USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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= -0.0205 X(o=-0.02,f=-0.36) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.75) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.025 -1.438 -4.043 1.00 10.41 N ATOM 2 CA GLY A 1 1.551 -1.930 -2.763 1.00 22.43 C ATOM 3 C GLY A 1 2.556 -2.840 -2.084 1.00 1.55 C ATOM 4 O GLY A 1 2.608 -4.037 -2.363 1.00 12.12 O ATOM 0 H1 GLY A 1 1.303 -0.821 -4.467 1.00 10.41 H new ATOM 0 H2 GLY A 1 2.903 -0.898 -3.904 1.00 10.41 H new ATOM 0 H3 GLY A 1 2.209 -2.241 -4.677 1.00 10.41 H new ATOM 0 HA2 GLY A 1 1.332 -1.085 -2.111 1.00 22.43 H new ATOM 0 HA3 GLY A 1 0.616 -2.471 -2.909 1.00 22.43 H new ATOM 8 N ALA A 2 3.358 -2.270 -1.190 1.00 40.40 N ATOM 9 CA ALA A 2 4.366 -3.037 -0.469 1.00 50.01 C ATOM 10 C ALA A 2 3.719 -4.091 0.424 1.00 42.43 C ATOM 11 O ALA A 2 4.299 -5.147 0.674 1.00 44.50 O ATOM 12 CB ALA A 2 5.244 -2.109 0.357 1.00 23.33 C ATOM 0 H ALA A 2 3.329 -1.280 -0.948 1.00 40.40 H new ATOM 0 HA ALA A 2 4.988 -3.552 -1.201 1.00 50.01 H new ATOM 0 HB1 ALA A 2 5.992 -2.695 0.890 1.00 23.33 H new ATOM 0 HB2 ALA A 2 5.742 -1.398 -0.302 1.00 23.33 H new ATOM 0 HB3 ALA A 2 4.627 -1.568 1.075 1.00 23.33 H new ATOM 18 N ALA A 3 2.515 -3.796 0.902 1.00 53.13 N ATOM 19 CA ALA A 3 1.789 -4.719 1.766 1.00 51.44 C ATOM 20 C ALA A 3 1.083 -5.796 0.949 1.00 44.24 C ATOM 21 O ALA A 3 0.818 -6.892 1.445 1.00 53.53 O ATOM 22 CB ALA A 3 0.785 -3.961 2.622 1.00 22.01 C ATOM 0 H ALA A 3 2.021 -2.925 0.706 1.00 53.13 H new ATOM 0 HA ALA A 3 2.510 -5.210 2.419 1.00 51.44 H new ATOM 0 HB1 ALA A 3 0.250 -4.662 3.262 1.00 22.01 H new ATOM 0 HB2 ALA A 3 1.310 -3.233 3.240 1.00 22.01 H new ATOM 0 HB3 ALA A 3 0.074 -3.444 1.977 1.00 22.01 H new ATOM 28 N LEU A 4 0.782 -5.478 -0.305 1.00 53.14 N ATOM 29 CA LEU A 4 0.106 -6.419 -1.192 1.00 12.12 C ATOM 30 C LEU A 4 1.115 -7.284 -1.940 1.00 4.14 C ATOM 31 O LEU A 4 0.761 -8.316 -2.509 1.00 11.30 O ATOM 32 CB LEU A 4 -0.776 -5.666 -2.190 1.00 32.53 C ATOM 33 CG LEU A 4 -2.075 -5.084 -1.631 1.00 42.51 C ATOM 34 CD1 LEU A 4 -2.326 -3.697 -2.202 1.00 12.50 C ATOM 35 CD2 LEU A 4 -3.247 -6.007 -1.932 1.00 44.41 C ATOM 0 H LEU A 4 0.995 -4.576 -0.731 1.00 53.14 H new ATOM 0 HA LEU A 4 -0.520 -7.070 -0.581 1.00 12.12 H new ATOM 0 HB2 LEU A 4 -0.192 -4.852 -2.619 1.00 32.53 H new ATOM 0 HB3 LEU A 4 -1.026 -6.343 -3.006 1.00 