USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 415 hydrogens (0 hets) HEADER GLYCOPROTEIN 28-NOV-90 1HCC TITLE THREE-DIMENSIONAL STRUCTURE OF A COMPLEMENT CONTROL PROTEIN TITLE 2 MODULE IN SOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: 16TH COMPLEMENT CONTROL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS GLYCOPROTEIN EXPDTA SOLUTION NMR AUTHOR D.G.NORMAN,P.B.BARLOW,I.D.C.CAMPBELL REVDAT 2 24-FEB-09 1HCC 1 VERSN REVDAT 1 15-APR-92 1HCC 0 JRNL AUTH D.G.NORMAN,P.N.BARLOW,M.BARON,A.J.DAY,R.B.SIM, JRNL AUTH 2 I.D.CAMPBELL JRNL TITL THREE-DIMENSIONAL STRUCTURE OF A COMPLEMENT JRNL TITL 2 CONTROL PROTEIN MODULE IN SOLUTION. JRNL REF J.MOL.BIOL. V. 219 717 1991 JRNL REFN ISSN 0022-2836 JRNL PMID 1829116 JRNL DOI 10.1016/0022-2836(91)90666-T REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH P.N.BARLOW,M.BARON,D.G.NORMAN,A.J.DAY,R.B.SIM, REMARK 1 AUTH 2 I.D.CAMPBELL REMARK 1 TITL SECONDARY STRUCTURE OF A COMPLEMENT CONTROL REMARK 1 TITL 2 PROTEIN MODULE BY TWO-DIMENSIONAL 1H NMR REMARK 1 REF BIOCHEMISTRY V. 30 997 1991 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HCC 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) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS A 54 CB HIS A 54 CG 0.108 REMARK 500 HIS A 54 NE2 HIS A 54 CD2 -0.089 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TRP A 52 CG - CD1 - NE1 ANGL. DEV. = -7.2 DEGREES REMARK 500 TRP A 52 CD1 - NE1 - CE2 ANGL. DEV. = 8.1 DEGREES REMARK 500 TRP A 52 NE1 - CE2 - CZ2 ANGL. DEV. = 7.7 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 LYS A 6 -147.66 -119.82 REMARK 500 HIS A 13 42.82 31.73 REMARK 500 GLN A 24 -86.12 -124.01 REMARK 500 PRO A 42 178.78 -58.11 REMARK 500 LEU A 48 70.08 -119.57 REMARK 500 HIS A 54 101.39 34.27 REMARK 500 REMARK 500 REMARK: NULL DBREF 1HCC A 1 59 UNP P08603 CFAH_HUMAN 927 985 SEQRES 1 A 59 GLU GLY LEU PRO CYS LYS SER PRO PRO GLU ILE SER HIS SEQRES 2 A 59 GLY VAL VAL ALA HIS MET SER ASP SER TYR GLN TYR GLY SEQRES 3 A 59 GLU GLU VAL THR TYR LYS CYS PHE GLU GLY PHE GLY ILE SEQRES 4 A 59 ASP GLY PRO ALA ILE ALA LYS CYS LEU GLY GLU LYS TRP SEQRES 5 A 59 SER HIS PRO PRO SER CYS ILE SHEET 1 S1 2 HIS A 13 VAL A 15 0 SHEET 2 S1 2 LYS A 32 PHE A 34 -1 SHEET 1 S2 2 GLU A 27 TYR A 31 0 SHEET 2 S2 2 ALA A 43 CYS A 47 -1 SHEET 1 S3 2 LYS A 46 LEU A 48 0 SHEET 2 S3 2 LYS A 51 SER A 53 -1 SHEET 1 S4 2 GLY A 38 ASP A 40 0 SHEET 2 S4 2 SER A 57 ILE A 59 -1 SSBOND *** CYS A 5 CYS A 47 1555 1555 2.02 SSBOND *** CYS A 33 CYS A 58 1555 1555 2.02 CISPEP 1 GLY A 2 LEU A 3 0 -0.21 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0161 (180deg=-0.329) USER MOD Single : A 7 SER OG : rot 30:sc= 0.404 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.312 K(o=-0.31,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=-0.14) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 42:sc= 0.0182 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= 0.526 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -150:sc= 0.055 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0447 USER MOD Single : A 54 HIS : no HE2:sc= -15.3! C(o=-15!,f=-17!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.643 -22.920 -8.875 1.00 0.00 N ATOM 2 CA GLU A 1 3.516 -21.727 -9.052 1.00 0.00 C ATOM 3 C GLU A 1 3.027 -20.627 -8.103 1.00 0.00 C ATOM 4 O GLU A 1 3.591 -20.463 -7.039 1.00 0.00 O ATOM 5 CB GLU A 1 3.439 -21.255 -10.530 1.00 0.00 C ATOM 6 CG GLU A 1 4.253 -19.954 -10.746 1.00 0.00 C ATOM 7 CD GLU A 1 4.066 -19.474 -12.198 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.525 -20.188 -13.075 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.472 -18.418 -12.348 1.00 0.00 O ATOM 0 H1 GLU A 1 2.959 -23.679 -9.512 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.699 -23.248 -7.890 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.660 -22.667 -9.100 1.00 0.00 H new ATOM 0 HA GLU A 1 4.554 -21.966 -8.820 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.820 -22.038 -11.185 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.398 -21.086 -10.807 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.921 -19.183 -10.050 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.309 -20.134 -10.543 1.00 0.00 H new ATOM 18 N GLY A 2 1.990 -19.939 -8.525 1.00 0.00 N ATOM 19 CA GLY A 2 1.366 -18.822 -7.748 1.00 0.00 C ATOM 20 C GLY A 2 2.352 -17.919 -6.963 1.00 0.00 C ATOM 21 O GLY A 2 3.546 -17.963 -7.180 1.00 0.00 O ATOM 0 H GLY A 2 1.532 -20.118 -9.419 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.799 -18.196 -8.437 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.652 -19.248 -7.043 1.00 0.00 H new ATOM 25 N LEU A 3 1.879 -17.085 -6.070 1.00 0.00 N ATOM 26 CA LEU A 3 0.419 -16.940 -5.754 1.00 0.00 C ATOM 27 C LEU A 3 -0.070 -15.826 -6.696 1.00 0.00 C ATOM 28 O LEU A 3 0.717 -14.964 -7.021 1.00 0.00 O ATOM 29 CB LEU A 3 0.282 -16.522 -4.274 1.00 0.00 C ATOM 30 CG LEU A 3 0.916 -17.608 -3.344 1.00 0.00 C ATOM 31 CD1 LEU A 3 1.039 -17.010 -1.901 1.00 0.00 C ATOM 32 CD2 LEU A 3 -0.017 -18.865 -3.288 1.00 0.00 C ATOM 0 H LEU A 3 2.476 -16.468 -5.519 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.158 -17.855 -5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.774 -15.563 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.770 -16.387 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 3 1.894 -17.898 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.480 -17.753 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.674 -16.124 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.049 -16.737 -1.535 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.428 -19.620 -2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.992 -18.577 -2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.137 -19.274 -4.291 1.00 0.00 H new ATOM 44 N PRO A 4 -1.309 -15.831 -7.126 1.00 0.00 N ATOM 45 CA PRO A 4 -1.865 -14.680 -7.892 1.00 0.00 C ATOM 46 C PRO A 4 -2.152 -13.516 -6.933 1.00 0.00 C ATOM 47 O PRO A 4 -2.367 -13.738 -5.756 1.00 0.00 O ATOM 48 CB PRO A 4 -3.110 -15.259 -8.548 1.00 0.00 C ATOM 49 CG PRO A 4 -3.610 -16.259 -7.464 1.00 0.00 C ATOM 50 CD PRO A 4 -2.307 -16.923 -6.947 1.00 0.00 C ATOM 0 HA PRO A 4 -1.195 -14.261 -8.643 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.851 -14.490 -8.767 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.881 -15.758 -9.489 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.144 -15.747 -6.663 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.295 -16.995 -7.884 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.392 -17.231 -5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.046 -17.812 -7.522 1.00 0.00 H new ATOM 58 N CYS A 5 -2.151 -12.314 -7.457 1.00 0.00 N ATOM 59 CA CYS A 5 -2.423 -11.124 -6.597 1.00 0.00 C ATOM 60 C CYS A 5 -3.931 -10.893 -6.611 1.00 0.00 C ATOM 61 O