PDB Full entry for 1MSI HEADER ANTIFREEZE PROTEIN 08-OCT-96 1MSI TITLE STRUCTURE OF ANTIFREEZE GLYCOPROTEIN QAE(HPLC 12) COMPND MOL_ID: 1; COMPND 2 MOLECULE: TYPE III ANTIFREEZE PROTEIN ISOFORM HPLC 12; COMPND 3 CHAIN: NULL; COMPND 4 SYNONYM: TYPE III ANTIFREEZE PROTEIN QAE ISOFORM; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: P64A, P65A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MACROZOARCES AMERICANUS; SOURCE 3 ORGANISM_COMMON: NORTH-ATLANTIC OCEAN POUT; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_PLASMID: PT7-7F KEYWDS ANTIFREEZE PROTEIN, MULTIGENE FAMILY, THERMAL HYSTERESIS EXPDTA X-RAY DIFFRACTION AUTHOR Z.JIA,C.I.DELUCA,H.CHAO,P.L.DAVIES REVDAT 1 24-DEC-97 1MSI 0 JRNL AUTH Z.JIA,C.I.DELUCA,H.CHAO,P.L.DAVIES JRNL TITL STRUCTURAL BASIS FOR THE BINDING OF A GLOBULAR JRNL TITL 2 ANTIFREEZE PROTEIN TO ICE JRNL REF NATURE V. 384 285 1996 JRNL REFN ASTM NATUAS UK ISSN 0028-0836 0006 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH Z.JIA,C.I.DELUCA,H.CHAO,P.L.DAVIES REMARK 1 TITL ERRATUM. STRUCTURAL BASIS FOR THE BINDING OF A REMARK 1 TITL 2 GLOBULAR ANTIFREEZE PROTEIN TO ICE REMARK 1 REF NATURE V. 385 555 1997 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 0006 REMARK 1 REFERENCE 2 REMARK 1 AUTH Z.JIA,C.I.DELUCA,P.L.DAVIES REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY REMARK 1 TITL 2 CRYSTALLOGRAPHIC STUDIES ON TYPE III ANTIFREEZE REMARK 1 TITL 3 PROTEIN REMARK 1 REF PROTEIN SCI. V. 4 1236 1995 REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368 0795 REMARK 1 REFERENCE 3 REMARK 1 AUTH H.CHAO,P.L.DAVIES,B.D.SYKES,F.D.SONNICHSEN REMARK 1 TITL USE OF PROLINE MUTANTS TO HELP SOLVE THE NMR REMARK 1 TITL 2 SOLUTION STRUCTURE OF TYPE III ANTIFREEZE PROTEIN REMARK 1 REF PROTEIN SCI. V. 2 1411 1993 REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368 0795 REMARK 1 REFERENCE 4 REMARK 1 AUTH C.L.HEW,N.C.WANG,S.JOSHI,G.L.FLETCHER,G.K.SCOTT, REMARK 1 AUTH 2 P.H.HAYES,B.BUETTNER,P.L.DAVIES REMARK 1 TITL MULTIPLE GENES PROVIDE THE BASIS FOR ANTIFREEZE REMARK 1 TITL 2 PROTEIN DIVERSITY AND DOSAGE IN THE OCEAN POUT, REMARK 1 TITL 3 MACROZOARCES AMERICANUS REMARK 1 REF J.BIOL.CHEM. V. 263 12049 1988 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 0071 REMARK 2 REMARK 2 RESOLUTION. 1.25 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.25 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.6 REMARK 3 NUMBER OF REFLECTIONS : 46873 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : FREE R REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.198 REMARK 3 FREE R VALUE : 0.225 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5. REMARK 3 FREE R VALUE TEST SET COUNT : 779 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.25 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.31 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.01 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1876 REMARK 3 BIN R VALUE (WORKING SET) : 0.3109 REMARK 3 BIN FREE R VALUE : 0.3425 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5. REMARK 3 BIN FREE R VALUE TEST SET COUNT : 90 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 : 482 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 90 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 15.46 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.5 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 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.014 REMARK 3 BOND ANGLES (DEGREES) : 3.045 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 26.333 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.642 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; 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 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PARAM19X.PRO REMARK 3 PARAMETER FILE 2 : NULL REMARK 3 TOPOLOGY FILE 1 : TOPH19X.PRO REMARK 3 TOPOLOGY FILE 2 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 FINAL RMS COORD. SHIFT 0.528 ANGSTROMS REMARK 4 REMARK 4 1MSI COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 30-MAR-1995 REMARK 200 TEMPERATURE (KELVIN) : 277 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : STATION REMARK 200 BEAMLINE : X11, BENDING MAGNET REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.927 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : SMALL 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 : 16529 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.25 REMARK 200 RESOLUTION RANGE LOW (A) : 50. REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.0 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.6 REMARK 200 DATA REDUNDANCY : 2.8 REMARK 200 R MERGE (I) : 0.049 REMARK 200 R SYM (I) : 0.049 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 24.1 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.25 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.31 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.1 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.557 REMARK 200 R SYM FOR SHELL (I) : 0.557 REMARK 200 <I/SIGMA(I)> FOR SHELL : 1.64 REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 30. 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 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 1/2-X,-Y,1/2+Z REMARK 290 3555 -X,1/2+Y,1/2-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 16.16397 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 22.74174 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.44617 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 22.74174 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.16397 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.44617 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL 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 0 HOH 154 DISTANCE = 5.85 ANGSTROMS REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: STRIDE REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: STRIDE REMARK 999 REMARK 999 SEQUENCE REMARK 999 ALA 0 - ALA 0 - MISSING FROM SWS P19614 REMARK 999 1MSI SWS P19614 66 - 66 NOT IN ATOMS LIST DBREF 1MSI 1 65 SWS P19614 ANPC_MACAM 1 65 SEQADV 1MSI ALA 1 SWS P19614 ASN 1 CONFLICT SEQADV 1MSI ALA 64 SWS P19614 PRO 64 ENGINEERED SEQADV 1MSI ALA 65 SWS P19614 PRO 65 ENGINEERED SEQRES 1 70 ALA ALA GLN ALA SER VAL VAL ALA ASN GLN LEU ILE PRO SEQRES 2 70 ILE ASN THR ALA LEU THR LEU VAL MET MET ARG SER GLU SEQRES 3 70 VAL VAL THR PRO VAL GLY ILE PRO ALA GLU ASP ILE PRO SEQRES 4 70 ARG LEU VAL SER MET GLN VAL ASN ARG ALA VAL PRO LEU SEQRES 5 70 GLY THR THR LEU MET PRO ASP MET VAL LYS GLY TYR ALA SEQRES 6 70 ALA LYS ASP GLU LEU FORMUL 2 HOH *90(H2 O1) HELIX 1 H ILE 37 LEU 40 1 4 SHEET 1 S1 3 MET 22 VAL 26 0 