HEADER VIRAL PROTEIN 30-DEC-02 1NIZ 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 1; SOURCE 3 ORGANISM_TAXID: 11676; SOURCE 4 GENE: ENV; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; 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, VIRAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR M.SHARON,N.KESSLER,R.LEVY,S.ZOLLA-PAZNER,M.GORLACH, AUTHOR 2 J.ANGLISTER REVDAT 2 24-FEB-09 1NIZ 1 VERSN 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 ISSN 0969-2126 JRNL PMID 12575942 JRNL DOI 10.1016/S0969-2126(03)00011-X 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. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JAN-03. 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 : 1 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. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 ARG A 4 REMARK 465 LYS A 19 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 ARG A 13 79.28 -105.25 REMARK 500 ALA A 14 82.37 -62.88 REMARK 500 PHE A 15 45.96 -106.55 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NJ0 RELATED DB: PDB DBREF 1NIZ A 4 19 UNP 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 HB2 LYS A 5 7.686 -1.402 -2.652 1.00 1.62 H ATOM 13 HB3 LYS A 5 7.416 -0.877 -4.306 1.00 1.55 H ATOM 14 HG2 LYS A 5 5.325 0.151 -3.665 1.00 1.48 H ATOM 15 HG3 LYS A 5 5.540 -0.407 -2.005 1.00 1.43 H ATOM 16 HD2 LYS A 5 7.526 1.364 -3.413 1.00 2.07 H ATOM 17 HD3 LYS A 5 6.183 1.996 -2.460 1.00 2.06 H ATOM 18 HE2 LYS A 5 7.086 1.314 -0.477 1.00 2.35 H ATOM 19 HE3 LYS A 5 7.930 -0.051 -1.207 1.00 2.45 H ATOM 20 HZ1 LYS A 5 9.236 2.034 -0.394 1.00 3.29 H ATOM 21 HZ2 LYS A 5 8.783 2.672 -1.893 1.00 3.31 H ATOM 22 HZ3 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 HB2 ARG A 6 2.164 -3.625 -3.002 1.00 1.51 H ATOM 37 HB3 ARG A 6 0.697 -2.663 -3.216 1.00 1.55 H ATOM 38 HG2 ARG A 6 1.381 -2.545 -5.688 1.00 2.21 H ATOM 39 HG3 ARG A 6 2.473 -3.882 -5.300 1.00 2.08 H ATOM 40 HD2 ARG A 6 -0.304 -4.167 -4.351 1.00 2.32 H ATOM 41 HD3 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 HH11 ARG A 6 -1.627 -5.637 -4.602 1.00 3.49 H ATOM 44 HH12 ARG A 6 -1.851 -7.335 -4.347 1.00 4.71 H ATOM 45 HH21 ARG A 6 1.502 -8.161 -4.884 1.00 4.82 H ATOM 46 HH22 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 HG12 ILE A 7 3.820 3.139 -1.196 1.00 0.92 H ATOM 59 HG13 ILE A 7 3.458 1.480 -1.695 1.00 0.70 H ATOM 60 HG21 ILE A 7 0.689 4.377 -0.938 1.00 1.14 H ATOM 61 HG22 ILE A 7 2.335 4.190 -0.334 1.00 1.58 H ATOM 62 HG23 ILE A 7 1.099 3.006 0.093 1.00 1.22 H ATOM 63 HD11 ILE A 7 3.292 3.350 -3.902 1.00 1.66 H ATOM 64 HD12 ILE A 7 4.206 1.849 -3.750 1.00 1.44 H ATOM 65 HD13 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 HB2 HIS A 8 -3.428 0.052 -1.210 1.00 1.52 H ATOM 79 HB3 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 HG12 ILE A 9 -1.942 6.131 1.647 1.00 1.65 H ATOM 96 HG13 ILE A 9 -2.435 4.439 1.550 1.00 1.52 H ATOM 97 HG21 ILE A 9 -4.373 5.797 2.840 1.00 1.32 H ATOM 98 HG22 ILE A 9 -5.519 6.673 1.825 1.00 1.44 H ATOM 99 HG23 ILE A 9 -3.955 7.391 2.214 