HEADER TRANSFERASE 21-NOV-95 1BDO TITLE STRUCTURE OF THE BIOTINYL DOMAIN OF ACETYL-COENZYME A TITLE 2 CARBOXYLASE DETERMINED BY MAD PHASING COMPND MOL_ID: 1; COMPND 2 MOLECULE: ACETYL-COA CARBOXYLASE; COMPND 3 CHAIN: NULL; COMPND 4 FRAGMENT: BIOTINYL DOMAIN, RESIDUES 77 - 156; COMPND 5 SYNONYM: FUNCTIONAL FRAGMENT OF BIOTIN CARBOXYL CARRIER COMPND 6 PROTEIN, BCCPSC; COMPND 7 EC: 6.4.1.2; COMPND 8 ENGINEERED: YES; COMPND 9 OTHER_DETAILS: BCCPSC IS OBTAINED BY DIGESTING RECOMBINANT COMPND 10 BIOTIN CARBOXYL CARRIER PROTEIN WITH SUBTILISIN CARLSBERG SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 4 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 4 EXPRESSION_SYSTEM_PLASMID: PRSETB; SOURCE 5 EXPRESSION_SYSTEM_GENE: BIOTIN CARBOXYL CARRIER PROTEIN; SOURCE 6 OTHER_DETAILS: THE FRAGMENT BCCPSC, RESIDUES 77-156, IS SOURCE 7 OBTAINED BY DIGESTING THE EXPRESSED RECOMBINANT PROTEIN SOURCE 8 WITH SUBTILISIN CARLSBERG KEYWDS BCCPSC, CARBOXYL TRANSFERASE, FATTY ACID BIOSYNTHESIS, KEYWDS 2 HAMMERHEAD STRUCTURE, SELENOMETHIONINE, LIGASE EXPDTA X-RAY DIFFRACTION AUTHOR F.K.ATHAPPILLY,W.A.HENDRICKSON REVDAT 1 01-AUG-96 1BDO 0 JRNL AUTH F.K.ATHAPPILLY,W.A.HENDRICKSON JRNL TITL STRUCTURE OF THE BIOTINYL DOMAIN OF ACETYL-COA JRNL TITL 2 CARBOXYLASE DETERMINED BY MAD PHASING JRNL REF STRUCTURE (LONDON) V. 3 1407 1995 JRNL REFN ASTM STRUE6 UK ISSN 0969-2126 2005 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.8 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.8 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.0 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 14311 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.189 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 COMPLETENESS IN THIS BIN (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 615 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 15 REMARK 3 SOLVENT ATOMS : 74 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 17.0 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.007 REMARK 3 BOND ANGLES (DEGREES) : 1.54 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.9 ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : 4.0 ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 0 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 0 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : ENGH AND HUBER (1991) REMARK 3 PARAMETER FILE 2 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 TOPOLOGY FILE 2 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1BDO COMPLIES WITH FORMAT V. 2.0, 16-FEB-1996 REMARK 6 REMARK 6 FUNCTIONAL CLASSIFICATION: BIOTIN CARBOXYL CARRIER PROTEIN REMARK 6 BELONGS TO THE SUPERFAMILY OF BIOTINYL AND LIPOYL ENZYMES. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 29-AUG-1993 REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS REMARK 200 BEAMLINE : X4A REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9803 REMARK 200 MONOCHROMATOR : CRYSTAL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : FUJI REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 14891 REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.4 REMARK 200 DATA REDUNDANCY : 1.9 REMARK 200 MERGING R VALUE (I) : 0.032 REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 MERGING R VALUE FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: A MODIFIED MAD REMARK 200 PROCEDURE. REMARK 200 SOFTWARE USED : NULL REMARK 200 STARTING MODEL FOR MOLECULAR REPLACEMENT: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49. REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 1/2-X,1/2+Y,-Z REMARK 290 4555 1/2+X,1/2-Y,-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 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 32.72894 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 18.63030 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 32.72894 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 18.63030 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 HOH 201 LIES ON A SPECIAL POSITION. 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. SOME OF THESE MAY BE ATOMS REMARK 500 LOCATED ON SPECIAL POSITIONS IN THE CELL. REMARK 500 REMARK 500 DISTANCE CUTOFF: 2.2 ANGSTROMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH 201 O HOH 201 2565 0.00 REMARK 600 REMARK 600 HETEROGENS REMARK 600 RESIDUE BTN IS BIOTIN. THE CORRESPONDENCE BETWEEN ATOM REMARK 600 NAMES USED IN THE PAPER CITED ABOVE, AND THIS PDB ENTRY REMARK 600 IS AS FOLLOWS: REMARK 600 REMARK 600 ATOM NAME IN JRNL ATOM NAME IN THIS ENTRY REMARK 600 S1 BTN 122 S1 BTN 122 REMARK 600 C2 BTN 122 C2 BTN 122 REMARK 600 C3 BTN 122 C4 BTN 122 REMARK 600 C4 BTN 122 C5 BTN 122 REMARK 600 C5 BTN 122 C6 BTN 122 REMARK 600 N1' BTN 122 N1 BTN 122 REMARK 600 C2' BTN 122 C3 BTN 122 REMARK 600 O2' BTN 122 O3 BTN 122 REMARK 600 N3' BTN 122 N2 BTN 122 REMARK 600 C6 BTN 122 C7 BTN 122 REMARK 600 C7 BTN 122 C8 BTN 122 REMARK 600 C8 BTN 122 C9 BTN 122 REMARK 600 C9 BTN 122 C10 BTN 122 REMARK 600 C10 BTN 122 C11 BTN 122 REMARK 600 O10 BTN 122 O11 BTN 122 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 THE STRUCTURE FACTORS FOR THIS EXPERIMENT HAVE BEEN REMARK 900 DEPOSITED. REMARK 999 REMARK 999 SEQUENCE REMARK 999 1BDO SWS P02905 1 - 76 NOT IN ATOMS LIST REMARK 999 REMARK 999 REFERENCE: SUTTON, M. R., FALL, R. R.., NERVI, A. M., REMARK 999 ALBERTS, A. W., VAGELOS, P. R., BRADSHAW, R. A. (1977). REMARK 999 AMINO ACID SEQUENCE OF ESCHERICHIA COLI BIOTIN CARBOXYL REMARK 999 CARRIER PROTEIN (9100). J. BIOL. CHEM. 252, 3934-3940. DBREF 1BDO 77 156 SWS P02905 