USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 152 hydrogens (0 hets) HEADER VIRAL PROTEIN 20-MAR-00 1EMZ TITLE SOLUTION STRUCTURE OF FRAGMENT (350-370) OF THE TITLE 2 TRANSMEMBRANE DOMAIN OF HEPATITIS C ENVELOPE GLYCOPROTEIN TITLE 3 E1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: ENVELOPE GLYCOPROTEIN E1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: TRANSMEMBRANE DOMAIN (RESIDUES 350-370); COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. SOURCE 4 THE SEQUENCE OF THIS PEPTIDE IS NATURALLY FOUND IN SOURCE 5 HEPATITIS C VIRUS. KEYWDS PEPTIDE, TRANSMEMBRANE DOMAIN, ENVELOPE PROTEIN E1, KEYWDS 2 HEPATITIS C VIRUS, VIRAL PROTEIN EXPDTA SOLUTION NMR AUTHOR A.OP DE BEECK,R.MONTSERRET,S.DUVET,L.COCQUEREL,R.CACAN, AUTHOR 2 B.BARBEROT,M.LE MAIRE,F.PENIN,J.DUBUISSON REVDAT 3 24-FEB-09 1EMZ 1 VERSN REVDAT 2 29-NOV-00 1EMZ 1 JRNL REVDAT 1 05-APR-00 1EMZ 0 JRNL AUTH A.OP DE BEECK,R.MONTSERRET,S.DUVET,L.COCQUEREL, JRNL AUTH 2 R.CACAN,B.BARBEROT,M.LE MAIRE,F.PENIN,J.DUBUISSON JRNL TITL THE TRANSMEMBRANE DOMAINS OF HEPATITIS C VIRUS JRNL TITL 2 ENVELOPE GLYCOPROTEINS E1 AND E2 PLAY A MAJOR ROLE JRNL TITL 3 IN HETERODIMERIZATION. JRNL REF J.BIOL.CHEM. V. 275 31428 2000 JRNL REFN ISSN 0021-9258 JRNL PMID 10807921 JRNL DOI 10.1074/JBC.M003003200 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER A.T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 337 NOE REMARK 3 DERIVED DISTANCE CONSTRAINTS REMARK 4 REMARK 4 1EMZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAR-00. REMARK 100 THE RCSB ID CODE IS RCSB010735. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 5.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 4 MM E1(350-370), 50% H2O, REMARK 210 50% D2 TRIFLUOROETHANOL (V/V) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, TOCSY, 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1, X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMIC, REMARK 210 ENERGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE REMARK 210 WITH EXPERIMENTAL NOESY REMARK 210 SPECTRUM,STRUCTURES WITH THE REMARK 210 LEAST RESTRAINT VIOLATIONS, REMARK 210 STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: SODIUM 2,2 DIMETHYL-2-SILAPENTANE-5-SULFONATE (DSS) IN REMARK 210 THE INTERNAL NMR REFERENCE 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. DBREF 1EMZ A 1 21 UNP Q9Q3N3 Q9Q3N3_9HEPC 350 370 SEQRES 1 A 21 GLY ALA HIS TRP GLY VAL LEU ALA GLY ILE ALA TYR PHE SEQRES 2 A 21 SER MET VAL GLY ASN TRP ALA LYS HELIX 1 1 HIS A 3 LYS A 21 1 19 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.14 K(o=-0.14,f=-0.65) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.218 4.925 2.874 1.00 0.00 N ATOM 2 CA GLY A 1 16.060 5.494 3.625 1.00 0.00 C ATOM 3 C GLY A 1 14.874 4.525 3.569 1.00 0.00 C ATOM 4 O GLY A 1 14.948 3.443 4.119 1.00 0.00 O ATOM 0 H1 GLY A 1 18.019 5.588 2.916 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.496 4.018 3.300 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.947 4.772 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.342 5.677 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.776 6.456 3.198 1.00 0.00 H new ATOM 10 N ALA A 2 13.800 4.904 2.913 1.00 0.00 N ATOM 11 CA ALA A 2 12.599 4.012 2.809 1.00 0.00 C ATOM 12 C ALA A 2 12.784 2.994 1.675 1.00 0.00 C ATOM 13 O ALA A 2 13.057 3.367 0.547 1.00 0.00 O ATOM 14 CB ALA A 2 11.406 4.931 2.525 1.00 0.00 C ATOM 0 H ALA A 2 13.704 5.803 2.441 1.00 0.00 H new ATOM 