USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 hydrogens (0 hets) 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.936 K(o=-0.94,f=-2.2!) USER MOD Single : A 12 MET CE :methyl 143:sc= -0.0645 (180deg=-2.44!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.833 -0.234 -2.306 1.00 72.00 N ATOM 2 CA GLY A 1 1.726 -1.579 -2.840 1.00 35.22 C ATOM 3 C GLY A 1 2.817 -2.496 -2.324 1.00 73.40 C ATOM 4 O GLY A 1 3.470 -3.193 -3.100 1.00 52.24 O ATOM 0 H1 GLY A 1 1.065 0.354 -2.689 1.00 72.00 H new ATOM 0 H2 GLY A 1 1.761 -0.265 -1.269 1.00 72.00 H new ATOM 0 H3 GLY A 1 2.750 0.175 -2.577 1.00 72.00 H new ATOM 0 HA2 GLY A 1 0.753 -1.994 -2.578 1.00 35.22 H new ATOM 0 HA3 GLY A 1 1.773 -1.539 -3.928 1.00 35.22 H new ATOM 8 N ALA A 2 3.016 -2.496 -1.010 1.00 51.20 N ATOM 9 CA ALA A 2 4.035 -3.334 -0.392 1.00 23.34 C ATOM 10 C ALA A 2 3.404 -4.393 0.506 1.00 65.40 C ATOM 11 O ALA A 2 3.963 -5.474 0.694 1.00 52.13 O ATOM 12 CB ALA A 2 5.011 -2.479 0.403 1.00 21.21 C ATOM 0 H ALA A 2 2.485 -1.925 -0.353 1.00 51.20 H new ATOM 0 HA ALA A 2 4.580 -3.845 -1.186 1.00 23.34 H new ATOM 0 HB1 ALA A 2 5.767 -3.118 0.859 1.00 21.21 H new ATOM 0 HB2 ALA A 2 5.494 -1.764 -0.263 1.00 21.21 H new ATOM 0 HB3 ALA A 2 4.472 -1.941 1.183 1.00 21.21 H new ATOM 18 N ALA A 3 2.238 -4.076 1.059 1.00 44.23 N ATOM 19 CA ALA A 3 1.531 -5.001 1.936 1.00 45.13 C ATOM 20 C ALA A 3 0.820 -6.084 1.132 1.00 70.10 C ATOM 21 O ALA A 3 0.620 -7.200 1.615 1.00 50.52 O ATOM 22 CB ALA A 3 0.537 -4.247 2.806 1.00 74.41 C ATOM 0 H ALA A 3 1.763 -3.185 0.915 1.00 44.23 H new ATOM 0 HA ALA A 3 2.265 -5.486 2.580 1.00 45.13 H new ATOM 0 HB1 ALA A 3 0.016 -4.950 3.456 1.00 74.41 H new ATOM 0 HB2 ALA A 3 1.068 -3.515 3.415 1.00 74.41 H new ATOM 0 HB3 ALA A 3 -0.186 -3.735 2.172 1.00 74.41 H new ATOM 28 N LEU A 4 0.439 -5.749 -0.096 1.00 21.02 N ATOM 29 CA LEU A 4 -0.252 -6.694 -0.967 1.00 45.51 C ATOM 30 C LEU A 4 0.745 -7.505 -1.789 1.00 51.32 C ATOM 31 O LEU A 4 0.396 -8.535 -2.364 1.00 34.55 O ATOM 32 CB LEU A 4 -1.212 -5.951 -1.897 1.00 55.01 C ATOM 33 CG LEU A 4 -0.594 -4.854 -2.764 1.00 41.04 C ATOM 34 CD1 LEU A 4 -0.339 -5.367 -4.173 1.00 74.22 C ATOM 35 CD2 LEU A 4 -1.494 -3.628 -2.796 1.00 55.30 C ATOM 0 H LEU A 4 0.597 -4.831 -0.511 1.00 21.02 H new ATOM 0 HA LEU A 4 -0.821 -7.380 -0.340 1.00 45.51 H new ATOM 0 HB2 LEU A 4 -1.687 -6.680 -2.553 1.00 55.01 H new ATOM 0 HB3 LEU A 4 -2.001 -5.506 -1.291 1.00 55.01 H new ATOM 0 HG LEU A 4 0.362 -4.567 -2.325 1.00 41.04 H new ATOM 0 HD11 LEU A 4 0.101 -4.572 -4.775 1.00 74.22 H new ATOM 0 HD12 LEU A 4 0.346 -6.214 -4.133 1.00 74.22 H new ATOM 0 HD13 LEU A 4 -1.281 -5.683 -4.621 1.00 74.22 H new ATOM 0 HD21 LEU A 4 -1.038 -2.858 -3.418 1.00 55.30 H new ATOM 0 HD22 LEU A 4 -2.465 -3.900 -3.210 1.00 55.30 H new ATOM 0 HD23 LEU A 4 -1.625 -3.246 -1.783 1.00 55.30 H new ATOM 47 N GLN A 5 1.986 -7.033 -1.839 1.00 4.34 N ATOM 48 CA GLN A 5 3.033 -7.716 -2.589 1.00 44.42 C ATOM 49 C GLN A 5 3.473 -8.990 -1.875 1.00 14.41 C ATOM 50 O GLN A 5 4.099 -9.864 -2.474 1.00 72.13 O ATOM 51 CB GLN A 5 4.234 -6.789 -2.789 1.00 60.10 C ATOM 52 CG GLN A 5 4.836 -6.866 -4.183 1.00 3.33 C ATOM 53 CD GLN A 5 6.088 -7.719 -4.231 1.00 45.02 C ATOM 54 OE1 GLN A 5 7.087 -7.415 -3.577 1.00 54.35 O ATOM 55 NE2 GLN A 5 6.042 -8.795 -5.008 1.00 2.10 N ATOM 0 H GLN A 5 2.291 -6.181 -1.369 1.00 4.34 H new ATOM 0 HA GLN A 5 2.627 -7.989 -3.563 1.00 44.42 H new ATOM 0 HB2 GLN A 5 3.927 -5.762 -2.591 1.00 60.10 H new ATOM 0 HB3 GLN A 5 5.001 -7.039 -2.056 1.00 60.10 H new ATOM 0 HG2 GLN A 5 4.096 -7.274 -4.872 1.00 3.33 H new ATOM 0 HG3 GLN A 5 5.073 -5.860 -4.529 1.00 3.33 H new ATOM 0 HE21 GLN A 5 5.194 -9.009 -5.532 1.00 2.10 H new ATOM 0 HE22 GLN A 5 6.855 -9.407 -5.080 1.00 2.10 H new ATOM 64 N ILE A 6 3.141 -9.087 -0.592 1.00 73.01 N ATOM 65 CA ILE A 6 3.501 -10.255 0.203 1.00 55.50 C ATOM 66 C ILE A 6 2.550 -11.416 -0.065 1.00 33.23 C ATOM 67 O ILE A 6 2.957 -12.502 -0.478 1.00 23.12 O ATOM 68 CB ILE A 6 3.491 -9.935 1.709 1.00 12.54 C ATOM 69 CG1 ILE A 6 4.855 -9.397 2.148 1.00 54.13 C ATOM 70 CG2 ILE A 6 3.121 -11.173 2.512 1.00 70.24 C ATOM 71 CD1 ILE A 6 4.767 -8.313 3.200 1.00 63.44 C ATOM 0 H ILE A 6 2.624 -8.372 -0.081 1.00 73.01 H new ATOM 0 HA ILE A 6 4.511 -10.540 -0.093 1.00 55.50 H new ATOM 0 HB ILE A 6 2.741 -9.167 1.896 1.00 12.54 H new ATOM 0 HG12 ILE A 6 5.454 -10.221 2.536 1.00 54.13 H new ATOM 0 HG13 ILE A 6 5.379 -9.005 1.277 1.00 54.13 H new ATOM 0 HG21 ILE A 6 3.118 -10.930 3.575 1.00 70.24 H new ATOM 0 HG22 ILE A 6 2.130 -11.516 2.216 1.00 70.24 H new ATOM 0 HG23 ILE A 6 3.849 -11.961 2.322 1.00 70.24 H new ATOM 0 HD11 ILE A 6 5.771 -7.979 3.463 1.00 63.44 H new ATOM 0 HD12 ILE A 6 4.196 -7.471 2.808 1.00 63.44 H new ATOM 0 HD13 ILE A 6 4.271 -8.707 4.087 1.00 63.44 H new ATOM 83 N PRO A 