BCCP_ECOLI 77 156 SEQRES 1 80 GLU ILE SER GLY HIS ILE VAL ARG SER PRO MET VAL GLY SEQRES 2 80 THR PHE TYR ARG THR PRO SER PRO ASP ALA LYS ALA PHE SEQRES 3 80 ILE GLU VAL GLY GLN LYS VAL ASN VAL GLY ASP THR LEU SEQRES 4 80 CYS ILE VAL GLU ALA MET LYS MET MET ASN GLN ILE GLU SEQRES 5 80 ALA ASP LYS SER GLY THR VAL LYS ALA ILE LEU VAL GLU SEQRES 6 80 SER GLY GLN PRO VAL GLU PHE ASP GLU PRO LEU VAL VAL SEQRES 7 80 ILE GLU MODRES 1BDO LYS 122 LYS BIOTINYLATED HET BTN 122 15 HETNAM BTN BIOTIN FORMUL 2 BTN C10 H16 N2 O3 S1 FORMUL 3 HOH *74(H2 O1) SHEET 1 A 3 THR 90 TYR 92 0 SHEET 2 A 3 THR 114 ALA 120 -1 N GLU 119 O THR 90 SHEET 3 A 3 MET 123 GLU 128 -1 N ILE 127 O LEU 115 SHEET 1 B 3 HIS 81 ARG 84 0 SHEET 2 B 3 PRO 151 ILE 155 -1 N ILE 155 O HIS 81 SHEET 3 B 3 VAL 135 ILE 138 -1 N ALA 137 O VAL 154 LINK C11 BTN 122 NZ LYS 122 CRYST1 65.460 37.260 35.450 90.00 90.00 90.00 P 21 21 2 4 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 0.015277 0.000000 0.000000 0.00000 SCALE2 0.000000 0.026838 0.000000 0.00000 SCALE3 0.000000 0.000000 0.028209 0.00000 ATOM 1 N GLU 77 0.504 8.105 -20.750 1.00 67.35 N ATOM 2 CA GLU 77 -0.229 9.355 -21.096 1.00 65.70 C ATOM 3 C GLU 77 0.639 10.571 -20.809 1.00 61.16 C ATOM 4 O GLU 77 0.551 11.582 -21.507 1.00 62.51 O ATOM 5 CB GLU 77 -1.521 9.463 -20.284 1.00 69.99 C ATOM 6 CG GLU 77 -2.477 8.293 -20.453 1.00 76.31 C ATOM 7 CD GLU 77 -1.879 6.986 -19.985 1.00 80.47 C ATOM 8 OE1 GLU 77 -1.595 6.844 -18.782 1.00 82.95 O ATOM 9 OE2 GLU 77 -1.668 6.090 -20.825 1.00 83.32 O ATOM 10 N ILE 78 1.487 10.460 -19.788 1.00 55.21 N ATOM 11 CA ILE 78 2.375 11.551 -19.405 1.00 48.09 C ATOM 12 C ILE 78 3.422 11.787 -20.489 1.00 43.88 C ATOM 13 O ILE 78 4.425 11.076 -20.560 1.00 44.37 O ATOM 14 CB ILE 78 3.086 11.257 -18.059 1.00 45.41 C ATOM 15 CG1 ILE 78 2.051 10.978 -16.964 1.00 45.29 C ATOM 16 CG2 ILE 78 3.953 12.441 -17.659 1.00 45.81 C ATOM 17 CD1 ILE 78 2.644 10.673 -15.597 1.00 42.27 C ATOM 18 N SER 79 3.137 12.727 -21.384 1.00 40.14 N ATOM 19 CA SER 79 4.065 13.063 -22.454 1.00 36.41 C ATOM 20 C SER 79 4.823 14.300 -22.008 1.00 31.37 C ATOM 21 O SER 79 4.277 15.145 -21.295 1.00 30.20 O ATOM 22 CB SER 79 3.324 13.352 -23.768 1.00 38.21 C ATOM 23 OG SER 79 2.733 14.646 -23.776 1.00 39.84 O ATOM 24 N GLY 80 6.071 14.403 -22.441 1.00 25.96 N ATOM 25 CA GLY 80 6.896 15.536 -22.084 1.00 23.21 C ATOM 26 C GLY 80 8.181 15.048 -21.444 1.00 19.67 C ATOM 27 O GLY 80 8.435 13.842 -21.384 1.00 21.73 O ATOM 28 N HIS 81 9.011 15.990 -21.016 1.00 16.79 N ATOM 29 CA HIS 81 10.271 15.683 -20.367 1.00 13.81 C ATOM 30 C HIS 81 9.983 15.536 -18.878 1.00 12.82 C ATOM 31 O HIS 81 9.477 16.465 -18.249 1.00 11.73 O ATOM 32 CB HIS 81 11.258 16.825 -20.581 1.00 15.06 C ATOM 33 CG HIS 81 12.487 16.713 -19.740 1.00 21.26 C ATOM 34 ND1 HIS 81 13.418 15.711 -19.920 1.00 26.67 N ATOM 35 CD2 HIS 81 12.916 17.439 -18.681 1.00 21.59 C ATOM 36 CE1 HIS 81 14.364 15.823 -19.004 1.00 26.13 C ATOM 37 NE2 HIS 81 14.081 16.861 -18.243 1.00 24.60 N ATOM 38 N ILE 82 10.327 14.389 -18.309 1.00 10.89 N ATOM 39 CA ILE 82 10.069 14.150 -16.892 1.00 10.67 C ATOM 40 C ILE 82 11.324 14.320 -16.055 1.00 10.72 C ATOM 41 O ILE 82 12.361 13.726 -16.347 1.00 10.74 O ATOM 42 CB ILE 82 9.497 12.728 -16.659 1.00 13.93 C ATOM 43 CG1 ILE 82 8.214 12.535 -17.478 1.00 14.90 C ATOM 44 CG2 ILE 82 9.221 12.498 -15.162 1.00 10.96 C ATOM 45 CD1 ILE 82 7.692 11.131 -17.467 1.00 20.88 C ATOM 46 N VAL 83 11.228 15.161 -15.036 1.00 7.91 N ATOM 47 CA VAL 83 12.322 15.403 -14.116 1.00 6.21 C ATOM 48 C VAL 83 12.086 14.401 -12.991 1.00 5.78 C ATOM 49 O VAL 83 11.017 14.387 -12.380 1.00 4.45 O ATOM 50 CB VAL 83 12.275 16.839 -13.564 1.00 4.71 C ATOM 51 CG1 VAL 83 13.370 17.043 -12.533 1.00 7.41 C ATOM 52 CG2 VAL 83 12.435 17.834 -14.697 1.00 7.09 C ATOM 53 N ARG 84 13.076 13.562 -12.729 1.00 4.63 N ATOM 54 CA ARG 84 12.960 12.526 -11.716 1.00 4.13 C ATOM 55 C ARG 84 13.821 12.787 -10.502 1.00 5.23 C ATOM 56 O ARG 84 14.774 13.562 -10.551 1.00 5.93 O ATOM 57 CB ARG 84 13.309 11.171 -12.317 1.00 7.41 C ATOM 58 CG ARG 84 12.373 10.753 -13.418 1.00 9.69 C ATOM 59 CD ARG 84 12.898 9.542 -14.144 1.00 9.75 C ATOM 60 NE ARG 84 12.001 9.200 -15.232 1.00 11.51 N ATOM 61 CZ ARG 84 11.060 8.270 -15.155 1.00 12.58 C ATOM 62 NH1 ARG 84 10.897 7.570 -14.038 1.00 14.60 N ATOM 63 NH2 ARG 84 10.249 8.082 -16.181 1.00 16.67 N ATOM 64 N SER 85 13.472 12.143 -9.402 1.00 5.24 N ATOM 65 CA SER 85 14.218 12.321 -8.178 1.00 4.73 C ATOM 66 C SER 85 15.564 11.615 -8.246 1.00 4.66 C ATOM 67 O SER 85 15.642 10.449 -8.648 1.00 6.19 O ATOM 68 CB SER 85 13.437 11.768 -6.991 1.00 4.11 C ATOM 69 OG SER 85 14.169 12.003 -5.805 1.00 5.34 O ATOM 70 N PRO 86 16.639 12.315 -7.859 1.00 6.45 N ATOM 71 CA PRO 86 17.975 11.722 -7.874 1.00 7.22 C ATOM 72 C PRO 86 18.254 11.012 -6.543 1.00 8.92 C ATOM 73 O PRO 86 19.348 10.497 -6.333 1.00 8.49 O ATOM 74 CB PRO 86 18.879 12.938 -8.051 1.00 7.86 C ATOM 75 CG PRO 86 18.189 13.982 -7.257 1.00 10.36 C ATOM 76 CD PRO 86 16.707 13.756 -7.557 1.00 10.27 C ATOM 77 N MET 87 17.263 10.981 -5.653 1.00 8.72 N ATOM 78 CA MET 87 17.443 10.346 -4.357 1.00 10.07 C ATOM 79 C MET 87 16.166 9.935 -3.639 1.00 9.23 C ATOM 80 O MET 87 15.055 10.250 -4.062 1.00 9.55 O ATOM 81 CB MET 87 18.269 11.248 -3.435 1.00 15.54 C ATOM 82 CG MET 87 17.633 12.570 -3.069 1.00 19.45 C ATOM 83 SD MET 87 18.723 13.543 -1.988 1.00 26.07 S ATOM 84 CE MET 87 17.868 13.496 -0.479 1.00 22.42 C ATOM 85 N VAL 88 16.355 9.160 -2.581 1.00 7.70 N ATOM 86 CA VAL 88 15.274 8.694 -1.739 1.00 6.68 C ATOM 87 C VAL 88 