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+ -171:sc=-0.00304 (180deg=-0.101) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.18 K(o=-1.2,f=-3.4!) 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 3.116 0.163 1.029 1.00 14.31 N ATOM 2 CA GLY A 1 2.954 0.080 -0.411 1.00 10.24 C ATOM 3 C GLY A 1 3.107 -1.335 -0.931 1.00 31.45 C ATOM 4 O GLY A 1 2.420 -1.736 -1.870 1.00 24.31 O ATOM 0 H1 GLY A 1 2.854 1.116 1.354 1.00 14.31 H new ATOM 0 H2 GLY A 1 2.503 -0.540 1.488 1.00 14.31 H new ATOM 0 H3 GLY A 1 4.108 -0.027 1.278 1.00 14.31 H new ATOM 0 HA2 GLY A 1 1.970 0.460 -0.685 1.00 10.24 H new ATOM 0 HA3 GLY A 1 3.690 0.723 -0.894 1.00 10.24 H new ATOM 8 N ALA A 2 4.011 -2.094 -0.320 1.00 31.15 N ATOM 9 CA ALA A 2 4.252 -3.473 -0.726 1.00 54.02 C ATOM 10 C ALA A 2 3.453 -4.446 0.134 1.00 22.43 C ATOM 11 O ALA A 2 3.840 -5.603 0.302 1.00 50.51 O ATOM 12 CB ALA A 2 5.737 -3.794 -0.650 1.00 71.10 C ATOM 0 H ALA A 2 4.589 -1.777 0.458 1.00 31.15 H new ATOM 0 HA ALA A 2 3.920 -3.585 -1.758 1.00 54.02 H new ATOM 0 HB1 ALA A 2 5.902 -4.827 -0.956 1.00 71.10 H new ATOM 0 HB2 ALA A 2 6.288 -3.127 -1.313 1.00 71.10 H new ATOM 0 HB3 ALA A 2 6.087 -3.658 0.373 1.00 71.10 H new ATOM 18 N ALA A 3 2.338 -3.971 0.678 1.00 12.41 N ATOM 19 CA ALA A 3 1.485 -4.800 1.520 1.00 15.43 C ATOM 20 C ALA A 3 0.787 -5.879 0.700 1.00 34.44 C ATOM 21 O ALA A 3 0.469 -6.954 1.212 1.00 1.00 O ATOM 22 CB ALA A 3 0.460 -3.938 2.243 1.00 33.33 C ATOM 0 H ALA A 3 2.004 -3.016 0.551 1.00 12.41 H new ATOM 0 HA ALA A 3 2.115 -5.293 2.260 1.00 15.43 H new ATOM 0 HB1 ALA A 3 -0.171 -4.570 2.868 1.00 33.33 H new ATOM 0 HB2 ALA A 3 0.974 -3.208 2.867 1.00 33.33 H new ATOM 0 HB3 ALA A 3 -0.159 -3.418 1.512 1.00 33.33 H new ATOM 28 N LEU A 4 0.550 -5.588 -0.574 1.00 13.42 N ATOM 29 CA LEU A 4 -0.112 -6.534 -1.465 1.00 62.12 C ATOM 30 C LEU A 4 0.906 -7.445 -2.144 1.00 72.31 C ATOM 31 O LEU A 4 0.549 -8.482 -2.702 1.00 34.40 O ATOM 32 CB LEU A 4 -0.928 -5.786 -2.521 1.00 4.21 C ATOM 33 CG LEU A 4 -1.946 -6.621 -3.299 1.00 4.34 C ATOM 34 CD1 LEU A 4 -3.329 -6.485 -2.683 1.00 14.32 C ATOM 35 CD2 LEU A 4 -1.968 -6.206 -4.763 1.00 32.24 C ATOM 0 H LEU A 4 0.807 -4.704 -1.013 1.00 13.42 H new ATOM 0 HA LEU A 4 -0.783 -7.151 -0.867 1.00 62.12 H new ATOM 0 HB2 LEU A 4 -1.457 -4.969 -2.031 1.00 4.21 H new ATOM 0 HB3 LEU A 4 -0.237 -5.336 -3.234 1.00 4.21 H new ATOM 0 HG LEU A 4 -1.648 -7.668 -3.244 1.00 4.34 H new ATOM 0 HD11 LEU A 4 -4.040 -7.086 -3.250 1.00 14.32 H new ATOM 0 HD12 LEU A 4 -3.303 -6.832 -1.650 1.00 14.32 H new ATOM 0 HD13 LEU A 4 -3.637 -5.440 -2.707 1.00 14.32 H new ATOM 0 HD21 LEU A 4 -2.698 -6.810 -5.302 1.00 32.24 H new ATOM 0 HD22 LEU A 4 -2.242 -5.154 -4.839 1.00 32.24 H new ATOM 0 HD23 LEU A 4 -0.980 -6.356 -5.199 1.00 32.24 H new ATOM 47 N GLN A 5 2.174 -7.051 -2.090 1.00 71.12 N ATOM 48 CA GLN A 5 3.243 -7.834 -2.699 1.00 1.21 C ATOM 49 C GLN A 5 3.529 -9.091 -1.884 1.00 73.25 C ATOM 50 O GLN A 5 4.153 -10.032 -2.376 1.00 3.22 O ATOM 51 CB GLN A 5 4.514 -6.991 -2.821 1.00 61.54 C ATOM 52 CG GLN A 5 5.252 -7.190 -4.136 1.00 35.53 C ATOM 53 CD GLN A 5 6.697 -6.740 -4.068 1.00 25.34 C ATOM 54 OE1 GLN A 5 7.005 -5.683 -3.517 1.00 2.14 O ATOM 55 NE2 GLN A 5 7.595 -7.543 -4.629 1.00 14.53 N ATOM 0 H GLN A 5 2.486 -6.195 -1.631 1.00 71.12 H new ATOM 0 HA GLN A 5 2.917 -8.135 -3.695 1.00 1.21 H new ATOM 0 HB2 GLN A 5 4.253 -5.938 -2.716 1.00 61.54 H new ATOM 0 HB3 GLN A 5 5.184 -7.237 -1.997 1.00 61.54 H new ATOM 0 HG2 GLN A 5 5.216 -8.244 -4.412 1.00 35.53 H new ATOM 0 HG3 GLN A 5 4.740 -6.637 -4.923 1.00 35.53 H new ATOM 0 HE21 GLN A 5 7.296 -8.410 -5.075 1.00 14.53 H new ATOM 0 HE22 GLN A 5 8.584 -7.292 -4.613 1.00 14.53 H new ATOM 64 N ILE A 6 3.068 -9.100 -0.638 1.00 62.22 N ATOM 65 CA ILE A 6 3.274 -10.242 0.243 1.00 31.55 C ATOM 66 C ILE A 6 2.282 -11.360 -0.064 1.00 4.43 C ATOM 67 O ILE A 6 2.659 -12.488 -0.381 1.00 41.13 O ATOM 68 CB ILE A 6 3.137 -9.843 1.724 1.00 13.54 C ATOM 69 CG1 ILE A 6 4.482 -9.363 2.273 1.00 65.44 C ATOM 70 CG2 ILE A 6 2.612 -11.013 2.543 1.00 53.34 C ATOM 71 CD1 ILE A 6 5.530 -10.452 2.338 1.00 24.34 C ATOM 0 H ILE A 6 2.550 -8.329 -0.216 1.00 62.22 H new ATOM 0 HA ILE A 6 4.288 -10.599 0.063 1.00 31.55 H new ATOM 0 HB ILE A 6 2.422 -9.023 1.798 1.00 13.54 H new ATOM 0 HG12 ILE A 6 4.852 -8.551 1.647 1.00 65.44 H new ATOM 0 HG13 ILE A 6 4.332 -8.953 3.272 1.00 65.44 H new ATOM 0 HG21 ILE A 6 2.521 -10.714 3.587 1.00 53.34 H new ATOM 0 HG22 ILE A 6 1.635 -11.312 2.165 1.00 53.34 H new ATOM 0 HG23 ILE A 6 3.304 -11.852 2.464 1.00 53.34 H new ATOM 0 HD11 ILE A 6 6.458 -10.041 2.736 1.00 24.34 H new ATOM 0 HD12 ILE A 6 5.181 -11.255 2.987 1.00 24.34 H new ATOM 0 HD13 ILE A 6 5.708 -10.846 1.337 1.00 24.34 H new ATOM 83 N PRO A 7 0.983 -11.040 0.031 1.00 61.12 N ATOM 84 CA PRO A 7 -0.090 -12.002 -0.235 1.00 71.45 C ATOM 85 C PRO A 7 -0.187 -12.369 -1.712 1.00 41.15 C ATOM 86 O PRO A 7 -0.821 -13.359 -2.076 1.00 72.44 O ATOM 87 CB PRO A 7 -1.351 -11.261 0.215 1.00 32.03 C ATOM 88 CG PRO A 7 -1.006 -9.817 0.093 1.00 62.00 C ATOM 89 CD PRO A 7 0.462 -9.715 0.404 1.00 12.53 C ATOM 0 HA PRO A 7 0.073 -12.947 0.283 1.00 71.45 H new ATOM 0 HB2 PRO A 7 -2.206 -11.518 -0.411 1.00 32.03 H new ATOM 0 HB3 PRO A 7 -1.617 -11.519 1.240 1.00 32.03 H new ATOM 0 HG2 PRO A 7 -1.219 -9.448 -0.910 1.00 62.00 H new ATOM 0 HG3 PRO A 7 -1.595 -9.215 0.785 1.00 62.00 H new ATOM 0 HD2 PRO A 7 0.940 -8.920 -0.168 1.00 12.53 H new ATOM 0 HD3 PRO A 7 0.635 -9.497 1.458 1.00 12.53 H new ATOM 97 N PHE A 8 0.446 -11.564 -2.560 1.00 23.33 N ATOM 98 CA PHE A 8 0.431 -11.804 -3.998 1.00 71.10 C ATOM 99 C PHE A 8 1.280 -13.020 -4.356 1.00 23.22 C ATOM 100 O PHE A 8 0.967 -13.756 -5.292 1.00 4.45 O ATOM 101 CB PHE A 8 0.943 -10.572 -4.747 1.00 73.13 C ATOM 102 CG PHE A 8 1.083 -10.786 -6.227 1.00 65.33 C ATOM 103 CD1 PHE A 8 0.070 -11.392 -6.952 1.00 61.24 C ATOM 104 CD2 PHE A 8 2.229 -10.381 -6.893 1.00 72.25 C ATOM 105 CE1 PHE A 8 0.198 -11.591 -8.314 1.00 75.11 C ATOM 106 CE2 PHE A 8 2.362 -10.577 -8.255 1.00 73.13 C ATOM 107 CZ PHE A 8 1.344 -11.182 -8.967 1.00 1.04 C ATOM 0 H PHE A 8 0.976 -10.740 -2.276 1.00 23.33 H new ATOM 0 HA PHE A 8 -0.598 -12.001 -4.297 1.00 71.10 H new ATOM 0 HB2 PHE A 8 0.261 -9.740 -4.571 1.00 73.13 H new ATOM 0 HB3 PHE A 8 1.911 -10.283 -4.337 1.00 73.13 H new ATOM 0 HD1 PHE A 8 -0.830 -11.712 -6.448 1.00 61.24 H new ATOM 0 HD2 PHE A 8 3.027 -9.907 -6.342 1.00 72.25 H new ATOM 0 HE1 PHE A 8 -0.598 -12.066 -8.867 1.00 75.11 H new ATOM 0 HE2 PHE A 8 3.261 -10.258 -8.762 1.00 73.13 H new ATOM 0 HZ PHE A 8 1.444 -11.335 -10.031 1.00 1.04 H new ATOM 117 N ALA A 9 2.357 -13.224 -3.604 1.00 31.32 N ATOM 118 CA ALA A 9 3.251 -14.351 -3.840 1.00 21.02 C ATOM 119 C ALA A 9 2.689 -15.634 -3.237 1.00 55.11 C ATOM 120 O ALA A 9 3.035 -16.735 -3.664 1.00 11.02 O ATOM 121 CB ALA A 9 4.631 -14.058 -3.269 1.00 72.42 C ATOM 0 H ALA A 9 2.631 -12.624 -2.826 1.00 31.32 H new ATOM 0 HA ALA A 9 3.338 -14.495 -4.917 1.00 21.02 H new ATOM 0 HB1 ALA A 9 5.289 -14.908 -3.452 1.00 72.42 H new ATOM 0 HB2 ALA A 9 5.043 -13.170 -3.750 1.00 72.42 H new ATOM 0 HB3 ALA A 9 4.552 -13.886 -2.196 1.00 72.42 H new ATOM 127 N MET A 10 1.820 -15.484 -2.243 1.00 12.44 