7 1.250 -11.184 0.174 1.00 63.31 N ATOM 84 CA PRO A 7 0.213 -12.199 -0.037 1.00 4.22 C ATOM 85 C PRO A 7 -0.011 -12.500 -1.515 1.00 31.13 C ATOM 86 O PRO A 7 -0.600 -13.522 -1.868 1.00 32.03 O ATOM 87 CB PRO A 7 -1.037 -11.561 0.575 1.00 45.13 C ATOM 88 CG PRO A 7 -0.790 -10.094 0.497 1.00 42.24 C ATOM 89 CD PRO A 7 0.693 -9.914 0.667 1.00 2.42 C ATOM 0 HA PRO A 7 0.482 -13.156 0.410 1.00 4.22 H new ATOM 0 HB2 PRO A 7 -1.935 -11.841 0.024 1.00 45.13 H new ATOM 0 HB3 PRO A 7 -1.182 -11.884 1.606 1.00 45.13 H new ATOM 0 HG2 PRO A 7 -1.125 -9.692 -0.459 1.00 42.24 H new ATOM 0 HG3 PRO A 7 -1.339 -9.564 1.275 1.00 42.24 H new ATOM 0 HD2 PRO A 7 1.063 -9.064 0.094 1.00 2.42 H new ATOM 0 HD3 PRO A 7 0.959 -9.736 1.709 1.00 2.42 H new ATOM 97 N PHE A 8 0.462 -11.605 -2.375 1.00 5.31 N ATOM 98 CA PHE A 8 0.313 -11.775 -3.815 1.00 52.04 C ATOM 99 C PHE A 8 1.193 -12.914 -4.323 1.00 12.41 C ATOM 100 O PHE A 8 0.835 -13.614 -5.270 1.00 5.24 O ATOM 101 CB PHE A 8 0.669 -10.477 -4.543 1.00 73.04 C ATOM 102 CG PHE A 8 0.709 -10.620 -6.038 1.00 42.20 C ATOM 103 CD1 PHE A 8 -0.302 -11.285 -6.711 1.00 75.53 C ATOM 104 CD2 PHE A 8 1.759 -10.088 -6.770 1.00 14.12 C ATOM 105 CE1 PHE A 8 -0.267 -11.419 -8.086 1.00 50.14 C ATOM 106 CE2 PHE A 8 1.799 -10.218 -8.145 1.00 43.24 C ATOM 107 CZ PHE A 8 0.784 -10.883 -8.804 1.00 64.45 C ATOM 0 H PHE A 8 0.952 -10.754 -2.100 1.00 5.31 H new ATOM 0 HA PHE A 8 -0.728 -12.025 -4.020 1.00 52.04 H new ATOM 0 HB2 PHE A 8 -0.059 -9.710 -4.279 1.00 73.04 H new ATOM 0 HB3 PHE A 8 1.641 -10.128 -4.193 1.00 73.04 H new ATOM 0 HD1 PHE A 8 -1.128 -11.704 -6.155 1.00 75.53 H new ATOM 0 HD2 PHE A 8 2.555 -9.566 -6.260 1.00 14.12 H new ATOM 0 HE1 PHE A 8 -1.061 -11.942 -8.599 1.00 50.14 H new ATOM 0 HE2 PHE A 8 2.623 -9.800 -8.704 1.00 43.24 H new ATOM 0 HZ PHE A 8 0.812 -10.984 -9.879 1.00 64.45 H new ATOM 117 N ALA A 9 2.346 -13.091 -3.686 1.00 34.51 N ATOM 118 CA ALA A 9 3.276 -14.145 -4.071 1.00 24.11 C ATOM 119 C ALA A 9 2.774 -15.513 -3.621 1.00 1.20 C ATOM 120 O ALA A 9 3.026 -16.523 -4.277 1.00 33.22 O ATOM 121 CB ALA A 9 4.655 -13.870 -3.489 1.00 42.44 C ATOM 0 H ALA A 9 2.658 -12.518 -2.902 1.00 34.51 H new ATOM 0 HA ALA A 9 3.347 -14.153 -5.159 1.00 24.11 H new ATOM 0 HB1 ALA A 9 5.340 -14.665 -3.784 1.00 42.44 H new ATOM 0 HB2 ALA A 9 5.024 -12.915 -3.864 1.00 42.44 H new ATOM 0 HB3 ALA A 9 4.590 -13.832 -2.402 1.00 42.44 H new ATOM 