USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 hydrogens (0 hets) HEADER VIRAL PROTEIN 02-AUG-04 1U6U TITLE NMR STRUCTURE OF A V3 (IIIB ISOLATE) PEPTIDE BOUND TO 447- TITLE 2 52D, A HUMAN HIV-1 NEUTRALIZING ANTIBODY COMPND MOL_ID: 1; COMPND 2 MOLECULE: V3 PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; SOURCE 3 ORGANISM_TAXID: 11676; SOURCE 4 STRAIN: IIIB ISOLATE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-GOLD(DE3)PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PM104; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PM4-V3IIIB KEYWDS BETA HAIRPIN, VIRAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR O.ROSEN,J.CHILL,M.SHARON,N.KESSLER,B.MESTER,S.ZOLLA-PAZNER, AUTHOR 2 J.ANGLISTER REVDAT 3 24-FEB-09 1U6U 1 VERSN REVDAT 2 21-JUN-05 1U6U 1 JRNL REVDAT 1 05-APR-05 1U6U 0 JRNL AUTH O.ROSEN,J.CHILL,M.SHARON,N.KESSLER,B.MESTER, JRNL AUTH 2 S.ZOLLA-PAZNER,J.ANGLISTER JRNL TITL INDUCED FIT IN HIV-NEUTRALIZING ANTIBODY JRNL TITL 2 COMPLEXES: EVIDENCE FOR ALTERNATIVE CONFORMATIONS JRNL TITL 3 OF THE GP120 V3 LOOP AND THE MOLECULAR BASIS FOR JRNL TITL 4 BROAD NEUTRALIZATION. JRNL REF BIOCHEMISTRY V. 44 7250 2005 JRNL REFN ISSN 0006-2960 JRNL PMID 15882063 JRNL DOI 10.1021/BI047387T 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: THE STRUCTURE IS BASED ON 370 REMARK 3 RESTRAINTS, 21 DIHEDRAL ANGLES AND 5 HYDROGEN BONDS REMARK 4 REMARK 4 1U6U COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 03-AUG-04. REMARK 100 THE RCSB ID CODE IS RCSB023318. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 305 REMARK 210 PH : 5 REMARK 210 IONIC STRENGTH : 10MM ACETIC ACID REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5MM V3IIIB-447-52D COMPLEX, REMARK 210 U-15N; PH 5, 10MM D-ACETIC REMARK 210 ACID, 0.02% NAN3; 5% D2O, 95% REMARK 210 H2O; 0.5MM V3IIIB-447-52D REMARK 210 COMPLEX, U-15N-13C; PH 5, 10MM REMARK 210 D-ACETIC ACID, 0.02% NAN3; 5% REMARK 210 D2O, 95% H2O; 0.4MM V3IIIB- REMARK 210 447-52D COMPLEX, U-15N-13C; PH REMARK 210 5, 10MM D-ACETIC ACID, 0.02% REMARK 210 NAN3; 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY, 3D_ REMARK 210 15N-SEPARATED_NOESY, HNHA, 2D- REMARK 210 NOESY AROMATIC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : DMX, DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : CNS 1.1, XWINNMR 3.0, NMRPIPE REMARK 210 2.