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) USER MOD Single : A 10 MET CE :methyl -168:sc= 0 (180deg=-0.173) USER MOD Single : A 11 GLN : amide:sc= -2.43 K(o=-2.4,f=-11!) 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 2.583 -0.524 -3.431 1.00 24.33 N ATOM 2 CA GLY A 1 1.851 -1.557 -2.721 1.00 50.23 C ATOM 3 C GLY A 1 2.728 -2.733 -2.341 1.00 44.02 C ATOM 4 O GLY A 1 2.543 -3.842 -2.842 1.00 13.32 O ATOM 0 H1 GLY A 1 1.939 0.257 -3.668 1.00 24.33 H new ATOM 0 H2 GLY A 1 3.353 -0.168 -2.829 1.00 24.33 H new ATOM 0 H3 GLY A 1 2.983 -0.920 -4.305 1.00 24.33 H new ATOM 0 HA2 GLY A 1 1.410 -1.131 -1.820 1.00 50.23 H new ATOM 0 HA3 GLY A 1 1.028 -1.908 -3.344 1.00 50.23 H new ATOM 8 N ALA A 2 3.688 -2.491 -1.455 1.00 4.14 N ATOM 9 CA ALA A 2 4.598 -3.539 -1.008 1.00 15.12 C ATOM 10 C ALA A 2 3.893 -4.515 -0.072 1.00 12.35 C ATOM 11 O ALA A 2 4.244 -5.692 -0.008 1.00 62.32 O ATOM 12 CB ALA A 2 5.810 -2.928 -0.321 1.00 63.22 C ATOM 0 H ALA A 2 3.856 -1.578 -1.032 1.00 4.14 H new ATOM 0 HA ALA A 2 4.933 -4.094 -1.885 1.00 15.12 H new ATOM 0 HB1 ALA A 2 6.481 -3.722 0.008 1.00 63.22 H new ATOM 0 HB2 ALA A 2 6.334 -2.276 -1.020 1.00 63.22 H new ATOM 0 HB3 ALA A 2 5.485 -2.348 0.542 1.00 63.22 H new ATOM 18 N ALA A 3 2.897 -4.017 0.654 1.00 2.44 N ATOM 19 CA ALA A 3 2.142 -4.845 1.586 1.00 25.13 C ATOM 20 C ALA A 3 1.319 -5.894 0.846 1.00 5.01 C ATOM 21 O ALA A 3 0.994 -6.946 1.398 1.00 10.23 O ATOM 22 CB ALA A 3 1.240 -3.978 2.452 1.00 23.10 C ATOM 0 H ALA A 3 2.594 -3.044 0.614 1.00 2.44 H new ATOM 0 HA ALA A 3 2.852 -5.365 2.228 1.00 25.13 H new ATOM 0 HB1 ALA A 3 0.682 -4.610 3.143 1.00 23.10 H new ATOM 0 HB2 ALA A 3 1.848 -3.271 3.017 1.00 23.10 H new ATOM 0 HB3 ALA A 3 0.543 -3.431 1.817 1.00 23.10 H new ATOM 28 N LEU A 4 0.985 -5.601 -0.406 1.00 21.32 N ATOM 29 CA LEU A 4 0.199 -6.519 -1.222 1.00 73.53 C ATOM 30 C LEU A 4 1.103 -7.489 -1.976 1.00 44.24 C ATOM 31 O LEU A 4 0.645 -8.511 -2.486 1.00 51.32 O ATOM 32 CB LEU A 4 -0.668 -5.739 -2.211 1.00 53.35 C ATOM 33 CG LEU A 4 -1.794 -6.525 -2.883 1.00 74.32 C ATOM 34 CD1 LEU A 4 -3.027 -6.558 -1.993 1.00 71.32 C ATOM 35 CD2 LEU A 4 -2.130 -5.923 -4.240 1.00 21.21 C ATOM 0 H LEU A 4 1.246 -4.735 -0.878 1.00 21.32 H new ATOM 0 HA LEU A 4 -0.446 -7.094 -0.558 1.00 73.53 H new ATOM 0 HB2 LEU A 4 -1.107 -4.890 -1.687 1.00 53.35 H new ATOM 0 HB3 LEU A 4 -0.021 -5.333 -2.989 1.00 53.35 H new