N ATOM 128 CA MET A 10 1.209 -16.631 -1.582 1.00 22.31 C ATOM 129 C MET A 10 -0.113 -17.002 -2.247 1.00 3.31 C ATOM 130 O MET A 10 -0.516 -18.164 -2.241 1.00 64.51 O ATOM 131 CB MET A 10 0.981 -16.331 -0.099 1.00 62.51 C ATOM 132 CG MET A 10 2.268 -16.200 0.699 1.00 21.43 C ATOM 133 SD MET A 10 2.217 -17.113 2.254 1.00 42.24 S ATOM 134 CE MET A 10 2.233 -15.768 3.436 1.00 3.24 C ATOM 0 H MET A 10 1.523 -14.579 -1.878 1.00 12.44 H new ATOM 0 HA MET A 10 1.891 -17.476 -1.673 1.00 22.31 H new ATOM 0 HB2 MET A 10 0.410 -15.407 -0.007 1.00 62.51 H new ATOM 0 HB3 MET A 10 0.373 -17.125 0.335 1.00 62.51 H new ATOM 0 HG2 MET A 10 3.102 -16.561 0.097 1.00 21.43 H new ATOM 0 HG3 MET A 10 2.457 -15.147 0.907 1.00 21.43 H new ATOM 0 HE1 MET A 10 2.205 -16.172 4.448 1.00 3.24 H new ATOM 0 HE2 MET A 10 3.141 -15.180 3.305 1.00 3.24 H new ATOM 0 HE3 MET A 10 1.363 -15.132 3.275 1.00 3.24 H new ATOM 144 N GLN A 11 -0.782 -16.006 -2.818 1.00 51.32 N ATOM 145 CA GLN A 11 -2.059 -16.228 -3.486 1.00 70.20 C ATOM 146 C GLN A 11 -1.852 -16.848 -4.864 1.00 21.30 C ATOM 147 O GLN A 11 -2.719 -17.558 -5.372 1.00 60.33 O ATOM 148 CB GLN A 11 -2.827 -14.912 -3.616 1.00 43.44 C ATOM 149 CG GLN A 11 -2.272 -13.988 -4.689 1.00 15.32 C ATOM 150 CD GLN A 11 -3.030 -14.093 -5.998 1.00 3.21 C ATOM 151 OE1 GLN A 11 -3.509 -15.165 -6.367 1.00 22.41 O ATOM 152 NE2 GLN A 11 -3.142 -12.977 -6.708 1.00 41.44 N ATOM 0 H GLN A 11 -0.461 -15.038 -2.832 1.00 51.32 H new ATOM 0 HA GLN A 11 -2.641 -16.921 -2.879 1.00 70.20 H new ATOM 0 HB2 GLN A 11 -3.871 -15.131 -3.841 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -2.809 -14.394 -2.657 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -2.311 -12.959 -4.332 1.00 15.32 H new ATOM 0 HG3 GLN A 11 -1.222 -14.226 -4.861 1.00 15.32 H new ATOM 0 HE21 GLN A 11 -2.729 -12.110 -6.364 1.00 41.44 H new ATOM 0 HE22 GLN A 11 -3.641 -12.986 -7.598 1.00 41.44 H new ATOM 161 N MET A 12 -0.698 -16.575 -5.463 1.00 44.41 N ATOM 162 CA MET A 12 -0.377 -17.107 -6.782 1.00 43.34 C ATOM 163 C MET A 12 0.377 -18.428 -6.667 1.00 52.01 C ATOM 164 O MET A 12 0.355 -19.248 -7.585 1.00 12.34 O ATOM 165 CB MET A 12 0.458 -16.098 -7.574 1.00 14.33 C ATOM 166 CG MET A 12 -0.374 -15.181 -8.456 1.00 62.15 C ATOM 167 SD MET A 12 -0.399 -15.712 -10.180 1.00 13.35 S ATOM 168 CE MET A 12 -2.145 -16.044 -10.405 1.00 63.55 C ATOM 0 H MET A 12 0.031 -15.988 -5.056 1.00 