SHEET 2 S1 3 ALA 3 ALA 7 -1 O VAL 6 N ARG 23 SHEET 3 S1 3 THR 53 THR 54 -1 O THR 53 N ALA 7 SHEET 1 S2 3 THR 15 LEU 17 0 SHEET 2 S2 3 MET 43 VAL 45 -1 O MET 43 N LEU 17 SHEET 3 S2 3 VAL 60 GLY 62 -1 N LYS 61 O GLN 44 CISPEP 1 THR 28 PRO 29 0 -3.06 CRYST1 32.328 38.893 45.483 90.00 90.00 90.00 P 21 21 21 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 0.030933 0.000000 0.000000 0.00000 SCALE2 0.000000 0.025712 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021986 0.00000 ATOM 1 N ALA 0 20.699 25.172 29.337 1.00 45.87 N ATOM 2 CA ALA 0 19.334 25.581 29.106 1.00 45.84 C ATOM 3 C ALA 0 19.049 25.222 27.648 1.00 45.36 C ATOM 4 O ALA 0 19.348 24.069 27.294 1.00 47.11 O ATOM 5 CB ALA 0 19.170 27.099 29.347 1.00 46.09 C ATOM 6 1H ALA 0 20.812 24.178 29.031 1.00 0.00 H ATOM 7 2H ALA 0 21.357 25.790 28.830 1.00 0.00 H ATOM 8 3H ALA 0 20.900 25.247 30.346 1.00 0.00 H ATOM 9 N ALA 1 18.618 26.069 26.714 1.00 43.72 N ATOM 10 CA ALA 1 18.180 25.622 25.403 1.00 41.64 C ATOM 11 C ALA 1 19.159 25.121 24.326 1.00 39.88 C ATOM 12 O ALA 1 19.074 25.511 23.151 1.00 40.27 O ATOM 13 CB ALA 1 17.304 26.752 24.857 1.00 42.68 C ATOM 14 H ALA 1 18.594 27.036 26.884 1.00 0.00 H ATOM 15 N GLN 2 20.064 24.189 24.661 1.00 36.44 N ATOM 16 CA GLN 2 20.954 23.585 23.684 1.00 33.56 C ATOM 17 C GLN 2 20.077 22.429 23.183 1.00 30.91 C ATOM 18 O GLN 2 19.541 21.635 23.976 1.00 30.96 O ATOM 19 CB AGLN 2 22.235 23.103 24.396 0.27 33.53 C ATOM 20 CB BGLN 2 22.207 23.111 24.396 0.43 33.60 C ATOM 21 CG AGLN 2 22.889 21.835 23.826 0.27 34.12 C ATOM 22 CG BGLN 2 22.953 21.845 23.882 0.43 34.70 C ATOM 23 CD AGLN 2 24.322 21.948 23.314 0.27 34.12 C ATOM 24 CD BGLN 2 23.641 21.918 22.515 0.43 34.75 C ATOM 25 OE1AGLN 2 24.822 23.022 22.956 0.27 34.17 O ATOM 26 OE1BGLN 2 23.280 22.645 21.572 0.43 34.49 O ATOM 27 NE2AGLN 2 25.030 20.835 23.224 0.27 33.83 N ATOM 28 NE2BGLN 2 24.686 21.111 22.435 0.43 35.04 N ATOM 29 H AGLN 2 20.062 23.815 25.562 0.50 0.00 H ATOM 30 H BGLN 2 20.084 23.813 25.561 0.50 0.00 H ATOM 31 1HE2AGLN 2 25.968 20.870 22.945 0.50 0.00 H ATOM 32 1HE2BGLN 2 25.274 21.038 21.653 0.50 0.00 H ATOM 33 2HE2AGLN 2 24.585 19.988 23.440 0.50 0.00 H ATOM 34 2HE2BGLN 2 24.816 20.516 23.208 0.50 0.00 H ATOM 35 N ALA 3 19.863 22.406 21.883 1.00 26.07 N ATOM 36 CA ALA 3 19.037 21.414 21.251 1.00 22.18 C ATOM 37 C ALA 3 19.868 20.205 20.867 1.00 20.05 C ATOM 38 O ALA 3 21.035 20.315 20.453 1.00 20.03 O ATOM 39 CB ALA 3 18.425 21.969 19.974 1.00 22.50 C ATOM 40 H ALA 3 20.364 23.010 21.303 1.00 0.00 H ATOM 41 N SER 4 19.264 19.027 20.955 1.00 16.25 N ATOM 42 CA SER 4 19.913 17.818 20.504 1.00 13.59 C ATOM 43 C SER 4 19.189 17.245 19.312 1.00 12.53 C ATOM 44 O SER 4 18.032 17.601 19.013 1.00 12.48 O ATOM 45 CB SER 4 19.888 16.782 21.572 1.00 13.69 C ATOM 46 OG SER 4 20.418 17.283 22.767 1.00 14.41 O ATOM 47 H SER 4 18.416 18.944 21.428 1.00 0.00 H ATOM 48 HG SER 4 19.784 17.917 23.124 1.00 0.00 H ATOM 49 N VAL 5 19.876 16.326 18.655 1.00 11.54 N ATOM 50 CA VAL 5 19.279 15.568 17.553 1.00 11.45 C ATOM 51 C VAL 5 18.360 14.523 18.178 1.00 10.38 C ATOM 52 O VAL 5 18.774 13.790 19.076 1.00 10.57 O ATOM 53 CB VAL 5 20.370 14.881 16.716 1.00 12.09 C ATOM 54 CG1 VAL 5 19.782 14.125 15.558 1.00 12.38 C ATOM 55 CG2 VAL 5 21.289 15.946 16.131 1.00 12.61 C ATOM 56 H VAL 5 20.805 16.134 18.905 1.00 0.00 H ATOM 57 N VAL 6 17.120 14.456 17.696 1.00 10.74 N ATOM 58 CA VAL 6 16.071 13.559 18.183 1.00 10.20 C ATOM 59 C VAL 6 15.553 12.816 16.939 1.00 10.43 C ATOM 60 O VAL 6 15.340 13.407 15.869 1.00 10.70 O ATOM 61 CB VAL 6 14.914 14.392 18.852 1.00 10.42 C ATOM 62 CG1 VAL 6 13.721 13.533 19.174 1.00 11.57 C ATOM 63 CG2 VAL 6 15.389 14.956 20.157 1.00 10.65 C ATOM 64 H VAL 6 16.898 14.999 16.904 1.00 0.00 H ATOM 65 N ALA 7 15.325 11.509 17.051 1.00 9.84 N ATOM 66 CA ALA 7 14.834 10.678 15.963 1.00 9.87 C ATOM 67 C ALA 7 13.426 11.100 15.595 1.00 9.96 C ATOM 68 O ALA 7 12.508 11.153 16.410 1.00 11.10 O ATOM 69 CB ALA 7 14.799 9.218 16.387 1.00 9.29 C ATOM 70 H ALA 7 15.486 11.079 17.913 1.00 0.00 H ATOM 71 N ASN 8 13.263 11.486 14.353 1.00 11.11 N ATOM 72 CA ASN 8 11.994 11.963 13.813 1.00 12.45 C ATOM 73 C ASN 8 11.188 10.793 13.318 1.00 13.92 C ATOM 74 O ASN 8 10.027 10.947 12.954 1.00 14.70 O ATOM 75 CB ASN 8 12.266 12.935 12.679 1.00 12.24 C ATOM 76 CG ASN 8 10.992 13.517 12.102 1.00 15.95 C ATOM 77 OD1 ASN 8 10.681 13.460 10.907 1.00 18.68 O ATOM 78 ND2 ASN 8 10.195 14.122 12.972 1.00 13.78 N ATOM 79 H ASN 8 14.042 11.448 13.775 1.00 0.00 H ATOM 80 1HD2 ASN 8 9.273 14.277 12.694 1.00 0.00 H ATOM 81 2HD2 ASN 8 10.555 14.286 13.866 1.00 0.00 H ATOM 82 N GLN 9 11.747 9.590 13.316 1.00 14.49 N ATOM 83 CA GLN 9 11.060 8.366 12.954 1.00 15.75 C ATOM 84 C GLN 9 11.869 7.253 13.595 1.00 15.12 C ATOM 85 O GLN 9 12.956 7.536 14.129 1.00 14.67 O ATOM 86 CB GLN 9 11.018 8.229 11.435 1.00 19.15 C ATOM 87 CG GLN 9 12.406 8.301 10.846 1.00 24.32 C ATOM 88 CD GLN 9 12.452 7.858 9.411 1.00 26.47 C ATOM 89 OE1 GLN 9 12.102 8.616 8.515 1.00 26.31 O ATOM 90 NE2 GLN 9 12.886 6.617 9.202 1.00 27.15 N ATOM 91 H GLN 9 12.681 9.500 13.607 1.00 0.00 H ATOM 92 1HE2 GLN 9 12.925 6.281 8.289 1.00 0.00 H ATOM 93 2HE2 GLN 9 13.126 6.082 9.992 1.00 0.00 H ATOM 94 N LEU 10 11.375 6.010 13.653 1.00 14.43 N ATOM 95 CA LEU 10 12.227 4.931 14.133 1.00 15.23 C ATOM 96 C LEU 10 13.376 4.833 13.134 1.00 14.64 C ATOM 97 O LEU 10 13.139 4.757 11.915 1.00 16.26 O ATOM 98 CB LEU 10 11.489 3.569 14.176 1.00 17.44 C ATOM 99 CG LEU 10 12.411 2.330 14.217 1.00 18.69 C ATOM 100 CD1 LEU 10 12.720 1.935 15.614 1.00 20.23 C ATOM 101 CD2 LEU 10 11.742 1.204 13.509 1.00 22.41 C ATOM 102 H LEU 10 10.472 5.802 13.333 1.00 0.00 H ATOM 103 N ILE 11 14.630 4.861 13.565 1.00 13.44 N ATOM 104 CA ILE 11 15.757 4.663 12.671 1.00 12.23 C ATOM 105 C ILE 11 16.221 3.231 12.887 1.00 12.58 C ATOM 106 O ILE 11 16.637 2.868 13.988 1.00 12.24 O ATOM 107 CB ILE 11 16.840 5.668 13.024 1.00 12.73 C ATOM 108 CG1 ILE 11 16.264 7.079 12.971 1.00 12.77 C ATOM 109 CG2 ILE 11 17.990 5.543 12.020 1.00 14.42 C ATOM 110 CD1 ILE 11 17.244 8.062 13.567 1.00 12.85 C ATOM 111 H ILE 11 14.795 5.046 14.508 1.00 0.00 H ATOM 112 N PRO 12 16.133 2.341 11.901 1.00 13.40 N ATOM 113 CA PRO 12 16.481 0.931 12.048 1.00 13.32 C ATOM 114 C PRO 12 17.974 0.782 12.263 1.00 13.20 C ATOM 115 O PRO 12 18.775 1.619 11.823 1.00 13.75 O ATOM 116 CB PRO 12 16.021 0.268 10.747 1.00 14.97 C ATOM 117 CG PRO 12 15.052 1.273 10.185 1.00 15.45 C ATOM 118 CD PRO 12 15.688 2.611 10.536 1.00 14.76 C ATOM 119 N ILE 13 18.382 -0.332 12.853 1.00 14.05 N ATOM 120 CA ILE 13 19.782 -0.656 13.026 1.00 14.06 C ATOM 121 C ILE 13 20.515 -0.621 11.693 1.00 14.09 C ATOM 122 O ILE 13 19.958 -0.891 10.624 