SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.132M) Fri May 18 14:24:51 2012 No. of days left = 94 Empirical Formula: C286 H788 N86 O281 S14 = 1455 atoms CUTOFF=9 GNORM=10 RESTART OPT PM6 PDBOUT geo_ref="PANCREATIC_TRYPSIN_INHIBITOR_(1G6X).mop"0 SETUP PL MOZYME PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -16031.48165 KCAL/MOL = -67075.71921 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -16031.48165 KCAL/MOL = -67075.71921 KJ/MOL TOTAL DISTORTION = 1199.19739 Angstroms AVERAGE DISTORTION = 0.82419 Angstroms per atom (all atoms) RMS DISTORTION = 1.04961 Angstroms per atom (all atoms) TOTAL ENERGY = -145724.57360 EV ELECTRONIC ENERGY = -9808457.16723 EV CORE-CORE REPULSION = 9662732.59363 EV GRADIENT NORM = 9.27344 DIPOLE = 50.25292 DEBYE NO. OF FILLED LEVELS = 2066 MOLECULAR WEIGHT = 10378.619 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 1403 H 1370 43.81101 H 870 H 1038 28.85826 O 634 O 466 27.51341 SCF CALCULATIONS = 1484 COMPUTATION TIME = 2 DAYS 0 HOURS 53 MINUTES AND 2.751 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 GNORM=10 RESTART OPT PM6 PDBOUT geo_ref="PANCREATIC_TRYPSIN_INHIBITOR_(1G6X).mop"0 SETUP PL MOZYME PANCREATIC_TRYPSIN_INHIBITOR_(1G6X) N( 1 ARG* 1) -9.03960435 +1 7.67332001 +1 -10.30511583 +1 -0.1772 C( 2 ARG* 1) -8.14495476 +1 6.53536684 +1 -9.85717435 +1 -0.1722 C( 3 ARG* 1) -8.74462642 +1 5.87280187 +1 -8.61839537 +1 0.5570 O( 4 ARG* 1) -9.42878799 +1 6.52656767 +1 -7.80853154 +1 -0.6783 C( 5 ARG 1) -6.70935081 +1 6.98759454 +1 -9.56719251 +1 -0.2880 C( 6 ARG 1) -6.51756716 +1 7.81085139 +1 -8.29360751 +1 -0.3071 C( 7 ARG 1) -5.03827117 +1 7.81778515 +1 -7.86801114 +1 -0.0841 N( 8 ARG 1) -4.13699474 +1 8.47100947 +1 -8.84618385 +1 -0.4228 C( 9 ARG 1) -4.16649423 +1 9.83792577 +1 -9.08732486 +1 0.5455 N( 10 ARG 1) -4.71445599 +1 10.68887404 +1 -8.09140962 +1 -0.5190 N( 11 ARG 1) -3.50666796 +1 10.36888032 +1 -10.14115779 +1 -0.7974 N( 12 PRO* 2) -8.47623584 +1 4.55205379 +1 -8.40875145 +1 -0.3446 C( 13 PRO* 2) -9.05705334 +1 3.81029654 +1 -7.25496576 +1 0.0031 C( 14 PRO* 2) -8.72044482 +1 4.53127122 +1 -5.93271417 +1 0.5720 O( 15 PRO* 2) -7.57983690 +1 4.85630902 +1 -5.58933027 +1 -0.6618 C( 16 PRO 2) -8.42394956 +1 2.40867248 +1 -7.30248720 +1 -0.2942 C( 17 PRO 2) -7.80823662 +1 2.25942976 +1 -8.70663707 +1 -0.2566 C( 18 PRO 2) -7.60061778 +1 3.67938024 +1 -9.25261106 +1 -0.0841 N( 19 ASP* 3) -9.79820609 +1 4.73552269 +1 -5.09826880 +1 -0.5274 C( 20 ASP* 3) -9.67687588 +1 5.43204663 +1 -3.79816292 +1 0.0568 C( 21 ASP* 3) -8.71220186 +1 4.69257552 +1 -2.84790245 +1 0.5501 O( 22 ASP* 3) -8.03778769 +1 5.33015830 +1 -2.02093214 +1 -0.6852 C( 23 ASP 3) -11.04332781 +1 5.54333060 +1 -3.12972743 +1 -0.5252 C( 24 ASP 3) -11.89456745 +1 6.68899956 +1 -3.67122338 +1 0.7834 O( 25 ASP 3) -11.46301717 +1 7.44403677 +1 -4.57082187 +1 -0.7514 O( 26 ASP 3) -13.05159903 +1 6.78538400 +1 -3.17274280 +1 -0.8110 N( 27 PHE* 4) -8.59976547 +1 3.32788031 +1 -2.93686760 +1 -0.4598 C( 28 PHE* 4) -7.59355317 +1 2.60572742 +1 -2.12716025 +1 -0.0293 C( 29 PHE* 4) -6.15942873 +1 3.09629610 +1 -2.41810174 +1 0.5593 O( 30 PHE* 4) -5.31705545 +1 3.06254387 +1 -1.50357520 +1 -0.6881 C( 31 PHE 4) -7.73196704 +1 1.09013673 +1 -2.30861091 +1 -0.3302 C( 32 PHE 4) -7.27689996 +1 0.52701494 +1 -3.62698335 +1 0.0309 C( 33 PHE 4) -5.90960799 +1 0.33720500 +1 -3.88529007 +1 -0.1904 C( 34 PHE 4) -8.22361167 +1 0.12204539 +1 -4.57793472 +1 -0.1940 C( 35 PHE 4) -5.49485371 +1 -0.26766862 +1 -5.07349098 +1 -0.1210 C( 36 PHE 4) -7.80640539 +1 -0.49194550 +1 -5.76226839 +1 -0.1170 C( 37 PHE 4) -6.44460440 +1 -0.69023036 +1 -6.00820915 +1 -0.1788 N( 38 CYS* 5) -5.86510233 +1 3.60408969 +1 -3.65294843 +1 -0.4400 C( 39 CYS* 5) -4.54130874 +1 4.16495984 +1 -4.00645671 +1 0.0032 C( 40 CYS* 5) -4.16894737 +1 5.41428427 +1 -3.16662360 +1 0.5566 O( 41 CYS* 5) -2.98305894 +1 5.69896988 +1 -3.01876077 +1 -0.6094 C( 42 CYS 5) -4.54862167 +1 4.56962962 +1 -5.47703344 +1 -0.3545 S( 43 CYS 5) -4.72988402 +1 3.11261066 +1 -6.52566165 +1 -0.0477 N( 44 LEU* 6) -5.17461934 +1 6.19134174 +1 -2.62920012 +1 -0.4877 C( 45 LEU* 6) -4.86758266 +1 7.35412984 +1 -1.76854993 +1 -0.0151 C( 46 LEU* 6) -4.62001443 +1 6.95812334 +1 -0.29271041 +1 0.5709 O( 47 LEU* 6) -4.30934946 +1 7.80366319 +1 0.54752811 +1 -0.6310 C( 48 LEU 6) -6.03350467 +1 8.35369509 +1 -1.75860173 +1 -0.3766 C( 49 LEU 6) -6.53577616 +1 8.81160584 +1 -3.14469658 +1 0.0618 C( 50 LEU 6) -7.70335669 +1 9.78502441 +1 -2.94016551 +1 -0.5115 C( 51 LEU 6) -5.43213412 +1 9.45198853 +1 -3.99013567 +1 -0.4991 N( 52 GLU* 7) -4.80614074 +1 5.64137804 +1 0.08774278 +1 -0.4723 C( 53 GLU* 7) -4.78362202 +1 5.25334034 +1 1.51306283 +1 -0.0082 C( 54 GLU* 7) -3.33467471 +1 5.16562946 +1 2.03512608 +1 0.5460 O( 55 GLU* 7) -2.35330940 +1 5.13153510 +1 1.28699583 +1 -0.6427 C( 56 GLU 7) -5.49444843 +1 3.90135461 +1 1.67125754 +1 -0.2725 C( 57 GLU 7) -7.00188918 +1 4.05199079 +1 1.50023588 +1 -0.4706 C( 58 GLU 7) -7.65529082 +1 4.67083061 +1 2.70867995 +1 0.7298 O( 59 GLU 7) -7.29333519 +1 4.46916228 +1 3.86315011 +1 -0.6324 O( 60 GLU 7) -8.70255231 +1 5.45790740 +1 2.50026968 +1 -0.6811 N( 61 PRO* 8) -3.16226958 +1 5.23135827 +1 3.40092464 +1 -0.3648 C( 62 PRO* 8) -1.81144814 +1 5.22441408 +1 4.02323343 +1 -0.0175 C( 63 PRO* 8) -1.15696546 +1 3.84068613 +1 3.89368809 +1 0.5615 O( 64 PRO* 8) -1.79672210 +1 2.78574677 +1 4.06095372 +1 -0.6886 C( 65 PRO 8) -2.06496588 +1 5.54317231 +1 5.51062638 +1 -0.2773 C( 66 PRO 8) -3.52860399 +1 5.16042703 +1 5.78792032 +1 -0.2787 C( 67 PRO 8) -4.24885766 +1 5.19512238 +1 4.43199483 +1 -0.0812 N( 68 PRO* 9) 0.18178837 +1 3.75702920 +1 3.60033639 +1 -0.3499 C( 69 PRO* 9) 0.89200973 +1 2.44409617 +1 3.53289458 +1 -0.0015 C( 70 PRO* 9) 0.66224542 +1 1.69547223 +1 4.86285354 +1 0.5789 O( 71 PRO* 9) 0.94778602 +1 2.18742101 +1 5.96281201 +1 -0.6555 C( 72 PRO 9) 2.37819330 +1 2.77402124 +1 3.31157844 +1 -0.2884 C( 73 PRO 9) 2.54052991 +1 4.28851618 +1 3.51991418 +1 -0.2881 C( 74 PRO 9) 1.13406632 +1 4.90458296 +1 3.51781158 +1 -0.1170 N( 75 TYR* 10) 0.11441452 +1 0.43793606 +1 4.77663407 +1 -0.4872 C( 76 TYR* 10) -0.44272591 +1 -0.22246897 +1 5.97941086 +1 -0.0107 C( 77 TYR* 10) 0.47332359 +1 -1.42601900 +1 6.29741782 +1 0.5935 O( 78 TYR* 10) 0.46079385 +1 -2.49578324 +1 5.68278783 +1 -0.6415 C( 79 TYR 10) -1.88611157 +1 -0.67604397 +1 5.70913256 +1 -0.3149 C( 80 TYR 10) -2.44745547 +1 -1.43447114 +1 6.87342006 +1 -0.1064 C( 81 TYR 10) -3.06157427 +1 -0.75436665 +1 7.93386045 +1 -0.0388 C( 82 TYR 10) -2.38024267 +1 -2.83989092 +1 6.88882939 +1 -0.0679 C( 83 TYR 10) -3.64685859 +1 -1.46685995 +1 8.98320516 +1 -0.3657 C( 84 TYR 10) -2.95775675 +1 -3.57155050 +1 7.91668671 +1 -0.2920 C( 85 TYR 10) -3.61897388 +1 -2.87044873 +1 8.94252535 +1 0.3487 O( 86 TYR 10) -4.22970789 +1 -3.62765935 +1 9.89115285 +1 -0.6843 N( 87 ALA* 11) 1.34386640 +1 -1.21589751 +1 7.34929191 +1 -0.5263 C( 88 ALA* 11) 2.20475172 +1 -2.28388504 +1 7.89716194 +1 0.0599 C( 89 ALA* 11) 1.39528109 +1 -3.24473914 +1 8.80316776 +1 0.5551 O( 90 ALA* 11) 1.66483557 +1 -4.45793741 +1 8.79379058 +1 -0.6788 C( 91 ALA 11) 3.35396435 +1 -1.67904182 +1 8.68654714 +1 -0.5494 N( 92 GLY* 12) 0.37337334 +1 -2.74197467 +1 9.56268133 +1 -0.4029 C( 93 GLY* 12) -0.47302137 +1 -3.62058287 +1 10.37960486 +1 -0.2303 C( 94 GLY* 12) 0.18377901 +1 -3.99454640 +1 11.70816535 +1 0.6069 O( 95 GLY* 12) 1.22497009 +1 -3.47360299 +1 12.12649157 +1 -0.6854 N( 96 ALA* 13) -0.50811840 +1 -4.92606951 +1 12.44774871 +1 -0.5070 C( 97 ALA* 13) -0.06821560 +1 -5.33778279 +1 13.79688691 +1 0.0432 C( 98 ALA* 13) 1.13498659 +1 -6.31040685 +1 13.78088358 +1 0.5616 O( 99 ALA* 13) 1.99604115 +1 -6.20518151 +1 14.66263607 +1 -0.6470 C( 100 ALA 13) -1.21936446 +1 -6.00346411 +1 14.53931644 +1 -0.5214 N( 101 CYS* 14) 1.21609869 +1 -7.30665923 +1 12.83451888 +1 -0.4459 C( 102 CYS* 14) 2.27456578 +1 -8.33493512 +1 12.95218765 +1 0.0034 C( 103 CYS* 14) 3.66050307 +1 -7.70635934 +1 12.64290148 +1 0.5695 O( 104 CYS* 14) 3.80711463 +1 -6.60813757 +1 12.08721183 +1 -0.6880 C( 105 CYS 14) 1.99347829 +1 -9.51635667 +1 12.03518072 +1 -0.3755 S( 106 CYS 14) 0.46151089 +1 -10.26241862 +1 12.64424696 +1 -0.0890 N( 107 ARG* 15) 4.73616254 +1 -8.42194573 +1 13.10855208 +1 -0.4727 C( 108 ARG* 15) 6.10504522 +1 -7.87175180 +1 13.13104505 +1 -0.0474 C( 109 ARG* 15) 7.01851682 +1 -8.50152702 +1 12.06795000 +1 0.5781 O( 110 ARG* 15) 8.24793060 +1 -8.45661812 +1 12.20744180 +1 -0.6480 C( 111 ARG 15) 6.73715186 +1 -8.10880360 +1 14.51740314 +1 -0.2851 C( 112 ARG 15) 6.02939461 +1 -7.31646471 +1 15.61802951 +1 -0.2912 C( 113 ARG 15) 6.96255978 +1 -7.10422482 +1 16.82331372 +1 -0.1224 N( 114 ARG 15) 6.23562327 +1 -6.82816432 +1 18.09699941 +1 -0.4726 C( 115 ARG 15) 5.64339420 +1 -8.00425757 +1 18.71736486 +1 0.4913 N( 116 ARG 15) 6.56804205 +1 -8.98216501 +1 19.13144522 +1 -0.5827 N( 117 ARG 15) 4.33937313 +1 -8.07285545 +1 18.81623447 +1 -0.6995 N( 118 ALA* 16) 6.47213519 +1 -9.09522224 +1 10.94319408 +1 -0.4789 C( 119 ALA* 16) 7.36891031 +1 -9.47308582 +1 9.82318936 +1 -0.0043 C( 120 ALA* 16) 7.96592113 +1 -8.17424252 +1 9.23700407 +1 0.5656 O( 121 ALA* 16) 7.33028425 +1 -7.11735962 +1 9.17789342 +1 -0.6387 C( 122 ALA 16) 6.61272897 +1 -10.20889768 +1 8.72360697 +1 -0.5124 N( 123 ARG* 17) 9.25004936 +1 -8.24258623 +1 8.73490105 +1 -0.4824 C( 124 ARG* 17) 9.83420081 +1 -7.06760251 +1 8.04661124 +1 -0.0374 C( 125 ARG* 17) 9.81503982 +1 -7.40526808 +1 6.53748874 +1 0.5469 O( 126 ARG* 17) 10.77858080 +1 -7.83760264 +1 5.92124496 +1 -0.5581 C( 127 ARG 17) 11.25560166 +1 -6.77592416 +1 8.54954275 +1 -0.2928 C( 128 ARG 17) 11.89155246 +1 -5.60838801 +1 7.78792059 +1 -0.3106 C( 129 ARG 17) 13.12212878 +1 -5.04405834 +1 8.51891566 +1 -0.0996 N( 130 ARG 17) 14.17099311 +1 -4.54058592 +1 7.59423630 +1 -0.5056 C( 131 ARG 17) 13.89933612 +1 -3.44548253 +1 6.70640312 +1 0.5125 N( 132 ARG 17) 12.86897406 +1 -2.54910475 +1 7.07304598 +1 -0.5280 N( 133 ARG 17) 14.54512968 +1 -3.24611114 +1 5.57482509 +1 -0.7304 N( 134 ILE* 18) 8.59087311 +1 -7.19898971 +1 5.91276244 +1 -0.4953 C( 135 ILE* 18) 8.43120116 +1 -7.51916142 +1 4.48052829 +1 -0.0581 C( 136 ILE* 18) 8.40054471 +1 -6.17975618 +1 3.72211200 +1 0.5842 O( 137 ILE* 18) 7.69179184 +1 -5.22895005 +1 4.03231012 +1 -0.6249 C( 138 ILE 18) 7.10734655 +1 -8.30280391 +1 4.24657413 +1 -0.0522 C( 139 ILE 18) 7.31555902 +1 -9.77790577 +1 4.64239631 +1 -0.2465 C( 140 ILE 18) 6.62455048 +1 -8.15508320 +1 2.80442470 +1 -0.5030 C( 141 ILE 18) 5.99990207 +1 -10.51575315 +1 4.85705145 +1 -0.4702 N( 142 ILE* 19) 9.26189862 +1 -6.08002658 +1 2.63614959 +1 -0.4854 C( 143 ILE* 19) 9.26175804 +1 -4.85875662 +1 1.80817556 +1 -0.0859 C( 144 ILE* 19) 8.12442439 +1 -5.00687759 +1 0.77336280 +1 0.5844 O( 145 ILE* 19) 7.97254958 +1 -6.03390816 +1 0.08676797 +1 -0.7127 C( 146 ILE 19) 10.61154659 +1 -4.63313057 +1 1.07744638 +1 -0.0425 C( 147 ILE 19) 11.80643452 +1 -4.63869892 +1 2.05435350 +1 -0.2526 C( 148 ILE 19) 10.53710465 +1 -3.33150811 +1 0.27681921 +1 -0.5149 C( 149 ILE 19) 11.63496255 +1 -3.72831497 +1 3.26332152 +1 -0.4637 N( 150 ARG* 20) 7.24958242 +1 -3.95801547 +1 0.70149034 +1 -0.4266 C( 151 ARG* 20) 6.07591223 +1 -3.93452684 +1 -0.19958689 +1 -0.0479 C( 152 ARG* 20) 6.11275470 +1 -2.59327332 +1 -0.96688684 +1 0.5800 O( 153 ARG* 20) 6.88325159 +1 -1.68476874 +1 -0.66963517 +1 -0.6097 C( 154 ARG 20) 4.78109872 +1 -4.04411984 +1 0.63312690 +1 -0.2813 C( 155 ARG 20) 4.50304392 +1 -5.48004126 +1 1.08187611 +1 -0.3066 C( 156 ARG 20) 3.73656748 +1 -6.26210502 +1 0.00349727 +1 -0.1360 N( 157 ARG 20) 3.83162948 +1 -7.73087225 +1 0.20067914 +1 -0.4542 C( 158 ARG 20) 2.98517439 +1 -8.38361924 +1 1.11018937 +1 0.5314 N( 159 ARG 20) 1.70575920 +1 -7.95558164 +1 1.32629250 +1 -0.5363 N( 160 ARG 20) 3.44623259 +1 -9.48075799 +1 1.79990599 +1 -0.5235 N( 161 TYR* 21) 5.20667196 +1 -2.47271278 +1 -2.00040649 +1 -0.4798 C( 162 TYR* 21) 5.06871345 +1 -1.19816183 +1 -2.73470107 +1 -0.0173 C( 163 TYR* 21) 3.70019036 +1 -0.58833371 +1 -2.35486765 +1 0.5557 O( 164 TYR* 21) 2.70075101 +1 -1.28705193 +1 -2.14902061 +1 -0.6594 C( 165 TYR 21) 5.07541914 +1 -1.40206172 +1 -4.26311165 +1 -0.3306 C( 166 TYR 21) 6.25037568 +1 -2.20669467 +1 -4.73495916 +1 -0.0503 C( 167 TYR 21) 6.13158124 +1 -3.60422283 +1 -4.85464271 +1 -0.0826 C( 168 TYR 21) 7.46334230 +1 -1.57982718 +1 -5.05338691 +1 -0.0576 C( 169 TYR 21) 7.20066899 +1 -4.37262526 +1 -5.30214396 +1 -0.2508 C( 170 TYR 21) 8.55207000 +1 -2.33007707 +1 -5.50939064 +1 -0.3473 C( 171 TYR 21) 8.39910193 +1 -3.71581937 +1 -5.62450303 +1 0.3027 O( 172 TYR 21) 9.41184955 +1 -4.53977239 +1 -6.07937959 +1 -0.5072 N( 173 PHE* 22) 3.63119586 +1 0.77745065 +1 -2.29162772 +1 -0.4386 C( 174 PHE* 22) 2.33114508 +1 1.45316171 +1 -2.07805366 +1 -0.0144 C( 175 PHE* 22) 2.29184596 +1 2.66887129 +1 -3.02467964 +1 0.5827 O( 176 PHE* 22) 3.30899597 +1 3.16688011 +1 -3.51050644 +1 -0.6495 C( 177 PHE 22) 2.14602794 +1 1.91693884 +1 -0.61882192 +1 -0.3348 C( 178 PHE 22) 3.03677332 +1 3.06255448 +1 -0.22910657 +1 0.0174 C( 179 PHE 22) 4.38541209 +1 2.83491104 +1 0.08554046 +1 -0.1890 C( 180 PHE 22) 2.52132082 +1 4.36650264 +1 -0.17396054 +1 -0.1435 C( 181 PHE 22) 5.20989782 +1 3.90549205 +1 0.43461552 +1 -0.1482 C( 182 PHE 22) 3.35142506 +1 5.43601522 +1 0.17372212 +1 -0.1442 C( 183 PHE 22) 4.69542744 +1 5.20622066 +1 0.47619898 +1 -0.1733 N( 184 TYR* 23) 1.04324686 +1 3.18812089 +1 -3.26980866 +1 -0.5099 C( 185 TYR* 23) 0.89487448 +1 4.46739024 +1 -3.98696356 +1 -0.0027 C( 186 TYR* 23) 0.92912763 +1 5.60332719 +1 -2.93759422 +1 0.5869 O( 187 TYR* 23) 0.22552527 +1 5.62104929 +1 -1.92217993 +1 -0.6512 C( 188 TYR 23) -0.45046171 +1 4.53181918 +1 -4.73088116 +1 -0.3134 C( 189 TYR 23) -0.46918448 +1 5.69714610 +1 -5.67330495 +1 -0.1514 C( 190 TYR 23) 0.33377418 +1 5.68005715 +1 -6.82824840 +1 -0.0550 C( 191 TYR 23) -1.27577303 +1 6.81404902 +1 -5.40357342 +1 -0.0307 C( 192 TYR 23) 0.32770056 +1 6.74673482 +1 -7.71670250 +1 -0.3234 C( 193 TYR 23) -1.31908262 +1 7.88686133 +1 -6.28818196 +1 -0.3859 C( 194 TYR 23) -0.51678820 +1 7.84614700 +1 -7.44539424 +1 0.4080 O( 195 TYR 23) -0.51930406 +1 8.83152996 +1 -8.36368759 +1 -0.5711 N( 196 ASN* 24) 1.82301826 +1 6.61150957 +1 -3.22751430 +1 -0.4826 C( 197 ASN* 24) 1.92367069 +1 7.84553559 +1 -2.42473818 +1 0.0395 C( 198 ASN* 24) 1.08002367 +1 8.90643749 +1 -3.18500605 +1 0.5624 O( 199 ASN* 24) 1.51004536 +1 9.50803412 +1 -4.16493770 +1 -0.6190 C( 200 ASN 24) 3.38969093 +1 8.29070063 +1 -2.32341699 +1 -0.4743 C( 201 ASN 24) 3.55386070 +1 9.44027096 +1 -1.35664758 +1 0.6297 O( 202 ASN 24) 2.69900820 +1 10.33766754 +1 -1.25972832 +1 -0.6684 N( 203 ASN 24) 4.69199070 +1 9.49727742 +1 -0.60223596 +1 -0.5872 N( 204 ALA* 25) -0.20818590 +1 9.04790547 +1 -2.71327435 +1 -0.4777 C( 205 ALA* 25) -1.19205137 +1 10.00257921 +1 -3.27925770 +1 0.0495 C( 206 ALA* 25) -0.67173703 +1 11.46018748 +1 -3.30321862 +1 0.5527 O( 207 ALA* 25) -0.99238132 +1 12.22111850 +1 -4.21713497 +1 -0.6386 C( 208 ALA 25) -2.47081677 +1 9.94581477 +1 -2.45285340 +1 -0.5210 N( 209 LYS* 26) 0.12466603 +1 11.87665369 +1 -2.25915768 +1 -0.4851 C( 210 LYS* 26) 0.82321820 +1 13.18035178 +1 -2.30041757 +1 -0.0038 C( 211 LYS* 26) 1.87244353 +1 13.23128964 +1 -3.43941862 +1 0.5485 O( 212 LYS* 26) 2.00862604 +1 14.25575640 +1 -4.11110832 +1 -0.6226 C( 213 LYS 26) 1.52910676 +1 13.42229965 +1 -0.95474516 +1 -0.3061 C( 214 LYS 26) 2.20619642 +1 14.79515580 +1 -0.89380454 +1 -0.2437 C( 215 LYS 26) 3.19705529 +1 14.86205332 +1 0.27327521 +1 -0.3169 C( 216 LYS 26) 3.94378713 +1 16.20639846 +1 0.32769125 +1 -0.1471 N( 217 LYS 26) 4.94318004 +1 16.41806402 +1 -0.75234323 +1 -0.5179 N( 218 ALA* 27) 2.69215054 +1 12.13647100 +1 -3.60794155 +1 -0.4754 C( 219 ALA* 27) 3.81472488 +1 12.12845626 +1 -4.56680364 +1 0.0089 C( 220 ALA* 27) 3.44342871 +1 11.86197196 +1 -6.04582437 +1 0.5485 O( 221 ALA* 27) 4.24451664 +1 12.20417485 +1 -6.91603603 +1 -0.6146 C( 222 ALA 27) 4.82490325 +1 11.06180362 +1 -4.15017853 +1 -0.5332 N( 223 GLY* 28) 2.24915076 +1 11.24666323 +1 -6.36668166 +1 -0.4354 C( 224 GLY* 28) 1.98404963 +1 10.84085159 +1 -7.75862226 +1 -0.2155 C( 225 GLY* 28) 2.73008774 +1 9.60209136 +1 -8.24843205 +1 0.5954 O( 226 GLY* 28) 2.88126654 +1 9.36499932 +1 -9.43804983 +1 -0.5636 N( 227 LEU* 29) 3.21378505 +1 8.70293633 +1 -7.29410971 +1 -0.5197 C( 228 LEU* 29) 4.02706225 +1 7.55277973 +1 -7.73870479 +1 -0.0322 C( 229 LEU* 29) 4.07879906 +1 6.53516690 +1 -6.59359708 +1 0.6011 O( 230 LEU* 29) 3.68637189 +1 6.76175744 +1 -5.45483182 +1 -0.6087 C( 231 LEU 29) 5.43089507 +1 7.94737568 +1 -8.23909951 +1 -0.3550 C( 232 LEU 29) 6.29017284 +1 8.80620885 +1 -7.29045541 +1 0.0537 C( 233 LEU 29) 6.63258330 +1 8.07532740 +1 -5.98889117 +1 -0.5327 C( 234 LEU 29) 7.57490191 +1 9.22567587 +1 -8.01981670 +1 -0.5117 N( 235 CYS* 30) 4.54471323 +1 5.26411355 +1 -6.94485077 +1 -0.4846 C( 236 CYS* 30) 4.65050092 +1 4.21413251 +1 -5.91374291 +1 -0.0338 C( 237 CYS* 30) 6.02775002 +1 4.29889109 +1 -5.20476345 +1 0.5442 O( 238 CYS* 30) 7.00236482 +1 4.85626249 +1 -5.69295390 +1 -0.5838 C( 239 CYS 30) 4.49550700 +1 2.83488660 +1 -6.54738343 +1 -0.3383 S( 240 CYS 30) 2.79063633 +1 2.71090717 +1 -7.14863287 +1 -0.0647 N( 241 GLN* 31) 6.06184693 +1 3.67607936 +1 -3.97252660 +1 -0.4934 C( 242 GLN* 31) 7.25499044 +1 3.72713997 +1 -3.10417691 +1 -0.0148 C( 243 GLN* 31) 7.30282162 +1 2.40383239 +1 -2.30881984 +1 0.5690 O( 244 GLN* 31) 6.38962131 +1 1.57626592 +1 -2.31902127 +1 -0.6519 C( 245 GLN 31) 7.17523816 +1 4.93080299 +1 -2.14126592 +1 -0.2557 C( 246 GLN 31) 7.71941270 +1 6.19808421 +1 -2.80220002 +1 -0.4158 C( 247 GLN 31) 7.27617315 +1 7.43899988 +1 -2.06822879 +1 0.6312 O( 248 GLN 31) 6.81971432 +1 7.43092357 +1 -0.91162068 +1 -0.6792 N( 249 GLN 31) 7.40397701 +1 8.63930121 +1 -2.72476042 +1 -0.5889 N( 250 THR* 32) 8.46569937 +1 2.21119614 +1 -1.60377859 +1 -0.4909 C( 251 THR* 32) 8.62972443 +1 1.07139647 +1 -0.69379551 +1 -0.1228 C( 252 THR* 32) 8.01257921 +1 1.42515237 +1 0.67792065 +1 0.5958 O( 253 THR* 32) 8.09992405 +1 2.54854931 +1 1.18227523 +1 -0.6549 C( 254 THR 32) 10.14238478 +1 0.74535835 +1 -0.48636182 +1 0.2306 O( 255 THR 32) 10.79241190 +1 1.98165586 +1 -0.15501399 +1 -0.6568 C( 256 THR 32) 10.78245563 +1 0.19452957 +1 -1.75116369 +1 -0.5344 N( 257 PHE* 33) 7.36380948 +1 0.39021348 +1 1.31310892 +1 -0.4806 C( 258 PHE* 33) 7.02588064 +1 0.43724839 +1 2.75363216 +1 -0.0237 C( 259 PHE* 33) 7.34493873 +1 -0.95977612 +1 3.32039842 +1 0.5863 O( 260 PHE* 33) 7.90145636 +1 -1.82486369 +1 2.61514920 +1 -0.7076 C( 261 PHE 33) 5.59307274 +1 0.91425394 +1 3.02541572 +1 -0.3415 C( 262 PHE 33) 4.50963619 +1 -0.07887360 +1 2.71823469 +1 0.0590 C( 263 PHE 33) 4.16001078 +1 -0.37007597 +1 1.39243186 +1 -0.2064 C( 264 PHE 33) 3.80667022 +1 -0.69300300 +1 3.76888557 +1 -0.1966 C( 265 PHE 33) 3.10264756 +1 -1.24204143 +1 1.11647167 +1 -0.1390 C( 266 PHE 33) 2.75259497 +1 -1.56364616 +1 3.49022313 +1 -0.1063 C( 267 PHE 33) 2.39460571 +1 -1.83405012 +1 2.16478049 +1 -0.2026 N( 268 VAL* 34) 7.02680166 +1 -1.20266504 +1 4.62508164 +1 -0.4636 C( 269 VAL* 34) 7.41934051 +1 -2.48250270 +1 5.25060617 +1 -0.0724 C( 270 VAL* 34) 6.15136089 +1 -2.99656043 +1 5.94943582 +1 0.5822 O( 271 VAL* 34) 5.69398926 +1 -2.49076748 +1 6.98390688 +1 -0.6737 C( 272 VAL 34) 8.57215517 +1 -2.33475150 +1 6.28242130 +1 0.0083 C( 273 VAL 34) 9.00412964 +1 -3.72992811 +1 6.73662003 +1 -0.5279 C( 274 VAL 34) 9.72707677 +1 -1.54464752 +1 5.67732387 +1 -0.4911 N( 275 TYR* 35) 5.48944627 +1 -4.02586699 +1 5.31562559 +1 -0.4603 C( 276 TYR* 35) 4.22655128 +1 -4.58464496 +1 5.83639852 +1 0.0177 C( 277 TYR* 35) 4.59107231 +1 -5.82498805 +1 6.68942469 +1 0.5388 O( 278 TYR* 35) 5.43234621 +1 -6.64888782 +1 6.36291814 +1 -0.5853 C( 279 TYR 35) 3.30535052 +1 -4.91776597 +1 4.64997848 +1 -0.3130 C( 280 TYR 35) 2.26646100 +1 -5.95120774 +1 4.95419784 +1 -0.1738 C( 281 TYR 35) 1.11283329 +1 -5.61696575 +1 5.69335747 +1 -0.0225 C( 282 TYR 35) 2.41521956 +1 -7.24603652 +1 4.43912210 +1 -0.0369 C( 283 TYR 35) 0.09958279 +1 -6.54810594 +1 5.87276616 +1 -0.3532 C( 284 TYR 35) 1.39358200 +1 -8.18300483 +1 4.57387270 +1 -0.4292 C( 285 TYR 35) 0.22896945 +1 -7.81864093 +1 5.27066196 +1 0.3960 O( 286 TYR 35) -0.82035498 +1 -8.66114031 +1 5.39611353 +1 -0.5495 N( 287 GLY* 36) 3.95289074 +1 -5.86955157 +1 7.92270257 +1 -0.4966 C( 288 GLY* 36) 4.29170130 +1 -6.90342210 +1 8.90730535 +1 -0.2655 C( 289 GLY* 36) 3.58360665 +1 -8.23997682 +1 8.77649766 +1 0.5731 O( 290 GLY* 36) 3.81107051 +1 -9.14107457 +1 9.58939022 +1 -0.6212 N( 291 GLY* 37) 2.65778673 +1 -8.42950623 +1 7.76170253 +1 -0.4441 C( 292 GLY* 37) 2.10403976 +1 -9.76773322 +1 7.50548741 +1 -0.2655 C( 293 GLY* 37) 0.61399281 +1 -9.89924734 +1 7.80245732 +1 0.6127 O( 294 GLY* 37) -0.00329827 +1 -10.85743414 +1 7.29719201 +1 -0.6853 N( 295 CYS* 38) -0.00345989 +1 -8.97643524 +1 8.60564456 +1 -0.4380 C( 296 CYS* 38) -1.39717237 +1 -9.16581573 +1 9.04263823 +1 -0.0360 C( 297 CYS* 38) -2.26559725 +1 -7.96745628 +1 8.58392450 +1 0.5588 O( 298 CYS* 38) -1.94774258 +1 -6.78311594 +1 8.75305783 +1 -0.6453 C( 299 CYS 38) -1.52028221 +1 -9.26845810 +1 10.56154256 +1 -0.3594 S( 300 CYS 38) -0.71293628 +1 -10.81642368 +1 11.06269115 +1 0.0507 N( 301 ARG* 39) -3.45757316 +1 -8.34267516 +1 8.01144834 +1 -0.4625 C( 302 ARG* 39) -4.53643823 +1 -7.40506056 +1 7.65043675 +1 -0.0613 C( 303 ARG* 39) -4.19294359 +1 -6.59336523 +1 6.38607066 +1 0.5442 O( 304 ARG* 39) -4.64173075 +1 -5.44753020 +1 6.21573121 +1 -0.6431 C( 305 ARG 39) -4.92249704 +1 -6.46205003 +1 8.80369282 +1 -0.2880 C( 306 ARG 39) -5.81110901 +1 -7.13471423 +1 9.84980111 +1 -0.2808 C( 307 ARG 39) -5.00784242 +1 -7.71247734 +1 11.02878245 +1 -0.1141 N( 308 ARG 39) -5.92808468 +1 -8.55649681 +1 11.84347312 +1 -0.4565 C( 309 ARG 39) -5.64014165 +1 -9.96480190 +1 11.92867211 +1 0.4630 N( 310 ARG 39) -5.30847600 +1 -10.59656995 +1 10.68387886 +1 -0.5983 N( 311 ARG 39) -5.67276487 +1 -10.51731517 +1 13.10516718 +1 -0.6204 N( 312 ALA* 40) -3.45869132 +1 -7.18957488 +1 5.39101495 +1 -0.4611 C( 313 ALA* 40) -3.06355083 +1 -6.43995543 +1 4.17005314 +1 0.0364 C( 314 ALA* 40) -4.30159998 +1 -5.72060344 +1 3.58129493 +1 0.5775 O( 315 ALA* 40) -5.32636458 +1 -6.31372195 +1 3.24618165 +1 -0.6126 C( 316 ALA 40) -2.54803250 +1 -7.39891925 +1 3.10336153 +1 -0.5481 N( 317 LYS* 41) -4.14406404 +1 -4.36735343 +1 3.33361564 +1 -0.4731 C( 318 LYS* 41) -5.23612544 +1 -3.59687393 +1 2.70890016 +1 -0.0266 C( 319 LYS* 41) -4.93362457 +1 -3.55014389 +1 1.19139965 +1 0.5646 O( 320 LYS* 41) -4.02688715 +1 -4.19075643 +1 0.66436185 +1 -0.6177 C( 321 LYS 41) -5.38305548 +1 -2.19594050 +1 3.32433548 +1 -0.3107 C( 322 LYS 41) -5.65275404 +1 -2.21085927 +1 4.83960486 +1 -0.1986 C( 323 LYS 41) -6.32369884 +1 -0.90468913 +1 5.27828289 +1 -0.3261 C( 324 LYS 41) -6.56320597 +1 -0.80498087 +1 6.79172369 +1 -0.1480 N( 325 LYS 41) -7.65170969 +1 -1.66726802 +1 7.32716351 +1 -0.5759 N( 326 ARG* 42) -5.72645799 +1 -2.72980536 +1 0.38813997 +1 -0.5025 C( 327 ARG* 42) -5.59022072 +1 -2.81832567 +1 -1.08548850 +1 -0.0455 C( 328 ARG* 42) -4.34382169 +1 -2.04156396 +1 -1.56951261 +1 0.5921 O( 329 ARG* 42) -3.65256224 +1 -2.51704584 +1 -2.48190348 +1 -0.6646 C( 330 ARG 42) -6.84651521 +1 -2.30703530 +1 -1.80249887 +1 -0.2861 C( 331 ARG 42) -8.03020347 +1 -3.26638069 +1 -1.64470217 +1 -0.2897 C( 332 ARG 42) -9.33310911 +1 -2.68042352 +1 -2.21140120 +1 -0.0650 N( 333 ARG 42) -9.94523450 +1 -1.73323612 +1 -1.23360495 +1 -0.5538 C( 334 ARG 42) -10.94050060 +1 -0.79504303 +1 -1.64192022 +1 0.4991 N( 335 ARG 42) -11.68136839 +1 -1.11384614 +1 -2.81756684 +1 -0.5389 N( 336 ARG 42) -11.21956323 +1 0.32203426 +1 -1.01241070 +1 -0.7209 N( 337 ASN* 43) -3.98904479 +1 -0.86550904 +1 -0.94668678 +1 -0.4799 C( 338 ASN* 43) -2.77380864 +1 -0.09716258 +1 -1.31473459 +1 0.0299 C( 339 ASN* 43) -1.53458947 +1 -0.78599728 +1 -0.67707105 +1 0.5854 O( 340 ASN* 43) -0.84052905 +1 -0.27861068 +1 0.19628194 +1 -0.6083 C( 341 ASN 43) -2.87086589 +1 1.33995199 +1 -0.79710135 +1 -0.4727 C( 342 ASN 43) -1.85370188 +1 2.22038067 +1 -1.47972380 +1 0.6225 O( 343 ASN 43) -1.27381711 +1 1.84152528 +1 -2.51246846 +1 -0.6655 N( 344 ASN 43) -1.57438985 +1 3.44265340 +1 -0.93356425 +1 -0.5529 N( 345 ASN* 44) -1.24097451 +1 -2.02444950 +1 -1.21936717 +1 -0.5168 C( 346 ASN* 44) -0.24470289 +1 -2.94358390 +1 -0.62949117 +1 0.0227 C( 347 ASN* 44) 0.09212096 +1 -3.87609315 +1 -1.81622671 +1 0.6052 O( 348 ASN* 44) -0.74732617 +1 -4.66631583 +1 -2.25949421 +1 -0.6543 C( 349 ASN 44) -0.84088481 +1 -3.72281983 +1 0.55277130 +1 -0.4401 C( 350 ASN 44) 0.07285036 +1 -4.81194540 +1 1.05023781 +1 0.6500 O( 351 ASN 44) 0.66543831 +1 -5.57554034 +1 0.26061672 +1 -0.7054 N( 352 ASN 44) 0.24187446 +1 -4.96084347 +1 2.39822965 +1 -0.5854 N( 353 PHE* 45) 1.33265181 +1 -3.72808890 +1 -2.39159333 +1 -0.4313 C( 354 PHE* 45) 1.58225640 +1 -4.26200042 +1 -3.74351608 +1 -0.0758 C( 355 PHE* 45) 2.82479254 +1 -5.16629390 +1 -3.67924658 +1 0.5850 O( 356 PHE* 45) 3.79177130 +1 -4.97238569 +1 -2.94543585 +1 -0.6259 C( 357 PHE 45) 1.83379996 +1 -3.13191775 +1 -4.76212859 +1 -0.3278 C( 358 PHE 45) 0.55036036 +1 -2.40419193 +1 -5.06454167 +1 0.0574 C( 359 PHE 45) -0.26892158 +1 -2.84133879 +1 -6.11730666 +1 -0.2138 C( 360 PHE 45) 0.15586350 +1 -1.30950343 +1 -4.28535591 +1 -0.2249 C( 361 PHE 45) -1.47375444 +1 -2.18798562 +1 -6.38618674 +1 -0.1240 C( 362 PHE 45) -1.05220210 +1 -0.65898827 +1 -4.55589082 +1 -0.0630 C( 363 PHE 45) -1.87132914 +1 -1.10142583 +1 -5.59936477 +1 -0.1893 N( 364 LYS* 46) 2.78680573 +1 -6.20961606 +1 -4.58734600 +1 -0.5067 C( 365 LYS* 46) 3.83072578 +1 -7.25077735 +1 -4.61951328 +1 -0.0274 C( 366 LYS* 46) 4.60895014 +1 -7.13438091 +1 -5.95227328 +1 0.5452 O( 367 LYS* 46) 5.83622285 +1 -7.20178426 +1 -5.95789693 +1 -0.6048 C( 368 LYS 46) 3.23103957 +1 -8.65286022 +1 -4.40584400 +1 -0.2979 C( 369 LYS 46) 2.38682017 +1 -8.68220423 +1 -3.12155083 +1 -0.2421 C( 370 LYS 46) 1.94315399 +1 -10.09229924 +1 -2.72075742 +1 -0.2785 C( 371 LYS 46) 0.91611318 +1 -10.02778967 +1 -1.57824528 +1 -0.1857 N( 372 LYS 46) 1.23181339 +1 -11.02336702 +1 -0.48460096 +1 -0.1995 N( 373 SER* 47) 3.90031105 +1 -6.95762709 +1 -7.13597350 +1 -0.4653 C( 374 SER* 47) 4.63361125 +1 -6.57189714 +1 -8.36013390 +1 -0.0975 C( 375 SER* 47) 4.48045926 +1 -5.04371894 +1 -8.54785732 +1 0.5888 O( 376 SER* 47) 3.38145868 +1 -4.49224149 +1 -8.62930853 +1 -0.6479 C( 377 SER 47) 4.09872244 +1 -7.32031651 +1 -9.60286309 +1 -0.0055 O( 378 SER 47) 3.69891463 +1 -6.38200688 +1 -10.60788436 +1 -0.5930 N( 379 ALA* 48) 5.66079512 +1 -4.33310466 +1 -8.60402408 +1 -0.4960 C( 380 ALA* 48) 5.68008483 +1 -2.85902146 +1 -8.77312184 +1 0.0323 C( 381 ALA* 48) 4.81070949 +1 -2.41750759 +1 -9.97861042 +1 0.5521 O( 382 ALA* 48) 4.05333141 +1 -1.45195455 +1 -9.85564668 +1 -0.6506 C( 383 ALA 48) 7.10737535 +1 -2.36069204 +1 -8.96153283 +1 -0.5073 N( 384 GLU* 49) 4.93910751 +1 -3.12787860 +1 -11.14913281 +1 -0.4804 C( 385 GLU* 49) 4.03484515 +1 -2.96928555 +1 -12.31674584 +1 -0.0100 C( 386 GLU* 49) 2.56046575 +1 -2.74143999 +1 -11.90296906 +1 0.5793 O( 387 GLU* 49) 1.91098570 +1 -1.82160849 +1 -12.38283313 +1 -0.6083 C( 388 GLU 49) 4.15712494 +1 -4.23256246 +1 -13.18732408 +1 -0.2912 C( 389 GLU 49) 3.19969907 +1 -4.25196799 +1 -14.37564977 +1 -0.3966 C( 390 GLU 49) 3.09899471 +1 -5.63992480 +1 -14.92305851 +1 0.7306 O( 391 GLU 49) 3.06986755 +1 -6.70620735 +1 -14.32654644 +1 -0.6312 O( 392 GLU 49) 3.10035668 +1 -5.64041674 +1 -16.28938056 +1 -0.5119 N( 393 ASP* 50) 1.99113507 +1 -3.66761923 +1 -11.04318696 +1 -0.4983 C( 394 ASP* 50) 0.59879015 +1 -3.53055222 +1 -10.56160450 +1 0.0314 C( 395 ASP* 50) 0.36893055 +1 -2.20102235 +1 -9.80178002 +1 0.5511 O( 396 ASP* 50) -0.70389574 +1 -1.60337885 +1 -9.91667128 +1 -0.6349 C( 397 ASP 50) 0.23539480 +1 -4.69524081 +1 -9.63365801 +1 -0.4676 C( 398 ASP 50) -0.01597063 +1 -5.95907777 +1 -10.40821724 +1 0.7114 O( 399 ASP 50) -1.10831338 +1 -6.42799219 +1 -10.68652293 +1 -0.5811 O( 400 ASP 50) 1.11276442 +1 -6.57424836 +1 -10.78740818 +1 -0.6425 N( 401 CYS* 51) 1.36149221 +1 -1.72196011 +1 -8.98113983 +1 -0.4461 C( 402 CYS* 51) 1.18453273 +1 -0.45244874 +1 -8.23237432 +1 -0.0342 C( 403 CYS* 51) 1.09709015 +1 0.78145458 +1 -9.16427575 +1 0.5926 O( 404 CYS* 51) 0.18243341 +1 1.58860353 +1 -9.06071457 +1 -0.5917 C( 405 CYS 51) 2.33726925 +1 -0.30746785 +1 -7.24363057 +1 -0.3316 S( 406 CYS 51) 2.01404176 +1 1.09609988 +1 -6.15233003 +1 -0.0230 N( 407 LEU* 52) 2.06988202 +1 0.92163633 +1 -10.14112141 +1 -0.5005 C( 408 LEU* 52) 2.07152856 +1 2.13069401 +1 -11.00082746 +1 -0.0059 C( 409 LEU* 52) 0.88236903 +1 2.07036877 +1 -11.99487006 +1 0.5512 O( 410 LEU* 52) 0.12750040 +1 3.02081294 +1 -12.15645658 +1 -0.5976 C( 411 LEU 52) 3.38843795 +1 2.27706000 +1 -11.77127336 +1 -0.3507 C( 412 LEU 52) 4.53090398 +1 2.84867908 +1 -10.90184085 +1 0.0320 C( 413 LEU 52) 5.87038078 +1 2.68083405 +1 -11.63030243 +1 -0.5014 C( 414 LEU 52) 4.28631560 +1 4.32356894 +1 -10.56236847 +1 -0.5153 N( 415 UNK* 53) 0.72868231 +1 0.88757143 +1 -12.69794677 +1 -0.4920 C( 416 UNK* 53) -0.38671134 +1 0.64808189 +1 -13.64347891 +1 0.0023 C( 417 UNK* 53) -1.76627192 +1 0.80355438 +1 -12.96286319 +1 0.5739 O( 418 UNK* 53) -2.67415362 +1 1.42418391 +1 -13.53112045 +1 -0.6611 C( 419 UNK 53) -0.21803508 +1 -0.76426124 +1 -14.22751383 +1 -0.3247 C( 420 UNK 53) -1.42846641 +1 -1.30333107 +1 -14.99255687 +1 -0.2757 C( 421 UNK 53) -1.72780278 +1 -2.76662317 +1 -14.63268934 +1 -0.1114 N( 422 UNK 53) -0.52843496 +1 -3.61641472 +1 -14.88313850 +1 -0.4565 C( 423 UNK 53) -0.62071118 +1 -5.01478284 +1 -14.86866737 +1 0.4463 N( 424 UNK 53) -1.78295113 +1 -5.57541765 +1 -14.16197682 +1 -0.2606 N( 425 UNK 53) 0.31621577 +1 -5.73907046 +1 -15.43158083 +1 -0.6794 N( 426 THR* 54) -1.96704031 +1 0.22955926 +1 -11.73071352 +1 -0.4518 C( 427 THR* 54) -3.29029597 +1 0.27629731 +1 -11.07329689 +1 -0.1283 C( 428 THR* 54) -3.59277245 +1 1.67009248 +1 -10.48410316 +1 0.5885 O( 429 THR* 54) -4.75382492 +1 2.06015283 +1 -10.40409578 +1 -0.5936 C( 430 THR 54) -3.37114125 +1 -0.79474801 +1 -9.94004960 +1 0.2337 O( 431 THR 54) -3.19147751 +1 -2.09271804 +1 -10.53589107 +1 -0.6302 C( 432 THR 54) -4.74466086 +1 -0.86312258 +1 -9.29562610 +1 -0.5259 N( 433 CYS* 55) -2.53081782 +1 2.46119049 +1 -10.07104806 +1 -0.4869 C( 434 CYS* 55) -2.78611061 +1 3.63653225 +1 -9.21833906 +1 -0.0194 C( 435 CYS* 55) -2.41542874 +1 5.00542907 +1 -9.84340962 +1 0.5491 O( 436 CYS* 55) -3.13771371 +1 5.95753717 +1 -9.55579728 +1 -0.6066 C( 437 CYS 55) -2.03318642 +1 3.50346529 +1 -7.89975389 +1 -0.4128 S( 438 CYS 55) -2.85248648 +1 2.34119611 +1 -6.79875667 +1 -0.0115 N( 439 GLY* 56) -1.31153820 +1 5.15863433 +1 -10.65214143 +1 -0.4488 C( 440 GLY* 56) -0.83023758 +1 6.51242118 +1 -10.98230824 +1 -0.2329 C( 441 GLY* 56) -1.65055175 +1 7.30513673 +1 -11.99960733 +1 0.6044 O( 442 GLY* 56) -1.47611740 +1 8.52407092 +1 -12.08136435 +1 -0.6616 N( 443 GLY* 57) -2.50088056 +1 6.64479386 +1 -12.86902684 +1 -0.4210 C( 444 GLY* 57) -3.42001100 +1 7.43164920 +1 -13.70826950 +1 -0.2593 C( 445 GLY* 57) -4.46265347 +1 8.17220616 +1 -12.86950524 +1 0.5841 O( 446 GLY* 57) -4.65423622 +1 7.92140987 +1 -11.67534956 +1 -0.6651 N( 447 ALA* 58) -5.17874139 +1 9.14079728 +1 -13.53333249 +1 -0.4956 C( 448 ALA* 58) -6.03147572 +1 10.09900348 +1 -12.79685864 +1 -0.0032 C( 449 ALA* 58) -7.21910128 +1 9.38749428 +1 -12.11421950 +1 0.6853 O( 450 ALA* 58) -7.74921186 +1 8.35011152 +1 -12.59905408 +1 -0.7606 C( 451 ALA 58) -6.55853848 +1 11.17712266 +1 -13.73454757 +1 -0.5187 O( 452 ALA 58) -7.65399398 +1 9.85953020 +1 -11.01699159 +1 -0.7630 S( 453 SO4 59) -8.36711395 +1 0.25811511 +1 1.98564808 +1 0.0000 O( 454 SO4 59) -8.41131232 +1 -1.01686450 +1 2.76764881 +1 0.0000 O( 455 SO4 59) -7.23477652 +1 1.19003162 +1 2.23902954 +1 0.0000 O( 456 SO4 59) -9.67135029 +1 0.84394464 +1 1.61968867 +1 0.0000 O( 457 SO4 59) -7.86181554 +1 -0.42484199 +1 0.50789447 +1 -0.9105 S( 458 SO4 60) 0.30653533 +1 -11.52840095 +1 3.04479788 +1 0.0000 O( 459 SO4 60) -0.73708206 +1 -10.88071294 +1 3.96450958 +1 0.0000 O( 460 SO4 60) 0.95172641 +1 -10.45633698 +1 2.15760938 +1 0.0000 O( 461 SO4 60) -0.24571002 +1 -12.57283183 +1 2.16595876 +1 0.0000 O( 462 SO4 60) 1.41264282 +1 -12.04608655 +1 3.96302340 +1 0.0000 S( 463 SO4 61) -14.24798956 +1 2.13534919 +1 -2.86460614 +1 0.0000 O( 464 SO4 61) -14.64389821 +1 2.08733632 +1 -1.48845350 +1 -0.8711 O( 465 SO4 61) -12.93815033 +1 2.67994077 +1 -3.22793757 +1 -0.9962 O( 466 SO4 61) -15.46654386 +1 2.75940874 +1 -3.75138638 +1 -0.7597 O( 467 SO4 61) -14.20737472 +1 0.57392611 +1 -3.41782006 +1 -0.8043 S( 468 SO4 62) 5.12403549 +1 -12.17347294 +1 13.18372552 +1 0.0000 O( 469 SO4 62) 4.81751794 +1 -13.42468910 +1 14.21221287 +1 -0.7906 O( 470 SO4 62) 6.28156601 +1 -12.63612398 +1 12.37123181 +1 0.0000 S( 471 SO4 63) -12.99893195 +1 4.25159288 +1 -7.29326965 +1 0.0000 O( 472 SO4 63) -12.12321551 +1 3.72601303 +1 -6.17274154 +1 0.0000 O( 473 SO4 63) -13.45954523 +1 5.64459529 +1 -7.01382925 +1 0.0000 S( 474 SO4 64) -3.35175836 +1 -12.44566532 +1 8.67892884 +1 0.0000 O( 475 SO4 64) -4.63017761 +1 -12.87367207 +1 9.20609869 +1 -0.9391 O( 476 SO4 64) -3.33883839 +1 -11.15671986 +1 7.91190051 +1 0.0000 O( 477 SO4 64) -2.49454419 +1 -13.41233112 +1 7.96213105 +1 0.0000 O( 478 SO4 64) -2.46764263 +1 -12.03874278 +1 10.07466176 +1 -0.8050 S( 479 SO4 65) -3.26951547 +1 12.27767324 +1 -10.53089299 +1 0.0000 O( 480 SO4 65) -2.31291007 +1 12.36697535 +1 -9.39070597 +1 0.0000 O( 481 SO4 65) -4.74204516 +1 12.46707326 +1 -10.26231196 +1 0.0000 O( 482 SO4 65) -2.86267683 +1 11.64058597 +1 -11.96880287 +1 -0.8276 O( 483 SO4 65) -2.95997062 +1 13.82112883 +1 -11.16051508 +1 -0.8313 S( 484 SO4 66) 0.90184054 +1 1.08057261 +1 10.42219081 +1 0.0000 O( 485 SO4 66) 0.23401925 +1 2.34848272 +1 10.53234519 +1 -0.8905 O( 486 SO4 66) 1.71975496 +1 0.89261940 +1 9.19634205 +1 0.0000 O( 487 SO4 66) 0.09715212 +1 -0.14910723 +1 10.74778305 +1 0.0000 O( 488 SO4 66) 2.06184199 +1 0.92066237 +1 11.64867196 +1 -0.8681 C( 489 C ) -7.78771782 +1 -5.65040765 +1 5.05402133 +1 -0.0348 O( 490 O ) -8.17426830 +1 -4.39008556 +1 4.47161008 +1 -0.6204 C( 491 C ) -7.97878360 +1 -5.60886474 +1 6.56797771 +1 -0.0622 O( 492 O ) -7.07920563 +1 -4.64994303 +1 7.15517034 +1 -0.6360 C( 493 C ) -5.24279412 +1 13.37189786 +1 -5.54506786 +1 -0.0186 O( 494 O ) -5.98208046 +1 12.42109156 +1 -4.75877665 +1 -0.5842 C( 495 C ) -3.76572517 +1 12.96555238 +1 -5.59411308 +1 -0.0457 O( 496 O ) -3.13925398 +1 13.98208101 +1 -6.39559556 +1 -0.6365 O( 497 HOH 67) -0.96675747 +1 -0.90922038 +1 2.58462804 +1 -0.7348 O( 498 HOH 68) -2.88918749 +1 0.90122762 +1 2.30049434 +1 -0.7037 O( 499 HOH 69) -9.65405454 +1 5.48407945 +1 0.19947916 +1 -0.7036 O( 500 HOH 70) -1.43834180 +1 -3.30556583 +1 3.85265364 +1 -0.7203 O( 501 HOH 71) 0.44683230 +1 -6.64149654 +1 10.04796204 +1 -0.7231 O( 502 HOH 72) -5.72893259 +1 0.96281257 +1 0.25396369 +1 -0.7258 O( 503 HOH 73) 6.42807654 +1 -5.44835211 +1 -11.80532799 +1 -0.7017 O( 504 HOH 74) -10.83064694 +1 5.28322998 +1 3.75803901 +1 -0.6846 O( 505 HOH 75) 9.56730448 +1 -8.14631017 +1 0.74195954 +1 -0.6920 O( 506 HOH 76) 0.95807831 +1 -6.06558677 +1 -6.70435333 +1 -0.6876 O( 507 HOH 77) -2.73418805 +1 10.15261067 +1 0.87575282 +1 -0.6764 O( 508 HOH 78) -1.33766038 +1 11.07002909 +1 -7.48571760 +1 -0.7081 O( 509 HOH 79) -3.98624553 +1 1.40000201 +1 4.49447734 +1 -0.7074 O( 510 HOH 80) -3.14566139 +1 -5.27905306 +1 -2.42268590 +1 -0.6536 O( 511 HOH 81) -10.71933199 +1 1.94076289 +1 -4.11913891 +1 -0.6868 O( 512 HOH 82) 6.62438418 +1 -8.03624592 +1 -0.34409582 +1 -0.6801 O( 513 HOH 83) 10.54360778 +1 3.96941925 +1 -1.73022396 +1 -0.6694 O( 514 HOH 84) 4.97357437 +1 11.98476338 +1 0.72461974 +1 -0.7152 O( 515 HOH 85) 1.82900041 +1 4.39976472 +1 6.90067306 +1 -0.7060 O( 516 HOH 86) 9.20149784 +1 -11.78278167 +1 10.91326271 +1 -0.6774 O( 517 HOH 87) -5.11137775 +1 -4.81653971 +1 12.87398273 +1 -0.7057 O( 518 HOH 88) -3.66795756 +1 -10.01112241 +1 5.21544334 +1 -0.6924 O( 519 HOH 89) -9.09811723 +1 -3.29778561 +1 1.43365396 +1 -0.6517 O( 520 HOH 90) 11.00979191 +1 -10.40749493 +1 9.51174850 +1 -0.6769 O( 521 HOH 91) 9.87935032 +1 4.31369231 +1 0.74067669 +1 -0.6975 O( 522 HOH 92) -6.02990990 +1 -8.90771461 +1 4.18193795 +1 -0.6760 O( 523 HOH 93) 2.60285293 +1 11.49939317 +1 1.32055523 +1 -0.6973 O( 524 HOH 94) -2.43644126 +1 -4.13702979 +1 -11.72459854 +1 -0.7107 O( 525 HOH 95) 1.32721559 +1 -8.29243986 +1 -12.61245576 +1 -0.5811 O( 526 HOH 96) 7.70714216 +1 -6.14965342 +1 -7.88475506 +1 -0.6821 O( 527 HOH 97) -3.82680149 +1 4.07114779 +1 -12.76403846 +1 -0.6957 O( 528 HOH 98) -7.28639922 +1 5.71054991 +1 -12.52599754 +1 -0.7239 O( 529 HOH 99) -0.86979561 +1 -5.62311576 +1 -5.24523872 +1 -0.7382 O( 530 HOH 100) 7.03629954 +1 11.35766327 +1 -2.03840893 +1 -0.7296 O( 531 HOH 101) -6.60039963 +1 2.10782629 +1 4.65670432 +1 -0.6871 O( 532 HOH 102) 7.93311161 +1 1.20848576 +1 5.90253142 +1 -0.7267 O( 533 HOH 103) -3.18697173 +1 -4.07625963 +1 -4.71733564 +1 -0.7028 O( 534 HOH 104) -9.39765245 +1 2.98309308 +1 0.29354940 +1 -0.6734 O( 535 HOH 105) -12.09763652 +1 5.27806294 +1 0.07259549 +1 -0.6460 O( 536 O ) -9.51095509 +1 -1.50096042 +1 4.93204260 +1 -0.5651 O( 537 HOH 106) -1.00955068 +1 -7.75194848 +1 -0.68723438 +1 -0.7033 O( 538 HOH 107) 3.99381560 +1 -4.18494730 +1 11.34125926 +1 -0.6979 O( 539 HOH 108) -0.41691262 +1 -7.12496266 +1 -3.04749308 +1 -0.7013 O( 540 HOH 109) 2.98403775 +1 2.19751618 +1 7.54837549 +1 -0.6971 O( 541 HOH 110) 4.81494812 +1 -7.49144095 +1 -12.55295651 +1 -0.6619 O( 542 HOH 111) 7.72839748 +1 5.98365872 +1 1.04253777 +1 -0.6926 O( 543 HOH 112) 9.81625873 +1 3.65043066 +1 4.55635516 +1 -0.7325 O( 544 HOH 113) 12.39527209 +1 2.30072352 +1 1.89422087 +1 -0.7051 O( 545 HOH 114) -0.64354825 +1 10.75672807 +1 -12.58704124 +1 -0.5796 O( 546 HOH 115) -2.69755541 +1 -4.17524658 +1 -9.13629658 +1 -0.7132 O( 547 HOH 116) -7.40954527 +1 1.99864300 +1 8.36147220 +1 -0.7214 O( 548 HOH 117) -6.90200241 +1 -4.02404095 +1 9.62425250 +1 -0.7102 O( 549 HOH 118) 6.66456327 +1 11.91529619 +1 -6.51198182 +1 -0.6729 O( 550 HOH 119) 5.76599793 +1 -10.33795326 +1 0.36315732 +1 -0.7189 O( 551 HOH 120) -5.46396927 +1 4.74667494 +1 -11.05701601 +1 -0.6833 O( 552 HOH 121) -3.62671351 +1 1.62092212 +1 -15.78925507 +1 -0.6863 O( 553 HOH 122) -0.55345760 +1 4.04171707 +1 8.03616991 +1 -0.6958 O( 554 HOH 123) -2.94794160 +1 -0.19035302 +1 -17.56605287 +1 -0.6698 O( 555 HOH 124) 1.58420932 +1 -8.09559937 +1 17.77510889 +1 -0.6558 O( 556 HOH 125) -11.96719123 +1 0.48769131 +1 2.35080332 +1 -0.6565 O( 557 HOH 126) -9.98116672 +1 10.10686904 +1 -5.25218709 +1 -0.7046 O( 558 HOH 127) -7.25962825 +1 11.11209724 +1 -8.45338147 +1 -0.7157 O( 559 O ) 6.10849679 +1 -12.86761649 +1 9.92771720 +1 -0.5819 O( 560 HOH 128) 12.20833357 +1 0.60490064 +1 4.01949077 +1 -0.7024 O( 561 HOH 129) 1.86663186 +1 -10.00665559 +1 19.67340085 +1 -0.6638 O( 562 HOH 130) -9.09213315 +1 7.88832520 +1 -5.81864371 +1 -0.6972 O( 563 HOH 131) -11.36588925 +1 3.26043524 +1 -1.14431948 +1 -0.7284 O( 564 HOH 132) -1.78054957 +1 -1.30156653 +1 11.82910757 +1 -0.6915 O( 565 HOH 133) 1.07358630 +1 -1.10954522 +1 12.96352229 +1 -0.5641 O( 566 HOH 134) -7.08725169 +1 -8.51275262 +1 6.53916724 +1 -0.7186 O( 567 HOH 135) -3.02688403 +1 -5.24508375 +1 11.32032919 +1 -0.7219 O( 568 HOH 136) -10.22507107 +1 -3.50732309 +1 3.63781055 +1 -0.6697 O( 569 HOH 137) -14.44711853 +1 4.67067542 +1 -2.82700679 +1 -0.6243 O( 570 O ) -14.09813044 +1 6.42592355 +1 -1.03973575 +1 -0.4843 O( 571 HOH 138) 1.07539389 +1 -13.06374113 +1 6.25225812 +1 -0.7047 O( 572 HOH 139) 8.00639696 +1 -4.52348320 +1 9.68594723 +1 -0.7008 O( 573 HOH 140) 6.40530635 +1 -1.01496951 +1 10.13202911 +1 -0.6991 O( 574 HOH 141) 5.59844539 +1 0.23062856 +1 6.51916368 +1 -0.7068 O( 575 HOH 142) 4.10659205 +1 -0.70064710 +1 11.45712307 +1 -0.7065 O( 576 HOH 143) 2.30630302 +1 -12.60552759 +1 8.38815524 +1 -0.6714 O( 577 HOH 144) 4.52326783 +1 2.44255825 +1 5.63217900 +1 -0.6787 O( 578 HOH 145) 10.45715291 +1 -0.80981816 +1 2.27768352 +1 -0.7267 O( 579 HOH 146) 8.63977746 +1 -1.65066137 +1 9.39331696 +1 -0.7166 O( 580 HOH 147) 7.50854906 +1 4.27445122 +1 3.24430836 +1 -0.7002 O( 581 HOH 148) -0.32280815 +1 9.97251049 +1 -0.12894281 +1 -0.7377 O( 582 HOH 149) 5.28779894 +1 13.19498004 +1 -1.51877964 +1 -0.7115 O( 583 HOH 150) 4.47148579 +1 15.13858148 +1 -3.50170932 +1 -0.6928 O( 584 HOH 151) 0.68634723 +1 6.46142659 +1 6.32112796 +1 -0.6888 O( 585 HOH 152) -2.42301507 +1 2.31271828 +1 6.98954896 +1 -0.6961 O( 586 HOH 153) -5.24097535 +1 -2.31363024 +1 11.78750635 +1 -0.6637 O( 587 HOH 154) -0.60563079 +1 13.30841057 +1 -6.33895537 +1 -0.6727 O( 588 HOH 155) -11.09814818 +1 2.60898594 +1 4.18097290 +1 -0.7113 O( 589 HOH 156) 3.77508636 +1 -13.65689449 +1 10.35531494 +1 -0.5869 O( 590 HOH 157) -11.45567067 +1 6.71572282 +1 -9.40921869 +1 -0.7264 O( 591 HOH 158) -13.07822720 +1 8.17302088 +1 -6.30436807 +1 -0.7054 O( 592 HOH 159) -9.25456148 +1 9.46998634 +1 -7.84150857 +1 -0.7319 O( 593 HOH 160) -14.89081452 +1 7.73801881 +1 -8.14647529 +1 -0.6621 O( 594 HOH 161) -13.32188802 +1 8.25305070 +1 -10.20148323 +1 -0.6371 O( 595 HOH 162) -11.73620370 +1 8.94535870 +1 -8.39962854 +1 -0.7469 O( 596 HOH 163) -7.75385190 +1 11.07731206 +1 -5.90414004 +1 -0.7194 O( 597 HOH 164) -3.78897731 +1 14.23505969 +1 -8.71379656 +1 -0.6913 O( 598 UNK 53) -0.83501652 +1 -7.36486772 +1 -13.01665292 +1 -0.5295 O( 599 HOH 165) 8.21570655 +1 -10.54862010 +1 1.46849151 +1 -0.6645 O( 600 HOH 166) 7.80488694 +1 -14.13172248 +1 11.23229323 +1 -0.5889 O( 601 HOH 167) 1.31814906 +1 9.23466710 +1 1.85611799 +1 -0.7010 O( 602 UNK 53) -1.76835060 +1 -6.90385946 +1 -14.04069329 +1 0.0038 O( 603 HOH 168) 1.63620117 +1 -3.22056907 +1 -16.76043889 +1 -0.6621 O( 604 HOH 169) 0.02874177 +1 7.73699256 +1 3.82897729 +1 -0.6909 O( 605 HOH 170) -11.45862495 +1 -2.10233741 +1 1.82922881 +1 -0.6554 O( 606 HOH 171) -5.18453030 +1 3.68441718 +1 -15.16110952 +1 -0.6901 O( 607 HOH 172) -7.55989211 +1 -1.79219690 +1 10.73726756 +1 -0.6794 O( 608 HOH 173) 0.19117649 +1 7.53698299 +1 0.37932419 +1 -0.7299 O( 609 HOH 174) -1.71966831 +1 7.02227590 +1 -1.06383502 +1 -0.7053 O( 610 HOH 175) 10.31865736 +1 -9.77320450 +1 11.79040180 +1 -0.6932 O( 611 HOH 176) 5.99970684 +1 -4.71094304 +1 13.08276066 +1 -0.7066 O( 612 HOH 177) -4.27273447 +1 -3.68949260 +1 -7.26239776 +1 -0.6807 O( 613 HOH 178) 2.17340442 +1 -13.24097593 +1 -1.52261513 +1 -0.6758 O( 614 HOH 179) 3.70237709 +1 -12.10175920 +1 0.31471588 +1 -0.7287 O( 615 HOH 180) -1.25926283 +1 -14.10191099 +1 6.07868315 +1 -0.5218 O( 616 HOH 181) 3.86478696 +1 -12.08222145 +1 2.99153162 +1 -0.7257 O( 617 O ) -2.02980620 +1 -11.75560453 +1 5.96627747 +1 -0.5708 O( 618 HOH 182) -1.79513563 +1 8.12338601 +1 2.18450313 +1 -0.7042 O( 619 HOH 183) 0.21260714 +1 -13.56543183 +1 -0.02206267 +1 -0.6920 O( 620 HOH 184) 5.63666167 +1 -3.52791263 +1 9.38758929 +1 -0.7381 O( 621 HOH 185) 7.01664027 +1 -3.05714638 +1 11.58731762 +1 -0.6761 O( 622 HOH 186) 8.92844483 +1 -7.27798522 +1 19.48937731 +1 -0.6432 O( 623 HOH 187) -5.28451441 +1 6.26161608 +1 -15.73013855 +1 -0.7158 O( 624 HOH 188) -8.11260460 +1 8.93639791 +1 -15.61835614 +1 -0.6630 O( 625 HOH 189) -5.44686171 +1 8.94480898 +1 -16.24954747 +1 -0.6836 O( 626 HOH 190) -4.44402693 +1 -0.81739503 +1 -15.55870602 +1 -0.6744 O( 627 HOH 191) -9.62713251 +1 12.47570563 +1 -4.97707154 +1 -0.6292 O( 628 HOH 192) 11.47367269 +1 4.65672167 +1 2.89732970 +1 -0.6766 O( 629 HOH 193) 6.86612935 +1 3.58881188 +1 5.84210215 +1 -0.7144 O( 630 HOH 194) -6.28257576 +1 13.48007256 +1 -8.57593097 +1 -0.6410 O( 631 HOH 195) -13.88985957 +1 1.96337640 +1 -5.37877357 +1 -0.7802 O( 632 HOH 196) -14.87468964 +1 6.10006916 +1 -4.71052135 +1 -0.6882 O( 633 HOH 197) -3.12549428 +1 -3.10518347 +1 12.78560614 +1 -0.6828 O( 634 HOH 198) 14.29698791 +1 0.76717069 +1 1.20613685 +1 -0.6549 O( 635 HOH 199) 9.66027817 +1 1.15050459 +1 3.97013471 +1 -0.7900 O( 636 HOH 200) -11.07995389 +1 1.21097959 +1 6.35053233 +1 -0.7075 O( 637 HOH 201) 9.03689750 +1 3.11853859 +1 7.12856331 +1 -0.7030 O( 638 HOH 202) 10.17420946 +1 1.32028735 +1 8.35447133 +1 -0.7107 O( 639 HOH 203) 11.91914902 +1 0.29378142 +1 6.67015801 +1 -0.7328 O( 640 HOH 204) 7.60839981 +1 0.27533329 +1 8.21003935 +1 -0.7123 O( 641 HOH 205) 4.55753486 +1 -10.75400023 +1 20.20687275 +1 -0.6835 O( 642 HOH 206) -8.73666993 +1 0.07564033 +1 9.49612621 +1 -0.6869 O( 643 HOH 207) -7.21179359 +1 -3.86566362 +1 12.14165021 +1 -0.6716 O( 644 HOH 208) -11.85417481 +1 -0.66837893 +1 4.67609638 +1 -0.6421 O( 645 HOH 209) -2.75827976 +1 -6.22405955 +1 0.08510188 +1 -0.7218 O( 646 HOH 210) -12.10642932 +1 7.54032329 +1 2.85577960 +1 -0.7011 O( 647 HOH 211) 3.73689087 +1 -4.55877046 +1 14.20552614 +1 -0.6673 O( 648 HOH 212) 3.59280747 +1 -11.67753585 +1 15.63768032 +1 -0.6956 O( 649 HOH 213) 3.15667208 +1 -9.30996683 +1 16.15993901 +1 -0.7430 O( 650 HOH 214) 3.29554078 +1 -11.23583348 +1 18.08525467 +1 -0.7190 O( 651 O ) 3.21120580 +1 -2.38615758 +1 12.89913613 +1 -0.5140 O( 652 HOH 215) 0.13846758 +1 12.78550617 +1 -8.74482986 +1 -0.6475 O( 653 HOH 216) -8.93686955 +1 0.93775529 +1 4.02300557 +1 -0.7729 O( 654 HOH 217) -11.30249502 +1 3.52795028 +1 1.87626272 +1 -0.7034 O( 655 HOH 218) -13.04485617 +1 2.28586308 +1 0.68164441 +1 -0.6768 O( 656 HOH 219) -8.54130387 +1 1.90271688 +1 6.25995493 +1 -0.6754 O( 657 HOH 220) 13.82529463 +1 -1.53714942 +1 3.50864134 +1 -0.6919 O( 658 HOH 221) 13.02219907 +1 -1.36288415 +1 1.04877043 +1 -0.6891 O( 659 O ) -7.14993888 +1 12.35536869 +1 -10.58197652 +1 -0.5170 O( 660 HOH 222) 7.28378655 +1 12.75640987 +1 0.07100435 +1 -0.6456 O( 661 HOH 223) 11.07606257 +1 -1.02287288 +1 8.74417797 +1 -0.6785 O( 662 HOH 224) -7.70576779 +1 6.68295707 +1 -14.73800887 +1 -0.6964 O( 663 HOH 225) -12.55480018 +1 7.60558803 +1 0.48618897 +1 -0.6679 H( 664 ARG* 1) -8.78717580 +1 8.56748469 +1 -9.82886169 +1 0.2825 H( 665 ARG* 1) -8.89754886 +1 7.84357591 +1 -11.35204103 +1 0.3176 H( 666 ARG* 1) -8.11030028 +1 5.78952703 +1 -10.73050595 +1 0.2360 H( 667 ARG 1) -6.06593899 +1 6.07180449 +1 -9.52391004 +1 0.1866 H( 668 ARG 1) -6.30607203 +1 7.55581210 +1 -10.44417881 +1 0.2014 H( 669 ARG 1) -7.12197626 +1 7.40532951 +1 -7.45403722 +1 0.1434 H( 670 ARG 1) -6.89349635 +1 8.84844588 +1 -8.44976816 +1 0.1636 H( 671 ARG 1) -4.66331717 +1 6.76726534 +1 -7.76272318 +1 0.1587 H( 672 ARG 1) -4.91964644 +1 8.29190859 +1 -6.86826366 +1 0.1369 H( 673 ARG 1) -3.83128252 +1 7.84658928 +1 -9.62687218 +1 0.3306 H( 674 ARG 1) -4.94336241 +1 11.64146711 +1 -8.42674945 +1 0.2892 H( 675 ARG 1) -5.55733849 +1 10.31993816 +1 -7.63229296 +1 0.2719 H( 676 ARG 1) -3.07106732 +1 9.69940691 +1 -10.81117951 +1 0.3212 H( 677 PRO* 2) -10.18010563 +1 3.75002898 +1 -7.40687972 +1 0.2039 H( 678 PRO 2) -7.64380194 +1 2.28427589 +1 -6.52585515 +1 0.1649 H( 679 PRO 2) -9.18220451 +1 1.62923066 +1 -7.10486362 +1 0.1640 H( 680 PRO 2) -6.84375480 +1 1.71790373 +1 -8.67301916 +1 0.1549 H( 681 PRO 2) -8.47301843 +1 1.67647734 +1 -9.37038962 +1 0.1557 H( 682 PRO 2) -6.53543983 +1 4.00728792 +1 -9.16249517 +1 0.1701 H( 683 PRO 2) -7.88348363 +1 3.77150794 +1 -10.32460878 +1 0.1588 H( 684 ASP* 3) -10.78350623 +1 4.52068556 +1 -5.42406787 +1 0.3552 H( 685 ASP* 3) -9.23791071 +1 6.46733624 +1 -3.96213191 +1 0.1920 H( 686 ASP 3) -10.93580676 +1 5.67197486 +1 -2.02720560 +1 0.1847 H( 687 ASP 3) -11.63130667 +1 4.59237385 +1 -3.24008994 +1 0.2225 H( 688 HOH 137) -14.02579811 +1 5.12385749 +1 -3.68207168 +1 0.3892 H( 689 PHE* 4) -9.21426629 +1 2.75841679 +1 -3.57050171 +1 0.3397 H( 690 PHE* 4) -7.77614972 +1 2.85694013 +1 -1.02928777 +1 0.1986 H( 691 PHE 4) -7.16462672 +1 0.58410086 +1 -1.48083933 +1 0.1639 H( 692 PHE 4) -8.80019832 +1 0.81336030 +1 -2.12972103 +1 0.1889 H( 693 PHE 4) -5.16772477 +1 0.65291874 +1 -3.15451420 +1 0.1418 H( 694 PHE 4) -9.29277860 +1 0.29470438 +1 -4.40387672 +1 0.1831 H( 695 PHE 4) -4.42471826 +1 -0.40073589 +1 -5.27801969 +1 0.1697 H( 696 PHE 4) -8.54585274 +1 -0.81454812 +1 -6.49590617 +1 0.1545 H( 697 PHE 4) -6.11889944 +1 -1.17244576 +1 -6.92947827 +1 0.1506 H( 698 CYS* 5) -6.58941918 +1 3.64547923 +1 -4.40263014 +1 0.3351 H( 699 CYS* 5) -3.73996590 +1 3.39256872 +1 -3.78896066 +1 0.2029 H( 700 CYS 5) -3.63503199 +1 5.14822778 +1 -5.73469746 +1 0.1929 H( 701 CYS 5) -5.42214661 +1 5.23274664 +1 -5.72312490 +1 0.2261 H( 702 LEU* 6) -6.17609379 +1 5.95801474 +1 -2.73233998 +1 0.3197 H( 703 LEU* 6) -3.90431493 +1 7.84768355 +1 -2.13411372 +1 0.2009 H( 704 LEU 6) -5.72483236 +1 9.24025214 +1 -1.16079406 +1 0.1821 H( 705 LEU 6) -6.89466433 +1 7.91436478 +1 -1.20829421 +1 0.1725 H( 706 LEU 6) -6.92489180 +1 7.91829444 +1 -3.69672371 +1 0.1111 H( 707 LEU 6) -7.38777811 +1 10.71691460 +1 -2.46038124 +1 0.1573 H( 708 LEU 6) -8.16027942 +1 10.05525665 +1 -3.90876555 +1 0.1587 H( 709 LEU 6) -8.49744166 +1 9.34658089 +1 -2.32571860 +1 0.1614 H( 710 LEU 6) -4.72315183 +1 8.70597134 +1 -4.36457651 +1 0.1560 H( 711 LEU 6) -5.85067423 +1 9.97516018 +1 -4.86696171 +1 0.1486 H( 712 LEU 6) -4.85872978 +1 10.20417107 +1 -3.42881381 +1 0.1530 H( 713 GLU* 7) -4.92423776 +1 4.87374756 +1 -0.59017722 +1 0.3148 H( 714 GLU* 7) -5.32046575 +1 6.05693359 +1 2.10358142 +1 0.1852 H( 715 GLU 7) -5.10463549 +1 3.17233283 +1 0.92162758 +1 0.1577 H( 716 GLU 7) -5.26764105 +1 3.45215650 +1 2.66701854 +1 0.1728 H( 717 GLU 7) -7.24220846 +1 4.60873132 +1 0.56999181 +1 0.1893 H( 718 GLU 7) -7.46785722 +1 3.03727182 +1 1.34901130 +1 0.2333 H( 719 GLU 7) -9.05850960 +1 5.61475020 +1 1.38163662 +1 0.4120 