USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ -174:sc= 0 (180deg=-0.0339) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.0818 X(o=0.082,f=0) USER MOD Single : A 12 MET CE :methyl -161:sc=-0.00948 (180deg=-0.416) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.604 -1.185 -1.684 1.00 60.25 N ATOM 2 CA GLY A 1 1.332 -1.822 -2.766 1.00 42.13 C ATOM 3 C GLY A 1 2.391 -2.783 -2.265 1.00 64.52 C ATOM 4 O GLY A 1 2.561 -3.872 -2.814 1.00 51.31 O ATOM 0 H1 GLY A 1 -0.174 -0.617 -2.076 1.00 60.25 H new ATOM 0 H2 GLY A 1 0.216 -1.913 -1.051 1.00 60.25 H new ATOM 0 H3 GLY A 1 1.248 -0.568 -1.149 1.00 60.25 H new ATOM 0 HA2 GLY A 1 0.631 -2.359 -3.405 1.00 42.13 H new ATOM 0 HA3 GLY A 1 1.803 -1.057 -3.383 1.00 42.13 H new ATOM 8 N ALA A 2 3.107 -2.381 -1.220 1.00 43.24 N ATOM 9 CA ALA A 2 4.155 -3.215 -0.645 1.00 42.22 C ATOM 10 C ALA A 2 3.565 -4.294 0.256 1.00 62.43 C ATOM 11 O ALA A 2 4.126 -5.382 0.387 1.00 43.34 O ATOM 12 CB ALA A 2 5.144 -2.359 0.132 1.00 42.41 C ATOM 0 H ALA A 2 2.980 -1.482 -0.754 1.00 43.24 H new ATOM 0 HA ALA A 2 4.682 -3.708 -1.462 1.00 42.22 H new ATOM 0 HB1 ALA A 2 5.921 -2.995 0.556 1.00 42.41 H new ATOM 0 HB2 ALA A 2 5.598 -1.629 -0.538 1.00 42.41 H new ATOM 0 HB3 ALA A 2 4.622 -1.839 0.936 1.00 42.41 H new ATOM 18 N ALA A 3 2.431 -3.986 0.875 1.00 34.44 N ATOM 19 CA ALA A 3 1.764 -4.931 1.763 1.00 22.20 C ATOM 20 C ALA A 3 1.044 -6.016 0.969 1.00 13.33 C ATOM 21 O ALA A 3 0.823 -7.121 1.467 1.00 43.23 O ATOM 22 CB ALA A 3 0.786 -4.202 2.672 1.00 51.42 C ATOM 0 H ALA A 3 1.954 -3.089 0.778 1.00 34.44 H new ATOM 0 HA ALA A 3 2.524 -5.412 2.378 1.00 22.20 H new ATOM 0 HB1 ALA A 3 0.296 -4.920 3.329 1.00 51.42 H new ATOM 0 HB2 ALA A 3 1.325 -3.469 3.273 1.00 51.42 H new ATOM 0 HB3 ALA A 3 0.036 -3.694 2.066 1.00 51.42 H new ATOM 28 N LEU A 4 0.678 -5.693 -0.267 1.00 20.55 N ATOM 29 CA LEU A 4 -0.019 -6.641 -1.130 1.00 0.33 C ATOM 30 C LEU A 4 0.972 -7.478 -1.931 1.00 63.32 C ATOM 31 O LEU A 4 0.613 -8.512 -2.493 1.00 72.34 O ATOM 32 CB LEU A 4 -0.961 -5.898 -2.079 1.00 32.22 C ATOM 33 CG LEU A 4 -2.355 -5.586 -1.533 1.00 2.33 C ATOM 34 CD1 LEU A 4 -2.687 -4.115 -1.728 1.00 10.53 C ATOM 35 CD2 LEU A 4 -3.400 -6.464 -2.204 1.00 72.14 C ATOM 0 H LEU A 4 0.852 -4.783 -0.694 1.00 20.55 H new ATOM 0 HA LEU A 4 -0.603 -7.310 -0.498 1.00 0.33 H new ATOM 0 HB2 LEU A 4 -0.487 -4.960 -2.368 1.00 32.22 H new ATOM 0 HB3 LEU A 4 -1.073 -6.491 -2.986 1.00 32.22 H new ATOM 0 HG LEU A 4 -2.362 -5.801 -0.464 1.00 2.33 H new ATOM 0 HD11 LEU A 4 -3.683 -3.911 -1.334 1.00 10.53 H new ATOM 0 HD12 LEU A 4 -1.955 -3.504 -1.200 1.00 10.53 H new ATOM 0 HD13 LEU A 4 -2.661 -3.874 -2.791 1.00 10.53 H new ATOM 0 HD21 LEU A 4 -4.386 -6.228 -1.803 1.00 72.14 H new ATOM 0 HD22 LEU A 4 -3.392 -6.282 -3.279 1.00 72.14 H new ATOM 0 HD23 LEU A 4 -3.172 -7.512 -2.012 1.00 72.14 H new ATOM 47 N GLN A 5 2.221 -7.025 -1.977 1.00 30.22 N ATOM 48 CA GLN A 5 3.264 -7.734 -2.708 1.00 62.32 C ATOM 49 C GLN A 5 3.678 -9.004 -1.972 1.00 73.42 C ATOM 50 O GLN A 5 4.296 -9.897 -2.554 1.00 12.23 O ATOM 51 CB GLN A 5 4.480 -6.829 -2.910 1.00 44.21 C ATOM 52 CG GLN A 5 5.205 -7.067 -4.225 1.00 73.12 C ATOM 53 CD GLN A 5 6.564 -6.398 -4.272 1.00 63.22 C ATOM 54 OE1 GLN A 5 6.669 -5.173 -4.212 1.00 14.22 O ATOM 55 NE2 GLN A 5 7.616 -7.202 -4.380 1.00 42.53 N ATOM 0 H GLN A 5 2.535 -6.171 -1.517 1.00 30.22 H new ATOM 0 HA GLN A 5 2.863 -8.015 -3.682 1.00 62.32 H new ATOM 0 HB2 GLN A 5 4.159 -5.788 -2.865 1.00 44.21 H new ATOM 0 HB3 GLN A 5 5.178 -6.983 -2.087 1.00 44.21 H new ATOM 0 HG2 GLN A 5 5.327 -8.139 -4.379 1.00 73.12 H new ATOM 0 HG3 GLN A 5 4.592 -6.694 -5.046 1.00 73.12 H new ATOM 0 HE21 GLN A 5 7.483 -8.212 -4.427 1.00 42.53 H new ATOM 0 HE22 GLN A 5 8.557 -6.809 -4.416 1.00 42.53 H new ATOM 64 N ILE A 6 3.333 -9.079 -0.691 1.00 42.31 N ATOM 65 CA ILE A 6 3.668 -10.240 0.123 1.00 23.14 C ATOM 66 C ILE A 6 2.702 -11.391 -0.136 1.00 12.33 C ATOM 67 O ILE A 6 3.096 -12.488 -0.530 1.00 72.42 O ATOM 68 CB ILE A 6 3.651 -9.898 1.625 1.00 21.41 C ATOM 69 CG1 ILE A 6 5.020 -9.376 2.067 1.00 33.33 C ATOM 70 CG2 ILE A 6 3.255 -11.119 2.442 1.00 71.44 C ATOM 71 CD1 ILE A 6 5.018 -7.907 2.428 1.00 22.31 C ATOM 0 H ILE A 6 2.822 -8.349 -0.195 1.00 42.31 H new ATOM 0 HA ILE A 6 4.675 -10.544 -0.161 1.00 23.14 H new ATOM 0 HB ILE A 6 2.912 -9.115 1.796 1.00 21.41 H new ATOM 0 HG12 ILE A 6 5.360 -9.953 2.927 1.00 33.33 H new ATOM 0 HG13 ILE A 6 5.740 -9.544 1.266 1.00 33.33 H new ATOM 0 HG21 ILE A 6 3.248 -10.861 3.501 1.00 71.44 H new ATOM 0 HG22 ILE A 6 2.261 -11.451 2.142 1.00 71.44 H new ATOM 0 HG23 ILE A 6 3.973 -11.921 2.269 1.00 71.44 H new ATOM 0 HD11 ILE A 6 6.020 -7.606 2.732 1.00 22.31 H new ATOM 0 HD12 ILE A 6 4.709 -7.320 1.563 1.00 22.31 H new ATOM 0 HD13 ILE A 6 4.323 -7.735 3.250 1.00 22.31 H new ATOM 83 N