44.41 H new ATOM 0 HA MET A 12 -1.313 -17.288 -7.310 1.00 43.34 H new ATOM 0 HB2 MET A 12 1.037 -15.492 -6.878 1.00 14.33 H new ATOM 0 HB3 MET A 12 1.172 -16.638 -8.196 1.00 14.33 H new ATOM 0 HG2 MET A 12 -1.395 -15.145 -8.076 1.00 62.15 H new ATOM 0 HG3 MET A 12 0.023 -14.168 -8.397 1.00 62.15 H new ATOM 0 HE1 MET A 12 -2.322 -16.383 -11.426 1.00 63.55 H new ATOM 0 HE2 MET A 12 -2.461 -16.818 -9.706 1.00 63.55 H new ATOM 0 HE3 MET A 12 -2.715 -15.133 -10.221 1.00 63.55 H new ATOM 178 N ALA A 13 1.043 -18.627 -5.534 1.00 72.44 N ATOM 179 CA ALA A 13 1.801 -19.850 -5.299 1.00 44.33 C ATOM 180 C ALA A 13 0.892 -21.074 -5.326 1.00 2.44 C ATOM 181 O ALA A 13 1.279 -22.136 -5.814 1.00 53.42 O ATOM 182 CB ALA A 13 2.539 -19.766 -3.971 1.00 53.11 C ATOM 0 H ALA A 13 1.073 -17.957 -4.765 1.00 72.44 H new ATOM 0 HA ALA A 13 2.531 -19.956 -6.102 1.00 44.33 H new ATOM 0 HB1 ALA A 13 3.101 -20.686 -3.808 1.00 53.11 H new ATOM 0 HB2 ALA A 13 3.226 -18.920 -3.989 1.00 53.11 H new ATOM 0 HB3 ALA A 13 1.820 -19.632 -3.163 1.00 53.11 H new ATOM 188 N TYR A 14 -0.316 -20.918 -4.797 1.00 33.33 N ATOM 189 CA TYR A 14 -1.279 -22.012 -4.757 1.00 35.32 C ATOM 190 C TYR A 14 -2.173 -21.997 -5.993 1.00 41.14 C ATOM 191 O TYR A 14 -2.642 -23.041 -6.447 1.00 44.13 O ATOM 192 CB TYR A 14 -2.137 -21.919 -3.493 1.00 63.14 C ATOM 193 CG TYR A 14 -3.458 -21.216 -3.708 1.00 44.44 C ATOM 194 CD1 TYR A 14 -3.513 -19.838 -3.879 1.00 53.35 C ATOM 195 CD2 TYR A 14 -4.650 -21.928 -3.740 1.00 21.15 C ATOM 196 CE1 TYR A 14 -4.718 -19.190 -4.076 1.00 21.45 C ATOM 197 CE2 TYR A 14 -5.859 -21.289 -3.936 1.00 62.45 C ATOM 198 CZ TYR A 14 -5.888 -19.921 -4.104 1.00 3.52 C ATOM 199 OH TYR A 14 -7.090 -19.280 -4.299 1.00 31.42 O ATOM 0 H TYR A 14 -0.652 -20.045 -4.390 1.00 33.33 H new ATOM 0 HA TYR A 14 -0.724 -22.950 -4.744 1.00 35.32 H new ATOM 0 HB2 TYR A 14 -2.327 -22.925 -3.118 1.00 63.14 H new ATOM 0 HB3 TYR A 14 -1.576 -21.392 -2.721 1.00 63.14 H new ATOM 0 HD1 TYR A 14 -2.599 -19.264 -3.858 1.00 53.35 H new ATOM 0 HD2 TYR A 14 -4.631 -23.000 -3.609 1.00 21.15 H new ATOM 0 HE1 TYR A 14 -4.744 -18.118 -4.207 1.00 21.45 H new ATOM 0 HE2 TYR A 14 -6.777 -21.858 -3.958 1.00 62.45 H new ATOM 0 HH TYR A 14 -7.816 -19.938 -4.293 1.00 31.42 H new ATOM 209 N ARG A 15 -2.404 -20.805 -6.534 1.00 3.23 N ATOM 210 CA ARG A 15 -3.241 -20.652 -7.717 1.00 40.33 C ATOM 211 C ARG A 15 -2.701 -21.484 -8.877 