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= -0.0474 (180deg=-0.0474) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.09 K(o=-1.1,f=-7.2!) 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 0.746 -2.204 -3.312 1.00 23.14 N ATOM 2 CA GLY A 1 2.107 -1.745 -3.104 1.00 22.25 C ATOM 3 C GLY A 1 3.003 -2.826 -2.532 1.00 34.45 C ATOM 4 O GLY A 1 3.187 -3.877 -3.145 1.00 23.34 O ATOM 0 H1 GLY A 1 0.174 -1.429 -3.704 1.00 23.14 H new ATOM 0 H2 GLY A 1 0.747 -3.004 -3.977 1.00 23.14 H new ATOM 0 H3 GLY A 1 0.340 -2.509 -2.404 1.00 23.14 H new ATOM 0 HA2 GLY A 1 2.519 -1.400 -4.052 1.00 22.25 H new ATOM 0 HA3 GLY A 1 2.099 -0.889 -2.429 1.00 22.25 H new ATOM 8 N ALA A 2 3.561 -2.568 -1.354 1.00 5.12 N ATOM 9 CA ALA A 2 4.442 -3.527 -0.699 1.00 61.31 C ATOM 10 C ALA A 2 3.650 -4.488 0.181 1.00 12.01 C ATOM 11 O ALA A 2 4.072 -5.619 0.418 1.00 71.43 O ATOM 12 CB ALA A 2 5.495 -2.801 0.124 1.00 3.42 C ATOM 0 H ALA A 2 3.419 -1.702 -0.833 1.00 5.12 H new ATOM 0 HA ALA A 2 4.941 -4.111 -1.472 1.00 61.31 H new ATOM 0 HB1 ALA A 2 6.145 -3.530 0.607 1.00 3.42 H new ATOM 0 HB2 ALA A 2 6.089 -2.161 -0.528 1.00 3.42 H new ATOM 0 HB3 ALA A 2 5.006 -2.191 0.884 1.00 3.42 H new ATOM 18 N ALA A 3 2.500 -4.029 0.664 1.00 72.12 N ATOM 19 CA ALA A 3 1.648 -4.849 1.517 1.00 41.41 C ATOM 20 C ALA A 3 0.940 -5.930 0.708 1.00 34.25 C ATOM 21 O ALA A 3 0.597 -6.990 1.235 1.00 4.35 O ATOM 22 CB ALA A 3 0.632 -3.978 2.241 1.00 3.41 C ATOM 0 H ALA A 3 2.137 -3.094 0.479 1.00 72.12 H new ATOM 0 HA ALA A 3 2.281 -5.341 2.256 1.00 41.41 H new ATOM 0 HB1 ALA A 3 0.002 -4.603 2.874 1.00 3.41 H new ATOM 0 HB2 ALA A 3 1.154 -3.246 2.858 1.00 3.41 H new ATOM 0 HB3 ALA A 3 0.011 -3.460 1.510 1.00 3.41 H new ATOM 28 N LEU A 4 0.721 -5.657 -0.573 1.00 44.20 N ATOM 29 CA LEU A 4 0.052 -6.607 -1.455 1.00 24.11 C ATOM 30 C LEU A 4 1.061 -7.548 -2.107 1.00 35.14 C ATOM 31 O LEU A 4 0.691 -8.588 -2.650 1.00 74.41 O ATOM 32 CB LEU A 4 -0.739 -5.863 -2.532 1.00 63.23 C ATOM 33 CG LEU A 4 -1.865 -4.958 -2.033 1.00 50.41 C ATOM 34 CD1 LEU A 4 -2.386 -4.082 -3.162 1.00 1.20 C ATOM 35 CD2 LEU A 4 -2.992 -5.788 -1.436 1.00 50.22 C ATOM 0 H LEU A 4 0.997 -4.785 -1.025 1.00 44.20 H new ATOM 0 HA LEU A 4 -0.636 -7.202 -0.854 1.00 24.11 H new ATOM 0 HB2 LEU A 4 -0.043 -5.257 -3.112 1.00 63.23 H new ATOM 0 HB3 LEU A 4 -1.166 -6.598 -3.214 1.00 63.23 H new ATOM 0 HG LEU A 4 -1.465 -4.310 -1.253 