0 HA ALA A 2 12.446 3.442 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.499 4.333 2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.294 5.645 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.576 5.470 1.593 1.00 0.00 H new ATOM 20 N HIS A 3 12.634 1.722 1.969 1.00 0.00 N ATOM 21 CA HIS A 3 12.793 0.650 0.931 1.00 0.00 C ATOM 22 C HIS A 3 11.481 0.475 0.148 1.00 0.00 C ATOM 23 O HIS A 3 10.809 -0.533 0.250 1.00 0.00 O ATOM 24 CB HIS A 3 13.179 -0.622 1.704 1.00 0.00 C ATOM 25 CG HIS A 3 13.758 -1.672 0.788 1.00 0.00 C ATOM 26 ND1 HIS A 3 14.293 -2.853 1.278 1.00 0.00 N ATOM 27 CD2 HIS A 3 13.897 -1.744 -0.580 1.00 0.00 C ATOM 28 CE1 HIS A 3 14.723 -3.575 0.230 1.00 0.00 C ATOM 29 NE2 HIS A 3 14.507 -2.946 -0.928 1.00 0.00 N ATOM 0 H HIS A 3 12.404 1.376 2.901 1.00 0.00 H new ATOM 0 HA HIS A 3 13.556 0.894 0.192 1.00 0.00 H new ATOM 0 HB2 HIS A 3 13.905 -0.372 2.478 1.00 0.00 H new ATOM 0 HB3 HIS A 3 12.300 -1.023 2.209 1.00 0.00 H new ATOM 0 HD2 HIS A 3 13.581 -0.983 -1.278 1.00 0.00 H new ATOM 0 HE1 HIS A 3 15.187 -4.547 0.314 1.00 0.00 H new ATOM 0 HE2 HIS A 3 14.739 -3.275 -1.865 1.00 0.00 H new ATOM 37 N TRP A 4 11.119 1.458 -0.640 1.00 0.00 N ATOM 38 CA TRP A 4 9.870 1.414 -1.455 1.00 0.00 C ATOM 39 C TRP A 4 9.863 0.263 -2.448 1.00 0.00 C ATOM 40 O TRP A 4 8.808 -0.222 -2.799 1.00 0.00 O ATOM 41 CB TRP A 4 9.884 2.705 -2.247 1.00 0.00 C ATOM 42 CG TRP A 4 9.604 3.845 -1.343 1.00 0.00 C ATOM 43 CD1 TRP A 4 10.331 4.967 -1.369 1.00 0.00 C ATOM 44 CD2 TRP A 4 8.586 3.997 -0.315 1.00 0.00 C ATOM 45 NE1 TRP A 4 9.828 5.834 -0.415 1.00 0.00 N ATOM 46 CE2 TRP A 4 8.752 5.280 0.261 1.00 0.00 C ATOM 47 CE3 TRP A 4 7.557 3.162 0.160 1.00 0.00 C ATOM 48 CZ2 TRP A 4 7.911 5.721 1.287 1.00 0.00 C ATOM 49 CZ3 TRP A 4 6.716 3.606 1.188 1.00 0.00 C ATOM 50 CH2 TRP A 4 6.892 4.879 1.749 1.00 0.00 C ATOM 0 H TRP A 4 11.658 2.316 -0.753 1.00 0.00 H new ATOM 0 HA TRP A 4 9.003 1.286 -0.806 1.00 0.00 H new ATOM 0 HB2 TRP A 4 10.853 2.838 -2.728 1.00 0.00 H new ATOM 0 HB3 TRP A 4 9.138 2.665 -3.040 1.00 0.00 H new ATOM 0 HD1 TRP A 4 11.168 5.163 -2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.202 6.765 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.416 2.180 -0.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.046 6.702 1.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.927 2.964 1.551 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.238 5.212 2.542 1.00 0.00 H new ATOM 61 N GLY A 5 11.014 -0.162 -2.894 1.00 0.00 N ATOM 62 CA GLY A 5 11.059 -1.282 -3.864 1.00 0.00 C ATOM 63 C GLY A 5 10.311 -2.498 -3.284 1.00 0.00 C ATOM 64 O GLY A 5 9.631 -3.204 -4.004 1.00 0.00 O ATOM 0 H GLY A 5 11.921 0.220 -2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.604 -0.978 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.094 -1.548 -4.080 1.00 0.00 H new ATOM 68 N VAL A 6 10.427 -2.723 -1.992 1.00 0.00 N ATOM 69 CA VAL A 6 9.737 -3.865 -1.303 1.00 0.00 C ATOM 70 C VAL A 6 8.522 -3.393 -0.477 1.00 0.00 C ATOM 71 O VAL A 6 7.702 -4.188 -0.057 1.00 0.00 O ATOM 72 CB VAL A 6 10.809 -4.506 -0.412 1.00 0.00 C ATOM 73 CG1 VAL A 6 10.230 -5.666 0.406 1.00 0.00 C ATOM 74 CG2 VAL A 6 11.960 -5.047 -1.266 1.00 0.00 C ATOM 0 H VAL A 6 10.989 -2.143 -1.369 1.00 0.00 H new ATOM 0 HA VAL A 6 9.331 -4.575 -2.023 1.00 0.00 H new ATOM 0 HB VAL A 6 11.172 -3.732 0.264 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.014 -6.100 1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.425 -5.297 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.839 -6.427 -0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 6 12.712 -5.498 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 6 11.578 -5.798 -1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.410 -4.230 -1.830 1.00 0.00 H new ATOM 84 N LEU A 7 8.407 -2.113 -0.253 1.00 0.00 N ATOM 85 CA LEU A 7 7.282 -1.510 0.530 1.00 0.00 C ATOM 86 C LEU A 7 6.269 -0.802 -0.388 1.00 0.00 C ATOM 87 O LEU A 7 5.267 -0.312 0.094 1.00 0.00 O ATOM 88 CB LEU A 7 7.915 -0.513 1.513 1.00 0.00 C ATOM 89 CG LEU A 7 8.959 -1.176 2.426 1.00 0.00 C ATOM 90 CD1 LEU A 7 9.640 -0.109 3.286 1.00 0.00 C ATOM 91 CD2 LEU A 7 8.312 -2.209 3.354 1.00 0.00 C ATOM 0 H LEU A 7 9.078 -1.426 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 7 6.727 -2.286 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 7 8.386 0.296 0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.133 -0.064 2.125 1.00 0.00 H new ATOM 0 HG LEU A 7 9.687 -1.680 1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.380 -0.581 3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.133 0.618 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.893 0.396 3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.077 -2.660 3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.566 -1.719 3.980 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.832 -2.984 2.757 1.00 0.00 H new ATOM 103 N ALA A 8 6.496 -0.741 -1.685 1.00 0.00 N ATOM 104 CA ALA A 8 5.536 -0.072 -2.625 1.00 0.00 C ATOM 105 C ALA A 8 4.181 -0.791 -2.552 1.00 0.00 C ATOM 106 O ALA A 8 3.146 -0.177 -2.738 1.00 0.00 O ATOM 107 CB ALA A 8 6.129 -0.189 -4.035 1.00 0.00 C ATOM 0 H ALA A 8 7.322 -1.134 -2.137 1.00 0.00 H new ATOM 0 HA ALA A 8 5.384 0.976 -2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.460 0.287 -4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.101 0.304 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.249 -1.241 -4.293 1.00 0.00 H new ATOM 113 N GLY A 9 4.198 -2.078 -2.268 1.00 0.00 N ATOM 114 CA GLY A 9 2.940 -2.879 -2.154 1.00 0.00 C ATOM 115 C GLY A 9 2.177 -2.402 -0.911 1.00 0.00 C ATOM 116 O GLY A 9 0.963 -2.341 -0.931 1.00 0.00 O ATOM 0 H GLY A 9 5.052 -2.613 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.328 -2.754 -3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.172 -3.941 -2.073 1.00 0.00 H new ATOM 120 N ILE A 10 2.885 -2.059 0.147 1.00 0.00 N ATOM 121 CA ILE A 10 2.254 -1.566 1.415 1.00 0.00 C ATOM 122 C ILE A 10 1.457 -0.297 1.085 1.00 0.00 C ATOM 123 O ILE A 10 0.299 -0.202 1.438 1.00 0.00 O ATOM 124 CB ILE A 10 3.414 -1.277 2.385 1.00 0.00 C ATOM 125 CG1 ILE A 10 3.982 -2.607 2.894 1.00 0.00 C ATOM 126 CG2 ILE A 10 2.966 -0.403 3.563 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.198 -2.358 3.788 1.00 0.00 C ATOM 0 H ILE A 10 3.903 -2.103 0.181 1.00 0.00 H new ATOM 0 HA ILE A 10 1.569 -2.284 1.866 1.00 0.00 H new ATOM 0 HB ILE A 10 4.184 -0.723 1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.217 -3.147 3.451 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.265 -3.236 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.813 -0.222 4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.589 0.548 3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.177 -0.913 4.115 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.591 -3.311 4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.968 -1.837 