 1211 HOH 112) 9.38514859 +1 2.97816014 +1 3.32679179 +1 0.3530 H( 1212 HOH 112) 10.92181515 +1 3.28192285 +1 3.52835232 +1 0.3695 H( 1213 HOH 113) 13.26114326 +1 0.90294144 +1 1.42141481 +1 0.3644 H( 1214 HOH 113) 13.46072813 +1 1.73582980 +1 0.13221537 +1 0.3380 H( 1215 O ) -1.27686906 +1 9.77399869 +1 -11.87327238 +1 0.3607 H( 1216 O ) -2.37543966 +1 9.40608273 +1 -12.94114555 +1 0.3720 H( 1217 HOH 114) -3.03266107 +1 -4.94538509 +1 -7.68711108 +1 0.3305 H( 1218 HOH 114) -3.55003832 +1 -3.61778156 +1 -8.36277087 +1 0.3598 H( 1219 HOH 115) -7.54498231 +1 1.68221017 +1 9.24267052 +1 0.3625 H( 1220 HOH 115) -6.22913365 +1 2.47729603 +1 8.95279152 +1 0.3231 H( 1221 HOH 116) -5.59163099 +1 -3.72446828 +1 10.08341949 +1 0.3368 H( 1222 HOH 116) -6.72288957 +1 -4.24805899 +1 9.13379330 +1 0.3539 H( 1223 HOH 117) 6.54516356 +1 11.16382872 +1 -7.15429048 +1 0.3282 H( 1224 HOH 117) 6.60746829 +1 12.60764867 +1 -6.65084319 +1 0.3306 H( 1225 HOH 118) 6.04665660 +1 -10.17601400 +1 -0.57908251 +1 0.3544 H( 1226 HOH 118) 5.95505229 +1 -11.18337155 +1 0.61210961 +1 0.3407 H( 1227 HOH 119) -5.75100599 +1 5.80908773 +1 -11.90382328 +1 0.3556 H( 1228 HOH 119) -5.98284549 +1 4.26720852 +1 -12.05270120 +1 0.3575 H( 1229 HOH 120) -4.48156110 +1 -0.08890107 +1 -14.99995739 +1 0.3675 H( 1230 HOH 120) -3.35058833 +1 0.99579483 +1 -14.90923508 +1 0.3579 H( 1231 HOH 121) -0.02829792 +1 5.10620855 +1 8.13204766 +1 0.3421 H( 1232 HOH 121) -1.52380392 +1 4.68147119 +1 8.05318335 +1 0.3378 H( 1233 HOH 122) -3.27263865 +1 -0.22603987 +1 -16.73556192 +1 0.3493 H( 1234 HOH 122) -3.57103156 +1 -0.86971218 +1 -18.11859355 +1 0.3185 H( 1235 HOH 123) 1.20770986 +1 -12.33012191 +1 21.23696626 +1 0.3158 H( 1236 HOH 123) 2.03343538 +1 -13.40955913 +1 20.46514131 +1 0.3603 H( 1237 HOH 124) -11.22739556 +1 0.42183507 +1 2.14760806 +1 0.3626 H( 1238 HOH 207) -11.95830873 +1 0.60871651 +1 4.10821670 +1 0.3582 H( 1239 HOH 125) -8.92390439 +1 10.45805469 +1 -5.61031364 +1 0.3672 H( 1240 HOH 125) -10.47420834 +1 10.32440429 +1 -5.42036496 +1 0.3303 H( 1241 HOH 126) -7.31424717 +1 11.57978016 +1 -7.77798813 +1 0.3818 H( 1242 HOH 126) -8.12640188 +1 10.32947795 +1 -8.35955503 +1 0.3611 H( 1243 HOH 127) 7.05565154 +1 -13.28409376 +1 10.17007586 +1 0.3613 H( 1244 O ) 5.06650308 +1 -13.75444610 +1 10.05605727 +1 0.3757 H( 1245 HOH 128) 14.33285085 +1 -0.53121105 +1 3.77057321 +1 0.3463 