USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 410 hydrogens (6 hets) HEADER SWEET PROTEIN 30-APR-98 2BRZ TITLE SOLUTION NMR STRUCTURE OF THE SWEET PROTEIN BRAZZEIN, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: BRAZZEIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PENTADIPLANDRA BRAZZEANA; SOURCE 3 ORGANISM_TAXID: 43545; SOURCE 4 ORGAN: FRUIT; SOURCE 5 TISSUE: PULP SURROUNDING SEEDS; SOURCE 6 OTHER_DETAILS: EXTRACTED FROM FRUIT GROWN IN THE WILD KEYWDS SWEET PROTEIN, CYSTEINE-STABILIZED ALPHA-BETA EXPDTA SOLUTION NMR AUTHOR J.E.CALDWELL,F.ABILDGAARD,Z.DZAKULA,D.MING,G.HELLEKANT, AUTHOR 2 J.L.MARKLEY REVDAT 2 24-FEB-09 2BRZ 1 VERSN REVDAT 1 01-JUL-98 2BRZ 0 JRNL AUTH J.E.CALDWELL,F.ABILDGAARD,Z.DZAKULA,D.MING, JRNL AUTH 2 G.HELLEKANT,J.L.MARKLEY JRNL TITL SOLUTION STRUCTURE OF THE THERMOSTABLE JRNL TITL 2 SWEET-TASTING PROTEIN BRAZZEIN. JRNL REF NAT.STRUCT.BIOL. V. 5 427 1998 JRNL REFN ISSN 1072-8368 JRNL PMID 9628478 JRNL DOI 10.1038/NSB0698-427 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.E.CALDWELL,F.ABILDGAARD,D.MING,G.HELLEKANT, REMARK 1 AUTH 2 J.L.MARKLEY REMARK 1 TITL COMPLETE 1H AND PARTIAL 13C RESONANCE ASSIGNMENTS REMARK 1 TITL 2 AT 37 AND 22 DEGREES C FOR BRAZZEIN, AN INTENSELY REMARK 1 TITL 3 SWEET PROTEIN REMARK 1 REF TO BE PUBLISHED REMARK 1 REFN REMARK 1 REFERENCE 2 REMARK 1 AUTH D.MING,G.HELLEKANT REMARK 1 TITL BRAZZEIN, A NEW HIGH-POTENCY THERMOSTABLE SWEET REMARK 1 TITL 2 PROTEIN FROM PENTADIPLANDRA BRAZZEANA B REMARK 1 REF FEBS LETT. V. 355 106 1994 REMARK 1 REFN ISSN 0014-5793 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.843 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REFINED USING FOUR CYCLES OF REMARK 3 SIMULATED ANNEALING REFINEMENT IN X-PLOR. REMARK 4 REMARK 4 2BRZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 295 REMARK 210 PH : 5.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, E.COSY, DQ, DQF COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : AM600, DMX750 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DYNAMICAL SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 CYS A 4 -3.44 -144.60 REMARK 500 TYR A 8 99.23 -67.10 REMARK 500 GLU A 9 39.58 -62.79 REMARK 500 ASN A 10 104.15 172.19 REMARK 500 TYR A 11 138.85 -179.28 REMARK 500 VAL A 13 98.54 -54.89 REMARK 500 SER A 14 -161.71 -176.51 REMARK 500 LYS A 15 89.25 20.07 REMARK 500 CYS A 16 92.93 -168.73 REMARK 500 GLN A 17 17.32 -149.83 REMARK 500 ALA A 19 71.13 -57.56 REMARK 500 ASN A 20 -72.60 -148.79 REMARK 500 GLN A 21 -75.39 -39.37 REMARK 500 ASN A 23 -76.43 -54.61 REMARK 500 LYS A 27 7.24 -60.38 REMARK 500 LEU A 28 -38.76 -163.88 REMARK 500 LYS A 30 36.42 -140.96 REMARK 500 HIS A 31 36.93 38.09 REMARK 500 ASP A 40 72.98 -166.66 REMARK 500 GLU A 41 36.28 25.30 REMARK 500 LYS A 42 -15.58 -144.44 REMARK 500 ARG A 43 42.10 89.12 REMARK 500 GLU A 53 104.81 60.74 REMARK 500 REMARK 500 REMARK: NULL DBREF 2BRZ A 2 54 UNP P56552 BRAZ_PENBA 2 54 SEQRES 1 A 54 PCA ASP LYS CYS LYS LYS VAL TYR GLU ASN TYR PRO VAL SEQRES 2 A 54 SER LYS CYS GLN LEU ALA ASN GLN CYS ASN TYR ASP CYS SEQRES 3 A 54 LYS LEU ASP LYS HIS ALA ARG SER GLY GLU CYS PHE TYR SEQRES 4 A 54 ASP GLU LYS ARG ASN LEU GLN CYS ILE CYS ASP TYR CYS SEQRES 5 A 54 GLU TYR MODRES 2BRZ PCA A 1 GLU PYROGLUTAMIC ACID HET PCA A 1 14 HETNAM PCA PYROGLUTAMIC ACID FORMUL 1 PCA C5 H7 N O3 HELIX 1 H1 GLN A 21 ASP A 29 1 9 SHEET 1 S1 3 LYS A 5 VAL A 7 0 SHEET 2 S1 3 ASN A 44 ASP A 50 -1 N CYS A 49 O LYS A 6 SHEET 3 S1 3 SER A 34 TYR A 39 -1 N SER A 34 O ASP A 50 SSBOND *** CYS A 4 CYS A 52 1555 1555 2.03 SSBOND *** CYS A 16 CYS A 37 1555 1555 2.03 SSBOND *** CYS A 22 CYS A 47 1555 1555 2.03 SSBOND *** CYS A 26 CYS A 49 1555 1555 2.03 LINK C PCA A 1 N ASP A 2 1555 1555 1.33 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0728 (180deg=-0.0728) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 138:sc= -0.213 (180deg=-0.973) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.335! C(o=-0.33!,f=-1.9!) USER MOD Single : A 11 TYR OH : rot 22:sc= -1.09 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0548 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.238 K(o=-0.24,f=-0.95) USER MOD Single : A 20 ASN : amide:sc= -1.05 K(o=-1.1,f=-0.01) USER MOD Single : A 21 GLN : amide:sc= -0.335 K(o=-0.34,f=-5.1!) USER MOD Single : A 23 ASN : amide:sc= 0.13 K(o=0.13,f=-7.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 34 SER OG : rot -90:sc= -2.25 USER MOD Single : A 39 TYR OH : rot 180:sc=-0.000913 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -2.26 K(o=-2.3,f=-9.1!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 51 TYR OH : rot -148:sc= 0.095 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.415 -13.636 -7.728 1.00 0.00 N HETATM 2 CA PCA A 1 -11.835 -14.902 -8.291 1.00 0.00 C HETATM 3 CB PCA A 1 -10.581 -15.678 -8.673 1.00 0.00 C HETATM 4 CG PCA A 1 -9.447 -14.715 -8.341 1.00 0.00 C HETATM 5 CD PCA A 1 -10.110 -13.474 -7.727 1.00 0.00 C HETATM 6 OE PCA A 1 -9.537 -12.490 -7.303 1.00 0.00 O HETATM 7 C PCA A 1 -12.686 -15.692 -7.299 1.00 0.00 C HETATM 8 O PCA A 1 -12.784 -16.916 -7.387 1.00 0.00 O HETATM 0 H2 PCA A 1 -10.839 -13.121 -8.424 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.456 -14.732 -9.171 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.497 -16.606 -8.108 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.582 -15.947 -9.729 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -8.743 -15.167 -7.642 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -8.883 -14.453 -9.236 1.00 0.00 H new ATOM 15 N ASP A 2 -13.296 -14.984 -6.355 1.00 0.00 N ATOM 16 CA ASP A 2 -14.130 -15.627 -5.347 1.00 0.00 C ATOM 17 C ASP A 2 -15.254 -14.702 -4.885 1.00 0.00 C ATOM 18 O ASP A 2 -15.468 -13.630 -5.451 1.00 0.00 O ATOM 19 CB ASP A 2 -13.275 -16.058 -4.154 1.00 0.00 C ATOM 20 CG ASP A 2 -11.838 -16.339 -4.549 1.00 0.00 C ATOM 21 OD1 ASP A 2 -11.076 -15.369 -4.746 1.00 0.00 O ATOM 22 OD2 ASP A 2 -11.474 -17.529 -4.665 1.00 0.00 O ATOM 0 H ASP A 2 -13.229 -13.970 -6.267 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.585 -16.509 -5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.295 -15.277 -3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.707 -16.952 -3.704 1.00 0.00 H new ATOM 27 N LYS A 3 -15.972 -15.133 -3.853 1.00 0.00 N ATOM 28 CA LYS A 3 -17.081 -14.361 -3.304 1.00 0.00 C ATOM 29 C LYS A 3 -16.624 -12.975 -2.850 1.00 0.00 C ATOM 30 O LYS A 3 -15.663 -12.843 -2.092 1.00 0.00 O ATOM 31 CB LYS A 3 -17.718 -15.126 -2.132 1.00 0.00 C ATOM 32 CG LYS A 3 -19.236 -15.209 -2.198 1.00 0.00 C ATOM 33 CD LYS A 3 -19.771 -16.293 -1.275 1.00 0.00 C ATOM 34 CE LYS A 3 -21.274 -16.467 -1.422 1.00 0.00 C ATOM 35 NZ LYS A 3 -21.630 -17.215 -2.660 1.00 0.00 N ATOM 0 H LYS A 3 -15.804 -16.019 -3.377 1.00 0.00 H new ATOM 0 HA LYS A 3 -17.824 -14.223 -4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -17.310 -16.136 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -17.431 -14.643 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -19.667 -14.247 -1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -19.547 -15.415 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -19.272 -17.237 -1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -19.533 -16.041 -0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -21.664 -16.997 -0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -21.752 -15.488 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -22.664 -17.312 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -21.280 -16.697 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -21.195 -18.159 -2.632 1.00 0.00 H new ATOM 49 N CYS A 4 -17.328 -11.945 -3.315 1.00 0.00 N ATOM 50 CA CYS A 4 -17.008 -10.566 -2.952 1.00 0.00 C ATOM 51 C CYS A 4 -18.279 -9.724 -2.823 1.00 0.00 C ATOM 52 O CYS A 4 -18.218 -8.549 -2.462 1.00 0.00 O ATOM 53 CB CYS A 4 -16.050 -9.945 -3.979 1.00 0.00 C ATOM 54 SG CYS A 4 -14.475 -9.377 -3.257 1.00 0.00 S ATOM 0 H CYS A 4 -18.125 -12.039 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.512 -10.579 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.840 -10.679 -4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -16.544 -9.102 -4.461 1.00 0.00 H new ATOM 59 N LYS A 5 -19.425 -10.331 -3.120 1.00 0.00 N ATOM 60 CA LYS A 5 -20.709 -9.641 -3.033 1.00 0.00 C ATOM 61 C LYS A 5 -21.455 -10.034 -1.764 1.00 0.00 C ATOM 62 O LYS A 5 -21.501 -11.210 -1.403 1.00 0.00 O ATOM 63 CB LYS A 5 -21.563 -9.961 -4.253 1.00 0.00 C ATOM 64 CG LYS A 5 -22.180 -11.344 -4.221 1.00 0.00 C ATOM 65 CD LYS A 5 -22.964 -11.601 -5.486 1.00 0.00 C ATOM 66 CE LYS A 5 -23.907 -12.782 -5.331 1.00 0.00 C ATOM 67 NZ LYS A 5 -24.807 -12.618 -4.157 1.00 0.00 N ATOM 0 H LYS A 5 -19.491 -11.302 -3.424 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.514 -8.569 -3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.359 -9.220 -4.333 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -20.950 -9.868 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -21.398 -12.095 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -22.835 -11.437 -3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -23.536 -10.710 -5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -22.275 -11.791 -6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -24.505 -12.891 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -23.327 -13.698 -5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -25.769 -12.919 -4.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -24.459 -13.201 -3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.822 -11.619 -3.868 1.00 0.00 H new ATOM 81 N LYS A 6 -22.037 -9.049 -1.085 1.00 0.00 N ATOM 82 CA LYS A 6 -22.777 -9.321 0.142 1.00 0.00 C ATOM 83 C LYS A 6 -23.898 -8.306 0.358 1.00 0.00 C ATOM 84 O LYS A 6 -23.676 -7.094 0.311 1.00 0.00 O ATOM 85 CB LYS A 6 -21.825 -9.335 1.336 1.00 0.00 C ATOM 86 CG LYS A 6 -21.715 -8.003 2.058 1.00 0.00 C ATOM 87 CD LYS A 6 -20.534 -7.994 3.022 1.00 0.00 C ATOM 88 CE LYS A 6 -20.862 -7.258 4.310 1.00 0.00 C ATOM 89 NZ LYS A 6 -21.524 -8.151 5.302 1.00 0.00 N ATOM 0 H LYS A 6 -22.011 -8.067 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 6 -23.240 -10.303 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.159 -10.093 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -20.834 -9.633 0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.599 -7.200 1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -22.637 -7.806 2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.246 -9.019 3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.677 -7.522 2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.947 -6.852 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.514 -6.412 4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -21.733 -7.614 6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.410 -8.519 4.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.892 -8.945 5.531 1.00 0.00 H new ATOM 103 N VAL A 7 -25.105 -8.816 0.593 1.00 0.00 N ATOM 104 CA VAL A 7 -26.266 -7.967 0.822 1.00 0.00 C ATOM 105 C VAL A 7 -26.117 -7.169 2.114 1.00 0.00 C ATOM 106 O VAL A 7 -25.714 -7.711 3.143 1.00 0.00 O ATOM 107 CB VAL A 7 -27.576 -8.800 0.859 1.00 0.00 C ATOM 108 CG1 VAL A 7 -27.380 -10.110 0.121 1.00 0.00 C ATOM 109 CG2 VAL A 7 -28.045 -9.068 2.286 1.00 0.00 C ATOM 0 H VAL A 7 -25.302 -9.816 0.629 1.00 0.00 H new ATOM 0 HA VAL A 7 -26.326 -7.269 -0.013 1.00 0.00 H new ATOM 0 HB VAL A 7 -28.351 -8.214 0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -28.304 -10.687 0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -27.114 -9.907 -0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -26.581 -10.679 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -28.964 -9.653 2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -27.275 -9.622 2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -28.231 -8.121 2.792 1.00 0.00 H new ATOM 119 N TYR A 8 -26.462 -5.890 2.059 1.00 0.00 N ATOM 120 CA TYR A 8 -26.381 -5.038 3.236 1.00 0.00 C ATOM 121 C TYR A 8 -27.408 -5.496 4.264 1.00 0.00 C ATOM 122 O TYR A 8 -28.593 -5.177 4.156 1.00 0.00 O ATOM 123 CB TYR A 8 -26.619 -3.571 2.855 1.00 0.00 C ATOM 124 CG TYR A 8 -26.449 -2.563 3.986 1.00 0.00 C ATOM 125 CD1 TYR A 8 -26.020 -2.938 5.262 1.00 0.00 C ATOM 126 CD2 TYR A 8 -26.717 -1.215 3.764 1.00 0.00 C ATOM 127 CE1 TYR A 8 -25.870 -2.003 6.269 1.00 0.00 C ATOM 128 CE2 TYR A 8 -26.568 -0.278 4.769 1.00 0.00 C ATOM 129 CZ TYR A 8 -26.145 -0.677 6.017 1.00 0.00 C ATOM 130 OH TYR A 8 -25.994 0.254 7.018 1.00 0.00 O ATOM 0 H TYR A 8 -26.799 -5.422 1.217 1.00 0.00 H new ATOM 0 HA TYR A 8 -25.383 -5.117 3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -25.933 -3.307 2.050 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -27.629 -3.477 2.456 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -25.802 -3.976 5.465 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -27.048 -0.895 2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -25.538 -2.311 7.250 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -26.782 0.763 4.576 1.00 0.00 H new ATOM 0 HH TYR A 8 -26.227 1.142 6.676 1.00 0.00 H new ATOM 140 N GLU A 9 -26.951 -6.259 5.248 1.00 0.00 N ATOM 141 CA GLU A 9 -27.831 -6.781 6.288 1.00 0.00 C ATOM 142 C GLU A 9 -28.458 -5.653 7.104 1.00 0.00 C ATOM 143 O GLU A 9 -28.596 -5.758 8.321 1.00 0.00 O ATOM 144 CB GLU A 9 -27.049 -7.708 7.214 1.00 0.00 C ATOM 145 CG GLU A 9 -26.013 -8.555 6.495 1.00 0.00 C ATOM 146 CD GLU A 9 -25.498 -9.698 7.347 1.00 0.00 C ATOM 147 OE1 GLU A 9 -26.307 -10.301 8.083 1.00 0.00 O ATOM 148 OE2 GLU A 9 -24.285 -9.989 7.281 1.00 0.00 O ATOM 0 H GLU A 9 -25.973 -6.531 5.349 1.00 0.00 H new ATOM 0 HA GLU A 9 -28.632 -7.337 5.801 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -26.551 -7.110 7.977 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -27.748 -8.365 7.731 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -26.450 -8.957 5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -25.176 -7.923 6.198 1.00 0.00 H new ATOM 155 N ASN A 10 -28.835 -4.581 6.422 1.00 0.00 N ATOM 156 CA ASN A 10 -29.449 -3.427 7.071 1.00 0.00 C ATOM 157 C ASN A 10 -29.597 -2.279 6.074 1.00 0.00 C ATOM 158 O ASN A 10 -28.622 -1.606 5.740 1.00 0.00 O ATOM 159 CB ASN A 10 -28.612 -2.988 8.287 1.00 0.00 C ATOM 160 CG ASN