3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.903 -1.748 4.642 1.00 0.00 H new ATOM 139 N ALA A 11 2.068 0.652 0.408 1.00 0.00 N ATOM 140 CA ALA A 11 1.360 1.918 0.033 1.00 0.00 C ATOM 141 C ALA A 11 0.168 1.584 -0.879 1.00 0.00 C ATOM 142 O ALA A 11 -0.888 2.173 -0.747 1.00 0.00 O ATOM 143 CB ALA A 11 2.386 2.782 -0.706 1.00 0.00 C ATOM 0 H ALA A 11 3.038 0.600 0.097 1.00 0.00 H new ATOM 0 HA ALA A 11 0.972 2.444 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.922 3.722 -1.004 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.231 2.987 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.736 2.253 -1.592 1.00 0.00 H new ATOM 149 N TYR A 12 0.340 0.642 -1.782 1.00 0.00 N ATOM 150 CA TYR A 12 -0.761 0.233 -2.714 1.00 0.00 C ATOM 151 C TYR A 12 -1.915 -0.362 -1.899 1.00 0.00 C ATOM 152 O TYR A 12 -3.052 0.056 -2.031 1.00 0.00 O ATOM 153 CB TYR A 12 -0.172 -0.839 -3.638 1.00 0.00 C ATOM 154 CG TYR A 12 -0.718 -0.658 -5.033 1.00 0.00 C ATOM 155 CD1 TYR A 12 -1.901 -1.308 -5.401 1.00 0.00 C ATOM 156 CD2 TYR A 12 -0.047 0.155 -5.955 1.00 0.00 C ATOM 157 CE1 TYR A 12 -2.416 -1.145 -6.691 1.00 0.00 C ATOM 158 CE2 TYR A 12 -0.562 0.317 -7.245 1.00 0.00 C ATOM 159 CZ TYR A 12 -1.746 -0.333 -7.613 1.00 0.00 C ATOM 160 OH TYR A 12 -2.253 -0.172 -8.886 1.00 0.00 O ATOM 0 H TYR A 12 1.213 0.132 -1.913 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.141 1.079 -3.286 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.916 -0.766 -3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.421 -1.832 -3.265 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.416 -1.936 -4.689 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.866 0.656 -5.670 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.330 -1.645 -6.975 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.046 0.944 -7.957 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.667 0.424 -9.398 1.00 0.00 H new ATOM 170 N PHE A 13 -1.599 -1.327 -1.065 1.00 0.00 N ATOM 171 CA PHE A 13 -2.631 -1.989 -0.208 1.00 0.00 C ATOM 172 C PHE A 13 -3.286 -0.962 0.726 1.00 0.00 C ATOM 173 O PHE A 13 -4.478 -1.047 0.951 1.00 0.00 O ATOM 174 CB PHE A 13 -1.928 -3.090 0.596 1.00 0.00 C ATOM 175 CG PHE A 13 -2.918 -4.200 0.867 1.00 0.00 C ATOM 176 CD1 PHE A 13 -3.825 -4.087 1.928 1.00 0.00 C ATOM 177 CD2 PHE A 13 -2.933 -5.340 0.055 1.00 0.00 C ATOM 178 CE1 PHE A 13 -4.744 -5.112 2.178 1.00 0.00 C ATOM 179 CE2 PHE A 13 -3.853 -6.366 0.304 1.00 0.00 C ATOM 180 CZ PHE A 13 -4.758 -6.251 1.366 1.00 0.00 C ATOM 0 H PHE A 13 -0.653 -1.688 -0.942 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.422 -2.421 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.072 -3.474 0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.546 -2.687 1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.815 -3.207 2.554 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.235 -5.428 -0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.442 -5.024 2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.864 -7.245 -0.323 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.467 -7.042 1.558 1.00 0.00 H new ATOM 190 N SER A 14 -2.538 -0.011 1.250 1.00 0.00 N ATOM 191 CA SER A 14 -3.123 1.029 2.162 1.00 0.00 C ATOM 192 C SER A 14 -4.249 1.767 1.426 1.00 0.00 C ATOM 193 O SER A 14 -5.297 2.011 1.995 1.00 0.00 O ATOM 194 CB SER A 14 -2.001 2.009 2.515 1.00 0.00 C ATOM 195 OG SER A 14 -2.247 2.548 3.808 1.00 0.00 O ATOM 0 H SER A 14 -1.537 0.088 1.081 1.00 0.00 H