15.161 9.763 -0.657 1.00 8.41 C ATOM 88 O VAL 88 16.162 10.136 -0.042 1.00 11.45 O ATOM 89 CB VAL 88 15.628 7.331 -1.085 1.00 8.21 C ATOM 90 CG1 VAL 88 14.502 6.871 -0.194 1.00 9.57 C ATOM 91 CG2 VAL 88 15.905 6.282 -2.158 1.00 9.40 C ATOM 92 N GLY 89 13.959 10.285 -0.445 1.00 7.20 N ATOM 93 CA GLY 89 13.790 11.307 0.565 1.00 6.00 C ATOM 94 C GLY 89 12.386 11.869 0.562 1.00 4.38 C ATOM 95 O GLY 89 11.454 11.187 0.166 1.00 7.21 O ATOM 96 N THR 90 12.250 13.105 1.025 1.00 7.48 N ATOM 97 CA THR 90 10.975 13.802 1.102 1.00 7.17 C ATOM 98 C THR 90 10.952 14.993 0.144 1.00 5.18 C ATOM 99 O THR 90 11.869 15.820 0.120 1.00 5.90 O ATOM 100 CB THR 90 10.709 14.297 2.533 1.00 9.12 C ATOM 101 OG1 THR 90 10.749 13.183 3.431 1.00 12.63 O ATOM 102 CG2 THR 90 9.340 14.970 2.619 1.00 6.38 C ATOM 103 N PHE 91 9.895 15.048 -0.652 1.00 4.48 N ATOM 104 CA PHE 91 9.678 16.096 -1.642 1.00 5.27 C ATOM 105 C PHE 91 9.058 17.351 -1.020 1.00 4.80 C ATOM 106 O PHE 91 8.111 17.261 -0.238 1.00 5.56 O ATOM 107 CB PHE 91 8.754 15.544 -2.742 1.00 5.55 C ATOM 108 CG PHE 91 8.354 16.552 -3.782 1.00 5.63 C ATOM 109 CD1 PHE 91 9.132 16.745 -4.913 1.00 7.29 C ATOM 110 CD2 PHE 91 7.169 17.264 -3.658 1.00 4.49 C ATOM 111 CE1 PHE 91 8.734 17.629 -5.900 1.00 7.72 C ATOM 112 CE2 PHE 91 6.771 18.148 -4.641 1.00 7.75 C ATOM 113 CZ PHE 91 7.555 18.327 -5.767 1.00 6.71 C ATOM 114 N TYR 92 9.586 18.511 -1.396 1.00 3.41 N ATOM 115 CA TYR 92 9.100 19.810 -0.937 1.00 3.91 C ATOM 116 C TYR 92 9.027 20.744 -2.133 1.00 4.33 C ATOM 117 O TYR 92 9.921 20.750 -2.975 1.00 5.36 O ATOM 118 CB TYR 92 10.036 20.419 0.103 1.00 4.23 C ATOM 119 CG TYR 92 9.950 19.732 1.427 1.00 4.60 C ATOM 120 CD1 TYR 92 8.851 19.924 2.246 1.00 8.49 C ATOM 121 CD2 TYR 92 10.944 18.867 1.847 1.00 7.38 C ATOM 122 CE1 TYR 92 8.738 19.279 3.440 1.00 10.03 C ATOM 123 CE2 TYR 92 10.839 18.209 3.047 1.00 12.19 C ATOM 124 CZ TYR 92 9.727 18.424 3.838 1.00 11.48 C ATOM 125 OH TYR 92 9.600 17.783 5.039 1.00 16.45 O ATOM 126 N ARG 93 7.964 21.542 -2.190 1.00 4.62 N ATOM 127 CA ARG 93 7.745 22.503 -3.271 1.00 4.53 C ATOM 128 C ARG 93 8.369 23.861 -2.975 1.00 2.77 C ATOM 129 O ARG 93 8.559 24.661 -3.884 1.00 3.96 O ATOM 130 CB ARG 93 6.231 22.753 -3.439 1.00 6.09 C ATOM 131 CG ARG 93 5.413 21.621 -4.059 1.00 9.58 C ATOM 132 CD ARG 93 5.499 21.633 -5.587 1.00 8.10 C ATOM 133 NE ARG 93 5.014 22.885 -6.170 1.00 6.73 N ATOM 134 CZ ARG 93 3.730 23.228 -6.282 1.00 7.98 C ATOM 135 NH1 ARG 93 2.773 22.420 -5.847 1.00 10.08 N ATOM 136 NH2 ARG 93 3.397 24.366 -6.869 1.00 8.79 N ATOM 137 N THR 94 8.707 24.108 -1.714 1.00 5.06 N ATOM 138 CA THR 94 9.184 25.421 -1.276 1.00 5.14 C ATOM 139 C THR 94 10.575 25.458 -0.639 1.00 5.29 C ATOM 140 O THR 94 11.091 24.432 -0.209 1.00 5.08 O ATOM 141 CB THR 94 8.215 25.964 -0.208 1.00 5.37 C ATOM 142 OG1 THR 94 8.210 25.060 0.902 1.00 8.08 O ATOM 143 CG2 THR 94 6.794 26.060 -0.748 1.00 6.44 C ATOM 144 N PRO 95 11.189 26.657 -0.568 1.00 7.47 N ATOM 145 CA PRO 95 12.519 26.799 0.039 1.00 9.20 C ATOM 146 C PRO 95 12.458 26.849 1.575 1.00 10.21 C ATOM 147 O PRO 95 13.487 26.797 2.245 1.00 9.63 O ATOM 148 CB PRO 95 13.043 28.101 -0.570 1.00 9.31 C ATOM 149 CG PRO 95 11.813 28.888 -0.834 1.00 14.35 C ATOM 150 CD PRO 95 10.834 27.858 -1.343 1.00 7.96 C ATOM 151 N SER 96 11.250 26.966 2.122 1.00 10.94 N ATOM 152 CA SER 96 11.036 26.970 3.570 1.00 12.53 C ATOM 153 C SER 96 9.551 26.721 3.820 1.00 13.32 C ATOM 154 O SER 96 8.727 26.954 2.936 1.00 10.00 O ATOM 155 CB SER 96 11.477 28.287 4.215 1.00 15.61 C ATOM 156 OG SER 96 10.634 29.368 3.871 1.00 21.77 O ATOM 157 N PRO 97 9.191 26.301 5.039 1.00 16.52 N ATOM 158 CA PRO 97 7.787 26.028 5.362 1.00 19.41 C ATOM 159 C PRO 97 6.821 27.184 5.134 1.00 23.21 C ATOM 160 O PRO 97 5.633 26.954 4.899 1.00 27.28 O ATOM 161 CB PRO 97 7.845 25.627 6.839 1.00 17.60 C ATOM 162 CG PRO 97 9.220 25.034 6.982 1.00 17.58 C ATOM 163 CD PRO 97 10.062 26.002 6.191 1.00 18.50 C ATOM 164 N ASP 98 7.330 28.413 5.142 1.00 24.09 N ATOM 165 CA ASP 98 6.478 29.595 4.965 1.00 27.72 C ATOM 166 C ASP 98 6.588 30.291 3.619 1.00 26.29 C ATOM 167 O ASP 98 5.886 31.271 3.362 1.00 27.37 O ATOM 168 CB ASP 98 6.792 30.620 6.054 1.00 34.03 C ATOM 169 CG ASP 98 6.952 29.991 7.414 1.00 40.73 C ATOM 170 OD1 ASP 98 5.947 29.475 7.953 1.00 44.52 O ATOM 171 OD2 ASP 98 8.091 29.996 7.934 1.00 43.85 O ATOM 172 N ALA 99 7.472 29.807 2.760 1.00 22.88 N ATOM 173 CA ALA 99 7.674 30.433 1.464 1.00 19.32 C ATOM 174 C ALA 99 6.727 29.939 0.382 1.00 16.34 C ATOM 175 O ALA 99 6.018 28.941 0.551 1.00 16.72 O ATOM 176 CB ALA 99 9.117 30.247 1.023 1.00 17.18 C ATOM 177 N LYS 100 6.706 30.670 -0.724 1.00 16.47 N ATOM 178 CA LYS 100 5.889 30.314 -1.874 1.00 16.44 C ATOM 179 C LYS 100 6.636 29.209 -2.630 1.00 13.29 C ATOM 180 O LYS 100 7.837 29.010 -2.425 1.00 11.98 O ATOM 181 CB LYS 100 5.696 31.526 -2.783 1.00 18.91 C ATOM 182 CG LYS 100 4.847 32.637 -2.183 1.00 34.03 C ATOM 183 CD LYS 100 3.490 32.105 -1.719 1.00 45.91 C ATOM 184 CE LYS 100 2.478 33.226 -1.507 1.00 53.75 C ATOM 185 NZ LYS 100 2.112 33.881 -2.802 1.00 57.45 N ATOM 186 N ALA 101 5.929 28.480 -3.482 1.00 10.21 N ATOM 187 CA ALA 101 6.544 27.406 -4.248 1.00 7.62 C ATOM 188 C ALA 101 7.475 27.954 -5.323 1.00 7.26 C ATOM 189 O ALA 101 7.273 29.055 -5.832 1.00 6.98 O ATOM 190 CB ALA 101 5.465 26.525 -4.876 1.00 5.83 C ATOM 191 N PHE 102 8.519 27.190 -5.632 1.00 6.98 N ATOM 192 CA PHE 102 9.480 27.554 -6.670 1.00 8.36 C ATOM 193 C PHE 102 8.765 27.678 -8.011 1.00 8.62 C ATOM 194 O PHE 102 9.046 28.584 -8.799 1.00 9.44 O ATOM 195 CB PHE 102 10.547 