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 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 10 H1 LYS A 312 25.436 5.049 -4.468 1.00 0.74 H ATOM 11 HA LYS A 312 27.996 5.920 -3.293 1.00 0.61 H ATOM 12 HB2 LYS A 312 25.314 5.514 -1.978 1.00 0.66 H ATOM 13 HB3 LYS A 312 26.812 5.578 -1.061 1.00 0.60 H ATOM 14 HG2 LYS A 312 26.020 7.783 -2.930 1.00 0.97 H ATOM 15 HG3 LYS A 312 25.444 7.719 -1.263 1.00 1.00 H ATOM 16 HD2 LYS A 312 27.830 7.584 -0.528 1.00 1.18 H ATOM 17 HD3 LYS A 312 28.305 7.864 -2.205 1.00 1.26 H ATOM 18 HE2 LYS A 312 26.957 9.979 -2.131 1.00 2.05 H ATOM 19 HE3 LYS A 312 26.757 9.714 -0.400 1.00 2.25 H ATOM 20 HZ1 LYS A 312 28.989 10.080 -0.001 1.00 2.59 H ATOM 21 HZ2 LYS A 312 28.662 11.209 -1.217 1.00 2.64 H ATOM 22 HZ3 LYS A 312 29.450 9.762 -1.598 1.00 2.72 H 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 29 H SER A 313 29.365 4.268 -3.285 1.00 0.55 H ATOM 30 HA SER A 313 28.533 1.731 -2.141 1.00 0.49 H ATOM 31 HB2 SER A 313 29.522 2.022 -4.976 1.00 1.24 H ATOM 32 HB3 SER A 313 29.670 0.506 -4.086 1.00 1.17 H ATOM 33 HG SER A 313 27.712 0.851 -5.432 1.00 1.93 H 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 42 H ILE A 314 29.948 1.798 -0.485 1.00 0.42 H ATOM 43 HA ILE A 314 32.750 2.459 -1.023 1.00 0.37 H ATOM 44 HB ILE A 314 31.858 1.780 1.728 1.00 0.37 H ATOM 45 HG12 ILE A 314 29.994 3.151 1.014 1.00 0.42 H ATOM 46 HG13 ILE A 314 31.029 4.105 2.071 1.00 0.51 H ATOM 47 HG21 ILE A 314 33.342 3.773 2.198 1.00 1.07 H ATOM 48 HG22 ILE A 314 33.738 3.764 0.479 1.00 1.03 H ATOM 49 HG23 ILE A 314 34.128 2.366 1.482 1.00 1.18 H ATOM 50 HD11 ILE A 314 30.200 4.631 -0.613 1.00 1.04 H ATOM 51 HD12 ILE A 314 31.960 4.551 -0.533 1.00 1.16 H ATOM 52 HD13 ILE A 314 31.079 5.668 0.510 1.00 1.15 H 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 64 H ARG A 315 34.437 1.126 -0.053 1.00 0.33 H ATOM 65 HA ARG A 315 33.683 -1.687 0.291 1.00 0.43 H ATOM 66 HB2 ARG A 315 34.690 -0.934 -2.051 1.00 0.84 H ATOM 67 HB3 ARG A 315 36.206 -1.067 -1.172 1.00 0.80 H ATOM 68 HG2 ARG A 315 36.140 -3.198 -1.851 1.00 1.75 H ATOM 69 HG3 ARG A 315 35.028 -3.407 -0.497 1.00 1.72 H ATOM 70 HD2 ARG A 315 33.747 -2.455 -2.949 1.00 1.94 H ATOM 71 HD3 ARG A 315 34.497 -4.043 -3.108 1.00 2.01 H ATOM 72 HE ARG A 315 32.863 -3.764 -0.760 1.00 1.95 H ATOM 73 HH11 ARG A 315 32.878 -4.558 -4.158 1.00 2.86 H ATOM 74 HH12 ARG A 315 31.436 -5.513 -4.069 1.00 3.66 H ATOM 75 HH21 ARG A 315 30.967 -5.020 -0.641 1.00 3.30 H ATOM 76 HH22 ARG A 315 30.351 -5.775 -2.073 1.00 3.80 H 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 85 H ILE A 316 33.958 -1.153 2.543 1.00 0.45 H ATOM 86 HA ILE A 316 36.782 -0.925 3.347 1.00 0.55 H ATOM 87 HB ILE A 316 35.668 -0.217 5.604 1.00 0.71 H ATOM 88 HG12 ILE A 316 33.546 0.510 3.571 1.00 0.48 H ATOM 89 HG13 ILE A 316 33.358 -0.609 4.919 1.00 0.65 H ATOM 90 HG21 ILE A 316 36.980 1.091 3.644 1.00 1.02 H ATOM 91 HG22 ILE A 316 36.409 1.857 5.127 1.00 