A 10 -29.325 -3.232 9.606 1.00 0.00 C ATOM 161 OD1 ASN A 10 -30.049 -2.368 10.101 1.00 0.00 O ATOM 162 ND2 ASN A 10 -29.127 -4.414 10.179 1.00 0.00 N ATOM 0 H ASN A 10 -28.726 -4.485 5.412 1.00 0.00 H new ATOM 0 HA ASN A 10 -30.441 -3.708 7.423 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -27.665 -3.527 8.285 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -28.375 -1.928 8.197 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -29.583 -4.635 11.064 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -28.519 -5.101 9.734 1.00 0.00 H new ATOM 169 N TYR A 11 -30.825 -2.070 5.608 1.00 0.00 N ATOM 170 CA TYR A 11 -31.119 -1.014 4.643 1.00 0.00 C ATOM 171 C TYR A 11 -32.611 -1.003 4.307 1.00 0.00 C ATOM 172 O TYR A 11 -33.218 -2.062 4.142 1.00 0.00 O ATOM 173 CB TYR A 11 -30.316 -1.227 3.355 1.00 0.00 C ATOM 174 CG TYR A 11 -30.341 -0.041 2.420 1.00 0.00 C ATOM 175 CD1 TYR A 11 -29.489 1.038 2.617 1.00 0.00 C ATOM 176 CD2 TYR A 11 -31.215 0.000 1.341 1.00 0.00 C ATOM 177 CE1 TYR A 11 -29.507 2.125 1.765 1.00 0.00 C ATOM 178 CE2 TYR A 11 -31.237 1.084 0.484 1.00 0.00 C ATOM 179 CZ TYR A 11 -30.382 2.143 0.701 1.00 0.00 C ATOM 180 OH TYR A 11 -30.400 3.222 -0.149 1.00 0.00 O ATOM 0 H TYR A 11 -31.637 -2.621 5.885 1.00 0.00 H new ATOM 0 HA TYR A 11 -30.839 -0.059 5.089 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -29.282 -1.451 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -30.709 -2.099 2.832 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -28.801 1.027 3.450 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -31.887 -0.828 1.169 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -28.839 2.957 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -31.921 1.101 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 11 -29.546 3.699 -0.090 1.00 0.00 H new ATOM 190 N PRO A 12 -33.231 0.188 4.196 1.00 0.00 N ATOM 191 CA PRO A 12 -34.657 0.301 3.876 1.00 0.00 C ATOM 192 C PRO A 12 -34.938 0.070 2.395 1.00 0.00 C ATOM 193 O PRO A 12 -34.614 0.911 1.555 1.00 0.00 O ATOM 194 CB PRO A 12 -34.978 1.744 4.262 1.00 0.00 C ATOM 195 CG PRO A 12 -33.705 2.478 4.028 1.00 0.00 C ATOM 196 CD PRO A 12 -32.602 1.514 4.373 1.00 0.00 C ATOM 0 HA PRO A 12 -35.259 -0.444 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -35.788 2.148 3.654 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -35.294 1.817 5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -33.628 2.805 2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -33.650 3.372 4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -31.740 1.640 3.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -32.249 1.657 5.394 1.00 0.00 H new ATOM 204 N VAL A 13 -35.542 -1.071 2.074 1.00 0.00 N ATOM 205 CA VAL A 13 -35.861 -1.394 0.689 1.00 0.00 C ATOM 206 C VAL A 13 -36.690 -0.288 0.053 1.00 0.00 C ATOM 207 O VAL A 13 -37.904 -0.216 0.233 1.00 0.00 O ATOM 208 CB VAL A 13 -36.618 -2.725 0.568 1.00 0.00 C ATOM 209 CG1 VAL A 13 -37.797 -2.769 1.530 1.00 0.00 C ATOM 210 CG2 VAL A 13 -37.078 -2.945 -0.865 1.00 0.00 C ATOM 0 H VAL A 13 -35.818 -1.783 2.750 1.00 0.00 H new ATOM 0 HA VAL A 13 -34.911 -1.489 0.163 1.00 0.00 H new ATOM 0 HB VAL A 13 -35.937 -3.533 0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -38.317 -3.721 1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -37.436 -2.663 2.553 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -38.484 -1.954 1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -37.613 -3.892 -0.934 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -37.740 -2.132 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -36.211 -2.969 -1.526 1.00 0.00 H new ATOM 220 N SER A 14 -36.011 0.570 -0.689 1.00 0.00 N ATOM 221 CA SER A 14 -36.646 1.687 -1.366 1.00 0.00 C ATOM 222 C SER A 14 -35.617 2.429 -2.200 1.00 0.00 C ATOM 223 O SER A 14 -34.549 1.891 -2.490 1.00 0.00 O ATOM 224 CB SER A 14 -37.276 2.642 -0.349 1.00 0.00 C ATOM 225 OG SER A 14 -36.298 3.499 0.215 1.00 0.00 O ATOM 0 H SER A 14 -35.004 0.512 -0.839 1.00 0.00 H new ATOM 0 HA SER A 14 -37.432 1.303 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 14 -38.050 3.237 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 14 -37.762 2.069 0.441 1.00 0.00 H new ATOM 0 HG SER A 14 -36.724 4.101 0.860 1.00 0.00 H new ATOM 231 N LYS A 15 -35.946 3.665 -2.567 1.00 0.00 N ATOM 232 CA LYS A 15 -35.056 4.516 -3.363 1.00 0.00 C ATOM 233 C LYS A 15 -34.012 3.684 -4.097 1.00 0.00 C ATOM 234 O LYS A 15 -32.930 3.428 -3.570 1.00 0.00 O ATOM 235 CB LYS A 15 -34.364 5.544 -2.466 1.00 0.00 C ATOM 236 CG LYS A 15 -35.324 6.514 -1.797 1.00 0.00 C ATOM 237 CD LYS A 15 -34.619 7.365 -0.753 1.00 0.00 C ATOM 238 CE LYS A 15 -35.588 8.301 -0.048 1.00 0.00 C ATOM 239 NZ LYS A 15 -35.875 9.518 -0.860 1.00 0.00 N ATOM 0 H LYS A 15 -36.833 4.106 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 15 -35.663 5.036 -4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -33.797 5.019 -1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -33.647 6.109 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -35.774 7.160 -2.551 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -36.136 5.958 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -34.138 6.718 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -33.831 7.948 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -36.519 7.773 0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -35.172 8.597 0.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -36.539 10.130 -0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -34.990 10.036 -1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -36.296 9.238 -1.769 1.00 0.00 H new ATOM 253 N CYS A 16 -34.342 3.245 -5.304 1.00 0.00 N ATOM 254 CA CYS A 16 -33.427 2.424 -6.082 1.00 0.00 C ATOM 255 C CYS A 16 -33.909 2.279 -7.525 1.00 0.00 C ATOM 256 O CYS A 16 -34.690 1.383 -7.847 1.00 0.00 O ATOM 257 CB CYS A 16 -33.281 1.049 -5.414 1.00 0.00 C ATOM 258 SG CYS A 16 -31.649 0.761 -4.660 1.00 0.00 S ATOM 0 H CYS A 16 -35.231 3.443 -5.763 1.00 0.00 H new ATOM 0 HA CYS A 16 -32.453 2.913 -6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -34.048 0.946 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -33.468 0.274 -6.157 1.00 0.00 H new ATOM 263 N GLN A 17 -33.424 3.166 -8.383 1.00 0.00 N ATOM 264 CA GLN A 17 -33.783 3.154 -9.796 1.00 0.00 C ATOM 265 C GLN A 17 -32.632 3.697 -10.637 1.00 0.00 C ATOM 266 O GLN A 17 -32.816 4.070 -11.793 1.00 0.00 O ATOM 267 CB GLN A 17 -35.045 3.988 -10.037 1.00 0.00 C ATOM 268 CG GLN A 17 -36.334 3.242 -9.733 1.00 0.00 C ATOM 269 CD GLN A 17 -36.628 2.145 -10.739 1.00 0.00 C ATOM 270 OE1 GLN A 17 -36.077 1.048 -10.658 1.00 0.00 O ATOM 271 NE2 GLN A 17 -37.500 2.437 -11.697 1.00 0.00 N ATOM 0 H GLN A 17 -32.776 3.909 -8.123 1.00 0.00 H new ATOM 0 HA GLN A 17 -33.983 2.124 -10.091 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -35.000 4.886 -9.420 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -35.061 4.316 -11.076 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -36.270 2.807 -8.736 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -37.164 3.949 -9.720 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -37.934 