1.00 1.21 H ATOM 100 HD11 ILE A 9 -1.191 4.224 -0.260 1.00 1.84 H ATOM 101 HD12 ILE A 9 -0.800 5.944 -0.230 1.00 1.83 H ATOM 102 HD13 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 HA2 GLY A 10 -8.443 5.526 -0.855 1.00 1.03 H ATOM 109 HA3 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 HB2 PRO A 11 -13.380 5.417 2.793 1.00 0.93 H ATOM 119 HB3 PRO A 11 -13.171 6.428 1.355 1.00 0.93 H ATOM 120 HG2 PRO A 11 -12.747 3.488 1.681 1.00 0.90 H ATOM 121 HG3 PRO A 11 -13.483 4.373 0.334 1.00 0.87 H ATOM 122 HD2 PRO A 11 -10.920 3.447 0.293 1.00 0.86 H ATOM 123 HD3 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 HA2 GLY A 12 -8.611 5.537 5.844 1.00 0.96 H ATOM 130 HA3 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 HB2 ARG A 13 -7.580 1.308 1.737 1.00 1.15 H ATOM 145 HB3 ARG A 13 -8.704 0.293 2.636 1.00 1.35 H ATOM 146 HG2 ARG A 13 -9.221 3.127 1.743 1.00 1.05 H ATOM 147 HG3 ARG A 13 -9.847 1.663 0.973 1.00 1.19 H ATOM 148 HD2 ARG A 13 -10.355 2.008 3.875 1.00 1.40 H ATOM 149 HD3 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 HH11 ARG A 13 -12.332 2.180 4.717 1.00 2.71 H ATOM 152 HH12 ARG A 13 -13.714 1.189 5.043 1.00 3.58 H ATOM 153 HH21 ARG A 13 -13.325 -0.803 2.197 1.00 3.13 H ATOM 154 HH22 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 HB1 ALA A 14 -3.740 3.132 6.719 1.00 1.74 H ATOM 163 HB2 ALA A 14 -2.778 1.661 6.569 1.00 1.56 H ATOM 164 HB3 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 -4.813 -2.828 2.165 1.00 1.48 C ATOM 172 CD2 PHE A 15 -6.237 -1.146 1.253 1.00 1.51 C ATOM 173 CE1 PHE A 15 -5.919 -3.577 2.520 1.00 1.90 C ATOM 174 CE2 PHE A 15 -7.347 -1.891 1.605 1.00 1.83 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 HB2 PHE A 15 -4.103 0.108 0.664 1.00 1.26 H ATOM 179 HB3 PHE A 15 -3.174 -1.371 0.442 1.00 1.36 H ATOM 180 HD1 PHE A 15 -3.822 -3.195 2.385 1.00 2.11 H ATOM 181 HD2 PHE A 15 -6.363 -0.195 0.757 1.00 2.20 H ATOM 182 HE1 PHE A 15 -5.792 -4.528 3.015 1.00 2.68 H ATOM 183 HE2 PHE A 15 -8.338 -1.521 1.385 1.00 2.55 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 3.604 1.788 3.638 1.00 1.45 C ATOM 192 CD2 TYR A 16 2.937 3.544 2.170 1.00 1.38 C ATOM 193 CE1 TYR A 16 4.929 2.139 3.463 1.00 1.54 C ATOM 194 CE2 TYR A 16 4.260 3.901 1.990 1.00 1.48 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 HB2 TYR A 16 0.528 2.928 2.871 1.00 0.95 H ATOM 200 HB3 TYR A 16 0.978 1.925 4.245 1.00 0.94 H ATOM 201 HD1 TYR A 16 3.348 0.961 4.283 1.00 2.25 H ATOM 202 HD2 TYR A 16 2.158 4.095 1.664 1.00 2.18 H ATOM 203 HE1 TYR A 16 5.705 1.587 3.971 1.00 2.36 H ATOM 204 HE2 TYR A 16 4.512 4.729 1.344 1.00 2.30 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 HG21 THR A 17 0.340 -3.117 1.604 1.00 1.99 H ATOM 218 HG22 THR A 17 1.125 -2.808 3.153 1.00 1.99 H ATOM 219 HG23 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 HG21 THR A 18 6.013 0.649 1.733 1.00 1.40 H ATOM 232 HG22 THR A 18 7.499 1.560 1.463 1.00 1.52 H ATOM 233 HG23 THR A 18 7.231 0.744 3.004 1.00 1.26 H TER 234 THR A 18 MASTER 86 0 0 0 2 0 0 6 233 1 0 2 END