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 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 : 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: 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 PRO A 320 94.68 -52.03 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1U6V RELATED DB: PDB REMARK 900 ENSEMBLE STRUCTURES (30 MODELS) DBREF 1U6U A 312 328 PDB 1U6U 1U6U 312 328 SEQRES 1 A 17 LYS SER ILE ARG ILE GLN ARG GLY PRO GLY ARG ALA PHE SEQRES 2 A 17 VAL THR ILE GLY SHEET 1 A 2 SER A 313 ILE A 316 0 SHEET 2 A 2 PHE A 324 ILE A 327 -1 O VAL A 325 N ARG A 315 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 312 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 313 SER OG : rot 8:sc= 0.295 USER MOD Single : A 317 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.08) USER MOD Single : A 326 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 312 26.290 5.523 -4.386 1.00 0.67 N ATOM 2 CA LYS A 312 27.081 5.359 -3.172 1.00 0.58 C ATOM 3 C LYS A 312 27.431 3.892 -2.943 1.00 0.51 C ATOM 4 O LYS A 312 26.557 3.071 -2.664 1.00 0.53 O ATOM 5 CB LYS A 312 26.319 5.907 -1.964 1.00 0.60 C ATOM 6 CG LYS A 312 26.237 7.425 -1.934 1.00 0.78 C ATOM 7 CD LYS A 312 27.542 8.044 -1.461 1.00 0.90 C ATOM 8 CE LYS A 312 27.402 9.543 -1.249 1.00 1.64 C ATOM 9 NZ LYS A 312 28.718 10.194 -0.999 1.00 2.25 N ATOM 0 HA LYS A 312 28.008 5.920 -3.295 1.00 0.58 H new ATOM 0 HB2 LYS A 312 25.309 5.497 -1.965 1.00 0.60 H new ATOM 0 HB3 LYS A 312 26.803 5.559 -1.051 1.00 0.60 H new ATOM 0 HG2 LYS A 312 25.996 7.797 -2.930 1.00 0.78 H new ATOM 0 HG3 LYS A 312 25.426 7.734 -1.274 1.00 0.78 H new ATOM 0 HD2 LYS A 312 27.854 7.571 -0.530 1.00 0.90 H new ATOM 0 HD3 LYS A 312 28.325 7.851 -2.194 1.00 0.90 H new ATOM 0 HE2 LYS A 312 26.936 9.992 -2.126 1.00 1.64 H new ATOM 0 HE3 LYS A 312 26.738 9.730 -0.405 1.00 1.64 H new ATOM 0 HZ1 LYS A 312 28.579 11.215 -0.860 1.00 2.25 H new ATOM 0 HZ2 LYS A 312 29.152 9.784 -0.147 1.00 2.25 H new ATOM 0 HZ3 LYS A 312 29.343 10.038 -1.815 1.00 2.25 H new ATOM 23 N SER A 313 28.715 3.570 -3.061 1.00 0.51 N ATOM 24 CA SER A 313 29.181 2.202 -2.866 1.00 0.51 C ATOM 25 C SER A 313 30.609 2.186 -2.332 1.00 0.46 C ATOM 26 O SER A 313 31.565 2.384 -3.082 1.00 0.62 O ATOM 27 CB SER A 313 29.106 1.422 -4.180 1.00 0.68 C ATOM 28 OG SER A 313 27.765 1.100 -4.507 1.00 1.45 O ATOM 0 H SER A 313 29.451 4.238 -3.291 1.00 0.51 H new ATOM 0 HA SER A 313 28.532 1.725 -2.132 1.00 0.51 H new ATOM 0 HB2 SER A 313 29.547 2.013 -4.983 1.00 0.68 H new ATOM 0 HB3 SER A 313 29.693 0.507 -4.097 1.00 0.68 H new ATOM 0 HG SER A 313 27.159 1.555 -3.886 1.00 1.45 H new ATOM 34 N ILE A 314 30.748 1.949 -1.032 1.00 0.36 N ATOM 35 CA ILE A 314 32.062 1.908 -0.399 1.00 0.32 C ATOM 36 C ILE A 314 32.560 0.476 -0.259 1.00 0.32 C ATOM 37 O ILE A 314 31.777 -0.473 -0.300 1.00 0.39 O ATOM 38 CB ILE A 314 32.052 2.557 1.002 1.00 0.34 C ATOM 39 CG1 ILE