3.359 -11.728 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -37.736 1.739 -12.402 1.00 0.00 H new ATOM 280 N LEU A 18 -31.446 3.732 -10.035 1.00 0.00 N ATOM 281 CA LEU A 18 -30.244 4.228 -10.700 1.00 0.00 C ATOM 282 C LEU A 18 -29.000 3.798 -9.924 1.00 0.00 C ATOM 283 O LEU A 18 -28.955 3.910 -8.700 1.00 0.00 O ATOM 284 CB LEU A 18 -30.279 5.764 -10.792 1.00 0.00 C ATOM 285 CG LEU A 18 -30.934 6.354 -12.044 1.00 0.00 C ATOM 286 CD1 LEU A 18 -30.748 7.865 -12.066 1.00 0.00 C ATOM 287 CD2 LEU A 18 -30.360 5.724 -13.308 1.00 0.00 C ATOM 0 H LEU A 18 -31.291 3.419 -9.077 1.00 0.00 H new ATOM 0 HA LEU A 18 -30.209 3.809 -11.705 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -30.805 6.147 -9.918 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -29.255 6.134 -10.735 1.00 0.00 H new ATOM 0 HG LEU A 18 -32.000 6.131 -12.014 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -31.217 8.276 -12.960 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -31.210 8.301 -11.180 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -29.684 8.101 -12.074 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -30.842 6.160 -14.183 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -29.287 5.912 -13.353 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -30.540 4.649 -13.293 1.00 0.00 H new ATOM 299 N ALA A 19 -27.992 3.316 -10.644 1.00 0.00 N ATOM 300 CA ALA A 19 -26.747 2.882 -10.018 1.00 0.00 C ATOM 301 C ALA A 19 -26.119 4.016 -9.218 1.00 0.00 C ATOM 302 O ALA A 19 -25.096 4.573 -9.616 1.00 0.00 O ATOM 303 CB ALA A 19 -25.769 2.394 -11.072 1.00 0.00 C ATOM 0 H ALA A 19 -28.012 3.216 -11.659 1.00 0.00 H new ATOM 0 HA ALA A 19 -26.978 2.062 -9.338 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -24.845 2.074 -10.591 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -26.206 1.555 -11.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -25.553 3.203 -11.770 1.00 0.00 H new ATOM 309 N ASN A 20 -26.735 4.363 -8.096 1.00 0.00 N ATOM 310 CA ASN A 20 -26.225 5.441 -7.260 1.00 0.00 C ATOM 311 C ASN A 20 -26.536 5.199 -5.787 1.00 0.00 C ATOM 312 O ASN A 20 -25.643 4.879 -5.004 1.00 0.00 O ATOM 313 CB ASN A 20 -26.818 6.774 -7.716 1.00 0.00 C ATOM 314 CG ASN A 20 -26.223 7.957 -6.977 1.00 0.00 C ATOM 315 OD1 ASN A 20 -26.909 8.944 -6.708 1.00 0.00 O ATOM 316 ND2 ASN A 20 -24.941 7.866 -6.645 1.00 0.00 N ATOM 0 H ASN A 20 -27.583 3.917 -7.745 1.00 0.00 H new ATOM 0 HA ASN A 20 -25.141 5.472 -7.368 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -26.649 6.896 -8.786 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -27.897 6.759 -7.563 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -24.487 8.632 -6.147 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -24.410 7.030 -6.887 1.00 0.00 H new ATOM 323 N GLN A 21 -27.797 5.353 -5.409 1.00 0.00 N ATOM 324 CA GLN A 21 -28.194 5.147 -4.023 1.00 0.00 C ATOM 325 C GLN A 21 -27.453 3.953 -3.430 1.00 0.00 C ATOM 326 O GLN A 21 -26.513 4.118 -2.652 1.00 0.00 O ATOM 327 CB GLN A 21 -29.705 4.932 -3.923 1.00 0.00 C ATOM 328 CG GLN A 21 -30.215 4.889 -2.491 1.00 0.00 C ATOM 329 CD GLN A 21 -30.493 6.269 -1.926 1.00 0.00 C ATOM 330 OE1 GLN A 21 -31.609 6.778 -2.022 1.00 0.00 O ATOM 331 NE2 GLN A 21 -29.474 6.880 -1.334 1.00 0.00 N ATOM 0 H GLN A 21 -28.557 5.617 -6.036 1.00 0.00 H new ATOM 0 HA GLN A 21 -27.932 6.040 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -30.215 5.733 -4.459 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -29.966 3.999 -4.422 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -31.128 4.295 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -29.480 4.385 -1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -28.566 6.419 -1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -29.599 7.810 -0.935 1.00 0.00 H new ATOM 340 N CYS A 22 -27.872 2.751 -3.808 1.00 0.00 N ATOM 341 CA CYS A 22 -27.234 1.534 -3.317 1.00 0.00 C ATOM 342 C CYS A 22 -25.757 1.506 -3.708 1.00 0.00 C ATOM 343 O CYS A 22 -24.895 1.164 -2.897 1.00 0.00 O ATOM 344 CB CYS A 22 -27.957 0.300 -3.868 1.00 0.00 C ATOM 345 SG CYS A 22 -29.197 -0.397 -2.730 1.00 0.00 S ATOM 0 H CYS A 22 -28.648 2.592 -4.451 1.00 0.00 H new ATOM 0 HA CYS A 22 -27.300 1.522 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -28.447 0.566 -4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -27.219 -0.468 -4.101 1.00 0.00 H new ATOM 350 N ASN A 23 -25.475 1.864 -4.957 1.00 0.00 N ATOM 351 CA ASN A 23 -24.107 1.879 -5.465 1.00 0.00 C ATOM 352 C ASN A 23 -23.202 2.731 -4.581 1.00 0.00 C ATOM 353 O ASN A 23 -22.416 2.204 -3.793 1.00 0.00 O ATOM 354 CB ASN A 23 -24.084 2.404 -6.902 1.00 0.00 C ATOM 355 CG ASN A 23 -22.840 1.978 -7.655 1.00 0.00 C ATOM 356 OD1 ASN A 23 -22.302 0.893 -7.426 1.00 0.00 O ATOM 357 ND2 ASN A 23 -22.373 2.832 -8.558 1.00 0.00 N ATOM 0 H ASN A 23 -26.179 2.149 -5.638 1.00 0.00 H new ATOM 0 HA ASN A 23 -23.730 0.857 -5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -24.966 2.044 -7.431 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -24.142 3.492 -6.889 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -21.537 2.600 -9.095 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -22.850 3.720 -8.715 1.00 0.00 H new ATOM 364 N TYR A 24 -23.317 4.049 -4.714 1.00 0.00 N ATOM 365 CA TYR A 24 -22.504 4.967 -3.924 1.00 0.00 C ATOM 366 C TYR A 24 -22.510 4.550 -2.455 1.00 0.00 C ATOM 367 O TYR A 24 -21.484 4.616 -1.778 1.00 0.00 O ATOM 368 CB TYR A 24 -23.018 6.409 -4.091 1.00 0.00 C ATOM 369 CG TYR A 24 -23.125 7.190 -2.799 1.00 0.00 C ATOM 370 CD1 TYR A 24 -22.037 7.303 -1.945 1.00 0.00 C ATOM 371 CD2 TYR A 24 -24.314 7.810 -2.434 1.00 0.00 C ATOM 372 CE1 TYR A 24 -22.128 8.012 -0.763 1.00 0.00 C ATOM 373 CE2 TYR A 24 -24.413 8.521 -1.254 1.00 0.00 C ATOM 374 CZ TYR A 24 -23.318 8.620 -0.422 1.00 0.00 C ATOM 375 OH TYR A 24 -23.412 9.328 0.756 1.00 0.00 O ATOM 0 H TYR A 24 -23.963 4.504 -5.359 1.00 0.00 H new ATOM 0 HA TYR A 24 -21.475 4.928 -4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -22.352 6.942 -4.769 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -23.999 6.379 -4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -21.103 6.829 -2.209 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -25.174 7.735 -3.083 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.272 8.090 -0.109 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -25.344 8.997 -0.984 1.00 0.00 H new ATOM 0 HH TYR A 24 -24.316 9.694 0.846 1.00 0.00 H new ATOM 385 N ASP A 25 -23.668 4.120 -1.968 1.00 0.00 N ATOM 386 CA ASP A 25 -23.792 3.695 -0.581 1.00 0.00 C ATOM 387 C ASP A 25 -22.758 2.631 -0.248 1.00 0.00 C ATOM 388 O ASP A 25 -21.878 2.856 0.578 1.00 0.00 O ATOM 389 CB ASP A 25 -25.202 3.170 -0.308 1.00 0.00 C ATOM 390 CG ASP A 25 -26.206 4.290 -0.117 1.00 0.00 C ATOM 391 OD1 ASP A 25 -25.778 5.437 0.131 1.00 0.00 O ATOM 392 OD2 ASP A 25 -27.422 4.019 -0.216 1.00 0.00 O ATOM 0 H ASP A 25 -24.530 4.057 -2.510 1.00 0.00 H new ATOM 0 HA ASP A 25 -23.611 4.559 0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -25.519 2.538 -1.138 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -25.187 2.542 0.583 1.00 