HEADER VIRAL PROTEIN 27-OCT-05 2ESX TITLE THE STRUCTURE OF THE V3 REGION WITHIN GP120 OF JR-FL HIV-1 TITLE 2 STRAIN (MINIMIZED AVERAGE STRUCTURE) COMPND MOL_ID: 1; COMPND 2 MOLECULE: ENVELOPE POLYPROTEIN GP160; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: V3 OF GP120; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; SOURCE 3 ORGANISM_TAXID: 11676; SOURCE 4 STRAIN: JR-FL; SOURCE 5 GENE: ENV; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-GOLD(DE3)PLYSS; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PM104; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PM4-V3JRFL KEYWDS HIV-1, JR-FL, V3, 447-52D, ANTIBODY, VIRAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR O.ROSEN,M.SHARON,A.O.SAMSON,S.R.QUADT,J.ANGLISTER REVDAT 2 24-FEB-09 2ESX 1 VERSN REVDAT 1 19-SEP-06 2ESX 0 JRNL AUTH O.ROSEN,M.SHARON,S.R.QUADT-AKABAYOV,J.ANGLISTER JRNL TITL MOLECULAR SWITCH FOR ALTERNATIVE CONFORMATIONS OF JRNL TITL 2 THE HIV-1 V3 REGION: IMPLICATIONS FOR PHENOTYPE JRNL TITL 3 CONVERSION. JRNL REF PROC.NATL.ACAD.SCI.USA V. 13 13950 2006 JRNL REFN ISSN 0027-8424 JRNL PMID 16966601 JRNL DOI 10.1073/PNAS.0606312103 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 STRCUTURE IS BASED ON 305 REMARK 3 RESTRAINTS, 25 DIHEDRAL ANGLES AND 2 HYDROGEN BOND REMARK 4 REMARK 4 2ESX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-NOV-05. REMARK 100 THE RCSB ID CODE IS RCSB035052. 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 : NULL REMARK 210 SAMPLE CONTENTS : 0.4MM V3JR-FL-447-52D COMPLEX REMARK 210 U-15N; 0.4MM V3JR-FL-447-52D REMARK 210 COMPLEX U-15N-13C; 0.4MM V3JR- REMARK 210 FL-447-52D COMPLEX U-15N-13C 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, NMRVIEW REMARK 210 5.2.2 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 : 1 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 ARG A 4 -56.26 -134.90 REMARK 500 LYS A 5 179.96 168.18 REMARK 500 GLU A 20 53.25 -92.46 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2ESZ RELATED DB: PDB REMARK 900 ENSEMBLE STRUCTURE DBREF 2ESX A 3 21 UNP P20871 ENV_HV1JR 301 319 SEQRES 1 A 19 THR ARG LYS SER ILE HIS ILE GLY PRO GLY ARG ALA PHE SEQRES 2 A 19 TYR THR THR GLY GLU ILE SHEET 1 A 2 SER A 6 ILE A 7 0 SHEET 2 A 2 THR A 17 THR A 18 -1 O THR A 18 N SER 