1.00 13.03 O ATOM 123 CB ILE 13 19.849 -2.061 13.723 1.00 15.74 C ATOM 124 CG1 ILE 13 21.290 -2.275 14.195 1.00 17.72 C ATOM 125 CG2 ILE 13 19.397 -3.222 12.803 1.00 14.27 C ATOM 126 CD1 ILE 13 21.374 -3.432 15.226 1.00 18.97 C ATOM 127 H ILE 13 17.702 -0.961 13.152 1.00 0.00 H ATOM 128 N ASN 14 21.780 -0.215 11.715 1.00 14.95 N ATOM 129 CA ASN 14 22.649 -0.223 10.546 1.00 16.60 C ATOM 130 C ASN 14 22.040 0.459 9.344 1.00 16.46 C ATOM 131 O ASN 14 22.130 -0.004 8.198 1.00 16.97 O ATOM 132 CB ASN 14 23.024 -1.661 10.155 1.00 18.10 C ATOM 133 CG ASN 14 23.933 -2.312 11.162 1.00 22.53 C ATOM 134 OD1 ASN 14 24.764 -1.653 11.792 1.00 24.43 O ATOM 135 ND2 ASN 14 23.766 -3.595 11.460 1.00 25.10 N ATOM 136 H ASN 14 22.140 0.176 12.538 1.00 0.00 H ATOM 137 1HD2 ASN 14 24.442 -4.083 11.982 1.00 0.00 H ATOM 138 2HD2 ASN 14 22.937 -4.018 11.157 1.00 0.00 H ATOM 139 N THR 15 21.352 1.559 9.626 1.00 15.28 N ATOM 140 CA THR 15 20.748 2.297 8.544 1.00 16.38 C ATOM 141 C THR 15 21.412 3.662 8.499 1.00 15.12 C ATOM 142 O THR 15 21.745 4.219 9.550 1.00 15.61 O ATOM 143 CB THR 15 19.237 2.386 8.798 1.00 16.93 C ATOM 144 OG1 THR 15 18.772 1.014 8.803 1.00 18.96 O ATOM 145 CG2 THR 15 18.516 3.256 7.776 1.00 15.93 C ATOM 146 H THR 15 21.249 1.887 10.545 1.00 0.00 H ATOM 147 HG1 THR 15 19.065 0.654 9.660 1.00 0.00 H ATOM 148 N ALA 16 21.704 4.122 7.289 1.00 14.83 N ATOM 149 CA ALA 16 22.345 5.401 7.104 1.00 14.64 C ATOM 150 C ALA 16 21.323 6.502 7.330 1.00 14.93 C ATOM 151 O ALA 16 20.166 6.435 6.880 1.00 16.93 O ATOM 152 CB ALA 16 22.880 5.519 5.697 1.00 15.43 C ATOM 153 H ALA 16 21.391 3.625 6.498 1.00 0.00 H ATOM 154 N LEU 17 21.745 7.501 8.082 1.00 13.86 N ATOM 155 CA LEU 17 20.920 8.626 8.464 1.00 14.15 C ATOM 156 C LEU 17 20.663 9.569 7.318 1.00 14.30 C ATOM 157 O LEU 17 21.570 9.856 6.535 1.00 14.67 O ATOM 158 CB LEU 17 21.600 9.388 9.590 1.00 12.17 C ATOM 159 CG LEU 17 21.693 8.611 10.880 1.00 12.13 C ATOM 160 CD1 LEU 17 22.641 9.335 11.801 1.00 13.12 C ATOM 161 CD2 LEU 17 20.313 8.454 11.495 1.00 13.75 C ATOM 162 H LEU 17 22.664 7.474 8.412 1.00 0.00 H ATOM 163 N THR 18 19.422 10.007 7.158 1.00 15.16 N ATOM 164 CA THR 18 19.063 10.987 6.146 1.00 14.72 C ATOM 165 C THR 18 18.466 12.173 6.898 1.00 14.52 C ATOM 166 O THR 18 18.103 12.042 8.073 1.00 14.03 O ATOM 167 CB THR 18 18.037 10.386 5.177 1.00 15.50 C ATOM 168 OG1 THR 18 16.837 10.133 5.900 1.00 17.50 O ATOM 169 CG2 THR 18 18.539 9.089 4.560 1.00 16.88 C ATOM 170 H THR 18 18.707 9.721 7.757 1.00 0.00 H ATOM 171 HG1 THR 18 16.196 9.745 5.298 1.00 0.00 H ATOM 172 N LEU 19 18.290 13.342 6.294 1.00 15.61 N ATOM 173 CA LEU 19 17.723 14.492 6.972 1.00 16.31 C ATOM 174 C LEU 19 16.294 14.327 7.449 1.00 16.51 C ATOM 175 O LEU 19 15.934 14.935 8.470 1.00 18.02 O ATOM 176 CB LEU 19 17.777 15.717 6.077 1.00 17.86 C ATOM 177 CG LEU 19 19.152 16.276 5.865 1.00 17.80 C ATOM 178 CD1 LEU 19 19.125 17.268 4.706 1.00 19.62 C ATOM 179 CD2 LEU 19 19.629 16.906 7.155 1.00 18.16 C ATOM 180 H LEU 19 18.500 13.404 5.336 1.00 0.00 H ATOM 181 N VAL 20 15.439 13.519 6.809 1.00 16.09 N ATOM 182 CA VAL 20 14.071 13.342 7.325 1.00 16.75 C ATOM 183 C VAL 20 14.037 12.573 8.663 1.00 15.35 C ATOM 184 O VAL 20 13.027 12.562 9.372 1.00 15.11 O ATOM 185 CB VAL 20 13.152 12.587 6.314 1.00 17.72 C ATOM 186 CG1 VAL 20 13.141 13.357 4.999 1.00 21.79 C ATOM 187 CG2 VAL 20 13.636 11.167 6.063 1.00 19.18 C ATOM 188 H VAL 20 15.719 13.080 5.975 1.00 0.00 H ATOM 189 N MET 21 15.151 11.912 9.019 1.00 13.88 N ATOM 190 CA MET 21 15.229 11.124 10.227 1.00 13.69 C ATOM 191 C MET 21 15.548 11.940 11.469 1.00 12.71 C ATOM 192 O MET 21 15.424 11.434 12.590 1.00 13.02 O ATOM 193 CB MET 21 16.290 10.055 10.103 1.00 12.46 C ATOM 194 CG MET 21 15.834 8.989 9.149 1.00 13.38 C ATOM 195 SD MET 21 17.146 7.789 8.982 1.00 14.20 S ATOM 196 CE MET 21 16.591 6.921 7.527 1.00 14.94 C ATOM 197 H MET 21 15.940 11.955 8.438 1.00 0.00 H ATOM 198 N MET 22 15.919 13.207 11.331 1.00 11.87 N ATOM 199 CA MET 22 16.478 13.900 12.476 1.00 12.85 C ATOM 200 C MET 22 15.826 15.239 12.661 1.00 13.27 C ATOM 201 O MET 22 15.869 16.077 11.758 1.00 14.13 O ATOM 202 CB MET 22 17.994 14.099 12.277 1.00 13.58 C ATOM 203 CG MET 22 18.786 12.807 12.185 1.00 13.41 C ATOM 204 SD MET 22 20.523 13.093 11.879 1.00 14.89 S ATOM 205 CE MET 22 20.612 13.142 10.122 1.00 15.13 C ATOM 206 H MET 22 15.761 13.710 10.503 1.00 0.00 H ATOM 207 N ARG 23 15.209 15.450 13.805 1.00 12.41 N ATOM 208 CA ARG 23 14.684 16.770 14.106 1.00 13.03 C ATOM 209 C ARG 23 15.499 17.332 15.259 1.00 13.44 C ATOM 210 O ARG 23 16.406 16.641 15.736 1.00 13.93 O ATOM 211 CB ARG 23 13.246 16.674 14.494 1.00 14.41 C ATOM 212 CG ARG 23 12.988 15.811 15.668 1.00 17.19 C ATOM 213 CD ARG 23 11.496 15.843 15.758 1.00 20.98 C ATOM 214 NE ARG 23 11.118 15.223 17.017 1.00 26.84 N ATOM 215 CZ ARG 23 10.130 14.349 17.166 1.00 28.38 C ATOM 216 NH1 ARG 23 9.260 14.198 16.144 1.00 32.14 N ATOM 217 NH2 ARG 23 9.896 13.846 18.388 1.00 29.48 N ATOM 218 H ARG 23 15.234 14.754 14.496 1.00 0.00 H ATOM 219 HE ARG 23 11.566 15.547 17.843 1.00 0.00 H ATOM 220 1HH1 ARG 23 9.187 15.036 15.580 1.00 0.00 H ATOM 221 2HH1 ARG 23 8.467 13.582 16.205 1.00 0.00 H ATOM 222 1HH2 ARG 23 10.320 14.343 19.196 1.00 0.00 H ATOM 223 2HH2 ARG 23 9.146 13.200 18.611 1.00 0.00 H ATOM 224 N SER 24 15.282 18.526 15.766 1.00 13.92 N ATOM 225 CA SER 24 16.060 18.957 16.892 1.00 15.31 C ATOM 226 C SER 24 15.093 19.402 17.952 1.00 15.72 C ATOM 227 O SER 24 14.010 19.937 17.627 1.00 16.90 O ATOM 228 CB ASER 24 16.972 20.107 16.493 0.53 15.60 C ATOM 229 CB BSER 24 16.971 20.078 16.441 0.45 15.88 C ATOM 230 OG ASER 24 16.360 21.143 15.752 0.53 16.13 O ATOM 231 OG BSER 24 16.702 21.382 16.928 0.45 17.35 O ATOM 232 H ASER 24 14.622 19.146 15.387 0.50 0.00 H ATOM 233 H BSER 24 14.592 19.123 15.400 0.50 0.00 H ATOM 234 HG ASER 24 17.023 21.824 15.547 0.50 0.00 H ATOM 235 HG BSER 24 17.345 21.940 16.473 0.50 0.00 H ATOM 236 N GLU 25 15.451 19.129 19.188 1.00 15.30 N ATOM 237 CA GLU 25 14.573 19.484 20.276 1.00 16.32 C ATOM 238 C GLU 25 15.437 19.721 21.482 1.00 16.46 C ATOM 239 O GLU 25 16.563 19.206 21.543 1.00 15.73 O ATOM 240 CB AGLU 25 13.592 18.379 20.681 0.50 16.89 C ATOM 241 CB BGLU 25 13.634 18.338 20.470 0.45 17.06 C ATOM 242 CG AGLU 25 12.446 18.080 19.764 0.50 18.85 C ATOM 243 CG BGLU 25 12.339 18.765 21.075 0.45 18.91 C ATOM 244 CD AGLU 25 11.516 17.017 20.311 0.50 21.09 C ATOM 245 CD BGLU 25 11.504 17.555 21.406 0.45 21.06 C ATOM 246 OE1AGLU 25 10.899 17.176 21.371 0.50 22.97 O ATOM 247 OE1BGLU 25 11.215 16.756 20.511 0.45 22.02 O ATOM 248 OE2AGLU 25 11.333 16.035 19.617 0.50 21.70 O ATOM 249 OE2BGLU 25 11.097 17.440 22.554 0.45 21.84 O ATOM 250 H AGLU 25 16.298 