ATOM 0 HG LEU A 4 -1.454 -7.549 -3.037 1.00 74.32 H new ATOM 0 HD11 LEU A 4 -3.818 -7.122 -2.488 1.00 71.32 H new ATOM 0 HD12 LEU A 4 -2.779 -7.036 -1.045 1.00 71.32 H new ATOM 0 HD13 LEU A 4 -3.369 -5.540 -1.807 1.00 71.32 H new ATOM 0 HD21 LEU A 4 -2.933 -6.496 -4.703 1.00 21.21 H new ATOM 0 HD22 LEU A 4 -2.450 -4.889 -4.110 1.00 21.21 H new ATOM 0 HD23 LEU A 4 -1.248 -5.953 -4.880 1.00 21.21 H new ATOM 47 N GLN A 5 2.390 -7.161 -2.041 1.00 31.23 N ATOM 48 CA GLN A 5 3.359 -8.004 -2.731 1.00 73.22 C ATOM 49 C GLN A 5 3.652 -9.267 -1.927 1.00 45.44 C ATOM 50 O GLN A 5 4.182 -10.243 -2.459 1.00 31.11 O ATOM 51 CB GLN A 5 4.655 -7.230 -2.979 1.00 75.24 C ATOM 52 CG GLN A 5 5.452 -7.744 -4.167 1.00 24.42 C ATOM 53 CD GLN A 5 6.755 -6.994 -4.363 1.00 60.34 C ATOM 54 OE1 GLN A 5 6.806 -5.992 -5.077 1.00 10.23 O ATOM 55 NE2 GLN A 5 7.818 -7.477 -3.730 1.00 53.11 N ATOM 0 H GLN A 5 2.785 -6.318 -1.624 1.00 31.23 H new ATOM 0 HA GLN A 5 2.931 -8.297 -3.689 1.00 73.22 H new ATOM 0 HB2 GLN A 5 4.416 -6.179 -3.140 1.00 75.24 H new ATOM 0 HB3 GLN A 5 5.276 -7.282 -2.085 1.00 75.24 H new ATOM 0 HG2 GLN A 5 5.665 -8.804 -4.026 1.00 24.42 H new ATOM 0 HG3 GLN A 5 4.848 -7.657 -5.070 1.00 24.42 H new ATOM 0 HE21 GLN A 5 7.730 -8.310 -3.148 1.00 53.11 H new ATOM 0 HE22 GLN A 5 8.722 -7.015 -3.826 1.00 53.11 H new ATOM 64 N ILE A 6 3.306 -9.239 -0.645 1.00 20.40 N ATOM 65 CA ILE A 6 3.532 -10.382 0.231 1.00 2.03 C ATOM 66 C ILE A 6 2.463 -11.450 0.029 1.00 13.13 C ATOM 67 O ILE A 6 2.753 -12.599 -0.304 1.00 33.11 O ATOM 68 CB ILE A 6 3.548 -9.961 1.713 1.00 51.13 C ATOM 69 CG1 ILE A 6 4.959 -9.545 2.132 1.00 3.13 C ATOM 70 CG2 ILE A 6 3.041 -11.095 2.591 1.00 30.00 C ATOM 71 CD1 ILE A 6 5.179 -8.048 2.113 1.00 31.44 C ATOM 0 H ILE A 6 2.868 -8.438 -0.190 1.00 20.40 H new ATOM 0 HA ILE A 6 4.507 -10.793 -0.032 1.00 2.03 H new ATOM 0 HB ILE A 6 2.885 -9.105 1.840 1.00 51.13 H new ATOM 0 HG12 ILE A 6 5.156 -9.920 3.136 1.00 3.13 H new ATOM 0 HG13 ILE A 6 5.681 -10.019 1.467 1.00 3.13 H new ATOM 0 HG21 ILE A 6 3.058 -10.782 3.635 1.00 30.00 H new ATOM 0 HG22 ILE A 6 2.020 -11.348 2.305 1.00 30.00 H new ATOM 0 HG23 ILE A 6 3.681 -11.968 2.463 1.00 30.00 H new ATOM 0 HD11 ILE A 6 6.201 -7.826 2.421 1.00 31.44 H new ATOM 0 HD12 ILE A 6 5.014 -7.669 1.105 1.00 31.44 H new ATOM 0 HD13 ILE A 6 4.481 -7.569 2.800 1.00 31.44 H new ATOM 83 N PRO A 7 1.195 -11.063 0.234 1.00 