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 THR A 3 34.997 2.556 10.584 1.00 3.93 N ATOM 2 CA THR A 3 36.067 1.573 10.469 1.00 3.58 C ATOM 3 C THR A 3 35.523 0.271 9.896 1.00 3.32 C ATOM 4 O THR A 3 35.290 -0.692 10.626 1.00 3.84 O ATOM 5 CB THR A 3 36.707 1.319 11.835 1.00 4.27 C ATOM 6 OG1 THR A 3 35.747 0.828 12.754 1.00 4.68 O ATOM 7 CG2 THR A 3 37.335 2.554 12.442 1.00 4.93 C ATOM 8 H1 THR A 3 34.478 2.604 11.414 1.00 4.34 H ATOM 9 HA THR A 3 36.811 1.969 9.796 1.00 3.43 H ATOM 10 HB THR A 3 37.482 0.574 11.724 1.00 4.44 H ATOM 11 HG1 THR A 3 35.122 1.525 12.967 1.00 4.94 H ATOM 12 HG21 THR A 3 36.662 3.392 12.332 1.00 5.36 H ATOM 13 HG22 THR A 3 38.265 2.771 11.936 1.00 5.22 H ATOM 14 HG23 THR A 3 37.527 2.382 13.490 1.00 5.09 H ATOM 15 N ARG A 4 35.306 0.255 8.584 1.00 2.99 N ATOM 16 CA ARG A 4 34.769 -0.922 7.918 1.00 3.28 C ATOM 17 C ARG A 4 35.535 -1.233 6.630 1.00 2.74 C ATOM 18 O ARG A 4 36.056 -2.336 6.465 1.00 2.85 O ATOM 19 CB ARG A 4 33.264 -0.715 7.667 1.00 4.04 C ATOM 20 CG ARG A 4 32.831 -0.634 6.207 1.00 4.34 C ATOM 21 CD ARG A 4 32.690 0.811 5.748 1.00 4.60 C ATOM 22 NE ARG A 4 31.428 1.042 5.050 1.00 5.44 N ATOM 23 CZ ARG A 4 31.004 2.244 4.664 1.00 6.23 C ATOM 24 NH1 ARG A 4 31.735 3.324 4.911 1.00 6.40 N ATOM 25 NH2 ARG A 4 29.846 2.366 4.030 1.00 7.12 N ATOM 26 H ARG A 4 35.497 1.057 8.057 1.00 2.94 H ATOM 27 HA ARG A 4 34.889 -1.755 8.590 1.00 3.78 H ATOM 28 HB2 ARG A 4 32.727 -1.536 8.123 1.00 4.44 H ATOM 29 HB3 ARG A 4 32.970 0.209 8.154 1.00 4.50 H ATOM 30 HG2 ARG A 4 33.556 -1.133 5.586 1.00 4.71 H ATOM 31 HG3 ARG A 4 31.877 -1.126 6.106 1.00 4.54 H ATOM 32 HD2 ARG A 4 32.732 1.458 6.616 1.00 4.63 H ATOM 33 HD3 ARG A 4 33.508 1.045 5.080 1.00 4.57 H ATOM 34 HE ARG A 4 30.867 0.262 4.856 1.00 5.63 H ATOM 35 HH11 ARG A 4 32.609 3.239 5.389 1.00 5.93 H ATOM 36 HH12 ARG A 4 31.411 4.224 4.619 1.00 7.17 H ATOM 37 HH21 ARG A 4 29.291 1.556 3.841 1.00 7.25 H ATOM 38 HH22 ARG A 4 29.527 3.269 3.740 1.00 7.79 H ATOM 39 N LYS A 5 35.602 -0.260 5.723 1.00 2.65 N ATOM 40 CA LYS A 5 36.308 -0.442 4.453 1.00 2.27 C ATOM 41 C LYS A 5 35.995 0.695 3.484 1.00 2.02 C ATOM 42 O LYS A 5 35.234 1.608 3.802 1.00 2.31 O ATOM 43 CB LYS A 5 35.931 -1.784 3.812 1.00 2.46 C ATOM 44 CG LYS A 5 37.086 -2.769 3.739 1.00 2.72 C ATOM 45 CD