1.22 H ATOM 92 HG23 ILE A 316 35.453 1.974 3.650 1.00 1.16 H ATOM 93 HD11 ILE A 316 34.281 1.969 5.811 1.00 1.35 H ATOM 94 HD12 ILE A 316 32.869 1.038 6.312 1.00 1.20 H ATOM 95 HD13 ILE A 316 32.776 2.093 4.902 1.00 1.21 H 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 105 H GLN A 317 37.651 -2.555 4.458 1.00 0.58 H ATOM 106 HA GLN A 317 35.876 -4.439 5.845 1.00 0.78 H ATOM 107 HB2 GLN A 317 38.205 -5.277 4.110 1.00 1.35 H ATOM 108 HB3 GLN A 317 37.108 -6.340 4.981 1.00 1.47 H ATOM 109 HG2 GLN A 317 35.765 -6.406 3.232 1.00 1.73 H ATOM 110 HG3 GLN A 317 35.551 -4.658 3.314 1.00 1.63 H ATOM 111 HE21 GLN A 317 38.119 -3.828 2.705 1.00 1.20 H ATOM 112 HE22 GLN A 317 38.472 -4.243 1.066 1.00 1.51 H 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 124 H ARG A 318 36.874 -5.622 7.558 1.00 0.88 H ATOM 125 HA ARG A 318 39.322 -4.336 8.575 1.00 0.88 H ATOM 126 HB2 ARG A 318 38.424 -5.103 10.847 1.00 1.42 H ATOM 127 HB3 ARG A 318 37.610 -3.750 10.072 1.00 1.31 H ATOM 128 HG2 ARG A 318 35.874 -5.297 9.257 1.00 2.19 H ATOM 129 HG3 ARG A 318 36.673 -6.611 10.122 1.00 2.32 H ATOM 130 HD2 ARG A 318 35.915 -5.923 12.131 1.00 2.46 H ATOM 131 HD3 ARG A 318 36.099 -4.216 11.729 1.00 2.49 H ATOM 132 HE ARG A 318 33.951 -5.349 10.277 1.00 2.58 H ATOM 133 HH11 ARG A 318 34.825 -4.274 13.480 1.00 3.21 H ATOM 134 HH12 ARG A 318 33.198 -3.896 13.933 1.00 3.91 H ATOM 135 HH21 ARG A 318 31.809 -4.852 10.871 1.00 3.91 H ATOM 136 HH22 ARG A 318 31.485 -4.225 12.453 1.00 4.26 H 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 141 H GLY A 319 40.992 -5.588 9.270 1.00 1.10 H ATOM 142 HA2 GLY A 319 41.124 -8.107 10.201 1.00 1.30 H ATOM 143 HA3 GLY A 319 40.929 -8.376 8.476 1.00 1.24 H 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 151 HA PRO A 320 45.479 -7.551 10.000 1.00 1.62 H ATOM 152 HB2 PRO A 320 45.686 -10.354 9.005 1.00 1.91 H ATOM 153 HB3 PRO A 320 46.505 -9.580 10.366 1.00 1.98 H ATOM 154 HG2 PRO A 320 44.480 -11.256 10.781 1.00 2.17 H ATOM 155 HG3 PRO A 320 44.666 -9.793 11.765 1.00 2.18 H ATOM 156 HD2 PRO A 320 42.757 -10.354 9.542 1.00 1.69 H ATOM 157 HD3 PRO A 320 42.519 -9.405 11.023 1.00 1.69 H 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 162 H GLY A 321 45.574 -6.110 8.244 1.00 1.30 H ATOM 163 HA2 GLY A 321 46.819 -5.653 6.280 1.00 1.40 H ATOM 164 HA3 GLY A 321 46.614 -7.328 5.791 1.00 1.44 H 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 176 H ARG A 322 44.088 -5.110 6.872 1.00 0.92 H ATOM 177 HA ARG A 322 42.801 -5.442 4.250 1.00 0.89 H ATOM 178 HB2 ARG A 322 41.765 -5.126 7.028 1.00 0.86 H ATOM 179 HB3 ARG A 322 40.794 -4.490 5.707 1.00 1.07 H ATOM 180 HG2 ARG A 322 41.742 -7.335 5.984 1.00 1.94 H ATOM 181 HG3 ARG A 322 40.112 -6.746 6.313 1.00 1.97 H ATOM 182 HD2 ARG A 322 39.576 -6.995 4.173 1.00 2.30 H ATOM 183 HD3 ARG A 322 40.866 -5.887 3.707 1.00 2.28 H ATOM 184 HE ARG A 322 42.020 -7.689 2.942 1.00 2.99 H ATOM 185 HH11 ARG A 322 39.790 -8.800 5.385 