18.671 19.396 0.50 0.00 H ATOM 251 H BGLU 25 16.325 18.727 19.391 0.50 0.00 H ATOM 252 N VAL 26 14.928 20.523 22.419 1.00 16.53 N ATOM 253 CA VAL 26 15.591 20.789 23.687 1.00 16.83 C ATOM 254 C VAL 26 15.062 19.710 24.625 1.00 16.54 C ATOM 255 O VAL 26 13.934 19.725 25.122 1.00 18.30 O ATOM 256 CB VAL 26 15.245 22.249 24.180 1.00 18.45 C ATOM 257 CG1 VAL 26 15.884 22.506 25.537 1.00 18.43 C ATOM 258 CG2 VAL 26 15.812 23.295 23.206 1.00 18.33 C ATOM 259 H VAL 26 14.016 20.869 22.266 1.00 0.00 H ATOM 260 N VAL 27 15.927 18.747 24.897 1.00 16.22 N ATOM 261 CA VAL 27 15.579 17.586 25.695 1.00 15.77 C ATOM 262 C VAL 27 16.663 17.413 26.732 1.00 17.31 C ATOM 263 O VAL 27 17.743 18.026 26.646 1.00 17.99 O ATOM 264 CB VAL 27 15.525 16.290 24.870 1.00 15.53 C ATOM 265 CG1 VAL 27 14.292 16.291 24.025 1.00 16.65 C ATOM 266 CG2 VAL 27 16.697 16.181 23.931 1.00 14.45 C ATOM 267 H VAL 27 16.860 18.837 24.607 1.00 0.00 H ATOM 268 N THR 28 16.403 16.635 27.761 1.00 17.85 N ATOM 269 CA THR 28 17.456 16.315 28.697 1.00 20.52 C ATOM 270 C THR 28 17.365 14.814 28.935 1.00 19.52 C ATOM 271 O THR 28 16.242 14.306 29.041 1.00 19.79 O ATOM 272 CB THR 28 17.322 17.098 30.053 1.00 23.54 C ATOM 273 OG1 THR 28 15.957 17.116 30.456 1.00 26.39 O ATOM 274 CG2 THR 28 17.879 18.511 29.915 1.00 25.79 C ATOM 275 H THR 28 15.534 16.186 27.853 1.00 0.00 H ATOM 276 HG1 THR 28 15.461 17.535 29.741 1.00 0.00 H ATOM 277 N PRO 29 18.472 14.057 29.021 1.00 18.79 N ATOM 278 CA PRO 29 19.836 14.563 28.836 1.00 18.30 C ATOM 279 C PRO 29 20.177 15.040 27.414 1.00 17.75 C ATOM 280 O PRO 29 19.499 14.723 26.430 1.00 18.13 O ATOM 281 CB PRO 29 20.678 13.404 29.334 1.00 18.62 C ATOM 282 CG PRO 29 19.863 12.191 28.971 1.00 19.36 C ATOM 283 CD PRO 29 18.471 12.632 29.358 1.00 18.39 C ATOM 284 N VAL 30 21.206 15.859 27.317 1.00 17.17 N ATOM 285 CA VAL 30 21.653 16.429 26.053 1.00 16.83 C ATOM 286 C VAL 30 22.408 15.359 25.266 1.00 16.96 C ATOM 287 O VAL 30 23.315 14.679 25.782 1.00 17.20 O ATOM 288 CB VAL 30 22.563 17.664 26.369 1.00 17.35 C ATOM 289 CG1 VAL 30 23.297 18.230 25.181 1.00 18.71 C ATOM 290 CG2 VAL 30 21.642 18.762 26.874 1.00 19.35 C ATOM 291 H VAL 30 21.779 15.983 28.106 1.00 0.00 H ATOM 292 N GLY 31 22.020 15.236 24.003 1.00 15.22 N ATOM 293 CA GLY 31 22.650 14.313 23.092 1.00 13.49 C ATOM 294 C GLY 31 23.529 15.082 22.138 1.00 13.53 C ATOM 295 O GLY 31 24.035 16.183 22.417 1.00 14.15 O ATOM 296 H GLY 31 21.360 15.869 23.654 1.00 0.00 H ATOM 297 N ILE 32 23.685 14.499 20.961 1.00 13.22 N ATOM 298 CA ILE 32 24.477 15.101 19.898 1.00 13.57 C ATOM 299 C ILE 32 23.872 16.465 19.561 1.00 14.36 C ATOM 300 O ILE 32 22.648 16.566 19.393 1.00 13.64 O ATOM 301 CB ILE 32 24.457 14.163 18.661 1.00 13.10 C ATOM 302 CG1 ILE 32 25.158 12.863 18.993 1.00 11.86 C ATOM 303 CG2 ILE 32 25.113 14.850 17.464 1.00 14.48 C ATOM 304 CD1 ILE 32 24.973 11.825 17.848 1.00 12.22 C ATOM 305 H ILE 32 23.217 13.658 20.794 1.00 0.00 H ATOM 306 N PRO 33 24.644 17.553 19.503 1.00 14.73 N ATOM 307 CA PRO 33 24.098 18.870 19.245 1.00 15.18 C ATOM 308 C PRO 33 23.432 18.950 17.894 1.00 15.71 C ATOM 309 O PRO 33 23.890 18.366 16.905 1.00 14.18 O ATOM 310 CB PRO 33 25.277 19.812 19.404 1.00 14.92 C ATOM 311 CG PRO 33 26.479 18.933 19.226 1.00 16.08 C ATOM 312 CD PRO 33 26.068 17.594 19.830 1.00 15.01 C ATOM 313 N ALA 34 22.336 19.714 17.841 1.00 17.21 N ATOM 314 CA ALA 34 21.584 19.882 16.601 1.00 18.73 C ATOM 315 C ALA 34 22.422 20.370 15.432 1.00 19.78 C ATOM 316 O ALA 34 22.179 20.015 14.282 1.00 19.56 O ATOM 317 CB ALA 34 20.470 20.866 16.835 1.00 20.09 C ATOM 318 H ALA 34 22.099 20.236 18.642 1.00 0.00 H ATOM 319 N GLU 35 23.466 21.155 15.723 1.00 21.84 N ATOM 320 CA GLU 35 24.392 21.671 14.716 1.00 23.31 C ATOM 321 C GLU 35 25.081 20.559 13.954 1.00 22.42 C ATOM 322 O GLU 35 25.490 20.736 12.808 1.00 21.79 O ATOM 323 CB GLU 35 25.514 22.499 15.327 1.00 27.98 C ATOM 324 CG GLU 35 25.188 23.349 16.547 1.00 35.37 C ATOM 325 CD GLU 35 26.092 23.143 17.775 1.00 39.65 C ATOM 326 OE1 GLU 35 27.248 22.709 17.681 1.00 42.39 O ATOM 327 OE2 GLU 35 25.632 23.449 18.881 1.00 42.94 O ATOM 328 H GLU 35 23.562 21.446 16.657 1.00 0.00 H ATOM 329 N ASP 36 25.246 19.407 14.581 1.00 21.84 N ATOM 330 CA ASP 36 25.898 18.302 13.918 1.00 21.78 C ATOM 331 C ASP 36 25.079 17.491 12.964 1.00 21.18 C ATOM 332 O ASP 36 25.659 16.614 12.307 1.00 21.90 O ATOM 333 CB ASP 36 26.490 17.324 14.919 1.00 23.68 C ATOM 334 CG ASP 36 27.791 17.834 15.477 1.00 26.44 C ATOM 335 OD1 ASP 36 28.435 18.705 14.900 1.00 28.12 O ATOM 336 OD2 ASP 36 28.215 17.356 16.514 1.00 27.60 O ATOM 337 H ASP 36 24.959 19.299 15.512 1.00 0.00 H ATOM 338 N ILE 37 23.781 17.782 12.796 1.00 20.82 N ATOM 339 CA ILE 37 22.945 17.038 11.840 1.00 20.43 C ATOM 340 C ILE 37 23.573 16.936 10.435 1.00 21.39 C ATOM 341 O ILE 37 23.629 15.806 9.941 1.00 20.58 O ATOM 342 CB ILE 37 21.512 17.692 11.781 1.00 19.29 C ATOM 343 CG1 ILE 37 20.776 17.317 13.060 1.00 18.20 C ATOM 344 CG2 ILE 37 20.703 17.227 10.555 1.00 18.57 C ATOM 345 CD1 ILE 37 19.463 18.052 13.351 1.00 18.39 C ATOM 346 H ILE 37 23.392 18.505 13.329 1.00 0.00 H ATOM 347 N PRO 38 24.113 17.941 9.726 1.00 22.00 N ATOM 348 CA PRO 38 24.787 17.761 8.456 1.00 23.05 C ATOM 349 C PRO 38 25.854 16.697 8.496 1.00 23.20 C ATOM 350 O PRO 38 25.934 15.835 7.621 1.00 23.66 O ATOM 351 CB PRO 38 25.341 19.123 8.138 1.00 24.36 C ATOM 352 CG PRO 38 24.311 20.015 8.753 1.00 24.10 C ATOM 353 CD PRO 38 24.114 19.344 10.098 1.00 23.09 C ATOM 354 N ARG 39 26.635 16.712 9.575 1.00 23.83 N ATOM 355 CA ARG 39 27.685 15.730 9.777 1.00 24.57 C ATOM 356 C ARG 39 27.144 14.330 9.862 1.00 22.66 C ATOM 357 O ARG 39 27.747 13.438 9.272 1.00 23.40 O ATOM 358 CB ARG 39 28.456 15.911 11.058 1.00 28.51 C ATOM 359 CG ARG 39 29.371 17.099 11.004 1.00 34.02 C ATOM 360 CD ARG 39 29.965 17.265 12.393 1.00 38.78 C ATOM 361 NE ARG 39 31.032 16.327 12.726 1.00 42.03 N ATOM 362 CZ ARG 39 31.547 16.274 13.970 1.00 42.24 C ATOM 363 NH1 ARG 39 31.115 17.043 14.987 1.00 42.64 N ATOM 364 NH2 ARG 39 32.573 15.459 14.163 1.00 43.55 N ATOM 365 H ARG 39 26.479 17.379 10.281 1.00 0.00 H ATOM 366 HE ARG 39 31.351 15.743 12.000 1.00 0.00 H ATOM 367 1HH1 ARG 39 30.297 17.637 14.918 1.00 0.00 H ATOM 368 2HH1 ARG 39 31.612 17.049 15.872 1.00 0.00 H ATOM 369 1HH2 ARG 39 32.975 14.870 13.467 1.00 0.00 H ATOM 370 2HH2 ARG 39 32.999 15.397 15.086 1.00 0.00 H ATOM 371 N LEU 40 26.005 14.119 10.499 1.00 20.02 N ATOM 372 CA LEU 40 25.469 12.782 10.702 1.00 17.68 C ATOM 373 C LEU 40 24.896 12.122 9.467 1.00 16.94 C ATOM 374 O LEU 40 24.757 10.897 9.420 1.00 15.94 O ATOM 375 CB LEU 40 24.392 12.839 11.777 1.00 18.35 C ATOM 376 CG LEU 40 24.764 13.270 13.183 1.00 17.64 C ATOM 377 