LYS A 5 36.967 -3.673 2.522 1.00 2.97 C ATOM 46 CE LYS A 5 38.293 -4.337 2.189 1.00 3.59 C ATOM 47 NZ LYS A 5 38.522 -5.561 3.004 1.00 4.32 N ATOM 48 H LYS A 5 35.170 0.598 5.910 1.00 3.15 H ATOM 49 HA LYS A 5 37.367 -0.439 4.661 1.00 2.39 H ATOM 50 HB2 LYS A 5 35.138 -2.236 4.389 1.00 2.92 H ATOM 51 HB3 LYS A 5 35.575 -1.605 2.808 1.00 2.50 H ATOM 52 HG2 LYS A 5 38.016 -2.216 3.674 1.00 2.85 H ATOM 53 HG3 LYS A 5 37.082 -3.381 4.634 1.00 3.28 H ATOM 54 HD2 LYS A 5 36.234 -4.439 2.726 1.00 3.33 H ATOM 55 HD3 LYS A 5 36.648 -3.082 1.677 1.00 3.03 H ATOM 56 HE2 LYS A 5 38.294 -4.606 1.144 1.00 3.88 H ATOM 57 HE3 LYS A 5 39.091 -3.634 2.379 1.00 3.79 H ATOM 58 HZ1 LYS A 5 39.392 -6.039 2.694 1.00 4.63 H ATOM 59 HZ2 LYS A 5 37.723 -6.217 2.896 1.00 4.55 H ATOM 60 HZ3 LYS A 5 38.616 -5.310 4.009 1.00 4.74 H ATOM 61 N SER A 6 36.589 0.625 2.297 1.00 1.83 N ATOM 62 CA SER A 6 36.379 1.638 1.270 1.00 1.77 C ATOM 63 C SER A 6 36.490 1.021 -0.120 1.00 1.35 C ATOM 64 O SER A 6 37.542 1.085 -0.756 1.00 1.41 O ATOM 65 CB SER A 6 37.397 2.771 1.422 1.00 2.25 C ATOM 66 OG SER A 6 36.879 3.818 2.224 1.00 2.84 O ATOM 67 H SER A 6 37.183 -0.131 2.105 1.00 2.01 H ATOM 68 HA SER A 6 35.384 2.039 1.396 1.00 2.05 H ATOM 69 HB2 SER A 6 38.292 2.387 1.888 1.00 2.57 H ATOM 70 HB3 SER A 6 37.640 3.167 0.447 1.00 2.53 H ATOM 71 HG SER A 6 37.447 4.589 2.150 1.00 3.11 H ATOM 72 N ILE A 7 35.401 0.415 -0.581 1.00 1.45 N ATOM 73 CA ILE A 7 35.381 -0.223 -1.892 1.00 1.61 C ATOM 74 C ILE A 7 34.670 0.643 -2.923 1.00 1.99 C ATOM 75 O ILE A 7 33.511 1.018 -2.747 1.00 2.55 O ATOM 76 CB ILE A 7 34.705 -1.608 -1.832 1.00 2.16 C ATOM 77 CG1 ILE A 7 35.362 -2.472 -0.753 1.00 2.13 C ATOM 78 CG2 ILE A 7 34.779 -2.298 -3.187 1.00 2.64 C ATOM 79 CD1 ILE A 7 36.855 -2.639 -0.938 1.00 2.37 C ATOM 80 H ILE A 7 34.594 0.390 -0.025 1.00 1.76 H ATOM 81 HA ILE A 7 36.401 -0.360 -2.208 1.00 1.45 H ATOM 82 HB ILE A 7 33.664 -1.465 -1.585 1.00 2.51 H ATOM 83 HG12 ILE A 7 35.197 -2.019 0.212 1.00 2.22 H ATOM 84 HG13 ILE A 7 34.914 -3.455 -0.766 1.00 2.53 H ATOM 85 HG21 ILE A 7 35.747 -2.117 -3.630 1.00 3.03 H ATOM 86 HG22 ILE A 7 34.008 -1.905 -3.833 1.00 2.82 H ATOM 87 HG23 ILE A 7 34.634 -3.360 -3.058 1.00 3.00 H ATOM 88 HD11 ILE A 7 37.148 -3.630 -0.623 1.00 2.86 H ATOM 89 HD12 ILE A 7 