> TITLE NMR STRUCTURE OF A V3 (MN ISOLATE) PEPTIDE BOUND TO 447-52D, TITLE 2 A HUMAN HIV-1 NEUTRALIZING ANTIBODY COMPND MOL_ID: 1; COMPND 2 MOLECULE: EXTERIOR MEMBRANE GLYCOPROTEIN(GP120); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: V3 LOOP (RESIDUES 309-324); COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; SOURCE 3 ORGANISM_COMMON: MN ISOLATE; SOURCE 4 GENE: ENV; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11D KEYWDS PEPTIDE-ANTIBODY COMPLEX, B-HAIRPIN EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE AUTHOR M.SHARON,N.KESSLER,R.LEVY,S.ZOLLA-PAZNER,M.GORLACH, AUTHOR 2 J.ANGLISTER REVDAT 1 25-FEB-03 1NIZ 0 JRNL AUTH M.SHARON,N.KESSLER,R.LEVY,S.ZOLLA-PAZNER,M.GORLACH, JRNL AUTH 2 J.ANGLISTER JRNL TITL ALTERNATIVE CONFORMATIONS OF HIV-1 V3 LOOPS MIMIC JRNL TITL 2 BETA HAIRPINS IN CHEMOKINES, SUGGESTING A JRNL TITL 3 MECHANISM FOR CORECEPTOR SELECTIVITY. JRNL REF STRUCTURE V. 11 225 2003 JRNL REFN ASTM STRUE6 UK ISSN 0969-2126 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1NIZ COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JAN-2003. REMARK 100 THE RCSB ID CODE IS RCSB017907. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308; 308; 308 REMARK 210 PH : 5; 5; 5 REMARK 210 IONIC STRENGTH : 10MM; 10MM; 10MM REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : U-15N; 10MM SODIUM ACETATE REMARK 210 BUFFER PH=5; U-15N,13C; 10MM REMARK 210 SODIUM ACETATE BUFFER PH=5; U- REMARK 210 15N,13C; 10MM SODIUM ACETATE REMARK 210 BUFFER PH=5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY, HNHA, REMARK 210 3D_13C-SEPARATED_NOESY, TROSY- REMARK 210 HNCACB & HBHA(CO)NH, CT- REMARK 210 CBCA(CO)NH, HCCH-TOCSY & HCCH- REMARK 210 COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX, DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR REMARK 210 SPECTROSCOPY, IN WHICH THE PEPTIDE WAS LABELED WHILE THE REMARK 210 ANTIBODY REMAINED UNLABELED. 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 ARG A 4 REMARK 465 LYS A 19 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NJ0 RELATED DB: PDB DBREF 1NIZ A 4 19 SWS P05877 ENV_HV1MN 309 324 SEQRES 1 A 16 ARG LYS ARG ILE HIS ILE GLY PRO GLY ARG ALA PHE TYR SEQRES 2 A 16 THR THR LYS SHEET 1 A 2 ARG A 6 ILE A 9 0 SHEET 2 A 2 ALA A 14 THR A 17 -1 O THR A 17 N ARG A 6 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 ATOM 1 N LYS A 5 6.901 -3.254 -4.724 1.00 0.83 N ATOM 2 CA LYS A 5 6.188 -2.514 -3.698 1.00 0.63 C ATOM 3 C LYS A 5 4.762 -2.222 -4.146 1.00 0.48 C ATOM 4 O LYS A 5 4.448 -2.291 -5.335 1.00 0.58 O ATOM 5 CB LYS A 5 6.934 -1.209 -3.400 1.00 0.91 C ATOM 6 CG LYS A 5 6.049 -0.083 -2.900 1.00 0.91 C ATOM 7 CD LYS A 5 6.858 1.165 -2.588 1.00 1.55 C ATOM 8 CE LYS A 5 7.679 0.994 -1.320 1.00 2.11 C ATOM 9 NZ LYS A 5 8.935 1.793 -1.360 1.00 2.95 N ATOM 10 H LYS A 5 7.275 -2.763 -5.484 1.00 1.04 H ATOM 11 HA LYS A 5 6.161 -3.119 -2.804 1.00 0.83 H ATOM 12 1HB LYS A 5 7.686 -1.402 -2.652 1.00 1.62 H ATOM 13 2HB LYS A 5 7.416 -0.877 -4.306 1.00 1.55 H ATOM 14 1HG LYS A 5 5.325 0.151 -3.665 1.00 1.48 H ATOM 15 2HG LYS A 5 5.540 -0.407 -2.005 1.00 1.43 H ATOM 16 1HD LYS A 5 7.526 1.364 -3.413 1.00 2.07 H ATOM 17 2HD LYS A 5 6.183 1.996 -2.460 1.00 2.06 H ATOM 18 1HE LYS A 5 7.086 1.314 -0.477 1.00 2.35 H ATOM 19 2HE LYS A 5 7.930 -0.051 -1.207 1.00 2.45 H ATOM 20 1HZ LYS A 5 9.236 2.034 -0.394 1.00 3.29 H ATOM 21 2HZ LYS A 5 8.783 2.672 -1.893 1.00 3.31 H ATOM 22 3HZ LYS A 5 9.691 1.248 -1.822 1.00 3.39 H ATOM 23 N ARG A 6 3.904 -1.886 -3.192 1.00 0.50 N ATOM 24 CA ARG A 6 2.518 -1.573 -3.500 1.00 0.70 C ATOM 25 C ARG A 6 1.921 -0.646 -2.446 1.00 0.55 C ATOM 26 O ARG A 6 1.783 -1.021 -1.282 1.00 0.58 O ATOM 27 CB ARG A 6 1.691 -2.856 -3.602 1.00 1.05 C ATOM 28 CG ARG A 6 1.556 -3.380 -5.023 1.00 1.62 C ATOM 29 CD ARG A 6 0.400 -4.359 -5.147 1.00 2.08 C ATOM 30 NE ARG A 6 0.846 -5.747 -5.059 1.00 2.88 N ATOM 31 CZ ARG A 6 0.041 -6.769 -4.778 1.00 3.63 C ATOM 32 NH1 ARG A 6 -1.252 -6.563 -4.558 1.00 3.87 N ATOM 33 NH2 ARG A 6 0.529 -8.000 -4.719 1.00 4.59 N ATOM 34 H ARG A 6 4.212 -1.840 -2.263 1.00 0.57 H ATOM 35 HA ARG A 6 2.507 -1.070 -4.454 1.00 0.92 H ATOM 36 1HB ARG A 6 2.164 -3.625 -3.002 1.00 1.51 H ATOM 37 2HB ARG A 6 0.697 -2.663 -3.216 1.00 1.55 H ATOM 38 1HG ARG A 6 1.381 -2.545 -5.688 1.00 2.21 H ATOM 39 2HG ARG A 6 2.473 -3.882 -5.300 1.00 2.08 H ATOM 40 1HD ARG A 6 -0.304 -4.167 -4.351 1.00 2.32 H ATOM 41 2HD ARG A 6 -0.085 -4.205 -6.100 1.00 2.41 H ATOM 42 HE ARG A 6 1.796 -5.927 -5.218 1.00 3.27 H ATOM 43 1HH1 ARG A 6 -1.627 -5.637 -4.602 1.00 3.49 H ATOM 44 2HH1 ARG A 6 -1.851 -7.335 -4.347 1.00 4.71 H ATOM 45 1HH2 ARG A 6 1.502 -8.161 -4.884 1.00 4.82 H ATOM 46 2HH2 ARG A 6 -0.076 -8.768 -4.507 1.00 5.27 H ATOM 47 N ILE A 7 1.569 0.565 -2.864 1.00 0.56 N ATOM 48 CA ILE A 7 0.987 1.548 -1.957 1.00 0.51 C ATOM 49 C ILE A 7 -0.442 1.889 -2.365 