CYS A 5 -4.636 -11.387 -7.470 1.00 0.00 O ATOM 62 CB CYS A 5 -1.724 -9.844 -7.154 1.00 0.00 C ATOM 63 SG CYS A 5 0.080 -9.693 -7.062 1.00 0.00 S ATOM 0 H CYS A 5 -1.974 -12.108 -8.440 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.041 -11.310 -5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.005 -9.750 -8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.149 -8.987 -6.631 1.00 0.00 H new ATOM 68 N LYS A 6 -4.366 -10.140 -5.639 1.00 0.00 N ATOM 69 CA LYS A 6 -5.812 -9.804 -5.494 1.00 0.00 C ATOM 70 C LYS A 6 -5.880 -8.274 -5.586 1.00 0.00 C ATOM 71 O LYS A 6 -5.086 -7.676 -6.291 1.00 0.00 O ATOM 72 CB LYS A 6 -6.319 -10.305 -4.116 1.00 0.00 C ATOM 73 CG LYS A 6 -6.264 -11.842 -4.007 1.00 0.00 C ATOM 74 CD LYS A 6 -6.725 -12.235 -2.580 1.00 0.00 C ATOM 75 CE LYS A 6 -6.815 -13.765 -2.445 1.00 0.00 C ATOM 76 NZ LYS A 6 -7.892 -14.298 -3.330 1.00 0.00 N ATOM 0 H LYS A 6 -3.765 -9.734 -4.922 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.436 -10.272 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.714 -9.863 -3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.343 -9.967 -3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.909 -12.301 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.252 -12.202 -4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.025 -11.840 -1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.696 -11.788 -2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.859 -14.218 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.019 -14.035 -1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.154 -15.256 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.725 -13.677 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.549 -14.333 -4.311 1.00 0.00 H new ATOM 90 N SER A 7 -6.811 -7.670 -4.890 1.00 0.00 N ATOM 91 CA SER A 7 -6.915 -6.184 -4.941 1.00 0.00 C ATOM 92 C SER A 7 -5.672 -5.631 -4.202 1.00 0.00 C ATOM 93 O SER A 7 -5.340 -6.134 -3.144 1.00 0.00 O ATOM 94 CB SER A 7 -8.219 -5.743 -4.227 1.00 0.00 C ATOM 95 OG SER A 7 -8.135 -6.239 -2.895 1.00 0.00 O ATOM 0 H SER A 7 -7.495 -8.138 -4.296 1.00 0.00 H new ATOM 0 HA SER A 7 -6.948 -5.810 -5.964 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.316 -4.657 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.095 -6.144 -4.736 1.00 0.00 H new ATOM 0 HG SER A 7 -7.195 -6.287 -2.622 1.00 0.00 H new ATOM 101 N PRO A 8 -5.009 -4.636 -4.749 1.00 0.00 N ATOM 102 CA PRO A 8 -3.836 -4.010 -4.079 1.00 0.00 C ATOM 103 C PRO A 8 -4.303 -3.322 -2.779 1.00 0.00 C ATOM 104 O PRO A 8 -5.412 -2.825 -2.735 1.00 0.00 O ATOM 105 CB PRO A 8 -3.288 -3.049 -5.137 1.00 0.00 C ATOM 106 CG PRO A 8 -4.569 -2.648 -5.912 1.00 0.00 C ATOM 107 CD PRO A 8 -5.306 -3.990 -6.058 1.00 0.00 C ATOM 0 HA PRO A 8 -3.058 -4.704 -3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.797 -2.186 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.555 -3.531 -5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.163 -1.917 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.335 -2.206 -6.881 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.376 -3.855 -6.215 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.931 -4.574 -6.898 1.00 0.00 H new ATOM 115 N PRO A 9 -3.471 -3.304 -1.762 1.00 0.00 N ATOM 116 CA PRO A 9 -3.783 -2.634 -0.469 1.00 0.00 C ATOM 117 C PRO A 9 -3.734 -1.113 -0.641 1.00 0.00 C ATOM 118 O PRO A 9 -3.538 -0.613 -1.733 1.00 0.00 O ATOM 119 CB PRO A 9 -2.722 -3.181 0.481 1.00 0.00 C ATOM 120 CG PRO A 9 -1.498 -3.319 -0.461 1.00 0.00 C ATOM 121 CD PRO A 9 -2.117 -3.933 -1.732 1.00 0.00 C ATOM 0 HA PRO A 9 -4.784 -2.831 -0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.526 -2.502 1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.015 -4.137 0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.032 -2.355 -0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.729 -3.962 -0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.537 -3.693 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.175 -5.020 -1.672 1.00 0.00 H new ATOM 129 N GLU A 10 -3.913 -0.427 0.459 1.00 0.00 N ATOM 130 CA GLU A 10 -3.884 1.065 0.416 1.00 0.00 C ATOM 131 C GLU A 10 -2.402 1.439 0.512 1.00 0.00 C ATOM 132 O GLU A 10 -1.574 0.597 0.810 1.00 0.00 O ATOM 133 CB GLU A 10 -4.698 1.608 1.612 1.00 0.00 C ATOM 134 CG GLU A 10 -4.839 3.146 1.501 1.00 0.00 C ATOM 135 CD GLU A 10 -5.771 3.679 2.604 1.00 0.00 C ATOM 136 OE1 GLU A 10 -5.398 3.532 3.756 1.00 0.00 O ATOM 137 OE2 GLU A 10 -6.808 4.205 2.231 1.00 0.00 O ATOM 0 H GLU A 10 -4.077 -0.833 1.380 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.324 1.487 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.684 1.144 1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.204 1.346 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.859 3.615 1.586 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.235 3.412 0.521 1.00 0.00 H new ATOM 144 N ILE A 11 -2.097 2.687 0.260 1.00 0.00 N ATOM 145 CA ILE A 11 -0.664 3.122 0.323 1.00 0.00 C ATOM 146 C ILE A 11 -0.490 4.228 1.382 1.00 0.00 C ATOM 147 O ILE A 11 -1.458 4.719 1.934 1.00 0.00 O ATOM 148 CB ILE A 11 -0.265 3.596 -1.130 1.00 0.00 C ATOM 149 CG1 ILE A 11 -0.654 5.062 -1.359 1.00 0.00 C ATOM 150 CG2 ILE A 11 -1.003 2.716 -2.202 1.00 0.00 C ATOM 151 CD1 ILE A 11 -0.222 5.522 -2.767 1.00 0.00 C ATOM 0 H ILE A 11 -2.767 3.417 0.016 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.005 2.310 0.630 1.00 0.00 H new ATOM 0 HB ILE A 11 0.815 3.490 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.732 5.180 -1.246 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.183 5.692 -0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.723 3.049 -3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.718 1.672 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.081 2.816 -2.075 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.506 6.564 -2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.859 5.423 -2.866 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.713 4.904 -3.518 1.00 0.00 H new ATOM 163 N SER A 12 0.746 4.592 1.623 1.00 0.00 N ATOM 164 CA SER A 12 1.048 5.656 2.635 1.00 0.00 C ATOM 165 C SER A 12 0.399 6.977 2.214 1.00 0.00 C ATOM 166 O SER A 12 0.707 7.489 1.156 1.00 0.00 O ATOM 167 CB SER A 12 2.571 5.834 2.738 1.00 0.00 C ATOM 168 OG SER A 12 3.065 4.564 3.144 1.00 0.00 O ATOM 0 H SER A 12 1.564 4.196 1.160 1.00 0.00 H new ATOM 0 HA SER A 12 0.647 5.361 3.604 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.998 6.136 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.830 6.607 3.461 1.00 0.00 H new ATOM 0 HG SER A 12 4.040 4.604 3.229 1.00 0.00 H new ATOM 174 N HIS A 13 -0.467 7.471 3.072 1.00 0.00 N ATOM 175 CA HIS A 13 -1.217 8.758 2.844 1.00 0.00 C ATOM 176 C HIS A 13 -1.501 9.014 1.351 1.00 0.00 C ATOM 177 O HIS A 13 -1.358 10.111 