37.375 -1.903 -0.343 1.00 2.64 H ATOM 90 HD13 ILE A 7 37.106 -2.503 -1.979 1.00 2.64 H ATOM 91 N HIS A 8 35.380 0.953 -4.003 1.00 1.91 N ATOM 92 CA HIS A 8 34.825 1.773 -5.075 1.00 2.41 C ATOM 93 C HIS A 8 34.848 1.018 -6.401 1.00 2.64 C ATOM 94 O HIS A 8 35.634 1.333 -7.295 1.00 2.57 O ATOM 95 CB HIS A 8 35.608 3.082 -5.203 1.00 2.47 C ATOM 96 CG HIS A 8 34.993 4.222 -4.451 1.00 2.86 C ATOM 97 ND1 HIS A 8 34.788 5.467 -5.007 1.00 3.36 N ATOM 98 CD2 HIS A 8 34.536 4.300 -3.179 1.00 3.40 C ATOM 99 CE1 HIS A 8 34.232 6.262 -4.109 1.00 3.92 C ATOM 100 NE2 HIS A 8 34.068 5.578 -2.993 1.00 3.97 N ATOM 101 H HIS A 8 36.301 0.618 -4.082 1.00 1.65 H ATOM 102 HA HIS A 8 33.800 2.000 -4.822 1.00 2.82 H ATOM 103 HB2 HIS A 8 36.607 2.934 -4.822 1.00 2.41 H ATOM 104 HB3 HIS A 8 35.662 3.361 -6.245 1.00 2.81 H ATOM 105 HD1 HIS A 8 35.016 5.730 -5.923 1.00 3.62 H ATOM 106 HD2 HIS A 8 34.538 3.505 -2.446 1.00 3.71 H ATOM 107 HE1 HIS A 8 33.958 7.295 -4.264 1.00 4.54 H ATOM 108 HE2 HIS A 8 33.749 5.950 -2.144 1.00 4.57 H ATOM 109 N ILE A 9 33.981 0.017 -6.519 1.00 3.12 N ATOM 110 CA ILE A 9 33.901 -0.786 -7.733 1.00 3.52 C ATOM 111 C ILE A 9 32.727 -0.353 -8.604 1.00 4.12 C ATOM 112 O ILE A 9 31.635 -0.083 -8.102 1.00 4.45 O ATOM 113 CB ILE A 9 33.757 -2.285 -7.408 1.00 3.76 C ATOM 114 CG1 ILE A 9 34.813 -2.713 -6.387 1.00 3.43 C ATOM 115 CG2 ILE A 9 33.872 -3.117 -8.676 1.00 4.20 C ATOM 116 CD1 ILE A 9 34.463 -3.993 -5.658 1.00 3.55 C ATOM 117 H ILE A 9 33.382 -0.187 -5.772 1.00 3.31 H ATOM 118 HA ILE A 9 34.818 -0.645 -8.287 1.00 3.37 H ATOM 119 HB ILE A 9 32.775 -2.446 -6.989 1.00 4.17 H ATOM 120 HG12 ILE A 9 35.753 -2.869 -6.895 1.00 3.46 H ATOM 121 HG13 ILE A 9 34.931 -1.932 -5.651 1.00 3.65 H ATOM 122 HG21 ILE A 9 33.647 -2.500 -9.534 1.00 4.63 H ATOM 123 HG22 ILE A 9 33.173 -3.939 -8.632 1.00 4.41 H ATOM 124 HG23 ILE A 9 34.877 -3.503 -8.764 1.00 4.29 H ATOM 125 HD11 ILE A 9 33.480 -3.900 -5.222 1.00 3.89 H ATOM 126 HD12 ILE A 9 35.188 -4.172 -4.878 1.00 3.67 H ATOM 127 HD13 ILE A 9 34.471 -4.818 -6.355 1.00 3.78 H ATOM 128 N GLY A 10 32.958 -0.291 -9.911 1.00 4.39 N ATOM 129 CA GLY A 10 31.910 0.107 -10.833 1.00 5.01 C ATOM 130 C GLY A 10 31.666 -0.932 -11.911 1.00 5.51 C ATOM 131 O GLY A 10 30.883 -1.862 -11.712 1.00 5.69 O ATOM 132 H GLY A 10 