USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 131 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0375 K(o=-0.038,f=-1.1) USER MOD Single : A 15 THR OG1 : rot -31:sc= 0.828 USER MOD Single : A 17 LYS NZ :NH3+ -127:sc= -0.129 (180deg=-0.772) USER MOD Single : A 19 GLN :FLIP amide:sc= 1.27 F(o=-0.79,f=1.3) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.307 -4.156 -11.371 1.00 20.12 N ATOM 94 CA PRO A 7 4.469 -3.229 -12.137 1.00 34.13 C ATOM 95 C PRO A 7 3.251 -3.917 -12.746 1.00 3.53 C ATOM 96 O PRO A 7 2.971 -5.079 -12.451 1.00 3.20 O ATOM 97 CB PRO A 7 5.407 -2.729 -13.238 1.00 21.21 C ATOM 98 CG PRO A 7 6.414 -3.815 -13.399 1.00 5.12 C ATOM 99 CD PRO A 7 6.596 -4.417 -12.033 1.00 3.22 C ATOM 0 HA PRO A 7 4.063 -2.434 -11.511 1.00 34.13 H new ATOM 0 HB2 PRO A 7 4.866 -2.549 -14.167 1.00 21.21 H new ATOM 0 HB3 PRO A 7 5.881 -1.788 -12.958 1.00 21.21 H new ATOM 0 HG2 PRO A 7 6.070 -4.564 -14.113 1.00 5.12 H new ATOM 0 HG3 PRO A 7 7.356 -3.420 -13.780 1.00 5.12 H new ATOM 0 HD2 PRO A 7 6.810 -5.484 -12.089 1.00 3.22 H new ATOM 0 HD3 PRO A 7 7.424 -3.954 -11.497 1.00 3.22 H new ATOM 107 N ILE A 8 2.532 -3.192 -13.596 1.00 1.21 N ATOM 108 CA ILE A 8 1.346 -3.733 -14.247 1.00 71.42 C ATOM 109 C ILE A 8 1.558 -3.870 -15.751 1.00 43.21 C ATOM 110 O ILE A 8 1.873 -2.895 -16.434 1.00 64.14 O ATOM 111 CB ILE A 8 0.111 -2.849 -13.993 1.00 33.44 C ATOM 112 CG1 ILE A 8 0.502 -1.370 -14.015 1.00 74.34 C ATOM 113 CG2 ILE A 8 -0.535 -3.212 -12.664 1.00 12.23 C ATOM 114 CD1 ILE A 8 -0.631 -0.452 -14.419 1.00 20.24 C ATOM 0 H ILE A 8 2.750 -2.228 -13.850 1.00 1.21 H new ATOM 0 HA ILE A 8 1.172 -4.719 -13.816 1.00 71.42 H new ATOM 0 HB ILE A 8 -0.614 -3.025 -14.788 1.00 33.44 H new ATOM 0 HG12 ILE A 8 0.858 -1.082 -13.026 1.00 74.34 H new ATOM 0 HG13 ILE A 8 1.334 -1.233 -14.705 1.00 74.34 H new ATOM 0 HG21 ILE A 8 -1.407 -2.579 -12.498 1.00 12.23 H new ATOM 0 HG22 ILE A 8 -0.844 -4.257 -12.683 1.00 12.23 H new ATOM 0 HG23 ILE A 8 0.182 -3.060 -11.857 1.00 12.23 H new ATOM 0 HD11 ILE A 8 -0.282 0.581 -14.413 1.00 20.24 H new ATOM 0 HD12 ILE A 8 -0.972 -0.714 -15.421 1.00 20.24 H new ATOM 0 HD13 ILE A 8 -1.456 -0.561 -13.715 1.00 20.24 H new ATOM 126 N ILE A 9 1.382 -5.084 -16.260 1.00 70.41 N ATOM 127 CA ILE A 9 1.551 -5.347 -17.684 1.00 24.43 C ATOM 128 C ILE A 9 0.471 -6.291 -18.201 1.00 13.21 C ATOM 129 O ILE A 9 0.094 -7.249 -17.526 1.00 72.32 O ATOM 130 CB ILE A 9 2.934 -5.956 -17.983 1.00 43.31 C ATOM 131 CG1 ILE A 9 2.783 -7.377 -18.528 1.00 61.34 C ATOM 132 