A 314 30.960 3.624 1.106 1.00 0.42 C ATOM 40 CG2 ILE A 314 33.414 3.159 1.313 1.00 0.40 C ATOM 41 CD1 ILE A 314 31.056 4.695 0.042 1.00 0.50 C ATOM 0 H ILE A 314 29.968 1.782 -0.396 1.00 0.36 H new ATOM 0 HA ILE A 314 32.729 2.474 -1.049 1.00 0.32 H new ATOM 0 HB ILE A 314 31.835 1.780 1.735 1.00 0.34 H new ATOM 0 HG12 ILE A 314 29.985 3.142 1.037 1.00 0.42 H new ATOM 0 HG13 ILE A 314 31.015 4.093 2.088 1.00 0.42 H new ATOM 0 HG21 ILE A 314 33.393 3.613 2.304 1.00 0.40 H new ATOM 0 HG22 ILE A 314 34.172 2.376 1.289 1.00 0.40 H new ATOM 0 HG23 ILE A 314 33.654 3.920 0.570 1.00 0.40 H new ATOM 0 HD11 ILE A 314 30.250 5.416 0.178 1.00 0.50 H new ATOM 0 HD12 ILE A 314 32.016 5.204 0.124 1.00 0.50 H new ATOM 0 HD13 ILE A 314 30.970 4.237 -0.944 1.00 0.50 H new ATOM 53 N ARG A 315 33.867 0.330 -0.084 1.00 0.33 N ATOM 54 CA ARG A 315 34.473 -0.984 0.075 1.00 0.40 C ATOM 55 C ARG A 315 35.460 -0.978 1.237 1.00 0.41 C ATOM 56 O ARG A 315 36.670 -0.877 1.038 1.00 0.46 O ATOM 57 CB ARG A 315 35.182 -1.405 -1.213 1.00 0.52 C ATOM 58 CG ARG A 315 35.184 -2.908 -1.443 1.00 1.06 C ATOM 59 CD ARG A 315 34.088 -3.327 -2.410 1.00 1.39 C ATOM 60 NE ARG A 315 32.951 -3.932 -1.721 1.00 1.74 N ATOM 61 CZ ARG A 315 32.039 -4.692 -2.322 1.00 2.48 C ATOM 62 NH1 ARG A 315 32.125 -4.941 -3.623 1.00 2.96 N ATOM 63 NH2 ARG A 315 31.037 -5.204 -1.621 1.00 3.18 N ATOM 0 H ARG A 315 34.528 1.106 -0.049 1.00 0.33 H new ATOM 0 HA ARG A 315 33.682 -1.703 0.290 1.00 0.40 H new ATOM 0 HB2 ARG A 315 34.699 -0.917 -2.060 1.00 0.52 H new ATOM 0 HB3 ARG A 315 36.212 -1.049 -1.184 1.00 0.52 H new ATOM 0 HG2 ARG A 315 36.153 -3.215 -1.835 1.00 1.06 H new ATOM 0 HG3 ARG A 315 35.047 -3.423 -0.492 1.00 1.06 H new ATOM 0 HD2 ARG A 315 33.750 -2.457 -2.973 1.00 1.39 H new ATOM 0 HD3 ARG A 315 34.493 -4.036 -3.132 1.00 1.39 H new ATOM 0 HE ARG A 315 32.850 -3.762 -0.720 1.00 1.74 H new ATOM 0 HH11 ARG A 315 32.893 -4.549 -4.168 1.00 2.96 H new ATOM 0 HH12 ARG A 315 31.423 -5.524 -4.078 1.00 2.96 H new ATOM 0 HH21 ARG A 315 30.965 -5.015 -0.621 1.00 3.18 H new ATOM 0 HH22 ARG A 315 30.338 -5.787 -2.081 1.00 3.18 H new ATOM 77 N ILE A 316 34.931 -1.080 2.451 1.00 0.44 N ATOM 78 CA ILE A 316 35.759 -1.080 3.650 1.00 0.53 C ATOM 79 C ILE A 316 35.658 -2.408 4.393 1.00 0.61 C ATOM 80 O ILE A 316 34.562 -2.892 4.674 1.00 0.75 O ATOM 81 CB ILE A 316 35.368 0.061 4.605 1.00 0.61 C ATOM 82 CG1 ILE A 316 33.856 0.288 4.582 1.00 0.60 C ATOM 83 CG2 ILE A 316 36.106 1.339 4.230 1.00 0.63 C ATOM 84 CD1 ILE A 316 33.412 1.429 5.465 1.00 0.73 C ATOM 0 H ILE A 316 33.930 -1.164 2.630 1.00 0.44 H new ATOM 0 HA ILE A 316 36.787 -0.931 