H( 720 PRO* 8) -1.17963365 +1 6.01750773 +1 3.51823413 +1 0.2026 H( 721 PRO 8) -1.36955481 +1 5.01230063 +1 6.19431162 +1 0.1760 H( 722 PRO 8) -1.89639224 +1 6.62057564 +1 5.70118942 +1 0.1597 H( 723 PRO 8) -3.58939292 +1 4.15172825 +1 6.24898103 +1 0.1644 H( 724 PRO 8) -3.99671892 +1 5.85018438 +1 6.51197700 +1 0.1579 H( 725 PRO 8) -4.88589516 +1 6.10165436 +1 4.32866746 +1 0.1477 H( 726 PRO 8) -4.91191191 +1 4.31296040 +1 4.27906282 +1 0.1446 H( 727 PRO* 9) 0.47367693 +1 1.85780842 +1 2.67162144 +1 0.1646 H( 728 PRO 9) 3.04511428 +1 2.20503201 +1 3.99407004 +1 0.1813 H( 729 PRO 9) 2.68660033 +1 2.48839926 +1 2.28556357 +1 0.1731 H( 730 PRO 9) 3.16780084 +1 4.72881265 +1 2.71975783 +1 0.1667 H( 731 PRO 9) 3.06798840 +1 4.50661790 +1 4.46721086 +1 0.1460 H( 732 PRO 9) 0.93219537 +1 5.47893689 +1 2.58419384 +1 0.1651 H( 733 PRO 9) 0.98672417 +1 5.60425289 +1 4.37992045 +1 0.1783 H( 734 TYR* 10) -0.16984885 +1 0.01333143 +1 3.85844564 +1 0.3337 H( 735 TYR* 10) -0.45597581 +1 0.50750744 +1 6.84525044 +1 0.1915 H( 736 TYR 10) -1.94713804 +1 -1.27469557 +1 4.77213350 +1 0.1706 H( 737 TYR 10) -2.52457208 +1 0.22564461 +1 5.50077678 +1 0.2024 H( 738 TYR 10) -3.08419464 +1 0.34328869 +1 7.92712301 +1 0.1706 H( 739 TYR 10) -1.86416639 +1 -3.36725441 +1 6.07904132 +1 0.1379 H( 740 TYR 10) -4.13808665 +1 -0.94938032 +1 9.80307698 +1 0.1724 H( 741 TYR 10) -2.91956775 +1 -4.66161987 +1 7.92419828 +1 0.1872 H( 742 TYR 10) -4.71100707 +1 -2.98376387 +1 10.71338990 +1 0.3933 H( 743 ALA* 11) 1.41836888 +1 -0.28866415 +1 7.83239068 +1 0.3427 H( 744 ALA* 11) 2.60887745 +1 -2.91614227 +1 7.04269176 +1 0.1570 H( 745 ALA 11) 3.77387600 +1 -2.37151036 +1 9.43166045 +1 0.1835 H( 746 ALA 11) 3.05753962 +1 -0.77818085 +1 9.25481848 +1 0.1984 H( 747 ALA 11) 4.17499321 +1 -1.35803128 +1 8.01830985 +1 0.1944 H( 748 GLY* 12) 0.24619949 +1 -1.71874498 +1 9.72020213 +1 0.3342 H( 749 GLY* 12) -0.74177165 +1 -4.54593390 +1 9.80302668 +1 0.1877 H( 750 GLY* 12) -1.44912922 +1 -3.09129437 +1 10.58511580 +1 0.2180 H( 751 ALA* 13) -1.36052035 +1 -5.40540652 +1 12.05656513 +1 0.3434 H( 752 ALA* 13) 0.28024709 +1 -4.42179697 +1 14.36154566 +1 0.1729 H( 753 ALA 13) -0.92255094 +1 -6.28914340 +1 15.56276982 +1 0.1946 H( 754 ALA 13) -1.57446514 +1 -6.92024236 +1 14.04761617 +1 0.1847 H( 755 ALA 13) -2.08341490 +1 -5.33232064 +1 14.63784686 +1 0.1739 H( 756 CYS* 14) 0.68128775 +1 -7.27918477 +1 11.95145224 +1 0.3159 H( 757 CYS* 14) 2.30704698 +1 -8.67173025 +1 14.04448554 +1 0.2066 H( 758 CYS 14) 2.80812162 +1 -10.28889892 +1 12.06951938 +1 0.2343 H( 759 CYS 14) 1.93860746 +1 -9.22695741 +1 10.96656803 +1 0.1897 H( 760 ARG* 15) 4.63761454 +1 -9.36341304 +1 13.56376406 +1 0.3409 H( 761 ARG* 15) 6.08132146 +1 -6.75285106 +1 12.90695586 +1 0.2119 H( 762 ARG 15) 7.81415566 +1 -7.83456877 +1 14.45840581 +1 0.1730 H( 763 ARG 15) 6.71777526 +1 -9.19883013 +1 14.75625845 +1 0.1802 H( 764 ARG 15) 5.68284252 +1 -6.33710787 +1 15.23008967 +1 0.1426 H( 765 ARG 15) 5.10459056 +1 -7.85647097 +1 15.93092523 +1 0.1412 H( 766 ARG 15) 7.63397614 +1 -6.23432593 +1 16.64021315 +1 0.1462 H( 767 ARG 15) 7.63112255 +1 -7.98612502 +1 16.96402312 +1 0.1635 H( 768 ARG 15) 5.51872857 +1 -6.09612445 +1 17.95869760 +1 0.2572 H( 769 ARG 15) 7.54750359 +1 -8.71520950 +1 19.25372447 +1 0.2890 H( 770 ARG 15) 6.23768821 +1 -9.67094700 +1 19.80899873 +1 0.2811 H( 771 ARG 15) 3.93963250 +1 -8.83053507 +1 19.38409947 +1 0.2615 H( 772 ALA* 16) 5.45939885 +1 -9.04559783 +1 10.72327281 +1 0.3235 H( 773 ALA* 16) 8.19254666 +1 -10.13771498 +1 10.24815058 +1 0.1990 H( 774 ALA 16) 7.00434990 +1 -11.22897463 +1 8.58208698 +1 0.1835 H( 775 ALA 16) 5.53660005 +1 -10.32623457 +1 8.95933682 +1 0.2046 H( 776 ALA 16) 6.65966160 +1 -9.70073639 +1 7.75042896 +1 0.1765 H( 777 ARG* 17) 9.84627155 +1 -9.08464203 +1 8.82477963 +1 0.3166 H( 778 ARG* 17) 9.19003941 +1 -6.15539263 +1 8.24306206 +1 0.1908 H( 779 ARG 17) 11.89167860 +1 -7.67757382 +1 8.43991922 +1 0.1498 H( 780 ARG 17) 11.21094663 +1 -6.56044896 +1 9.63649715 +1 0.1550 H( 781 ARG 17) 12.16278993 +1 -5.95538023 +1 6.76684919 +1 0.1645 H( 782 ARG 17) 11.15227028 +1 -4.78714462 +1 7.62711287 +1 0.1621 H( 783 ARG 17) 13.60333320 +1 -5.82069792 +1 9.15753518 +1 0.1468 H( 784 ARG 17) 12.81934288 +1 -4.22624301 +1 9.21211345 +1 0.1493 H( 785 ARG 17) 14.67910698 +1 -5.31240036 +1 7.14572965 +1 0.2609 H( 786 ARG 17) 12.91536163 +1 -1.62646660 +1 6.62446991 +1 0.2832 H( 787 ARG 17) 12.68177656 +1 -2.43732683 +1 8.07371560 +1 0.2775 H( 788 ARG 17) 15.22715924 +1 -3.93893279 +1 5.27747836 +1 0.2540 H( 789 ILE* 18) 7.74904293 +1 -6.85122071 +1 6.40155923 +1 0.3254 H( 790 ILE* 18) 9.31803098 +1 -8.13789347 +1 4.14757998 +1 0.1934 H( 791 ILE 18) 6.31232099 +1 -7.86361386 +1 4.91743657 +1 0.1755 H( 792 ILE 18) 7.92911919 +1 -10.30720798 +1 3.87855253 +1 0.1154 H( 793 ILE 18) 7.91082147 +1 -9.82689260 +1 5.57898606 +1 0.1421 H( 794 ILE 18) 7.42479731 +1 -8.27052028 +1 2.05868032 +1 0.1413 H( 795 ILE 18) 5.86567308 +1 -8.91862868 +1 2.57598051 +1 0.1688 H( 796 ILE 18) 6.15153358 +1 -7.17649711 +1 2.63609168 +1 0.1563 H( 797 ILE 18) 6.17044558 +1 -11.52435247 +1 5.25101847 +1 0.1543 H( 798 ILE 18) 5.42417654 +1 -10.62800592 +1 3.92540034 +1 0.1615 H( 799 ILE 18) 5.34855125 +1 -9.98701099 +1 5.56449985 +1 0.1619 H( 800 ILE* 19) 9.82182778 +1 -6.87323210 +1 2.29717562 +1 0.3062 H( 801 ILE* 19) 9.05140142 +1 -3.96803158 +1 2.48300441 +1 0.2106 H( 802 ILE 19) 10.76795192 +1 -5.47763509 +1 0.35861214 +1 0.1158 H( 803 ILE 19) 12.71726460 +1 -4.34548538 +1 1.49051031 +1 0.1505 H( 804 ILE 19) 11.99380167 +1 -5.67455087 +1 2.40201951 +1 0.1338 H( 805 ILE 19) 11.53801831 +1 -3.00393427 +1 -0.04781715 +1 0.1895 H( 806 ILE 19) 9.91830209 +1 -3.43186200 +1 -0.62158491 +1 0.1639 H( 807 ILE 19) 10.12573339 +1 -2.49879044 +1 0.86847472 +1 0.1660 H( 808 ILE 19) 12.58568602 +1 -3.61319194 +1 3.81212979 +1 0.1452 H( 809 ILE 19) 10.90625133 +1 -4.12901785 +1 3.98000684 +1 0.1623 H( 810 ILE 19) 11.30122253 +1 -2.72048341 +1 2.97344322 +1 0.1606 H( 811 ARG* 20) 7.40748811 +1 -3.08654057 +1 1.25530176 +1 0.3355 H( 812 ARG* 20) 6.14076147 +1 -4.78568383 +1 -0.93264745 +1 0.1749 H( 813 ARG 20) 4.84925578 +1 -3.38102780 +1 1.52652766 +1 0.1816 H( 814 ARG 20) 3.91732839 +1 -3.65502708 +1 0.05218780 +1 0.1707 H( 815 ARG 20) 5.45802527 +1 -5.99239932 +1 1.33387799 +1 0.1462 H( 816 ARG 20) 3.91963887 +1 -5.46700971 +1 2.03209347 +1 0.1584 H( 817 ARG 20) 4.14324453 +1 -6.05091746 +1 -1.01911711 +1 0.1734 H( 818 ARG 20) 2.66935214 +1 -5.92737170 +1 -0.04666067 +1 0.1830 H( 819 ARG 20) 4.82161553 +1 -8.08247955 +1 0.15764457 +1 0.3135 H( 820 ARG 20) 1.30647070 +1 -7.15495080 +1 0.79441026 +1 0.3369 H( 821 ARG 20) 1.04115337 +1 -8.57989187 +1 1.83066718 +1 0.3420 H( 822 ARG 20) 4.35479901 +1 -9.90491593 +1 1.55967291 +1 0.3118 H( 823 TYR* 21) 4.59817343 +1 -3.25303676 +1 -2.30075769 +1 0.3195 H( 824 TYR* 21) 5.92033436 +1 -0.50262985 +1 -2.44217778 +1 0.2161 H( 825 TYR 21) 5.06717888 +1 -0.40224462 +1 -4.75035043 +1 0.1683 H( 826 TYR 21) 4.12029221 +1 -1.88550503 +1 -4.58363687 +1 0.1537 H( 827 TYR 21) 5.19760753 +1 -4.09884512 +1 -4.57404855 +1 0.1622 H( 828 TYR 21) 7.56837129 +1 -0.49951715 +1 -4.93760532 +1 0.1553 H( 829 TYR 21) 7.12233389 +1 -5.45958293 +1 -5.38249760 +1 0.1891 H( 830 TYR 21) 9.49358386 +1 -1.84318923 +1 -5.74531156 +1 0.1702 H( 831 TYR 21) 10.25691863 +1 -4.04931720 +1 -6.22781228 +1 0.3328 H( 832 PHE* 22) 4.46418441 +1 1.39149336 +1 -2.40273015 +1 0.3356 H( 833 PHE* 22) 1.49689169 +1 0.72825857 +1 -2.32848931 +1 0.1907 H( 834 PHE 22) 2.31178366 +1 1.05004675 +1 0.06023323 +1 0.1843 H( 835 PHE 22) 1.07516533 +1 2.18345891 +1 -0.46868430 +1 0.1704 H( 836 PHE 22) 4.80074813 +1 1.82269086 +1 0.03779329 +1 0.1720 H( 837 PHE 22) 1.47007131 +1 4.55151611 +1 -0.40973800 +1 0.1636 H( 838 PHE 22) 6.25988397 +1 3.72504374 +1 0.68240802 +1 0.1593 H( 839 PHE 22) 2.94196504 +1 6.44625501 +1 0.21391545 +1 0.1568 H( 840 PHE 22) 5.35160120 +1 6.04588372 +1 0.72604546 +1 0.1493 H( 841 TYR* 23) 0.15931894 +1 2.70209247 +1 -2.97267692 +1 0.3456 H( 842 TYR* 23) 1.75032053 +1 4.57762552 +1 -4.72023358 +1 0.1873 H( 843 TYR 23) -0.61467969 +1 3.58204699 +1 -5.28688357 +1 0.1750 H( 844 TYR 23) -1.29867036 +1 4.59234058 +1 -4.00703501 +1 0.1862 H( 845 TYR 23) 0.97400043 +1 4.82118109 +1 -7.02301372 +1 0.1327 H( 846 TYR 23) -1.87985214 +1 6.83800540 +1 -4.49127392 +1 0.1605 H( 847 TYR 23) 0.96153429 +1 6.76825531 +1 -8.59715626 +1 0.1718 H( 848 TYR 23) -1.93789303 +1 8.75961259 +1 -6.09517523 +1 0.1744 H( 849 TYR 23) -1.10889290 +1 9.68659535 +1 -8.05282590 +1 0.3873 H( 850 ASN* 24) 2.37690986 +1 6.60398411 +1 -4.10525823 +1 0.3312 H( 851 ASN* 24) 1.51078266 +1 7.66784838 +1 -1.38648087 +1 0.1822 H( 852 ASN 24) 3.76127745 +1 8.62277873 +1 -3.33129847 +1 0.2139 H( 853 ASN 24) 4.03084876 +1 7.42104280 +1 -2.05643801 +1 0.2049 H( 854 ASN 24) 5.41212093 +1 8.77112928 +1 -0.60340459 +1 0.3054 H( 855 ASN 24) 4.87054759 +1 10.32398231 +1 0.00798534 +1 0.3272 H( 856 ALA* 25) -0.46472341 +1 8.65175858 +1 -1.78736713 +1 0.3108 H( 857 ALA* 25) -1.38142077 +1 9.71528392 +1 -4.35649121 +1 0.1775 H( 858 ALA 25) -2.32899584 +1 10.35993779 +1 -1.43707796 +1 0.1876 H( 859 ALA 25) -2.82349389 +1 8.90123528 +1 -2.32240218 +1 0.1837 H( 860 ALA 25) -3.28383576 +1 10.51896931 +1 -2.92641078 +1 0.1769 H( 861 LYS* 26) 0.39815101 +1 11.21991145 +1 -1.49767090 +1 0.3264 H( 862 LYS* 26) 0.07402713 +1 13.99409147 +1 -2.51799825 +1 0.1806 H( 863 LYS 26) 2.27470430 +1 12.61194538 +1 -0.76944429 +1 0.1708 H( 864 LYS 26) 0.79553737 +1 13.33227335 +1 -0.12528208 +1 0.1661 H( 865 LYS 26) 2.73793253 +1 15.01670441 +1 -1.84454364 +1 0.1477 H( 866 LYS 26) 1.44270919 +1 15.59147948 +1 -0.79199269 +1 0.1406 H( 867 LYS 26) 3.93256325 +1 14.02716905 +1 0.19543210 +1 0.1349 H( 868 LYS 26) 2.66625653 +1 14.69584895 +1 1.23111509 +1 0.1466 H( 869 LYS 26) 4.47585999 +1 16.29693278 +1 1.30179771 +1 0.1412 H( 870 LYS 26) 3.22030338 +1 17.05145528 +1 0.29329141 +1 0.1438 H( 871 LYS 26) 5.62472019 +1 15.66319280 +1 -0.75662858 +1 0.2011 H( 872 LYS 26) 4.49168100 +1 16.39150101 +1 -1.66788717 +1 0.2146 H( 873 ALA* 27) 2.48957554 +1 11.24096108 +1 -3.12812536 +1 0.3187 H( 874 ALA* 27) 4.29675480 +1 13.15505503 +1 -4.55119286 +1 0.1806 H( 875 ALA 27) 5.70525519 +1 11.07495366 +1 -4.82638500 +1 0.2117 H( 876 ALA 27) 4.39998063 +1 10.04794904 +1 -4.17160833 +1 0.1614 H( 877 ALA 27) 5.21422363 +1 11.24419898 +1 -3.12991802 +1 0.1863 H( 878 GLY* 28) 1.65324059 +1 10.82089106 +1 -5.64528568 +1 0.3053 H( 879 GLY* 28) 2.23735269 +1 11.68743213 +1 -8.45966287 +1 0.2237 H( 880 GLY* 28) 0.88119160 +1 10.66252794 +1 -7.89453647 +1 0.2012 H( 881 LEU* 29) 3.12818916 +1 8.84974341 +1 -6.28581407 +1 0.3025 H( 882 LEU* 29) 3.48297754 +1 7.07943448 +1 -8.61559752 +1 0.1758 H( 883 LEU 29) 5.99002286 +1 7.04007880 +1 -8.53328569 +1 0.1515 H( 884 LEU 29) 5.27400110 +1 8.52608981 +1 -9.18249500 +1 0.1833 H( 885 LEU 29) 5.71429363 +1 9.74158073 +1 -7.03741777 +1 0.1221 H( 886 LEU 29) 7.41088832 +1 8.61643094 +1 -5.43483801 +1 0.1425 H( 887 LEU 29) 7.02007683 +1 7.06178967 +1 -6.18090177 +1 0.1792 H( 888 LEU 29) 5.75593941 +1 7.98260767 +1 -5.33784908 +1 0.1583 H( 889 LEU 29) 8.13875947 +1 9.95994508 +1 -7.42642151 +1 0.1666 H( 890 LEU 29) 8.24212651 +1 8.37793239 +1 -8.20213863 +1 0.1509 H( 891 LEU 29) 7.36465739 +1 9.69930617 +1 -8.98567018 +1 0.1592 H( 892 CYS* 30) 5.14154271 +1 5.14465282 +1 -7.76495545 +1 0.2848 H( 893 CYS* 30) 3.83473309 +1 4.38796489 +1 -5.13139538 +1 0.2268 H( 894 CYS 30) 5.19337564 +1 2.67669986 +1 -7.39304024 +1 0.1743 H( 895 CYS 30) 4.71684128 +1 2.04357653 +1 -5.79893980 +1 0.1981 H( 896 GLN* 31) 5.20393779 +1 3.27663067 +1 -3.54252499 +1 0.3279 H( 897 GLN* 31) 8.17878386 +1 3.80895443 +1 -3.75034314 +1 0.1883 H( 898 GLN 31) 7.74259658 +1 4.73262397 +1 -1.20624534 +1 0.1587 H( 899 GLN 31) 6.12153015 +1 5.08796294 +1 -1.81665961 +1 0.1727 H( 900 GLN 31) 8.83396480 +1 6.16062040 +1 -2.84102189 +1 0.2015 H( 901 GLN 31) 7.40872303 +1 6.23490592 +1 -3.87559797 +1 0.2036 H( 902 GLN 31) 7.67359296 +1 8.70952585 +1 -3.70119728 +1 0.2835 H( 903 GLN 31) 7.15333269 +1 9.53647709 +1 -2.27144004 +1 0.3217 H( 904 THR* 32) 9.25878445 +1 2.94313835 +1 -1.58839668 +1 0.3581 H( 905 THR* 32) 8.10896613 +1 0.15945677 +1 -1.12457440 +1 0.2042 H( 906 THR 32) 10.25704019 +1 0.03221072 +1 0.36839714 +1 0.1330 H( 907 THR 32) 11.45617207 +1 