CG2 ILE A 9 3.797 -5.952 -16.730 1.00 60.20 C ATOM 133 CD1 ILE A 9 2.401 -7.426 -19.991 1.00 43.13 C ATOM 0 H ILE A 9 1.122 -5.901 -15.708 1.00 70.41 H new ATOM 0 HA ILE A 9 1.466 -4.388 -18.194 1.00 24.43 H new ATOM 0 HB ILE A 9 3.426 -5.347 -18.741 1.00 43.31 H new ATOM 0 HG12 ILE A 9 3.722 -7.913 -18.388 1.00 61.34 H new ATOM 0 HG13 ILE A 9 2.026 -7.902 -17.945 1.00 61.34 H new ATOM 0 HG21 ILE A 9 4.771 -6.385 -16.958 1.00 60.20 H new ATOM 0 HG22 ILE A 9 3.928 -4.927 -16.382 1.00 60.20 H new ATOM 0 HG23 ILE A 9 3.311 -6.540 -15.952 1.00 60.20 H new ATOM 0 HD11 ILE A 9 2.312 -8.465 -20.309 1.00 43.13 H new ATOM 0 HD12 ILE A 9 1.447 -6.919 -20.135 1.00 43.13 H new ATOM 0 HD13 ILE A 9 3.169 -6.930 -20.584 1.00 43.13 H new ATOM 145 N TYR A 10 -0.023 -6.014 -19.403 1.00 3.13 N ATOM 146 CA TYR A 10 -1.061 -6.837 -20.011 1.00 62.40 C ATOM 147 C TYR A 10 -0.535 -7.545 -21.256 1.00 22.52 C ATOM 148 O TYR A 10 0.360 -7.045 -21.938 1.00 72.11 O ATOM 149 CB TYR A 10 -2.275 -5.980 -20.373 1.00 44.20 C ATOM 150 CG TYR A 10 -2.203 -5.385 -21.761 1.00 52.22 C ATOM 151 CD1 TYR A 10 -2.835 -6.000 -22.835 1.00 65.22 C ATOM 152 CD2 TYR A 10 -1.504 -4.208 -21.999 1.00 61.11 C ATOM 153 CE1 TYR A 10 -2.772 -5.461 -24.105 1.00 45.45 C ATOM 154 CE2 TYR A 10 -1.437 -3.661 -23.266 1.00 1.44 C ATOM 155 CZ TYR A 10 -2.072 -4.291 -24.315 1.00 50.45 C ATOM 156 OH TYR A 10 -2.006 -3.749 -25.579 1.00 33.22 O ATOM 0 H TYR A 10 0.279 -5.226 -19.975 1.00 3.13 H new ATOM 0 HA TYR A 10 -1.362 -7.592 -19.285 1.00 62.40 H new ATOM 0 HB2 TYR A 10 -3.176 -6.589 -20.294 1.00 44.20 H new ATOM 0 HB3 TYR A 10 -2.370 -5.174 -19.646 1.00 44.20 H new ATOM 0 HD1 TYR A 10 -3.385 -6.915 -22.674 1.00 65.22 H new ATOM 0 HD2 TYR A 10 -1.005 -3.712 -21.180 1.00 61.11 H new ATOM 0 HE1 TYR A 10 -3.268 -5.953 -24.929 1.00 45.45 H new ATOM 0 HE2 TYR A 10 -0.890 -2.745 -23.434 1.00 1.44 H new ATOM 0 HH TYR A 10 -1.476 -2.925 -25.554 1.00 33.22 H new ATOM 166 N CYS A 11 -1.098 -8.714 -21.546 1.00 44.30 N ATOM 167 CA CYS A 11 -0.688 -9.493 -22.708 1.00 44.10 C ATOM 168 C CYS A 11 -1.862 -10.288 -23.272 1.00 0.41 C ATOM 169 O CYS A 11 -2.506 -11.054 -22.557 1.00 61.43 O ATOM 170 CB CYS A 11 0.453 -10.442 -22.335 1.00 73.31 C ATOM 171 SG CYS A 11 1.344 -11.132 -23.766 1.00 45.53 S ATOM 0 H CYS A 11 -1.840 -9.142 -20.992 1.00 44.30 H new ATOM 0 HA CYS A 11 -0.340 -8.800 -23.474 1.00 44.10 H new ATOM 0 HB2 CYS A 11 1.162 -9.909 -21.702 1.00 73.31 H new ATOM 0 HB3 CYS A 11 0.050 -11.263 -21.742 1.00 73.31 H new ATOM 176 N ASN A 12 -2.134 -10.098 -24.559 1.00 40.10 N ATOM 177 CA ASN A 12 -3.231 -10.796 -25.219 1.00 63.54 C ATOM 178 C ASN A 12 -2.707 -11.718 -26.317 1.00 5.32 C ATOM 179 O ASN A 12 -2.621 -11.327 -27.481 1.00 44.30 O ATOM 180 CB ASN A 12 -4.220 -9.791 -25.812 1.00 13.04 C ATOM 181 CG ASN A 12 -5.545 -9.780 -25.073 1.00 42.03 C ATOM 182 OD1 ASN A 12 -6.270 -10.775 -25.061 1.00 41.24 O ATOM 183 ND2 ASN A 12 -5.867 -8.651 -24.453 1.00 3.13 N ATOM 0 H ASN A 12 -1.610 -9.467 -25.165 1.00 40.10 H new ATOM 0 HA ASN A 12 -3.743 -11.403 -24.472 1.00 63.54 H new ATOM 0 HB2 ASN A 12 -3.782 -8.793 -25.782 1.00 13.04 H new ATOM 0 HB3 ASN A 12 -4.394 -10.032 -26.861 1.00 13.04 H new ATOM 0 HD21 ASN A 12 -6.746 -8.584 -23.940 1.00 3.13 H new ATOM 0 HD22 ASN A 12 -5.235 -7.851 -24.490 1.00 3.13 H new ATOM 190 N ARG A 13 -2.358 -12.943 -25.937 1.00 40.31 N ATOM 191 CA ARG A 13 -1.842 -13.920 -26.888 1.00 42.53 C ATOM 192 C ARG A 13 -2.867 -14.208 -27.981 1.00 65.14 C ATOM 193 O ARG A 13 -2.534 -14.770 -29.025 1.00 41.01 O ATOM 194 CB ARG A 13 -1.470 -15.217 -26.168 1.00 45.21 C ATOM 195 CG ARG A 13 0.027 -15.395 -25.968 1.00 53.23 C ATOM 196 CD ARG A 13 0.328 -16.497 -24.965 1.00 75.53 C ATOM 197 NE ARG A 13 1.325 -16.085 -23.981 1.00 71.24 N ATOM 198 CZ ARG A 13 2.631 -16.060 -24.225 1.00 34.45 C ATOM 199 NH1 ARG A 13 3.094 -16.422 -25.413 1.00 51.11 N ATOM 200 NH2 ARG A 13 3.476 -15.673 -23.278 1.00 32.02 N ATOM 0 H ARG A 13 -2.423 -13.282 -24.977 1.00 40.31 H new ATOM 0 HA ARG A 13 -0.949 -13.502 -27.352 1.00 42.53 H new ATOM 0 HB2 ARG A 13 -1.963 -15.237 -25.196 1.00 45.21 H new ATOM 0 HB3 ARG A 13 -1.855 -16.062 -26.738 1.00 45.21 H new ATOM 0 HG2 ARG A 13 0.497 -15.632 -26.922 1.00 53.23 H new ATOM 0 HG3 ARG A 13 0.463 -14.458 -25.622 1.00 53.23 H new ATOM 0 HD2 ARG A 13 -0.591 -16.781 -24.452 1.00 75.53 H new ATOM 0 HD3 ARG A 13 0.685 -17.381 -25.494 1.00 75.53 H new ATOM 0 HE ARG A 13 1.001 -15.801 -23.056 1.00 71.24 H new ATOM 0 HH11 ARG A 13 2.447 -16.721 -26.143 1.00 51.11 H new ATOM 0 HH12 ARG A 13 4.097 -16.402 -25.597 1.00 51.11 H new ATOM 0 HH21 ARG A 13 3.123 -15.395 -22.362 1.00 32.02 H new ATOM 0 HH22 ARG A 13 4.478 -15.654 -23.466 1.00 32.02 H new ATOM 214 N ARG A 14 -4.113 -13.820 -27.734 1.00 33.22 N ATOM 215 CA ARG A 14 -5.187 -14.039 -28.696 1.00 2.32 C ATOM 216 C ARG A 14 -5.018 -13.135 -29.913 1.00 51.43 C ATOM 217 O ARG A 14 -5.157 -13.578 -31.054 1.00 3.30 O ATOM 218 CB ARG A 14 -6.546 -13.783 -28.042 1.00 71.40 C ATOM 219 CG ARG A 14 -6.833 -14.693 -26.858 1.00 40.43 