3.320 1.00 0.53 H new ATOM 0 HB ILE A 316 35.655 -0.222 5.618 1.00 0.61 H new ATOM 0 HG12 ILE A 316 33.540 0.486 3.558 1.00 0.60 H new ATOM 0 HG13 ILE A 316 33.353 -0.625 4.900 1.00 0.60 H new ATOM 0 HG21 ILE A 316 35.820 2.138 4.914 1.00 0.63 H new ATOM 0 HG22 ILE A 316 37.181 1.171 4.297 1.00 0.63 H new ATOM 0 HG23 ILE A 316 35.846 1.623 3.210 1.00 0.63 H new ATOM 0 HD11 ILE A 316 32.329 1.537 5.403 1.00 0.73 H new ATOM 0 HD12 ILE A 316 33.698 1.223 6.497 1.00 0.73 H new ATOM 0 HD13 ILE A 316 33.888 2.352 5.134 1.00 0.73 H new ATOM 96 N GLN A 317 36.810 -2.991 4.709 1.00 0.60 N ATOM 97 CA GLN A 317 36.854 -4.263 5.421 1.00 0.71 C ATOM 98 C GLN A 317 37.879 -4.220 6.549 1.00 0.71 C ATOM 99 O GLN A 317 38.846 -3.460 6.493 1.00 0.74 O ATOM 100 CB GLN A 317 37.189 -5.400 4.454 1.00 0.88 C ATOM 101 CG GLN A 317 36.276 -5.455 3.239 1.00 1.02 C ATOM 102 CD GLN A 317 37.031 -5.303 1.933 1.00 1.03 C ATOM 103 OE1 GLN A 317 36.775 -6.022 0.967 1.00 1.50 O ATOM 104 NE2 GLN A 317 37.969 -4.363 1.898 1.00 1.15 N ATOM 0 H GLN A 317 37.726 -2.603 4.483 1.00 0.60 H new ATOM 0 HA GLN A 317 35.871 -4.442 5.856 1.00 0.71 H new ATOM 0 HB2 GLN A 317 38.220 -5.288 4.118 1.00 0.88 H new ATOM 0 HB3 GLN A 317 37.128 -6.349 4.987 1.00 0.88 H new ATOM 0 HG2 GLN A 317 35.739 -6.404 3.235 1.00 1.02 H new ATOM 0 HG3 GLN A 317 35.528 -4.666 3.316 1.00 1.02 H new ATOM 0 HE21 GLN A 317 38.148 -3.790 2.723 1.00 1.15 H new ATOM 0 HE22 GLN A 317 38.511 -4.214 1.046 1.00 1.15 H new ATOM 113 N ARG A 318 37.662 -5.040 7.572 1.00 0.80 N ATOM 114 CA ARG A 318 38.568 -5.096 8.713 1.00 0.87 C ATOM 115 C ARG A 318 39.251 -6.456 8.800 1.00 0.95 C ATOM 116 O ARG A 318 38.622 -7.493 8.589 1.00 1.10 O ATOM 117 CB ARG A 318 37.807 -4.810 10.010 1.00 1.01 C ATOM 118 CG ARG A 318 36.482 -5.548 10.113 1.00 1.68 C ATOM 119 CD ARG A 318 35.731 -5.169 11.379 1.00 2.05 C ATOM 120 NE ARG A 318 34.292 -5.068 11.152 1.00 2.39 N ATOM 121 CZ ARG A 318 33.427 -4.620 12.060 1.00 3.01 C ATOM 122 NH1 ARG A 318 33.852 -4.231 13.256 1.00 3.31 N ATOM 123 NH2 ARG A 318 32.134 -4.561 11.771 1.00 3.72 N ATOM 0 H ARG A 318 36.866 -5.675 7.634 1.00 0.80 H new ATOM 0 HA ARG A 318 39.334 -4.334 8.574 1.00 0.87 H new ATOM 0 HB2 ARG A 318 38.434 -5.086 10.858 1.00 1.01 H new ATOM 0 HB3 ARG A 318 37.623 -3.738 10.085 1.00 1.01 H new ATOM 0 HG2 ARG A 318 35.868 -5.319 9.242 1.00 1.68 H new ATOM 0 HG3 ARG A 318 36.661 -6.623 10.103 1.00 1.68 H new ATOM 0 HD2 ARG A 318 35.925 -5.913 12.152 1.00 2.05 H new ATOM 0 HD3 ARG A 318 36.107 -4.216 11.752 1.00 2.05 H new ATOM 0 HE ARG A 318 33.928 -5.358 10.244 1.00 2.39 H new ATOM 0 HH11 ARG A 318 34.845 -4.274 