26.465 -6.841 1.00 6.33 C ATOM 196 CG PHE 102 11.489 26.333 -5.689 1.00 4.52 C ATOM 197 CD1 PHE 102 12.432 27.316 -5.431 1.00 10.53 C ATOM 198 CD2 PHE 102 11.468 25.200 -4.896 1.00 7.59 C ATOM 199 CE1 PHE 102 13.341 27.169 -4.399 1.00 8.89 C ATOM 200 CE2 PHE 102 12.369 25.044 -3.864 1.00 10.53 C ATOM 201 CZ PHE 102 13.310 26.032 -3.615 1.00 10.00 C ATOM 202 N ILE 103 7.877 26.732 -8.283 1.00 6.48 N ATOM 203 CA ILE 103 7.144 26.698 -9.542 1.00 8.65 C ATOM 204 C ILE 103 5.691 26.306 -9.338 1.00 9.17 C ATOM 205 O ILE 103 5.314 25.763 -8.295 1.00 8.66 O ATOM 206 CB ILE 103 7.747 25.651 -10.524 1.00 8.36 C ATOM 207 CG1 ILE 103 7.704 24.251 -9.894 1.00 6.82 C ATOM 208 CG2 ILE 103 9.167 26.040 -10.923 1.00 13.64 C ATOM 209 CD1 ILE 103 7.946 23.105 -10.844 1.00 8.60 C ATOM 210 N GLU 104 4.891 26.584 -10.359 1.00 9.98 N ATOM 211 CA GLU 104 3.479 26.239 -10.388 1.00 10.18 C ATOM 212 C GLU 104 3.245 25.786 -11.825 1.00 8.47 C ATOM 213 O GLU 104 4.034 26.109 -12.721 1.00 10.50 O ATOM 214 CB GLU 104 2.597 27.463 -10.086 1.00 13.39 C ATOM 215 CG GLU 104 2.803 28.124 -8.713 1.00 25.33 C ATOM 216 CD GLU 104 2.192 27.363 -7.532 1.00 32.05 C ATOM 217 OE1 GLU 104 1.611 26.265 -7.702 1.00 34.27 O ATOM 218 OE2 GLU 104 2.296 27.879 -6.398 1.00 38.52 O ATOM 219 N VAL 105 2.198 25.000 -12.040 1.00 8.44 N ATOM 220 CA VAL 105 1.858 24.515 -13.373 1.00 8.68 C ATOM 221 C VAL 105 1.570 25.733 -14.253 1.00 9.60 C ATOM 222 O VAL 105 0.957 26.695 -13.792 1.00 8.82 O ATOM 223 CB VAL 105 0.612 23.597 -13.319 1.00 8.56 C ATOM 224 CG1 VAL 105 0.136 23.241 -14.725 1.00 6.92 C ATOM 225 CG2 VAL 105 0.930 22.327 -12.514 1.00 10.50 C ATOM 226 N GLY 106 2.081 25.713 -15.483 1.00 11.03 N ATOM 227 CA GLY 106 1.881 26.814 -16.414 1.00 9.90 C ATOM 228 C GLY 106 3.023 27.813 -16.447 1.00 10.62 C ATOM 229 O GLY 106 3.084 28.686 -17.309 1.00 13.45 O ATOM 230 N GLN 107 3.940 27.681 -15.503 1.00 11.59 N ATOM 231 CA GLN 107 5.085 28.564 -15.399 1.00 11.80 C ATOM 232 C GLN 107 6.163 28.154 -16.388 1.00 13.25 C ATOM 233 O GLN 107 6.354 26.967 -16.645 1.00 12.33 O ATOM 234 CB GLN 107 5.638 28.491 -13.976 1.00 15.46 C ATOM 235 CG GLN 107 6.786 29.428 -13.674 1.00 20.64 C ATOM 236 CD GLN 107 7.134 29.450 -12.199 1.00 22.45 C ATOM 237 OE1 GLN 107 6.255 29.345 -11.341 1.00 13.76 O ATOM 238 NE2 GLN 107 8.419 29.588 -11.896 1.00 24.50 N ATOM 239 N LYS 108 6.856 29.137 -16.953 1.00 13.91 N ATOM 240 CA LYS 108 7.936 28.857 -17.893 1.00 16.25 C ATOM 241 C LYS 108 9.189 28.787 -17.040 1.00 12.73 C ATOM 242 O LYS 108 9.361 29.595 -16.125 1.00 14.60 O ATOM 243 CB LYS 108 8.105 29.984 -18.923 1.00 21.76 C ATOM 244 CG LYS 108 6.863 30.333 -19.737 1.00 34.83 C ATOM 245 CD LYS 108 5.861 31.126 -18.907 1.00 45.34 C ATOM 246 CE LYS 108 4.752 31.706 -19.765 1.00 52.33 C ATOM 247 NZ LYS 108 3.617 32.216 -18.935 1.00 55.60 N ATOM 248 N VAL 109 10.033 27.799 -17.301 1.00 12.11 N ATOM 249 CA VAL 109 11.277 27.638 -16.562 1.00 12.12 C ATOM 250 C VAL 109 12.452 27.592 -17.535 1.00 12.81 C ATOM 251 O VAL 109 12.290 27.247 -18.711 1.00 13.24 O ATOM 252 CB VAL 109 11.287 26.353 -15.684 1.00 11.34 C ATOM 253 CG1 VAL 109 10.226 26.453 -14.588 1.00 13.93 C ATOM 254 CG2 VAL 109 11.079 25.103 -16.543 1.00 10.70 C ATOM 255 N ASN 110 13.621 27.963 -17.036 1.00 11.58 N ATOM 256 CA ASN 110 14.840 27.971 -17.817 1.00 11.47 C ATOM 257 C ASN 110 15.790 26.983 -17.180 1.00 11.52 C ATOM 258 O ASN 110 15.665 26.655 -15.993 1.00 9.07 O ATOM 259 CB ASN 110 15.487 29.354 -17.787 1.00 15.82 C ATOM 260 CG ASN 110 14.684 30.388 -18.538 1.00 25.09 C ATOM 261 OD1 ASN 110 14.245 30.156 -19.669 1.00 26.56 O ATOM 262 ND2 ASN 110 14.480 31.538 -17.914 1.00 29.65 N ATOM 263 N VAL 111 16.722 26.481 -17.982 1.00 11.78 N ATOM 264 CA VAL 111 17.728 25.553 -17.498 1.00 10.36 C ATOM 265 C VAL 111 18.364 26.162 -16.259 1.00 9.92 C ATOM 266 O VAL 111 18.692 27.353 -16.242 1.00 12.27 O ATOM 267 CB VAL 111 18.839 25.325 -18.548 1.00 11.53 C ATOM 268 CG1 VAL 111 19.896 24.388 -17.998 1.00 10.33 C ATOM 269 CG2 VAL 111 18.258 24.766 -19.828 1.00 13.43 C ATOM 270 N GLY 112 18.522 25.352 -15.223 1.00 8.89 N ATOM 271 CA GLY 112 19.128 25.826 -13.994 1.00 9.83 C ATOM 272 C GLY 112 18.154 26.296 -12.934 1.00 11.74 C ATOM 273 O GLY 112 18.545 26.461 -11.783 1.00 11.61 O ATOM 274 N ASP 113 16.903 26.541 -13.309 1.00 11.72 N ATOM 275 CA ASP 113 15.893 26.993 -12.350 1.00 10.53 C ATOM 276 C ASP 113 15.571 25.878 -11.360 1.00 7.80 C ATOM 277 O ASP 113 15.444 24.717 -11.743 1.00 7.46 O ATOM 278 CB ASP 113 14.597 27.402 -13.061 1.00 9.51 C ATOM 279 CG ASP 113 14.676 28.772 -13.714 1.00 11.04 C ATOM 280 OD1 ASP 113 15.702 29.466 -13.583 1.00 11.26 O ATOM 281 OD2 ASP 113 13.691 29.155 -14.374 1.00 13.84 O ATOM 282 N THR 114 15.436 26.236 -10.088 1.00 8.18 N ATOM 283 CA THR 114 15.108 25.265 -9.053 1.00 7.29 C ATOM 284 C THR 114 13.616 24.933 -9.167 1.00 6.88 C ATOM 285 O THR 114 12.778 25.823 -9.279 1.00 8.57 O ATOM 286 CB THR 114 15.419 25.829 -7.654 1.00 8.43 C ATOM 287 OG1 THR 114 16.811 26.152 -7.575 1.00 11.77 O ATOM 288 CG2 THR 114 15.102 24.801 -6.566 1.00 9.58 C ATOM 289 N LEU 115 13.296 23.646 -9.168 1.00 7.04 N ATOM 290 CA LEU 115 11.911 23.202 -9.280 1.00 5.86 C ATOM 291 C LEU 115 11.346 22.752 -7.942 1.00 6.02 C ATOM 292 O LEU 115 10.163 22.951 -7.651 1.00 5.74 O ATOM 293 CB LEU 115 11.818 22.029 -10.257 1.00 4.20 C ATOM 294 CG LEU 115 12.452 22.254 -11.634 1.00 9.03 C ATOM 295 CD1 LEU 115 12.338 20.985 -12.460 1.00 9.93 C ATOM 296 CD2 LEU 115 11.792 23.445 -12.334 1.00 7.50 C ATOM 297 N CYS 116 12.200 22.143 -7.133 1.00 5.61 N ATOM 