33.848 -0.519 -10.253 1.00 4.25 H ATOM 133 HA2 GLY A 10 30.995 0.256 -10.278 1.00 5.21 H ATOM 134 HA3 GLY A 10 32.191 1.038 -11.301 1.00 5.05 H ATOM 135 N PRO A 11 32.328 -0.804 -13.074 1.00 5.89 N ATOM 136 CA PRO A 11 32.168 -1.753 -14.181 1.00 6.45 C ATOM 137 C PRO A 11 32.446 -3.191 -13.755 1.00 6.38 C ATOM 138 O PRO A 11 31.966 -4.138 -14.377 1.00 6.84 O ATOM 139 CB PRO A 11 33.207 -1.291 -15.207 1.00 6.82 C ATOM 140 CG PRO A 11 33.448 0.144 -14.888 1.00 6.62 C ATOM 141 CD PRO A 11 33.283 0.270 -13.400 1.00 5.96 C ATOM 142 HA PRO A 11 31.181 -1.694 -14.612 1.00 6.83 H ATOM 143 HB2 PRO A 11 34.108 -1.877 -15.100 1.00 6.90 H ATOM 144 HB3 PRO A 11 32.810 -1.411 -16.204 1.00 7.27 H ATOM 145 HG2 PRO A 11 34.451 0.421 -15.179 1.00 6.70 H ATOM 146 HG3 PRO A 11 32.724 0.761 -15.399 1.00 7.01 H ATOM 147 HD2 PRO A 11 34.227 0.113 -12.900 1.00 5.61 H ATOM 148 HD3 PRO A 11 32.876 1.237 -13.146 1.00 6.07 H ATOM 149 N GLY A 12 33.226 -3.345 -12.689 1.00 6.03 N ATOM 150 CA GLY A 12 33.557 -4.669 -12.195 1.00 6.12 C ATOM 151 C GLY A 12 35.018 -5.024 -12.403 1.00 5.97 C ATOM 152 O GLY A 12 35.409 -6.181 -12.249 1.00 6.46 O ATOM 153 H GLY A 12 33.579 -2.553 -12.235 1.00 5.88 H ATOM 154 HA2 GLY A 12 33.335 -4.712 -11.139 1.00 6.42 H ATOM 155 HA3 GLY A 12 32.946 -5.396 -12.710 1.00 6.33 H ATOM 156 N ARG A 13 35.828 -4.028 -12.755 1.00 5.53 N ATOM 157 CA ARG A 13 37.253 -4.247 -12.985 1.00 5.65 C ATOM 158 C ARG A 13 38.098 -3.499 -11.956 1.00 5.06 C ATOM 159 O ARG A 13 39.227 -3.895 -11.663 1.00 5.25 O ATOM 160 CB ARG A 13 37.635 -3.801 -14.397 1.00 6.39 C ATOM 161 CG ARG A 13 37.027 -4.662 -15.493 1.00 6.83 C ATOM 162 CD ARG A 13 37.071 -3.964 -16.844 1.00 7.57 C ATOM 163 NE ARG A 13 37.718 -4.785 -17.864 1.00 7.97 N ATOM 164 CZ ARG A 13 39.034 -4.966 -17.945 1.00 8.60 C ATOM 165 NH1 ARG A 13 39.845 -4.390 -17.066 1.00 8.90 N ATOM 166 NH2 ARG A 13 39.542 -5.725 -18.907 1.00 9.16 N ATOM 167 H ARG A 13 35.461 -3.127 -12.865 1.00 5.31 H ATOM 168 HA ARG A 13 37.444 -5.305 -12.888 1.00 5.91 H ATOM 169 HB2 ARG A 13 37.304 -2.784 -14.543 1.00 6.72 H ATOM 170 HB3 ARG A 13 38.710 -3.838 -14.495 1.00 6.64 H ATOM 171 HG2 ARG A 13 37.581 -5.587 -15.560 1.00 6.88 H ATOM 172 HG3 ARG A 13 35.999 -4.875 -15.240 1.00 6.91 H ATOM 173 HD2 ARG A 13 36.059 -3.751 -17.157 