C ATOM 220 CD ARG A 14 -6.952 -13.902 -25.565 1.00 20.13 C ATOM 221 NE ARG A 14 -7.804 -14.575 -24.588 1.00 61.51 N ATOM 222 CZ ARG A 14 -7.455 -15.688 -23.951 1.00 44.51 C ATOM 223 NH1 ARG A 14 -6.276 -16.248 -24.186 1.00 53.03 N ATOM 224 NH2 ARG A 14 -8.285 -16.241 -23.076 1.00 63.03 N ATOM 0 H ARG A 14 -4.405 -13.352 -26.876 1.00 33.22 H new ATOM 0 HA ARG A 14 -5.140 -15.077 -29.026 1.00 2.32 H new ATOM 0 HB2 ARG A 14 -6.591 -12.745 -27.711 1.00 71.40 H new ATOM 0 HB3 ARG A 14 -7.329 -13.914 -28.788 1.00 71.40 H new ATOM 0 HG2 ARG A 14 -7.757 -15.243 -27.036 1.00 40.43 H new ATOM 0 HG3 ARG A 14 -6.036 -15.431 -26.763 1.00 40.43 H new ATOM 0 HD2 ARG A 14 -5.960 -13.753 -25.139 1.00 20.13 H new ATOM 0 HD3 ARG A 14 -7.358 -12.914 -25.781 1.00 20.13 H new ATOM 0 HE ARG A 14 -8.717 -14.169 -24.383 1.00 61.51 H new ATOM 0 HH11 ARG A 14 -5.635 -15.824 -24.857 1.00 53.03 H new ATOM 0 HH12 ARG A 14 -6.010 -17.102 -23.696 1.00 53.03 H new ATOM 0 HH21 ARG A 14 -9.192 -15.812 -22.892 1.00 63.03 H new ATOM 0 HH22 ARG A 14 -8.016 -17.095 -22.588 1.00 63.03 H new ATOM 238 N THR A 15 -4.718 -11.864 -29.663 1.00 54.44 N ATOM 239 CA THR A 15 -4.533 -10.897 -30.738 1.00 5.42 C ATOM 240 C THR A 15 -3.069 -10.491 -30.865 1.00 3.51 C ATOM 241 O THR A 15 -2.732 -9.572 -31.610 1.00 42.15 O ATOM 242 CB THR A 15 -5.386 -9.634 -30.511 1.00 61.44 C ATOM 243 OG1 THR A 15 -5.053 -8.637 -31.483 1.00 44.03 O ATOM 244 CG2 THR A 15 -5.169 -9.079 -29.112 1.00 53.40 C ATOM 0 H THR A 15 -4.598 -11.481 -28.725 1.00 54.44 H new ATOM 0 HA THR A 15 -4.855 -11.383 -31.659 1.00 5.42 H new ATOM 0 HB THR A 15 -6.436 -9.907 -30.617 1.00 61.44 H new ATOM 0 HG1 THR A 15 -4.110 -8.727 -31.734 1.00 44.03 H new ATOM 0 HG21 THR A 15 -5.781 -8.188 -28.975 1.00 53.40 H new ATOM 0 HG22 THR A 15 -5.452 -9.830 -28.375 1.00 53.40 H new ATOM 0 HG23 THR A 15 -4.118 -8.820 -28.982 1.00 53.40 H new ATOM 252 N GLY A 16 -2.201 -11.182 -30.132 1.00 35.32 N ATOM 253 CA GLY A 16 -0.783 -10.879 -30.178 1.00 11.32 C ATOM 254 C GLY A 16 -0.491 -9.424 -29.869 1.00 13.41 C ATOM 255 O GLY A 16 -0.114 -8.656 -30.755 1.00 35.22 O ATOM 0 H GLY A 16 -2.455 -11.947 -29.507 1.00 35.32 H new ATOM 0 HA2 GLY A 16 -0.256 -11.512 -29.464 1.00 11.32 H new ATOM 0 HA3 GLY A 16 -0.394 -11.122 -31.167 1.00 11.32 H new ATOM 259 N LYS A 17 -0.667 -9.041 -28.609 1.00 30.34 N ATOM 260 CA LYS A 17 -0.421 -7.668 -28.184 1.00 22.44 C ATOM 261 C LYS A 17 -0.221 -7.594 -26.673 1.00 42.13 C ATOM 262 O LYS A 17 -1.106 -7.962 -25.901 1.00 21.44 O ATOM 263 CB LYS A 