USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 119 hydrogens (0 hets) 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 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.663 F(o=-1.9,f=-0.66) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.225 USER MOD Single : A 17 THR OG1 : rot 2:sc= 1.03 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- 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 0 HA LYS A 5 6.141 -3.115 -2.790 1.00 0.63 H new ATOM 0 HB2 LYS A 5 7.705 -1.407 -2.655 1.00 0.91 H new ATOM 0 HB3 LYS A 5 7.443 -0.880 -4.306 1.00 0.91 H new ATOM 0 HG2 LYS A 5 5.295 0.150 -3.652 1.00 0.91 H new ATOM 0 HG3 LYS A 5 5.518 -0.407 -2.005 1.00 0.91 H new ATOM 0 HD2 LYS A 5 7.520 1.389 -3.424 1.00 1.55 H new ATOM 0 HD3 LYS A 5 6.187 2.016 -2.476 1.00 1.55 H new ATOM 0 HE2 LYS A 5 7.084 1.296 -0.458 1.00 2.11 H new ATOM 0 HE3 LYS A 5 7.923 -0.060 -1.185 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 9.466 1.649 -0.478 1.00 2.95 H new ATOM 0 HZ2 LYS A 5 9.515 1.487 -2.167 1.00 2.95 H new ATOM 0 HZ3 LYS A 5 8.702 2.801 -1.463 1.00 2.95 H new 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 0 H ARG A 6 4.144 -1.824 -2.202 1.00 0.50 H new ATOM 0 HA ARG A 6 2.493 -1.060 -4.461 1.00 0.70 H new ATOM 0 HB2 ARG A 6 2.151 -3.625 -2.982 1.00 1.05 H new ATOM 0 HB3 ARG A 6 0.697 -2.671 -3.196 1.00 1.05 H new ATOM 0 HG2 ARG A 6 1.402 -2.545 -5.707 1.00 1.62 H new ATOM 0 HG3 ARG A 6 2.483 -3.870 -5.321 1.00 1.62 H new ATOM 0 HD2 ARG A 6 -0.328 -4.162 -4.360 1.00 2.08 H new ATOM 0 HD3 ARG A 6 -0.108 -4.201 -6.098 1.00 2.08 H new ATOM 0 HE ARG A 6 1.833 -5.945 -5.223 1.00 2.88 H new ATOM 0 HH11 ARG A 6 -1.633 -5.618 -4.604 1.00 3.87 H new ATOM 0 HH12 ARG A 6 -1.864 -7.350 -4.343 1.00 3.87 H new ATOM 0 HH21 ARG A 6 1.521 -8.164 -4.889 1.00 4.59 H new ATOM 0 HH22 ARG A 6 -0.088 -8.783 -4.504 1.00 4.59 H new 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 0 H ILE A 7 1.676 0.890 -3.825 1.00 0.56 H new ATOM 0 HA ILE A 7 0.986 1.097 -0.964 1.00 0.51 H new ATOM 0 HB ILE A 7 1.584 3.436 -2.802 1.00 0.69 H new ATOM 0 HG12 ILE A 7 3.817 3.123 -1.172 1.00 0.75 H new ATOM 0 HG13 ILE A 7 3.461 1.480 -1.668 1.00 0.75 H new ATOM 0 HG21 ILE A 7 2.053 4.578 -0.668 1.00 0.81 H new ATOM 0 HG22 ILE A 7 0.400 3.920 -0.713 1.00 0.81 H new ATOM 0 HG23 ILE A 7 1.666 3.081 0.213 1.00 0.81 H new ATOM 0 HD11 ILE A 7 5.029 2.543 -3.218 1.00 1.11 H new ATOM 0 HD12 ILE A 7 3.494 2.174 -4.039 1.00 1.11 H new ATOM 0 HD13 ILE A 7 3.855 3.842 -3.535 1.00 1.11 H new 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 -1.843 -0.508 -3.546 