1.86203920 +1 0.63183047 +1 0.3753 H( 908 THR 32) 11.84027785 +1 -0.04610992 +1 -1.57730885 +1 0.1761 H( 909 THR 32) 10.28899247 +1 -0.72128532 +1 -2.09400149 +1 0.1599 H( 910 THR 32) 10.74844214 +1 0.92209695 +1 -2.57346413 +1 0.1799 H( 911 PHE* 33) 7.22758428 +1 -0.52760231 +1 0.84545319 +1 0.3264 H( 912 PHE* 33) 7.73947980 +1 1.16967038 +1 3.26360737 +1 0.1982 H( 913 PHE 33) 5.52240619 +1 1.23999093 +1 4.09756341 +1 0.2048 H( 914 PHE 33) 5.41427234 +1 1.85046539 +1 2.44450319 +1 0.1847 H( 915 PHE 33) 4.70438741 +1 0.10428900 +1 0.57177482 +1 0.1537 H( 916 PHE 33) 4.08420004 +1 -0.47449123 +1 4.80383828 +1 0.1741 H( 917 PHE 33) 2.81995542 +1 -1.43852016 +1 0.07765235 +1 0.1700 H( 918 PHE 33) 2.19412793 +1 -2.02823933 +1 4.30892315 +1 0.1613 H( 919 PHE 33) 1.57082301 +1 -2.51236379 +1 1.95880147 +1 0.1372 H( 920 VAL* 34) 6.65284337 +1 -0.44469675 +1 5.27586803 +1 0.3570 H( 921 VAL* 34) 7.75655895 +1 -3.20549818 +1 4.43886402 +1 0.2163 H( 922 VAL 34) 8.17763396 +1 -1.77035209 +1 7.17777615 +1 0.1298 H( 923 VAL 34) 10.00534268 +1 -3.71361263 +1 7.20323566 +1 0.1718 H( 924 VAL 34) 9.05713480 +1 -4.43335813 +1 5.89421784 +1 0.1667 H( 925 VAL 34) 8.30731526 +1 -4.14546360 +1 7.47828202 +1 0.1667 H( 926 VAL 34) 10.58407183 +1 -1.48240937 +1 6.37356115 +1 0.1706 H( 927 VAL 34) 10.09978909 +1 -1.99510752 +1 4.75041463 +1 0.1619 H( 928 VAL 34) 9.43005117 +1 -0.50419762 +1 5.45607379 +1 0.1669 H( 929 TYR* 35) 5.96799504 +1 -4.58880989 +1 4.59136609 +1 0.3171 H( 930 TYR* 35) 3.71468887 +1 -3.80240145 +1 6.48715095 +1 0.1754 H( 931 TYR 35) 3.90659807 +1 -5.23782788 +1 3.76484303 +1 0.1497 H( 932 TYR 35) 2.80767637 +1 -3.97332612 +1 4.31529716 +1 0.1895 H( 933 TYR 35) 1.00883089 +1 -4.61076476 +1 6.12286758 +1 0.1768 H( 934 TYR 35) 3.32878127 +1 -7.52422636 +1 3.90991840 +1 0.1454 H( 935 TYR 35) -0.78906429 +1 -6.32627835 +1 6.46755782 +1 0.2004 H( 936 TYR 35) 1.49523423 +1 -9.18029870 +1 4.14715469 +1 0.1967 H( 937 TYR 35) -0.68558362 +1 -9.56591027 +1 4.85265537 +1 0.3963 H( 938 GLY* 36) 3.09914099 +1 -5.31036666 +1 8.11681370 +1 0.3214 H( 939 GLY* 36) 5.40904338 +1 -7.11221951 +1 8.85907129 +1 0.2448 H( 940 GLY* 36) 4.11250794 +1 -6.50904952 +1 9.94575527 +1 0.2128 H( 941 GLY* 37) 2.53889262 +1 -7.74639848 +1 7.00722548 +1 0.3034 H( 942 GLY* 37) 2.63395395 +1 -10.54828981 +1 8.13821014 +1 0.2360 H( 943 GLY* 37) 2.28134012 +1 -10.06608592 +1 6.44042546 +1 0.1975 H( 944 CYS* 38) 0.52710738 +1 -8.21074819 +1 9.08457036 +1 0.3318 H( 945 CYS* 38) -1.80077308 +1 -10.12352986 +1 8.56264874 +1 0.2224 H( 946 CYS 38) -1.08976651 +1 -8.38665136 +1 11.07591288 +1 0.1841 H( 947 CYS 38) -2.59488004 +1 -9.31567320 +1 10.85879272 +1 0.1883 H( 948 ARG* 39) -3.69804307 +1 -9.36075777 +1 7.93108694 +1 0.3396 H( 949 ARG* 39) -5.45582057 +1 -8.03636878 +1 7.37070861 +1 0.2252 H( 950 ARG 39) -4.00701662 +1 -6.01947519 +1 9.26868793 +1 0.1624 H( 951 ARG 39) -5.45655281 +1 -5.57761325 +1 8.37178587 +1 0.1664 H( 952 ARG 39) -6.42266142 +1 -7.93466856 +1 9.38089772 +1 0.1593 H( 953 ARG 39) -6.55513736 +1 -6.40511346 +1 10.23436529 +1 0.1545 H( 954 ARG 39) -4.12593960 +1 -8.28806242 +1 10.66220330 +1 0.1463 H( 955 ARG 39) -4.59582161 +1 -6.87554692 +1 11.65223095 +1 0.1334 H( 956 ARG 39) -6.10932203 +1 -8.15120407 +1 12.77353611 +1 0.2687 H( 957 ARG 39) -5.63739657 +1 -10.12754145 +1 9.84399872 +1 0.2528 H( 958 ARG 39) -5.52828460 +1 -11.59606685 +1 10.61781865 +1 0.2731 H( 959 ARG 39) -5.62627373 +1 -11.52239241 +1 13.20732017 +1 0.2494 H( 960 ALA* 40) -3.06398442 +1 -8.15183080 +1 5.49082024 +1 0.3376 H( 961 ALA* 40) -2.26766989 +1 -5.68855524 +1 4.44624280 +1 0.1695 H( 962 ALA 40) -1.75001517 +1 -8.05171972 +1 3.49832856 +1 0.2038 H( 963 ALA 40) -3.34222439 +1 -8.06842560 +1 2.73524645 +1 0.1886 H( 964 ALA 40) -2.14130749 +1 -6.85337957 +1 2.23930778 +1 0.1871 H( 965 LYS* 41) -3.34231408 +1 -3.83109625 +1 3.70702914 +1 0.3206 H( 966 LYS* 41) -6.21169403 +1 -4.17055337 +1 2.83016606 +1 0.1998 H( 967 LYS 41) -4.48707899 +1 -1.57988709 +1 3.11280448 +1 0.1510 H( 968 LYS 41) -6.23104059 +1 -1.67949364 +1 2.81816478 +1 0.1607 H( 969 LYS 41) -4.70567019 +1 -2.36285814 +1 5.39913686 +1 0.1545 H( 970 LYS 41) -6.29189282 +1 -3.08185614 +1 5.11827590 +1 0.1231 H( 971 LYS 41) -5.69628915 +1 -0.03498931 +1 4.96697807 +1 0.1586 H( 972 LYS 41) -7.28913717 +1 -0.76956440 +1 4.73166425 +1 0.1486 H( 973 LYS 41) -5.62399026 +1 -1.02325765 +1 7.35057036 +1 0.1626 H( 974 LYS 41) -6.82634173 +1 0.26017472 +1 7.04490514 +1 0.1315 H( 975 LYS 41) -7.35288298 +1 -2.64982692 +1 7.33588447 +1 0.2414 H( 976 LYS 41) -8.47278571 +1 -1.63003972 +1 6.71471880 +1 0.2282 H( 977 ARG* 42) -6.55922905 +1 -2.24134139 +1 0.74116107 +1 0.3058 H( 978 ARG* 42) -5.39014141 +1 -3.89879453 +1 -1.37228088 +1 0.1926 H( 979 ARG 42) -6.61850605 +1 -2.16339364 +1 -2.88328554 +1 0.1721 H( 980 ARG 42) -7.11834650 +1 -1.29854767 +1 -1.41369077 +1 0.1654 H( 981 ARG 42) -7.81326693 +1 -4.22839831 +1 -2.14992566 +1 0.1467 H( 982 ARG 42) -8.17614446 +1 -3.54201893 +1 -0.57204392 +1 0.1731 H( 983 ARG 42) -9.14664235 +1 -2.18354167 +1 -3.19174281 +1 0.1372 H( 984 ARG 42) -10.06115689 +1 -3.50469408 +1 -2.39227103 +1 0.1331 H( 985 ARG 42) -9.26013940 +1 -1.35927829 +1 -0.54935165 +1 0.2922 H( 986 ARG 42) -11.84558494 +1 -2.09974510 +1 -2.98146298 +1 0.2492 H( 987 ARG 42) -12.55528724 +1 -0.58239317 +1 -2.91634914 +1 0.2781 H( 988 ARG 42) -10.63517111 +1 0.58502226 +1 -0.20906640 +1 0.2699 H( 989 ASN* 43) -4.58041831 +1 -0.44879928 +1 -0.20197950 +1 0.3209 H( 990 ASN* 43) -2.64261184 +1 -0.08997943 +1 -2.44190598 +1 0.1960 H( 991 ASN 43) -2.75470060 +1 1.36088108 +1 0.32241174 +1 0.2421 H( 992 ASN 43) -3.89376153 +1 1.75456607 +1 -0.99026337 +1 0.2156 H( 993 ASN 43) -0.92813735 +1 4.09293357 +1 -1.39954151 +1 0.3110 H( 994 ASN 43) -2.01760784 +1 3.79701953 +1 -0.08213151 +1 0.3142 H( 995 ASN* 44) -1.87934942 +1 -2.44584908 +1 -1.93033859 +1 0.3278 H( 996 ASN* 44) 0.65066489 +1 -2.35278663 +1 -0.28586210 +1 0.1761 H( 997 ASN 44) -1.15203312 +1 -3.01708982 +1 1.35850276 +1 0.2018 H( 998 ASN 44) -1.81535199 +1 -4.21841423 +1 0.25807187 +1 0.2367 H( 999 ASN 44) 0.81277658 +1 -5.70815500 +1 2.78386255 +1 0.2924 H( 1000 ASN 44) -0.27657586 +1 -4.38578348 +1 3.09434416 +1 0.3270 H( 1001 PHE* 45) 2.00439749 +1 -3.00434711 +1 -2.06931735 +1 0.3254 H( 1002 PHE* 45) 0.66501606 +1 -4.85974761 +1 -4.08484112 +1 0.2265 H( 1003 PHE 45) 2.60745014 +1 -2.42348973 +1 -4.36903317 +1 0.1734 H( 1004 PHE 45) 2.26599872 +1 -3.55926665 +1 -5.69222819 +1 0.1609 H( 1005 PHE 45) 0.02416869 +1 -3.70828581 +1 -6.71516150 +1 0.1356 H( 1006 PHE 45) 0.79211424 +1 -0.96816542 +1 -3.46227807 +1 0.1774 H( 1007 PHE 45) -2.10213014 +1 -2.53175481 +1 -7.21315302 +1 0.1594 H( 1008 PHE 45) -1.34836221 +1 0.20720925 +1 -3.95016023 +1 0.1663 H( 1009 PHE 45) -2.82202082 +1 -0.59769533 +1 -5.80297447 +1 0.1586 H( 1010 LYS* 46) 1.93109338 +1 -6.38823027 +1 -5.16737083 +1 0.3292 H( 1011 LYS* 46) 4.58821481 +1 -7.04154077 +1 -3.80101070 +1 0.1978 H( 1012 LYS 46) 4.05408977 +1 -9.39437099 +1 -4.35859803 +1 0.1592 H( 1013 LYS 46) 2.61559780 +1 -8.95340903 +1 -5.27605053 +1 0.1485 H( 1014 LYS 46) 2.95503716 +1 -8.22032878 +1 -2.28801574 +1 0.1425 H( 1015 LYS 46) 1.47970415 +1 -8.04536223 +1 -3.26434820 +1 0.1691 H( 1016 LYS 46) 2.82290625 +1 -10.70997730 +1 -2.44160913 +1 0.1569 H( 1017 LYS 46) 1.50289075 +1 -10.62273336 +1 -3.58972735 +1 0.1575 H( 1018 LYS 46) 0.85850919 +1 -9.00446872 +1 -1.12900046 +1 0.1747 H( 1019 LYS 46) -0.11090534 +1 -10.22548403 +1 -1.96130833 +1 0.1650 H( 1020 LYS 46) 0.75378541 +1 -10.77966249 +1 0.43496069 +1 0.3068 H( 1021 LYS 46) 0.95502748 +1 -12.01968507 +1 -0.76283618 +1 0.3109 H( 1022 SER* 47) 2.88894814 +1 -6.74043430 +1 -7.13800179 +1 0.3135 H( 1023 SER* 47) 5.72480445 +1 -6.85484818 +1 -8.22891650 +1 0.2027 H( 1024 SER 47) 4.90535864 +1 -7.89866188 +1 -10.09984713 +1 0.1632 H( 1025 SER 47) 3.25895632 +1 -7.99927307 +1 -9.36569811 +1 0.1492 H( 1026 SER 47) 2.76169964 +1 -6.05807572 +1 -10.41152443 +1 0.3508 H( 1027 ALA* 48) 6.58419017 +1 -4.80676575 +1 -8.46481482 +1 0.3334 H( 1028 ALA* 48) 5.21700243 +1 -2.38005846 +1 -7.86078656 +1 0.1711 H( 1029 ALA 48) 7.71857290 +1 -2.53911280 +1 -8.06378218 +1 0.1747 H( 1030 ALA 48) 7.61699867 +1 -2.83588264 +1 -9.81088573 +1 0.1828 H( 1031 ALA 48) 7.12435803 +1 -1.27523201 +1 -9.13914576 +1 0.1753 H( 1032 GLU* 49) 5.57227660 +1 -3.96960198 +1 -11.18828169 +1 0.3383 H( 1033 GLU* 49) 4.34520837 +1 -2.05418589 +1 -12.89750746 +1 0.1773 H( 1034 GLU 49) 5.21100471 +1 -4.32399012 +1 -13.54498203 +1 0.1840 H( 1035 GLU 49) 3.99078573 +1 -5.14304308 +1 -12.55264512 +1 0.1895 H( 1036 GLU 49) 3.49953138 +1 -3.52502678 +1 -15.17001860 +1 0.2131 H( 1037 GLU 49) 2.16396048 +1 -3.91611151 +1 -14.10190791 +1 0.2247 H( 1038 GLU 49) 2.91521796 +1 -6.54103421 +1 -16.68076532 +1 0.3515 H( 1039 ASP* 50) 2.57982615 +1 -4.35448605 +1 -10.53646336 +1 0.3124 H( 1040 ASP* 50) -0.10048238 +1 -3.50801576 +1 -11.45853975 +1 0.2046 H( 1041 ASP 50) 1.01998581 +1 -4.86609060 +1 -8.85323006 +1 0.2220 H( 1042 ASP 50) -0.71121215 +1 -4.43842514 +1 -9.06983298 +1 0.2404 H( 1043 ASP 50) 0.97229118 +1 -7.43061501 +1 -11.49204039 +1 0.4104 H( 1044 CYS* 51) 2.30628088 +1 -2.13894977 +1 -8.98034454 +1 0.3156 H( 1045 CYS* 51) 0.18857274 +1 -0.50602431 +1 -7.68639390 +1 0.2054 H( 1046 CYS 51) 3.31855177 +1 -0.22580775 +1 -7.75868226 +1 0.1945 H( 1047 CYS 51) 2.39854513 +1 -1.20182257 +1 -6.58374882 +1 0.1876 H( 1048 LEU* 52) 2.86641134 +1 0.27302857 +1 -10.22144541 +1 0.3220 H( 1049 LEU* 52) 1.88968886 +1 3.04091027 +1 -10.35472673 +1 0.1803 H( 1050 LEU 52) 3.69933124 +1 1.30227651 +1 -12.20202788 +1 0.1703 H( 1051 LEU 52) 3.22998198 +1 2.94660335 +1 -12.64448982 +1 0.1706 H( 1052 LEU 52) 4.57477006 +1 2.26980420 +1 -9.94593284 +1 0.1070 H( 1053 LEU 52) 6.70031395 +1 3.07708824 +1 -11.03347311 +1 0.1603 H( 1054 LEU 52) 6.08738245 +1 1.62809062 +1 -11.83801068 +1 0.1501 H( 1055 LEU 52) 5.87989887 +1 3.21330729 +1 -12.58899702 +1 0.1613 H( 1056 LEU 52) 5.12967459 +1 4.75248897 +1 -10.01158970 +1 0.1526 H( 1057 LEU 52) 3.38238628 +1 4.45824585 +1 -9.95714785 +1 0.1560 H( 1058 LEU 52) 4.16318224 +1 4.93341326 +1 -11.46663443 +1 0.1622 H( 1059 UNK* 53) 1.32477062 +1 0.07047933 +1 -12.48798022 +1 0.3141 H( 1060 UNK* 53) -0.34716876 +1 1.42809532 +1 -14.45656963 +1 0.1737 H( 1061 UNK 53) 0.67749721 +1 -0.77814703 +1 -14.88682050 +1 0.1733 H( 1062 UNK 53) 0.05213140 +1 -1.47544095 +1 -13.40641556 +1 0.1849 H( 1063 UNK 53) -1.27415137 +1 -1.19388670 +1 -16.08810201 +1 0.1636 H( 1064 UNK 53) -2.35254509 +1 -0.71607924 +1 -14.78747388 +1 0.1684 H( 1065 UNK 53) -1.99401150 +1 -2.84922881 +1 -13.54845528 +1 0.1598 H( 1066 UNK 53) -2.61154048 +1 -3.11901166 +1 -15.21195113 +1 0.1420 H( 1067 UNK 53) 0.13900690 +1 -3.22684848 +1 -15.58608475 +1 0.3104 H( 1068 UNK 53) -2.10800614 +1 -5.07794701 +1 -13.29533328 +1 0.3090 H( 1069 UNK 53) 0.24276271 +1 -6.75199523 +1 -15.31593014 +1 0.2614 H( 1070 THR* 54) -1.22350631 +1 -0.29688378 +1 -11.24884221 +1 0.3109 H( 1071 THR* 54) -4.09317362 +1 0.06329177 +1 -11.84135075 +1 0.2093 H( 1072 THR 54) -2.55704545 +1 -0.63060561 +1 -9.19271488 +1 0.1376 H( 1073 THR 54) -2.21530726 +1 -2.28271520 +1 -10.72258502 +1 0.3615 H( 1074 THR 54) -4.74268544 +1 -1.58980447 +1 -8.46645741 +1 0.1800 H( 1075 THR 54) -5.50920778 +1 -1.19153077 +1 -10.01237078 +1 0.1760 H( 1076 THR 54) -5.06155625 +1 0.11145732 +1 -8.89678932 +1 0.1847 H( 1077 CYS* 55) -1.55591689 +1 2.12423777 +1 -10.09909695 +1 0.3150 H( 1078 CYS* 55) -3.91399718 +1 3.71588608 +1 -9.03841577 +1 0.2223 H( 1079 CYS 55) -0.99266670 +1 3.11259797 +1 -8.05126389 +1 0.2211 H( 1080 CYS 55) -1.89945250 +1 4.49377066 +1 -7.40542250 +1 0.2130 H( 1081 GLY* 56) -0.76172897 +1 4.36437899 +1 -11.01046794 +1 0.3207 H( 1082 GLY* 56) 0.22267979 +1 6.45401951 +1 -11.34952440 +1 0.1889 H( 1083 GLY* 56) -0.80374795 +1 7.15329743 +1 -10.04718127 +1 0.2257 H( 1084 GLY* 57) -2.79327383 +1 5.66859095 +1 -12.68712758 +1 0.3074 H( 1085 GLY* 57) -2.83406923 +1 8.16007727 +1 -14.32264755 +1 0.1934 H( 1086 GLY* 57) -3.93652520 +1 6.74911630 +1 -14.44614748 +1 0.2255 H( 1087 ALA* 58) -5.12998958 +1 9.24730861 +1 -14.58760565 +1 0.3456 H( 1088 ALA* 58) -5.40504659 +1 10.56708985 +1 -11.97765580 +1 0.1782 H( 1089 ALA 58) -5.73639943 +1 11.78887981 +1 -14.13836577 +1 0.1860 H( 1090 ALA 58) -7.09313146 +1 10.76119127 +1 -14.60543099 +1 0.1902 H( 1091 ALA 