H( 1246 HOH 128) 13.39346883 +1 0.72096938 +1 3.90828033 +1 0.3502 H( 1247 HOH 129) 3.77260759 +1 -14.33615507 +1 19.69539394 +1 0.3398 H( 1248 HOH 129) 4.17735590 +1 -13.59780898 +1 21.00817764 +1 0.3459 H( 1249 HOH 130) -9.14378204 +1 7.60610606 +1 -6.16152550 +1 0.3452 H( 1250 HOH 130) -10.55510768 +1 8.02836633 +1 -5.66886944 +1 0.3610 H( 1251 HOH 131) -12.22513586 +1 3.66425396 +1 -0.21250980 +1 0.3612 H( 1252 HOH 131) -11.63377397 +1 3.35109414 +1 -1.62975435 +1 0.3501 H( 1253 HOH 132) -0.61703545 +1 -0.89680783 +1 12.78782014 +1 0.3455 H( 1254 HOH 132) -1.41988714 +1 -0.94556746 +1 11.47688358 +1 0.3618 H( 1255 O ) 2.09716732 +1 -0.33624660 +1 12.75749223 +1 0.3876 H( 1256 O ) 2.51527039 +1 -2.06642148 +1 12.83250213 +1 0.4030 H( 1257 HOH 133) -6.56279120 +1 -8.36238204 +1 5.66766739 +1 0.3551 H( 1258 HOH 133) -7.32166510 +1 -9.26766404 +1 6.67861602 +1 0.3199 H( 1259 HOH 134) -3.05483831 +1 -4.16288899 +1 11.91726037 +1 0.3746 H( 1260 HOH 134) -3.12423099 +1 -5.13387052 +1 10.68858257 +1 0.3257 H( 1261 HOH 135) -10.27896049 +1 -3.27241225 +1 3.46037111 +1 0.3755 H( 1262 HOH 135) -10.05477369 +1 -3.89676017 +1 4.94598928 +1 0.3530 H( 1263 O ) -14.67598620 +1 5.58918138 +1 -1.63207984 +1 0.3840 H( 1264 HOH 136) -15.42749333 +1 4.43049758 +1 -2.88313229 +1 0.3605 H( 1265 O ) -14.18830163 +1 7.09231086 +1 -2.11055349 +1 0.3721 H( 1266 O ) -13.70496531 +1 6.54190916 +1 -0.58031031 +1 0.3965 H( 1267 HOH 137) 1.39826303 +1 -12.34797172 +1 5.98807920 +1 0.3576 H( 1268 HOH 137) 1.89560425 +1 -13.32435444 +1 4.89389030 +1 0.3582 H( 1269 HOH 138) 7.62040726 +1 -4.57532573 +1 10.67775151 +1 0.3535 H( 1270 HOH 138) 7.78339431 +1 -5.53375153 +1 9.43730714 +1 0.3548 H( 1271 HOH 139) 7.22220230 +1 -1.78137945 +1 11.35444379 +1 0.3579 H( 1272 HOH 139) 6.01818130 +1 -2.52841546 +1 10.66409710 +1 0.3560 H( 1273 HOH 140) 5.22083691 +1 1.00497101 +1 8.17775616 +1 0.3447 H( 1274 HOH 140) 5.92873363 +1 1.00301071 +1 6.78695814 +1 0.3585 H( 1275 HOH 141) 5.10577879 +1 -0.06633657 +1 10.62868615 +1 0.3510 H( 1276 HOH 141) 4.71534219 +1 -0.92180029 +1 11.85711545 +1 0.3547 H( 1277 HOH 142) 2.99180441 +1 -13.28124258 +1 7.15053826 +1 0.3576 H( 1278 HOH 142) 2.11066255 +1 -12.50723242 +1 8.17104349 +1 0.3526 H( 1279 HOH 143) 4.60432277 +1 4.21259563 +1 7.24457700 +1 0.3402 H( 1280 HOH 143) 5.01631657 +1 2.81184524 +1 6.71694528 +1 0.3525 H( 1281 HOH 144) 