1.00 50.41 H new ATOM 0 HD11 LEU A 4 -3.187 -3.445 -2.788 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -1.576 -3.460 -3.544 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -2.769 -4.712 -3.965 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -3.785 -5.127 -1.086 1.00 50.22 H new ATOM 0 HD22 LEU A 4 -3.390 -6.461 -2.195 1.00 50.22 H new ATOM 0 HD23 LEU A 4 -2.610 -6.371 -0.598 1.00 50.22 H new ATOM 47 N GLN A 5 2.335 -7.176 -2.046 1.00 11.31 N ATOM 48 CA GLN A 5 3.396 -7.988 -2.629 1.00 42.21 C ATOM 49 C GLN A 5 3.649 -9.237 -1.791 1.00 53.12 C ATOM 50 O GLN A 5 4.261 -10.197 -2.260 1.00 72.10 O ATOM 51 CB GLN A 5 4.684 -7.171 -2.750 1.00 22.51 C ATOM 52 CG GLN A 5 5.249 -7.132 -4.161 1.00 24.15 C ATOM 53 CD GLN A 5 6.733 -6.823 -4.186 1.00 64.12 C ATOM 54 OE1 GLN A 5 7.261 -6.182 -3.277 1.00 44.33 O ATOM 55 NE2 GLN A 5 7.415 -7.279 -5.230 1.00 43.14 N ATOM 0 H GLN A 5 2.658 -6.318 -1.599 1.00 11.31 H new ATOM 0 HA GLN A 5 3.076 -8.299 -3.624 1.00 42.21 H new ATOM 0 HB2 GLN A 5 4.490 -6.151 -2.417 1.00 22.51 H new ATOM 0 HB3 GLN A 5 5.434 -7.589 -2.079 1.00 22.51 H new ATOM 0 HG2 GLN A 5 5.073 -8.092 -4.645 1.00 24.15 H new ATOM 0 HG3 GLN A 5 4.715 -6.380 -4.742 1.00 24.15 H new ATOM 0 HE21 GLN A 5 6.937 -7.806 -5.961 1.00 43.14 H new ATOM 0 HE22 GLN A 5 8.417 -7.102 -5.301 1.00 43.14 H new ATOM 64 N ILE A 6 3.174 -9.217 -0.550 1.00 51.14 N ATOM 65 CA ILE A 6 3.348 -10.348 0.352 1.00 71.41 C ATOM 66 C ILE A 6 2.338 -11.451 0.053 1.00 54.35 C ATOM 67 O ILE A 6 2.695 -12.591 -0.243 1.00 62.12 O ATOM 68 CB ILE A 6 3.204 -9.921 1.825 1.00 74.44 C ATOM 69 CG1 ILE A 6 4.553 -9.460 2.379 1.00 11.20 C ATOM 70 CG2 ILE A 6 2.647 -11.067 2.656 1.00 21.32 C ATOM 71 CD1 ILE A 6 4.542 -8.034 2.885 1.00 25.32 C ATOM 0 H ILE A 6 2.666 -8.430 -0.147 1.00 51.14 H new ATOM 0 HA ILE A 6 4.356 -10.729 0.189 1.00 71.41 H new ATOM 0 HB ILE A 6 2.506 -9.086 1.880 1.00 74.44 H new ATOM 0 HG12 ILE A 6 4.849 -10.123 3.192 1.00 11.20 H new ATOM 0 HG13 ILE A 6 5.309 -9.555 1.599 1.00 11.20 H new ATOM 0 HG21 ILE A 6 2.551 -10.750 3.695 1.00 21.32 H new ATOM 0 HG22 ILE A 6 1.668 -11.353 2.272 1.00 21.32 H new ATOM 0 HG23 ILE A 6 3.323 -11.920 2.598 1.00 21.32 H new ATOM 0 HD11 ILE A 6 5.531 -7.774 3.263 1.00 25.32 H new ATOM 0 HD12 ILE A 6 4.277 -7.361 2.070 1.00 25.32 H new ATOM 0 HD13 ILE A 6 3.810 -7.938 3.687 1.00 25.32 H new ATOM 83 N PRO A 7 1.044 -11.104 0.129 1.00 61.33 N ATOM 84 CA PRO A 7 -0.045 -12.050 -0.133 1.00 53.31 C ATOM 85 C PRO A 7 -0.135 -12.438 -1.605 1.00 3.01 C ATOM 86 O PRO A 7 -0.782 -13.424 -1.959 1.00 51.50 O ATOM 87 CB PRO A 7 -1.296 -11.277 0.293 1.00 42.41 C ATOM 88 CG PRO A 7 -0.921 -9.842 0.151 1.00 2.21 C ATOM 89 CD PRO A 7 0.545 -9.763 0.476 1.00 43.14 C ATOM 0 HA PRO A 7 0.095 -12.990 0.401 1.00 53.31 H new ATOM 0 HB2 PRO A 7 -2.150 -11.527 -0.337 1.00 42.41 H new ATOM 0 HB3 PRO A 7 -1.577 -11.513 1.319 1.00 42.41 H new ATOM 0 HG2 PRO A 7 -1.116 -9.486 -0.861 1.00 2.21 H new ATOM 0 HG3 PRO A 7 -1.505 -9.217 0.827 1.00 2.21 H new ATOM 0 HD2 PRO A 7 1.044 -8.986 -0.104 1.00 43.14 H new ATOM 0 HD3 PRO A 7 0.711 -9.532 1.528 1.00 43.14 H new ATOM 97 N PHE A 8 0.519 -11.658 -2.459 1.00 5.42 N ATOM 98 CA PHE A 8 0.513 -11.920 -3.893 1.00 62.02 C ATOM 99 C PHE A 8 1.330 -13.167 -4.222 1.00 15.33 C ATOM 100 O PHE A 8 1.006 -13.906 -5.150 1.00 61.53 O ATOM 101 CB PHE A 8 1.070 -10.716 -4.656 1.00 24.22 C ATOM 102 CG PHE A 8 1.232 -10.962 -6.129 1.00 23.33 C ATOM 103 CD1 PHE A 8 0.219 -11.562 -6.860 1.00 4.03 C ATOM 104 CD2 PHE A 8 2.397 -10.593 -6.782 1.00 71.43 C ATOM 105 CE1 PHE A 8 0.366 -11.790 -8.215 1.00 22.22 C ATOM 106 CE2 PHE A 8 2.549 -10.819 -8.137 1.00 43.35 C ATOM 107 CZ PHE A 8 1.532 -11.417 -8.855 1.00 0.02 C ATOM 0 H PHE A 8 1.060 -10.839 -2.182 1.00 5.42 H new ATOM 0 HA PHE A 8 -0.519 -12.091 -4.201 1.00 62.02 H new ATOM 0 HB2 PHE A 8 0.406 -9.864 -4.509 1.00 24.22 H new ATOM 0 HB3 PHE A 8 2.037 -10.443 -4.233 1.00 24.22 H new ATOM 0 HD1 PHE A 8 -0.695 -11.855 -6.365 1.00 4.03 H new ATOM 0 HD2 PHE A 8 3.195 -10.124 -6.226 1.00 71.43 H new ATOM 0 HE1 PHE A 8 -0.430 -12.260 -8.773 1.00 22.22 H new ATOM 0 HE2 PHE A 8 3.463 -10.528 -8.634 1.00 43.35 H new ATOM 0 HZ PHE A 8 1.648 -11.593 -9.914 1.00 0.02 H new ATOM 117 N ALA A 9 2.390 -13.392 -3.453 1.00 11.22 N ATOM 118 CA ALA A 9 3.252 -14.549 -3.660 1.00 41.42 C ATOM 119 C ALA A 9 2.638 -15.807 -3.056 1.00 54.41 C ATOM 120 O ALA A 9 2.953 -16.922 -3.469 1.00 74.31 O ATOM 121 CB ALA A 9 4.629 -14.294 -3.066 1.00 3.33 C ATOM 0 H ALA A 9 2.672 -12.788 -2.681 1.00 11.22 H new ATOM 0 HA ALA A 9 3.355 -14.707 -4.734 1.00 41.42 H new ATOM 0 HB1 ALA A 9 5.262 -15.166 -3.228 1.00 3.33 H new ATOM 0 HB2 ALA A 9 5.078 -13.425 -3.548 1.00 3.33 H new ATOM 0 HB3 ALA A 9 4.535 -14.107 -1.996 1.00 3.33 H new ATOM 127 N MET