CD1 LEU 40 23.514 13.315 14.015 1.00 18.79 C ATOM 378 CD2 LEU 40 25.744 12.304 13.788 1.00 19.48 C ATOM 379 H LEU 40 25.524 14.889 10.881 1.00 0.00 H ATOM 380 N VAL 41 24.539 12.928 8.452 1.00 16.55 N ATOM 381 CA VAL 41 23.987 12.394 7.212 1.00 17.20 C ATOM 382 C VAL 41 24.955 11.384 6.601 1.00 17.83 C ATOM 383 O VAL 41 26.140 11.673 6.474 1.00 18.77 O ATOM 384 CB VAL 41 23.706 13.564 6.215 1.00 16.70 C ATOM 385 CG1 VAL 41 23.233 13.035 4.878 1.00 16.76 C ATOM 386 CG2 VAL 41 22.535 14.395 6.720 1.00 17.40 C ATOM 387 H VAL 41 24.558 13.897 8.596 1.00 0.00 H ATOM 388 N SER 42 24.395 10.218 6.312 1.00 18.93 N ATOM 389 CA SER 42 24.962 9.003 5.756 1.00 20.90 C ATOM 390 C SER 42 25.760 8.183 6.765 1.00 20.14 C ATOM 391 O SER 42 26.285 7.107 6.446 1.00 20.86 O ATOM 392 CB SER 42 25.825 9.312 4.501 1.00 22.65 C ATOM 393 OG SER 42 27.013 10.064 4.784 1.00 28.72 O ATOM 394 H SER 42 23.441 10.162 6.497 1.00 0.00 H ATOM 395 HG SER 42 27.288 9.827 5.677 1.00 0.00 H ATOM 396 N MET 43 25.852 8.624 8.016 1.00 18.96 N ATOM 397 CA MET 43 26.492 7.791 9.005 1.00 19.28 C ATOM 398 C MET 43 25.451 6.798 9.482 1.00 17.65 C ATOM 399 O MET 43 24.261 7.070 9.398 1.00 16.85 O ATOM 400 CB MET 43 26.991 8.637 10.144 1.00 21.93 C ATOM 401 CG MET 43 28.137 9.501 9.647 1.00 26.58 C ATOM 402 SD MET 43 28.920 10.417 10.995 1.00 35.06 S ATOM 403 CE MET 43 30.136 9.151 11.058 1.00 33.25 C ATOM 404 H MET 43 25.377 9.426 8.310 1.00 0.00 H ATOM 405 N GLN 44 25.831 5.624 9.922 1.00 16.46 N ATOM 406 CA GLN 44 24.898 4.606 10.342 1.00 16.69 C ATOM 407 C GLN 44 24.752 4.516 11.833 1.00 15.87 C ATOM 408 O GLN 44 25.717 4.730 12.584 1.00 16.54 O ATOM 409 CB GLN 44 25.334 3.255 9.889 1.00 18.20 C ATOM 410 CG GLN 44 25.307 3.080 8.403 1.00 22.91 C ATOM 411 CD GLN 44 25.674 1.665 8.015 1.00 26.38 C ATOM 412 OE1 GLN 44 26.107 0.809 8.807 1.00 29.01 O ATOM 413 NE2 GLN 44 25.476 1.413 6.744 1.00 29.63 N ATOM 414 H GLN 44 26.786 5.429 10.004 1.00 0.00 H ATOM 415 1HE2 GLN 44 25.737 0.543 6.371 1.00 0.00 H ATOM 416 2HE2 GLN 44 25.103 2.117 6.175 1.00 0.00 H ATOM 417 N VAL 45 23.562 4.166 12.291 1.00 14.39 N ATOM 418 CA VAL 45 23.372 3.915 13.708 1.00 14.15 C ATOM 419 C VAL 45 23.730 2.481 14.001 1.00 14.35 C ATOM 420 O VAL 45 23.651 1.600 13.148 1.00 14.96 O ATOM 421 CB VAL 45 21.919 4.166 14.165 1.00 13.77 C ATOM 422 CG1 VAL 45 21.681 5.668 14.123 1.00 15.03 C ATOM 423 CG2 VAL 45 20.924 3.424 13.306 1.00 12.87 C ATOM 424 H VAL 45 22.810 4.083 11.664 1.00 0.00 H ATOM 425 N ASN 46 24.152 2.200 15.208 1.00 14.43 N ATOM 426 CA ASN 46 24.565 0.855 15.561 1.00 14.35 C ATOM 427 C ASN 46 23.511 0.141 16.355 1.00 15.68 C ATOM 428 O ASN 46 23.749 -0.950 16.880 1.00 16.77 O ATOM 429 CB ASN 46 25.874 0.870 16.370 1.00 14.92 C ATOM 430 CG ASN 46 25.837 1.662 17.670 1.00 17.07 C ATOM 431 OD1 ASN 46 24.771 1.986 18.211 1.00 16.11 O ATOM 432 ND2 ASN 46 26.996 2.046 18.197 1.00 19.51 N ATOM 433 H ASN 46 24.144 2.902 15.898 1.00 0.00 H ATOM 434 1HD2 ASN 46 27.008 2.553 19.041 1.00 0.00 H ATOM 435 2HD2 ASN 46 27.831 1.825 17.736 1.00 0.00 H ATOM 436 N ARG 47 22.323 0.743 16.458 1.00 15.33 N ATOM 437 CA ARG 47 21.236 0.155 17.208 1.00 15.62 C ATOM 438 C ARG 47 19.939 0.727 16.619 1.00 15.03 C ATOM 439 O ARG 47 19.976 1.780 15.958 1.00 15.45 O ATOM 440 CB ARG 47 21.362 0.533 18.703 1.00 17.42 C ATOM 441 CG ARG 47 21.013 1.987 19.118 1.00 18.33 C ATOM 442 CD ARG 47 21.554 2.180 20.514 1.00 21.33 C ATOM 443 NE ARG 47 23.013 2.233 20.521 1.00 22.28 N ATOM 444 CZ ARG 47 23.684 2.348 21.676 1.00 23.15 C ATOM 445 NH1 ARG 47 22.971 2.400 22.816 1.00 23.91 N ATOM 446 NH2 ARG 47 25.020 2.484 21.683 1.00 22.93 N ATOM 447 H ARG 47 22.131 1.590 15.981 1.00 0.00 H ATOM 448 HE ARG 47 23.502 2.224 19.664 1.00 0.00 H ATOM 449 1HH1 ARG 47 21.966 2.376 22.888 1.00 0.00 H ATOM 450 2HH1 ARG 47 23.495 2.528 23.666 1.00 0.00 H ATOM 451 1HH2 ARG 47 25.652 2.521 20.909 1.00 0.00 H ATOM 452 2HH2 ARG 47 25.571 2.572 22.557 1.00 0.00 H ATOM 453 N ALA 48 18.799 0.072 16.757 1.00 13.29 N ATOM 454 CA ALA 48 17.540 0.705 16.384 1.00 13.74 C ATOM 455 C ALA 48 17.319 1.905 17.332 1.00 14.19 C ATOM 456 O ALA 48 17.525 1.809 18.558 1.00 14.39 O ATOM 457 CB ALA 48 16.358 -0.243 16.554 1.00 13.08 C ATOM 458 H ALA 48 18.786 -0.829 17.134 1.00 0.00 H ATOM 459 N VAL 49 16.911 3.047 16.784 1.00 13.40 N ATOM 460 CA VAL 49 16.641 4.240 17.576 1.00 13.25 C ATOM 461 C VAL 49 15.141 4.518 17.445 1.00 13.31 C ATOM 462 O VAL 49 14.692 4.978 16.386 1.00 13.77 O ATOM 463 CB VAL 49 17.487 5.406 17.024 1.00 13.55 C ATOM 464 CG1 VAL 49 17.271 6.679 17.839 1.00 13.87 C ATOM 465 CG2 VAL 49 18.967 5.013 17.104 1.00 14.99 C ATOM 466 H VAL 49 16.838 3.101 15.810 1.00 0.00 H ATOM 467 N PRO 50 14.317 4.223 18.463 1.00 12.94 N ATOM 468 CA PRO 50 12.888 4.494 18.460 1.00 12.67 C ATOM 469 C PRO 50 12.586 5.967 18.263 1.00 13.58 C ATOM 470 O PRO 50 13.360 6.862 18.640 1.00 12.60 O ATOM 471 CB PRO 50 12.410 4.017 19.769 1.00 13.90 C ATOM 472 CG PRO 50 13.419 2.957 20.110 1.00 16.13 C ATOM 473 CD PRO 50 14.725 3.593 19.702 1.00 13.40 C ATOM 474 N LEU 51 11.395 6.232 17.732 1.00 13.02 N ATOM 475 CA LEU 51 10.873 7.590 17.550 1.00 13.16 C ATOM 476 C LEU 51 10.994 8.432 18.813 1.00 11.88 C ATOM 477 O LEU 51 10.684 7.977 19.919 1.00 12.40 O ATOM 478 CB LEU 51 9.389 7.526 17.148 1.00 13.71 C ATOM 479 CG LEU 51 8.663 8.855 16.917 1.00 15.75 C ATOM 480 CD1 LEU 51 9.150 9.517 15.669 1.00 16.12 C ATOM 481 CD2 LEU 51 7.200 8.607 16.665 1.00 16.72 C ATOM 482 H LEU 51 10.805 5.478 17.503 1.00 0.00 H ATOM 483 N GLY 52 11.509 9.645 18.664 1.00 11.08 N ATOM 484 CA GLY 52 11.598 10.569 19.775 1.00 10.70 C ATOM 485 C GLY 52 12.807 10.321 20.672 1.00 10.92 C ATOM 486 O GLY 52 12.946 11.004 21.683 1.00 11.41 O ATOM 487 H GLY 52 11.872 9.910 17.797 1.00 0.00 H ATOM 488 N THR 53 13.697 9.386 20.351 1.00 10.85 N ATOM 489 CA THR 53 14.889 9.129 21.145 1.00 10.28 C ATOM 490 C THR 53 15.935 10.182 20.827 1.00 9.89 C ATOM 491 O THR 53 16.135 10.524 19.656 1.00 10.70 O ATOM 492 CB THR 53 15.484 7.751 20.810 1.00 11.00 C ATOM 493 OG1 THR 53 14.467 6.802 21.124 1.00 12.74 O ATOM 494 CG2 THR 53 16.747 7.420 21.559 1.00 12.08 C ATOM 495 H THR 53 13.575 8.869 19.527 1.00 0.00 H ATOM 496 HG1 THR 53 13.755 6.995 20.497 1.00 0.00 H ATOM 497 N THR 54 16.636 10.689 21.836 1.00 10.13 N ATOM 498 CA THR 54 17.766 11.586 21.604 1.00 9.98 C ATOM 499 C THR 54 18.942 10.778 21.101 1.00 10.00 C ATOM 500 O THR 54 19.303 9.771 21.727 1.00 11.00 O ATOM 501 CB THR 54 18.171 12.251 22.868 1.00 11.58 C ATOM 502 OG1 THR 54 17.018 12.929 23.351 1.00 13.01 O ATOM 503 CG2 THR 54 19.323 13.217 22.663 1.00 11.86 C ATOM 504 H THR 54 16.355 10.473 22.751 1.00 0.00 H ATOM 505 HG1 THR 54 16.295 12.287 23.457 1.00 0.00 H ATOM 