12.65667215 +1 -0.43719973 +1 2.28226205 +1 0.3427 H( 1282 HOH 144) 11.49321205 +1 -0.85338786 +1 3.22715829 +1 0.3451 H( 1283 HOH 145) 9.36497420 +1 -1.74976936 +1 9.62353115 +1 0.3363 H( 1284 HOH 145) 8.19689320 +1 -2.77163232 +1 9.54349667 +1 0.3453 H( 1285 HOH 146) 7.74663265 +1 4.67465494 +1 2.52028722 +1 0.3521 H( 1286 HOH 146) 7.36601206 +1 3.17008346 +1 2.60171984 +1 0.3494 H( 1287 HOH 147) -0.09220247 +1 10.41087360 +1 0.17074225 +1 0.3530 H( 1288 HOH 147) -1.56964997 +1 10.65436771 +1 -0.34917051 +1 0.3655 H( 1289 HOH 148) 5.97284687 +1 14.32741411 +1 -2.47811828 +1 0.3452 H( 1290 HOH 148) 4.49307134 +1 13.95157341 +1 -2.33034110 +1 0.3405 H( 1291 HOH 149) 5.19414417 +1 16.12009082 +1 -4.32255898 +1 0.3291 H( 1292 HOH 149) 3.98454945 +1 15.16002097 +1 -4.43655230 +1 0.3576 H( 1293 HOH 150) 1.69567702 +1 6.58460953 +1 6.07849306 +1 0.3476 H( 1294 HOH 150) 0.25734785 +1 6.81590543 +1 6.57572794 +1 0.3472 H( 1295 HOH 151) -1.54540722 +1 2.71545969 +1 7.20544724 +1 0.3322 H( 1296 HOH 151) -3.08495446 +1 2.64217284 +1 7.00250162 +1 0.3375 H( 1297 HOH 152) -6.12233099 +1 -1.20138685 +1 11.84463660 +1 0.3653 H( 1298 HOH 152) -5.78683641 +1 -1.93230246 +1 13.19870739 +1 0.3536 H( 1299 HOH 153) -0.00053326 +1 13.78528148 +1 -6.31145991 +1 0.3485 H( 1300 HOH 153) -0.83946657 +1 12.65677108 +1 -6.99212695 +1 0.3643 H( 1301 HOH 154) -10.17338911 +1 4.11427884 +1 3.94573640 +1 0.3477 H( 1302 HOH 154) -10.76025522 +1 3.20301553 +1 5.10169331 +1 0.3661 H( 1303 O ) 3.58225866 +1 -13.72352111 +1 10.90143733 +1 0.4051 H( 1304 O ) 3.60417929 +1 -13.60784210 +1 9.22320955 +1 0.3661 H( 1305 HOH 155) -11.23942523 +1 7.10640270 +1 -9.24952150 +1 0.3461 H( 1306 ARG* 1) -9.76886269 +1 7.46046741 +1 -10.52315129 +1 0.3351 H( 1307 HOH 156) -13.04313902 +1 6.92321450 +1 -6.85042787 +1 0.3567 H( 1308 HOH 156) -13.09298220 +1 8.14524614 +1 -5.88569655 +1 0.3622 H( 1309 HOH 157) -9.84463600 +1 10.37465402 +1 -7.41010547 +1 0.3647 H( 1310 HOH 157) -9.64226099 +1 8.82245822 +1 -7.65478846 +1 0.3705 H( 1311 HOH 159) -13.87112340 +1 7.55039067 +1 -10.27071360 +1 0.3511 H( 1312 HOH 158) -14.59845317 +1 7.94601681 +1 -8.11618203 +1 0.3354 H( 1313 HOH 155) -11.84862130 +1 6.99928981 +1 -10.70365393 +1 0.3748 H( 1314 HOH 159) -12.92907233 +1 8.71824419 +1 -10.67550812 +1 0.3337 H( 1315 HOH 160) -12.41656399 +1 8.63411972 +1 -8.21549303 +1 0.3551 H( 1316 HOH 160) -11.23528535 +1 9.42499429 +1 -8.89099553 +1 0.3431 H( 1317 HOH 161) -6.55806758 +1 10.71710044 +1 -5.66977228 +1 0.3457 H( 1318 HOH 161) -7.43184541 +1 12.03322366 +1 -5.62169509 +1 0.3716 H( 1319 HOH 162) -4.51150555 +1 15.05721055 +1 -7.81465771 +1 0.3476 H( 1320 HOH 162) -4.04508650 +1 13.86229014 +1 -8.67459667 +1 0.3686 H( 1321 UNK 53) 0.43563158 +1 -7.26124316 +1 -12.53871560 +1 0.3020 H( 1322 HOH 163) 6.83498957 +1 -11.42604143 +1 3.10590643 +1 0.3393 H( 1323 HOH 163) 6.96978658 +1 -12.82805827 +1 2.44927829 +1 0.3288 H( 1324 HOH 164) 9.30660329 +1 -12.07503847 +1 10.25901742 +1 0.3495 H( 1325 HOH 164) 8.37999866 +1 -11.90512592 +1 11.49755489 +1 0.3321 H( 1326 HOH 165) 0.79026725 +1 9.15045096 +1 2.02595109 +1 0.3618 H( 1327 HOH 166) 1.91653171 +1 -3.67963833 +1 -16.61211064 +1 0.3496 H( 1328 HOH 166) 1.29739731 +1 -3.01694687 +1 -17.85466304 +1 0.3153 H( 1329 HOH 167) -0.79475573 +1 8.37117210 +1 3.33551971 +1 0.3453 H( 1330 HOH 168) -12.43250507 +1 -1.09782323 +1 1.17671514 +1 0.3516 H( 1331 HOH 168) -12.47146479 +1 -1.35488059 +1 2.70850553 +1 0.3395 H( 1332 HOH 169) -5.06438101 +1 1.98845620 +1 -15.56144925 +1 0.3606 H( 1333 HOH 169) -6.49300970 +1 2.57669979 +1 -15.28583392 +1 0.3251 H( 1334 HOH 170) -7.20329435 +1 -2.21856266 +1 10.14026824 +1 0.3596 H( 1335 HOH 170) -7.78234832 +1 -2.47028990 +1 11.56173667 +1 0.3515 H( 1336 HOH 171) -0.83133476 +1 8.61489894 +1 -0.57557660 +1 0.3652 H( 1337 HOH 171) -0.35726437 +1 7.11157767 +1 -0.63683749 +1 0.3620 H( 1338 HOH 172) -1.45865015 +1 7.13626585 +1 -2.65279314 +1 0.3500 H( 1339 HOH 172) -2.39884017 +1 6.67896697 +1 -1.52917176 +1 0.3462 H( 1340 HOH 173) 9.64924502 +1 -8.10311344 +1 11.27613968 +1 0.3496 H( 1341 HOH 173) 10.32963717 +1 -9.00628213 +1 12.31782196 +1 0.3529 H( 1342 HOH 174) 5.26536108 +1 -5.26476680 +1 13.78895179 +1 0.3457 H( 1343 HOH 174) 5.66719799 +1 -6.00235321 +1 12.47794331 +1 0.3462 H( 1344 HOH 175) -4.73022106 +1 -3.75720682 +1 -5.90413870 +1 0.3354 H( 1345 HOH 175) -5.22492771 +1 -4.10403695 +1 -7.33423331 +1 0.3372 H( 1346 HOH 176) 2.39092506 +1 -13.78641104 +1 -1.51170068 +1 0.3370 H( 1347 HOH 176) 1.27541633 +1 -13.53904834 +1 -2.56746790 +1 0.3490 H( 1348 HOH 177) 3.24731506 +1 -12.81919953 +1 0.58067366 +1 0.3506 H( 1349 HOH 177) 3.76774865 +1 -11.91013879 +1 -0.56791124 +1 0.3426 H( 1350 HOH 178) 0.16337553 +1 -13.92646818 +1 6.12039648 +1 0.3487 H( 