0.00 H new ATOM 397 N CYS A 26 -22.851 1.479 -0.899 1.00 0.00 N ATOM 398 CA CYS A 26 -21.897 0.408 -0.651 1.00 0.00 C ATOM 399 C CYS A 26 -20.479 0.936 -0.825 1.00 0.00 C ATOM 400 O CYS A 26 -19.578 0.606 -0.053 1.00 0.00 O ATOM 401 CB CYS A 26 -22.141 -0.763 -1.609 1.00 0.00 C ATOM 402 SG CYS A 26 -23.718 -1.638 -1.337 1.00 0.00 S ATOM 0 H CYS A 26 -23.567 1.264 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 26 -22.028 0.051 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -22.117 -0.391 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -21.322 -1.475 -1.510 1.00 0.00 H new ATOM 407 N LYS A 27 -20.296 1.763 -1.848 1.00 0.00 N ATOM 408 CA LYS A 27 -18.998 2.354 -2.141 1.00 0.00 C ATOM 409 C LYS A 27 -18.481 3.208 -0.984 1.00 0.00 C ATOM 410 O LYS A 27 -17.467 3.892 -1.126 1.00 0.00 O ATOM 411 CB LYS A 27 -19.076 3.201 -3.412 1.00 0.00 C ATOM 412 CG LYS A 27 -17.716 3.496 -4.023 1.00 0.00 C ATOM 413 CD LYS A 27 -17.847 4.122 -5.402 1.00 0.00 C ATOM 414 CE LYS A 27 -16.484 4.451 -5.989 1.00 0.00 C ATOM 415 NZ LYS A 27 -16.594 5.054 -7.346 1.00 0.00 N ATOM 0 H LYS A 27 -21.037 2.040 -2.492 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.296 1.533 -2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.692 2.684 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -19.575 4.142 -3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -17.160 4.168 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -17.141 2.573 -4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -18.376 3.438 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -18.446 5.030 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -15.961 5.141 -5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.883 3.543 -6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.643 5.264 -7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -17.071 4.386 -7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -17.145 5.934 -7.291 1.00 0.00 H new ATOM 429 N LEU A 28 -19.170 3.187 0.156 1.00 0.00 N ATOM 430 CA LEU A 28 -18.732 3.991 1.296 1.00 0.00 C ATOM 431 C LEU A 28 -19.389 3.550 2.602 1.00 0.00 C ATOM 432 O LEU A 28 -18.746 3.536 3.651 1.00 0.00 O ATOM 433 CB LEU A 28 -19.035 5.471 1.037 1.00 0.00 C ATOM 434 CG LEU A 28 -18.065 6.461 1.687 1.00 0.00 C ATOM 435 CD1 LEU A 28 -17.777 6.070 3.128 1.00 0.00 C ATOM 436 CD2 LEU A 28 -16.775 6.545 0.884 1.00 0.00 C ATOM 0 H LEU A 28 -20.014 2.636 0.314 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.657 3.844 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -19.035 5.642 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -20.042 5.687 1.394 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.533 7.445 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -17.086 6.788 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -18.707 6.066 3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.332 5.075 3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.096 7.253 1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.306 5.562 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -16.998 6.880 -0.129 1.00 0.00 H new ATOM 448 N ASP A 29 -20.665 3.193 2.541 1.00 0.00 N ATOM 449 CA ASP A 29 -21.381 2.764 3.735 1.00 0.00 C ATOM 450 C ASP A 29 -20.814 1.451 4.260 1.00 0.00 C ATOM 451 O ASP A 29 -21.000 1.105 5.426 1.00 0.00 O ATOM 452 CB ASP A 29 -22.876 2.608 3.443 1.00 0.00 C ATOM 453 CG ASP A 29 -23.617 3.931 3.497 1.00 0.00 C ATOM 454 OD1 ASP A 29 -23.006 4.967 3.160 1.00 0.00 O ATOM 455 OD2 ASP A 29 -24.807 3.929 3.876 1.00 0.00 O ATOM 0 H ASP A 29 -21.221 3.192 1.686 1.00 0.00 H new ATOM 0 HA ASP A 29 -21.252 3.531 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -23.006 2.162 2.457 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -23.315 1.919 4.165 1.00 0.00 H new ATOM 460 N LYS A 30 -20.116 0.723 3.393 1.00 0.00 N ATOM 461 CA LYS A 30 -19.517 -0.554 3.771 1.00 0.00 C ATOM 462 C LYS A 30 -18.139 -0.720 3.134 1.00 0.00 C ATOM 463 O LYS A 30 -17.753 -1.823 2.744 1.00 0.00 O ATOM 464 CB LYS A 30 -20.427 -1.713 3.358 1.00 0.00 C ATOM 465 CG LYS A 30 -21.787 -1.699 4.043 1.00 0.00 C ATOM 466 CD LYS A 30 -21.713 -2.247 5.466 1.00 0.00 C ATOM 467 CE LYS A 30 -22.118 -3.711 5.529 1.00 0.00 C ATOM 468 NZ LYS A 30 -21.914 -4.284 6.887 1.00 0.00 N ATOM 0 H LYS A 30 -19.951 0.995 2.424 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.400 -0.564 4.855 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -20.574 -1.681 2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.926 -2.654 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -22.171 -0.679 4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -22.493 -2.293 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.698 -2.134 5.847 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -22.364 -1.662 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -23.166 -3.810 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -21.537 -4.280 4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -22.202 -5.283 6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.910 -4.212 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -22.488 -3.757 7.576 1.00 0.00 H new ATOM 482 N HIS A 31 -17.401 0.381 3.034 1.00 0.00 N ATOM 483 CA HIS A 31 -16.064 0.356 2.447 1.00 0.00 C ATOM 484 C HIS A 31 -16.005 -0.596 1.256 1.00 0.00 C ATOM 485 O HIS A 31 -15.001 -1.277 1.045 1.00 0.00 O ATOM 486 CB HIS A 31 -15.033 -0.055 3.501 1.00 0.00 C ATOM 487 CG HIS A 31 -15.441 0.291 4.899 1.00 0.00 C ATOM 488 ND1 HIS A 31 -15.470 -0.630 5.925 1.00 0.00 N ATOM 489 CD2 HIS A 31 -15.843 1.466 5.439 1.00 0.00 C ATOM 490 CE1 HIS A 31 -15.873 -0.037 7.034 1.00 0.00 C ATOM 491 NE2 HIS A 31 -16.104 1.235 6.767 1.00 0.00 N ATOM 0 H HIS A 31 -17.705 1.301 3.351 1.00 0.00 H new ATOM 0 HA HIS A 31 -15.831 1.360 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -14.866 -1.130 3.435 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -14.083 0.430 3.277 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -15.940 2.409 4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -15.993 -0.512 7.996 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -16.424 1.933 7.438 1.00 0.00 H new ATOM 500 N ALA A 32 -17.083 -0.639 0.483 1.00 0.00 N ATOM 501 CA ALA A 32 -17.150 -1.510 -0.685 1.00 0.00 C ATOM 502 C ALA A 32 -16.559 -0.830 -1.913 1.00 0.00 C ATOM 503 O ALA A 32 -16.162 0.335 -1.857 1.00 0.00 O ATOM 504 CB ALA A 32 -18.588 -1.924 -0.952 1.00 0.00 C ATOM 0 H ALA A 32 -17.922 -0.082 0.643 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.558 -2.401 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.623 -2.574 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.979 -2.459 -0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.194 -1.037 -1.135 1.00 0.00 H new ATOM 510 N ARG A 33 -16.508 -1.562 -3.023 1.00 0.00 N ATOM 511 CA ARG A 33 -15.970 -1.029 -4.270 1.00 0.00 C ATOM 512 C ARG A 33 -17.103 -0.530 -5.163 1.00 0.00 C ATOM 513 O ARG A 33 -16.945 0.433 -5.914 1.00 0.00 O ATOM 514 CB ARG A 33 -15.142 -2.109 -4.989 1.00 0.00 C ATOM 515 CG ARG A 33 -13.666 -1.757 -5.118 1.00 0.00 C ATOM 516 CD ARG A 33 -12.964 -1.753 -3.765 1.00 0.00 C