506 N LEU 55 19.553 11.201 20.009 1.00 10.24 N ATOM 507 CA LEU 55 20.681 10.513 19.421 1.00 11.24 C ATOM 508 C LEU 55 21.889 10.895 20.265 1.00 11.37 C ATOM 509 O LEU 55 22.152 12.078 20.512 1.00 12.14 O ATOM 510 CB ALEU 55 20.833 10.985 18.005 0.54 12.50 C ATOM 511 CB BLEU 55 20.975 10.941 17.993 0.53 12.93 C ATOM 512 CG ALEU 55 21.210 10.019 16.917 0.54 15.14 C ATOM 513 CG BLEU 55 20.182 10.509 16.757 0.53 15.50 C ATOM 514 CD1ALEU 55 20.169 8.921 16.856 0.54 17.55 C ATOM 515 CD1BLEU 55 20.466 9.050 16.469 0.53 18.92 C ATOM 516 CD2ALEU 55 21.245 10.727 15.572 0.54 13.71 C ATOM 517 CD2BLEU 55 18.712 10.758 16.964 0.53 16.56 C ATOM 518 H ALEU 55 19.288 12.064 19.627 0.50 0.00 H ATOM 519 H BLEU 55 19.277 12.054 19.610 0.50 0.00 H ATOM 520 N MET 56 22.574 9.876 20.760 1.00 11.65 N ATOM 521 CA MET 56 23.745 10.029 21.614 1.00 10.48 C ATOM 522 C MET 56 24.974 9.645 20.801 1.00 10.21 C ATOM 523 O MET 56 24.864 8.866 19.843 1.00 10.21 O ATOM 524 CB MET 56 23.611 9.116 22.841 1.00 12.09 C ATOM 525 CG MET 56 22.471 9.483 23.773 1.00 14.88 C ATOM 526 SD MET 56 22.830 11.086 24.579 1.00 19.38 S ATOM 527 CE MET 56 21.330 11.423 25.404 1.00 18.97 C ATOM 528 H MET 56 22.326 8.964 20.499 1.00 0.00 H ATOM 529 N PRO 57 26.178 10.187 21.098 1.00 10.96 N ATOM 530 CA PRO 57 27.412 9.924 20.346 1.00 10.50 C ATOM 531 C PRO 57 27.699 8.428 20.158 1.00 11.11 C ATOM 532 O PRO 57 28.122 7.983 19.085 1.00 11.92 O ATOM 533 CB PRO 57 28.481 10.623 21.156 1.00 11.58 C ATOM 534 CG PRO 57 27.738 11.762 21.809 1.00 12.25 C ATOM 535 CD PRO 57 26.409 11.131 22.193 1.00 11.46 C ATOM 536 N ASP 58 27.420 7.618 21.186 1.00 10.85 N ATOM 537 CA ASP 58 27.693 6.182 21.151 1.00 12.25 C ATOM 538 C ASP 58 26.735 5.378 20.273 1.00 12.49 C ATOM 539 O ASP 58 26.912 4.177 20.063 1.00 15.24 O ATOM 540 CB ASP 58 27.660 5.646 22.560 1.00 12.10 C ATOM 541 CG ASP 58 26.328 5.804 23.254 1.00 14.09 C ATOM 542 OD1 ASP 58 25.554 6.708 23.004 1.00 16.24 O ATOM 543 OD2 ASP 58 26.006 5.059 24.128 1.00 19.29 O ATOM 544 H ASP 58 26.995 7.961 22.005 1.00 0.00 H ATOM 545 N MET 59 25.689 5.992 19.705 1.00 11.12 N ATOM 546 CA MET 59 24.737 5.323 18.815 1.00 11.18 C ATOM 547 C MET 59 25.105 5.444 17.346 1.00 11.85 C ATOM 548 O MET 59 24.507 4.760 16.507 1.00 11.73 O ATOM 549 CB MET 59 23.347 5.900 18.955 1.00 10.77 C ATOM 550 CG MET 59 22.759 5.797 20.331 1.00 11.67 C ATOM 551 SD MET 59 21.206 6.679 20.335 1.00 14.66 S ATOM 552 CE MET 59 20.663 6.184 21.950 1.00 16.56 C ATOM 553 H MET 59 25.554 6.937 19.915 1.00 0.00 H ATOM 554 N VAL 60 26.066 6.306 16.995 1.00 11.81 N ATOM 555 CA VAL 60 26.371 6.572 15.604 1.00 13.03 C ATOM 556 C VAL 60 27.766 6.060 15.328 1.00 13.84 C ATOM 557 O VAL 60 28.745 6.440 15.965 1.00 14.34 O ATOM 558 CB VAL 60 26.255 8.103 15.331 1.00 14.43 C ATOM 559 CG1 VAL 60 26.596 8.339 13.866 1.00 14.35 C ATOM 560 CG2 VAL 60 24.841 8.621 15.657 1.00 12.67 C ATOM 561 H VAL 60 26.666 6.687 17.678 1.00 0.00 H ATOM 562 N LYS 61 27.837 5.172 14.371 1.00 13.86 N ATOM 563 CA LYS 61 29.087 4.564 14.041 1.00 16.30 C ATOM 564 C LYS 61 29.978 5.578 13.366 1.00 16.97 C ATOM 565 O LYS 61 29.602 6.239 12.392 1.00 17.69 O ATOM 566 CB LYS 61 28.869 3.381 13.116 1.00 17.87 C ATOM 567 CG LYS 61 28.076 2.202 13.661 1.00 20.88 C ATOM 568 CD LYS 61 28.317 1.104 12.619 1.00 24.29 C ATOM 569 CE LYS 61 27.119 0.225 12.406 1.00 25.31 C ATOM 570 NZ LYS 61 27.100 -0.361 11.079 1.00 28.39 N ATOM 571 H LYS 61 27.045 4.979 13.833 1.00 0.00 H ATOM 572 1HZ LYS 61 27.981 -0.873 10.887 1.00 0.00 H ATOM 573 2HZ LYS 61 26.297 -1.021 11.055 1.00 0.00 H ATOM 574 3HZ LYS 61 26.944 0.354 10.327 1.00 0.00 H ATOM 575 N GLY 62 31.149 5.749 13.941 1.00 17.19 N ATOM 576 CA GLY 62 32.128 6.648 13.371 1.00 19.16 C ATOM 577 C GLY 62 31.965 8.069 13.899 1.00 20.85 C ATOM 578 O GLY 62 32.702 8.958 13.456 1.00 22.11 O ATOM 579 H GLY 62 31.321 5.320 14.808 1.00 0.00 H ATOM 580 N TYR 63 31.072 8.380 14.846 1.00 20.31 N ATOM 581 CA TYR 63 30.894 9.748 15.255 1.00 21.17 C ATOM 582 C TYR 63 31.933 10.086 16.310 1.00 22.86 C ATOM 583 O TYR 63 32.114 9.351 17.289 1.00 22.81 O ATOM 584 CB TYR 63 29.468 9.940 15.801 1.00 19.39 C ATOM 585 CG TYR 63 29.220 11.327 16.398 1.00 18.75 C ATOM 586 CD1 TYR 63 28.894 12.389 15.582 1.00 19.38 C ATOM 587 CD2 TYR 63 29.381 11.525 17.753 1.00 17.99 C ATOM 588 CE1 TYR 63 28.715 13.647 16.128 1.00 19.81 C ATOM 589 CE2 TYR 63 29.205 12.773 18.303 1.00 19.46 C ATOM 590 CZ TYR 63 28.870 13.825 17.485 1.00 18.13 C ATOM 591 OH TYR 63 28.684 15.063 18.053 1.00 20.18 O ATOM 592 H TYR 63 30.620 7.666 15.346 1.00 0.00 H ATOM 593 HH TYR 63 28.366 15.677 17.373 1.00 0.00 H ATOM 594 N ALA 64 32.602 11.210 16.100 1.00 24.77 N ATOM 595 CA ALA 64 33.531 11.775 17.070 1.00 28.19 C ATOM 596 C ALA 64 33.183 13.268 16.975 1.00 30.77 C ATOM 597 O ALA 64 32.969 13.723 15.849 1.00 31.59 O ATOM 598 CB ALA 64 34.970 11.515 16.629 1.00 27.44 C ATOM 599 H ALA 64 32.442 11.729 15.280 1.00 0.00 H ATOM 600 N ALA 65 33.001 14.065 18.030 1.00 33.03 N ATOM 601 CA ALA 65 32.588 15.455 17.925 1.00 36.57 C ATOM 602 C ALA 65 33.710 16.445 17.602 1.00 39.76 C ATOM 603 O ALA 65 33.587 17.135 16.580 1.00 42.04 O ATOM 604 CB ALA 65 31.937 15.921 19.219 1.00 35.72 C ATOM 605 OXT ALA 65 34.690 16.537 18.354 1.00 42.79 O ATOM 606 H ALA 65 33.205 13.725 18.923 1.00 0.00 H TER 607 ALA 65 HETATM 608 O HOH 101 23.045 18.933 22.178 0.80 24.88 O HETATM 609 1H HOH 101 23.044 17.961 22.168 1.00 0.00 H HETATM 610 2H HOH 101 22.356 19.187 21.547 1.00 0.00 H HETATM 611 O HOH 102 18.948 19.131 24.358 1.00 16.24 O HETATM 612 1H HOH 102 19.175 20.082 24.328 1.00 0.00 H HETATM 613 2H HOH 102 18.937 18.943 25.310 1.00 0.00 H HETATM 614 O HOH 103 7.472 10.569 12.647 0.87 65.04 O HETATM 615 1H HOH 103 7.331 11.141 11.883 1.00 0.00 H HETATM 616 2H HOH 103 8.426 10.726 12.827 1.00 0.00 H HETATM 617 O HOH 104 13.133 7.831 6.037 0.82 30.66 O HETATM 618 1H HOH 104 12.734 8.282 6.811 1.00 0.00 H HETATM 619 2H HOH 104 12.614 7.009 5.997 1.00 0.00 H HETATM 620 O HOH 105 11.035 3.861 10.285 1.17 50.70 O HETATM 621 1H HOH 105 11.855 4.032 10.778 1.00 0.00 H HETATM 622 2H HOH 105 11.103 2.932 10.047 1.00 0.00 H HETATM 623 O HOH 106 8.332 5.205 13.436 1.05 59.90 O HETATM 624 1H HOH 106 7.664 4.569 13.145 1.00 0.00 H HETATM 625 2H HOH 106 7.779 5.785 13.983 1.00 0.00 H HETATM 626 O HOH 107 25.674 -2.449 14.626 1.27 61.87 O HETATM 627 1H HOH 107 25.219 -2.308 15.465 1.00 0.00 H HETATM 628 2H HOH 107 24.979 -2.352 13.971 1.00 0.00 H HETATM 629 O HOH 108 20.909 -0.014 5.878 0.94 33.68 O HETATM 630 1H HOH 108 19.962 0.030 5.651 1.00 0.00 H HETATM 631 2H HOH 108 20.970 0.115 6.836 1.00 0.00 H HETATM 632 O HOH 109 20.500 2.590 4.692 1.03 32.55 O HETATM 633 1H HOH 109 19.542 2.743 