32.53 H new ATOM 0 HG LEU A 4 -1.976 -4.998 -0.549 1.00 42.51 H new ATOM 0 HD11 LEU A 4 -3.254 -3.298 -1.794 1.00 12.50 H new ATOM 0 HD12 LEU A 4 -1.499 -3.039 -1.935 1.00 12.50 H new ATOM 0 HD13 LEU A 4 -2.404 -3.759 -3.287 1.00 12.50 H new ATOM 0 HD21 LEU A 4 -4.163 -5.576 -1.527 1.00 44.41 H new ATOM 0 HD22 LEU A 4 -3.349 -6.126 -3.011 1.00 44.41 H new ATOM 0 HD23 LEU A 4 -3.070 -6.980 -1.475 1.00 44.41 H new ATOM 47 N GLN A 5 2.374 -6.857 -1.931 1.00 51.43 N ATOM 48 CA GLN A 5 3.435 -7.594 -2.608 1.00 12.53 C ATOM 49 C GLN A 5 3.788 -8.864 -1.842 1.00 62.53 C ATOM 50 O GLN A 5 4.414 -9.775 -2.387 1.00 11.41 O ATOM 51 CB GLN A 5 4.677 -6.714 -2.761 1.00 62.54 C ATOM 52 CG GLN A 5 5.087 -6.488 -4.208 1.00 0.13 C ATOM 53 CD GLN A 5 6.592 -6.442 -4.388 1.00 34.44 C ATOM 54 OE1 GLN A 5 7.324 -6.034 -3.486 1.00 42.01 O ATOM 55 NE2 GLN A 5 7.061 -6.863 -5.556 1.00 43.14 N ATOM 0 H GLN A 5 2.684 -6.005 -1.463 1.00 51.43 H new ATOM 0 HA GLN A 5 3.074 -7.876 -3.597 1.00 12.53 H new ATOM 0 HB2 GLN A 5 4.489 -5.749 -2.290 1.00 62.54 H new ATOM 0 HB3 GLN A 5 5.507 -7.174 -2.224 1.00 62.54 H new ATOM 0 HG2 GLN A 5 4.675 -7.285 -4.827 1.00 0.13 H new ATOM 0 HG3 GLN A 5 4.654 -5.553 -4.563 1.00 0.13 H new ATOM 0 HE21 GLN A 5 6.417 -7.193 -6.275 1.00 43.14 H new ATOM 0 HE22 GLN A 5 8.065 -6.857 -5.735 1.00 43.14 H new ATOM 64 N ILE A 6 3.384 -8.919 -0.578 1.00 31.42 N ATOM 65 CA ILE A 6 3.658 -10.079 0.261 1.00 35.34 C ATOM 66 C ILE A 6 2.681 -11.213 -0.032 1.00 52.01 C ATOM 67 O ILE A 6 3.070 -12.322 -0.398 1.00 64.12 O ATOM 68 CB ILE A 6 3.578 -9.723 1.758 1.00 41.14 C ATOM 69 CG1 ILE A 6 4.935 -9.223 2.258 1.00 51.11 C ATOM 70 CG2 ILE A 6 3.121 -10.928 2.566 1.00 71.13 C ATOM 71 CD1 ILE A 6 6.012 -10.285 2.247 1.00 33.23 C ATOM 0 H ILE A 6 2.866 -8.174 -0.112 1.00 31.42 H new ATOM 0 HA ILE A 6 4.671 -10.405 0.026 1.00 35.34 H new ATOM 0 HB ILE A 6 2.847 -8.925 1.888 1.00 41.14 H new ATOM 0 HG12 ILE A 6 5.255 -8.386 1.638 1.00 51.11 H new ATOM 0 HG13 ILE A 6 4.821 -8.843 3.273 1.00 51.11 H new ATOM 0 HG21 ILE A 6 3.070 -10.660 3.621 1.00 71.13 H new ATOM 0 HG22 ILE A 6 2.136 -11.243 2.223 1.00 71.13 H new ATOM 0 HG23 ILE A 6 3.830 -11.745 2.433 1.00 71.13 H new ATOM 0 HD11 ILE A 6 6.946 -9.860 2.614 1.00 33.23 H new ATOM 0 HD12 ILE A 6 5.713 -11.113 2.890 1.00 33.23 H new ATOM 0 HD13 ILE A 6 6.154 -10.649 1.229 1.00 33.23 H new ATOM 83 N PRO A 7 1.380 -10.930 