74.45 N ATOM 84 CA PRO A 7 0.055 -11.972 0.077 1.00 21.32 C ATOM 85 C PRO A 7 -0.191 -12.348 -1.380 1.00 21.21 C ATOM 86 O PRO A 7 -0.903 -13.309 -1.672 1.00 31.21 O ATOM 87 CB PRO A 7 -1.122 -11.163 0.627 1.00 51.12 C ATOM 88 CG PRO A 7 -0.717 -9.740 0.453 1.00 12.34 C ATOM 89 CD PRO A 7 0.776 -9.709 0.632 1.00 34.23 C ATOM 0 HA PRO A 7 0.216 -12.920 0.591 1.00 21.32 H new ATOM 0 HB2 PRO A 7 -2.041 -11.382 0.084 1.00 51.12 H new ATOM 0 HB3 PRO A 7 -1.308 -11.397 1.675 1.00 51.12 H new ATOM 0 HG2 PRO A 7 -0.999 -9.372 -0.533 1.00 12.34 H new ATOM 0 HG3 PRO A 7 -1.211 -9.101 1.185 1.00 12.34 H new ATOM 0 HD2 PRO A 7 1.240 -8.945 0.008 1.00 34.23 H new ATOM 0 HD3 PRO A 7 1.053 -9.489 1.663 1.00 34.23 H new ATOM 97 N PHE A 8 0.403 -11.585 -2.291 1.00 51.05 N ATOM 98 CA PHE A 8 0.248 -11.838 -3.719 1.00 75.12 C ATOM 99 C PHE A 8 1.150 -12.982 -4.170 1.00 65.51 C ATOM 100 O PHE A 8 0.849 -13.681 -5.137 1.00 40.14 O ATOM 101 CB PHE A 8 0.568 -10.575 -4.521 1.00 11.45 C ATOM 102 CG PHE A 8 0.584 -10.795 -6.006 1.00 61.01 C ATOM 103 CD1 PHE A 8 -0.426 -11.515 -6.624 1.00 42.11 C ATOM 104 CD2 PHE A 8 1.609 -10.282 -6.785 1.00 11.02 C ATOM 105 CE1 PHE A 8 -0.413 -11.720 -7.991 1.00 3.32 C ATOM 106 CE2 PHE A 8 1.627 -10.483 -8.152 1.00 61.32 C ATOM 107 CZ PHE A 8 0.614 -11.202 -8.756 1.00 23.30 C ATOM 0 H PHE A 8 0.996 -10.786 -2.066 1.00 51.05 H new ATOM 0 HA PHE A 8 -0.788 -12.122 -3.901 1.00 75.12 H new ATOM 0 HB2 PHE A 8 -0.169 -9.807 -4.284 1.00 11.45 H new ATOM 0 HB3 PHE A 8 1.539 -10.192 -4.208 1.00 11.45 H new ATOM 0 HD1 PHE A 8 -1.232 -11.921 -6.031 1.00 42.11 H new ATOM 0 HD2 PHE A 8 2.403 -9.718 -6.318 1.00 11.02 H new ATOM 0 HE1 PHE A 8 -1.205 -12.285 -8.460 1.00 3.32 H new ATOM 0 HE2 PHE A 8 2.432 -10.078 -8.747 1.00 61.32 H new ATOM 0 HZ PHE A 8 0.625 -11.359 -9.824 1.00 23.30 H new ATOM 117 N ALA A 9 2.260 -13.167 -3.462 1.00 33.42 N ATOM 118 CA ALA A 9 3.206 -14.227 -3.787 1.00 42.02 C ATOM 119 C ALA A 9 2.747 -15.566 -3.221 1.00 71.31 C ATOM 120 O ALA A 9 3.128 -16.625 -3.719 1.00 44.14 O ATOM 121 CB ALA A 9 4.591 -13.877 -3.263 1.00 30.01 C ATOM 0 H ALA A 9 2.526 -12.596 -2.660 1.00 33.42 H new ATOM 0 HA ALA A 9 3.252 -14.318 -4.872 1.00 42.02 H new ATOM 0 HB1 ALA A 9 5.287 -14.677 -3.513 1.00 30.01 H new ATOM 0 HB2 ALA A 9 4.928 -12.947 -3.720 1.00 30.01 H new ATOM 0 HB3 ALA A 9 4.551 -13.756 -2.181 1.00 30.01 H new ATOM 127 N MET A 10 