1.00 31.14 C ATOM 212 O ARG A 15 -3.432 -21.816 -9.810 1.00 34.12 O ATOM 213 CB ARG A 15 -3.319 -19.179 -8.126 1.00 34.53 C ATOM 214 CG ARG A 15 -4.740 -18.648 -8.218 1.00 54.02 C ATOM 215 CD ARG A 15 -5.535 -19.367 -9.297 1.00 42.24 C ATOM 216 NE ARG A 15 -6.304 -18.438 -10.121 1.00 61.02 N ATOM 217 CZ ARG A 15 -7.227 -18.822 -10.995 1.00 72.45 C ATOM 218 NH1 ARG A 15 -7.495 -20.111 -11.158 1.00 51.34 N ATOM 219 NH2 ARG A 15 -7.885 -17.917 -11.709 1.00 30.34 N ATOM 0 H ARG A 15 -2.023 -19.931 -6.171 1.00 3.23 H new ATOM 0 HA ARG A 15 -4.241 -21.008 -7.471 1.00 40.33 H new ATOM 0 HB2 ARG A 15 -2.762 -18.580 -7.405 1.00 34.53 H new ATOM 0 HB3 ARG A 15 -2.829 -19.052 -9.092 1.00 34.53 H new ATOM 0 HG2 ARG A 15 -5.238 -18.769 -7.256 1.00 54.02 H new ATOM 0 HG3 ARG A 15 -4.717 -17.580 -8.432 1.00 54.02 H new ATOM 0 HD2 ARG A 15 -4.854 -19.935 -9.931 1.00 42.24 H new ATOM 0 HD3 ARG A 15 -6.211 -20.084 -8.832 1.00 42.24 H new ATOM 0 HE ARG A 15 -6.122 -17.440 -10.020 1.00 61.02 H new ATOM 0 HH11 ARG A 15 -6.992 -20.810 -10.611 1.00 51.34 H new ATOM 0 HH12 ARG A 15 -8.204 -20.403 -11.830 1.00 51.34 H new ATOM 0 HH21 ARG A 15 -7.682 -16.925 -11.587 1.00 30.34 H new ATOM 0 HH22 ARG A 15 -8.594 -18.214 -12.380 1.00 30.34 H new ATOM 233 N PHE A 16 -1.416 -21.818 -8.811 1.00 14.42 N ATOM 234 CA PHE A 16 -0.778 -22.610 -9.855 1.00 43.24 C ATOM 235 C PHE A 16 -1.582 -23.873 -10.148 1.00 63.20 C ATOM 236 O PHE A 16 -1.062 -24.985 -10.061 1.00 70.01 O ATOM 237 CB PHE A 16 0.648 -22.983 -9.442 1.00 55.14 C ATOM 238 CG PHE A 16 1.558 -21.798 -9.292 1.00 13.33 C ATOM 239 CD1 PHE A 16 1.294 -20.615 -9.964 1.00 12.03 C ATOM 240 CD2 PHE A 16 2.677 -21.866 -8.478 1.00 11.12 C ATOM 241 CE1 PHE A 16 2.130 -19.523 -9.827 1.00 62.23 C ATOM 242 CE2 PHE A 16 3.517 -20.777 -8.337 1.00 72.22 C ATOM 243 CZ PHE A 16 3.242 -19.604 -9.012 1.00 43.01 C ATOM 0 H PHE A 16 -0.797 -21.552 -8.045 1.00 14.42 H new ATOM 0 HA PHE A 16 -0.740 -22.007 -10.762 1.00 43.24 H new ATOM 0 HB2 PHE A 16 0.614 -23.527 -8.498 1.00 55.14 H new ATOM 0 HB3 PHE A 16 1.067 -23.661 -10.185 1.00 55.14 H new ATOM 0 HD1 PHE A 16 0.425 -20.546 -10.602 1.00 12.03 H new ATOM 0 HD2 PHE A 16 2.896 -22.781 -7.947 1.00 11.12 H new ATOM 0 HE1 PHE A 16 1.914 -18.607 -10.357 1.00 62.23 H new ATOM 0 HE2 PHE A 16 4.387 -20.844 -7.700 1.00 72.22 H new ATOM 0 HZ PHE A 16 3.896 -18.751 -8.903 1.00 43.01 H new TER 253 PHE A 16