13.483 1.00 3.31 H new ATOM 0 HH12 ARG A 318 33.185 -3.889 13.948 1.00 3.31 H new ATOM 0 HH21 ARG A 318 31.802 -4.859 10.854 1.00 3.72 H new ATOM 0 HH22 ARG A 318 31.471 -4.218 12.466 1.00 3.72 H new ATOM 137 N GLY A 319 40.543 -6.445 9.113 1.00 1.04 N ATOM 138 CA GLY A 319 41.291 -7.684 9.222 1.00 1.17 C ATOM 139 C GLY A 319 42.782 -7.482 9.022 1.00 1.22 C ATOM 140 O GLY A 319 43.200 -6.485 8.433 1.00 1.19 O ATOM 0 H GLY A 319 41.085 -5.600 9.293 1.00 1.04 H new ATOM 0 HA2 GLY A 319 41.116 -8.125 10.203 1.00 1.17 H new ATOM 0 HA3 GLY A 319 40.921 -8.394 8.482 1.00 1.17 H new ATOM 144 N PRO A 320 43.615 -8.420 9.505 1.00 1.42 N ATOM 145 CA PRO A 320 45.072 -8.327 9.368 1.00 1.56 C ATOM 146 C PRO A 320 45.505 -8.084 7.926 1.00 1.55 C ATOM 147 O PRO A 320 45.652 -9.025 7.146 1.00 2.20 O ATOM 148 CB PRO A 320 45.563 -9.694 9.851 1.00 1.79 C ATOM 149 CG PRO A 320 44.495 -10.176 10.770 1.00 1.90 C ATOM 150 CD PRO A 320 43.202 -9.641 10.220 1.00 1.63 C ATOM 0 HA PRO A 320 45.481 -7.489 9.932 1.00 1.56 H new ATOM 0 HB2 PRO A 320 45.707 -10.380 9.017 1.00 1.79 H new ATOM 0 HB3 PRO A 320 46.521 -9.612 10.365 1.00 1.79 H new ATOM 0 HG2 PRO A 320 44.480 -11.265 10.813 1.00 1.90 H new ATOM 0 HG3 PRO A 320 44.664 -9.819 11.786 1.00 1.90 H new ATOM 0 HD2 PRO A 320 42.723 -10.356 9.551 1.00 1.63 H new ATOM 0 HD3 PRO A 320 42.488 -9.420 11.014 1.00 1.63 H new ATOM 158 N GLY A 321 45.707 -6.817 7.579 1.00 1.19 N ATOM 159 CA GLY A 321 46.120 -6.475 6.232 1.00 1.27 C ATOM 160 C GLY A 321 44.954 -6.075 5.350 1.00 1.12 C ATOM 161 O GLY A 321 44.915 -6.415 4.168 1.00 1.24 O ATOM 0 H GLY A 321 45.592 -6.022 8.207 1.00 1.19 H new ATOM 0 HA2 GLY A 321 46.838 -5.656 6.273 1.00 1.27 H new ATOM 0 HA3 GLY A 321 46.633 -7.327 5.786 1.00 1.27 H new ATOM 165 N ARG A 322 44.000 -5.350 5.926 1.00 0.92 N ATOM 166 CA ARG A 322 42.827 -4.903 5.185 1.00 0.80 C ATOM 167 C ARG A 322 42.906 -3.409 4.890 1.00 0.67 C ATOM 168 O ARG A 322 43.294 -2.616 5.748 1.00 0.82 O ATOM 169 CB ARG A 322 41.552 -5.212 5.972 1.00 0.83 C ATOM 170 CG ARG A 322 40.997 -6.603 5.710 1.00 1.42 C ATOM 171 CD ARG A 322 40.635 -6.795 4.246 1.00 1.89 C ATOM 172 NE ARG A 322 41.368 -7.905 3.641 1.00 2.58 N ATOM 173 CZ ARG A 322 41.201 -9.179 3.986 1.00 3.21 C ATOM 174 NH1 ARG A 322 40.328 -9.510 4.929 1.00 3.46 N ATOM 175 NH2 ARG A 322 41.909 -10.126 3.386 1.00 4.07 N ATOM 0 H ARG A 322 44.017 -5.060 6.904 1.00 0.92 H new ATOM 0 HA ARG A 322 42.801 -5.441 4.238 1.00 0.80 H new ATOM 0 HB2 ARG A 322 41.758 -5.107 7.037 1.00 0.83 H new ATOM 0 HB3 ARG A 322 40.791 -4.473 5.720 1.00 0.83 H new ATOM 0 HG2 ARG A 322 41.734 -7.351 6.004 1.00 1.42 