0.842 1.00 0.00 O ATOM 178 CB HIS A 13 -0.370 9.896 3.429 1.00 0.00 C ATOM 179 CG HIS A 13 -0.157 9.656 4.924 1.00 0.00 C ATOM 180 ND1 HIS A 13 -0.994 9.966 5.856 1.00 0.00 N ATOM 181 CD2 HIS A 13 0.909 9.082 5.593 1.00 0.00 C ATOM 182 CE1 HIS A 13 -0.508 9.623 7.006 1.00 0.00 C ATOM 183 NE2 HIS A 13 0.674 9.070 6.890 1.00 0.00 N ATOM 0 H HIS A 13 -0.694 7.017 3.957 1.00 0.00 H new ATOM 0 HA HIS A 13 -2.189 8.698 3.334 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.591 9.948 2.918 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -0.868 10.853 3.271 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.803 8.700 5.122 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.016 9.774 7.947 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.275 8.712 7.633 1.00 0.00 H new ATOM 191 N GLY A 14 -1.898 7.945 0.706 1.00 0.00 N ATOM 192 CA GLY A 14 -2.218 7.991 -0.744 1.00 0.00 C ATOM 193 C GLY A 14 -3.413 7.109 -1.092 1.00 0.00 C ATOM 194 O GLY A 14 -4.039 6.502 -0.244 1.00 0.00 O ATOM 0 H GLY A 14 -2.014 7.028 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.429 9.020 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.349 7.668 -1.318 1.00 0.00 H new ATOM 198 N VAL A 15 -3.666 7.089 -2.369 1.00 0.00 N ATOM 199 CA VAL A 15 -4.782 6.297 -2.954 1.00 0.00 C ATOM 200 C VAL A 15 -4.327 5.770 -4.314 1.00 0.00 C ATOM 201 O VAL A 15 -3.209 5.968 -4.755 1.00 0.00 O ATOM 202 CB VAL A 15 -6.019 7.233 -3.085 1.00 0.00 C ATOM 203 CG1 VAL A 15 -5.709 8.341 -4.161 1.00 0.00 C ATOM 204 CG2 VAL A 15 -7.338 6.460 -3.433 1.00 0.00 C ATOM 0 H VAL A 15 -3.123 7.610 -3.058 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.055 5.447 -2.328 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.197 7.695 -2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.570 9.002 -4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.841 8.920 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.502 7.868 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.164 7.167 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.215 5.940 -4.383 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.553 5.736 -2.648 1.00 0.00 H new ATOM 214 N VAL A 16 -5.260 5.105 -4.927 1.00 0.00 N ATOM 215 CA VAL A 16 -5.050 4.511 -6.260 1.00 0.00 C ATOM 216 C VAL A 16 -6.042 5.252 -7.166 1.00 0.00 C ATOM 217 O VAL A 16 -7.130 5.618 -6.755 1.00 0.00 O ATOM 218 CB VAL A 16 -5.377 3.002 -6.217 1.00 0.00 C ATOM 219 CG1 VAL A 16 -5.066 2.361 -7.614 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.516 2.322 -5.106 1.00 0.00 C ATOM 0 H VAL A 16 -6.190 4.947 -4.540 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.022 4.605 -6.611 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.433 2.856 -5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.296 1.296 -7.585 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.674 2.843 -8.379 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.011 2.498 -7.850 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.743 1.256 -5.071 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.458 2.461 -5.329 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.745 2.773 -4.141 1.00 0.00 H new ATOM 230 N ALA A 17 -5.609 5.428 -8.383 1.00 0.00 N ATOM 231 CA ALA A 17 -6.431 6.132 -9.427 1.00 0.00 C ATOM 232 C ALA A 17 -7.049 5.109 -10.386 1.00 0.00 C ATOM 233 O ALA A 17 -8.108 5.333 -10.940 1.00 0.00 O ATOM 234 CB ALA A 17 -5.512 7.100 -10.195 1.00 0.00 C ATOM 0 H ALA A 17 -4.698 5.108 -8.713 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.242 6.688 -8.956 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.090 7.622 -10.958 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.088 7.826 -9.502 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.707 6.538 -10.670 1.00 0.00 H new ATOM 240 N HIS A 18 -6.347 4.019 -10.544 1.00 0.00 N ATOM 241 CA HIS A 18 -6.801 2.913 -11.437 1.00 0.00 C ATOM 242 C HIS A 18 -7.189 1.730 -10.549 1.00 0.00 C ATOM 243 O HIS A 18 -6.427 0.813 -10.311 1.00 0.00 O ATOM 244 CB HIS A 18 -5.648 2.553 -12.403 1.00 0.00 C ATOM 245 CG HIS A 18 -5.791 3.432 -13.651 1.00 0.00 C ATOM 246 ND1 HIS A 18 -6.711 3.273 -14.545 1.00 0.00 N ATOM 247 CD2 HIS A 18 -5.062 4.519 -14.105 1.00 0.00 C ATOM 248 CE1 HIS A 18 -6.580 4.165 -15.473 1.00 0.00 C ATOM 249 NE2 HIS A 18 -5.567 4.962 -15.240 1.00 0.00 N ATOM 0 H HIS A 18 -5.456 3.845 -10.080 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.664 3.200 -12.038 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.683 2.722 -11.925 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.690 1.498 -12.672 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.205 4.942 -13.603 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.227 4.243 -16.334 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.243 5.746 -15.807 1.00 0.00 H new ATOM 257 N MET A 19 -8.411 1.832 -10.091 1.00 0.00 N ATOM 258 CA MET A 19 -9.031 0.807 -9.199 1.00 0.00 C ATOM 259 C MET A 19 -9.791 -0.153 -10.130 1.00 0.00 C ATOM 260 O MET A 19 -10.909 0.107 -10.531 1.00 0.00 O ATOM 261 CB MET A 19 -10.001 1.519 -8.226 1.00 0.00 C ATOM 262 CG MET A 19 -10.628 0.517 -7.231 1.00 0.00 C ATOM 263 SD MET A 19 -9.632 -0.013 -5.812 1.00 0.00 S ATOM 264 CE MET A 19 -10.342 1.063 -4.536 1.00 0.00 C ATOM 0 H MET A 19 -9.027 2.615 -10.309 1.00 0.00 H new ATOM 0 HA MET A 19 -8.297 0.264 -8.603 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.466 2.294 -7.677 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.789 2.015 -8.792 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.547 0.959 -6.847 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.913 -0.374 -7.790 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.846 0.874 -3.584 1.00 0.00 H new ATOM 0 HE2 MET A 19 -10.199 2.106 -4.819 1.00 0.00 H new ATOM 0 HE3 MET A 19 -11.408 0.856 -4.437 1.00 0.00 H new ATOM 274 N SER A 20 -9.134 -1.241 -10.438 1.00 0.00 N ATOM 275 CA SER A 20 -9.710 -2.288 -11.336 1.00 0.00 C ATOM 276 C SER A 20 -10.287 -3.432 -10.482 1.00 0.00 C ATOM 277 O SER A 20 -10.257 -3.383 -9.268 1.00 0.00 O ATOM 278 CB SER A 20 -8.571 -2.786 -12.257 1.00 0.00 C ATOM 279 OG SER A 20 -9.176 -3.637 -13.223 1.00 0.00 O ATOM 0 H SER A 20 -8.197 -1.453 -10.095 1.00 0.00 H new ATOM 0 HA SER A 20 -10.522 -1.892 -11.945 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.068 -1.948 -12.739 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.816 -3.324 -11.684 1.00 0.00 H new ATOM 0 HG SER A 20 -10.018 -3.239 -13.528 1.00 0.00 H new ATOM 285 N ASP A 21 -10.793 -4.427 -11.161 1.00 0.00 N ATOM 286 CA ASP A 21 -11.401 -5.620 -10.509 1.00 0.00 C ATOM 287 C ASP A 21 -10.543 -6.876 -10.703 1.00 0.00 C ATOM 288 O ASP A 21 -10.557 -7.753 -9.860 1.00 0.00 O ATOM 289 CB ASP A 21 -12.787 -5.808 -11.126 1.00 0.00 C ATOM 290 CG ASP A 21 -13.479 -7.063 -10.561 1.00 0.00 C ATOM 291 