ATOM 517 NE ARG A 33 -11.960 -0.696 -3.676 1.00 0.00 N ATOM 518 CZ ARG A 33 -10.722 -0.812 -4.145 1.00 0.00 C ATOM 519 NH1 ARG A 33 -10.335 -1.936 -4.732 1.00 0.00 N ATOM 520 NH2 ARG A 33 -9.870 0.197 -4.028 1.00 0.00 N ATOM 0 H ARG A 33 -16.833 -2.527 -3.084 1.00 0.00 H new ATOM 0 HA ARG A 33 -15.317 -0.186 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -15.237 -3.050 -4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -15.557 -2.271 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -13.178 -2.474 -5.778 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -13.566 -0.776 -5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.702 -1.621 -2.974 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.489 -2.720 -3.600 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.224 0.182 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.988 -2.714 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.384 -2.023 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.164 1.064 -3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.920 0.107 -4.388 1.00 0.00 H new ATOM 534 N SER A 34 -18.247 -1.196 -5.067 1.00 0.00 N ATOM 535 CA SER A 34 -19.419 -0.836 -5.852 1.00 0.00 C ATOM 536 C SER A 34 -20.618 -1.664 -5.410 1.00 0.00 C ATOM 537 O SER A 34 -20.457 -2.700 -4.773 1.00 0.00 O ATOM 538 CB SER A 34 -19.152 -1.054 -7.342 1.00 0.00 C ATOM 539 OG SER A 34 -18.598 -2.337 -7.579 1.00 0.00 O ATOM 0 H SER A 34 -18.387 -1.994 -4.448 1.00 0.00 H new ATOM 0 HA SER A 34 -19.636 0.220 -5.688 1.00 0.00 H new ATOM 0 HB2 SER A 34 -20.082 -0.947 -7.901 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.470 -0.287 -7.708 1.00 0.00 H new ATOM 0 HG SER A 34 -17.620 -2.285 -7.534 1.00 0.00 H new ATOM 545 N GLY A 35 -21.817 -1.206 -5.746 1.00 0.00 N ATOM 546 CA GLY A 35 -23.014 -1.932 -5.364 1.00 0.00 C ATOM 547 C GLY A 35 -24.177 -1.659 -6.294 1.00 0.00 C ATOM 548 O GLY A 35 -24.041 -0.909 -7.261 1.00 0.00 O ATOM 0 H GLY A 35 -21.983 -0.349 -6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -22.801 -3.001 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -23.293 -1.657 -4.347 1.00 0.00 H new ATOM 552 N GLU A 36 -25.323 -2.269 -6.009 1.00 0.00 N ATOM 553 CA GLU A 36 -26.506 -2.078 -6.846 1.00 0.00 C ATOM 554 C GLU A 36 -27.728 -2.767 -6.253 1.00 0.00 C ATOM 555 O GLU A 36 -27.613 -3.677 -5.432 1.00 0.00 O ATOM 556 CB GLU A 36 -26.236 -2.595 -8.268 1.00 0.00 C ATOM 557 CG GLU A 36 -26.735 -1.662 -9.361 1.00 0.00 C ATOM 558 CD GLU A 36 -28.211 -1.345 -9.228 1.00 0.00 C ATOM 559 OE1 GLU A 36 -28.568 -0.550 -8.335 1.00 0.00 O ATOM 560 OE2 GLU A 36 -29.009 -1.891 -10.019 1.00 0.00 O ATOM 0 H GLU A 36 -25.459 -2.894 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 36 -26.718 -1.010 -6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -25.164 -2.746 -8.393 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -26.712 -3.568 -8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -26.164 -0.734 -9.330 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -26.551 -2.117 -10.334 1.00 0.00 H new ATOM 567 N CYS A 37 -28.896 -2.313 -6.682 1.00 0.00 N ATOM 568 CA CYS A 37 -30.160 -2.858 -6.215 1.00 0.00 C ATOM 569 C CYS A 37 -30.563 -4.059 -7.067 1.00 0.00 C ATOM 570 O CYS A 37 -31.110 -3.900 -8.157 1.00 0.00 O ATOM 571 CB CYS A 37 -31.231 -1.771 -6.280 1.00 0.00 C ATOM 572 SG CYS A 37 -30.572 -0.077 -6.161 1.00 0.00 S ATOM 0 H CYS A 37 -28.993 -1.559 -7.362 1.00 0.00 H new ATOM 0 HA CYS A 37 -30.053 -3.194 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -31.780 -1.872 -7.216 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -31.945 -1.930 -5.472 1.00 0.00 H new ATOM 577 N PHE A 38 -30.270 -5.260 -6.573 1.00 0.00 N ATOM 578 CA PHE A 38 -30.584 -6.487 -7.307 1.00 0.00 C ATOM 579 C PHE A 38 -31.910 -7.099 -6.857 1.00 0.00 C ATOM 580 O PHE A 38 -32.204 -7.165 -5.662 1.00 0.00 O ATOM 581 CB PHE A 38 -29.452 -7.503 -7.135 1.00 0.00 C ATOM 582 CG PHE A 38 -28.354 -7.346 -8.147 1.00 0.00 C ATOM 583 CD1 PHE A 38 -27.326 -6.441 -7.938 1.00 0.00 C ATOM 584 CD2 PHE A 38 -28.349 -8.103 -9.308 1.00 0.00 C ATOM 585 CE1 PHE A 38 -26.314 -6.294 -8.868 1.00 0.00 C ATOM 586 CE2 PHE A 38 -27.341 -7.959 -10.241 1.00 0.00 C ATOM 587 CZ PHE A 38 -26.322 -7.053 -10.021 1.00 0.00 C ATOM 0 H PHE A 38 -29.818 -5.411 -5.671 1.00 0.00 H new ATOM 0 HA PHE A 38 -30.684 -6.225 -8.360 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -29.032 -7.402 -6.134 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -29.863 -8.510 -7.208 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -27.315 -5.844 -7.038 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -29.143 -8.814 -9.485 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -25.518 -5.586 -8.693 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -27.350 -8.554 -11.142 1.00 0.00 H new ATOM 0 HZ PHE A 38 -25.533 -6.939 -10.750 1.00 0.00 H new ATOM 597 N TYR A 39 -32.692 -7.561 -7.834 1.00 0.00 N ATOM 598 CA TYR A 39 -33.982 -8.192 -7.569 1.00 0.00 C ATOM 599 C TYR A 39 -33.793 -9.669 -7.237 1.00 0.00 C ATOM 600 O TYR A 39 -32.683 -10.107 -6.938 1.00 0.00 O ATOM 601 CB TYR A 39 -34.901 -8.046 -8.781 1.00 0.00 C ATOM 602 CG TYR A 39 -35.394 -6.635 -9.006 1.00 0.00 C ATOM 603 CD1 TYR A 39 -34.583 -5.685 -9.615 1.00 0.00 C ATOM 604 CD2 TYR A 39 -36.673 -6.254 -8.618 1.00 0.00 C ATOM 605 CE1 TYR A 39 -35.030 -4.396 -9.828 1.00 0.00 C ATOM 606 CE2 TYR A 39 -37.128 -4.968 -8.831 1.00 0.00 C ATOM 607 CZ TYR A 39 -36.304 -4.043 -9.435 1.00 0.00 C ATOM 608 OH TYR A 39 -36.753 -2.760 -9.647 1.00 0.00 O ATOM 0 H TYR A 39 -32.450 -7.508 -8.823 1.00 0.00 H new ATOM 0 HA TYR A 39 -34.440 -7.695 -6.714 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -34.369 -8.381 -9.671 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -35.760 -8.705 -8.656 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -33.586 -5.960 -9.927 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -37.321 -6.975 -8.142 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -34.386 -3.669 -10.300 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -38.125 -4.688 -8.526 1.00 0.00 H new ATOM 0 HH TYR A 39 -37.671 -2.675 -9.314 1.00 0.00 H new ATOM 618 N ASP A 40 -34.878 -10.439 -7.302 1.00 0.00 N ATOM 619 CA ASP A 40 -34.812 -11.868 -7.016 1.00 0.00 C ATOM 620 C ASP A 40 -36.072 -12.573 -7.465 1.00 0.00 C ATOM 621 O ASP A 40 -36.892 -12.991 -6.649 1.00 0.00 O ATOM 622 CB ASP A 40 -34.575 -12.116 -5.529 1.00 0.00 C ATOM 623 CG ASP A 40 -35.517 -11.311 -4.654 1.00 0.00 C ATOM 624 OD1 ASP A 40 -36.002 -10.258 -5.120 1.00 0.00 O ATOM 625 OD2 ASP A 40 -35.768 -11.732 -3.506 1.00 0.00 O ATOM 0 H ASP A 40 -35.807 -10.098 -7.549 1.00 0.00 H new ATOM 0 HA ASP A 40 -33.971 -12.276 -7.576 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -34.702 -13.177 -5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -33.545 -11.862 -5.280 1.00 0.00 H new ATOM 630 N GLU A 41 -36.195 -12.711 -8.773 1.00 0.00 N ATOM 631 CA GLU A 41 -37.331 -13.367 -9.389 1.00 0.00 C ATOM 632 C GLU A 41 -38.579 -13.311 -8.503 1.00 0.00 C ATOM 633 O GLU A 41 -39.366 -14.256 -8.464 1.00 0.00 O ATOM 634 CB GLU A 41 -36.978 -14.821 -9.719 