0.130 1.00 52.11 N ATOM 84 CA PRO A 7 0.320 -11.912 -0.115 1.00 35.12 C ATOM 85 C PRO A 7 0.164 -12.241 -1.596 1.00 3.13 C ATOM 86 O PRO A 7 -0.439 -13.251 -1.958 1.00 32.23 O ATOM 87 CB PRO A 7 -0.937 -11.216 0.413 1.00 35.21 C ATOM 88 CG PRO A 7 -0.634 -9.761 0.316 1.00 3.12 C ATOM 89 CD PRO A 7 0.844 -9.629 0.564 1.00 54.12 C ATOM 0 HA PRO A 7 0.530 -12.867 0.367 1.00 35.12 H new ATOM 0 HB2 PRO A 7 -1.813 -11.478 -0.180 1.00 35.21 H new ATOM 0 HB3 PRO A 7 -1.149 -11.508 1.441 1.00 35.21 H new ATOM 0 HG2 PRO A 7 -0.901 -9.371 -0.666 1.00 3.12 H new ATOM 0 HG3 PRO A 7 -1.205 -9.193 1.051 1.00 3.12 H new ATOM 0 HD2 PRO A 7 1.275 -8.806 -0.006 1.00 54.12 H new ATOM 0 HD3 PRO A 7 1.060 -9.436 1.615 1.00 54.12 H new ATOM 97 N PHE A 8 0.713 -11.382 -2.448 1.00 52.24 N ATOM 98 CA PHE A 8 0.635 -11.581 -3.891 1.00 34.01 C ATOM 99 C PHE A 8 1.486 -12.771 -4.322 1.00 62.35 C ATOM 100 O PHE A 8 1.146 -13.481 -5.269 1.00 3.32 O ATOM 101 CB PHE A 8 1.091 -10.320 -4.627 1.00 12.42 C ATOM 102 CG PHE A 8 1.192 -10.497 -6.115 1.00 22.22 C ATOM 103 CD1 PHE A 8 0.173 -11.112 -6.823 1.00 73.53 C ATOM 104 CD2 PHE A 8 2.307 -10.049 -6.805 1.00 54.41 C ATOM 105 CE1 PHE A 8 0.264 -11.278 -8.192 1.00 40.24 C ATOM 106 CE2 PHE A 8 2.403 -10.211 -8.174 1.00 43.23 C ATOM 107 CZ PHE A 8 1.380 -10.825 -8.869 1.00 20.41 C ATOM 0 H PHE A 8 1.217 -10.541 -2.165 1.00 52.24 H new ATOM 0 HA PHE A 8 -0.404 -11.787 -4.148 1.00 34.01 H new ATOM 0 HB2 PHE A 8 0.393 -9.511 -4.412 1.00 12.42 H new ATOM 0 HB3 PHE A 8 2.062 -10.014 -4.239 1.00 12.42 H new ATOM 0 HD1 PHE A 8 -0.703 -11.466 -6.299 1.00 73.53 H new ATOM 0 HD2 PHE A 8 3.110 -9.568 -6.267 1.00 54.41 H new ATOM 0 HE1 PHE A 8 -0.537 -11.761 -8.732 1.00 40.24 H new ATOM 0 HE2 PHE A 8 3.278 -9.858 -8.700 1.00 43.23 H new ATOM 0 HZ PHE A 8 1.452 -10.951 -9.939 1.00 20.41 H new ATOM 117 N ALA A 9 2.595 -12.983 -3.621 1.00 42.14 N ATOM 118 CA ALA A 9 3.495 -14.087 -3.930 1.00 62.22 C ATOM 119 C ALA A 9 2.897 -15.421 -3.495 1.00 42.23 C ATOM 120 O ALA A 9 3.153 -16.456 -4.109 1.00 65.12 O ATOM 121 CB ALA A 9 4.846 -13.870 -3.264 1.00 15.34 C ATOM 0 H ALA A 9 2.892 -12.404 -2.835 1.00 42.14 H new ATOM 0 HA ALA A 9 3.636 -14.116 -5.010 1.00 62.22 H new ATOM 0 HB1 ALA A 9 5.508 -14.702 -3.504 1.00 15.34 H new ATOM 0 HB2 ALA A 9 5.286 -12.941 -3.627 1.00 15.34 H new ATOM 0 HB3 ALA A 9 4.714 -13.811 -2.184 1.00 15.34 H new ATOM 127 N MET