1.927 -15.512 -2.177 1.00 34.11 N ATOM 128 CA MET A 10 1.415 -16.722 -1.544 1.00 22.14 C ATOM 129 C MET A 10 0.074 -17.127 -2.148 1.00 3.23 C ATOM 130 O MET A 10 -0.286 -18.303 -2.147 1.00 34.42 O ATOM 131 CB MET A 10 1.266 -16.510 -0.036 1.00 35.11 C ATOM 132 CG MET A 10 0.078 -15.638 0.340 1.00 24.32 C ATOM 133 SD MET A 10 -0.026 -15.334 2.114 1.00 25.34 S ATOM 134 CE MET A 10 -0.511 -16.953 2.708 1.00 63.25 C ATOM 0 H MET A 10 1.603 -14.644 -1.751 1.00 34.11 H new ATOM 0 HA MET A 10 2.130 -17.525 -1.722 1.00 22.14 H new ATOM 0 HB2 MET A 10 1.163 -17.480 0.451 1.00 35.11 H new ATOM 0 HB3 MET A 10 2.178 -16.054 0.351 1.00 35.11 H new ATOM 0 HG2 MET A 10 0.151 -14.685 -0.184 1.00 24.32 H new ATOM 0 HG3 MET A 10 -0.841 -16.118 0.003 1.00 24.32 H new ATOM 0 HE1 MET A 10 -0.822 -16.880 3.750 1.00 63.25 H new ATOM 0 HE2 MET A 10 -1.340 -17.328 2.107 1.00 63.25 H new ATOM 0 HE3 MET A 10 0.333 -17.638 2.628 1.00 63.25 H new ATOM 144 N GLN A 11 -0.659 -16.144 -2.662 1.00 22.54 N ATOM 145 CA GLN A 11 -1.960 -16.400 -3.268 1.00 12.25 C ATOM 146 C GLN A 11 -1.804 -16.959 -4.678 1.00 2.12 C ATOM 147 O GLN A 11 -2.665 -17.690 -5.165 1.00 32.41 O ATOM 148 CB GLN A 11 -2.790 -15.115 -3.304 1.00 70.35 C ATOM 149 CG GLN A 11 -2.345 -14.134 -4.377 1.00 3.14 C ATOM 150 CD GLN A 11 -3.109 -14.302 -5.675 1.00 10.50 C ATOM 151 OE1 GLN A 11 -2.715 -15.079 -6.545 1.00 1.21 O ATOM 152 NE2 GLN A 11 -4.210 -13.572 -5.813 1.00 3.52 N ATOM 0 H GLN A 11 -0.374 -15.165 -2.671 1.00 22.54 H new ATOM 0 HA GLN A 11 -2.477 -17.142 -2.659 1.00 12.25 H new ATOM 0 HB2 GLN A 11 -3.836 -15.372 -3.470 1.00 70.35 H new ATOM 0 HB3 GLN A 11 -2.732 -14.627 -2.331 1.00 70.35 H new ATOM 0 HG2 GLN A 11 -2.478 -13.116 -4.011 1.00 3.14 H new ATOM 0 HG3 GLN A 11 -1.280 -14.268 -4.567 1.00 3.14 H new ATOM 0 HE21 GLN A 11 -4.500 -12.940 -5.066 1.00 3.52 H new ATOM 0 HE22 GLN A 11 -4.765 -13.643 -6.666 1.00 3.52 H new ATOM 161 N MET A 12 -0.699 -16.609 -5.329 1.00 11.04 N ATOM 162 CA MET A 12 -0.430 -17.077 -6.683 1.00 61.02 C ATOM 163 C MET A 12 0.388 -18.365 -6.661 1.00 52.51 C ATOM 164 O MET A 12 0.352 -19.150 -7.608 1.00 0.21 O ATOM 165 CB MET A 12 0.312 -16.002 -7.479 1.00 52.44 C ATOM 166 CG MET A 12 -0.567 -15.274 -8.484 1.00 34.41 C ATOM 167 SD MET A 12 0.362 -14.656 -9.900 1.00 15.40 S ATOM 168 CE MET A 12 -0.553 -15.392 -11.253 1.00 2.03 C ATOM 0 H MET A 12 0.024 -16.003 -4.940 1.00 11.04 