298 CA CYS 116 11.785 21.613 -5.853 1.00 6.21 C ATOM 299 C CYS 116 13.020 21.170 -5.085 1.00 6.81 C ATOM 300 O CYS 116 14.152 21.352 -5.543 1.00 4.75 O ATOM 301 CB CYS 116 10.875 20.401 -6.087 1.00 4.96 C ATOM 302 SG CYS 116 11.666 19.107 -7.116 1.00 11.12 S ATOM 303 N ILE 117 12.779 20.591 -3.916 1.00 5.14 N ATOM 304 CA ILE 117 13.819 20.097 -3.038 1.00 6.95 C ATOM 305 C ILE 117 13.454 18.686 -2.588 1.00 6.79 C ATOM 306 O ILE 117 12.269 18.376 -2.395 1.00 5.50 O ATOM 307 CB ILE 117 13.929 21.003 -1.769 1.00 6.41 C ATOM 308 CG1 ILE 117 14.600 22.329 -2.131 1.00 8.08 C ATOM 309 CG2 ILE 117 14.671 20.279 -0.641 1.00 7.41 C ATOM 310 CD1 ILE 117 14.643 23.323 -1.003 1.00 13.37 C ATOM 311 N VAL 118 14.449 17.805 -2.531 1.00 5.57 N ATOM 312 CA VAL 118 14.246 16.459 -2.014 1.00 5.61 C ATOM 313 C VAL 118 15.191 16.445 -0.828 1.00 6.77 C ATOM 314 O VAL 118 16.362 16.809 -0.956 1.00 8.42 O ATOM 315 CB VAL 118 14.608 15.343 -3.005 1.00 5.63 C ATOM 316 CG1 VAL 118 14.519 13.982 -2.305 1.00 8.69 C ATOM 317 CG2 VAL 118 13.644 15.362 -4.163 1.00 8.04 C ATOM 318 N GLU 119 14.672 16.036 0.319 1.00 6.72 N ATOM 319 CA GLU 119 15.421 16.023 1.560 1.00 7.65 C ATOM 320 C GLU 119 15.523 14.638 2.188 1.00 7.94 C ATOM 321 O GLU 119 14.585 13.848 2.127 1.00 8.36 O ATOM 322 CB GLU 119 14.726 16.997 2.524 1.00 7.48 C ATOM 323 CG GLU 119 15.302 17.099 3.935 1.00 8.96 C ATOM 324 CD GLU 119 14.692 16.111 4.917 1.00 11.85 C ATOM 325 OE1 GLU 119 13.529 15.700 4.744 1.00 15.60 O ATOM 326 OE2 GLU 119 15.387 15.739 5.875 1.00 14.65 O ATOM 327 N ALA 120 16.685 14.334 2.761 1.00 11.78 N ATOM 328 CA ALA 120 16.894 13.063 3.454 1.00 13.16 C ATOM 329 C ALA 120 17.807 13.363 4.629 1.00 14.65 C ATOM 330 O ALA 120 18.954 13.743 4.428 1.00 12.46 O ATOM 331 CB ALA 120 17.548 12.035 2.533 1.00 15.26 C ATOM 332 N MET 121 17.277 13.263 5.845 1.00 14.78 N ATOM 333 CA MET 121 18.051 13.520 7.058 1.00 18.15 C ATOM 334 C MET 121 18.774 14.871 7.015 1.00 18.00 C ATOM 335 O MET 121 19.967 14.964 7.312 1.00 19.18 O ATOM 336 CB MET 121 19.060 12.387 7.305 1.00 19.46 C ATOM 337 CG MET 121 18.438 11.051 7.714 1.00 23.35 C ATOM 338 SD MET 121 17.637 11.075 9.343 1.00 30.20 S ATOM 339 CE MET 121 15.918 11.125 8.867 1.00 30.73 C ATOM 340 N LYS 122 18.037 15.906 6.620 1.00 16.55 N ATOM 341 CA LYS 122 18.532 17.274 6.525 1.00 17.88 C ATOM 342 C LYS 122 19.436 17.536 5.321 1.00 18.82 C ATOM 343 O LYS 122 19.886 18.662 5.127 1.00 18.20 O ATOM 344 CB LYS 122 19.228 17.693 7.825 1.00 23.17 C ATOM 345 CG LYS 122 18.430 17.420 9.103 1.00 28.24 C ATOM 346 CD LYS 122 17.433 18.518 9.440 1.00 32.42 C ATOM 347 CE LYS 122 16.124 18.395 8.683 1.00 33.67 C ATOM 348 NZ LYS 122 15.229 19.500 9.025 1.00 38.32 N ATOM 349 N MET 123 19.736 16.503 4.536 1.00 19.06 N ATOM 350 CA MET 123 20.543 16.676 3.330 1.00 18.57 C ATOM 351 C MET 123 19.500 17.148 2.320 1.00 18.18 C ATOM 352 O MET 123 18.610 16.387 1.945 1.00 19.59 O ATOM 353 CB MET 123 21.174 15.346 2.889 1.00 19.48 C ATOM 354 CG MET 123 22.202 14.766 3.870 1.00 24.60 C ATOM 355 SD MET 123 23.004 13.207 3.320 1.00 30.63 S ATOM 356 CE MET 123 22.074 11.959 4.276 1.00 24.75 C ATOM 357 N MET 124 19.568 18.421 1.948 1.00 18.21 N ATOM 358 CA MET 124 18.603 19.028 1.028 1.00 20.73 C ATOM 359 C MET 124 19.120 19.250 -0.389 1.00 19.73 C ATOM 360 O MET 124 19.929 20.138 -0.637 1.00 24.93 O ATOM 361 CB MET 124 18.092 20.340 1.619 1.00 20.39 C ATOM 362 CG MET 124 17.613 20.163 3.045 1.00 23.41 C ATOM 363 SD MET 124 16.255 21.216 3.489 1.00 23.83 S ATOM 364 CE MET 124 16.387 21.186 5.288 1.00 19.12 C ATOM 365 N ASN 125 18.596 18.466 -1.318 1.00 16.53 N ATOM 366 CA ASN 125 18.998 18.511 -2.714 1.00 13.83 C ATOM 367 C ASN 125 18.028 19.377 -3.524 1.00 13.43 C ATOM 368 O ASN 125 16.823 19.103 -3.558 1.00 11.30 O ATOM 369 CB ASN 125 19.018 17.066 -3.237 1.00 19.33 C ATOM 370 CG ASN 125 19.671 16.921 -4.610 1.00 27.45 C ATOM 371 OD1 ASN 125 19.711 17.859 -5.410 1.00 32.40 O ATOM 372 ND2 ASN 125 20.169 15.721 -4.893 1.00 28.34 N ATOM 373 N GLN 126 18.536 20.468 -4.094 1.00 9.90 N ATOM 374 CA GLN 126 17.726 21.360 -4.930 1.00 11.28 C ATOM 375 C GLN 126 17.733 20.814 -6.356 1.00 11.53 C ATOM 376 O GLN 126 18.780 20.732 -6.992 1.00 12.73 O ATOM 377 CB GLN 126 18.279 22.783 -4.919 1.00 16.48 C ATOM 378 CG GLN 126 18.213 23.457 -3.567 1.00 21.62 C ATOM 379 CD GLN 126 18.776 24.860 -3.589 1.00 24.91 C ATOM 380 OE1 GLN 126 18.276 25.733 -4.296 1.00 30.55 O ATOM 381 NE2 GLN 126 19.815 25.089 -2.801 1.00 29.50 N ATOM 382 N ILE 127 16.560 20.430 -6.842 1.00 6.88 N ATOM 383 CA ILE 127 16.407 19.862 -8.175 1.00 8.34 C ATOM 384 C ILE 127 16.205 20.977 -9.193 1.00 9.09 C ATOM 385 O ILE 127 15.256 21.742 -9.088 1.00 8.83 O ATOM 386 CB ILE 127 15.183 18.912 -8.229 1.00 9.56 C ATOM 387 CG1 ILE 127 15.247 17.886 -7.091 1.00 13.75 C ATOM 388 CG2 ILE 127 15.072 18.257 -9.609 1.00 13.60 C ATOM 389 CD1 ILE 127 16.568 17.200 -6.939 1.00 15.37 C ATOM 390 N GLU 128 17.069 21.041 -10.196 1.00 9.19 N ATOM 391 CA GLU 128 16.983 22.081 -11.216 1.00 10.58 C ATOM 392 C GLU 128 16.499 21.568 -12.561 1.00 9.20 C ATOM 393 O GLU 128 16.635 20.381 -12.874 1.00 9.94 O ATOM 394 CB GLU 128 18.352 22.720 -11.430 1.00 14.73 C ATOM 395 CG GLU 128 19.025 23.203 -10.168 1.00 21.76 C ATOM 396 CD GLU 128 20.427 23.732 -10.427 1.00 27.17 C ATOM 397 OE1 GLU 128 21.027 23.388 -11.473 1.00 30.20 O ATOM 398 OE2 GLU 128 20.926 24.493 -9.573 1.00 32.08 O ATOM 399 N ALA 129 15.952 22.474 -13.364 1.00 7.74 N ATOM 400 CA ALA 129 15.486 22.132 -14.696 1.00 7.48 C ATOM 401 C ALA 129 16.720 21.887 -15.570 1.00 9.57 C