A 10 2.100 -15.388 -2.433 1.00 32.14 N ATOM 128 CA MET A 10 1.465 -16.595 -1.916 1.00 62.34 C ATOM 129 C MET A 10 0.149 -16.868 -2.637 1.00 71.34 C ATOM 130 O MET A 10 -0.222 -18.022 -2.854 1.00 11.42 O ATOM 131 CB MET A 10 1.219 -16.464 -0.412 1.00 74.42 C ATOM 132 CG MET A 10 1.733 -17.646 0.393 1.00 25.22 C ATOM 133 SD MET A 10 0.408 -18.724 0.970 1.00 60.24 S ATOM 134 CE MET A 10 0.793 -18.831 2.716 1.00 44.15 C ATOM 0 H MET A 10 1.878 -14.539 -1.913 1.00 32.14 H new ATOM 0 HA MET A 10 2.137 -17.434 -2.094 1.00 62.34 H new ATOM 0 HB2 MET A 10 1.698 -15.554 -0.052 1.00 74.42 H new ATOM 0 HB3 MET A 10 0.149 -16.352 -0.235 1.00 74.42 H new ATOM 0 HG2 MET A 10 2.425 -18.224 -0.219 1.00 25.22 H new ATOM 0 HG3 MET A 10 2.296 -17.279 1.251 1.00 25.22 H new ATOM 0 HE1 MET A 10 0.059 -19.467 3.212 1.00 44.15 H new ATOM 0 HE2 MET A 10 1.788 -19.257 2.844 1.00 44.15 H new ATOM 0 HE3 MET A 10 0.766 -17.834 3.156 1.00 44.15 H new ATOM 144 N GLN A 11 -0.551 -15.801 -3.006 1.00 14.52 N ATOM 145 CA GLN A 11 -1.827 -15.927 -3.701 1.00 43.24 C ATOM 146 C GLN A 11 -1.651 -16.650 -5.033 1.00 13.41 C ATOM 147 O GLN A 11 -2.583 -17.275 -5.538 1.00 52.41 O ATOM 148 CB GLN A 11 -2.443 -14.546 -3.934 1.00 75.53 C ATOM 149 CG GLN A 11 -3.761 -14.589 -4.692 1.00 1.34 C ATOM 150 CD GLN A 11 -3.639 -14.055 -6.105 1.00 64.54 C ATOM 151 OE1 GLN A 11 -2.931 -13.079 -6.354 1.00 1.11 O ATOM 152 NE2 GLN A 11 -4.329 -14.696 -7.042 1.00 12.33 N ATOM 0 H GLN A 11 -0.257 -14.839 -2.836 1.00 14.52 H new ATOM 0 HA GLN A 11 -2.498 -16.515 -3.075 1.00 43.24 H new ATOM 0 HB2 GLN A 11 -2.603 -14.061 -2.971 1.00 75.53 H new ATOM 0 HB3 GLN A 11 -1.735 -13.930 -4.488 1.00 75.53 H new ATOM 0 HG2 GLN A 11 -4.123 -15.617 -4.726 1.00 1.34 H new ATOM 0 HG3 GLN A 11 -4.506 -14.006 -4.151 1.00 1.34 H new ATOM 0 HE21 GLN A 11 -4.903 -15.501 -6.792 1.00 12.33 H new ATOM 0 HE22 GLN A 11 -4.284 -14.383 -8.012 1.00 12.33 H new ATOM 161 N MET A 12 -0.451 -16.559 -5.596 1.00 21.10 N ATOM 162 CA MET A 12 -0.154 -17.206 -6.869 1.00 3.41 C ATOM 163 C MET A 12 0.420 -18.602 -6.649 1.00 14.03 C ATOM 164 O MET A 12 0.326 -19.466 -7.520 1.00 40.21 O ATOM 165 CB MET A 12 0.831 -16.359 -7.678 1.00 21.03 C ATOM 166 CG MET A 12 0.262 -15.857 -8.995 1.00 12.34 C ATOM 167 SD MET A 12 1.345 -14.670 -9.812 1.00 3.42 S ATOM 168 CE MET A 12 0.900 -14.929 -11.527 1.00 74.30 C ATOM 0 H MET A 12 0.331 -16.044 -5.192 1.00 