1.00 3.23 H ATOM 186 HH12 ARG A 322 40.206 -10.469 5.184 1.00 4.20 H ATOM 187 HH21 ARG A 322 42.568 -9.883 2.675 1.00 4.36 H ATOM 188 HH22 ARG A 322 41.784 -11.084 3.645 1.00 4.63 H 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 194 H ALA A 323 42.234 -3.710 3.031 1.00 0.63 H ATOM 195 HA ALA A 323 43.086 -1.073 4.024 1.00 0.59 H ATOM 196 HB1 ALA A 323 43.625 -0.450 1.830 1.00 1.15 H ATOM 197 HB2 ALA A 323 42.691 -1.773 1.132 1.00 1.29 H ATOM 198 HB3 ALA A 323 44.203 -2.110 1.975 1.00 1.15 H 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 210 H PHE A 324 41.820 0.782 3.453 1.00 0.60 H ATOM 211 HA PHE A 324 38.964 0.139 3.210 1.00 0.40 H ATOM 212 HB2 PHE A 324 40.374 2.558 4.348 1.00 0.74 H ATOM 213 HB3 PHE A 324 38.629 2.453 4.140 1.00 0.62 H ATOM 214 HD1 PHE A 324 38.051 -0.278 4.976 1.00 2.21 H ATOM 215 HD2 PHE A 324 40.751 2.568 6.625 1.00 2.26 H ATOM 216 HE1 PHE A 324 37.855 -1.370 7.172 1.00 2.30 H ATOM 217 HE2 PHE A 324 40.560 1.481 8.824 1.00 2.42 H ATOM 218 HZ PHE A 324 39.111 -0.492 9.099 1.00 1.23 H 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 226 H VAL A 325 38.056 0.472 1.303 1.00 0.42 H ATOM 227 HA VAL A 325 39.114 2.629 -0.409 1.00 0.67 H ATOM 228 HB VAL A 325 37.802 0.102 -1.409 1.00 1.31 H ATOM 229 HG11 VAL A 325 37.588 1.828 -3.008 1.00 2.01 H ATOM 230 HG12 VAL A 325 38.945 0.837 -3.543 1.00 1.96 H ATOM 231 HG13 VAL A 325 39.241 2.381 -2.743 1.00 1.72 H ATOM 232 HG21 VAL A 325 39.985 -0.739 -1.965 1.00 1.90 H ATOM 233 HG22 VAL A 325 39.944 -0.369 -0.242 1.00 1.72 H ATOM 234 HG23 VAL A 325 40.751 0.730 -1.360 1.00 1.85 H 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 242 H THR A 326 37.534 3.582 -1.895 1.00 0.71 H ATOM 243 HA THR A 326 34.745 3.246 -1.164 1.00 0.47 H ATOM 244 HB THR A 326 34.354 5.534 -0.659 1.00 0.94 H ATOM 245 HG1 THR A 326 36.986 5.940 -1.602 1.00 1.76 H ATOM 246 HG21 THR A 326 35.405 5.815 1.340 1.00 1.59 H ATOM 247 HG22 THR A 326 36.970 5.288 0.721 1.00 1.74 H ATOM 248 HG23 THR A 326 35.712 4.101 1.067 1.00 1.65 H 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 257 H ILE A 327 33.394 3.458 -2.856 1.00 0.62 H ATOM 258 HA ILE A 327 34.467 4.651 -5.328 1.00 0.88 H ATOM 259 HB ILE A 327 32.640 2.251 -5.224 1.00 0.99 H ATOM 260 HG12 ILE A 327 35.375 1.919 -6.265 1.00 1.43 H ATOM 261 HG13 ILE A 327 35.287 2.220 -4.532 1.00 1.42 H ATOM 262 HG21 ILE A 327 33.728 3.957 -7.367 1.00 1.54 H ATOM 263 HG22 ILE A 327 32.233 3.023 -7.304 1.00 1.53 H ATOM 264 HG23 ILE A 327 33.760 2.219 -7.668 1.00 1.56 H ATOM 265 HD11 ILE A 327 33.516 0.151 -5.728 1.00 1.93 H ATOM 266 HD12 ILE A 327 34.207 0.249 -4.108 1.00 2.11 H ATOM 267 HD13 ILE A 327 35.224 -0.210 -5.474 1.00 1.91 H 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 272 H GLY A 328 33.092 5.908 -6.524 1.00 1.05 H ATOM 273 HA2 GLY A 328 30.337 5.967 -6.500 1.00 1.22 H ATOM 274 HA3 GLY A 328 30.829 7.005 -5.171 1.00 1.11 H TER 275 GLY A 328 MASTER 81 0 0 0 2 0 0 6 274 1 0 2 END