ATOM 402 O ALA 129 17.707 22.613 -15.471 1.00 8.57 O ATOM 403 CB ALA 129 14.639 23.273 -15.278 1.00 7.03 C ATOM 404 N ASP 130 16.691 20.816 -16.352 1.00 10.71 N ATOM 405 CA ASP 130 17.795 20.483 -17.254 1.00 14.36 C ATOM 406 C ASP 130 17.495 20.941 -18.679 1.00 15.59 C ATOM 407 O ASP 130 18.298 20.761 -19.591 1.00 14.52 O ATOM 408 CB ASP 130 18.137 18.986 -17.204 1.00 18.87 C ATOM 409 CG ASP 130 16.929 18.087 -17.403 1.00 24.63 C ATOM 410 OD1 ASP 130 15.808 18.457 -16.991 1.00 26.35 O ATOM 411 OD2 ASP 130 17.102 16.977 -17.944 1.00 29.99 O ATOM 412 N LYS 131 16.316 21.522 -18.862 1.00 16.26 N ATOM 413 CA LYS 131 15.905 22.069 -20.143 1.00 17.65 C ATOM 414 C LYS 131 14.802 23.087 -19.917 1.00 14.29 C ATOM 415 O LYS 131 14.093 23.034 -18.910 1.00 11.74 O ATOM 416 CB LYS 131 15.491 20.982 -21.140 1.00 23.18 C ATOM 417 CG LYS 131 14.259 20.177 -20.808 1.00 28.91 C ATOM 418 CD LYS 131 14.133 19.028 -21.804 1.00 33.02 C ATOM 419 CE LYS 131 15.361 18.108 -21.746 1.00 36.98 C ATOM 420 NZ LYS 131 15.383 17.053 -22.808 1.00 40.74 N ATOM 421 N SER 132 14.743 24.069 -20.805 1.00 12.29 N ATOM 422 CA SER 132 13.765 25.136 -20.723 1.00 11.16 C ATOM 423 C SER 132 12.426 24.699 -21.293 1.00 10.29 C ATOM 424 O SER 132 12.372 23.903 -22.224 1.00 12.08 O ATOM 425 CB SER 132 14.292 26.375 -21.449 1.00 12.62 C ATOM 426 OG SER 132 15.507 26.828 -20.848 1.00 14.61 O ATOM 427 N GLY 133 11.348 25.206 -20.709 1.00 10.92 N ATOM 428 CA GLY 133 10.018 24.856 -21.174 1.00 10.41 C ATOM 429 C GLY 133 8.951 25.342 -20.214 1.00 9.32 C ATOM 430 O GLY 133 9.199 26.226 -19.396 1.00 10.11 O ATOM 431 N THR 134 7.763 24.768 -20.316 1.00 9.54 N ATOM 432 CA THR 134 6.647 25.134 -19.457 1.00 9.84 C ATOM 433 C THR 134 6.309 23.958 -18.540 1.00 5.26 C ATOM 434 O THR 134 6.333 22.805 -18.961 1.00 9.31 O ATOM 435 CB THR 134 5.408 25.499 -20.309 1.00 12.80 C ATOM 436 OG1 THR 134 5.715 26.641 -21.119 1.00 18.20 O ATOM 437 CG2 THR 134 4.208 25.811 -19.431 1.00 11.07 C ATOM 438 N VAL 135 6.074 24.250 -17.267 1.00 6.38 N ATOM 439 CA VAL 135 5.710 23.216 -16.307 1.00 6.10 C ATOM 440 C VAL 135 4.305 22.731 -16.664 1.00 7.07 C ATOM 441 O VAL 135 3.336 23.489 -16.602 1.00 10.24 O ATOM 442 CB VAL 135 5.740 23.754 -14.851 1.00 4.52 C ATOM 443 CG1 VAL 135 5.393 22.637 -13.871 1.00 6.19 C ATOM 444 CG2 VAL 135 7.116 24.339 -14.538 1.00 6.72 C ATOM 445 N LYS 136 4.225 21.488 -17.110 1.00 5.96 N ATOM 446 CA LYS 136 2.980 20.863 -17.513 1.00 7.80 C ATOM 447 C LYS 136 2.246 20.237 -16.337 1.00 8.54 C ATOM 448 O LYS 136 1.021 20.312 -16.250 1.00 7.50 O ATOM 449 CB LYS 136 3.294 19.795 -18.552 1.00 9.73 C ATOM 450 CG LYS 136 2.111 19.043 -19.101 1.00 18.12 C ATOM 451 CD LYS 136 2.628 17.943 -20.013 1.00 23.97 C ATOM 452 CE LYS 136 1.521 17.153 -20.664 1.00 30.47 C ATOM 453 NZ LYS 136 1.857 17.013 -22.100 1.00 35.39 N ATOM 454 N ALA 137 2.994 19.628 -15.427 1.00 8.64 N ATOM 455 CA ALA 137 2.392 18.977 -14.269 1.00 5.92 C ATOM 456 C ALA 137 3.410 18.724 -13.162 1.00 6.83 C ATOM 457 O ALA 137 4.610 18.594 -13.424 1.00 4.60 O ATOM 458 CB ALA 137 1.761 17.656 -14.688 1.00 5.52 C ATOM 459 N ILE 138 2.920 18.703 -11.929 1.00 4.79 N ATOM 460 CA ILE 138 3.726 18.419 -10.747 1.00 6.22 C ATOM 461 C ILE 138 3.051 17.152 -10.210 1.00 7.05 C ATOM 462 O ILE 138 1.866 17.145 -9.882 1.00 6.92 O ATOM 463 CB ILE 138 3.703 19.578 -9.731 1.00 6.51 C ATOM 464 CG1 ILE 138 4.306 20.836 -10.382 1.00 7.56 C ATOM 465 CG2 ILE 138 4.493 19.187 -8.480 1.00 4.85 C ATOM 466 CD1 ILE 138 4.095 22.125 -9.614 1.00 9.15 C ATOM 467 N LEU 139 3.826 16.085 -10.096 1.00 4.94 N ATOM 468 CA LEU 139 3.305 14.773 -9.719 1.00 5.39 C ATOM 469 C LEU 139 3.289 14.343 -8.256 1.00 5.95 C ATOM 470 O LEU 139 2.728 13.302 -7.935 1.00 9.42 O ATOM 471 CB LEU 139 4.027 13.698 -10.549 1.00 5.56 C ATOM 472 CG LEU 139 4.224 14.042 -12.032 1.00 8.84 C ATOM 473 CD1 LEU 139 5.116 13.016 -12.690 1.00 8.79 C ATOM 474 CD2 LEU 139 2.893 14.126 -12.755 1.00 8.19 C ATOM 475 N VAL 140 3.859 15.148 -7.372 1.00 4.66 N ATOM 476 CA VAL 140 3.936 14.801 -5.956 1.00 5.45 C ATOM 477 C VAL 140 3.528 16.011 -5.124 1.00 5.28 C ATOM 478 O VAL 140 3.666 17.143 -5.573 1.00 7.38 O ATOM 479 CB VAL 140 5.402 14.382 -5.573 1.00 5.75 C ATOM 480 CG1 VAL 140 5.478 13.928 -4.115 1.00 8.20 C ATOM 481 CG2 VAL 140 5.901 13.259 -6.486 1.00 7.81 C ATOM 482 N GLU 141 2.950 15.768 -3.951 1.00 5.24 N ATOM 483 CA GLU 141 2.566 16.853 -3.056 1.00 5.72 C ATOM 484 C GLU 141 3.682 17.052 -2.045 1.00 4.92 C ATOM 485 O GLU 141 4.400 16.108 -1.728 1.00 5.96 O ATOM 486 CB GLU 141 1.263 16.525 -2.318 1.00 6.12 C ATOM 487 CG GLU 141 0.045 16.445 -3.223 1.00 6.57 C ATOM 488 CD GLU 141 -1.255 16.401 -2.446 1.00 11.45 C ATOM 489 OE1 GLU 141 -1.336 15.699 -1.425 1.00 14.57 O ATOM 490 OE2 GLU 141 -2.210 17.067 -2.850 1.00 11.81 O ATOM 491 N SER 142 3.810 18.271 -1.525 1.00 9.13 N ATOM 492 CA SER 142 4.832 18.600 -0.524 1.00 10.25 C ATOM 493 C SER 142 4.715 17.708 0.700 1.00 10.87 C ATOM 494 O SER 142 3.611 17.427 1.162 1.00 10.84 O ATOM 495 CB SER 142 4.689 20.048 -0.059 1.00 12.81 C ATOM 496 OG SER 142 5.072 20.951 -1.067 1.00 17.28 O ATOM 497 N GLY 143 5.858 17.300 1.240 1.00 8.71 N ATOM 498 CA GLY 143 5.873 16.445 2.413 1.00 8.11 C ATOM 499 C GLY 143 5.749 14.963 2.138 1.00 8.71 C ATOM 500 O GLY 143 5.815 14.159 3.064 1.00 10.48 O ATOM 501 N GLN 144 5.591 14.587 0.871 1.00 9.41 N ATOM 502 CA GLN 144 5.462 13.182 0.519 1.00 9.20 C ATOM 503 C GLN 144 6.803 12.538 0.193 1.00 7.15 C ATOM 504 O GLN 144 7.692 13.171 -0.376 1.00 5.09 O ATOM 505 CB GLN 144 4.493 12.991 -0.652 1.00 12.96 C ATOM 506 CG