17 -1.586 -6.767 -28.600 1.00 23.34 C ATOM 264 CG LYS A 17 -2.783 -6.853 -27.669 1.00 11.30 C ATOM 265 CD LYS A 17 -3.999 -6.160 -28.260 1.00 52.41 C ATOM 266 CE LYS A 17 -5.189 -6.217 -27.314 1.00 25.43 C ATOM 267 NZ LYS A 17 -6.463 -5.875 -28.003 1.00 52.22 N ATOM 0 H LYS A 17 -0.979 -9.663 -27.863 1.00 30.34 H new ATOM 0 HA LYS A 17 0.490 -7.321 -28.671 1.00 22.44 H new ATOM 0 HB2 LYS A 17 -1.240 -5.734 -28.639 1.00 23.34 H new ATOM 0 HB3 LYS A 17 -1.900 -7.036 -29.608 1.00 23.34 H new ATOM 0 HG2 LYS A 17 -3.018 -7.899 -27.473 1.00 11.30 H new ATOM 0 HG3 LYS A 17 -2.533 -6.398 -26.711 1.00 11.30 H new ATOM 0 HD2 LYS A 17 -3.756 -5.120 -28.478 1.00 52.41 H new ATOM 0 HD3 LYS A 17 -4.263 -6.631 -29.207 1.00 52.41 H new ATOM 0 HE2 LYS A 17 -5.265 -7.217 -26.886 1.00 25.43 H new ATOM 0 HE3 LYS A 17 -5.028 -5.527 -26.486 1.00 25.43 H new ATOM 0 HZ1 LYS A 17 -6.948 -5.119 -27.480 1.00 52.22 H new ATOM 0 HZ2 LYS A 17 -6.259 -5.551 -28.970 1.00 52.22 H new ATOM 0 HZ3 LYS A 17 -7.073 -6.716 -28.042 1.00 52.22 H new ATOM 281 N CYS A 18 0.947 -7.114 -26.259 1.00 12.24 N ATOM 282 CA CYS A 18 1.263 -6.990 -24.841 1.00 1.31 C ATOM 283 C CYS A 18 1.986 -5.676 -24.558 1.00 14.32 C ATOM 284 O CYS A 18 2.470 -5.013 -25.475 1.00 11.13 O ATOM 285 CB CYS A 18 2.126 -8.168 -24.384 1.00 43.45 C ATOM 286 SG CYS A 18 1.665 -9.762 -25.135 1.00 32.24 S ATOM 0 H CYS A 18 1.690 -6.805 -26.885 1.00 12.24 H new ATOM 0 HA CYS A 18 0.326 -6.997 -24.284 1.00 1.31 H new ATOM 0 HB2 CYS A 18 3.168 -7.955 -24.621 1.00 43.45 H new ATOM 0 HB3 CYS A 18 2.057 -8.256 -23.300 1.00 43.45 H new ATOM 291 N GLN A 19 2.053 -5.307 -23.283 1.00 3.13 N ATOM 292 CA GLN A 19 2.716 -4.072 -22.879 1.00 60.33 C ATOM 293 C GLN A 19 2.623 -3.873 -21.370 1.00 51.42 C ATOM 294 O GLN A 19 1.745 -4.432 -20.713 1.00 54.23 O ATOM 295 CB GLN A 19 2.096 -2.876 -23.603 1.00 42.23 C ATOM 296 CG GLN A 19 2.004 -1.626 -22.743 1.00 54.33 C ATOM 297 CD GLN A 19 1.363 -0.462 -23.473 1.00 51.40 C ATOM 298 OE1 GLN A 19 1.837 -0.187 -24.683 1.00 63.45 O flip ATOM 299 NE2 GLN A 19 0.451 0.185 -22.955 1.00 24.25 N flip ATOM 0 H GLN A 19 1.657 -5.845 -22.512 1.00 3.13 H new ATOM 0 HA GLN A 19 3.768 -4.147 -23.152 1.00 60.33 H new ATOM 0 HB2 GLN A 19 2.687 -2.653 -24.491 1.00 42.23 H new ATOM 0 HB3 GLN A 19 1.097 -3.147 -23.944 1.00 42.23 H new ATOM 0 HG2 GLN A 19 1.428 -1.849 -21.845 1.00 54.33 H new ATOM 0 HG3 GLN A 19 3.004 -1.339 -22.417 1.00 54.33 H new ATOM 0 HE21 GLN A 19 0.117 -0.060 -22.023 1.00 24.25 H new ATOM 0 HE22 GLN A 19 0.030 