OD1 ASP A 21 -13.767 -7.042 -9.376 1.00 0.00 O ATOM 292 OD2 ASP A 21 -13.679 -7.972 -11.351 1.00 0.00 O ATOM 0 H ASP A 21 -10.809 -4.460 -12.180 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.469 -5.463 -9.432 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -13.400 -4.929 -10.926 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.698 -5.894 -12.209 1.00 0.00 H new ATOM 297 N SER A 22 -9.827 -6.922 -11.800 1.00 0.00 N ATOM 298 CA SER A 22 -8.960 -8.105 -12.097 1.00 0.00 C ATOM 299 C SER A 22 -7.443 -7.846 -12.089 1.00 0.00 C ATOM 300 O SER A 22 -6.892 -7.283 -13.017 1.00 0.00 O ATOM 301 CB SER A 22 -9.396 -8.661 -13.472 1.00 0.00 C ATOM 302 OG SER A 22 -8.586 -9.808 -13.707 1.00 0.00 O ATOM 0 H SER A 22 -9.806 -6.187 -12.506 1.00 0.00 H new ATOM 0 HA SER A 22 -9.107 -8.816 -11.284 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.454 -8.924 -13.469 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.255 -7.917 -14.256 1.00 0.00 H new ATOM 0 HG SER A 22 -8.823 -10.204 -14.571 1.00 0.00 H new ATOM 308 N TYR A 23 -6.832 -8.278 -11.015 1.00 0.00 N ATOM 309 CA TYR A 23 -5.355 -8.137 -10.818 1.00 0.00 C ATOM 310 C TYR A 23 -4.865 -9.578 -10.706 1.00 0.00 C ATOM 311 O TYR A 23 -5.364 -10.304 -9.867 1.00 0.00 O ATOM 312 CB TYR A 23 -5.010 -7.414 -9.509 1.00 0.00 C ATOM 313 CG TYR A 23 -5.382 -5.935 -9.594 1.00 0.00 C ATOM 314 CD1 TYR A 23 -4.474 -5.040 -10.127 1.00 0.00 C ATOM 315 CD2 TYR A 23 -6.602 -5.472 -9.143 1.00 0.00 C ATOM 316 CE1 TYR A 23 -4.781 -3.704 -10.214 1.00 0.00 C ATOM 317 CE2 TYR A 23 -6.907 -4.132 -9.230 1.00 0.00 C ATOM 318 CZ TYR A 23 -5.996 -3.242 -9.764 1.00 0.00 C ATOM 319 OH TYR A 23 -6.291 -1.899 -9.851 1.00 0.00 O ATOM 0 H TYR A 23 -7.312 -8.738 -10.241 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.906 -7.560 -11.627 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.541 -7.880 -8.679 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.945 -7.515 -9.302 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.516 -5.394 -10.478 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.318 -6.162 -8.721 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.066 -3.014 -10.637 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.864 -3.775 -8.879 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.825 -1.511 -10.621 1.00 0.00 H new ATOM 329 N GLN A 24 -3.922 -9.961 -11.532 1.00 0.00 N ATOM 330 CA GLN A 24 -3.407 -11.365 -11.464 1.00 0.00 C ATOM 331 C GLN A 24 -1.885 -11.372 -11.256 1.00 0.00 C ATOM 332 O GLN A 24 -1.447 -11.455 -10.128 1.00 0.00 O ATOM 333 CB GLN A 24 -3.794 -12.086 -12.782 1.00 0.00 C ATOM 334 CG GLN A 24 -5.325 -12.052 -12.979 1.00 0.00 C ATOM 335 CD GLN A 24 -5.682 -12.705 -14.322 1.00 0.00 C ATOM 336 OE1 GLN A 24 -5.228 -12.289 -15.371 1.00 0.00 O ATOM 337 NE2 GLN A 24 -6.491 -13.728 -14.335 1.00 0.00 N ATOM 0 H GLN A 24 -3.490 -9.370 -12.243 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.850 -11.888 -10.616 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.301 -11.605 -13.627 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.446 -13.119 -12.756 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.819 -12.579 -12.163 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.683 -11.023 -12.956 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.877 -14.084 -13.461 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.738 -14.172 -15.220 1.00 0.00 H new ATOM 346 N TYR A 25 -1.130 -11.294 -12.326 1.00 0.00 N ATOM 347 CA TYR A 25 0.362 -11.289 -12.220 1.00 0.00 C ATOM 348 C TYR A 25 0.942 -10.592 -13.455 1.00 0.00 C ATOM 349 O TYR A 25 0.595 -10.933 -14.570 1.00 0.00 O ATOM 350 CB TYR A 25 0.871 -12.746 -12.132 1.00 0.00 C ATOM 351 CG TYR A 25 2.391 -12.756 -11.871 1.00 0.00 C ATOM 352 CD1 TYR A 25 3.297 -12.517 -12.891 1.00 0.00 C ATOM 353 CD2 TYR A 25 2.872 -13.000 -10.598 1.00 0.00 C ATOM 354 CE1 TYR A 25 4.653 -12.523 -12.639 1.00 0.00 C ATOM 355 CE2 TYR A 25 4.227 -13.005 -10.348 1.00 0.00 C ATOM 356 CZ TYR A 25 5.127 -12.767 -11.367 1.00 0.00 C ATOM 357 OH TYR A 25 6.485 -12.773 -11.113 1.00 0.00 O ATOM 0 H TYR A 25 -1.489 -11.233 -13.279 1.00 0.00 H new ATOM 0 HA TYR A 25 0.678 -10.753 -11.325 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.352 -13.274 -11.332 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.649 -13.275 -13.059 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.939 -12.324 -13.892 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.179 -13.189 -9.792 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.349 -12.335 -13.444 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.587 -13.196 -9.348 1.00 0.00 H new ATOM 0 HH TYR A 25 6.639 -12.961 -10.164 1.00 0.00 H new ATOM 367 N GLY A 26 1.804 -9.638 -13.217 1.00 0.00 N ATOM 368 CA GLY A 26 2.441 -8.881 -14.337 1.00 0.00 C ATOM 369 C GLY A 26 1.627 -7.611 -14.567 1.00 0.00 C ATOM 370 O GLY A 26 1.389 -7.216 -15.693 1.00 0.00 O ATOM 0 H GLY A 26 2.097 -9.348 -12.284 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.474 -8.633 -14.091 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.466 -9.488 -15.242 1.00 0.00 H new ATOM 374 N GLU A 27 1.230 -7.017 -13.472 1.00 0.00 N ATOM 375 CA GLU A 27 0.421 -5.762 -13.507 1.00 0.00 C ATOM 376 C GLU A 27 1.082 -4.675 -12.666 1.00 0.00 C ATOM 377 O GLU A 27 1.889 -4.965 -11.802 1.00 0.00 O ATOM 378 CB GLU A 27 -0.988 -6.073 -12.956 1.00 0.00 C ATOM 379 CG GLU A 27 -1.765 -6.981 -13.935 1.00 0.00 C ATOM 380 CD GLU A 27 -2.098 -6.186 -15.214 1.00 0.00 C ATOM 381 OE1 GLU A 27 -2.896 -5.269 -15.090 1.00 0.00 O ATOM 382 OE2 GLU A 27 -1.537 -6.537 -16.239 1.00 0.00 O ATOM 0 H GLU A 27 1.438 -7.357 -12.533 1.00 0.00 H new ATOM 0 HA GLU A 27 0.352 -5.400 -14.533 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.905 -6.562 -11.985 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.537 -5.144 -12.799 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.170 -7.860 -14.184 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.682 -7.339 -13.467 1.00 0.00 H new ATOM 389 N GLU A 28 0.703 -3.459 -12.963 1.00 0.00 N ATOM 390 CA GLU A 28 1.238 -2.271 -12.235 1.00 0.00 C ATOM 391 C GLU A 28 0.030 -1.446 -11.769 1.00 0.00 C ATOM 392 O GLU A 28 -1.056 -1.595 -12.297 1.00 0.00 O ATOM 393 CB GLU A 28 2.145 -1.454 -13.189 1.00 0.00 C ATOM 394 CG GLU A 28 1.396 -1.025 -14.470 1.00 0.00 C ATOM 395 CD GLU A 28 2.360 -0.223 -15.368 1.00 0.00 C ATOM 396 OE1 GLU A 28 2.740 0.855 -14.936 1.00 0.00 O ATOM 397 OE2 GLU A 28 2.666 -0.735 -16.432 1.00 0.00 O ATOM 0 H GLU A 28 0.030 -3.236 -13.696 1.00 0.00 H new ATOM 0 HA GLU A 28 1.841 -2.560 -11.374 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.513 -0.569 -12.670 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.016 -2.050 -13.460 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.027 -1.902 -15.002 