4.697 1.00 0.00 H HETATM 634 2H HOH 109 20.565 1.624 4.597 1.00 0.00 H HETATM 635 O HOH 110 22.164 9.177 3.989 0.91 32.36 O HETATM 636 1H HOH 110 21.857 9.510 4.850 1.00 0.00 H HETATM 637 2H HOH 110 21.622 9.650 3.350 1.00 0.00 H HETATM 638 O HOH 111 15.041 8.514 4.361 1.05 29.87 O HETATM 639 1H HOH 111 14.643 8.039 3.620 1.00 0.00 H HETATM 640 2H HOH 111 14.329 8.398 5.042 1.00 0.00 H HETATM 641 O HOH 112 16.285 17.336 9.493 0.97 17.84 O HETATM 642 1H HOH 112 16.215 16.988 10.406 1.00 0.00 H HETATM 643 2H HOH 112 16.193 16.489 9.012 1.00 0.00 H HETATM 644 O HOH 113 16.114 13.308 3.809 0.86 30.57 O HETATM 645 1H HOH 113 15.855 12.440 3.417 1.00 0.00 H HETATM 646 2H HOH 113 16.176 13.834 3.014 1.00 0.00 H HETATM 647 O HOH 114 19.425 13.220 3.540 0.94 25.64 O HETATM 648 1H HOH 114 19.326 12.642 2.774 1.00 0.00 H HETATM 649 2H HOH 114 20.019 13.914 3.181 1.00 0.00 H HETATM 650 O HOH 115 20.982 13.568 -2.359 0.82 70.41 O HETATM 651 1H HOH 115 21.596 14.224 -2.758 1.00 0.00 H HETATM 652 2H HOH 115 20.484 13.341 -3.147 1.00 0.00 H HETATM 653 O HOH 116 20.901 12.456 0.265 0.88101.61 O HETATM 654 1H HOH 116 21.768 12.739 0.579 1.00 0.00 H HETATM 655 2H HOH 116 20.904 12.819 -0.647 1.00 0.00 H HETATM 656 O HOH 117 21.334 15.257 2.466 0.92 33.52 O HETATM 657 1H HOH 117 22.146 15.711 2.715 1.00 0.00 H HETATM 658 2H HOH 117 21.283 15.437 1.521 1.00 0.00 H HETATM 659 O HOH 118 23.305 17.463 3.968 1.07 49.50 O HETATM 660 1H HOH 118 22.648 17.925 3.412 1.00 0.00 H HETATM 661 2H HOH 118 22.902 17.562 4.836 1.00 0.00 H HETATM 662 O HOH 119 14.461 19.050 2.238 0.88 34.27 O HETATM 663 1H HOH 119 14.369 19.917 2.671 1.00 0.00 H HETATM 664 2H HOH 119 14.103 19.255 1.355 1.00 0.00 H HETATM 665 O HOH 120 21.460 18.864 2.393 0.86 75.20 O HETATM 666 1H HOH 120 21.589 19.679 1.851 1.00 0.00 H HETATM 667 2H HOH 120 20.631 18.564 1.977 1.00 0.00 H HETATM 668 O HOH 121 25.778 16.418 4.735 1.09 44.94 O HETATM 669 1H HOH 121 25.214 17.063 4.272 1.00 0.00 H HETATM 670 2H HOH 121 25.108 15.998 5.288 1.00 0.00 H HETATM 671 O HOH 122 12.719 22.581 21.312 0.98 36.41 O HETATM 672 1H HOH 122 11.941 23.122 21.165 1.00 0.00 H HETATM 673 2H HOH 122 12.779 22.095 20.479 1.00 0.00 H HETATM 674 O HOH 123 13.212 19.946 27.746 0.96 42.71 O HETATM 675 1H HOH 123 14.138 19.764 27.552 1.00 0.00 H HETATM 676 2H HOH 123 12.851 19.866 26.844 1.00 0.00 H HETATM 677 O HOH 124 13.618 15.230 27.522 1.02 26.54 O HETATM 678 1H HOH 124 13.572 15.184 28.477 1.00 0.00 H HETATM 679 2H HOH 124 14.003 14.354 27.300 1.00 0.00 H HETATM 680 O HOH 125 19.085 21.945 28.893 1.08 50.40 O HETATM 681 1H HOH 125 19.027 20.987 28.811 1.00 0.00 H HETATM 682 2H HOH 125 19.261 22.232 27.989 1.00 0.00 H HETATM 683 O HOH 126 14.422 12.021 23.783 0.97 17.06 O HETATM 684 1H HOH 126 13.709 12.223 23.156 1.00 0.00 H HETATM 685 2H HOH 126 14.131 12.451 24.597 1.00 0.00 H HETATM 686 O HOH 127 17.430 13.069 26.090 0.91 17.34 O HETATM 687 1H HOH 127 16.836 13.335 25.366 1.00 0.00 H HETATM 688 2H HOH 127 18.157 13.722 25.997 1.00 0.00 H HETATM 689 O HOH 128 17.726 10.469 26.240 0.84 22.85 O HETATM 690 1H HOH 128 17.097 10.379 26.985 1.00 0.00 H HETATM 691 2H HOH 128 17.781 11.461 26.212 1.00 0.00 H HETATM 692 O HOH 129 18.837 8.671 24.315 0.96 19.71 O HETATM 693 1H HOH 129 18.481 9.364 24.922 1.00 0.00 H HETATM 694 2H HOH 129 18.894 9.134 23.457 1.00 0.00 H HETATM 695 O HOH 130 20.464 6.870 25.714 0.83 32.96 O HETATM 696 1H HOH 130 21.142 6.722 25.041 1.00 0.00 H HETATM 697 2H HOH 130 19.897 7.550 25.285 1.00 0.00 H HETATM 698 O HOH 131 14.707 5.497 23.442 0.99 22.64 O HETATM 699 1H HOH 131 13.868 5.072 23.740 1.00 0.00 H HETATM 700 2H HOH 131 14.426 6.009 22.650 1.00 0.00 H HETATM 701 O HOH 132 15.844 9.601 24.524 1.04 20.24 O HETATM 702 1H HOH 132 16.389 10.154 25.108 1.00 0.00 H HETATM 703 2H HOH 132 15.651 8.848 25.103 1.00 0.00 H HETATM 704 O HOH 133 32.324 12.464 20.257 0.99 32.23 O HETATM 705 1H HOH 133 32.779 11.968 20.951 1.00 0.00 H HETATM 706 2H HOH 133 31.783 13.081 20.800 1.00 0.00 H HETATM 707 O HOH 134 23.504 15.801 29.744 1.03 29.96 O HETATM 708 1H HOH 134 24.175 15.561 29.077 1.00 0.00 H HETATM 709 2H HOH 134 24.058 16.159 30.444 1.00 0.00 H HETATM 710 O HOH 135 25.533 15.435 27.806 1.04 24.81 O HETATM 711 1H HOH 135 25.875 16.327 27.562 1.00 0.00 H HETATM 712 2H HOH 135 25.048 15.188 27.002 1.00 0.00 H HETATM 713 O HOH 136 26.427 17.858 26.747 0.99 38.36 O HETATM 714 1H HOH 136 26.661 18.780 26.543 1.00 0.00 H HETATM 715 2H HOH 136 26.248 17.556 25.840 1.00 0.00 H HETATM 716 O HOH 137 25.752 13.711 24.481 1.07 19.51 O HETATM 717 1H HOH 137 24.888 13.771 24.917 1.00 0.00 H HETATM 718 2H HOH 137 26.107 12.867 24.825 1.00 0.00 H HETATM 719 O HOH 138 26.378 17.651 23.809 0.95 33.24 O HETATM 720 1H HOH 138 25.693 17.042 23.462 1.00 0.00 H HETATM 721 2H HOH 138 27.118 17.240 23.326 1.00 0.00 H HETATM 722 O HOH 139 26.896 15.315 22.547 1.01 26.70 O HETATM 723 1H HOH 139 27.625 14.973 21.989 1.00 0.00 H HETATM 724 2H HOH 139 26.618 14.577 23.121 1.00 0.00 H HETATM 725 O HOH 140 28.880 15.328 20.777 1.04 31.16 O HETATM 726 1H HOH 140 29.249 16.239 20.833 1.00 0.00 H HETATM 727 2H HOH 140 28.777 15.270 19.802 1.00 0.00 H HETATM 728 O HOH 141 27.379 21.647 21.515 0.93 49.57 O HETATM 729 1H HOH 141 27.815 21.704 20.657 1.00 0.00 H HETATM 730 2H HOH 141 26.750 22.386 21.438 1.00 0.00 H HETATM 731 O HOH 142 30.181 23.356 17.893 0.54 77.78 O HETATM 732 1H HOH 142 29.236 23.141 17.898 1.00 0.00 H HETATM 733 2H HOH 142 30.269 23.640 16.971 1.00 0.00 H HETATM 734 O HOH 143 28.984 23.507 15.097 0.13 92.74 O HETATM 735 1H HOH 143 28.989 22.678 14.592 1.00 0.00 H HETATM 736 2H HOH 143 28.168 23.443 15.610 1.00 0.00 H HETATM 737 O HOH 144 21.318 24.555 20.490 1.17 61.41 O HETATM 738 1H HOH 144 21.522 25.402 20.889 1.00 0.00 H HETATM 739 2H HOH 144 22.166 24.075 20.532 1.00 0.00 H HETATM 740 O HOH 145 26.680 22.775 11.334 0.55 42.20 O HETATM 741 1H HOH 145 26.136 23.209 12.001 1.00 0.00 H HETATM 742 2H HOH 145 26.592 21.849 11.630 1.00 0.00 H HETATM 743 O HOH 146 6.828 7.588 13.173 0.96 47.11 O HETATM 744 1H HOH 146 7.713 7.544 12.808 1.00 0.00 H HETATM 745 2H HOH 146 6.680 8.548 13.207 1.00 0.00 H HETATM 746 O HOH 147 27.954 22.376 8.976 0.93 59.90 O HETATM 747 1H HOH 147 27.504 22.292 9.847 1.00 0.00 H HETATM 748 2H HOH 147 27.959 23.334 8.933 1.00 0.00 H HETATM 749 O HOH 148 30.082 18.819 18.038 1.09 63.93 O HETATM 750 1H HOH 148 29.781 19.651 17.650 1.00 0.00 H HETATM 751 2H HOH 148 29.520 18.205 17.511 1.00 0.00 H HETATM 752 O HOH 149 34.731 19.565 18.815 0.77 99.80 O HETATM 753 1H HOH 149 34.161 20.130 18.300 1.00 0.00 H HETATM 754 2H HOH 149 34.525 18.685 18.425 1.00 0.00 H HETATM 755 O HOH 150 32.285 15.414 9.290 