A 10 1.760 -15.619 -2.076 1.00 2.12 N ATOM 128 CA MET A 10 1.101 -16.740 -1.415 1.00 44.13 C ATOM 129 C MET A 10 -0.216 -17.079 -2.105 1.00 71.32 C ATOM 130 O MET A 10 -0.653 -18.230 -2.096 1.00 4.10 O ATOM 131 CB MET A 10 0.850 -16.415 0.058 1.00 30.04 C ATOM 132 CG MET A 10 1.213 -17.550 1.002 1.00 62.45 C ATOM 133 SD MET A 10 2.801 -17.295 1.817 1.00 70.01 S ATOM 134 CE MET A 10 3.932 -17.665 0.479 1.00 63.54 C ATOM 0 H MET A 10 1.488 -14.702 -1.722 1.00 2.12 H new ATOM 0 HA MET A 10 1.759 -17.607 -1.481 1.00 44.13 H new ATOM 0 HB2 MET A 10 1.425 -15.530 0.329 1.00 30.04 H new ATOM 0 HB3 MET A 10 -0.202 -16.165 0.192 1.00 30.04 H new ATOM 0 HG2 MET A 10 0.434 -17.652 1.757 1.00 62.45 H new ATOM 0 HG3 MET A 10 1.241 -18.486 0.444 1.00 62.45 H new ATOM 0 HE1 MET A 10 4.958 -17.551 0.828 1.00 63.54 H new ATOM 0 HE2 MET A 10 3.775 -18.690 0.142 1.00 63.54 H new ATOM 0 HE3 MET A 10 3.752 -16.980 -0.349 1.00 63.54 H new ATOM 144 N GLN A 11 -0.844 -16.071 -2.701 1.00 42.15 N ATOM 145 CA GLN A 11 -2.112 -16.264 -3.395 1.00 1.02 C ATOM 146 C GLN A 11 -1.891 -16.883 -4.771 1.00 51.21 C ATOM 147 O GLN A 11 -2.761 -17.576 -5.297 1.00 60.41 O ATOM 148 CB GLN A 11 -2.849 -14.931 -3.534 1.00 72.02 C ATOM 149 CG GLN A 11 -2.253 -14.013 -4.589 1.00 71.54 C ATOM 150 CD GLN A 11 -2.998 -14.080 -5.908 1.00 42.42 C ATOM 151 OE1 GLN A 11 -2.893 -15.061 -6.645 1.00 13.31 O ATOM 152 NE2 GLN A 11 -3.756 -13.033 -6.214 1.00 2.15 N ATOM 0 H GLN A 11 -0.496 -15.112 -2.717 1.00 42.15 H new ATOM 0 HA GLN A 11 -2.721 -16.948 -2.803 1.00 1.02 H new ATOM 0 HB2 GLN A 11 -3.892 -15.126 -3.782 1.00 72.02 H new ATOM 0 HB3 GLN A 11 -2.841 -14.419 -2.572 1.00 72.02 H new ATOM 0 HG2 GLN A 11 -2.265 -12.987 -4.221 1.00 71.54 H new ATOM 0 HG3 GLN A 11 -1.209 -14.282 -4.751 1.00 71.54 H new ATOM 0 HE21 GLN A 11 -3.814 -12.241 -5.574 1.00 2.15 H new ATOM 0 HE22 GLN A 11 -4.280 -13.021 -7.089 1.00 2.15 H new ATOM 161 N MET A 12 -0.722 -16.627 -5.349 1.00 10.40 N ATOM 162 CA MET A 12 -0.387 -17.160 -6.664 1.00 51.34 C ATOM 163 C MET A 12 0.342 -18.494 -6.541 1.00 34.02 C ATOM 164 O MET A 12 0.322 -19.310 -7.462 1.00 4.11 O ATOM 165 CB MET A 12 0.478 -16.162 -7.437 1.00 61.43 C ATOM 166 CG MET A 12 -0.324 -15.211 -8.311 1.00 22.51 C ATOM 167 SD MET A 12 0.533 -14.781 -9.838 1.00 23.03 S ATOM 168 CE MET A 12 -0.853 -14.472 -10.929 1.00 11.23 C ATOM 0 H MET A 12 0.009 -16.054 -4.927 1.00 10.40 