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.527 -0.419 -14.213 1.00 0.00 H new ATOM 404 N VAL A 29 0.250 -0.603 -10.795 1.00 0.00 N ATOM 405 CA VAL A 29 -0.862 0.251 -10.256 1.00 0.00 C ATOM 406 C VAL A 29 -0.335 1.681 -10.092 1.00 0.00 C ATOM 407 O VAL A 29 0.855 1.908 -10.200 1.00 0.00 O ATOM 408 CB VAL A 29 -1.335 -0.216 -8.842 1.00 0.00 C ATOM 409 CG1 VAL A 29 -2.706 -0.964 -9.045 1.00 0.00 C ATOM 410 CG2 VAL A 29 -0.367 -1.286 -8.228 1.00 0.00 C ATOM 0 H VAL A 29 1.155 -0.465 -10.344 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.697 0.181 -10.954 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.385 0.656 -8.190 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.078 -1.310 -8.081 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.431 -0.282 -9.489 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.560 -1.819 -9.706 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.731 -1.585 -7.245 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.328 -2.158 -8.881 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.632 -0.860 -8.131 1.00 0.00 H new ATOM 420 N THR A 30 -1.242 2.586 -9.814 1.00 0.00 N ATOM 421 CA THR A 30 -0.894 4.019 -9.628 1.00 0.00 C ATOM 422 C THR A 30 -1.033 4.470 -8.165 1.00 0.00 C ATOM 423 O THR A 30 -2.056 4.967 -7.741 1.00 0.00 O ATOM 424 CB THR A 30 -1.817 4.830 -10.547 1.00 0.00 C ATOM 425 OG1 THR A 30 -3.151 4.441 -10.224 1.00 0.00 O ATOM 426 CG2 THR A 30 -1.629 4.440 -12.039 1.00 0.00 C ATOM 0 H THR A 30 -2.235 2.379 -9.707 1.00 0.00 H new ATOM 0 HA THR A 30 0.153 4.180 -9.885 1.00 0.00 H new ATOM 0 HB THR A 30 -1.603 5.890 -10.411 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.717 4.523 -11.019 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.300 5.036 -12.658 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.597 4.628 -12.337 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.858 3.382 -12.170 1.00 0.00 H new ATOM 434 N TYR A 31 0.048 4.261 -7.465 1.00 0.00 N ATOM 435 CA TYR A 31 0.202 4.604 -6.019 1.00 0.00 C ATOM 436 C TYR A 31 0.516 6.107 -5.984 1.00 0.00 C ATOM 437 O TYR A 31 1.659 6.514 -5.982 1.00 0.00 O ATOM 438 CB TYR A 31 1.363 3.721 -5.487 1.00 0.00 C ATOM 439 CG TYR A 31 0.886 2.320 -5.056 1.00 0.00 C ATOM 440 CD1 TYR A 31 -0.237 1.721 -5.613 1.00 0.00 C ATOM 441 CD2 TYR A 31 1.602 1.616 -4.099 1.00 0.00 C ATOM 442 CE1 TYR A 31 -0.628 0.459 -5.229 1.00 0.00 C ATOM 443 CE2 TYR A 31 1.205 0.350 -3.713 1.00 0.00 C ATOM 444 CZ TYR A 31 0.089 -0.239 -4.276 1.00 0.00 C ATOM 445 OH TYR A 31 -0.295 -1.506 -3.892 1.00 0.00 O ATOM 0 H TYR A 31 0.885 3.838 -7.865 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.674 4.418 -5.398 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.124 3.621 -6.261 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.835 4.218 -4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.811 2.253 -6.357 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.478 2.062 -3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.503 0.010 -5.676 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.772 -0.184 -2.965 1.00 0.00 H new ATOM 0 HH TYR A 31 0.326 -1.844 -3.213 1.00 0.00 H new ATOM 455 N LYS A 32 -0.534 6.887 -5.942 1.00 0.00 N ATOM 456 CA LYS A 32 -0.413 8.381 -5.922 1.00 0.00 C ATOM 457 C LYS A 32 -0.650 8.875 -4.485 1.00 0.00 C ATOM 458 O LYS A 32 -1.382 8.247 -3.749 1.00 0.00 O ATOM 459 CB LYS A 32 -1.481 8.900 -6.904 1.00 0.00 C ATOM 460 CG LYS A 32 -1.323 10.390 -7.273 1.00 0.00 C ATOM 461 CD LYS A 32 -2.579 10.794 -8.099 1.00 0.00 C ATOM 462 CE LYS A 32 -2.420 12.193 -8.734 1.00 0.00 C ATOM 463 NZ LYS A 32 -1.991 12.072 -10.158 1.00 0.00 N ATOM 0 H LYS A 32 -1.494 6.544 -5.920 1.00 0.00 H new ATOM 0 HA LYS A 32 0.571 8.740 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.441 8.304 -7.816 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.467 8.747 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.240 11.002 -6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.414 10.549 -7.853 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.752 10.056 -8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.457 10.785 -7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.364 12.735 -8.677 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.686 12.772 -8.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.888 13.021 -10.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.080 11.573 -10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.706 11.537 -10.692 1.00 0.00 H new ATOM 477 N CYS A 33 -0.052 9.986 -4.130 1.00 0.00 N ATOM 478 CA CYS A 33 -0.230 10.535 -2.744 1.00 0.00 C ATOM 479 C CYS A 33 -1.385 11.548 -2.790 1.00 0.00 C ATOM 480 O CYS A 33 -1.895 11.855 -3.852 1.00 0.00 O ATOM 481 CB CYS A 33 1.073 11.231 -2.298 1.00 0.00 C ATOM 482 SG CYS A 33 2.613 10.278 -2.318 1.00 0.00 S ATOM 0 H CYS A 33 0.552 10.538 -4.738 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.456 9.739 -2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.216 12.105 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.923 11.596 -1.282 1.00 0.00 H new ATOM 487 N PHE A 34 -1.762 12.040 -1.637 1.00 0.00 N ATOM 488 CA PHE A 34 -2.882 13.031 -1.553 1.00 0.00 C ATOM 489 C PHE A 34 -2.319 14.460 -1.569 1.00 0.00 C ATOM 490 O PHE A 34 -1.122 14.664 -1.655 1.00 0.00 O ATOM 491 CB PHE A 34 -3.648 12.747 -0.239 1.00 0.00 C ATOM 492 CG PHE A 34 -5.179 12.965 -0.296 1.00 0.00 C ATOM 493 CD1 PHE A 34 -5.859 13.530 -1.370 1.00 0.00 C ATOM 494 CD2 PHE A 34 -5.912 12.556 0.805 1.00 0.00 C ATOM 495 CE1 PHE A 34 -7.233 13.679 -1.328 1.00 0.00 C ATOM 496 CE2 PHE A 34 -7.281 12.706 0.846 1.00 0.00 C ATOM 497 CZ PHE A 34 -7.944 13.265 -0.223 1.00 0.00 C ATOM 0 H PHE A 34 -1.339 11.796 -0.741 1.00 0.00 H new ATOM 0 HA PHE A 34 -3.556 12.938 -2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.457 11.715 0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -3.237 13.384 0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.310 13.854 -2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -5.402 12.111 1.647 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.751 14.122 -2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -7.834 12.385 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 34 -9.018 13.379 -0.196 1.00 0.00 H new ATOM 507 N GLU A 35 -3.216 15.407 -1.474 1.00 0.00 N ATOM 508 CA GLU A 35 -2.817 16.846 -1.481 1.00 0.00 C ATOM 509 C GLU A 35 -2.583 17.259 -0.023 1.00 0.00 C ATOM 510 O GLU A 35 -3.482 17.238 0.796 1.00 0.00 O ATOM 511 CB GLU A 35 -3.957 17.656 -2.123 1.00 0.00 C ATOM 512 CG GLU A 35 -3.515 19.124 -2.314 1.00 0.00 C ATOM 513 CD GLU A 35 -4.640 19.916 -3.009 1.00 0.00 C ATOM 514 OE1 GLU A 35 -4.933 19.571 -4.144 1.00 0.00 O ATOM 515 OE2 GLU A 35 -5.147 20.822 -2.369 1.00 0.00 O ATOM 0 H GLU A 35 -4.219 15.242 