1.00 2.02 N flip ATOM 73 CD2 HIS A 8 -3.795 -0.055 -4.415 1.00 1.94 C flip ATOM 74 CE1 HIS A 8 -1.907 -0.975 -4.836 1.00 2.56 C flip ATOM 75 NE2 HIS A 8 -3.094 -0.691 -5.338 1.00 2.53 N flip ATOM 0 H HIS A 8 -1.181 1.423 -0.478 1.00 0.55 H new ATOM 0 HA HIS A 8 -2.825 2.714 -2.546 1.00 0.71 H new ATOM 0 HB2 HIS A 8 -3.450 0.059 -1.193 1.00 0.98 H new ATOM 0 HB3 HIS A 8 -4.590 0.982 -2.152 1.00 0.98 H new ATOM 0 HD2 HIS A 8 -4.806 0.306 -4.537 1.00 1.94 H new ATOM 0 HE1 HIS A 8 -1.114 -1.491 -5.356 1.00 2.56 H new ATOM 0 HE2 HIS A 8 -3.416 -0.923 -6.278 1.00 2.53 H new 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 0 H ILE A 9 -4.127 4.287 -1.668 1.00 0.62 H new ATOM 0 HA ILE A 9 -4.840 3.936 1.158 1.00 0.55 H new ATOM 0 HB ILE A 9 -3.863 6.561 -0.041 1.00 0.74 H new ATOM 0 HG12 ILE A 9 -1.947 6.125 1.674 1.00 0.97 H new ATOM 0 HG13 ILE A 9 -2.436 4.445 1.576 1.00 0.97 H new ATOM 0 HG21 ILE A 9 -3.862 7.318 2.302 1.00 0.84 H new ATOM 0 HG22 ILE A 9 -5.484 6.809 1.776 1.00 0.84 H new ATOM 0 HG23 ILE A 9 -4.507 5.739 2.810 1.00 0.84 H new ATOM 0 HD11 ILE A 9 -0.592 4.913 0.036 1.00 1.29 H new ATOM 0 HD12 ILE A 9 -2.060 4.464 -0.865 1.00 1.29 H new ATOM 0 HD13 ILE A 9 -1.563 6.170 -0.766 1.00 1.29 H new 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 0 H GLY A 10 -7.076 3.655 0.974 1.00 0.58 H new ATOM 0 HA2 GLY A 10 -8.453 5.519 -0.872 1.00 0.75 H new ATOM 0 HA3 GLY A 10 -9.046 3.961 -0.333 1.00 0.75 H new 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 0 HA PRO A 11 -11.133 6.955 2.450 1.00 0.52 H new ATOM 0 HB2 PRO A 11 -13.411 5.422 2.781 1.00 0.68 H new ATOM 0 HB3 PRO A 11 -13.208 6.426 1.359 1.00 0.68 H new ATOM 0 HG2 PRO A 11 -12.767 3.469 1.669 1.00 0.68 H new ATOM 0 HG3 PRO A 11 -13.498 4.341 0.337 1.00 0.68 H new ATOM 0 HD2 PRO A 11 -10.909 3.444 0.260 1.00 0.77 H new ATOM 0 HD3 PRO A 11 -11.437 4.860 -0.628 1.00 0.77 H new 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 0 H GLY A 12 -9.076 6.005 3.662 1.00 0.54 H new ATOM 0 HA2 GLY A 12 -8.615 5.546 5.862 1.00 0.79 H new ATOM 0 HA3 GLY A 12 -10.230 4.909 6.107 1.00 0.79 H new 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 0 H ARG A 13 -8.319 3.828 3.289 1.00 0.52 H new ATOM 0 HA ARG A 13 -8.117 1.195 4.607 1.00 0.69 H new ATOM 0 HB2 ARG A 13 -7.569 1.289 1.737 1.00 0.94 H new ATOM 0 HB3 ARG A 13 -8.690 0.279 2.628 1.00 0.94 H new ATOM 0 HG2 ARG A 13 -9.221 3.132 1.715 1.00 0.79 H new ATOM 0 HG3 ARG A 13 -9.844 1.682 0.954 1.00 0.79 H new ATOM 0 HD2 ARG A 13 -10.362 2.027 3.888 1.00 1.13 H new ATOM 0 HD3 ARG A 13 -11.241 3.072 2.789 1.00 1.13 