1.00 0.00 C ATOM 635 CG GLU A 41 -36.045 -15.468 -8.705 1.00 0.00 C ATOM 636 CD GLU A 41 -34.605 -15.018 -8.862 1.00 0.00 C ATOM 637 OE1 GLU A 41 -34.246 -14.547 -9.962 1.00 0.00 O ATOM 638 OE2 GLU A 41 -33.836 -15.135 -7.885 1.00 0.00 O ATOM 0 H GLU A 41 -35.504 -12.368 -9.441 1.00 0.00 H new ATOM 0 HA GLU A 41 -37.564 -12.830 -10.309 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -37.897 -15.404 -9.778 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -36.512 -14.858 -10.704 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -36.388 -15.229 -7.698 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -36.096 -16.552 -8.811 1.00 0.00 H new ATOM 645 N LYS A 42 -38.757 -12.196 -7.794 1.00 0.00 N ATOM 646 CA LYS A 42 -39.913 -12.028 -6.912 1.00 0.00 C ATOM 647 C LYS A 42 -40.410 -10.581 -6.903 1.00 0.00 C ATOM 648 O LYS A 42 -41.523 -10.308 -6.454 1.00 0.00 O ATOM 649 CB LYS A 42 -39.562 -12.470 -5.487 1.00 0.00 C ATOM 650 CG LYS A 42 -39.731 -13.967 -5.260 1.00 0.00 C ATOM 651 CD LYS A 42 -38.722 -14.507 -4.258 1.00 0.00 C ATOM 652 CE LYS A 42 -38.866 -13.836 -2.904 1.00 0.00 C ATOM 653 NZ LYS A 42 -37.732 -14.174 -2.000 1.00 0.00 N ATOM 0 H LYS A 42 -38.120 -11.400 -7.812 1.00 0.00 H new ATOM 0 HA LYS A 42 -40.716 -12.656 -7.297 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -38.530 -12.191 -5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -40.192 -11.929 -4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -40.741 -14.168 -4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -39.618 -14.493 -6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -38.858 -15.583 -4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -37.712 -14.350 -4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -38.916 -12.755 -3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -39.804 -14.145 -2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.864 -13.698 -1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -37.699 -15.203 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.839 -13.857 -2.429 1.00 0.00 H new ATOM 667 N ARG A 43 -39.582 -9.661 -7.396 1.00 0.00 N ATOM 668 CA ARG A 43 -39.937 -8.244 -7.441 1.00 0.00 C ATOM 669 C ARG A 43 -39.522 -7.535 -6.154 1.00 0.00 C ATOM 670 O ARG A 43 -40.265 -6.712 -5.620 1.00 0.00 O ATOM 671 CB ARG A 43 -41.437 -8.067 -7.670 1.00 0.00 C ATOM 672 CG ARG A 43 -41.796 -6.764 -8.373 1.00 0.00 C ATOM 673 CD ARG A 43 -41.857 -6.937 -9.882 1.00 0.00 C ATOM 674 NE ARG A 43 -40.697 -7.657 -10.399 1.00 0.00 N ATOM 675 CZ ARG A 43 -40.747 -8.477 -11.444 1.00 0.00 C ATOM 676 NH1 ARG A 43 -41.897 -8.679 -12.075 1.00 0.00 N ATOM 677 NH2 ARG A 43 -39.649 -9.093 -11.862 1.00 0.00 N ATOM 0 H ARG A 43 -38.657 -9.873 -7.771 1.00 0.00 H new ATOM 0 HA ARG A 43 -39.398 -7.795 -8.276 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -41.807 -8.904 -8.262 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -41.950 -8.105 -6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -42.759 -6.407 -8.008 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -41.059 -6.001 -8.124 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -42.766 -7.476 -10.148 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -41.917 -5.958 -10.357 1.00 0.00 H new ATOM 0 HE ARG A 43 -39.799 -7.524 -9.933 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -42.743 -8.205 -11.758 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -41.935 -9.308 -12.877 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -38.763 -8.938 -11.381 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -39.691 -9.722 -12.664 1.00 0.00 H new ATOM 691 N ASN A 44 -38.327 -7.856 -5.666 1.00 0.00 N ATOM 692 CA ASN A 44 -37.804 -7.249 -4.446 1.00 0.00 C ATOM 693 C ASN A 44 -36.317 -6.945 -4.607 1.00 0.00 C ATOM 694 O ASN A 44 -35.504 -7.857 -4.744 1.00 0.00 O ATOM 695 CB ASN A 44 -38.033 -8.180 -3.244 1.00 0.00 C ATOM 696 CG ASN A 44 -39.063 -9.254 -3.530 1.00 0.00 C ATOM 697 OD1 ASN A 44 -38.722 -10.364 -3.939 1.00 0.00 O ATOM 698 ND2 ASN A 44 -40.333 -8.930 -3.315 1.00 0.00 N ATOM 0 H ASN A 44 -37.701 -8.535 -6.098 1.00 0.00 H new ATOM 0 HA ASN A 44 -38.335 -6.314 -4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -37.089 -8.650 -2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -38.357 -7.589 -2.387 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -41.070 -9.613 -3.489 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -40.571 -7.998 -2.976 1.00 0.00 H new ATOM 705 N LEU A 45 -35.971 -5.661 -4.601 1.00 0.00 N ATOM 706 CA LEU A 45 -34.582 -5.246 -4.765 1.00 0.00 C ATOM 707 C LEU A 45 -33.847 -5.235 -3.434 1.00 0.00 C ATOM 708 O LEU A 45 -34.450 -5.067 -2.375 1.00 0.00 O ATOM 709 CB LEU A 45 -34.503 -3.864 -5.436 1.00 0.00 C ATOM 710 CG LEU A 45 -35.726 -2.969 -5.234 1.00 0.00 C ATOM 711 CD1 LEU A 45 -35.355 -1.508 -5.448 1.00 0.00 C ATOM 712 CD2 LEU A 45 -36.850 -3.381 -6.175 1.00 0.00 C ATOM 0 H LEU A 45 -36.631 -4.892 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.093 -5.974 -5.412 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.625 -3.343 -5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.350 -4.006 -6.506 1.00 0.00 H new ATOM 0 HG LEU A 45 -36.077 -3.088 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.236 -0.884 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -34.583 -1.220 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -34.980 -1.373 -6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -37.712 -2.733 -6.017 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.512 -3.290 -7.207 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -37.131 -4.415 -5.975 1.00 0.00 H new ATOM 724 N GLN A 46 -32.534 -5.427 -3.505 1.00 0.00 N ATOM 725 CA GLN A 46 -31.698 -5.450 -2.313 1.00 0.00 C ATOM 726 C GLN A 46 -30.339 -4.811 -2.580 1.00 0.00 C ATOM 727 O GLN A 46 -29.760 -4.973 -3.657 1.00 0.00 O ATOM 728 CB GLN A 46 -31.519 -6.888 -1.830 1.00 0.00 C ATOM 729 CG GLN A 46 -32.741 -7.439 -1.116 1.00 0.00 C ATOM 730 CD GLN A 46 -32.780 -8.954 -1.111 1.00 0.00 C ATOM 731 OE1 GLN A 46 -31.748 -9.612 -0.991 1.00 0.00 O ATOM 732 NE2 GLN A 46 -33.976 -9.515 -1.239 1.00 0.00 N ATOM 0 H GLN A 46 -32.026 -5.569 -4.378 1.00 0.00 H new ATOM 0 HA GLN A 46 -32.196 -4.869 -1.536 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -31.288 -7.525 -2.684 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -30.662 -6.934 -1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -32.751 -7.076 -0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -33.641 -7.058 -1.598 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -34.806 -8.930 -1.336 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -34.065 -10.531 -1.240 1.00 0.00 H new ATOM 741 N CYS A 47 -29.848 -4.082 -1.583 1.00 0.00 N ATOM 742 CA CYS A 47 -28.561 -3.400 -1.672 1.00 0.00 C ATOM 743 C CYS A 47 -27.398 -4.391 -1.653 1.00 0.00 C ATOM 744 O CYS A 47 -26.863 -4.716 -0.594 1.00 0.00 O ATOM 745 CB CYS A 47 -28.431 -2.389 -0.514 1.00 0.00 C ATOM 746 SG CYS A 47 -28.149 -0.653 -1.011 1.00 0.00 S ATOM 0 H CYS A 47 -30.329 -3.947 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 47 -28.519 -2.869 