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.907 17.025 -2.054 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.228 17.220 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.845 17.613 -1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.283 19.573 -1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.604 19.165 -2.912 1.00 0.00 H new ATOM 522 N GLY A 36 -1.352 17.621 0.228 1.00 0.00 N ATOM 523 CA GLY A 36 -0.898 18.054 1.585 1.00 0.00 C ATOM 524 C GLY A 36 0.308 17.189 1.989 1.00 0.00 C ATOM 525 O GLY A 36 0.910 17.397 3.025 1.00 0.00 O ATOM 0 H GLY A 36 -0.616 17.635 -0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.623 19.109 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.705 17.942 2.309 1.00 0.00 H new ATOM 529 N PHE A 37 0.611 16.240 1.135 1.00 0.00 N ATOM 530 CA PHE A 37 1.745 15.292 1.329 1.00 0.00 C ATOM 531 C PHE A 37 2.720 15.526 0.180 1.00 0.00 C ATOM 532 O PHE A 37 2.311 15.557 -0.966 1.00 0.00 O ATOM 533 CB PHE A 37 1.178 13.851 1.306 1.00 0.00 C ATOM 534 CG PHE A 37 0.607 13.540 2.695 1.00 0.00 C ATOM 535 CD1 PHE A 37 1.461 13.237 3.742 1.00 0.00 C ATOM 536 CD2 PHE A 37 -0.756 13.570 2.924 1.00 0.00 C ATOM 537 CE1 PHE A 37 0.960 12.970 4.997 1.00 0.00 C ATOM 538 CE2 PHE A 37 -1.257 13.302 4.180 1.00 0.00 C ATOM 539 CZ PHE A 37 -0.400 13.002 5.218 1.00 0.00 C ATOM 0 H PHE A 37 0.090 16.081 0.272 1.00 0.00 H new ATOM 0 HA PHE A 37 2.260 15.441 2.278 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.402 13.760 0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.961 13.138 1.048 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.527 13.210 3.573 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.432 13.805 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.633 12.735 5.808 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.323 13.327 4.351 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.794 12.793 6.202 1.00 0.00 H new ATOM 549 N GLY A 38 3.976 15.681 0.513 1.00 0.00 N ATOM 550 CA GLY A 38 4.994 15.915 -0.552 1.00 0.00 C ATOM 551 C GLY A 38 5.403 14.522 -1.000 1.00 0.00 C ATOM 552 O GLY A 38 5.636 13.654 -0.177 1.00 0.00 O ATOM 0 H GLY A 38 4.337 15.656 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.579 16.492 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.847 16.475 -0.169 1.00 0.00 H new ATOM 556 N ILE A 39 5.487 14.344 -2.290 1.00 0.00 N ATOM 557 CA ILE A 39 5.870 13.013 -2.815 1.00 0.00 C ATOM 558 C ILE A 39 7.341 12.957 -3.234 1.00 0.00 C ATOM 559 O ILE A 39 7.902 13.862 -3.824 1.00 0.00 O ATOM 560 CB ILE A 39 4.909 12.741 -3.981 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.054 11.269 -4.402 1.00 0.00 C ATOM 562 CG2 ILE A 39 5.226 13.681 -5.186 1.00 0.00 C ATOM 563 CD1 ILE A 39 4.036 10.914 -5.509 1.00 0.00 C ATOM 0 H ILE A 39 5.308 15.059 -2.995 1.00 0.00 H new ATOM 0 HA ILE A 39 5.784 12.241 -2.050 1.00 0.00 H new ATOM 0 HB ILE A 39 3.885 12.938 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.067 11.086 -4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.900 10.622 -3.539 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.534 13.472 -6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 39 5.118 14.720 -4.875 1.00 0.00 H new ATOM 0 HG23 ILE A 39 6.248 13.508 -5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.156 9.868 -5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.024 11.076 -5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.209 11.547 -6.379 1.00 0.00 H new ATOM 575 N ASP A 40 7.904 11.845 -2.874 1.00 0.00 N ATOM 576 CA ASP A 40 9.320 11.519 -3.156 1.00 0.00 C ATOM 577 C ASP A 40 9.271 10.088 -3.707 1.00 0.00 C ATOM 578 O ASP A 40 8.561 9.250 -3.177 1.00 0.00 O ATOM 579 CB ASP A 40 10.054 11.653 -1.821 1.00 0.00 C ATOM 580 CG ASP A 40 11.519 11.195 -1.926 1.00 0.00 C ATOM 581 OD1 ASP A 40 11.712 9.998 -2.066 1.00 0.00 O ATOM 582 OD2 ASP A 40 12.366 12.071 -1.863 1.00 0.00 O ATOM 0 H ASP A 40 7.410 11.110 -2.368 1.00 0.00 H new ATOM 0 HA ASP A 40 9.838 12.155 -3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.021 12.691 -1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.541 11.060 -1.063 1.00 0.00 H new ATOM 587 N GLY A 41 10.020 9.853 -4.752 1.00 0.00 N ATOM 588 CA GLY A 41 10.044 8.498 -5.372 1.00 0.00 C ATOM 589 C GLY A 41 9.093 8.551 -6.580 1.00 0.00 C ATOM 590 O GLY A 41 8.478 9.570 -6.835 1.00 0.00 O ATOM 0 H GLY A 41 10.618 10.545 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.054 8.233 -5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.722 7.740 -4.658 1.00 0.00 H new ATOM 594 N PRO A 42 8.993 7.461 -7.299 1.00 0.00 N ATOM 595 CA PRO A 42 7.845 7.185 -8.208 1.00 0.00 C ATOM 596 C PRO A 42 6.481 7.185 -7.484 1.00 0.00 C ATOM 597 O PRO A 42 6.412 7.375 -6.284 1.00 0.00 O ATOM 598 CB PRO A 42 8.193 5.841 -8.832 1.00 0.00 C ATOM 599 CG PRO A 42 9.734 5.774 -8.721 1.00 0.00 C ATOM 600 CD PRO A 42 10.006 6.373 -7.343 1.00 0.00 C ATOM 0 HA PRO A 42 7.715 7.966 -8.957 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.717 5.017 -8.300 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.863 5.784 -9.869 1.00 0.00 H new ATOM 0 HG2 PRO A 42 10.100 4.750 -8.795 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.221 6.344 -9.512 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.865 5.646 -6.543 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.023 6.753 -7.253 1.00 0.00 H new ATOM 608 N ALA A 43 5.444 6.970 -8.258 1.00 0.00 N ATOM 609 CA ALA A 43 4.043 6.939 -7.720 1.00 0.00 C ATOM 610 C ALA A 43 3.290 5.682 -8.218 1.00 0.00 C ATOM 611 O ALA A 43 2.104 5.726 -8.480 1.00 0.00 O ATOM 612 CB ALA A 43 3.346 8.236 -8.194 1.00 0.00 C ATOM 0 H ALA A 43 5.510 6.811 -9.263 1.00 0.00 H new ATOM 0 HA ALA A 43 4.047 6.887 -6.631 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.321 8.254 -7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.886 9.101 -7.809 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.339 8.268 -9.284 1.00 0.00 H new ATOM 618 N ILE A 44 4.005 4.592 -8.330 1.00 0.00 N ATOM 619 CA ILE A 44 3.412 3.301 -8.811 1.00 0.00 C ATOM 620 C ILE A 44 3.955 2.106 -8.037 1.00 0.00 C ATOM 621 O ILE A 44 4.952 2.194 -7.346 1.00 0.00 O ATOM 622 CB ILE A 44 3.723 3.090 -10.341 1.00 0.00 C ATOM 623 CG1 ILE A 44 5.218 2.739 -10.668 1.00 0.00 C ATOM 624 CG2 ILE A 44 3.276 4.323 -11.171 1.00 0.00 C ATOM 625 CD1 ILE A 44 6.212 3.728 -10.065 1.00 0.00 C ATOM 0 H ILE A 44 4.998 4.539 -8.104 1.00 0.00 H new ATOM 0 HA ILE A 44 2.336 3.366 -8.649 1.00 0.00 H new ATOM 0 HB ILE A 44 3.142 2.213 -10.625 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.440 1.739 -10.296 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.351 2.714 -11.750 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.501 4.154 -12.224 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.203 4.474 -11.049 1.00 0.00 H new ATOM 0 HG23 ILE A 