H new ATOM 0 HA MET A 12 -1.385 -17.282 -7.166 1.00 61.02 H new ATOM 0 HB2 MET A 12 0.735 -15.275 -6.786 1.00 52.44 H new ATOM 0 HB3 MET A 12 1.147 -16.463 -8.006 1.00 52.44 H new ATOM 0 HG2 MET A 12 -1.348 -15.949 -8.834 1.00 34.41 H new ATOM 0 HG3 MET A 12 -1.064 -14.440 -7.989 1.00 34.41 H new ATOM 0 HE1 MET A 12 -0.099 -15.101 -12.200 1.00 2.03 H new ATOM 0 HE2 MET A 12 -0.532 -16.478 -11.158 1.00 2.03 H new ATOM 0 HE3 MET A 12 -1.586 -15.045 -11.225 1.00 2.03 H new ATOM 178 N ALA A 13 1.124 -18.574 -5.575 1.00 22.02 N ATOM 179 CA ALA A 13 1.949 -19.767 -5.429 1.00 41.15 C ATOM 180 C ALA A 13 1.096 -21.031 -5.455 1.00 1.35 C ATOM 181 O ALA A 13 1.502 -22.054 -6.005 1.00 71.34 O ATOM 182 CB ALA A 13 2.755 -19.697 -4.141 1.00 23.41 C ATOM 0 H ALA A 13 1.166 -17.933 -4.783 1.00 22.02 H new ATOM 0 HA ALA A 13 2.638 -19.808 -6.273 1.00 41.15 H new ATOM 0 HB1 ALA A 13 3.366 -20.594 -4.045 1.00 23.41 H new ATOM 0 HB2 ALA A 13 3.400 -18.819 -4.163 1.00 23.41 H new ATOM 0 HB3 ALA A 13 2.077 -19.628 -3.291 1.00 23.41 H new ATOM 188 N TYR A 14 -0.086 -20.953 -4.854 1.00 53.54 N ATOM 189 CA TYR A 14 -0.995 -22.092 -4.805 1.00 53.53 C ATOM 190 C TYR A 14 -1.957 -22.073 -5.990 1.00 1.44 C ATOM 191 O TYR A 14 -2.403 -23.120 -6.458 1.00 41.02 O ATOM 192 CB TYR A 14 -1.783 -22.086 -3.494 1.00 51.12 C ATOM 193 CG TYR A 14 -3.144 -21.438 -3.608 1.00 52.44 C ATOM 194 CD1 TYR A 14 -3.271 -20.059 -3.722 1.00 11.53 C ATOM 195 CD2 TYR A 14 -4.303 -22.204 -3.602 1.00 53.40 C ATOM 196 CE1 TYR A 14 -4.513 -19.462 -3.826 1.00 3.43 C ATOM 197 CE2 TYR A 14 -5.549 -21.615 -3.707 1.00 22.51 C ATOM 198 CZ TYR A 14 -5.648 -20.244 -3.818 1.00 73.33 C ATOM 199 OH TYR A 14 -6.887 -19.654 -3.922 1.00 33.44 O ATOM 0 H TYR A 14 -0.437 -20.113 -4.394 1.00 53.54 H new ATOM 0 HA TYR A 14 -0.399 -23.003 -4.859 1.00 53.53 H new ATOM 0 HB2 TYR A 14 -1.907 -23.113 -3.150 1.00 51.12 H new ATOM 0 HB3 TYR A 14 -1.203 -21.562 -2.734 1.00 51.12 H new ATOM 0 HD1 TYR A 14 -2.384 -19.443 -3.729 1.00 11.53 H new ATOM 0 HD2 TYR A 14 -4.229 -23.278 -3.514 1.00 53.40 H new ATOM 0 HE1 TYR A 14 -4.594 -18.389 -3.913 1.00 3.43 H new ATOM 0 HE2 TYR A 14 -6.440 -22.225 -3.702 1.00 22.51 H new ATOM 0 HH TYR A 14 -7.581 -20.345 -3.902 1.00 33.44 H new ATOM 209 N ARG A 15 -2.271 -20.874 -6.469 1.00 14.52 N ATOM 210 CA ARG A 15 -3.180 -20.716 -7.598 1.00 32.31 C ATOM 211 C ARG A 15 -2.670 -21.480 -8.817 