21.10 H new ATOM 0 HA MET A 12 -1.086 -17.299 -7.427 1.00 3.41 H new ATOM 0 HB2 MET A 12 1.142 -15.505 -7.077 1.00 21.03 H new ATOM 0 HB3 MET A 12 1.725 -16.949 -7.879 1.00 21.03 H new ATOM 0 HG2 MET A 12 0.091 -16.704 -9.659 1.00 12.34 H new ATOM 0 HG3 MET A 12 -0.708 -15.394 -8.814 1.00 12.34 H new ATOM 0 HE1 MET A 12 1.488 -14.264 -12.160 1.00 74.30 H new ATOM 0 HE2 MET A 12 1.101 -15.964 -11.803 1.00 74.30 H new ATOM 0 HE3 MET A 12 -0.160 -14.717 -11.664 1.00 74.30 H new ATOM 178 N ALA A 13 1.013 -18.815 -5.479 1.00 20.51 N ATOM 179 CA ALA A 13 1.600 -20.107 -5.144 1.00 74.24 C ATOM 180 C ALA A 13 0.544 -21.208 -5.150 1.00 12.52 C ATOM 181 O ALA A 13 0.811 -22.335 -5.566 1.00 34.21 O ATOM 182 CB ALA A 13 2.287 -20.039 -3.789 1.00 21.52 C ATOM 0 H ALA A 13 1.100 -18.110 -4.747 1.00 20.51 H new ATOM 0 HA ALA A 13 2.343 -20.349 -5.904 1.00 74.24 H new ATOM 0 HB1 ALA A 13 2.721 -21.010 -3.552 1.00 21.52 H new ATOM 0 HB2 ALA A 13 3.075 -19.287 -3.818 1.00 21.52 H new ATOM 0 HB3 ALA A 13 1.558 -19.771 -3.024 1.00 21.52 H new ATOM 188 N TYR A 14 -0.655 -20.873 -4.685 1.00 23.00 N ATOM 189 CA TYR A 14 -1.750 -21.834 -4.633 1.00 70.14 C ATOM 190 C TYR A 14 -2.585 -21.777 -5.909 1.00 33.02 C ATOM 191 O TYR A 14 -3.164 -22.778 -6.330 1.00 72.53 O ATOM 192 CB TYR A 14 -2.637 -21.563 -3.417 1.00 70.40 C ATOM 193 CG TYR A 14 -3.848 -20.713 -3.728 1.00 2.22 C ATOM 194 CD1 TYR A 14 -3.720 -19.351 -3.971 1.00 52.31 C ATOM 195 CD2 TYR A 14 -5.119 -21.271 -3.777 1.00 53.32 C ATOM 196 CE1 TYR A 14 -4.824 -18.569 -4.255 1.00 23.33 C ATOM 197 CE2 TYR A 14 -6.228 -20.497 -4.062 1.00 30.45 C ATOM 198 CZ TYR A 14 -6.075 -19.147 -4.299 1.00 72.33 C ATOM 199 OH TYR A 14 -7.177 -18.373 -4.582 1.00 34.35 O ATOM 0 H TYR A 14 -0.893 -19.943 -4.339 1.00 23.00 H new ATOM 0 HA TYR A 14 -1.320 -22.832 -4.545 1.00 70.14 H new ATOM 0 HB2 TYR A 14 -2.969 -22.514 -3.000 1.00 70.40 H new ATOM 0 HB3 TYR A 14 -2.044 -21.068 -2.648 1.00 70.40 H new ATOM 0 HD1 TYR A 14 -2.741 -18.895 -3.937 1.00 52.31 H new ATOM 0 HD2 TYR A 14 -5.243 -22.327 -3.589 1.00 53.32 H new ATOM 0 HE1 TYR A 14 -4.707 -17.512 -4.441 1.00 23.33 H new ATOM 0 HE2 TYR A 14 -7.209 -20.947 -4.099 1.00 30.45 H new ATOM 0 HH TYR A 14 -7.981 -18.934 -4.575 1.00 34.35 H new ATOM 209 N ARG A 15 -2.642 -20.598 -6.519 1.00 12.43 N ATOM 210 CA ARG A 15 -3.406 -20.408 -7.746 1.00 35.13 C ATOM 211 C ARG A 15 -2.933 -21.367 -8.834 