1.00 0.61 C ATOM 50 O ILE A 7 -0.696 2.275 -3.506 1.00 0.83 O ATOM 51 CB ILE A 7 1.818 2.846 -1.916 1.00 0.69 C ATOM 52 CG1 ILE A 7 3.316 2.527 -1.935 1.00 0.75 C ATOM 53 CG2 ILE A 7 1.459 3.664 -0.684 1.00 0.81 C ATOM 54 CD1 ILE A 7 3.969 2.790 -3.275 1.00 1.11 C ATOM 55 H ILE A 7 1.705 0.805 -3.804 1.00 0.70 H ATOM 56 HA ILE A 7 0.975 1.120 -0.964 1.00 0.44 H ATOM 57 HB ILE A 7 1.571 3.431 -2.788 1.00 0.87 H ATOM 58 1HG1 ILE A 7 3.820 3.139 -1.196 1.00 0.92 H ATOM 59 2HG1 ILE A 7 3.458 1.480 -1.695 1.00 0.70 H ATOM 60 1HG2 ILE A 7 0.689 4.377 -0.938 1.00 1.14 H ATOM 61 2HG2 ILE A 7 2.335 4.190 -0.334 1.00 1.58 H ATOM 62 3HG2 ILE A 7 1.099 3.006 0.093 1.00 1.22 H ATOM 63 1HD1 ILE A 7 3.292 3.350 -3.902 1.00 1.66 H ATOM 64 2HD1 ILE A 7 4.206 1.849 -3.750 1.00 1.44 H ATOM 65 3HD1 ILE A 7 4.876 3.358 -3.128 1.00 1.62 H ATOM 66 N HIS A 8 -1.373 1.743 -1.427 1.00 0.55 N ATOM 67 CA HIS A 8 -2.776 2.037 -1.693 1.00 0.71 C ATOM 68 C HIS A 8 -3.425 2.722 -0.494 1.00 0.53 C ATOM 69 O HIS A 8 -3.353 2.227 0.630 1.00 0.51 O ATOM 70 CB HIS A 8 -3.532 0.751 -2.031 1.00 0.98 C ATOM 71 CG HIS A 8 -3.034 0.076 -3.272 1.00 1.25 C ATOM 72 ND1 HIS A 8 -3.795 -0.055 -4.415 1.00 2.02 N ATOM 73 CD2 HIS A 8 -1.843 -0.508 -3.546 1.00 1.94 C ATOM 74 CE1 HIS A 8 -3.094 -0.691 -5.338 1.00 2.56 C ATOM 75 NE2 HIS A 8 -1.907 -0.975 -4.836 1.00 2.53 N ATOM 76 H HIS A 8 -1.109 1.432 -0.537 1.00 0.47 H ATOM 77 HA HIS A 8 -2.821 2.703 -2.541 1.00 0.86 H ATOM 78 1HB HIS A 8 -3.428 0.052 -1.210 1.00 1.52 H ATOM 79 2HB HIS A 8 -4.580 0.985 -2.176 1.00 1.39 H ATOM 80 HD1 HIS A 8 -4.713 0.269 -4.532 1.00 2.52 H ATOM 81 HD2 HIS A 8 -1.000 -0.590 -2.875 1.00 2.47 H ATOM 82 HE1 HIS A 8 -3.435 -0.934 -6.333 1.00 3.28 H ATOM 83 HE2 HIS A 8 -1.159 -1.360 -5.339 1.00 3.18 H ATOM 84 N ILE A 9 -4.058 3.864 -0.743 1.00 0.62 N ATOM 85 CA ILE A 9 -4.718 4.617 0.316 1.00 0.55 C ATOM 86 C ILE A 9 -6.088 5.115 -0.134 1.00 0.66 C ATOM 87 O ILE A 9 -6.191 6.077 -0.895 1.00 0.96 O ATOM 88 CB ILE A 9 -3.869 5.823 0.762 1.00 0.74 C ATOM 89 CG1 ILE A 9 -2.427 5.388 1.030 1.00 0.97 C ATOM 90 CG2 ILE A 9 -4.473 6.468 2.000 1.00 0.84 C ATOM 91 CD1 ILE A 9 -1.603 5.222 -0.229 1.00 1.29 C ATOM 92 H ILE A 9 -4.080 4.208 -1.660 1.00 0.83 H ATOM 93 HA ILE A 9 -4.845 3.960 1.163 1.00 0.44 H ATOM 94 HB ILE A 9 -3.875 6.553 -0.033 1.00 0.91 H ATOM 95 1HG1 ILE A 9 -1.942 6.131 1.647 1.00 1.65 H ATOM 96 2HG1 ILE A 9 -2.435 4.439 1.550 1.00 1.52 