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -29.339 -2.433 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -27.608 -2.703 0.128 1.00 0.00 H new ATOM 751 N ILE A 48 -26.995 -4.853 -2.833 1.00 0.00 N ATOM 752 CA ILE A 48 -25.880 -5.782 -2.939 1.00 0.00 C ATOM 753 C ILE A 48 -24.568 -5.011 -3.027 1.00 0.00 C ATOM 754 O ILE A 48 -24.355 -4.236 -3.965 1.00 0.00 O ATOM 755 CB ILE A 48 -26.027 -6.720 -4.157 1.00 0.00 C ATOM 756 CG1 ILE A 48 -27.130 -7.751 -3.883 1.00 0.00 C ATOM 757 CG2 ILE A 48 -24.700 -7.408 -4.469 1.00 0.00 C ATOM 758 CD1 ILE A 48 -27.247 -8.830 -4.939 1.00 0.00 C ATOM 0 H ILE A 48 -27.423 -4.600 -3.724 1.00 0.00 H new ATOM 0 HA ILE A 48 -25.879 -6.403 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 48 -26.308 -6.131 -5.030 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -26.941 -8.222 -2.918 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -28.085 -7.232 -3.802 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -24.824 -8.065 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -23.944 -6.656 -4.692 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -24.383 -7.996 -3.607 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -28.049 -9.517 -4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -27.469 -8.373 -5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -26.307 -9.378 -5.005 1.00 0.00 H new ATOM 770 N CYS A 49 -23.703 -5.212 -2.033 1.00 0.00 N ATOM 771 CA CYS A 49 -22.415 -4.523 -1.984 1.00 0.00 C ATOM 772 C CYS A 49 -21.287 -5.399 -2.521 1.00 0.00 C ATOM 773 O CYS A 49 -20.947 -6.427 -1.932 1.00 0.00 O ATOM 774 CB CYS A 49 -22.097 -4.092 -0.552 1.00 0.00 C ATOM 775 SG CYS A 49 -23.309 -2.936 0.170 1.00 0.00 S ATOM 0 H CYS A 49 -23.871 -5.846 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 49 -22.491 -3.641 -2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -22.039 -4.980 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -21.112 -3.625 -0.536 1.00 0.00 H new ATOM 780 N ASP A 50 -20.706 -4.972 -3.637 1.00 0.00 N ATOM 781 CA ASP A 50 -19.600 -5.691 -4.262 1.00 0.00 C ATOM 782 C ASP A 50 -18.267 -5.073 -3.863 1.00 0.00 C ATOM 783 O ASP A 50 -18.088 -3.853 -3.907 1.00 0.00 O ATOM 784 CB ASP A 50 -19.749 -5.690 -5.784 1.00 0.00 C ATOM 785 CG ASP A 50 -20.741 -6.730 -6.270 1.00 0.00 C ATOM 786 OD1 ASP A 50 -21.884 -6.739 -5.769 1.00 0.00 O ATOM 787 OD2 ASP A 50 -20.372 -7.537 -7.149 1.00 0.00 O ATOM 0 H ASP A 50 -20.985 -4.125 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 50 -19.623 -6.723 -3.912 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -20.072 -4.702 -6.114 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -18.777 -5.877 -6.241 1.00 0.00 H new ATOM 792 N TYR A 51 -17.338 -5.928 -3.459 1.00 0.00 N ATOM 793 CA TYR A 51 -16.016 -5.488 -3.032 1.00 0.00 C ATOM 794 C TYR A 51 -14.977 -5.717 -4.127 1.00 0.00 C ATOM 795 O TYR A 51 -14.006 -4.967 -4.241 1.00 0.00 O ATOM 796 CB TYR A 51 -15.621 -6.238 -1.767 1.00 0.00 C ATOM 797 CG TYR A 51 -16.425 -5.841 -0.547 1.00 0.00 C ATOM 798 CD1 TYR A 51 -17.786 -6.111 -0.471 1.00 0.00 C ATOM 799 CD2 TYR A 51 -15.823 -5.203 0.528 1.00 0.00 C ATOM 800 CE1 TYR A 51 -18.526 -5.757 0.640 1.00 0.00 C ATOM 801 CE2 TYR A 51 -16.556 -4.843 1.644 1.00 0.00 C ATOM 802 CZ TYR A 51 -17.905 -5.122 1.696 1.00 0.00 C ATOM 803 OH TYR A 51 -18.636 -4.768 2.806 1.00 0.00 O ATOM 0 H TYR A 51 -17.477 -6.938 -3.418 1.00 0.00 H new ATOM 0 HA TYR A 51 -16.053 -4.418 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -15.741 -7.308 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -14.564 -6.063 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -18.274 -6.607 -1.297 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -14.766 -4.984 0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -19.583 -5.976 0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -16.073 -4.345 2.472 1.00 0.00 H new ATOM 0 HH TYR A 51 -18.263 -3.950 3.196 1.00 0.00 H new ATOM 813 N CYS A 52 -15.186 -6.754 -4.935 1.00 0.00 N ATOM 814 CA CYS A 52 -14.266 -7.076 -6.025 1.00 0.00 C ATOM 815 C CYS A 52 -14.768 -6.487 -7.339 1.00 0.00 C ATOM 816 O CYS A 52 -14.031 -5.799 -8.044 1.00 0.00 O ATOM 817 CB CYS A 52 -14.106 -8.592 -6.172 1.00 0.00 C ATOM 818 SG CYS A 52 -13.178 -9.386 -4.819 1.00 0.00 S ATOM 0 H CYS A 52 -15.983 -7.385 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 52 -13.296 -6.641 -5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -15.095 -9.045 -6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -13.601 -8.802 -7.115 1.00 0.00 H new ATOM 823 N GLU A 53 -16.028 -6.764 -7.659 1.00 0.00 N ATOM 824 CA GLU A 53 -16.636 -6.265 -8.887 1.00 0.00 C ATOM 825 C GLU A 53 -15.893 -6.778 -10.113 1.00 0.00 C ATOM 826 O GLU A 53 -14.802 -6.306 -10.436 1.00 0.00 O ATOM 827 CB GLU A 53 -16.655 -4.735 -8.890 1.00 0.00 C ATOM 828 CG GLU A 53 -17.792 -4.144 -9.710 1.00 0.00 C ATOM 829 CD GLU A 53 -17.467 -2.766 -10.255 1.00 0.00 C ATOM 830 OE1 GLU A 53 -16.496 -2.650 -11.031 1.00 0.00 O ATOM 831 OE2 GLU A 53 -18.184 -1.805 -9.908 1.00 0.00 O ATOM 0 H GLU A 53 -16.649 -7.333 -7.083 1.00 0.00 H new ATOM 0 HA GLU A 53 -17.661 -6.633 -8.927 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -16.735 -4.378 -7.863 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -15.706 -4.368 -9.282 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -18.022 -4.813 -10.539 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -18.687 -4.083 -9.091 1.00 0.00 H new ATOM 838 N TYR A 54 -16.491 -7.746 -10.798 1.00 0.00 N ATOM 839 CA TYR A 54 -15.887 -8.318 -11.993 1.00 0.00 C ATOM 840 C TYR A 54 -15.885 -7.299 -13.128 1.00 0.00 C ATOM 841 O TYR A 54 -16.722 -6.373 -13.092 1.00 0.00 O ATOM 842 CB TYR A 54 -16.642 -9.589 -12.407 1.00 0.00 C ATOM 843 CG TYR A 54 -16.683 -9.834 -13.900 1.00 0.00 C ATOM 844 CD1 TYR A 54 -17.677 -9.267 -14.689 1.00 0.00 C ATOM 845 CD2 TYR A 54 -15.732 -10.634 -14.520 1.00 0.00 C ATOM 846 CE1 TYR A 54 -17.719 -9.490 -16.052 1.00 0.00 C ATOM 847 CE2 TYR A 54 -15.768 -10.862 -15.881 1.00 0.00 C ATOM 848 CZ TYR A 54 -16.763 -10.289 -16.643 1.00 0.00 C ATOM 849 OH TYR A 54 -16.801 -10.515 -18.000 1.00 0.00 O ATOM 850 OXT TYR A 54 -15.045 -7.434 -14.043 1.00 0.00 O ATOM 0 H TYR A 54 -17.393 -8.150 -10.546 1.00 0.00 H new ATOM 0 HA TYR A 54 -14.853 -8.584 -11.773 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -16.176 -10.447 -11.923 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -17.664 -9.528 -12.033 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -18.428 -8.642 -14.229 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -14.951 -11.086 -13.927 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -18.497 -9.041 -16.652 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -15.020 -11.487 -16.346 1.00 0.00 H new ATOM 0 HH TYR A 54 -16.056 -11.098 -18.256 1.00 0.00 H new TER 860 TYR A 54 CONECT 1 2 5 9 CONECT 2 1 3 7 10 CONECT 3 2 4 11 12 CONECT 4 3 5 13 14 CONECT 5 1 4 6 CONECT 6 5 CONECT 7 2 8 15 CONECT 8 7 CONECT 9 1 CONECT 10 2 CONECT 11 3 CONECT 12 3 CONECT 13 4 CONECT 14 4 CONECT 15 7 CONECT 54 818 CONECT 258 572 CONECT 345 746 CONECT 402 775 CONECT 572 258 CONECT 746 345 CONECT 775 402 CONECT 818 54 END