127 N MET A 10 2.064 -15.537 -2.498 1.00 75.01 N ATOM 128 CA MET A 10 1.526 -16.782 -1.961 1.00 53.33 C ATOM 129 C MET A 10 0.180 -17.112 -2.598 1.00 55.34 C ATOM 130 O MET A 10 -0.161 -18.280 -2.780 1.00 23.42 O ATOM 131 CB MET A 10 1.374 -16.683 -0.442 1.00 73.42 C ATOM 132 CG MET A 10 2.655 -16.986 0.318 1.00 60.24 C ATOM 133 SD MET A 10 3.051 -15.723 1.542 1.00 64.30 S ATOM 134 CE MET A 10 3.134 -16.712 3.033 1.00 14.24 C ATOM 0 H MET A 10 1.848 -14.709 -1.942 1.00 75.01 H new ATOM 0 HA MET A 10 2.226 -17.583 -2.198 1.00 53.33 H new ATOM 0 HB2 MET A 10 1.037 -15.679 -0.184 1.00 73.42 H new ATOM 0 HB3 MET A 10 0.596 -17.374 -0.117 1.00 73.42 H new ATOM 0 HG2 MET A 10 2.558 -17.951 0.816 1.00 60.24 H new ATOM 0 HG3 MET A 10 3.480 -17.073 -0.389 1.00 60.24 H new ATOM 0 HE1 MET A 10 3.372 -16.071 3.882 1.00 14.24 H new ATOM 0 HE2 MET A 10 2.172 -17.197 3.202 1.00 14.24 H new ATOM 0 HE3 MET A 10 3.909 -17.471 2.924 1.00 14.24 H new ATOM 144 N GLN A 11 -0.581 -16.075 -2.935 1.00 0.11 N ATOM 145 CA GLN A 11 -1.890 -16.256 -3.551 1.00 32.44 C ATOM 146 C GLN A 11 -1.765 -16.953 -4.902 1.00 5.05 C ATOM 147 O GLN A 11 -2.694 -17.618 -5.356 1.00 75.43 O ATOM 148 CB GLN A 11 -2.588 -14.906 -3.723 1.00 21.03 C ATOM 149 CG GLN A 11 -3.938 -15.003 -4.415 1.00 44.54 C ATOM 150 CD GLN A 11 -3.833 -14.852 -5.920 1.00 53.02 C ATOM 151 OE1 GLN A 11 -2.964 -14.142 -6.426 1.00 4.01 O ATOM 152 NE2 GLN A 11 -4.722 -15.521 -6.645 1.00 62.44 N ATOM 0 H GLN A 11 -0.313 -15.101 -2.792 1.00 0.11 H new ATOM 0 HA GLN A 11 -2.489 -16.885 -2.892 1.00 32.44 H new ATOM 0 HB2 GLN A 11 -2.724 -14.449 -2.743 1.00 21.03 H new ATOM 0 HB3 GLN A 11 -1.941 -14.243 -4.297 1.00 21.03 H new ATOM 0 HG2 GLN A 11 -4.394 -15.965 -4.181 1.00 44.54 H new ATOM 0 HG3 GLN A 11 -4.600 -14.232 -4.021 1.00 44.54 H new ATOM 0 HE21 GLN A 11 -5.425 -16.098 -6.184 1.00 62.44 H new ATOM 0 HE22 GLN A 11 -4.701 -15.458 -7.663 1.00 62.44 H new ATOM 161 N MET A 12 -0.609 -16.795 -5.538 1.00 43.41 N ATOM 162 CA MET A 12 -0.362 -17.410 -6.837 1.00 43.52 C ATOM 163 C MET A 12 0.294 -18.777 -6.675 1.00 74.44 C ATOM 164 O MET A 12 0.188 -19.634 -7.553 1.00 4.03 O ATOM 165 CB MET A 12 0.526 -16.504 -7.694 1.00 34.04 C ATOM 166 CG MET A 12 -0.257 -15.578 -8.610 1.00 43.24 C ATOM 167 SD MET A 12 0.793 -14.747 -9.819 1.00 31.43 S ATOM 168 CE MET A 12 -0.401 -13.692 -10.636 1.00 12.54 C ATOM 0 H MET A 12 0.171 -16.247 -5.175 1.00 43.41 H new ATOM 0 HA MET A 12 -1.322 -17.544 -7.336 1.00 43.52 H new ATOM 0 HB2 MET A 12 1.159 -15.905 -7.039 1.00 34.04 H new ATOM 0 HB3 MET A 12 1.189 -17.124 -8.298 1.00 34.04 H new ATOM 0 HG2 MET A 12 -1.022 -16.152 -9.133 1.00 43.24 H new ATOM 0 HG3 MET A 12 -0.774 -14.830 -8.009 1.00 43.24 H new ATOM 0 HE1 MET A 12 0.064 -12.737 -10.881 1.00 12.54 H new ATOM 0 HE2 MET A 12 -0.745 -14.173 -11.552 1.00 12.54 H new ATOM 0 HE3 MET A 12 -1.250 -13.523 -9.974 1.00 12.54 H new ATOM 178 N ALA A 13 0.970 -18.975 -5.549 1.00 21.03 N ATOM 179 CA ALA A 13 1.641 -20.239 -5.272 1.00 33.30 C ATOM 180 C ALA A 13 0.643 -21.392 -5.227 1.00 11.44 C ATOM 181 O ALA A 13 0.938 -22.499 -5.676 1.00 22.34 O ATOM 182 CB ALA A 13 2.410 -20.153 -3.962 1.00 42.13 C ATOM 0 H ALA A 13 1.068 -18.276 -4.813 1.00 21.03 H new ATOM 0 HA ALA A 13 2.345 -20.433 -6.081 1.00 33.30 H new ATOM 0 HB1 ALA A 13 2.906 -21.104 -3.768 1.00 42.13 H new ATOM 0 HB2 ALA A 13 3.157 -19.362 -4.030 1.00 42.13 H new ATOM 0 HB3 ALA A 13 1.719 -19.932 -3.148 1.00 42.13 H new ATOM 188 N TYR A 14 -0.538 -21.124 -4.681 1.00 53.23 N ATOM 189 CA TYR A 14 -1.579 -22.140 -4.574 1.00 42.34 C ATOM 190 C TYR A 14 -2.496 -22.110 -5.793 1.00 14.02 C ATOM 191 O TYR A 14 -3.051 -23.134 -6.191 1.00 72.32 O ATOM 192 CB TYR A 14 -2.398 -21.929 -3.300 1.00 2.31 C ATOM 193 CG TYR A 14 -3.667 -21.137 -3.520 1.00 10.11 C ATOM 194 CD1 TYR A 14 -3.623 -19.767 -3.751 1.00 33.35 C ATOM 195 CD2 TYR A 14 -4.910 -21.758 -3.496 1.00 43.32 C ATOM 196 CE1 TYR A 14 -4.780 -19.039 -3.951 1.00 72.54 C ATOM 197 CE2 TYR A 14 -6.072 -21.038 -3.698 1.00 24.24 C ATOM 198 CZ TYR A 14 -6.002 -19.680 -3.924 1.00 42.55 C ATOM 199 OH TYR A 14 -7.157 -18.959 -4.124 1.00 50.00 O ATOM 0 H TYR A 14 -0.799 -20.212 -4.306 1.00 53.23 H new ATOM 0 HA TYR A 14 -1.096 -23.116 -4.529 1.00 42.34 H new ATOM 0 HB2 TYR A 14 -2.655 -22.901 -2.878 1.00 2.31 H new ATOM 0 HB3 TYR A 14 -1.782 -21.414 -2.563 1.00 2.31 H new ATOM 0 HD1 TYR A 14 -2.668 -19.263 -3.775 1.00 33.35 H new ATOM 0 HD2 TYR A 14 -4.969 -22.821 -3.316 1.00 43.32 H new ATOM 0 HE1 TYR A 14 -4.729 -17.975 -4.127 1.00 72.54 H new ATOM 0 HE2 TYR A 14 -7.030 -21.537 -3.679 1.00 24.24 H new ATOM 0 HH TYR A 14 -7.930 -19.559 -4.075 1.00 50.00 H new ATOM 209 N ARG A 15 -2.651 -20.928 -6.381 1.00 4.04 N ATOM 210 CA ARG A 15 -3.501 -20.763 -7.553 1.00 42.03 C ATOM 211 C ARG A 15 -3.051 -21.683 -8.685 1.00 10.23 C ATOM 212 O ARG A 15 -3.826 -21.998 -9.588 1.00 31.22 O ATOM 213 CB ARG A 15 -3.479 -19.308 -8.025 1.00 45.02 C ATOM 214 CG ARG A 15 -4.858 -18.678 -8.123 1.00 74.34 C ATOM 215 CD ARG A 15 -4.982 -17.798 -9.357 1.00 54.20 C ATOM 216 NE ARG A 15 -5.800 -18.421 -10.394 1.00 54.32 N ATOM 217 CZ ARG A 15 -5.802 -18.028 -11.663 1.00 75.02 C ATOM 218 NH1 ARG A 15 -5.034 -17.019 -12.050 1.00 23.33 N ATOM 219 NH2 ARG A 15 -6.574 -18.645 -12.549 1.00 34.14 N ATOM 0 H ARG A 15 -2.199 -20.070 -6.064 1.00 4.04 H new ATOM 0 HA ARG A 15 -4.520 -21.031 -7.273 1.00 42.03 H new ATOM 0 HB2 ARG A 15 -2.869 -18.721 -7.338 1.00 45.02 H new ATOM 0 HB3 ARG A 15 -2.996 -19.259 -9.001 1.00 45.02 H new ATOM 0 HG2 ARG A 15 -5.615 -19.461 -8.156 1.00 74.34 H new ATOM 0 HG3 ARG A 15 -5.052 -18.084 -7.230 1.00 74.34 H new ATOM 0 HD2 ARG A 15 -5.420 -16.840 -9.077 1.00 54.20 H new ATOM 0 HD3 ARG A 15 -3.989 -17.590 -9.755 1.00 54.20 H new ATOM 0 HE ARG A 15 -6.403 -19.200 -10.130 1.00 54.32 H new ATOM 0 HH11 ARG A 15 -4.439 -16.542 -11.373 1.00 23.33 H new ATOM 0 HH12 ARG A 15 -5.038 -16.720 -13.025 1.00 23.33 H new ATOM 0 HH21 ARG A 15 -7.167 -19.422 -12.256 1.00 34.14 H new ATOM 0 HH22 ARG A 15 -6.575 -18.342 -13.523 1.00 34.14 H new ATOM 233 N PHE A 16 -1.794 -22.109 -8.629 1.00 64.21 N ATOM 234 CA PHE A 16 -1.240 -22.991 -9.650 1.00 22.54 C ATOM 235 C PHE A 16 -2.143 -24.201 -9.871 1.00 60.22 C ATOM 236 O PHE A 16 -1.666 -25.328 -10.002 1.00 13.13 O ATOM 237 CB PHE A 16 0.162 -23.454 -9.248 1.00 21.34 C ATOM 238 CG PHE A 16 1.162 -22.337 -9.166 1.00 41.44 C ATOM 239 CD1 PHE A 16 0.974 -21.167 -9.885 1.00 33.11 C ATOM 240 CD2 PHE A 16 2.291 -22.456 -8.372 1.00 0.22 C ATOM 241 CE1 PHE A 16 1.892 -20.136 -9.812 1.00 72.42 C ATOM 242 CE2 PHE A 16 3.212 -21.428 -8.295 1.00 23.43 C ATOM 243 CZ PHE A 16 3.013 -20.268 -9.017 1.00 1.13 C ATOM 0 H PHE A 16 -1.140 -21.858 -7.888 1.00 64.21 H new ATOM 0 HA PHE A 16 -1.177 -22.431 -10.583 1.00 22.54 H new ATOM 0 HB2 PHE A 16 0.107 -23.954 -8.281 1.00 21.34 H new ATOM 0 HB3 PHE A 16 0.513 -24.193 -9.969 1.00 21.34 H new ATOM 0 HD1 PHE A 16 0.100 -21.060 -10.510 1.00 33.11 H new ATOM 0 HD2 PHE A 16 2.453 -23.362 -7.807 1.00 0.22 H new ATOM 0 HE1 PHE A 16 1.733 -19.229 -10.376 1.00 72.42 H new ATOM 0 HE2 PHE A 16 4.087 -21.532 -7.670 1.00 23.43 H new ATOM 0 HZ PHE A 16 3.733 -19.465 -8.960 1.00 1.13 H new TER 253 PHE A 16