1.00 7.85 H ATOM 174 HD3 ARG A 13 37.617 -3.038 -16.740 1.00 7.82 H ATOM 175 HE ARG A 13 37.142 -5.224 -18.525 1.00 7.96 H ATOM 176 HH11 ARG A 13 39.470 -3.817 -16.338 1.00 8.66 H ATOM 177 HH12 ARG A 13 40.833 -4.530 -17.132 1.00 9.52 H ATOM 178 HH21 ARG A 13 38.936 -6.162 -19.571 1.00 9.13 H ATOM 179 HH22 ARG A 13 40.531 -5.860 -18.967 1.00 9.74 H ATOM 180 N ALA A 14 37.549 -2.416 -11.412 1.00 4.51 N ATOM 181 CA ALA A 14 38.258 -1.617 -10.420 1.00 4.01 C ATOM 182 C ALA A 14 37.978 -2.116 -9.006 1.00 3.67 C ATOM 183 O ALA A 14 37.000 -1.711 -8.377 1.00 3.60 O ATOM 184 CB ALA A 14 37.869 -0.151 -10.551 1.00 3.74 C ATOM 185 H ALA A 14 36.648 -2.147 -11.686 1.00 4.56 H ATOM 186 HA ALA A 14 39.317 -1.702 -10.618 1.00 4.27 H ATOM 187 HB1 ALA A 14 36.906 0.008 -10.088 1.00 3.96 H ATOM 188 HB2 ALA A 14 37.814 0.115 -11.596 1.00 3.75 H ATOM 189 HB3 ALA A 14 38.610 0.463 -10.061 1.00 3.79 H ATOM 190 N PHE A 15 38.843 -2.996 -8.512 1.00 3.66 N ATOM 191 CA PHE A 15 38.690 -3.550 -7.172 1.00 3.44 C ATOM 192 C PHE A 15 39.594 -2.826 -6.179 1.00 3.12 C ATOM 193 O PHE A 15 40.664 -3.320 -5.823 1.00 3.52 O ATOM 194 CB PHE A 15 39.013 -5.046 -7.175 1.00 4.05 C ATOM 195 CG PHE A 15 38.172 -5.844 -6.221 1.00 4.14 C ATOM 196 CD1 PHE A 15 37.970 -5.406 -4.921 1.00 3.72 C ATOM 197 CD2 PHE A 15 37.584 -7.033 -6.622 1.00 4.84 C ATOM 198 CE1 PHE A 15 37.197 -6.139 -4.041 1.00 4.04 C ATOM 199 CE2 PHE A 15 36.810 -7.770 -5.746 1.00 5.13 C ATOM 200 CZ PHE A 15 36.616 -7.323 -4.454 1.00 4.75 C ATOM 201 H PHE A 15 39.603 -3.279 -9.062 1.00 3.91 H ATOM 202 HA PHE A 15 37.663 -3.413 -6.871 1.00 3.22 H ATOM 203 HB2 PHE A 15 38.852 -5.439 -8.168 1.00 4.50 H ATOM 204 HB3 PHE A 15 40.049 -5.184 -6.903 1.00 4.18 H ATOM 205 HD1 PHE A 15 38.423 -4.481 -4.598 1.00 3.28 H ATOM 206 HD2 PHE A 15 37.735 -7.384 -7.633 1.00 5.25 H ATOM 207 HE1 PHE A 15 37.047 -5.787 -3.031 1.00 3.87 H ATOM 208 HE2 PHE A 15 36.357 -8.695 -6.072 1.00 5.74 H ATOM 209 HZ PHE A 15 36.011 -7.897 -3.768 1.00 5.11 H ATOM 210 N TYR A 16 39.158 -1.651 -5.735 1.00 2.59 N ATOM 211 CA TYR A 16 39.930 -0.859 -4.785 1.00 2.48 C ATOM 212 C TYR A 16 39.560 -1.215 -3.349 1.00 2.22 C ATOM 213 O TYR A 16 38.474 -0.874 -2.875 1.00 1.82 O ATOM 214 CB TYR A 16 39.702 0.634 -5.027 1.00 2.40 C ATOM 215 CG TYR A 16 40.525 