H new ATOM 0 HG3 ARG A 322 40.114 -6.765 6.328 1.00 1.42 H new ATOM 0 HD2 ARG A 322 39.564 -6.978 4.158 1.00 1.89 H new ATOM 0 HD3 ARG A 322 40.848 -5.878 3.697 1.00 1.89 H new ATOM 0 HE ARG A 322 42.048 -7.690 2.911 1.00 2.58 H new ATOM 0 HH11 ARG A 322 39.780 -8.786 5.394 1.00 3.46 H new ATOM 0 HH12 ARG A 322 40.205 -10.489 5.189 1.00 3.46 H new ATOM 0 HH21 ARG A 322 42.581 -9.878 2.660 1.00 4.07 H new ATOM 0 HH22 ARG A 322 41.781 -11.103 3.650 1.00 4.07 H new ATOM 189 N ALA A 323 42.534 -3.031 3.671 1.00 0.55 N ATOM 190 CA ALA A 323 42.563 -1.632 3.262 1.00 0.51 C ATOM 191 C ALA A 323 41.151 -1.073 3.121 1.00 0.42 C ATOM 192 O ALA A 323 40.199 -1.817 2.887 1.00 0.43 O ATOM 193 CB ALA A 323 43.326 -1.480 1.955 1.00 0.60 C ATOM 0 H ALA A 323 42.209 -3.674 2.949 1.00 0.55 H new ATOM 0 HA ALA A 323 43.076 -1.062 4.037 1.00 0.51 H new ATOM 0 HB1 ALA A 323 43.340 -0.430 1.662 1.00 0.60 H new ATOM 0 HB2 ALA A 323 44.349 -1.833 2.088 1.00 0.60 H new ATOM 0 HB3 ALA A 323 42.837 -2.068 1.178 1.00 0.60 H new ATOM 199 N PHE A 324 41.024 0.242 3.267 1.00 0.47 N ATOM 200 CA PHE A 324 39.727 0.901 3.156 1.00 0.45 C ATOM 201 C PHE A 324 39.600 1.631 1.823 1.00 0.50 C ATOM 202 O PHE A 324 40.362 2.553 1.533 1.00 0.77 O ATOM 203 CB PHE A 324 39.531 1.884 4.311 1.00 0.60 C ATOM 204 CG PHE A 324 39.413 1.219 5.652 1.00 0.68 C ATOM 205 CD1 PHE A 324 38.602 0.109 5.821 1.00 1.38 C ATOM 206 CD2 PHE A 324 40.115 1.703 6.745 1.00 1.44 C ATOM 207 CE1 PHE A 324 38.491 -0.506 7.053 1.00 1.48 C ATOM 208 CE2 PHE A 324 40.008 1.093 7.980 1.00 1.56 C ATOM 209 CZ PHE A 324 39.196 -0.013 8.135 1.00 1.05 C ATOM 0 H PHE A 324 41.802 0.872 3.462 1.00 0.47 H new ATOM 0 HA PHE A 324 38.953 0.135 3.205 1.00 0.45 H new ATOM 0 HB2 PHE A 324 40.370 2.579 4.332 1.00 0.60 H new ATOM 0 HB3 PHE A 324 38.633 2.474 4.127 1.00 0.60 H new ATOM 0 HD1 PHE A 324 38.049 -0.281 4.979 1.00 1.38 H new ATOM 0 HD2 PHE A 324 40.753 2.567 6.630 1.00 1.44 H new ATOM 0 HE1 PHE A 324 37.854 -1.371 7.171 1.00 1.48 H new ATOM 0 HE2 PHE A 324 40.559 1.481 8.824 1.00 1.56 H new ATOM 0 HZ PHE A 324 39.112 -0.492 9.099 1.00 1.05 H new ATOM 219 N VAL A 325 38.631 1.212 1.015 1.00 0.40 N ATOM 220 CA VAL A 325 38.402 1.825 -0.288 1.00 0.54 C ATOM 221 C VAL A 325 36.991 2.395 -0.384 1.00 0.49 C ATOM 222 O VAL A 325 36.102 2.007 0.374 1.00 0.59 O ATOM 223 CB VAL A 325 38.615 0.813 -1.430 1.00 0.70 C ATOM 224 CG1 VAL A 325 38.596 1.516 -2.779 1.00 1.36 C ATOM 225 CG2 VAL A 325 39.918 0.054 -1.235 1.00 1.28 C ATOM 0 H VAL A 325 37.992 0.450 1.240 1.00 0.40 H new ATOM 0 HA VAL A 325 39.126 2.633 -0.391 1.00 0.54 H new ATOM 0 HB VAL A 325 37.796 