H ATOM 97 1HG2 ILE A 9 -4.373 5.797 2.840 1.00 1.32 H ATOM 98 2HG2 ILE A 9 -5.519 6.673 1.825 1.00 1.44 H ATOM 99 3HG2 ILE A 9 -3.955 7.391 2.214 1.00 1.21 H ATOM 100 1HD1 ILE A 9 -1.191 4.224 -0.260 1.00 1.84 H ATOM 101 2HD1 ILE A 9 -0.800 5.944 -0.230 1.00 1.83 H ATOM 102 3HD1 ILE A 9 -2.231 5.379 -1.093 1.00 1.82 H ATOM 103 N GLY A 10 -7.137 4.454 0.343 1.00 0.58 N ATOM 104 CA GLY A 10 -8.488 4.843 -0.018 1.00 0.75 C ATOM 105 C GLY A 10 -9.220 5.518 1.127 1.00 0.57 C ATOM 106 O GLY A 10 -8.609 6.245 1.911 1.00 0.61 O ATOM 107 H GLY A 10 -6.993 3.695 0.947 1.00 0.54 H ATOM 108 1HA GLY A 10 -8.443 5.526 -0.855 1.00 1.03 H ATOM 109 2HA GLY A 10 -9.038 3.959 -0.312 1.00 0.87 H ATOM 110 N PRO A 11 -10.539 5.292 1.256 1.00 0.56 N ATOM 111 CA PRO A 11 -11.336 5.891 2.329 1.00 0.52 C ATOM 112 C PRO A 11 -11.024 5.270 3.685 1.00 0.46 C ATOM 113 O PRO A 11 -11.873 4.617 4.292 1.00 0.68 O ATOM 114 CB PRO A 11 -12.776 5.592 1.912 1.00 0.68 C ATOM 115 CG PRO A 11 -12.686 4.371 1.063 1.00 0.68 C ATOM 116 CD PRO A 11 -11.350 4.435 0.372 1.00 0.77 C ATOM 117 HA PRO A 11 -11.187 6.958 2.382 1.00 0.71 H ATOM 118 1HB PRO A 11 -13.380 5.417 2.793 1.00 0.93 H ATOM 119 2HB PRO A 11 -13.171 6.428 1.355 1.00 0.93 H ATOM 120 1HG PRO A 11 -12.747 3.488 1.681 1.00 0.90 H ATOM 121 2HG PRO A 11 -13.483 4.373 0.334 1.00 0.87 H ATOM 122 1HD PRO A 11 -10.920 3.447 0.293 1.00 0.86 H ATOM 123 2HD PRO A 11 -11.454 4.880 -0.607 1.00 1.06 H ATOM 124 N GLY A 12 -9.795 5.468 4.147 1.00 0.54 N ATOM 125 CA GLY A 12 -9.383 4.911 5.420 1.00 0.79 C ATOM 126 C GLY A 12 -8.849 3.500 5.273 1.00 0.79 C ATOM 127 O GLY A 12 -8.886 2.711 6.217 1.00 1.17 O ATOM 128 H GLY A 12 -9.159 5.989 3.614 1.00 0.62 H ATOM 129 1HA GLY A 12 -8.611 5.537 5.844 1.00 0.96 H ATOM 130 2HA GLY A 12 -10.231 4.896 6.089 1.00 0.94 H ATOM 131 N ARG A 13 -8.355 3.183 4.079 1.00 0.52 N ATOM 132 CA ARG A 13 -7.813 1.859 3.798 1.00 0.69 C ATOM 133 C ARG A 13 -6.288 1.899 3.745 1.00 0.52 C ATOM 134 O ARG A 13 -5.694 1.925 2.667 1.00 0.57 O ATOM 135 CB ARG A 13 -8.371 1.310 2.475 1.00 0.94 C ATOM 136 CG ARG A 13 -9.539 2.108 1.910 1.00 0.79 C ATOM 137 CD ARG A 13 -10.722 2.116 2.863 1.00 1.13 C ATOM 138 NE ARG A 13 -11.659 1.031 2.581 1.00 1.78 N ATOM 139 CZ ARG A 13 -12.696 0.727 3.358 1.00 2.35 C ATOM 140 NH1 ARG A 13 -12.933 1.422 4.463 1.00 2.84 N ATOM 141 NH2 ARG A 13 -13.499 -0.276 3.029 1.00 2.96 N ATOM 142 H ARG A 13 -8.356 3.857 3.367 1.00 0.41 