PRO A 7 1.404 -11.135 0.089 1.00 63.51 N ATOM 84 CA PRO A 7 0.353 -12.137 -0.116 1.00 45.11 C ATOM 85 C PRO A 7 0.136 -12.456 -1.591 1.00 43.44 C ATOM 86 O PRO A 7 -0.466 -13.473 -1.935 1.00 25.31 O ATOM 87 CB PRO A 7 -0.891 -11.471 0.476 1.00 32.20 C ATOM 88 CG PRO A 7 -0.621 -10.009 0.379 1.00 33.34 C ATOM 89 CD PRO A 7 0.863 -9.849 0.560 1.00 60.53 C ATOM 0 HA PRO A 7 0.604 -13.092 0.347 1.00 45.11 H new ATOM 0 HB2 PRO A 7 -1.789 -11.745 -0.078 1.00 32.20 H new ATOM 0 HB3 PRO A 7 -1.049 -11.777 1.510 1.00 32.20 H new ATOM 0 HG2 PRO A 7 -0.941 -9.616 -0.586 1.00 33.34 H new ATOM 0 HG3 PRO A 7 -1.169 -9.459 1.144 1.00 33.34 H new ATOM 0 HD2 PRO A 7 1.251 -9.013 -0.021 1.00 60.53 H new ATOM 0 HD3 PRO A 7 1.123 -9.661 1.602 1.00 60.53 H new ATOM 97 N PHE A 8 0.630 -11.580 -2.460 1.00 43.32 N ATOM 98 CA PHE A 8 0.490 -11.768 -3.899 1.00 54.04 C ATOM 99 C PHE A 8 1.297 -12.974 -4.372 1.00 13.24 C ATOM 100 O PHE A 8 0.904 -13.669 -5.308 1.00 34.12 O ATOM 101 CB PHE A 8 0.944 -10.512 -4.646 1.00 74.12 C ATOM 102 CG PHE A 8 0.997 -10.688 -6.137 1.00 4.31 C ATOM 103 CD1 PHE A 8 -0.059 -11.272 -6.817 1.00 40.55 C ATOM 104 CD2 PHE A 8 2.104 -10.268 -6.858 1.00 31.43 C ATOM 105 CE1 PHE A 8 -0.012 -11.435 -8.189 1.00 45.00 C ATOM 106 CE2 PHE A 8 2.157 -10.429 -8.230 1.00 12.24 C ATOM 107 CZ PHE A 8 1.097 -11.012 -8.896 1.00 61.01 C ATOM 0 H PHE A 8 1.131 -10.733 -2.192 1.00 43.32 H new ATOM 0 HA PHE A 8 -0.563 -11.950 -4.115 1.00 54.04 H new ATOM 0 HB2 PHE A 8 0.266 -9.693 -4.409 1.00 74.12 H new ATOM 0 HB3 PHE A 8 1.932 -10.222 -4.287 1.00 74.12 H new ATOM 0 HD1 PHE A 8 -0.929 -11.604 -6.269 1.00 40.55 H new ATOM 0 HD2 PHE A 8 2.935 -9.810 -6.342 1.00 31.43 H new ATOM 0 HE1 PHE A 8 -0.841 -11.893 -8.708 1.00 45.00 H new ATOM 0 HE2 PHE A 8 3.026 -10.099 -8.780 1.00 12.24 H new ATOM 0 HZ PHE A 8 1.135 -11.137 -9.968 1.00 61.01 H new ATOM 117 N ALA A 9 2.428 -13.215 -3.717 1.00 13.54 N ATOM 118 CA ALA A 9 3.290 -14.336 -4.068 1.00 32.24 C ATOM 119 C ALA A 9 2.697 -15.656 -3.586 1.00 10.01 C ATOM 120 O ALA A 9 2.914 -16.703 -4.195 1.00 34.23 O ATOM 121 CB ALA A 9 4.681 -14.136 -3.484 1.00 15.22 C ATOM 0 H ALA A 9 2.768 -12.648 -2.940 1.00 13.54 H new ATOM 0 HA ALA A 9 3.367 -14.377 -5.155 1.00 32.24 H new ATOM 0 HB1 ALA A 9 5.314 -14.981 -3.754 1.00 15.22 H new ATOM 0 HB2 ALA A 9 5.113 -13.217 -3.880 1.00 15.22 H new ATOM 0 HB3 ALA A 9 4.613 -14.066 -2.398 1.00 15.22 