44 3.809 5.208 -10.824 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.227 3.429 -10.327 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.015 4.726 -10.456 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.105 3.736 -8.980 1.00 0.00 H new ATOM 637 N ALA A 45 3.243 1.024 -8.198 1.00 0.00 N ATOM 638 CA ALA A 45 3.604 -0.266 -7.532 1.00 0.00 C ATOM 639 C ALA A 45 3.462 -1.394 -8.557 1.00 0.00 C ATOM 640 O ALA A 45 2.863 -1.183 -9.593 1.00 0.00 O ATOM 641 CB ALA A 45 2.658 -0.478 -6.362 1.00 0.00 C ATOM 0 H ALA A 45 2.405 0.977 -8.777 1.00 0.00 H new ATOM 0 HA ALA A 45 4.629 -0.251 -7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.903 -1.414 -5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.759 0.348 -5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.632 -0.520 -6.727 1.00 0.00 H new ATOM 647 N LYS A 46 4.004 -2.545 -8.247 1.00 0.00 N ATOM 648 CA LYS A 46 3.914 -3.715 -9.190 1.00 0.00 C ATOM 649 C LYS A 46 3.396 -4.967 -8.461 1.00 0.00 C ATOM 650 O LYS A 46 3.481 -5.023 -7.256 1.00 0.00 O ATOM 651 CB LYS A 46 5.329 -3.962 -9.766 1.00 0.00 C ATOM 652 CG LYS A 46 5.323 -3.734 -11.302 1.00 0.00 C ATOM 653 CD LYS A 46 6.743 -3.911 -11.902 1.00 0.00 C ATOM 654 CE LYS A 46 7.679 -2.769 -11.449 1.00 0.00 C ATOM 655 NZ LYS A 46 9.006 -2.910 -12.114 1.00 0.00 N ATOM 0 H LYS A 46 4.508 -2.731 -7.380 1.00 0.00 H new ATOM 0 HA LYS A 46 3.210 -3.498 -9.994 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.046 -3.291 -9.293 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.650 -4.979 -9.542 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.636 -4.437 -11.774 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.955 -2.732 -11.522 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.156 -4.870 -11.591 1.00 0.00 H new ATOM 0 HD3 LYS A 46 6.683 -3.927 -12.990 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.238 -1.804 -11.698 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.800 -2.794 -10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.632 -2.139 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.429 -3.824 -11.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.884 -2.865 -13.146 1.00 0.00 H new ATOM 669 N CYS A 47 2.879 -5.936 -9.177 1.00 0.00 N ATOM 670 CA CYS A 47 2.365 -7.179 -8.498 1.00 0.00 C ATOM 671 C CYS A 47 3.452 -8.254 -8.436 1.00 0.00 C ATOM 672 O CYS A 47 3.987 -8.658 -9.450 1.00 0.00 O ATOM 673 CB CYS A 47 1.156 -7.778 -9.261 1.00 0.00 C ATOM 674 SG CYS A 47 0.768 -9.526 -8.956 1.00 0.00 S ATOM 0 H CYS A 47 2.789 -5.926 -10.193 1.00 0.00 H new ATOM 0 HA CYS A 47 2.063 -6.885 -7.493 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.274 -7.188 -9.014 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.334 -7.653 -10.329 1.00 0.00 H new ATOM 679 N LEU A 48 3.723 -8.670 -7.223 1.00 0.00 N ATOM 680 CA LEU A 48 4.747 -9.717 -6.948 1.00 0.00 C ATOM 681 C LEU A 48 4.037 -10.888 -6.268 1.00 0.00 C ATOM 682 O LEU A 48 4.197 -11.153 -5.091 1.00 0.00 O ATOM 683 CB LEU A 48 5.865 -9.180 -6.004 1.00 0.00 C ATOM 684 CG LEU A 48 6.783 -8.117 -6.674 1.00 0.00 C ATOM 685 CD1 LEU A 48 7.931 -7.809 -5.638 1.00 0.00 C ATOM 686 CD2 LEU A 48 7.440 -8.655 -7.996 1.00 0.00 C ATOM 0 H LEU A 48 3.259 -8.313 -6.388 1.00 0.00 H new ATOM 0 HA LEU A 48 5.216 -10.021 -7.884 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.403 -8.744 -5.118 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.477 -10.016 -5.666 1.00 0.00 H new ATOM 0 HG LEU A 48 6.194 -7.238 -6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.609 -7.065 -6.057 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.495 -7.424 -4.716 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.483 -8.724 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.072 -7.880 -8.430 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.045 -9.533 -7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.659 -8.926 -8.706 1.00 0.00 H new ATOM 698 N GLY A 49 3.241 -11.543 -7.069 1.00 0.00 N ATOM 699 CA GLY A 49 2.460 -12.724 -6.613 1.00 0.00 C ATOM 700 C GLY A 49 1.331 -12.445 -5.621 1.00 0.00 C ATOM 701 O GLY A 49 0.175 -12.409 -5.983 1.00 0.00 O ATOM 0 H GLY A 49 3.097 -11.299 -8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 49 2.033 -13.211 -7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.149 -13.435 -6.157 1.00 0.00 H new ATOM 705 N GLU A 50 1.729 -12.252 -4.392 1.00 0.00 N ATOM 706 CA GLU A 50 0.771 -11.972 -3.277 1.00 0.00 C ATOM 707 C GLU A 50 0.985 -10.578 -2.701 1.00 0.00 C ATOM 708 O GLU A 50 0.044 -9.967 -2.231 1.00 0.00 O ATOM 709 CB GLU A 50 0.978 -13.037 -2.191 1.00 0.00 C ATOM 710 CG GLU A 50 -0.039 -12.849 -1.038 1.00 0.00 C ATOM 711 CD GLU A 50 0.104 -14.005 -0.030 1.00 0.00 C ATOM 712 OE1 GLU A 50 1.168 -14.087 0.562 1.00 0.00 O ATOM 713 OE2 GLU A 50 -0.860 -14.743 0.090 1.00 0.00 O ATOM 0 H GLU A 50 2.707 -12.277 -4.104 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.250 -12.010 -3.657 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.865 -14.031 -2.624 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.994 -12.973 -1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 50 0.133 -11.895 -0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.054 -12.823 -1.435 1.00 0.00 H new ATOM 720 N LYS A 51 2.205 -10.112 -2.751 1.00 0.00 N ATOM 721 CA LYS A 51 2.499 -8.753 -2.203 1.00 0.00 C ATOM 722 C LYS A 51 2.677 -7.796 -3.376 1.00 0.00 C ATOM 723 O LYS A 51 2.707 -8.205 -4.521 1.00 0.00 O ATOM 724 CB LYS A 51 3.809 -8.762 -1.390 1.00 0.00 C ATOM 725 CG LYS A 51 3.801 -9.861 -0.305 1.00 0.00 C ATOM 726 CD LYS A 51 5.088 -9.743 0.553 1.00 0.00 C ATOM 727 CE LYS A 51 4.953 -8.581 1.561 1.00 0.00 C ATOM 728 NZ LYS A 51 6.242 -8.375 2.282 1.00 0.00 N ATOM 0 H LYS A 51 3.005 -10.608 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 51 1.679 -8.447 -1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.653 -8.920 -2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.953 -7.789 -0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.918 -9.758 0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.748 -10.846 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.265 -10.677 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.950 -9.576 -0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.670 -7.667 1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.159 -8.799 2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.140 -7.591 2.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.496 -9.243 2.