new ATOM 0 HA SER A 14 -3.533 0.577 3.065 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.037 1.500 2.496 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.954 2.809 1.776 1.00 0.00 H new ATOM 0 HG SER A 14 -1.532 3.176 4.042 1.00 0.00 H new ATOM 201 N MET A 15 -4.038 2.104 0.171 1.00 0.00 N ATOM 202 CA MET A 15 -5.088 2.812 -0.624 1.00 0.00 C ATOM 203 C MET A 15 -6.246 1.837 -0.859 1.00 0.00 C ATOM 204 O MET A 15 -7.387 2.244 -0.779 1.00 0.00 O ATOM 205 CB MET A 15 -4.440 3.254 -1.943 1.00 0.00 C ATOM 206 CG MET A 15 -4.713 4.739 -2.199 1.00 0.00 C ATOM 207 SD MET A 15 -3.369 5.430 -3.195 1.00 0.00 S ATOM 208 CE MET A 15 -4.192 6.969 -3.671 1.00 0.00 C ATOM 0 H MET A 15 -3.174 1.915 -0.337 1.00 0.00 H new ATOM 0 HA MET A 15 -5.481 3.689 -0.110 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.365 3.076 -1.905 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.833 2.658 -2.767 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.665 4.862 -2.716 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.793 5.274 -1.253 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.526 7.558 -4.301 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.104 6.739 -4.222 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.443 7.539 -2.777 1.00 0.00 H new ATOM 218 N VAL A 16 -5.973 0.575 -1.127 1.00 0.00 N ATOM 219 CA VAL A 16 -7.077 -0.420 -1.346 1.00 0.00 C ATOM 220 C VAL A 16 -7.885 -0.565 -0.048 1.00 0.00 C ATOM 221 O VAL A 16 -9.074 -0.812 -0.072 1.00 0.00 O ATOM 222 CB VAL A 16 -6.461 -1.753 -1.800 1.00 0.00 C ATOM 223 CG1 VAL A 16 -7.570 -2.756 -2.137 1.00 0.00 C ATOM 224 CG2 VAL A 16 -5.593 -1.557 -3.050 1.00 0.00 C ATOM 0 H VAL A 16 -5.030 0.193 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.760 -0.084 -2.126 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.844 -2.129 -0.984 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.124 -3.697 -2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.185 -2.928 -1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.190 -2.357 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.168 -2.514 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.205 -1.160 -3.860 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.788 -0.857 -2.828 1.00 0.00 H new ATOM 234 N GLY A 17 -7.223 -0.389 1.063 1.00 0.00 N ATOM 235 CA GLY A 17 -7.860 -0.473 2.410 1.00 0.00 C ATOM 236 C GLY A 17 -8.814 0.723 2.519 1.00 0.00 C ATOM 237 O GLY A 17 -9.932 0.571 2.969 1.00 0.00 O ATOM 0 H GLY A 17 -6.225 -0.182 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.401 -1.412 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.107 -0.441 3.197 1.00 0.00 H new ATOM 241 N ASN A 18 -8.383 1.894 2.095 1.00 0.00 N ATOM 242 CA ASN A 18 -9.258 3.110 2.149 1.00 0.00 C ATOM 243 C ASN A 18 -10.364 2.950 1.091 1.00 0.00 C ATOM 244 O ASN A 18 -11.512 3.269 1.336 1.00 0.00 O ATOM 245 CB ASN A 18 -8.351 4.304 1.826 1.00 0.00 C ATOM 246 CG ASN A 18 -7.734 4.863 3.112 1.00 0.00 C ATOM 247 OD1 ASN A 18 -7.028 4.169 3.816 1.00 0.00 O ATOM 248 ND2 ASN A 18 -7.967 6.099 3.456 1.00 0.00 N ATOM 0 H ASN A 18 -7.452 2.057 1.711 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.732 3.252 3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.562 3.996 1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.926 5.081 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.558 6.476 4.311 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.559 6.688 2.870 1.00 