0.094 -1.410 1.00 0.70 H new ATOM 0 HG11 VAL A 325 38.748 0.785 -3.573 1.00 1.36 H new ATOM 0 HG12 VAL A 325 37.634 2.009 -2.919 1.00 1.36 H new ATOM 0 HG13 VAL A 325 39.393 2.259 -2.813 1.00 1.36 H new ATOM 0 HG21 VAL A 325 40.051 -0.656 -2.051 1.00 1.28 H new ATOM 0 HG22 VAL A 325 40.751 0.757 -1.226 1.00 1.28 H new ATOM 0 HG23 VAL A 325 39.887 -0.484 -0.288 1.00 1.28 H new ATOM 235 N THR A 326 36.791 3.316 -1.322 1.00 0.55 N ATOM 236 CA THR A 326 35.490 3.936 -1.517 1.00 0.54 C ATOM 237 C THR A 326 35.237 4.220 -2.994 1.00 0.65 C ATOM 238 O THR A 326 36.104 4.744 -3.694 1.00 0.79 O ATOM 239 CB THR A 326 35.391 5.233 -0.712 1.00 0.60 C ATOM 240 OG1 THR A 326 36.123 6.270 -1.339 1.00 1.26 O ATOM 241 CG2 THR A 326 35.906 5.100 0.705 1.00 1.12 C ATOM 0 H THR A 326 37.516 3.648 -1.958 1.00 0.55 H new ATOM 0 HA THR A 326 34.729 3.240 -1.164 1.00 0.54 H new ATOM 0 HB THR A 326 34.327 5.468 -0.674 1.00 0.60 H new ATOM 0 HG1 THR A 326 36.046 7.091 -0.810 1.00 1.26 H new ATOM 0 HG21 THR A 326 35.807 6.056 1.219 1.00 1.12 H new ATOM 0 HG22 THR A 326 35.327 4.342 1.233 1.00 1.12 H new ATOM 0 HG23 THR A 326 36.956 4.806 0.685 1.00 1.12 H new ATOM 249 N ILE A 327 34.043 3.871 -3.462 1.00 0.65 N ATOM 250 CA ILE A 327 33.674 4.089 -4.856 1.00 0.78 C ATOM 251 C ILE A 327 32.375 4.880 -4.963 1.00 0.77 C ATOM 252 O ILE A 327 31.444 4.673 -4.184 1.00 0.65 O ATOM 253 CB ILE A 327 33.513 2.754 -5.611 1.00 0.87 C ATOM 254 CG1 ILE A 327 34.740 1.865 -5.393 1.00 1.16 C ATOM 255 CG2 ILE A 327 33.293 3.006 -7.095 1.00 1.10 C ATOM 256 CD1 ILE A 327 34.397 0.410 -5.159 1.00 1.56 C ATOM 0 H ILE A 327 33.314 3.436 -2.896 1.00 0.65 H new ATOM 0 HA ILE A 327 34.483 4.660 -5.312 1.00 0.78 H new ATOM 0 HB ILE A 327 32.639 2.236 -5.216 1.00 0.87 H new ATOM 0 HG12 ILE A 327 35.393 1.941 -6.262 1.00 1.16 H new ATOM 0 HG13 ILE A 327 35.303 2.239 -4.538 1.00 1.16 H new ATOM 0 HG21 ILE A 327 33.181 2.054 -7.613 1.00 1.10 H new ATOM 0 HG22 ILE A 327 32.391 3.602 -7.233 1.00 1.10 H new ATOM 0 HG23 ILE A 327 34.149 3.543 -7.504 1.00 1.10 H new ATOM 0 HD11 ILE A 327 35.314 -0.161 -5.012 1.00 1.56 H new ATOM 0 HD12 ILE A 327 33.769 0.322 -4.272 1.00 1.56 H new ATOM 0 HD13 ILE A 327 33.861 0.019 -6.024 1.00 1.56 H new ATOM 268 N GLY A 328 32.319 5.787 -5.933 1.00 0.93 N ATOM 269 CA GLY A 328 31.130 6.596 -6.124 1.00 0.97 C ATOM 270 C GLY A 328 31.354 7.736 -7.098 1.00 0.85 C ATOM 271 O GLY A 328 32.399 7.813 -7.744 1.00 1.00 O ATOM 0 H GLY A 328 33.076 5.976 -6.590 1.00 0.93 H new ATOM 0 HA2 GLY A 328 30.320 5.965 -6.489 1.00 0.97 H new ATOM 0 HA3 GLY A 328 30.811 7.000 -5.163 1.00 0.97 H new TER 275 GLY A 328 END