1.193 -6.166 1.00 3.03 C ATOM 216 CD1 TYR A 16 40.526 0.581 -7.413 1.00 3.24 C ATOM 217 CD2 TYR A 16 41.301 2.332 -5.993 1.00 3.77 C ATOM 218 CE1 TYR A 16 41.277 1.089 -8.456 1.00 3.84 C ATOM 219 CE2 TYR A 16 42.054 2.846 -7.032 1.00 4.44 C ATOM 220 CZ TYR A 16 42.039 2.221 -8.260 1.00 4.36 C ATOM 221 OH TYR A 16 42.788 2.729 -9.297 1.00 5.05 O ATOM 222 H TYR A 16 38.298 -1.308 -6.056 1.00 2.44 H ATOM 223 HA TYR A 16 40.975 -1.083 -4.940 1.00 2.92 H ATOM 224 HB2 TYR A 16 38.657 0.799 -5.261 1.00 2.11 H ATOM 225 HB3 TYR A 16 39.962 1.181 -4.128 1.00 2.50 H ATOM 226 HD1 TYR A 16 39.927 -0.305 -7.563 1.00 3.20 H ATOM 227 HD2 TYR A 16 41.311 2.820 -5.029 1.00 3.99 H ATOM 228 HE1 TYR A 16 41.264 0.599 -9.418 1.00 4.11 H ATOM 229 HE2 TYR A 16 42.651 3.733 -6.878 1.00 5.16 H ATOM 230 HH TYR A 16 42.289 2.664 -10.114 1.00 5.24 H ATOM 231 N THR A 17 40.473 -1.903 -2.664 1.00 2.65 N ATOM 232 CA THR A 17 40.254 -2.310 -1.279 1.00 2.64 C ATOM 233 C THR A 17 41.246 -1.622 -0.347 1.00 3.04 C ATOM 234 O THR A 17 42.404 -2.027 -0.244 1.00 3.67 O ATOM 235 CB THR A 17 40.371 -3.831 -1.145 1.00 3.09 C ATOM 236 OG1 THR A 17 41.728 -4.231 -1.089 1.00 3.72 O ATOM 237 CG2 THR A 17 39.717 -4.586 -2.282 1.00 3.16 C ATOM 238 H THR A 17 41.316 -2.141 -3.102 1.00 3.08 H ATOM 239 HA THR A 17 39.259 -2.013 -0.999 1.00 2.27 H ATOM 240 HB THR A 17 39.888 -4.137 -0.227 1.00 3.12 H ATOM 241 HG1 THR A 17 41.843 -4.878 -0.390 1.00 4.00 H ATOM 242 HG21 THR A 17 38.725 -4.194 -2.451 1.00 3.36 H ATOM 243 HG22 THR A 17 39.651 -5.634 -2.029 1.00 3.36 H ATOM 244 HG23 THR A 17 40.307 -4.469 -3.179 1.00 3.36 H ATOM 245 N THR A 18 40.782 -0.575 0.329 1.00 2.86 N ATOM 246 CA THR A 18 41.626 0.175 1.253 1.00 3.43 C ATOM 247 C THR A 18 41.101 0.065 2.681 1.00 3.52 C ATOM 248 O THR A 18 39.899 0.178 2.922 1.00 3.23 O ATOM 249 CB THR A 18 41.694 1.644 0.834 1.00 3.55 C ATOM 250 OG1 THR A 18 40.402 2.225 0.829 1.00 3.50 O ATOM 251 CG2 THR A 18 42.295 1.847 -0.540 1.00 3.69 C ATOM 252 H THR A 18 39.850 -0.299 0.202 1.00 2.47 H ATOM 253 HA THR A 18 42.618 -0.248 1.213 1.00 3.92 H ATOM 254 HB THR A 18 42.305 2.182 1.545 1.00 4.00 H ATOM 255 HG1 THR A 18 39.883 1.845 0.116 1.00 3.55 H ATOM 256 HG21 THR A 18 41.779 1.223 -1.254 1.00 3.81 H ATOM 257 HG22 THR A 18 43.341 1.580 -0.518 1.00 3.88 