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.990 -8.147 1.597 1.00 0.00 H new ATOM 742 N TRP A 52 2.791 -6.535 -3.053 1.00 0.00 N ATOM 743 CA TRP A 52 2.981 -5.513 -4.121 1.00 0.00 C ATOM 744 C TRP A 52 4.402 -4.968 -3.944 1.00 0.00 C ATOM 745 O TRP A 52 4.982 -5.078 -2.881 1.00 0.00 O ATOM 746 CB TRP A 52 1.883 -4.422 -3.951 1.00 0.00 C ATOM 747 CG TRP A 52 0.565 -5.086 -4.406 1.00 0.00 C ATOM 748 CD1 TRP A 52 -0.277 -5.827 -3.628 1.00 0.00 C ATOM 749 CD2 TRP A 52 0.080 -5.063 -5.667 1.00 0.00 C ATOM 750 NE1 TRP A 52 -1.213 -6.200 -4.479 1.00 0.00 N ATOM 751 CE2 TRP A 52 -1.091 -5.787 -5.729 1.00 0.00 C ATOM 752 CE3 TRP A 52 0.563 -4.451 -6.805 1.00 0.00 C ATOM 753 CZ2 TRP A 52 -1.772 -5.913 -6.923 1.00 0.00 C ATOM 754 CZ3 TRP A 52 -0.112 -4.575 -7.998 1.00 0.00 C ATOM 755 CH2 TRP A 52 -1.282 -5.305 -8.058 1.00 0.00 C ATOM 0 H TRP A 52 2.761 -6.171 -2.101 1.00 0.00 H new ATOM 0 HA TRP A 52 2.879 -5.911 -5.131 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.817 -4.090 -2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 52 2.108 -3.542 -4.554 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.197 -6.052 -2.575 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.997 -6.782 -4.185 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.474 -3.873 -6.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.686 -6.486 -6.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 0.274 -4.101 -8.888 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -1.813 -5.399 -8.994 1.00 0.00 H new ATOM 766 N SER A 53 4.915 -4.389 -4.997 1.00 0.00 N ATOM 767 CA SER A 53 6.299 -3.814 -5.003 1.00 0.00 C ATOM 768 C SER A 53 6.265 -2.282 -4.998 1.00 0.00 C ATOM 769 O SER A 53 5.218 -1.747 -5.295 1.00 0.00 O ATOM 770 CB SER A 53 7.002 -4.350 -6.227 1.00 0.00 C ATOM 771 OG SER A 53 8.377 -4.063 -6.010 1.00 0.00 O ATOM 0 H SER A 53 4.418 -4.286 -5.882 1.00 0.00 H new ATOM 0 HA SER A 53 6.838 -4.107 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.835 -5.421 -6.342 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.636 -3.871 -7.135 1.00 0.00 H new ATOM 0 HG SER A 53 8.903 -4.387 -6.771 1.00 0.00 H new ATOM 777 N HIS A 54 7.416 -1.683 -4.704 1.00 0.00 N ATOM 778 CA HIS A 54 7.653 -0.172 -4.607 1.00 0.00 C ATOM 779 C HIS A 54 6.364 0.413 -4.056 1.00 0.00 C ATOM 780 O HIS A 54 5.406 0.588 -4.776 1.00 0.00 O ATOM 781 CB HIS A 54 7.946 0.702 -5.970 1.00 0.00 C ATOM 782 CG HIS A 54 7.933 2.246 -5.534 1.00 0.00 C ATOM 783 ND1 HIS A 54 8.815 3.190 -5.724 1.00 0.00 N ATOM 784 CD2 HIS A 54 6.977 2.973 -4.817 1.00 0.00 C ATOM 785 CE1 HIS A 54 8.411 4.315 -5.169 1.00 0.00 C ATOM 786 NE2 HIS A 54 7.268 4.204 -4.596 1.00 0.00 N ATOM 0 H HIS A 54 8.263 -2.219 -4.513 1.00 0.00 H new ATOM 0 HA HIS A 54 8.568 -0.095 -4.020 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.907 0.430 -6.406 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.186 0.506 -6.727 1.00 0.00 H new ATOM 0 HD1 HIS A 54 9.693 3.073 -6.230 1.00 0.00 H new ATOM 0 HD2 HIS A 54 6.055 2.528 -4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 54 8.981 5.232 -5.194 1.00 0.00 H new ATOM 794 N PRO A 55 6.385 0.710 -2.781 1.00 0.00 N ATOM 795 CA PRO A 55 5.585 1.789 -2.153 1.00 0.00 C ATOM 796 C PRO A 55 6.261 3.183 -2.075 1.00 0.00 C ATOM 797 O PRO A 55 7.422 3.275 -1.735 1.00 0.00 O ATOM 798 CB PRO A 55 5.303 1.214 -0.806 1.00 0.00 C ATOM 799 CG PRO A 55 6.728 0.617 -0.468 1.00 0.00 C ATOM 800 CD PRO A 55 7.158 -0.082 -1.781 1.00 0.00 C ATOM 0 HA PRO A 55 4.703 2.030 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.985 1.969 -0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.525 0.451 -0.832 1.00 0.00 H new ATOM 0 HG2 PRO A 55 7.432 1.399 -0.182 1.00 0.00 H new ATOM 0 HG3 PRO A 55 6.680 -0.087 0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 55 8.233 -0.023 -1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.891 -1.139 -1.794 1.00 0.00 H new ATOM 808 N PRO A 56 5.538 4.256 -2.362 1.00 0.00 N ATOM 809 CA PRO A 56 6.089 5.635 -2.395 1.00 0.00 C ATOM 810 C PRO A 56 6.420 6.199 -1.033 1.00 0.00 C ATOM 811 O PRO A 56 6.124 5.608 -0.013 1.00 0.00 O ATOM 812 CB PRO A 56 5.036 6.514 -3.077 1.00 0.00 C ATOM 813 CG PRO A 56 3.718 5.772 -2.783 1.00 0.00 C ATOM 814 CD PRO A 56 4.095 4.250 -2.678 1.00 0.00 C ATOM 0 HA PRO A 56 7.036 5.614 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.029 7.525 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.218 6.604 -4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.268 6.128 -1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 56 2.990 5.940 -3.576 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.519 3.750 -1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.894 3.724 -3.611 1.00 0.00 H new ATOM 822 N SER A 57 7.030 7.355 -1.106 1.00 0.00 N ATOM 823 CA SER A 57 7.426 8.090 0.109 1.00 0.00 C ATOM 824 C SER A 57 6.614 9.373 0.028 1.00 0.00 C ATOM 825 O SER A 57 6.979 10.293 -0.676 1.00 0.00 O ATOM 826 CB SER A 57 8.938 8.356 0.047 1.00 0.00 C ATOM 827 OG SER A 57 9.539 7.067 0.014 1.00 0.00 O ATOM 0 H SER A 57 7.270 7.821 -1.981 1.00 0.00 H new ATOM 0 HA SER A 57 7.241 7.562 1.044 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.200 8.936 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.274 8.926 0.913 1.00 0.00 H new ATOM 0 HG SER A 57 10.514 7.161 -0.028 1.00 0.00 H new ATOM 833 N CYS A 58 5.518 9.386 0.741 1.00 0.00 N ATOM 834 CA CYS A 58 4.626 10.584 0.753 1.00 0.00 C ATOM 835 C CYS A 58 4.921 11.316 2.073 1.00 0.00 C ATOM 836 O CYS A 58 4.206 11.198 3.050 1.00 0.00 O ATOM 837 CB CYS A 58 3.149 10.135 0.698 1.00 0.00 C ATOM 838 SG CYS A 58 2.591 9.097 -0.677 1.00 0.00 S ATOM 0 H CYS A 58 5.200 8.610 1.321 1.00 0.00 H new ATOM 0 HA CYS A 58 4.802 11.233 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.935 9.598 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.533 11.034 0.701 1.00 0.00 H new ATOM 843 N ILE A 59 5.998 12.061 2.033 1.00 0.00 N ATOM 844 CA ILE A 59 6.459 12.848 3.217 1.00 0.00 C ATOM 845 C ILE A 59 6.109 14.347 3.066 1.00 0.00 C ATOM 846 O ILE A 59 5.447 14.828 3.971 1.00 0.00 O ATOM 847 CB ILE A 59 8.007 12.599 3.352 1.00 0.00 C ATOM 848 CG1 ILE A 59 8.774 12.972 2.034 1.00 0.00 C ATOM 849 CG2 ILE A 59 8.583 13.401 4.557 1.00 0.00 C ATOM 850 CD1 ILE A 59 10.266 12.592 2.138 1.00 0.00 C ATOM 851 OXT ILE A 59 6.502 14.940 2.076 1.00 0.00 O ATOM 0 H ILE A 59 6.591 12.158 1.208 1.00 0.00 H new ATOM 0 HA ILE A 59 5.951 12.526 4.126 1.00 0.00 H new ATOM 0 HB ILE A 59 8.154 11.534 3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 59 8.322 12.456 1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.679 14.041 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 59 9.655 13.218 4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 59 8.407 14.466 4.403 1.00 0.00 H new ATOM 0 HG23 ILE A 59 8.091 13.081 5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 59 10.775 12.861 1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 59 10.721 13.128 2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 59 10.357 11.519 2.304 1.00 0.00 H new TER 863 ILE A 59 CONECT 63 674 CONECT 482 838 CONECT 674 63 CONECT 838 482 END