1.00 53.35 C ATOM 212 O ARG A 15 -3.665 -21.657 -9.781 1.00 61.32 O ATOM 213 CB ARG A 15 -3.279 -18.963 -8.233 1.00 35.52 C ATOM 214 CG ARG A 15 -4.616 -18.268 -8.432 1.00 73.22 C ATOM 215 CD ARG A 15 -5.281 -18.701 -9.729 1.00 73.15 C ATOM 216 NE ARG A 15 -6.307 -19.716 -9.506 1.00 73.24 N ATOM 217 CZ ARG A 15 -7.137 -20.143 -10.452 1.00 41.11 C ATOM 218 NH1 ARG A 15 -7.061 -19.645 -11.679 1.00 33.23 N ATOM 219 NH2 ARG A 15 -8.044 -21.070 -10.172 1.00 12.33 N ATOM 0 H ARG A 15 -2.168 -19.759 -6.183 1.00 12.43 H new ATOM 0 HA ARG A 15 -4.453 -20.620 -7.529 1.00 35.13 H new ATOM 0 HB2 ARG A 15 -2.688 -18.396 -7.513 1.00 35.52 H new ATOM 0 HB3 ARG A 15 -2.730 -18.953 -9.175 1.00 35.52 H new ATOM 0 HG2 ARG A 15 -5.273 -18.493 -7.592 1.00 73.22 H new ATOM 0 HG3 ARG A 15 -4.468 -17.188 -8.440 1.00 73.22 H new ATOM 0 HD2 ARG A 15 -5.729 -17.834 -10.214 1.00 73.15 H new ATOM 0 HD3 ARG A 15 -4.526 -19.093 -10.410 1.00 73.15 H new ATOM 0 HE ARG A 15 -6.391 -20.119 -8.573 1.00 73.24 H new ATOM 0 HH11 ARG A 15 -6.364 -18.933 -11.898 1.00 33.23 H new ATOM 0 HH12 ARG A 15 -7.699 -19.974 -12.403 1.00 33.23 H new ATOM 0 HH21 ARG A 15 -8.105 -21.456 -9.230 1.00 12.33 H new ATOM 0 HH22 ARG A 15 -8.680 -21.397 -10.899 1.00 12.33 H new ATOM 233 N PHE A 16 -1.705 -21.854 -8.693 1.00 72.44 N ATOM 234 CA PHE A 16 -1.133 -22.779 -9.665 1.00 75.04 C ATOM 235 C PHE A 16 -2.081 -23.945 -9.929 1.00 73.34 C ATOM 236 O PHE A 16 -2.089 -24.931 -9.192 1.00 43.55 O ATOM 237 CB PHE A 16 0.215 -23.305 -9.169 1.00 33.23 C ATOM 238 CG PHE A 16 1.263 -22.238 -9.036 1.00 51.42 C ATOM 239 CD1 PHE A 16 1.180 -21.071 -9.779 1.00 11.24 C ATOM 240 CD2 PHE A 16 2.332 -22.401 -8.170 1.00 35.35 C ATOM 241 CE1 PHE A 16 2.143 -20.086 -9.659 1.00 34.12 C ATOM 242 CE2 PHE A 16 3.297 -21.420 -8.045 1.00 72.12 C ATOM 243 CZ PHE A 16 3.203 -20.262 -8.792 1.00 10.34 C ATOM 0 H PHE A 16 -1.087 -21.624 -7.915 1.00 72.44 H new ATOM 0 HA PHE A 16 -0.982 -22.238 -10.599 1.00 75.04 H new ATOM 0 HB2 PHE A 16 0.074 -23.787 -8.202 1.00 33.23 H new ATOM 0 HB3 PHE A 16 0.573 -24.071 -9.858 1.00 33.23 H new ATOM 0 HD1 PHE A 16 0.354 -20.929 -10.460 1.00 11.24 H new ATOM 0 HD2 PHE A 16 2.412 -23.306 -7.586 1.00 35.35 H new ATOM 0 HE1 PHE A 16 2.066 -19.180 -10.243 1.00 34.12 H new ATOM 0 HE2 PHE A 16 4.124 -21.559 -7.364 1.00 72.12 H new ATOM 0 HZ PHE A 16 3.958 -19.495 -8.698 1.00 10.34 H new TER 253 PHE A 16