H new ATOM 0 HE ARG A 13 -11.510 0.474 1.740 1.00 1.78 H new ATOM 0 HH11 ARG A 13 -12.319 2.194 4.721 1.00 2.84 H new ATOM 0 HH12 ARG A 13 -13.729 1.184 5.054 1.00 2.84 H new ATOM 0 HH21 ARG A 13 -13.322 -0.814 2.181 1.00 2.96 H new ATOM 0 HH22 ARG A 13 -14.294 -0.509 3.624 1.00 2.96 H new 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 0 H ALA A 14 -6.135 1.888 5.818 1.00 0.73 H new ATOM 0 HA ALA A 14 -3.856 2.812 4.441 1.00 0.82 H new ATOM 0 HB1 ALA A 14 -2.675 2.113 6.498 1.00 1.29 H new ATOM 0 HB2 ALA A 14 -4.169 3.009 6.865 1.00 1.29 H new ATOM 0 HB3 ALA A 14 -4.132 1.237 7.026 1.00 1.29 H new 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 0 H PHE A 15 -3.724 1.495 2.461 1.00 0.55 H new ATOM 0 HA PHE A 15 -2.812 -1.262 3.019 1.00 0.66 H new ATOM 0 HB2 PHE A 15 -4.085 0.116 0.645 1.00 0.92 H new ATOM 0 HB3 PHE A 15 -3.162 -1.357 0.425 1.00 0.92 H new ATOM 0 HD1 PHE A 15 -3.823 -3.200 2.386 1.00 1.48 H new ATOM 0 HD2 PHE A 15 -6.367 -0.195 0.758 1.00 1.51 H new ATOM 0 HE1 PHE A 15 -5.792 -4.528 3.016 1.00 1.90 H new ATOM 0 HE2 PHE A 15 -8.338 -1.522 1.385 1.00 1.83 H new ATOM 0 HZ PHE A 15 -8.054 -3.692 2.514 1.00 1.78 H new 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 0 H TYR A 16 -0.933 0.711 3.698 1.00 0.45 H new ATOM 0 HA TYR A 16 0.771 1.056 1.346 1.00 0.49 H new ATOM 0 HB2 TYR A 16 0.504 2.930 2.886 1.00 0.74 H new ATOM 0 HB3 TYR A 16 0.956 1.930 4.253 1.00 0.74 H new ATOM 0 HD1 TYR A 16 3.355 0.960 4.285 1.00 1.45 H new ATOM 0 HD2 TYR A 16 2.163 4.099 1.661 1.00 1.38 H new ATOM 0 HE1 TYR A 16 5.708 1.588 3.969 1.00 1.54 H new ATOM 0 HE2 TYR A 16 4.516 4.728 1.344 1.00 1.48 H new ATOM 0 HH TYR A 16 6.625 4.313 1.851 1.00 1.27 H new 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 0 H THR A 17 2.092 -0.606 0.710 1.00 0.41 H new ATOM 0 HA THR A 17 3.544 -1.992 2.863 1.00 0.52 H new ATOM 0 HB THR A 17 3.125 -4.098 1.975 1.00 0.71 H new ATOM 0 HG1 THR A 17 2.623 -2.763 -0.308 1.00 1.41 H new ATOM 0 HG21 THR A 17 0.671 -4.402 2.048 1.00 1.46 H new ATOM 0 HG22 THR A 17 1.268 -3.348 3.352 1.00 1.46 H new ATOM 0 HG23 THR A 17 0.468 -2.638 1.929 1.00 1.46 H new 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 0 H THR A 18 5.686 -1.596 2.480 1.00 0.54 H new ATOM 0 HA THR A 18 6.492 -1.077 -0.282 1.00 0.61 H new ATOM 0 HB THR A 18 8.459 -0.262 0.630 1.00 0.79 H new ATOM 0 HG1 THR A 18 8.994 -0.593 2.913 1.00 1.24 H new ATOM 0 HG21 THR A 18 7.819 1.314 2.426 1.00 0.90 H new ATOM 0 HG22 THR A 18 6.614 1.243 1.119 1.00 0.90 H new ATOM 0 HG23 THR A 18 6.307 0.405 2.659 1.00 0.90 H new TER 234 THR A 18 END