H new ATOM 127 N MET A 10 1.949 -15.598 -2.489 1.00 51.10 N ATOM 128 CA MET A 10 1.325 -16.790 -1.926 1.00 55.33 C ATOM 129 C MET A 10 -0.023 -17.061 -2.588 1.00 21.32 C ATOM 130 O MET A 10 -0.451 -18.210 -2.695 1.00 24.20 O ATOM 131 CB MET A 10 1.141 -16.631 -0.416 1.00 4.32 C ATOM 132 CG MET A 10 2.429 -16.805 0.374 1.00 54.40 C ATOM 133 SD MET A 10 2.868 -15.333 1.319 1.00 34.33 S ATOM 134 CE MET A 10 4.508 -15.774 1.889 1.00 54.21 C ATOM 0 H MET A 10 1.760 -14.739 -1.972 1.00 51.10 H new ATOM 0 HA MET A 10 1.982 -17.639 -2.117 1.00 55.33 H new ATOM 0 HB2 MET A 10 0.729 -15.643 -0.210 1.00 4.32 H new ATOM 0 HB3 MET A 10 0.410 -17.361 -0.068 1.00 4.32 H new ATOM 0 HG2 MET A 10 2.322 -17.650 1.054 1.00 54.40 H new ATOM 0 HG3 MET A 10 3.241 -17.048 -0.311 1.00 54.40 H new ATOM 0 HE1 MET A 10 4.915 -14.961 2.490 1.00 54.21 H new ATOM 0 HE2 MET A 10 4.452 -16.679 2.493 1.00 54.21 H new ATOM 0 HE3 MET A 10 5.156 -15.950 1.031 1.00 54.21 H new ATOM 144 N GLN A 11 -0.686 -15.997 -3.029 1.00 21.13 N ATOM 145 CA GLN A 11 -1.985 -16.122 -3.679 1.00 32.45 C ATOM 146 C GLN A 11 -1.860 -16.860 -5.007 1.00 74.53 C ATOM 147 O GLN A 11 -2.812 -17.488 -5.471 1.00 62.13 O ATOM 148 CB GLN A 11 -2.601 -14.741 -3.905 1.00 11.40 C ATOM 149 CG GLN A 11 -3.878 -14.771 -4.730 1.00 22.44 C ATOM 150 CD GLN A 11 -3.673 -14.260 -6.142 1.00 1.11 C ATOM 151 OE1 GLN A 11 -3.500 -13.061 -6.361 1.00 53.42 O ATOM 152 NE2 GLN A 11 -3.691 -15.169 -7.109 1.00 65.25 N ATOM 0 H GLN A 11 -0.345 -15.039 -2.948 1.00 21.13 H new ATOM 0 HA GLN A 11 -2.637 -16.699 -3.024 1.00 32.45 H new ATOM 0 HB2 GLN A 11 -2.814 -14.285 -2.938 1.00 11.40 H new ATOM 0 HB3 GLN A 11 -1.871 -14.104 -4.404 1.00 11.40 H new ATOM 0 HG2 GLN A 11 -4.257 -15.792 -4.769 1.00 22.44 H new ATOM 0 HG3 GLN A 11 -4.639 -14.167 -4.236 1.00 22.44 H new ATOM 0 HE21 GLN A 11 -3.838 -16.152 -6.882 1.00 65.25 H new ATOM 0 HE22 GLN A 11 -3.558 -14.884 -8.079 1.00 65.25 H new ATOM 161 N MET A 12 -0.681 -16.780 -5.615 1.00 30.13 N ATOM 162 CA MET A 12 -0.432 -17.442 -6.890 1.00 52.43 C ATOM 163 C MET A 12 0.145 -18.837 -6.675 1.00 73.25 C ATOM 164 O MET A 12 0.019 -19.710 -7.534 1.00 42.32 O ATOM 165 CB MET A 12 0.525 -16.607 -7.744 1.00 30.23 C ATOM 166 CG MET A 12 -0.132 -15.395 -8.384 1.00 64.14 C ATOM 167 SD MET A 12 0.521 -15.039 -10.027 1.00 73.23 S ATOM 168 CE MET A 12 2.282 -15.054 -9.703 1.00 21.33 C ATOM 0 H MET A 12 0.117 -16.263 -5.245 1.00 30.13 H new ATOM 0 HA MET A 12 -1.384 -17.539 -7.413 1.00 52.43 H new ATOM 0 HB2 MET A 12 1.356 -16.274 -7.123 1.00 30.23 H new ATOM 0 HB3 MET A 12 0.945 -17.238 -8.527 1.00 30.23 H new ATOM 0 HG2 MET A 12 -1.207 -15.563 -8.453 1.00 64.14 H new ATOM 0 HG3 MET A 12 0.014 -14.526 -7.743 1.00 64.14 H new ATOM 0 HE1 MET A 12 2.804 -14.533 -10.505 1.00 21.33 H new ATOM 0 HE2 MET A 12 2.482 -14.554 -8.755 1.00 21.33 H new ATOM 0 HE3 MET A 12 2.634 -16.084 -9.651 1.00 21.33 H new ATOM 178 N ALA A 13 0.777 -19.041 -5.524 1.00 42.55 N ATOM 179 CA ALA A 13 1.372 -20.331 -5.197 1.00 14.51 C ATOM 180 C ALA A 13 0.313 -21.427 -5.151 1.00 12.01 C ATOM 181 O ALA A 13 0.561 -22.560 -5.563 1.00 73.40 O ATOM 182 CB ALA A 13 2.109 -20.250 -3.868 1.00 52.14 C ATOM 0 H ALA A 13 0.890 -18.329 -4.802 1.00 42.55 H new ATOM 0 HA ALA A 13 2.086 -20.584 -5.981 1.00 14.51 H new ATOM 0 HB1 ALA A 13 2.548 -21.220 -3.636 1.00 52.14 H new ATOM 0 HB2 ALA A 13 2.898 -19.501 -3.935 1.00 52.14 H new ATOM 0 HB3 ALA A 13 1.409 -19.971 -3.080 1.00 52.14 H new ATOM 188 N TYR A 14 -0.867 -21.083 -4.647 1.00 1.23 N ATOM 189 CA TYR A 14 -1.963 -22.039 -4.544 1.00 24.21 C ATOM 190 C TYR A 14 -2.844 -21.994 -5.788 1.00 50.43 C ATOM 191 O TYR A 14 -3.442 -22.998 -6.177 1.00 4.45 O ATOM 192 CB TYR A 14 -2.803 -21.751 -3.299 1.00 35.40 C ATOM 193 CG TYR A 14 -4.022 -20.899 -3.575 1.00 23.33 C ATOM 194 CD1 TYR A 14 -3.898 -19.541 -3.838 1.00 41.42 C ATOM 195 CD2 TYR A 14 -5.296 -21.452 -3.571 1.00 32.31 C ATOM 196 CE1 TYR A 14 -5.008 -18.758 -4.090 1.00 50.20 C ATOM 197 CE2 TYR A 14 -6.412 -20.678 -3.823 1.00 43.51 C ATOM 198 CZ TYR A 14 -6.263 -19.331 -4.082 1.00 4.11 C ATOM 199 OH TYR A 14 -7.371 -18.556 -4.332 1.00 55.52 O ATOM 0 H TYR A 14 -1.089 -20.149 -4.303 1.00 1.23 H new ATOM 0 HA TYR A 14 -1.534 -23.038 -4.461 1.00 24.21 H new ATOM 0 HB2 TYR A 14 -3.122 -22.696 -2.860 1.00 35.40 H new ATOM 0 HB3 TYR A 14 -2.180 -21.250 -2.558 1.00 35.40 H new ATOM 0 HD1 TYR A 14 -2.917 -19.089 -3.846 1.00 41.42 H new ATOM 0 HD2 TYR A 14 -5.416 -22.506 -3.367 1.00 32.31 H new ATOM 0 HE1 TYR A 14 -4.894 -17.703 -4.292 1.00 50.20 H new ATOM 0 HE2 TYR A 14 -7.395 -21.125 -3.817 1.00 43.51 H new ATOM 0 HH TYR A 14 -8.176 -19.113 -4.290 1.00 55.52 H new ATOM 209 N ARG A 15 -2.919 -20.821 -6.410 1.00 30.24 N ATOM 210 CA ARG A 15 -3.727 -20.643 -7.610 1.00 12.11 C ATOM 211 C ARG A 15 -3.297 -21.615 -8.704 1.00 62.05 C ATOM 212 O ARG A 15 -4.063 -21.913 -9.621 1.00 41.01 O ATOM 213 CB ARG A 15 -3.614 -19.204 -8.117 1.00 72.25 C ATOM 214 CG ARG A 15 -4.955 -18.505 -8.269 1.00 11.32 C ATOM 215 CD ARG A 15 -5.109 -17.888 -9.650 1.00 72.54 C ATOM 216 NE ARG A 15 -5.987 -18.680 -10.508 1.00 32.10 N ATOM 217 CZ ARG A 15 -6.183 -18.423 -11.796 1.00 51.04 C ATOM 218 NH1 ARG A 15 -5.566 -17.401 -12.373 1.00 40.01 N ATOM 219 NH2 ARG A 15 -6.997 -19.189 -12.511 1.00 33.32 N ATOM 0 H ARG A 15 -2.430 -19.980 -6.102 1.00 30.24 H new ATOM 0 HA ARG A 15 -4.766 -20.850 -7.353 1.00 12.11 H new ATOM 0 HB2 ARG A 15 -2.992 -18.633 -7.428 1.00 72.25 H new ATOM 0 HB3 ARG A 15 -3.104 -19.206 -9.080 1.00 72.25 H new ATOM 0 HG2 ARG A 15 -5.760 -19.219 -8.097 1.00 11.32 H new ATOM 0 HG3 ARG A 15 -5.050 -17.729 -7.510 1.00 11.32 H new ATOM 0 HD2 ARG A 15 -5.510 -16.879 -9.554 1.00 72.54 H new ATOM 0 HD3 ARG A 15 -4.129 -17.798 -10.118 1.00 72.54 H new ATOM 0 HE ARG A 15 -6.476 -19.474 -10.095 1.00 32.10 H new ATOM 0 HH11 ARG A 15 -4.939 -16.810 -11.827 1.00 40.01 H new ATOM 0 HH12 ARG A 15 -5.718 -17.206 -13.363 1.00 40.01 H new ATOM 0 HH21 ARG A 15 -7.473 -19.977 -12.071 1.00 33.32 H new ATOM 0 HH22 ARG A 15 -7.146 -18.990 -13.500 1.00 33.32 H new ATOM 233 N PHE A 16 -2.066 -22.106 -8.602 1.00 52.13 N ATOM 234 CA PHE A 16 -1.533 -23.043 -9.584 1.00 20.20 C ATOM 235 C PHE A 16 -2.494 -24.209 -9.801 1.00 42.51 C ATOM 236 O PHE A 16 -2.444 -25.208 -9.086 1.00 23.24 O ATOM 237 CB PHE A 16 -0.170 -23.569 -9.130 1.00 63.32 C ATOM 238 CG PHE A 16 0.887 -22.505 -9.049 1.00 12.32 C ATOM 239 CD1 PHE A 16 0.782 -21.347 -9.803 1.00 12.14 C ATOM 240 CD2 PHE A 16 1.984 -22.662 -8.218 1.00 4.40 C ATOM 241 CE1 PHE A 16 1.753 -20.366 -9.730 1.00 60.30 C ATOM 242 CE2 PHE A 16 2.959 -21.684 -8.141 1.00 34.11 C ATOM 243 CZ PHE A 16 2.842 -20.534 -8.897 1.00 61.42 C ATOM 0 H PHE A 16 -1.419 -21.871 -7.849 1.00 52.13 H new ATOM 0 HA PHE A 16 -1.414 -22.512 -10.529 1.00 20.20 H new ATOM 0 HB2 PHE A 16 -0.278 -24.038 -8.152 1.00 63.32 H new ATOM 0 HB3 PHE A 16 0.159 -24.345 -9.821 1.00 63.32 H new ATOM 0 HD1 PHE A 16 -0.068 -21.210 -10.455 1.00 12.14 H new ATOM 0 HD2 PHE A 16 2.079 -23.558 -7.623 1.00 4.40 H new ATOM 0 HE1 PHE A 16 1.660 -19.469 -10.324 1.00 60.30 H new ATOM 0 HE2 PHE A 16 3.811 -21.819 -7.491 1.00 34.11 H new ATOM 0 HZ PHE A 16 3.601 -19.768 -8.837 1.00 61.42 H new TER 253 PHE A 16