0.00 H new ATOM 255 N TRP A 19 -10.002 2.453 -0.071 1.00 0.00 N ATOM 256 CA TRP A 19 -10.930 2.220 -1.210 1.00 0.00 C ATOM 257 C TRP A 19 -12.021 1.205 -0.838 1.00 0.00 C ATOM 258 O TRP A 19 -13.184 1.468 -1.080 1.00 0.00 O ATOM 259 CB TRP A 19 -10.028 1.661 -2.325 1.00 0.00 C ATOM 260 CG TRP A 19 -10.835 1.282 -3.523 1.00 0.00 C ATOM 261 CD1 TRP A 19 -12.019 1.841 -3.818 1.00 0.00 C ATOM 262 CD2 TRP A 19 -10.568 0.304 -4.566 1.00 0.00 C ATOM 263 NE1 TRP A 19 -12.513 1.282 -4.980 1.00 0.00 N ATOM 264 CE2 TRP A 19 -11.650 0.325 -5.483 1.00 0.00 C ATOM 265 CE3 TRP A 19 -9.507 -0.583 -4.803 1.00 0.00 C ATOM 266 CZ2 TRP A 19 -11.669 -0.516 -6.600 1.00 0.00 C ATOM 267 CZ3 TRP A 19 -9.524 -1.426 -5.921 1.00 0.00 C ATOM 268 CH2 TRP A 19 -10.600 -1.394 -6.818 1.00 0.00 C ATOM 0 H TRP A 19 -9.039 2.187 -0.278 1.00 0.00 H new ATOM 0 HA TRP A 19 -11.453 3.129 -1.507 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -9.283 2.407 -2.604 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.485 0.790 -1.957 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.509 2.608 -3.237 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -13.400 1.541 -5.412 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.672 -0.616 -4.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.501 -0.489 -7.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.702 -2.105 -6.093 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.605 -2.047 -7.678 1.00 0.00 H new ATOM 279 N ALA A 20 -11.649 0.077 -0.272 1.00 0.00 N ATOM 280 CA ALA A 20 -12.635 -0.980 0.120 1.00 0.00 C ATOM 281 C ALA A 20 -13.809 -0.372 0.898 1.00 0.00 C ATOM 282 O ALA A 20 -14.929 -0.439 0.427 1.00 0.00 O ATOM 283 CB ALA A 20 -11.853 -1.986 0.968 1.00 0.00 C ATOM 0 H ALA A 20 -10.679 -0.158 -0.062 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.075 -1.465 -0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.519 -2.788 1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.039 -2.405 0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.444 -1.483 1.844 1.00 0.00 H new ATOM 289 N LYS A 21 -13.539 0.212 2.049 1.00 0.00 N ATOM 290 CA LYS A 21 -14.568 0.865 2.928 1.00 0.00 C ATOM 291 C LYS A 21 -15.633 -0.090 3.510 1.00 0.00 C ATOM 292 O LYS A 21 -16.105 0.204 4.598 1.00 0.00 O ATOM 293 CB LYS A 21 -15.166 1.997 2.075 1.00 0.00 C ATOM 294 CG LYS A 21 -16.173 2.834 2.874 1.00 0.00 C ATOM 295 CD LYS A 21 -15.470 3.544 4.036 1.00 0.00 C ATOM 296 CE LYS A 21 -16.502 4.272 4.904 1.00 0.00 C ATOM 297 NZ LYS A 21 -16.647 5.640 4.326 1.00 0.00 N ATOM 298 OXT LYS A 21 -15.976 -1.090 2.900 1.00 0.00 O ATOM 0 H LYS A 21 -12.595 0.263 2.431 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.099 1.243 3.837 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.365 2.640 1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.658 1.573 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -16.644 3.569 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.967 2.193 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.922 2.819 4.638 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.740 4.255 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.456 3.745 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.171 4.322 5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.341 6.180 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.728 6.127 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.973 5.568 3.341 1.00 0.00 H new TER 312 LYS A 21 END