0.966 -23.458 1.00 24.25 H new ATOM 308 N ARG A 20 3.534 -3.072 -20.827 1.00 23.31 N ATOM 309 CA ARG A 20 3.556 -2.800 -19.395 1.00 32.33 C ATOM 310 C ARG A 20 3.313 -1.319 -19.119 1.00 21.20 C ATOM 311 O ARG A 20 3.965 -0.453 -19.703 1.00 72.32 O ATOM 312 CB ARG A 20 4.895 -3.229 -18.792 1.00 71.44 C ATOM 313 CG ARG A 20 5.688 -2.081 -18.190 1.00 52.01 C ATOM 314 CD ARG A 20 6.936 -2.579 -17.478 1.00 15.14 C ATOM 315 NE ARG A 20 8.001 -2.923 -18.415 1.00 73.44 N ATOM 316 CZ ARG A 20 9.261 -3.132 -18.052 1.00 21.03 C ATOM 317 NH1 ARG A 20 9.612 -3.032 -16.777 1.00 11.00 N ATOM 318 NH2 ARG A 20 10.174 -3.442 -18.964 1.00 14.02 N ATOM 0 H ARG A 20 4.266 -2.600 -21.357 1.00 23.31 H new ATOM 0 HA ARG A 20 2.755 -3.375 -18.930 1.00 32.33 H new ATOM 0 HB2 ARG A 20 4.713 -3.977 -18.021 1.00 71.44 H new ATOM 0 HB3 ARG A 20 5.495 -3.708 -19.566 1.00 71.44 H new ATOM 0 HG2 ARG A 20 5.971 -1.381 -18.976 1.00 52.01 H new ATOM 0 HG3 ARG A 20 5.061 -1.533 -17.487 1.00 52.01 H new ATOM 0 HD2 ARG A 20 7.292 -1.811 -16.791 1.00 15.14 H new ATOM 0 HD3 ARG A 20 6.686 -3.453 -16.877 1.00 15.14 H new ATOM 0 HE ARG A 20 7.764 -3.008 -19.404 1.00 73.44 H new ATOM 0 HH11 ARG A 20 8.913 -2.794 -16.073 1.00 11.00 H new ATOM 0 HH12 ARG A 20 10.581 -3.193 -16.501 1.00 11.00 H new ATOM 0 HH21 ARG A 20 9.908 -3.520 -19.946 1.00 14.02 H new ATOM 0 HH22 ARG A 20 11.141 -3.602 -18.683 1.00 14.02 H new ATOM 332 N PHE A 21 2.371 -1.036 -18.226 1.00 1.44 N ATOM 333 CA PHE A 21 2.041 0.340 -17.873 1.00 50.44 C ATOM 334 C PHE A 21 2.833 0.794 -16.651 1.00 25.01 C ATOM 335 O PHE A 21 2.876 1.982 -16.332 1.00 73.34 O ATOM 336 CB PHE A 21 0.541 0.474 -17.601 1.00 62.22 C ATOM 337 CG PHE A 21 -0.316 0.131 -18.786 1.00 61.10 C ATOM 338 CD1 PHE A 21 -1.460 0.861 -19.065 1.00 43.20 C ATOM 339 CD2 PHE A 21 0.022 -0.922 -19.620 1.00 61.45 C ATOM 340 CE1 PHE A 21 -2.250 0.549 -20.155 1.00 35.52 C ATOM 341 CE2 PHE A 21 -0.764 -1.240 -20.712 1.00 15.53 C ATOM 342 CZ PHE A 21 -1.903 -0.504 -20.979 1.00 22.05 C ATOM 0 H PHE A 21 1.823 -1.741 -17.733 1.00 1.44 H new ATOM 0 HA PHE A 21 2.309 0.978 -18.715 1.00 50.44 H new ATOM 0 HB2 PHE A 21 0.272 -0.175 -16.768 1.00 62.22 H new ATOM 0 HB3 PHE A 21 0.326 1.497 -17.291 1.00 62.22 H new ATOM 0 HD1 PHE A 21 -1.738 1.684 -18.423 1.00 43.20 H new ATOM 0 HD2 PHE A 21 0.910 -1.501 -19.415 1.00 61.45 H new ATOM 0 HE1 PHE A 21 -3.138 1.128 -20.362 1.00 35.52 H new ATOM 0 HE2 PHE A 21 -0.488 -2.062 -21.356 1.00 15.53 H new ATOM 0 HZ PHE A 21 -2.520 -0.752 -21.830 1.00 22.05 H new