58) -7.25344071 +1 11.85798178 +1 -13.22503419 +1 0.1755 H( 1092 O ) -7.34866021 +1 11.29177782 +1 -10.63570680 +1 0.3925 H( 1093 HOH 104) -9.90381686 +1 2.70203369 +1 1.14071939 +1 0.3854 H( 1094 SO4 59) -7.16703162 +1 0.12988882 +1 0.00231902 +1 0.3762 H( 1095 HOH 183) -0.74954851 +1 -13.53201282 +1 0.05836084 +1 0.3363 H( 1096 ARG 20) 2.74534210 +1 -10.14238644 +1 2.22149408 +1 0.3448 H( 1097 SO4 61) -15.25512797 +1 2.87767017 +1 -4.74759267 +1 0.3936 H( 1098 SO4 61) -14.10494468 +1 0.49248059 +1 -4.42443421 +1 0.3841 H( 1099 O ) 6.22642961 +1 -12.14150558 +1 10.62261942 +1 0.3580 H( 1100 HOH 160) -14.58003390 +1 6.84633851 +1 -7.87840558 +1 0.3468 H( 1101 O ) -1.82795229 +1 -12.95309640 +1 6.26830517 +1 0.4178 H( 1102 SO4 64) -2.98634869 +1 -12.11846074 +1 10.90649490 +1 0.3591 H( 1103 SO4 65) -1.80590775 +1 11.61838561 +1 -12.22726819 +1 0.4059 H( 1104 SO4 65) -3.08378710 +1 14.55339162 +1 -10.51821866 +1 0.3584 H( 1105 HOH 133) 0.61891356 +1 -1.24533549 +1 12.06058050 +1 0.3703 H( 1106 SO4 66) 2.97620699 +1 0.59366992 +1 11.34182943 +1 0.3858 H( 1107 C ) -6.73288883 +1 -5.85690562 +1 4.76734950 +1 0.1690 H( 1108 C ) -8.44854911 +1 -6.38508410 +1 4.55849537 +1 0.1558 H( 1109 O ) -7.60513404 +1 -3.65923864 +1 4.85915779 +1 0.3385 H( 1110 C ) -7.79398252 +1 -6.60721733 +1 7.02567291 +1 0.1691 H( 1111 C ) -8.97748644 +1 -5.23735909 +1 6.85598263 +1 0.1397 H( 1112 O ) -6.10543115 +1 -4.90217762 +1 6.93371423 +1 0.3717 H( 1113 C ) -5.37792735 +1 14.38548870 +1 -5.12951008 +1 0.1383 H( 1114 C ) -5.72759303 +1 13.31234810 +1 -6.54403703 +1 0.1707 H( 1115 O ) -5.75130823 +1 12.49681016 +1 -3.81211541 +1 0.3188 H( 1116 C ) -3.28535828 +1 12.93948510 +1 -4.59835114 +1 0.1377 H( 1117 C ) -3.61212617 +1 11.98583351 +1 -6.08316599 +1 0.1318 H( 1118 O ) -2.12170080 +1 13.97250391 +1 -6.21572786 +1 0.3694 H( 1119 HOH 67) -0.34089987 +1 -0.91441515 +1 1.83278298 +1 0.3546 H( 1120 HOH 67) -1.74174832 +1 -0.33019352 +1 2.27134720 +1 0.3754 H( 1121 HOH 68) -2.40028701 +1 1.60292938 +1 2.80027725 +1 0.3625 H( 1122 HOH 68) -3.63426241 +1 0.67295923 +1 2.90863112 +1 0.3539 H( 1123 HOH 69) -8.95466991 +1 5.71469309 +1 -0.45978808 +1 0.3531 H( 1124 HOH 69) -9.68973914 +1 4.35754931 +1 0.19106117 +1 0.3921 H( 1125 HOH 70) -1.33375743 +1 -2.42552967 +1 3.39781774 +1 0.3546 H( 1126 HOH 70) -1.00253480 +1 -3.16828595 +1 4.74033706 +1 0.3588 H( 1127 HOH 71) -0.41906588 +1 -6.45097119 +1 9.59472268 +1 0.3578 H( 1128 HOH 71) 1.07844070 +1 -5.99435614 +1 9.67017356 +1 0.3522 H( 1129 HOH 72) -5.58384152 +1 1.84925357 +1 -0.16994406 +1 0.3579 H( 1130 HOH 72) -5.80305050 +1 1.13107531 +1 1.23356981 +1 0.3695 H( 1131 HOH 73) 7.16455843 +1 -5.84460750 +1 -11.35398750 +1 0.3229 H( 1132 HOH 73) 5.77910204 +1 -6.19092297 +1 -11.98235201 +1 0.3630 H( 1133 HOH 74) -9.91445050 +1 5.60707019 +1 3.92235498 +1 0.3493 H( 1134 HOH 74) -10.78116002 +1 4.87366176 +1 2.83960226 +1 0.3560 H( 1135 HOH 75) 9.06223386 +1 -7.43111988 +1 0.26402553 +1 0.3592 H( 1136 HOH 75) 10.31888882 +1 -8.35121850 +1 0.18701041 +1 0.3279 H( 1137 HOH 76) 0.17327160 +1 -6.64258754 +1 -6.63512525 +1 0.3468 H( 1138 HOH 76) 0.59464054 +1 -5.16739603 +1 -6.50097756 +1 0.3494 H( 1139 HOH 77) -2.43624235 +1 9.80158132 +1 1.74498451 +1 0.3469 H( 1140 HOH 77) -3.32912448 +1 9.46017042 +1 0.52172563 +1 0.3491 H( 1141 HOH 78) -0.70877816 +1 11.61468730 +1 -8.13602151 +1 0.3794 H( 1142 HOH 78) -2.23046475 +1 11.32476987 +1 -7.81374112 +1 0.3513 H( 1143 HOH 79) -3.53681928 +1 2.22875340 +1 4.73026660 +1 0.3488 H( 1144 HOH 79) -4.89948190 +1 1.45392679 +1 4.85887991 +1 0.3516 H( 1145 HOH 80) -2.35561617 +1 -5.79727596 +1 -2.67701973 +1 0.3387 H( 1146 HOH 80) -2.78183502 +1 -4.41049938 +1 -2.13440503 +1 0.3478 H( 1147 HOH 81) -11.31555407 +1 2.50638015 +1 -4.65848309 +1 0.3572 H( 1148 HOH 81) -11.27840011 +1 1.56999007 +1 -3.41623467 +1 0.3433 H( 1149 HOH 82) 7.18108616 +1 -7.84951502 +1 0.43873551 +1 0.3391 H( 1150 HOH 82) 6.78577676 +1 -7.29324645 +1 -0.95154309 +1 0.3507 H( 1151 HOH 83) 10.47353524 +1 4.47890045 +1 -0.87329122 +1 0.3514 H( 1152 HOH 83) 11.20718274 +1 3.27821806 +1 -1.53911584 +1 0.3385 H( 1153 HOH 84) 4.53759134 +1 12.57490266 +1 0.05254608 +1 0.3527 H( 1154 HOH 84) 4.30090432 +1 11.89076770 +1 1.44955578 +1 0.3548 H( 1155 HOH 85) 2.45361068 +1 3.90656573 +1 7.47993173 +1 0.3451 H( 1156 HOH 85) 1.69011556 +1 3.82618481 +1 6.11276439 +1 0.3507 H( 1157 HOH 86) 9.63589977 +1 -11.51142142 +1 11.74967045 +1 0.3479 H( 1158 HOH 86) 9.90636542 +1 -11.77818680 +1 10.23853318 +1 0.3421 H( 1159 HOH 87) -4.41943292 +1 -4.40694216 +1 13.42771045 +1 0.3470 H( 1160 HOH 87) -4.61736025 +1 -5.39682618 +1 12.23664120 +1 0.3475 H( 1161 HOH 88) -3.03940411 +1 -10.45645216 +1 4.62582387 +1 0.3437 H( 1162 HOH 88) -3.73035561 +1 -10.59022119 +1 6.01172457 +1 0.3622 H( 1163 HOH 89) -8.65504299 +1 -2.47539940 +1 1.77271257 +1 0.3454 H( 1164 HOH 89) -9.96838096 +1 -2.97439295 +1 1.08571781 +1 0.3487 H( 1165 HOH 90) 11.32130797 +1 -9.99667569 +1 10.35617058 +1 0.3554 H( 1166 HOH 90) 11.78255199 +1 -10.59688004 +1 8.98475013 +1 0.3253 H( 1167 HOH 91) 8.93917886 +1 4.59442828 +1 0.82669677 +1 0.3501 H( 1168 HOH 91) 9.84463148 +1 3.31746220 +1 0.75702133 +1 0.3623 H( 1169 HOH 92) -5.74215210 +1 -8.07837015 +1 3.74278783 +1 0.3510 H( 1170 HOH 92) -5.20607519 +1 -9.37620434 +1 4.43811135 +1 0.3455 H( 1171 HOH 93) 2.45862272 +1 11.12221455 +1 0.42250584 +1 0.3515 H( 1172 HOH 93) 2.31190634 +1 10.80659408 +1 1.94068401 +1 0.3450 H( 1173 HOH 94) -2.33539191 +1 -4.69887467 +1 -10.90489678 +1 0.3697 H( 1174 HOH 94) -3.32596562 +1 -3.75630734 +1 -11.65038582 +1 0.3431 H( 1175 HOH 95) 0.47660626 +1 -8.61897872 +1 -13.00728964 +1 0.3481 H( 1176 HOH 95) 1.65875469 +1 -7.62910707 +1 -13.26651288 +1 0.3487 H( 1177 HOH 96) 8.50362305 +1 -5.81050461 +1 -7.45020106 +1 0.3381 H( 1178 HOH 96) 7.26254480 +1 -6.71641760 +1 -7.21587295 +1 0.3492 H( 1179 HOH 97) -3.25669224 +1 3.28725521 +1 -12.82476517 +1 0.3406 H( 1180 HOH 97) -4.32245658 +1 4.09769423 +1 -13.61691682 +1 0.3497 H( 1181 HOH 98) -6.88813845 +1 6.58486031 +1 -12.34669323 +1 0.3431 H( 1182 HOH 98) -6.58021828 +1 5.05006381 +1 -12.27877385 +1 0.3537 H( 1183 HOH 99) -1.61954802 +1 -4.99116872 +1 -5.16497213 +1 0.3567 H( 1184 HOH 99) -0.96884470 +1 -6.25627493 +1 -4.49696336 +1 0.3561 H( 1185 HOH 100) 7.70796332 +1 11.82953372 +1 -2.52924580 +1 0.3251 H( 1186 HOH 100) 7.17790158 +1 11.65571748 +1 -1.05326605 +1 0.3724 H( 1187 HOH 101) -6.86825919 +1 2.99523509 +1 4.98277160 +1 0.3571 H( 1188 HOH 101) -6.64031448 +1 2.17328929 +1 3.66682445 +1 0.3599 H( 1189 HOH 102) 8.40277900 +1 1.45699925 +1 6.75612949 +1 0.3638 H( 1190 HOH 102) 7.57004971 +1 2.10381998 +1 5.58967465 +1 0.3605 H( 1191 HOH 103) -3.67011478 +1 -4.55625798 +1 -3.99489134 +1 0.3619 H( 1192 HOH 103) -2.98636750 +1 -3.20189464 +1 -4.34225089 +1 0.3489 H( 1193 HOH 217) -11.92655564 +1 3.87201492 +1 1.17003746 +1 0.3693 H( 1194 HOH 104) -10.00319828 +1 2.62586865 +1 -0.44759404 +1 0.3665 H( 1195 HOH 105) -11.59536006 +1 6.06689057 +1 0.44593228 +1 0.3681 H( 1196 HOH 105) -11.54630988 +1 4.95229942 +1 -0.70543561 +1 0.3548 H( 1197 O ) -9.62115191 +1 -2.34388278 +1 4.19524339 +1 0.3892 H( 1198 O ) -8.84766350 +1 -0.85749172 +1 4.42782978 +1 0.3887 H( 1199 HOH 106) -0.78319758 +1 -6.83565769 +1 -0.40602649 +1 0.3530 H( 1200 HOH 106) -1.93445834 +1 -7.86304046 +1 -0.37748180 +1 0.3512 H( 1201 HOH 107) 4.42797449 +1 -4.12255854 +1 10.44320005 +1 0.3560 H( 1202 HOH 107) 3.29625604 +1 -4.86443376 +1 11.25783639 +1 0.3565 H( 1203 HOH 108) -0.14114480 +1 -6.43274564 +1 -2.41441758 +1 0.3472 H( 1204 HOH 108) -0.92013188 +1 -7.77134561 +1 -2.50659339 +1 0.3476 H( 1205 HOH 109) 3.21185826 +1 1.90710877 +1 8.44932628 +1 0.3484 H( 1206 HOH 109) 2.13091297 +1 1.73572887 +1 7.36167573 +1 0.3620 H( 1207 HOH 110) 4.77159339 +1 -7.61475377 +1 -13.50614528 +1 0.3296 H( 1208 HOH 110) 3.89506102 +1 -7.29149715 +1 -12.27387652 +1 0.3513 H( 1209 HOH 111) 8.22750243 +1 6.80720740 +1 1.03771738 +1 0.3389 H( 1210 HOH 111) 7.01160631 +1 6.12776360 +1 0.36990764 +1 0.3607 H( 1211 HOH 112) 9.05518715 +1 4.09552325 +1 4.11141595 +1 0.3479 H( 1212 HOH 112) 10.64387280 +1 4.10754452 +1 4.15632786 +1 0.3756 H( 1213 HOH 113) 12.32361263 +1 1.67109390 +1 2.66868856 +1 0.3546 H( 1214 HOH 113) 13.32432312 +1 2.16159696 +1 1.55477252 +1 0.3598 H( 1215 HOH 114) -0.42157308 +1 10.22429351 +1 -11.78689555 +1 0.3486 H( 1216 HOH 114) -1.10053585 +1 10.10669702 +1 -13.16723716 +1 0.3409 H( 1217 HOH 115) -3.22439648 +1 -4.71411208 +1 -8.53042215 +1 0.3377 H( 1218 HOH 115) -3.17744890 +1 -3.30996949 +1 -9.19498963 +1 0.3627 H( 1219 HOH 116) -7.95759351 +1 1.44949955 +1 8.99954929 +1 0.3636 H( 1220 HOH 116) -6.58422885 +1 2.18765334 +1 8.79018858 +1 0.3267 H( 1221 HOH 117) -5.95337443 +1 -4.04467402 +1 9.34858281 +1 0.3530 H( 1222 HOH 117) -7.39910979 +1 -4.45028577 +1 8.88241181 +1 0.3587 H( 1223 HOH 118) 6.15500235 +1 11.32330983 +1 -7.09509735 +1 0.3300 H( 1224 HOH 118) 6.15282648 +1 12.73810165 +1 -6.51873311 +1 0.3324 H( 1225 HOH 119) 6.03752187 +1 -9.84385359 +1 -0.42780511 +1 0.3474 H( 1226 HOH 119) 6.61515411 +1 -10.60475968 +1 0.80673526 +1 0.3612 H( 1227 HOH 120) -4.74016312 +1 5.39173740 +1 -11.16647829 +1 0.3478 H( 1228 HOH 120) -5.05737790 +1 3.86324469 +1 -11.22811393 +1 0.3573 H( 1229 HOH 121) -3.98247629 +1 0.86671125 +1 -15.22627897 +1 0.3657 H( 1230 HOH 121) -2.87184172 +1 1.97049435 +1 -15.25657071 +1 0.3516 H( 1231 HOH 122) 0.30248798 +1 3.76582387 +1 7.62021711 +1 0.3481 H( 1232 HOH 122) -0.44904992 +1 3.85018629 +1 8.98314322 +1 0.3452 H( 1233 HOH 123) -2.97190470 +1 0.68768712 +1 -17.09821165 +1 0.3501 H( 1234 HOH 123) -3.26225357 +1 -0.02679683 +1 -18.45073052 +1 0.3173 H( 1235 HOH 124) 2.23877623 +1 -7.43953454 +1 18.06531126 +1 0.3378 H( 1236 HOH 124) 1.51620581 +1 -8.73380818 +1 18.54431302 +1 0.3533 H( 1237 HOH 125) -11.41409887 +1 -0.19302942 +1 1.86976842 +1 0.3594 H( 1238 HOH 208) -11.98556260 +1 -0.11081742 +1 3.80438770 +1 0.3671 H( 1239 HOH 126) -9.03674291 +1 9.78057488 +1 -5.16601190 +1 0.3649 H( 1240 HOH 126) -10.53702394 +1 9.34514461 +1 -5.01280176 +1 0.3417 H( 1241 HOH 127) -7.64840588 +1 11.43796711 +1 -7.59430719 +1 0.3603 H( 1242 HOH 127) -7.88146430 +1 10.42400713 +1 -8.77830640 +1 0.3524 H( 1243 O ) 6.76043252 +1 -13.66640461 +1 10.40644029 +1 0.3906 H( 1244 O ) 4.99992103 +1 -13.25358230 +1 10.16609721 +1 0.3843 H( 1245 HOH 128) 12.59974860 +1 -0.26620411 +1 3.77046026 +1 0.3422 H( 1246 HOH 128) 11.21289572 +1 0.46279715 +1 4.01537531 +1 0.3528 H( 1247 HOH 129) 1.77607690 +1 -10.81729023 +1 19.13911935 +1 0.3363 H( 1248 HOH 129) 2.79642520 +1 -10.01803301 +1 19.98750670 +1 0.3347 H( 1249 HOH 130) -8.47780888 +1 7.19959653 +1 -6.12104859 +1 0.3364 H( 1250 HOH 130) -9.96915492 +1 7.43199644 +1 -5.71425474 +1 0.3694 H( 1251 HOH 131) -12.07397918 +1 2.77178552 +1 -0.58914548 +1 0.3770 H( 1252 HOH 131) -11.51637610 +1 2.94730227 +1 -2.06681764 +1 0.3565 H( 1253 HOH 132) -1.15171074 +1 -0.71404597 +1 12.28337022 +1 0.3418 H( 1254 HOH 132) -1.82297980 +1 -0.94138448 +1 10.92365896 +1 0.3500 H( 1255 HOH 133) 1.52854552 +1 -0.20741854 +1 12.85770261 +1 0.3599 H( 1256 O ) 2.08175966 +1 -1.95666756 +1 12.89817066 +1 0.4060 H( 1257 HOH 134) -6.81564447 +1 -8.56372757 +1 5.56432399 +1 0.3607 H( 1258 HOH 134) -7.54902816 +1 -9.32346154 +1 6.71627578 +1 0.3178 H( 1259 HOH 135) -3.20069547 +1 -4.25763089 +1 11.45431125 +1 0.3661 H( 1260 HOH 135) -3.16891819 +1 -5.38736199 +1 10.35273620 +1 0.3472 H( 1261 HOH 136) -9.56325179 +1 -3.77190940 +1 2.85623285 +1 0.3863 H( 1262 HOH 136) -10.02782281 +1 -4.16805036 +1 4.34160975 +1 0.3507 H( 1263 O ) -14.16203311 +1 5.73777508 +1 -1.97303639 +1 0.4001 H( 1264 HOH 137) -15.41399234 +1 4.80820589 +1 -3.00457085 +1 0.3499 H( 1265 O ) -13.61157658 +1 7.22915140 +1 -1.42931330 +1 0.3702 H( 1266 O ) -13.29188782 +1 5.93002895 +1 -0.48757414 +1 0.3822 H( 1267 HOH 138) 0.83185081 +1 -12.09891154 +1 6.30818641 +1 0.3582 H( 1268 HOH 138) 1.33560821 +1 -13.16730646 +1 5.28598736 +1 0.3711 H( 1269 HOH 139) 7.90929707 +1 -4.14333880 +1 10.60995173 +1 0.3573 H( 1270 HOH 139) 7.93251411 +1 -5.49681014 +1 9.78073658 +1 0.3511 H( 1271 HOH 140) 7.17463912 +1 -1.30226189 +1 10.69726732 +1 0.3697 H( 1272 HOH 140) 6.23193632 +1 -1.82197304 +1 9.57106811 +1 0.3594 H( 1273 HOH 141) 5.39746576 +1 -0.53385058 +1 7.09671975 +1 0.3410 H( 1274 HOH 141) 6.44881529 +1 0.62969955 +1 6.89754483 +1 0.3698 H( 1275 HOH 142) 4.96019347 +1 -0.70734475 +1 10.91001775 +1 0.3695 H( 1276 HOH 142) 4.39941050 +1 -0.69562215 +1 12.37384166 +1 0.3302 H( 1277 HOH 143) 2.30328391 +1 -13.11599959 +1 7.53825376 +1 0.3567 H( 1278 HOH 143) 1.37633089 +1 -12.55307416 +1 8.65160199 +1 0.3403 H( 1279 HOH 144) 3.78421045 +1 2.96666915 +1 5.98135577 +1 0.3292 H( 1280 HOH 144) 4.53457998 +1 1.62722763 +1 6.21621026 +1 0.3645 H( 1281 HOH 145) 10.06663059 +1 -0.01015398 +1 2.70114408 +1 0.3568 H( 1282 HOH 145) 9.72908884 +1 -1.46545776 +1 2.23503268 +1 0.3500 H( 1283 HOH 146) 9.57074015 +1 -1.28479542 +1 9.47027902 +1 0.3615 H( 1284 HOH 146) 8.74630595 +1 -2.60771605 +1 9.31136800 +1 0.3389 H( 1285 HOH 147) 7.44716220 +1 5.07013019 +1 2.67560172 +1 0.3545 H( 1286 HOH 147) 7.50349321 +1 3.50977285 +1 2.63062229 +1 0.3547 H( 1287 HOH 148) 0.20356634 +1 10.05464009 +1 0.70458505 +1 0.3545 H( 1288 HOH 148) -1.26397432 +1 10.24545632 +1 0.11082424 +1 0.3625 H( 1289 HOH 149) 5.52317887 +1 12.40612824 +1 -2.07284684 +1 0.3505 H( 1290 HOH 149) 4.87933201 +1 13.84290602 +1 -2.12494843 +1 0.3523 H( 1291 HOH 150) 5.05860489 +1 15.64449039 +1 -4.05283331 +1 0.3264 H( 1292 HOH 150) 3.59248224 +1 15.12929458 +1 -3.94594110 +1 0.3604 H( 1293 HOH 151) 1.62504662 +1 6.30461497 +1 6.51431562 +1 0.3413 H( 1294 HOH 151) 0.21225530 +1 5.85317012 +1 6.91941485 +1 0.3455 H( 1295 HOH 152) -1.89490732 +1 2.95411989 +1 7.51707940 +1 0.3448 H( 1296 HOH 152) -2.04059790 +1 2.32616189 +1 6.10464507 +1 0.3247 H( 1297 HOH 153) -6.06624524 +1 -1.83373887 +1 11.41482174 +1 0.3663 H( 1298 HOH 153) -5.65326752 +1 -3.11692847 +1 12.28652083 +1 0.3762 H( 1299 HOH 154) -0.10105130 +1 13.54038739 +1 -5.53627429 +1 0.3478 H( 1300 HOH 154) -0.85004198 +1 12.34481917 +1 -6.21171040 +1 0.3672 H( 1301 HOH 155) -10.87069539 +1 3.58570563 +1 4.21815978 +1 0.3654 H( 1302 HOH 155) -11.54279060 +1 2.41727458 +1 5.02924875 +1 0.3441 H( 1303 HOH 156) 3.47619607 +1 -13.09158731 +1 11.16711921 +1 0.3797 H( 1304 HOH 156) 3.25791990 +1 -13.24807488 +1 9.57973891 +1 0.3575 H( 1305 HOH 157) -11.30015159 +1 7.17505254 +1 -8.53774285 +1 0.3559 H( 1306 ARG* 1) -10.06477608 +1 7.44949135 +1 -10.10500062 +1 0.3020 H( 1307 HOH 158) -12.75622746 +1 7.24084433 +1 -6.40357592 +1 0.3639 H( 1308 HOH 158) -12.75446365 +1 8.44302501 +1 -5.41344870 +1 0.3544 H( 1309 HOH 159) -9.25479143 +1 9.97935431 +1 -6.98350685 +1 0.3605 H( 1310 HOH 159) -9.25866066 +1 8.51612518 +1 -7.52201476 +1 0.3641 H( 1311 HOH 161) -14.09607152 +1 8.06343010 +1 -9.57303653 +1 0.3566 H( 1312 HOH 160) -14.59983377 +1 8.32883083 +1 -7.42960454 +1 0.3386 H( 1313 HOH 157) -12.31089129 +1 7.24446530 +1 -9.80849223 +1 0.3830 H( 1314 HOH 161) -12.89273809 +1 9.05056520 +1 -9.81469486 +1 0.3380 H( 1315 HOH 162) -12.20156171 +1 8.97640359 +1 -7.51907928 +1 0.3579 H( 1316 HOH 162) -10.92554174 +1 9.50358847 +1 -8.30836023 +1 0.3521 H( 1317 HOH 163) -6.82913336 +1 10.95099866 +1 -5.59562536 +1 0.3410 H( 1318 HOH 163) -8.05952700 +1 11.93237323 +1 -5.45790789 +1 0.3740 H( 1319 HOH 164) -3.94479778 +1 14.96200118 +1 -8.08649264 +1 0.3351 H( 1320 HOH 164) -3.17636126 +1 13.62207433 +1 -8.18288124 +1 0.3760 H( 1321 UNK 53) -1.43945626 +1 -7.43258575 +1 -12.20717097 +1 0.3402 H( 1322 HOH 165) 8.18892788 +1 -10.47434777 +1 2.43913707 +1 0.3271 H( 1323 HOH 165) 8.76994060 +1 -9.81040140 +1 1.15050751 +1 0.3408 H( 1324 HOH 166) 8.37697270 +1 -13.30079740 +1 11.23050346 +1 0.3521 H( 1325 HOH 166) 7.34530729 +1 -14.08527679 +1 12.12089423 +1 0.3603 H( 1326 HOH 167) 0.87500382 +1 8.86279130 +1 2.65554245 +1 0.3569 H( 1327 HOH 168) 1.69461734 +1 -4.19628996 +1 -16.74471051 +1 0.3492 H( 1328 HOH 168) 1.50416642 +1 -2.97073663 +1 -17.66937396 +1 0.3190 H( 1329 HOH 169) -0.89148566 +1 8.06404420 +1 3.82317620 +1 0.3464 H( 1330 HOH 170) -12.27868443 +1 -2.30462134 +1 1.37548653 +1 0.3260 H( 1331 HOH 170) -11.55218141 +1 -2.46967811 +1 2.73414431 +1 0.3511 H( 1332 HOH 171) -4.69759120 +1 2.91856287 +1 -15.58506315 +1 0.3572 H( 1333 HOH 171) -6.05028947 +1 3.35945567 +1 -14.92879720 +1 0.3234 H( 1334 HOH 172) -7.42402773 +1 -2.39175561 +1 9.94330831 +1 0.3620 H( 1335 HOH 172) -8.04533162 +1 -2.35350879 +1 11.38026042 +1 0.3489 H( 1336 HOH 173) -0.31736752 +1 8.25741397 +1 -0.12059785 +1 0.3643 H( 1337 HOH 173) 0.03571254 +1 6.71507014 +1 -0.13664919 +1 0.3550 H( 1338 HOH 174) -1.60905354 +1 6.54373078 +1 -1.91613600 +1 0.3642 H( 1339 HOH 174) -2.02859311 +1 6.35576244 +1 -0.43169794 +1 0.3414 H( 1340 HOH 175) 9.41996552 +1 -9.51036001 +1 11.43965575 +1 0.3614 H( 1341 HOH 175) 10.43213168 +1 -9.22362892 +1 12.57372749 +1 0.3395 H( 1342 HOH 176) 5.61090754 +1 -4.48834049 +1 13.94740998 +1 0.3413 H( 1343 HOH 176) 5.22428178 +1 -4.91161960 +1 12.49158756 +1 0.3570 H( 1344 HOH 177) -3.80632596 +1 -3.76683189 +1 -6.39551842 +1 0.3503 H( 1345 HOH 177) -5.16330058 +1 -3.99137449 +1 -7.10570983 +1 0.3197 H( 1346 HOH 178) 2.91035591 +1 -13.34726546 +1 -0.89704905 +1 0.3389 H( 1347 LYS 46) 2.26076878 +1 -11.07529835 +1 -0.29499788 +1 0.2739 H( 1348 HOH 179) 3.73377131 +1 -12.28858330 +1 1.29266824 +1 0.3566 H( 1349 HOH 179) 4.58103590 +1 -11.73662822 +1 0.09142991 +1 0.3476 H( 1350 HOH 180) -0.32448269 +1 -13.90767853 +1 6.46366298 +1 0.3559 H( 1351 HOH 180) -1.72670934 +1 -14.60574396 +1 6.81420451 +1 0.3638 H( 1352 HOH 181) 2.94060060 +1 -12.00377956 +1 3.43363041 +1 0.3820 H( 1353 HOH 181) 4.25566138 +1 -12.85789599 +1 3.38044166 +1 0.3229 H( 1354 O ) -1.26652878 +1 -11.54063481 +1 5.27875302 +1 0.3801 H( 1355 O ) -1.78530628 +1 -11.22770311 +1 6.80533976 +1 0.3818 H( 1356 HOH 182) -2.56697469 +1 7.63625394 +1 1.86584014 +1 0.3351 H( 1357 HOH 182) -1.02405973 +1 7.78398951 +1 1.63574083 +1 0.3641 H( 1358 HOH 183) 0.51166604 +1 -13.57931891 +1 0.92486346 +1 0.3594 H( 1359 HOH 178) 1.57470225 +1 -13.98874156 +1 -1.37345401 +1 0.3406 H( 1360 HOH 184) 5.29559500 +1 -3.46244501 +1 8.47052976 +1 0.3514 H( 1361 HOH 184) 6.49032326 +1 -4.08166831 +1 9.30818541 +1 0.3711 H( 1362 HOH 185) 6.07141031 +1 -3.24173335 +1 11.41479147 +1 0.3444 H( 1363 HOH 185) 7.16240647 +1 -3.40268321 +1 12.49940989 +1 0.3546 H( 1364 HOH 186) 9.38264193 +1 -7.03088780 +1 20.28333129 +1 0.3129 H( 1365 HOH 186) 8.30436995 +1 -6.57439805 +1 19.28205366 +1 0.3341 H( 1366 HOH 187) -5.05522904 +1 5.38350002 +1 -16.05358011 +1 0.3378 H( 1367 HOH 187) -6.20459958 +1 6.18762464 +1 -15.36212026 +1 0.3518 H( 1368 HOH 188) -8.45303055 +1 8.08086022 +1 -15.93121915 +1 0.3386 H( 1369 HOH 188) -8.12611057 +1 8.86774786 +1 -14.64468559 +1 0.3350 H( 1370 HOH 189) -6.42784825 +1 9.04424992 +1 -16.28306604 +1 0.3470 H( 1371 HOH 189) -5.27068795 +1 8.00339694 +1 -16.43530588 +1 0.3410 H( 1372 HOH 190) -4.02078557 +1 -0.98186011 +1 -16.44055266 +1 0.3519 H( 1373 HOH 190) -5.36546503 +1 -1.03038061 +1 -15.64559080 +1 0.3176 H( 1374 HOH 191) -10.13082973 +1 12.16665590 +1 -5.74600169 +1 0.3283 H( 1375 HOH 191) -9.86137170 +1 11.83688717 +1 -4.27923376 +1 0.3317 H( 1376 HOH 192) 10.86212608 +1 4.77985648 +1 2.12802256 +1 0.3467 H( 1377 HOH 192) 12.08392433 +1 3.94079257 +1 2.60785242 +1 0.3447 H( 1378 HOH 193) 5.90804808 +1 3.29635410 +1 5.95021880 +1 0.3605 H( 1379 HOH 193) 6.88821660 +1 4.09071858 +1 5.00481183 +1 0.3477 H( 1380 HOH 194) -5.28806362 +1 13.52524872 +1 -8.93456981 +1 0.3919 H( 1381 HOH 194) -6.69017002 +1 14.28196705 +1 -8.92278950 +1 0.3200 H( 1382 HOH 195) -12.98594639 +1 2.43287566 +1 -5.37790751 +1 0.3785 H( 1383 HOH 195) -14.16324893 +1 1.97778783 +1 -6.35514474 +1 0.3858 H( 1384 HOH 196) -14.62260999 +1 5.98971129 +1 -5.66060615 +1 0.3559 H( 1385 HOH 196) -14.48619346 +1 6.96364855 +1 -4.44838697 +1 0.3540 H( 1386 HOH 197) -3.48382713 +1 -2.21868733 +1 12.52916547 +1 0.3668 H( 1387 HOH 197) -2.20404313 +1 -2.93233598 +1 13.01783390 +1 0.3369 H( 1388 HOH 198) 13.88210563 +1 0.23341223 +1 0.49826259 +1 0.3433 H( 1389 HOH 198) 14.32573869 +1 0.17249728 +1 1.96636552 +1 0.3262 H( 1390 HOH 199) 9.18897472 +1 0.98847229 +1 4.85653635 +1 0.3701 H( 1391 HOH 199) 9.84412336 +1 2.14806904 +1 3.95015638 +1 0.3729 H( 1392 HOH 200) -10.07004386 +1 1.22462417 +1 6.29294870 +1 0.3707 H( 1393 HOH 200) -11.28529422 +1 1.25960076 +1 7.28250927 +1 0.3315 H( 1394 HOH 201) 9.50815615 +1 3.43903522 +1 6.31771916 +1 0.3588 H( 1395 HOH 201) 8.24537734 +1 3.68484190 +1 7.19692269 +1 0.3472 H( 1396 HOH 202) 10.16127913 +1 2.28830492 +1 8.46160165 +1 0.3467 H( 1397 HOH 202) 9.21658770 +1 1.06691182 +1 8.25527188 +1 0.3570 H( 1398 HOH 203) 12.26598414 +1 0.61205485 +1 5.80669263 +1 0.3512 H( 1399 HOH 203) 11.43418069 +1 1.04544249 +1 7.06121494 +1 0.3467 H( 1400 HOH 204) 7.20114960 +1 0.25347983 +1 9.11503621 +1 0.3577 H( 1401 HOH 204) 7.88601503 +1 -0.68084224 +1 8.07129730 +1 0.3565 H( 1402 HOH 205) 4.47126083 +1 -11.23963856 +1 19.34104690 +1 0.3544 H( 1403 HOH 205) 4.47896416 +1 -11.40735771 +1 20.89458155 +1 0.3192 H( 1404 HOH 206) -8.50418498 +1 -0.19721883 +1 10.40029532 +1 0.3392 H( 1405 HOH 206) -8.38061752 +1 -0.64878636 +1 8.92057570 +1 0.3629 H( 1406 HOH 207) -7.02136986 +1 -4.47300967 +1 11.39047720 +1 0.3499 H( 1407 HOH 207) -7.09420518 +1 -4.39473488 +1 12.94718998 +1 0.3459 H( 1408 HOH 208) -11.96449967 +1 -0.01483454 +1 5.41565641 +1 0.3504 H( 1409 O ) -10.51086504 +1 -0.97553627 +1 4.78691626 +1 0.3851 H( 1410 HOH 209) -3.24735119 +1 -5.82398761 +1 -0.67890800 +1 0.3591 H( 1411 HOH 209) -3.29658041 +1 -5.99664347 +1 0.86363514 +1 0.3473 H( 1412 HOH 210) -12.31029562 +1 8.10033452 +1 3.59482249 +1 0.3191 H( 1413 HOH 210) -11.72070484 +1 6.70561173 +1 3.23884321 +1 0.3589 H( 1414 HOH 211) 3.20085629 +1 -4.74839392 +1 15.00901972 +1 0.3593 H( 1415 HOH 211) 3.55100113 +1 -5.33289816 +1 13.60981032 +1 0.3573 H( 1416 HOH 212) 2.80256263 +1 -11.20662718 +1 15.32643644 +1 0.3457 H( 1417 HOH 212) 4.32922383 +1 -11.00734089 +1 15.56063369 +1 0.3701 H( 1418 HOH 213) 3.85684550 +1 -8.64433910 +1 16.28614515 +1 0.3273 H( 1419 HOH 213) 2.32458276 +1 -8.86887146 +1 16.60052013 +1 0.3768 H( 1420 HOH 214) 3.32720318 +1 -11.97742298 +1 17.44464557 +1 0.3466 H( 1421 HOH 214) 3.37776367 +1 -10.41771750 +1 17.50677032 +1 0.3603 H( 1422 O ) 3.31972566 +1 -2.69528675 +1 11.91745302 +1 0.3798 H( 1423 O ) 3.11483104 +1 -3.30775715 +1 13.39464489 +1 0.3768 H( 1424 HOH 215) -0.60597563 +1 13.15647184 +1 -9.27034696 +1 0.3484 H( 1425 HOH 215) 0.22104586 +1 13.37052106 +1 -7.95272633 +1 0.3468 H( 1426 HOH 216) -8.15240830 +1 1.39993743 +1 4.50434203 +1 0.3848 H( 1427 HOH 216) -9.69673793 +1 1.59192534 +1 4.11697922 +1 0.3709 H( 1428 HOH 125) -11.33693106 +1 1.25369196 +1 2.47176004 +1 0.3557 H( 1429 HOH 217) -11.85628717 +1 2.90468001 +1 2.40428402 +1 0.3562 H( 1430 HOH 218) -12.85831012 +1 1.33434132 +1 0.83952519 +1 0.3532 H( 1431 HOH 218) -13.94008275 +1 2.31317154 +1 0.28054163 +1 0.3579 H( 1432 HOH 219) -8.50196610 +1 2.70116886 +1 6.81836081 +1 0.3462 H( 1433 HOH 219) -7.83956018 +1 1.30438238 +1 6.65585248 +1 0.3597 H( 1434 HOH 220) 14.63540787 +1 -1.32764719 +1 4.00833792 +1 0.3478 H( 1435 HOH 220) 13.48024689 +1 -2.34428407 +1 3.98352493 +1 0.3591 H( 1436 HOH 221) 13.56085079 +1 -1.90006355 +1 1.65104194 +1 0.3367 H( 1437 HOH 221) 12.18094684 +1 -1.20007819 +1 1.51825958 +1 0.3473 H( 1438 O ) -6.21641821 +1 12.42987367 +1 -11.01561672 +1 0.3743 H( 1439 O ) -6.86483742 +1 12.47357449 +1 -9.45321997 +1 0.4235 H( 1440 HOH 222) 6.72527860 +1 12.40203079 +1 0.80530641 +1 0.3476 H( 1441 HOH 222) 6.71543539 +1 13.44040549 +1 -0.35202884 +1 0.3422 H( 1442 HOH 223) 10.86195077 +1 -0.93508460 +1 7.77808446 +1 0.3489 H( 1443 HOH 223) 11.32177700 +1 -0.10980818 +1 9.00835701 +1 0.3502 H( 1444 HOH 224) -7.39991961 +1 7.32552705 +1 -14.03474587 +1 0.3593 H( 1445 HOH 224) -8.09920022 +1 5.94787383 +1 -14.22421401 +1 0.3475 H( 1446 HOH 225) -11.88934018 +1 8.21703316 +1 0.83704283 +1 0.3389 H( 1447 HOH 225) -13.15934014 +1 7.45499102 +1 1.24564071 +1 0.3501 H( 1448 HOH 167) 1.51014448 +1 8.45912905 +1 1.29281036 +1 0.3503 H( 1449 HOH 169) 0.29353571 +1 7.63609929 +1 4.75817952 +1 0.3472 O( 1450 SO4 62) 5.34290057 +1 -10.97912241 +1 14.02989056 +1 0.0000 O( 1451 SO4 62) 3.93997587 +1 -12.01067053 +1 12.30096619 +1 0.0000 H( 1452 SO4 62) 4.14519799 +1 -13.21844017 +1 14.93366784 +1 0.3798 O( 1453 SO4 63) -14.06512326 +1 3.27125533 +1 -7.52208211 +1 -0.9716 O( 1454 SO4 63) -12.00691723 +1 4.36395269 +1 -8.56064650 +1 -0.8659 H( 1455 SO4 63) -11.85055796 +1 5.35257992 +1 -9.00200439 +1 0.4114