H ATOM 258 HG23 THR A 18 42.194 2.883 -0.828 1.00 3.99 H ATOM 259 N GLY A 19 42.012 -0.157 3.624 1.00 4.12 N ATOM 260 CA GLY A 19 41.623 -0.278 5.017 1.00 4.40 C ATOM 261 C GLY A 19 40.980 0.986 5.553 1.00 3.89 C ATOM 262 O GLY A 19 41.459 2.090 5.298 1.00 3.85 O ATOM 263 H GLY A 19 42.955 -0.238 3.372 1.00 4.45 H ATOM 264 HA2 GLY A 19 40.922 -1.094 5.114 1.00 4.82 H ATOM 265 HA3 GLY A 19 42.501 -0.499 5.606 1.00 4.85 H ATOM 266 N GLU A 20 39.891 0.823 6.297 1.00 3.85 N ATOM 267 CA GLU A 20 39.180 1.961 6.870 1.00 3.66 C ATOM 268 C GLU A 20 39.687 2.264 8.279 1.00 3.35 C ATOM 269 O GLU A 20 38.909 2.345 9.229 1.00 3.65 O ATOM 270 CB GLU A 20 37.671 1.687 6.890 1.00 4.11 C ATOM 271 CG GLU A 20 36.865 2.631 6.008 1.00 4.91 C ATOM 272 CD GLU A 20 37.254 4.087 6.185 1.00 5.70 C ATOM 273 OE1 GLU A 20 38.184 4.542 5.486 1.00 6.10 O ATOM 274 OE2 GLU A 20 36.629 4.773 7.020 1.00 6.21 O ATOM 275 H GLU A 20 39.557 -0.083 6.466 1.00 4.19 H ATOM 276 HA GLU A 20 39.373 2.818 6.242 1.00 3.94 H ATOM 277 HB2 GLU A 20 37.501 0.676 6.543 1.00 4.42 H ATOM 278 HB3 GLU A 20 37.305 1.780 7.906 1.00 4.02 H ATOM 279 HG2 GLU A 20 37.023 2.358 4.975 1.00 5.27 H ATOM 280 HG3 GLU A 20 35.817 2.520 6.252 1.00 4.97 H ATOM 281 N ILE A 21 40.998 2.431 8.406 1.00 3.34 N ATOM 282 CA ILE A 21 41.606 2.727 9.696 1.00 3.52 C ATOM 283 C ILE A 21 41.677 4.231 9.933 1.00 3.46 C ATOM 284 O ILE A 21 42.654 4.883 9.564 1.00 3.82 O ATOM 285 CB ILE A 21 43.024 2.133 9.802 1.00 4.37 C ATOM 286 CG1 ILE A 21 43.025 0.675 9.341 1.00 4.93 C ATOM 287 CG2 ILE A 21 43.538 2.243 11.230 1.00 4.94 C ATOM 288 CD1 ILE A 21 42.073 -0.206 10.121 1.00 5.80 C ATOM 289 H ILE A 21 41.569 2.356 7.613 1.00 3.62 H ATOM 290 HA ILE A 21 40.992 2.280 10.464 1.00 3.69 H ATOM 291 HB ILE A 21 43.679 2.706 9.164 1.00 4.65 H ATOM 292 HG12 ILE A 21 42.739 0.632 8.301 1.00 5.03 H ATOM 293 HG13 ILE A 21 44.021 0.270 9.453 1.00 5.09 H ATOM 294 HG21 ILE A 21 44.009 3.205 11.370 1.00 5.23 H ATOM 295 HG22 ILE A 21 44.258 1.460 11.414 1.00 5.17 H ATOM 296 HG23 ILE A 21 42.713 2.143 11.918 1.00 5.24 H ATOM 297 HD11 ILE A 21 41.067 0.172 10.018 1.00 6.18 H ATOM 298 HD12 ILE A 21 42.354 -0.205 11.164 1.00 6.11 H ATOM 299 HD13 ILE A 21 42.120 -1.215 9.737 1.00 6.08 H TER 300 ILE A 21 MASTER 77 0 0 0 2 0 0 6 299 1 0 2 END