GLN 144 3.056 13.370 -0.329 1.00 20.14 C ATOM 507 CD GLN 144 2.554 12.727 0.956 1.00 28.86 C ATOM 508 OE1 GLN 144 2.543 11.501 1.091 1.00 30.21 O ATOM 509 NE2 GLN 144 2.138 13.557 1.909 1.00 31.30 N ATOM 510 N PRO 145 6.993 11.291 0.632 1.00 9.51 N ATOM 511 CA PRO 145 8.243 10.580 0.365 1.00 8.00 C ATOM 512 C PRO 145 8.343 10.187 -1.109 1.00 8.62 C ATOM 513 O PRO 145 7.336 9.877 -1.743 1.00 9.37 O ATOM 514 CB PRO 145 8.151 9.360 1.285 1.00 11.79 C ATOM 515 CG PRO 145 6.675 9.138 1.450 1.00 14.92 C ATOM 516 CD PRO 145 6.136 10.541 1.569 1.00 11.62 C ATOM 517 N VAL 146 9.544 10.280 -1.669 1.00 7.69 N ATOM 518 CA VAL 146 9.775 9.912 -3.061 1.00 7.46 C ATOM 519 C VAL 146 10.919 8.907 -3.132 1.00 6.73 C ATOM 520 O VAL 146 11.766 8.864 -2.251 1.00 6.32 O ATOM 521 CB VAL 146 10.084 11.144 -3.966 1.00 4.91 C ATOM 522 CG1 VAL 146 8.843 12.028 -4.103 1.00 5.52 C ATOM 523 CG2 VAL 146 11.248 11.945 -3.407 1.00 3.91 C ATOM 524 N GLU 147 10.896 8.075 -4.164 1.00 9.52 N ATOM 525 CA GLU 147 11.902 7.046 -4.387 1.00 11.82 C ATOM 526 C GLU 147 12.882 7.508 -5.462 1.00 7.74 C ATOM 527 O GLU 147 12.631 8.487 -6.165 1.00 6.40 O ATOM 528 CB GLU 147 11.215 5.773 -4.882 1.00 17.03 C ATOM 529 CG GLU 147 10.149 5.229 -3.952 1.00 31.59 C ATOM 530 CD GLU 147 9.406 4.037 -4.539 1.00 41.65 C ATOM 531 OE1 GLU 147 9.262 3.951 -5.783 1.00 44.76 O ATOM 532 OE2 GLU 147 8.969 3.176 -3.744 1.00 48.46 O ATOM 533 N PHE 148 13.993 6.791 -5.591 1.00 7.46 N ATOM 534 CA PHE 148 14.988 7.110 -6.596 1.00 6.82 C ATOM 535 C PHE 148 14.301 6.899 -7.945 1.00 5.58 C ATOM 536 O PHE 148 13.546 5.942 -8.107 1.00 7.72 O ATOM 537 CB PHE 148 16.188 6.164 -6.466 1.00 10.39 C ATOM 538 CG PHE 148 17.234 6.368 -7.521 1.00 9.38 C ATOM 539 CD1 PHE 148 18.192 7.351 -7.378 1.00 11.05 C ATOM 540 CD2 PHE 148 17.229 5.606 -8.674 1.00 11.00 C ATOM 541 CE1 PHE 148 19.123 7.575 -8.373 1.00 11.51 C ATOM 542 CE2 PHE 148 18.156 5.829 -9.670 1.00 11.45 C ATOM 543 CZ PHE 148 19.102 6.816 -9.515 1.00 13.98 C ATOM 544 N ASP 149 14.530 7.815 -8.881 1.00 6.91 N ATOM 545 CA ASP 149 13.955 7.757 -10.229 1.00 6.85 C ATOM 546 C ASP 149 12.453 8.017 -10.330 1.00 6.91 C ATOM 547 O ASP 149 11.862 7.895 -11.408 1.00 8.06 O ATOM 548 CB ASP 149 14.299 6.438 -10.923 1.00 7.64 C ATOM 549 CG ASP 149 15.372 6.597 -11.975 1.00 11.62 C ATOM 550 OD1 ASP 149 15.711 7.752 -12.308 1.00 10.50 O ATOM 551 OD2 ASP 149 15.881 5.572 -12.475 1.00 13.27 O ATOM 552 N GLU 150 11.841 8.432 -9.227 1.00 8.12 N ATOM 553 CA GLU 150 10.413 8.711 -9.234 1.00 7.90 C ATOM 554 C GLU 150 10.107 10.029 -9.953 1.00 3.70 C ATOM 555 O GLU 150 10.783 11.033 -9.741 1.00 3.66 O ATOM 556 CB GLU 150 9.865 8.748 -7.807 1.00 10.95 C ATOM 557 CG GLU 150 8.393 9.098 -7.757 1.00 9.13 C ATOM 558 CD GLU 150 7.734 8.782 -6.439 1.00 11.07 C ATOM 559 OE1 GLU 150 8.399 8.249 -5.538 1.00 8.85 O ATOM 560 OE2 GLU 150 6.529 9.065 -6.311 1.00 11.99 O ATOM 561 N PRO 151 9.124 10.018 -10.873 1.00 6.66 N ATOM 562 CA PRO 151 8.742 11.226 -11.614 1.00 6.44 C ATOM 563 C PRO 151 8.237 12.311 -10.665 1.00 5.82 C ATOM 564 O PRO 151 7.376 12.076 -9.813 1.00 5.30 O ATOM 565 CB PRO 151 7.627 10.727 -12.535 1.00 5.75 C ATOM 566 CG PRO 151 7.999 9.313 -12.779 1.00 7.46 C ATOM 567 CD PRO 151 8.427 8.836 -11.409 1.00 8.57 C ATOM 568 N LEU 152 8.761 13.511 -10.845 1.00 5.02 N ATOM 569 CA LEU 152 8.398 14.639 -10.003 1.00 4.87 C ATOM 570 C LEU 152 7.697 15.764 -10.747 1.00 6.71 C ATOM 571 O LEU 152 6.647 16.238 -10.317 1.00 7.05 O ATOM 572 CB LEU 152 9.649 15.219 -9.347 1.00 5.18 C ATOM 573 CG LEU 152 10.529 14.285 -8.518 1.00 5.03 C ATOM 574 CD1 LEU 152 11.745 15.078 -8.032 1.00 6.89 C ATOM 575 CD2 LEU 152 9.743 13.721 -7.336 1.00 3.94 C ATOM 576 N VAL 153 8.289 16.196 -11.855 1.00 4.34 N ATOM 577 CA VAL 153 7.758 17.315 -12.623 1.00 6.50 C ATOM 578 C VAL 153 7.844 17.010 -14.111 1.00 7.05 C ATOM 579 O VAL 153 8.764 16.336 -14.563 1.00 7.04 O ATOM 580 CB VAL 153 8.578 18.618 -12.325 1.00 7.44 C ATOM 581 CG1 VAL 153 8.009 19.818 -13.087 1.00 6.22 C ATOM 582 CG2 VAL 153 8.608 18.908 -10.812 1.00 5.31 C ATOM 583 N VAL 154 6.846 17.466 -14.853 1.00 7.10 N ATOM 584 CA VAL 154 6.800 17.287 -16.296 1.00 6.25 C ATOM 585 C VAL 154 6.942 18.664 -16.945 1.00 5.43 C ATOM 586 O VAL 154 6.239 19.610 -16.587 1.00 5.52 O ATOM 587 CB VAL 154 5.470 16.628 -16.734 1.00 5.83 C ATOM 588 CG1 VAL 154 5.493 16.333 -18.229 1.00 7.24 C ATOM 589 CG2 VAL 154 5.239 15.342 -15.949 1.00 9.64 C ATOM 590 N ILE 155 7.874 18.774 -17.887 1.00 6.91 N ATOM 591 CA ILE 155 8.143 20.016 -18.600 1.00 8.22 C ATOM 592 C ILE 155 7.878 19.781 -20.089 1.00 9.95 C ATOM 593 O ILE 155 8.357 18.798 -20.658 1.00 12.34 O ATOM 594 CB ILE 155 9.611 20.460 -18.375 1.00 8.32 C ATOM 595 CG1 ILE 155 9.834 20.792 -16.891 1.00 8.00 C ATOM 596 CG2 ILE 155 9.956 21.663 -19.257 1.00 9.67 C ATOM 597 CD1 ILE 155 11.281 21.009 -16.523 1.00 16.54 C ATOM 598 N GLU 156 7.089 20.672 -20.679 1.00 12.14 N ATOM 599 CA GLU 156 6.702 20.622 -22.085 1.00 14.65 C ATOM 600 C AGLU 156 7.439 21.703 -22.875 0.52 13.25 C ATOM 601 C BGLU 156 5.535 19.661 -22.345 0.16 14.33 C ATOM 602 O AGLU 156 8.016 21.380 -23.932 0.52 16.95 O ATOM 603 O BGLU 156 4.385 20.062 -22.048 0.16 15.63 O ATOM 604 CB AGLU 156 5.191 20.778 -22.231 0.52 17.68 C ATOM 605 CB BGLU 156 7.905 20.338 -22.982 0.16 13.97 C ATOM 606 CG AGLU 156 4.633 20.246 -23.543 0.52 24.87 C ATOM 607 CG BGLU 156 8.961 21.419 -22.880 0.16 13.64 C ATOM 608 CD AGLU 156 3.440 19.338 -23.333 0.52 26.19 C ATOM 609 CD BGLU 156 10.097 21.208 -23.837 0.16 13.53 C ATOM 610 OE1AGLU 156 2.380 19.834 -22.889 0.52 27.75 