1.00 13.23 C ATOM 212 O ARG A 15 -3.438 -21.811 -9.721 1.00 3.13 O ATOM 213 CB ARG A 15 -3.347 -19.235 -7.943 1.00 60.44 C ATOM 214 CG ARG A 15 -4.793 -18.768 -7.939 1.00 33.03 C ATOM 215 CD ARG A 15 -5.501 -19.133 -9.234 1.00 60.32 C ATOM 216 NE ARG A 15 -5.731 -17.965 -10.080 1.00 73.31 N ATOM 217 CZ ARG A 15 -6.625 -17.934 -11.063 1.00 25.32 C ATOM 218 NH1 ARG A 15 -7.368 -19.001 -11.322 1.00 22.35 N ATOM 219 NH2 ARG A 15 -6.776 -16.834 -11.789 1.00 11.02 N ATOM 0 H ARG A 15 -1.909 -19.998 -6.093 1.00 14.52 H new ATOM 0 HA ARG A 15 -4.149 -21.126 -7.313 1.00 32.31 H new ATOM 0 HB2 ARG A 15 -2.779 -18.638 -7.229 1.00 60.44 H new ATOM 0 HB3 ARG A 15 -2.917 -19.049 -8.927 1.00 60.44 H new ATOM 0 HG2 ARG A 15 -5.319 -19.217 -7.097 1.00 33.03 H new ATOM 0 HG3 ARG A 15 -4.827 -17.688 -7.797 1.00 33.03 H new ATOM 0 HD2 ARG A 15 -4.904 -19.864 -9.780 1.00 60.32 H new ATOM 0 HD3 ARG A 15 -6.455 -19.608 -9.004 1.00 60.32 H new ATOM 0 HE ARG A 15 -5.175 -17.127 -9.907 1.00 73.31 H new ATOM 0 HH11 ARG A 15 -7.254 -19.849 -10.766 1.00 22.35 H new ATOM 0 HH12 ARG A 15 -8.053 -18.974 -12.077 1.00 22.35 H new ATOM 0 HH21 ARG A 15 -6.206 -16.011 -11.593 1.00 11.02 H new ATOM 0 HH22 ARG A 15 -7.462 -16.811 -12.543 1.00 11.02 H new ATOM 233 N PHE A 16 -1.370 -21.755 -8.834 1.00 74.54 N ATOM 234 CA PHE A 16 -0.757 -22.478 -9.943 1.00 33.45 C ATOM 235 C PHE A 16 -1.521 -23.765 -10.241 1.00 61.23 C ATOM 236 O PHE A 16 -0.934 -24.766 -10.651 1.00 4.15 O ATOM 237 CB PHE A 16 0.704 -22.802 -9.622 1.00 54.43 C ATOM 238 CG PHE A 16 1.569 -21.583 -9.474 1.00 53.34 C ATOM 239 CD1 PHE A 16 1.218 -20.390 -10.085 1.00 51.43 C ATOM 240 CD2 PHE A 16 2.733 -21.630 -8.725 1.00 20.23 C ATOM 241 CE1 PHE A 16 2.012 -19.266 -9.951 1.00 14.01 C ATOM 242 CE2 PHE A 16 3.530 -20.510 -8.586 1.00 43.24 C ATOM 243 CZ PHE A 16 3.170 -19.327 -9.201 1.00 51.42 C ATOM 0 H PHE A 16 -0.721 -21.489 -8.094 1.00 74.54 H new ATOM 0 HA PHE A 16 -0.795 -21.840 -10.826 1.00 33.45 H new ATOM 0 HB2 PHE A 16 0.745 -23.381 -8.700 1.00 54.43 H new ATOM 0 HB3 PHE A 16 1.110 -23.432 -10.413 1.00 54.43 H new ATOM 0 HD1 PHE A 16 0.314 -20.337 -10.673 1.00 51.43 H new ATOM 0 HD2 PHE A 16 3.021 -22.553 -8.244 1.00 20.23 H new ATOM 0 HE1 PHE A 16 1.727 -18.342 -10.432 1.00 14.01 H new ATOM 0 HE2 PHE A 16 4.434 -20.560 -7.997 1.00 43.24 H new ATOM 0 HZ PHE A 16 3.793 -18.451 -9.096 1.00 51.42 H new TER 253 PHE A 16