0.67103.07 O HETATM 756 1H HOH 150 31.738 14.877 8.711 1.00 0.00 H HETATM 757 2H HOH 150 32.923 15.783 8.664 1.00 0.00 H HETATM 758 O HOH 151 32.563 18.196 9.383 0.78 59.49 O HETATM 759 1H HOH 151 33.037 18.419 10.179 1.00 0.00 H HETATM 760 2H HOH 151 32.316 17.268 9.518 1.00 0.00 H HETATM 761 O HOH 152 28.798 5.417 9.887 0.92 19.98 O HETATM 762 1H HOH 152 29.027 5.710 10.795 1.00 0.00 H HETATM 763 2H HOH 152 29.448 5.888 9.362 1.00 0.00 H HETATM 764 O HOH 153 28.973 2.252 9.254 0.96 75.28 O HETATM 765 1H HOH 153 29.673 2.224 8.598 1.00 0.00 H HETATM 766 2H HOH 153 28.821 3.208 9.354 1.00 0.00 H HETATM 767 O HOH 154 25.690 -4.861 20.767 0.63 57.98 O HETATM 768 1H HOH 154 25.889 -3.934 20.636 1.00 0.00 H HETATM 769 2H HOH 154 25.388 -5.149 19.902 1.00 0.00 H HETATM 770 O HOH 155 13.650 17.225 4.228 0.95 32.85 O HETATM 771 1H HOH 155 14.474 16.765 4.436 1.00 0.00 H HETATM 772 2H HOH 155 13.899 17.765 3.444 1.00 0.00 H HETATM 773 O HOH 156 23.980 6.477 25.406 1.18 64.12 O HETATM 774 1H HOH 156 24.506 6.779 24.628 1.00 0.00 H HETATM 775 2H HOH 156 24.258 5.546 25.299 1.00 0.00 H HETATM 776 O HOH 157 24.481 3.141 25.173 0.92 40.39 O HETATM 777 1H HOH 157 25.095 3.813 24.762 1.00 0.00 H HETATM 778 2H HOH 157 25.328 2.604 25.254 1.00 0.00 H HETATM 779 O HOH 158 6.997 10.570 7.316 0.25102.84 O HETATM 780 1H HOH 158 6.789 11.497 7.449 1.00 0.00 H HETATM 781 2H HOH 158 7.875 10.479 7.692 1.00 0.00 H HETATM 782 O HOH 159 7.936 5.933 9.789 0.70 85.25 O HETATM 783 1H HOH 159 7.349 6.349 10.423 1.00 0.00 H HETATM 784 2H HOH 159 8.626 5.520 10.316 1.00 0.00 H HETATM 785 O HOH 160 20.168 2.811 23.283 0.86 44.81 O HETATM 786 1H HOH 160 19.603 2.869 22.478 1.00 0.00 H HETATM 787 2H HOH 160 19.625 3.345 23.893 1.00 0.00 H HETATM 788 O HOH 161 18.977 5.437 4.719 0.98 22.73 O HETATM 789 1H HOH 161 19.671 5.872 4.220 1.00 0.00 H HETATM 790 2H HOH 161 19.267 5.612 5.636 1.00 0.00 H HETATM 791 O HOH 162 18.231 23.510 15.843 1.02 37.81 O HETATM 792 1H HOH 162 17.657 24.127 16.318 1.00 0.00 H HETATM 793 2H HOH 162 19.107 23.870 16.089 1.00 0.00 H HETATM 794 O HOH 163 16.815 7.796 1.123 1.03 62.89 O HETATM 795 1H HOH 163 16.729 6.896 0.788 1.00 0.00 H HETATM 796 2H HOH 163 17.516 7.728 1.772 1.00 0.00 H HETATM 797 O HOH 164 15.272 10.997 2.481 0.89 60.83 O HETATM 798 1H HOH 164 15.327 10.197 3.024 1.00 0.00 H HETATM 799 2H HOH 164 15.090 10.619 1.614 1.00 0.00 H HETATM 800 O HOH 165 16.858 17.514 1.857 0.54 84.52 O HETATM 801 1H HOH 165 16.655 16.608 2.068 1.00 0.00 H HETATM 802 2H HOH 165 16.011 17.981 1.950 1.00 0.00 H HETATM 803 O HOH 166 16.008 5.793 4.215 1.09 52.20 O HETATM 804 1H HOH 166 16.956 5.625 4.386 1.00 0.00 H HETATM 805 2H HOH 166 15.917 6.726 4.460 1.00 0.00 H HETATM 806 O HOH 167 27.117 0.728 4.251 0.79 75.24 O HETATM 807 1H HOH 167 27.951 0.400 4.621 1.00 0.00 H HETATM 808 2H HOH 167 27.237 0.465 3.336 1.00 0.00 H HETATM 809 O HOH 168 15.240 22.515 19.162 0.81 57.28 O HETATM 810 1H HOH 168 15.789 23.291 19.331 1.00 0.00 H HETATM 811 2H HOH 168 15.478 22.288 18.249 1.00 0.00 H HETATM 812 O HOH 169 4.501 11.947 13.932 0.89 66.90 O HETATM 813 1H HOH 169 5.312 11.529 13.625 1.00 0.00 H HETATM 814 2H HOH 169 4.083 11.243 14.430 1.00 0.00 H HETATM 815 O HOH 170 8.906 14.014 4.843 0.96 54.12 O HETATM 816 1H HOH 170 9.309 14.159 3.979 1.00 0.00 H HETATM 817 2H HOH 170 9.627 14.283 5.417 1.00 0.00 H HETATM 818 O HOH 171 8.119 13.665 9.503 0.87 35.53 O HETATM 819 1H HOH 171 9.005 13.351 9.772 1.00 0.00 H HETATM 820 2H HOH 171 8.284 14.014 8.624 1.00 0.00 H HETATM 821 O HOH 172 23.066 22.609 18.844 1.39 69.69 O HETATM 822 1H HOH 172 23.926 23.057 18.688 1.00 0.00 H HETATM 823 2H HOH 172 23.208 22.410 19.790 1.00 0.00 H HETATM 824 O HOH 173 16.552 3.462 22.914 0.92 36.45 O HETATM 825 1H HOH 173 15.857 4.133 23.069 1.00 0.00 H HETATM 826 2H HOH 173 17.000 3.503 23.776 1.00 0.00 H HETATM 827 O HOH 174 19.417 0.014 24.102 0.73 66.51 O HETATM 828 1H HOH 174 19.630 0.947 24.154 1.00 0.00 H HETATM 829 2H HOH 174 19.018 -0.145 24.981 1.00 0.00 H HETATM 830 O HOH 175 30.724 6.824 18.529 0.97 25.67 O HETATM 831 1H HOH 175 31.414 7.448 18.266 1.00 0.00 H HETATM 832 2H HOH 175 29.911 7.341 18.431 1.00 0.00 H HETATM 833 O HOH 176 18.538 4.932 24.839 0.91 42.20 O HETATM 834 1H HOH 176 18.549 5.898 24.844 1.00 0.00 H HETATM 835 2H HOH 176 18.914 4.716 25.716 1.00 0.00 H HETATM 836 O HOH 177 18.485 3.046 21.123 0.97 32.40 O HETATM 837 1H HOH 177 18.104 2.901 20.247 1.00 0.00 H HETATM 838 2H HOH 177 17.684 3.177 21.692 1.00 0.00 H HETATM 839 O HOH 178 29.824 17.875 20.573 1.05 40.66 O HETATM 840 1H HOH 178 29.555 18.729 20.924 1.00 0.00 H HETATM 841 2H HOH 178 30.094 18.120 19.656 1.00 0.00 H HETATM 842 O HOH 179 35.219 16.366 10.772 0.69 66.32 O HETATM 843 1H HOH 179 34.924 15.569 11.224 1.00 0.00 H HETATM 844 2H HOH 179 35.630 15.974 9.990 1.00 0.00 H HETATM 845 O HOH 180 11.463 15.832 3.476 0.85 29.34 O HETATM 846 1H HOH 180 12.214 16.330 3.856 1.00 0.00 H HETATM 847 2H HOH 180 11.157 16.407 2.777 1.00 0.00 H HETATM 848 O HOH 181 19.141 10.483 1.110 0.88 64.60 O HETATM 849 1H HOH 181 18.534 10.470 0.372 1.00 0.00 H HETATM 850 2H HOH 181 19.851 11.082 0.796 1.00 0.00 H HETATM 851 O HOH 182 33.991 10.685 11.527 0.00 94.42 O HETATM 852 1H HOH 182 33.606 10.185 12.264 1.00 0.00 H HETATM 853 2H HOH 182 33.989 10.036 10.823 1.00 0.00 H HETATM 854 O HOH 183 15.890 25.119 27.944 1.01 42.30 O HETATM 855 1H HOH 183 15.086 25.546 28.254 1.00 0.00 H HETATM 856 2H HOH 183 15.573 24.268 27.635 1.00 0.00 H HETATM 857 O HOH 184 23.415 -2.080 5.918 0.74 48.78 O HETATM 858 1H HOH 184 22.947 -1.313 6.279 1.00 0.00 H HETATM 859 2H HOH 184 23.154 -2.002 4.985 1.00 0.00 H HETATM 860 O HOH 185 13.587 17.702 29.093 1.05 43.90 O HETATM 861 1H HOH 185 13.371 17.753 30.032 1.00 0.00 H HETATM 862 2H HOH 185 13.307 18.583 28.757 1.00 0.00 H HETATM 863 O HOH 186 28.359 20.300 10.920 0.75 44.10 O HETATM 864 1H HOH 186 28.474 20.686 10.036 1.00 0.00 H HETATM 865 2H HOH 186 29.275 20.264 11.232 1.00 0.00 H HETATM 866 O HOH 187 29.302 20.849 13.424 0.69 61.36 O HETATM 867 1H HOH 187 28.582 20.759 12.779 1.00 0.00 H HETATM 868 2H HOH 187 29.058 20.115 14.037 1.00 0.00 H HETATM 869 O HOH 188 29.245 19.675 23.431 1.00 50.45 O HETATM 870 1H HOH 188 29.604 20.450 22.994 1.00 0.00 H HETATM 871 2H HOH 188 30.012 19.361 23.925 1.00 0.00 H HETATM 872 O HOH 189 20.229 24.669 17.297 1.05 53.41 O HETATM 873 1H HOH 189 21.188 24.621 17.425 1.00 0.00 H HETATM 874 2H HOH 189 19.951 24.347 18.172 1.00 0.00 H HETATM 875 O HOH 190 38.630 11.978 17.882 0.90 47.36 O HETATM 876 1H HOH 190 39.128 12.212 18.693 1.00 0.00 H HETATM 877 2H HOH 190 37.729 12.183 18.186 1.00 0.00 H MASTER 226 0 0 1 6 0 0 6 876 1 0 6 END