O ATOM 611 OE1BGLU 156 9.840 21.245 -25.058 0.16 14.93 O ATOM 612 OE2AGLU 156 3.560 18.119 -23.588 0.52 27.65 O ATOM 613 OE2BGLU 156 11.244 21.043 -23.374 0.16 12.58 O ATOM 614 OXTAGLU 156 7.463 22.858 -22.417 0.52 7.40 O ATOM 615 OXTBGLU 156 5.753 18.529 -22.824 0.16 16.74 O TER 616 GLU 156 HETATM 617 O HOH 201 0.000 18.630 -11.302 1.00 21.71 O HETATM 618 O HOH 202 7.764 24.030 -6.545 1.00 5.41 O HETATM 619 O HOH 203 0.762 24.384 -9.609 1.00 15.43 O HETATM 620 O HOH 204 16.314 8.618 2.611 1.00 36.28 O HETATM 621 O HOH 206 5.394 10.356 -8.865 1.00 12.59 O HETATM 622 O HOH 207 15.275 13.588 -14.391 1.00 18.63 O HETATM 623 O HOH 209 17.015 9.992 -11.217 1.00 15.77 O HETATM 624 O HOH 210 -0.270 15.714 -8.717 1.00 22.05 O HETATM 625 O HOH 213 1.094 19.475 0.641 1.00 30.54 O HETATM 626 O HOH 214 16.851 15.156 -11.214 1.00 27.97 O HETATM 627 O HOH 215 18.903 27.193 -9.122 1.00 42.64 O HETATM 628 O HOH 216 19.176 19.050 -10.343 1.00 21.32 O HETATM 629 O HOH 217 17.336 28.143 -5.635 1.00 38.54 O HETATM 630 O HOH 218 10.615 29.220 -21.598 1.00 64.83 O HETATM 631 O HOH 220 20.684 10.017 10.021 1.00 43.38 O HETATM 632 O HOH 222 18.012 30.459 -11.766 1.00 38.18 O HETATM 633 O HOH 223 -3.544 13.916 -0.943 1.00 29.14 O HETATM 634 O HOH 224 21.022 20.215 -19.680 1.00 58.91 O HETATM 635 O HOH 226 11.365 8.868 2.325 1.00 38.91 O HETATM 636 O HOH 227 20.540 21.253 5.962 1.00 35.54 O HETATM 637 O HOH 229 21.086 22.949 -1.159 1.00 46.82 O HETATM 638 O HOH 231 5.472 9.785 -3.947 1.00 18.91 O HETATM 639 O HOH 236 21.744 10.285 -8.020 1.00 34.73 O HETATM 640 O HOH 251 2.855 19.877 -5.326 1.00 19.00 O HETATM 641 O HOH 252 0.100 23.422 -6.225 1.00 22.02 O HETATM 642 O HOH 254 7.338 6.926 -3.362 1.00 25.14 O HETATM 643 O HOH 255 -0.977 17.817 -7.040 1.00 24.54 O HETATM 644 O HOH 257 11.120 4.890 -9.052 1.00 39.14 O HETATM 645 O HOH 258 0.809 24.029 -18.577 1.00 31.91 O HETATM 646 O HOH 260 8.648 5.966 -1.158 1.00 33.83 O HETATM 647 O HOH 261 19.284 29.876 -18.544 1.00 39.02 O HETATM 648 O HOH 262 18.957 22.807 4.158 1.00 33.43 O HETATM 649 O HOH 263 13.452 2.523 -9.550 1.00 57.00 O HETATM 650 O HOH 264 8.368 33.190 -0.633 1.00 38.37 O HETATM 651 O HOH 265 4.084 27.450 2.171 1.00 57.91 O HETATM 652 O HOH 266 16.121 2.906 -11.198 1.00 36.83 O HETATM 653 O HOH 267 21.731 13.252 -4.949 1.00 44.90 O HETATM 654 O HOH 270 2.917 10.539 -3.888 1.00 46.05 O HETATM 655 O HOH 271 21.988 14.950 9.369 1.00 59.03 O HETATM 656 O HOH 272 20.588 22.224 -14.542 1.00 41.62 O HETATM 657 O HOH 274 1.391 10.616 -11.539 1.00 34.70 O HETATM 658 O HOH 276 22.225 22.046 -17.829 1.00 64.80 O HETATM 659 O HOH 279 10.882 7.266 0.212 1.00 35.60 O HETATM 660 O HOH 282 21.421 23.780 -6.793 1.00 58.87 O HETATM 661 O HOH 302 20.241 9.963 -11.052 1.00 52.57 O HETATM 662 O HOH 303 21.509 21.353 -3.613 1.00 28.83 O HETATM 663 O HOH 304 8.544 21.433 6.405 1.00 35.19 O HETATM 664 O HOH 305 3.081 29.220 -3.825 1.00 27.76 O HETATM 665 O HOH 306 16.638 11.249 -13.891 1.00 47.30 O HETATM 666 O HOH 308 -0.134 13.081 -1.597 1.00 32.67 O HETATM 667 O HOH 309 17.495 17.616 -13.031 1.00 38.50 O HETATM 668 O HOH 311 6.505 22.467 4.691 1.00 38.39 O HETATM 669 O HOH 312 6.863 25.431 -23.383 1.00 34.25 O HETATM 670 O HOH 314 4.707 8.408 -10.462 1.00 40.91 O HETATM 671 O HOH 316 7.421 22.184 -26.452 1.00 65.58 O HETATM 672 O HOH 317 11.576 9.743 -17.984 1.00 32.73 O HETATM 673 O HOH 321 1.848 13.088 -3.638 1.00 20.31 O HETATM 674 O HOH 322 16.819 15.729 -15.056 1.00 54.20 O HETATM 675 O HOH 323 5.616 27.105 -25.878 1.00 51.62 O HETATM 676 O HOH 326 6.598 22.578 0.653 1.00 28.19 O HETATM 677 O HOH 327 1.339 25.965 -4.542 1.00 50.14 O HETATM 678 O HOH 328 3.460 25.314 -2.722 1.00 46.22 O HETATM 679 O HOH 329 18.443 29.611 -14.461 1.00 33.26 O HETATM 680 O HOH 330 15.862 32.006 -14.980 1.00 48.32 O HETATM 681 O HOH 331 19.109 32.444 -13.435 1.00 63.66 O HETATM 682 O HOH 334 8.842 31.493 -7.198 1.00 38.75 O HETATM 683 O HOH 335 0.032 21.747 -23.315 1.00 54.96 O HETATM 684 O HOH 336 2.627 22.012 -20.955 1.00 43.32 O HETATM 685 O HOH 337 -1.002 21.772 -17.956 1.00 32.01 O HETATM 686 O HOH 339 10.661 1.307 -2.288 1.00 35.84 O HETATM 687 O HOH 340 10.833 24.023 11.059 1.00 48.75 O HETATM 688 O HOH 351 21.731 30.766 -15.381 1.00 58.18 O HETATM 689 O HOH 353 3.403 27.549 -0.650 1.00 43.41 O HETATM 690 O HOH 354 4.476 24.501 5.073 1.00 48.83 O HETATM 691 C11 BTN 122 13.970 19.357 9.427 1.00 33.49 C HETATM 692 O11 BTN 122 13.449 18.259 9.601 1.00 36.32 O HETATM 693 C10 BTN 122 13.213 20.634 9.732 1.00 30.01 C HETATM 694 C9 BTN 122 12.268 21.064 8.611 1.00 27.06 C HETATM 695 C8 BTN 122 13.012 21.325 7.318 1.00 23.16 C HETATM 696 C7 BTN 122 12.210 22.204 6.389 1.00 18.54 C HETATM 697 C2 BTN 122 12.786 22.299 4.970 1.00 14.72 C HETATM 698 S1 BTN 122 13.254 23.985 4.424 1.00 14.53 S HETATM 699 C6 BTN 122 13.149 23.440 2.682 1.00 10.74 C HETATM 700 C5 BTN 122 11.972 22.473 2.606 1.00 11.61 C HETATM 701 N1 BTN 122 10.740 23.208 2.369 1.00 11.28 N HETATM 702 C3 BTN 122 9.838 23.080 3.342 1.00 14.49 C HETATM 703 O3 BTN 122 8.692 23.519 3.336 1.00 13.78 O HETATM 704 N2 BTN 122 10.386 22.304 4.280 1.00 14.76 N HETATM 705 C4 BTN 122 11.723 21.831 3.945 1.00 11.16 C CONECT 348 347 691 CONECT 691 348 692 693 CONECT 692 691 CONECT 693 691 694 CONECT 694 693 695 CONECT 695 694 696 CONECT 696 695 697 CONECT 697 696 698 705 CONECT 698 697 699 CONECT 699 698 700 CONECT 700 699 701 705 CONECT 701 700 702 CONECT 702 701 703 704 CONECT 703 702 CONECT 704 702 705 CONECT 705 697 700 704 MASTER 223 0 1 0 6 0 0 6 704 1 16 7 END