H ATOM 143 HA ARG A 13 -8.113 1.204 4.602 1.00 0.99 H ATOM 144 1HB ARG A 13 -7.580 1.308 1.737 1.00 1.15 H ATOM 145 2HB ARG A 13 -8.704 0.293 2.636 1.00 1.35 H ATOM 146 1HG ARG A 13 -9.221 3.127 1.743 1.00 1.05 H ATOM 147 2HG ARG A 13 -9.847 1.663 0.973 1.00 1.19 H ATOM 148 1HD ARG A 13 -10.355 2.008 3.875 1.00 1.40 H ATOM 149 2HD ARG A 13 -11.238 3.061 2.764 1.00 1.33 H ATOM 150 HE ARG A 13 -11.508 0.502 1.771 1.00 2.22 H ATOM 151 1HH1 ARG A 13 -12.332 2.180 4.717 1.00 2.71 H ATOM 152 2HH1 ARG A 13 -13.714 1.189 5.043 1.00 3.58 H ATOM 153 1HH2 ARG A 13 -13.325 -0.803 2.197 1.00 3.13 H ATOM 154 2HH2 ARG A 13 -14.277 -0.506 3.612 1.00 3.48 H ATOM 155 N ALA A 14 -5.660 1.907 4.916 1.00 0.73 N ATOM 156 CA ALA A 14 -4.205 1.945 5.001 1.00 0.82 C ATOM 157 C ALA A 14 -3.586 0.699 4.376 1.00 0.77 C ATOM 158 O ALA A 14 -3.245 -0.254 5.076 1.00 1.13 O ATOM 159 CB ALA A 14 -3.764 2.086 6.450 1.00 1.29 C ATOM 160 H ALA A 14 -6.187 1.887 5.742 1.00 0.98 H ATOM 161 HA ALA A 14 -3.862 2.815 4.459 1.00 0.79 H ATOM 162 1HB ALA A 14 -3.740 3.132 6.719 1.00 1.74 H ATOM 163 2HB ALA A 14 -2.778 1.661 6.569 1.00 1.56 H ATOM 164 3HB ALA A 14 -4.461 1.565 7.090 1.00 1.86 H ATOM 165 N PHE A 15 -3.446 0.714 3.055 1.00 0.55 N ATOM 166 CA PHE A 15 -2.869 -0.416 2.335 1.00 0.66 C ATOM 167 C PHE A 15 -1.458 -0.091 1.854 1.00 0.55 C ATOM 168 O PHE A 15 -1.105 -0.357 0.705 1.00 0.72 O ATOM 169 CB PHE A 15 -3.755 -0.794 1.146 1.00 0.92 C ATOM 170 CG PHE A 15 -4.959 -1.606 1.529 1.00 0.85 C ATOM 171 CD1 PHE A 15 -6.237 -1.146 1.253 1.00 1.51 C ATOM 172 CD2 PHE A 15 -4.813 -2.828 2.165 1.00 1.48 C ATOM 173 CE1 PHE A 15 -7.347 -1.891 1.605 1.00 1.83 C ATOM 174 CE2 PHE A 15 -5.919 -3.577 2.520 1.00 1.90 C ATOM 175 CZ PHE A 15 -7.188 -3.108 2.239 1.00 1.78 C ATOM 176 H PHE A 15 -3.738 1.502 2.552 1.00 0.60 H ATOM 177 HA PHE A 15 -2.821 -1.252 3.016 1.00 0.81 H ATOM 178 1HB PHE A 15 -4.103 0.108 0.664 1.00 1.26 H ATOM 179 2HB PHE A 15 -3.174 -1.371 0.442 1.00 1.36 H ATOM 180 HD1 PHE A 15 -6.363 -0.195 0.757 1.00 2.20 H ATOM 181 HD2 PHE A 15 -3.822 -3.195 2.385 1.00 2.11 H ATOM 182 HE1 PHE A 15 -8.338 -1.521 1.385 1.00 2.55 H ATOM 183 HE2 PHE A 15 -5.792 -4.528 3.015 1.00 2.68 H ATOM 184 HZ PHE A 15 -8.054 -3.691 2.515 1.00 2.25 H ATOM 185 N TYR A 16 -0.655 0.484 2.743 1.00 0.45 N ATOM 186 CA TYR A 16 0.718 0.844 2.414 1.00 0.49 C ATOM 187 C TYR A 16 1.668 -0.310 2.723 1.00 0.46 C ATOM 188 O TYR A 16 1.870 -0.667 