H new ATOM 0 HA MET A 12 -1.316 -17.323 -7.210 1.00 51.34 H new ATOM 0 HB2 MET A 12 1.068 -15.581 -6.729 1.00 61.43 H new ATOM 0 HB3 MET A 12 1.181 -16.712 -8.063 1.00 61.43 H new ATOM 0 HG2 MET A 12 -1.283 -15.668 -8.554 1.00 22.51 H new ATOM 0 HG3 MET A 12 -0.538 -14.301 -7.750 1.00 22.51 H new ATOM 0 HE1 MET A 12 -0.484 -14.194 -11.916 1.00 11.23 H new ATOM 0 HE2 MET A 12 -1.461 -15.373 -11.009 1.00 11.23 H new ATOM 0 HE3 MET A 12 -1.459 -13.660 -10.526 1.00 11.23 H new ATOM 178 N ALA A 13 0.983 -18.709 -5.397 1.00 45.01 N ATOM 179 CA ALA A 13 1.717 -19.945 -5.153 1.00 52.13 C ATOM 180 C ALA A 13 0.788 -21.153 -5.201 1.00 74.01 C ATOM 181 O ALA A 13 1.165 -22.219 -5.688 1.00 34.43 O ATOM 182 CB ALA A 13 2.431 -19.879 -3.811 1.00 40.34 C ATOM 0 H ALA A 13 1.009 -18.043 -4.624 1.00 45.01 H new ATOM 0 HA ALA A 13 2.460 -20.059 -5.942 1.00 52.13 H new ATOM 0 HB1 ALA A 13 2.975 -20.808 -3.642 1.00 40.34 H new ATOM 0 HB2 ALA A 13 3.131 -19.044 -3.812 1.00 40.34 H new ATOM 0 HB3 ALA A 13 1.699 -19.737 -3.016 1.00 40.34 H new ATOM 188 N TYR A 14 -0.427 -20.979 -4.693 1.00 33.51 N ATOM 189 CA TYR A 14 -1.409 -22.057 -4.675 1.00 34.11 C ATOM 190 C TYR A 14 -2.280 -22.021 -5.927 1.00 72.41 C ATOM 191 O TYR A 14 -2.758 -23.055 -6.394 1.00 71.41 O ATOM 192 CB TYR A 14 -2.287 -21.955 -3.427 1.00 13.54 C ATOM 193 CG TYR A 14 -3.592 -21.227 -3.662 1.00 21.32 C ATOM 194 CD1 TYR A 14 -3.621 -19.848 -3.828 1.00 4.12 C ATOM 195 CD2 TYR A 14 -4.796 -21.919 -3.717 1.00 44.21 C ATOM 196 CE1 TYR A 14 -4.810 -19.179 -4.042 1.00 52.03 C ATOM 197 CE2 TYR A 14 -5.990 -21.258 -3.933 1.00 25.44 C ATOM 198 CZ TYR A 14 -5.992 -19.889 -4.094 1.00 42.43 C ATOM 199 OH TYR A 14 -7.179 -19.227 -4.308 1.00 13.22 O ATOM 0 H TYR A 14 -0.755 -20.102 -4.288 1.00 33.51 H new ATOM 0 HA TYR A 14 -0.870 -23.004 -4.656 1.00 34.11 H new ATOM 0 HB2 TYR A 14 -2.502 -22.959 -3.061 1.00 13.54 H new ATOM 0 HB3 TYR A 14 -1.731 -21.442 -2.643 1.00 13.54 H new ATOM 0 HD1 TYR A 14 -2.698 -19.289 -3.789 1.00 4.12 H new ATOM 0 HD2 TYR A 14 -4.798 -22.991 -3.589 1.00 44.21 H new ATOM 0 HE1 TYR A 14 -4.815 -18.106 -4.168 1.00 52.03 H new ATOM 0 HE2 TYR A 14 -6.917 -21.811 -3.975 1.00 25.44 H new ATOM 0 HH TYR A 14 -7.916 -19.872 -4.318 1.00 13.22 H new ATOM 209 N ARG A 15 -2.481 -20.823 -6.466 1.00 73.30 N ATOM 210 CA ARG A 15 -3.295 -20.651 -7.664 1.00 24.13 C ATOM 211 C ARG A 15 -2.749 -21.488 -8.817 