1351 HOH 178) -1.16519386 +1 -14.73899141 +1 6.08159211 +1 0.3266 H( 1352 HOH 179) 2.95601524 +1 -12.18057287 +1 2.84631363 +1 0.3721 H( 1353 HOH 179) 4.50758561 +1 -12.27612065 +1 2.53998893 +1 0.3360 H( 1354 HOH 180) -1.78132921 +1 -12.18052044 +1 5.33724151 +1 0.3773 H( 1355 HOH 180) -1.03682600 +1 -11.80575029 +1 6.65054623 +1 0.3670 H( 1356 HOH 181) -2.75454387 +1 7.97803933 +1 1.71124980 +1 0.3348 H( 1357 HOH 181) -1.25620528 +1 8.07906382 +1 1.24999166 +1 0.3642 H( 1358 HOH 182) 1.24497591 +1 -12.01838936 +1 -0.19473893 +1 0.3409 H( 1359 HOH 182) 0.53644376 +1 -13.34910647 +1 -0.64458611 +1 0.3717 H( 1360 HOH 183) 6.09502065 +1 -3.83273971 +1 8.95783711 +1 0.3490 H( 1361 HOH 183) 5.27727064 +1 -4.48059533 +1 10.11293267 +1 0.3412 H( 1362 HOH 184) 6.47772816 +1 -3.94435977 +1 12.44750784 +1 0.3530 H( 1363 HOH 184) 7.97541291 +1 -3.95807071 +1 12.81783538 +1 0.3304 H( 1364 HOH 185) 9.43665979 +1 -8.30184208 +1 18.85024419 +1 0.3200 H( 1365 HOH 185) 8.05901583 +1 -7.65755138 +1 19.08825986 +1 0.3254 H( 1366 HOH 186) -5.09430034 +1 4.45056928 +1 -16.25320176 +1 0.3383 H( 1367 HOH 186) -6.22897501 +1 5.47495727 +1 -15.94232029 +1 0.3516 H( 1368 HOH 187) -7.73931602 +1 7.88149290 +1 -16.55698807 +1 0.3435 H( 1369 HOH 187) -7.41966245 +1 8.85414155 +1 -15.40526865 +1 0.3326 H( 1370 HOH 188) -5.63380226 +1 8.55552006 +1 -16.73563266 +1 0.3531 H( 1371 HOH 188) -4.74908576 +1 7.27769771 +1 -16.59731093 +1 0.3366 H( 1372 HOH 189) -4.29189810 +1 -1.90349347 +1 -16.12299106 +1 0.3515 H( 1373 HOH 189) -5.71963792 +1 -1.99077851 +1 -15.49910729 +1 0.3164 H( 1374 HOH 190) -8.21442879 +1 13.65292320 +1 -6.55400807 +1 0.3378 H( 1375 HOH 190) -9.24673202 +1 12.83520157 +1 -5.71310386 +1 0.3390 H( 1376 HOH 191) 11.29061021 +1 4.17700831 +1 1.66472530 +1 0.3462 H( 1377 HOH 191) 12.34936720 +1 3.05807999 +1 1.90984937 +1 0.3460 H( 1378 HOH 192) 6.62482642 +1 4.07087466 +1 6.18879898 +1 0.3625 H( 1379 HOH 192) 7.54756287 +1 4.11371840 +1 4.91296824 +1 0.3501 H( 1380 HOH 193) -6.24377496 +1 13.82722533 +1 -8.23691344 +1 0.3671 H( 1381 HOH 193) -7.62421438 +1 13.78017582 +1 -8.97689507 +1 0.3248 H( 1382 HOH 194) -13.23261673 +1 2.55360789 +1 -4.89948499 +1 0.3741 H( 1383 HOH 194) -14.34361525 +1 1.81823677 +1 -5.75492969 +1 0.3754 H( 1384 HOH 195) -15.77852296 +1 4.93357084 +1 -5.44409091 +1 0.3339 H( 1385 HOH 195) -14.81780499 +1 5.85478317 +1 -4.63459430 +1 0.3686 H( 1386 HOH 196) -3.19839397 +1 -2.24747783 +1 13.04909609 +1 0.3465 H( 1387 HOH 196) -1.83221781 +1 -2.93187098 +1 13.23169382 +1 0.3463 H( 1388 HOH 197) 14.46106254 +1 -0.98255042 +1 1.00197100 +1 0.3577 H( 1389 HOH 197) 15.21017980 +1 0.19668352 +1 1.70467329 +1 0.3311 H( 1390 HOH 198) 11.55432025 +1 0.53054201 +1 5.38677293 +1 0.3555 H( 1391 HOH 198) 11.12335687 +1 1.22472188 +1 4.03841156 +1 0.3571 H( 1392 HOH 199) -10.02753660 +1 1.29708866 +1 5.72856539 +1 0.3484 H( 1393 HOH 199) -10.25034821 +1 2.08770761 +1 7.03996901 +1 0.3499 H( 1394 HOH 200) 9.72008380 +1 2.91711836 +1 5.53256866 +1 0.3639 H( 1395 HOH 200) 9.15084329 +1 3.51646367 +1 6.86041082 +1 0.3479 H( 1396 HOH 201) 8.93864805 +1 0.87019879 +1 9.06219148 +1 0.3298 H( 1397 HOH 201) 8.06627661 +1 -0.30875541 +1 8.47223491 +1 0.3866 H( 1398 HOH 202) 11.25799162 +1 1.92097681 +1 7.02436623 +1 0.3468 H( 1399 HOH 202) 10.15794800 +1 0.83844216 +1 7.04884052 +1 0.3569 H( 1400 HOH 203) 6.51243750 +1 -0.91392631 +1 9.51980384 +1 0.3648 H( 1401 HOH 203) 6.12754894 +1 -0.98038217 +1 7.97637122 +1 0.3589 H( 1402 HOH 204) 5.58200571 +1 -12.58610978 +1 19.90142014 +1 0.3579 H( 1403 HOH 204) 6.39427922 +1 -13.51253153 +1 20.85535177 +1 0.3144 H( 1404 HOH 205) -8.21481734 +1 -0.06749040 +1 10.65619551 +1 0.3398 H( 1405 HOH 205) -8.31354390 +1 -0.35667450 +1 9.14042998 +1 0.3551 H( 1406 HOH 206) -6.21262358 +1 -3.94713567 +1 12.10675470 +1 0.3590 H( 1407 HOH 206) -6.75901765 +1 -4.05948669 +1 13.54375650 +1 0.3442 H( 1408 HOH 207) -12.08676781 +1 0.67046640 +1 5.69122571 +1 0.3495 H( 1409 O ) -10.50582382 +1 -0.42620584 +1 5.11112510 +1 0.3778 H( 1410 HOH 208) -3.75918705 +1 -6.17287986 +1 -0.67808350 +1 0.3487 H( 1411 HOH 208) -3.29330273 +1 -5.74863482 +1 0.74033453 +1 0.3420 H( 1412 HOH 209) -16.40802251 +1 9.96488183 +1 0.75954940 +1 0.3257 H( 1413 HOH 209) -16.45073079 +1 9.51723086 +1 2.23252797 +1 0.3257 H( 1414 HOH 210) 4.22669995 +1 -4.31522044 +1 15.70853172 +1 0.3348 H( 1415 HOH 210) 3.27550395 +1 -5.34439332 +1 15.02602627 +1 0.3649 H( 1416 HOH 211) 2.89245651 +1 -11.97584049 +1 16.86981765 +1 0.3552 H( 1417 HOH 211) 3.82810497 +1 -11.39664099 +1 15.75651235 +1 0.3566 H( 1418 HOH 212) 2.77262112 +1 -10.45760728 +1 19.08034724 +1 0.3560 H( 1419 HOH 212) 1.78629573 +1 -11.68453871 +1 19.16128262 +1 0.3672 H( 1420 HOH 213) 4.78055425 +1 -12.92712069 +1 17.74460370 +1 0.3428 H( 1421 HOH 213) 3.74971088 +1 -12.27513370 +1 18.73329565 +1 0.3606 H( 1422 HOH 214) 3.65891002 +1 -3.34114471 +1 12.11218427 +1 0.3754 H( 1423 HOH 214) 3.50941658 +1 -3.31670806 +1 13.70330639 +1 0.3533 H( 1424 HOH 215) 0.06298207 +1 13.60109196 +1 -8.97254826 +1 0.3454 H( 1425 HOH 215) 1.12894782 +1 12.60487558 +1 -8.48890820 +1 0.3213 H( 1426 HOH 216) -8.24237798 +1 1.43236308 +1 4.79956713 +1 0.3732 H( 1427 HOH 216) -9.49251135 +1 1.99698705 +1 3.95680449 +1 0.3660 H( 1428 HOH 124) -11.16809957 +1 1.89457305 +1 2.67994262 +1 0.3479 H( 1429 HOH 217) -12.15839483 +1 3.53594324 +1 2.66653022 +1 0.3559 H( 1430 HOH 218) -12.69458534 +1 1.79496217 +1 1.01810964 +1 0.3579 H( 1431 HOH 218) -13.97975200 +1 2.58170983 +1 0.64245867 +1 0.3550 H( 1432 HOH 219) -7.70303815 +1 2.66298576 +1 6.49555469 +1 0.3628 H( 1433 HOH 219) -7.85179523 +1 1.24609708 +1 7.09684806 +1 0.3552 H( 1434 HOH 220) 16.40359448 +1 -1.65247569 +1 3.78518073 +1 0.3232 H( 1435 HOH 220) 15.52631449 +1 -2.50389011 +1 4.75959818 +1 0.3843 H( 1436 HOH 221) 14.44776914 +1 -2.51878030 +1 2.54627896 +1 0.3396 H( 1437 HOH 221) 13.00939764 +1 -2.37737219 +1 1.94191767 +1 0.3473 H( 1438 O ) -6.65085849 +1 12.49383650 +1 -10.91304165 +1 0.3755 H( 1439 O ) -7.56787609 +1 11.67768152 +1 -9.76046146 +1 0.3824 H( 1440 HOH 222) 6.74810983 +1 11.74600594 +1 1.29771502 +1 0.3347 H( 1441 HOH 222) 6.95375257 +1 13.07548815 +1 0.56843657 +1 0.3312 H( 1442 HOH 223) 10.61715940 +1 -0.76853107 +1 8.23100236 +1 0.3444 H( 1443 HOH 223) 12.03362788 +1 -0.23360125 +1 8.47500864 +1 0.3366 H( 1444 HOH 224) -6.95921568 +1 7.01137174 +1 -14.68412060 +1 0.3453 H( 1445 HOH 224) -8.23564354 +1 6.11502344 +1 -14.81735171 +1 0.3641 H( 1446 HOH 225) -14.24801955 +1 8.56089939 +1 1.21994236 +1 0.3408 H( 1447 HOH 225) -15.29206128 +1 7.51896780 +1 0.76460547 +1 0.3462 H( 1448 HOH 165) 1.23352368 +1 8.88013197 +1 0.55891691 +1 0.3475 H( 1449 HOH 167) 0.47456689 +1 7.92369599 +1 4.14776769 +1 0.3526 O( 1450 SO4 62) 3.80719984 +1 -11.35570013 +1 13.93058338 +1 0.0000 O( 1451 SO4 62) 3.29080173 +1 -12.85983334 +1 12.00577110 +1 -0.9799 H( 1452 SO4 62) 3.58139595 +1 -13.46161734 +1 15.24408264 +1 0.3916 O( 1453 SO4 63) -14.21231420 +1 2.78420282 +1 -7.34637895 +1 -0.9475 O( 1454 SO4 63) -12.07996707 +1 3.66009024 +1 -8.51744421 +1 -0.8022 H( 1455 SO4 63) -12.00847112 +1 4.41605540 +1 -9.14577037 +1 0.3706