3.884 1.00 0.66 O ATOM 189 CB TYR A 16 1.137 2.096 3.191 1.00 0.74 C ATOM 190 CG TYR A 16 2.587 2.483 2.995 1.00 0.75 C ATOM 191 CD1 TYR A 16 2.937 3.544 2.170 1.00 1.38 C ATOM 192 CD2 TYR A 16 3.604 1.788 3.638 1.00 1.45 C ATOM 193 CE1 TYR A 16 4.260 3.901 1.990 1.00 1.48 C ATOM 194 CE2 TYR A 16 4.929 2.139 3.463 1.00 1.54 C ATOM 195 CZ TYR A 16 5.251 3.196 2.639 1.00 1.05 C ATOM 196 OH TYR A 16 6.570 3.549 2.462 1.00 1.27 O ATOM 197 H TYR A 16 -0.995 0.669 3.644 1.00 0.52 H ATOM 198 HA TYR A 16 0.761 1.056 1.356 1.00 0.59 H ATOM 199 1HB TYR A 16 0.528 2.928 2.871 1.00 0.95 H ATOM 200 2HB TYR A 16 0.978 1.925 4.245 1.00 0.94 H ATOM 201 HD1 TYR A 16 2.158 4.095 1.664 1.00 2.18 H ATOM 202 HD2 TYR A 16 3.348 0.961 4.283 1.00 2.25 H ATOM 203 HE1 TYR A 16 4.512 4.729 1.344 1.00 2.30 H ATOM 204 HE2 TYR A 16 5.705 1.587 3.971 1.00 2.36 H ATOM 205 HH TYR A 16 6.987 3.668 3.319 1.00 1.62 H ATOM 206 N THR A 17 2.248 -0.889 1.677 1.00 0.41 N ATOM 207 CA THR A 17 3.176 -2.003 1.837 1.00 0.52 C ATOM 208 C THR A 17 4.367 -1.859 0.895 1.00 0.48 C ATOM 209 O THR A 17 4.218 -1.928 -0.325 1.00 0.63 O ATOM 210 CB THR A 17 2.462 -3.330 1.576 1.00 0.71 C ATOM 211 OG1 THR A 17 2.238 -3.515 0.189 1.00 1.41 O ATOM 212 CG2 THR A 17 1.124 -3.437 2.275 1.00 1.46 C ATOM 213 H THR A 17 2.047 -0.560 0.776 1.00 0.46 H ATOM 214 HA THR A 17 3.534 -1.991 2.855 1.00 0.64 H ATOM 215 HB THR A 17 3.086 -4.138 1.930 1.00 1.21 H ATOM 216 HG1 THR A 17 2.616 -4.354 -0.087 1.00 1.80 H ATOM 217 1HG2 THR A 17 0.340 -3.117 1.604 1.00 1.99 H ATOM 218 2HG2 THR A 17 1.125 -2.808 3.153 1.00 1.99 H ATOM 219 3HG2 THR A 17 0.951 -4.463 2.567 1.00 2.02 H ATOM 220 N THR A 18 5.547 -1.657 1.471 1.00 0.54 N ATOM 221 CA THR A 18 6.765 -1.503 0.684 1.00 0.61 C ATOM 222 C THR A 18 7.433 -2.853 0.445 1.00 0.82 C ATOM 223 O THR A 18 7.857 -3.158 -0.670 1.00 1.73 O ATOM 224 CB THR A 18 7.738 -0.558 1.392 1.00 0.79 C ATOM 225 OG1 THR A 18 8.375 -1.213 2.474 1.00 1.24 O ATOM 226 CG2 THR A 18 7.073 0.688 1.937 1.00 0.90 C ATOM 227 H THR A 18 5.601 -1.611 2.448 1.00 0.70 H ATOM 228 HA THR A 18 6.492 -1.075 -0.269 1.00 0.62 H ATOM 229 HB THR A 18 8.497 -0.247 0.690 1.00 1.04 H ATOM 230 HG1 THR A 18 7.713 -1.511 3.103 1.00 1.54 H ATOM 231 1HG2 THR A 18 6.013 0.649 1.733 1.00 1.40 H ATOM 232 2HG2 THR A 18 7.499 1.560 1.463 1.00 1.52 H ATOM 233 3HG2 THR A 18 7.231 0.744 3.004 1.00 1.26 H TER 234 THR A 18 MASTER 66 0 0 0 2 0 0 6 233 1 0 2 END