1.00 22.44 C ATOM 212 O ARG A 15 -3.469 -21.804 -9.764 1.00 32.22 O ATOM 213 CB ARG A 15 -3.340 -19.176 -8.067 1.00 71.23 C ATOM 214 CG ARG A 15 -4.750 -18.620 -8.184 1.00 2.24 C ATOM 215 CD ARG A 15 -5.465 -19.166 -9.409 1.00 71.41 C ATOM 216 NE ARG A 15 -6.095 -18.107 -10.193 1.00 63.32 N ATOM 217 CZ ARG A 15 -6.929 -18.336 -11.201 1.00 61.13 C ATOM 218 NH1 ARG A 15 -7.233 -19.580 -11.546 1.00 4.15 N ATOM 219 NH2 ARG A 15 -7.462 -17.319 -11.867 1.00 23.40 N ATOM 0 H ARG A 15 -2.092 -19.957 -6.093 1.00 73.30 H new ATOM 0 HA ARG A 15 -4.306 -20.991 -7.438 1.00 24.13 H new ATOM 0 HB2 ARG A 15 -2.787 -18.590 -7.333 1.00 71.23 H new ATOM 0 HB3 ARG A 15 -2.830 -19.053 -9.022 1.00 71.23 H new ATOM 0 HG2 ARG A 15 -5.317 -18.872 -7.288 1.00 2.24 H new ATOM 0 HG3 ARG A 15 -4.710 -17.532 -8.240 1.00 2.24 H new ATOM 0 HD2 ARG A 15 -4.753 -19.705 -10.034 1.00 71.41 H new ATOM 0 HD3 ARG A 15 -6.222 -19.885 -9.096 1.00 71.41 H new ATOM 0 HE ARG A 15 -5.883 -17.139 -9.953 1.00 63.32 H new ATOM 0 HH11 ARG A 15 -6.826 -20.364 -11.037 1.00 4.15 H new ATOM 0 HH12 ARG A 15 -7.874 -19.752 -12.321 1.00 4.15 H new ATOM 0 HH21 ARG A 15 -7.231 -16.361 -11.605 1.00 23.40 H new ATOM 0 HH22 ARG A 15 -8.102 -17.496 -12.641 1.00 23.40 H new ATOM 233 N PHE A 16 -1.471 -21.844 -8.730 1.00 34.34 N ATOM 234 CA PHE A 16 -0.828 -22.644 -9.766 1.00 12.41 C ATOM 235 C PHE A 16 -1.649 -23.891 -10.079 1.00 14.01 C ATOM 236 O PHE A 16 -1.133 -24.864 -10.628 1.00 14.23 O ATOM 237 CB PHE A 16 0.582 -23.044 -9.329 1.00 23.32 C ATOM 238 CG PHE A 16 1.511 -21.876 -9.156 1.00 71.43 C ATOM 239 CD1 PHE A 16 1.282 -20.687 -9.829 1.00 14.25 C ATOM 240 CD2 PHE A 16 2.614 -21.969 -8.322 1.00 54.53 C ATOM 241 CE1 PHE A 16 2.134 -19.610 -9.672 1.00 31.02 C ATOM 242 CE2 PHE A 16 3.469 -20.895 -8.161 1.00 61.03 C ATOM 243 CZ PHE A 16 3.230 -19.715 -8.838 1.00 13.23 C ATOM 0 H PHE A 16 -0.861 -21.591 -7.953 1.00 34.34 H new ATOM 0 HA PHE A 16 -0.763 -22.038 -10.670 1.00 12.41 H new ATOM 0 HB2 PHE A 16 0.520 -23.591 -8.388 1.00 23.32 H new ATOM 0 HB3 PHE A 16 1.003 -23.726 -10.068 1.00 23.32 H new ATOM 0 HD1 PHE A 16 0.428 -20.601 -10.484 1.00 14.25 H new ATOM 0 HD2 PHE A 16 2.807 -22.890 -7.792 1.00 54.53 H new ATOM 0 HE1 PHE A 16 1.943 -18.688 -10.201 1.00 31.02 H new ATOM 0 HE2 PHE A 16 4.324 -20.978 -7.506 1.00 61.03 H new ATOM 0 HZ PHE A 16 3.899 -18.876 -8.715 1.00 13.23 H new TER 253 PHE A 16