USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 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 X(o=0,f=-0.083) USER MOD Single : A 15 THR OG1 : rot -33:sc= 1.07 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -1.4 K(o=-1.4,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.565 -4.470 -11.318 1.00 43.11 N ATOM 94 CA PRO A 7 4.669 -3.547 -12.021 1.00 32.13 C ATOM 95 C PRO A 7 3.471 -4.260 -12.638 1.00 35.22 C ATOM 96 O PRO A 7 3.243 -5.444 -12.384 1.00 53.54 O ATOM 97 CB PRO A 7 5.559 -2.952 -13.115 1.00 33.21 C ATOM 98 CG PRO A 7 6.610 -3.981 -13.349 1.00 23.10 C ATOM 99 CD PRO A 7 6.850 -4.639 -12.018 1.00 52.30 C ATOM 0 HA PRO A 7 4.242 -2.803 -11.349 1.00 32.13 H new ATOM 0 HB2 PRO A 7 4.990 -2.753 -14.023 1.00 33.21 H new ATOM 0 HB3 PRO A 7 5.996 -2.005 -12.799 1.00 33.21 H new ATOM 0 HG2 PRO A 7 6.284 -4.710 -14.091 1.00 23.10 H new ATOM 0 HG3 PRO A 7 7.524 -3.525 -13.729 1.00 23.10 H new ATOM 0 HD2 PRO A 7 7.111 -5.691 -12.131 1.00 52.30 H new ATOM 0 HD3 PRO A 7 7.668 -4.164 -11.477 1.00 52.30 H new ATOM 107 N ILE A 8 2.709 -3.534 -13.448 1.00 55.33 N ATOM 108 CA ILE A 8 1.535 -4.098 -14.102 1.00 74.33 C ATOM 109 C ILE A 8 1.729 -4.171 -15.613 1.00 53.11 C ATOM 110 O ILE A 8 2.003 -3.162 -16.263 1.00 3.52 O ATOM 111 CB ILE A 8 0.270 -3.275 -13.798 1.00 15.45 C ATOM 112 CG1 ILE A 8 0.595 -1.780 -13.800 1.00 51.45 C ATOM 113 CG2 ILE A 8 -0.324 -3.690 -12.460 1.00 23.53 C ATOM 114 CD1 ILE A 8 -0.614 -0.898 -13.581 1.00 12.52 C ATOM 0 H ILE A 8 2.884 -2.553 -13.667 1.00 55.33 H new ATOM 0 HA ILE A 8 1.407 -5.105 -13.705 1.00 74.33 H new ATOM 0 HB ILE A 8 -0.467 -3.469 -14.577 1.00 15.45 H new ATOM 0 HG12 ILE A 8 1.330 -1.575 -13.021 1.00 51.45 H new ATOM 0 HG13 ILE A 8 1.058 -1.518 -14.752 1.00 51.45 H new ATOM 0 HG21 ILE A 8 -1.218 -3.099 -12.260 1.00 23.53 H new ATOM 0 HG22 ILE A 8 -0.588 -4.747 -12.491 1.00 23.53 H new ATOM 0 HG23 ILE A 8 0.407 -3.522 -11.669 1.00 23.53 H new ATOM 0 HD11 ILE A 8 -0.308 0.148 -13.595 1.00 12.52 H new ATOM 0 HD12 ILE A 8 -1.341 -1.074 -14.374 1.00 12.52 H new ATOM 0 HD13 ILE A 8 -1.065 -1.132 -12.617 1.00 12.52 H new ATOM 126 N ILE A 9 1.582 -5.370 -16.166 1.00 24.21 N ATOM 127 CA ILE A 9 1.739 -5.574 -17.601 1.00 13.43 C ATOM 128 C ILE A 9 0.650 -6.491 -18.148 1.00 0.33 C ATOM 129 O ILE A 9 0.331 -7.519 -17.550 1.00 2.44 O ATOM 130 CB ILE A 9 3.117 -6.174 -17.938 1.00 14.55 C ATOM 131 CG1 ILE A 9 2.954 -7.437 -18.785 1.00 53.11 C ATOM 132 CG2 ILE A 9 3.887 -6.481 -16.662 1.00 13.41 C ATOM 133 CD1 ILE A 9 2.572 -7.156 -20.221 1.00 55.25 C ATOM 0 H ILE A 9 1.354 -6.215 -15.642 1.00 24.21 H new ATOM 0 HA ILE A 9 1.655 -4.594 -18.070 1.00 13.43 H new ATOM 0 HB ILE A 9 3.684 -5.443 -18.515 1.00 14.55 H new ATOM 0 HG12 ILE A 9 3.888 -7.998 -18.769 1.00 53.11 H new ATOM 0 HG13 ILE A 9 2.193 -8.072 -18.333 1.00 53.11 H new ATOM 0 HG21 ILE A 9 4.859 -6.904 -16.916 1.00 13.41 H new ATOM 0 HG22 ILE A 9 4.029 -5.562 -16.093 1.00 13.41 H new ATOM 0 HG23 ILE A 9 3.325 -7.197 -16.061 1.00 13.41 H new ATOM 0 HD11 ILE A 9 2.474 -8.097 -20.762 1.00 55.25 H new ATOM 0 HD12 ILE A 9 1.622 -6.622 -20.247 1.00 55.25 H new ATOM 0 HD13 ILE A 9 3.344 -6.547 -20.690 1.00 55.25 H new ATOM 145 N TYR A 10 0.084 -6.113 -19.289 1.00 3.14 N ATOM 146 CA TYR A 10 -0.969 -6.901 -19.917 1.00 15.12 C ATOM 147 C TYR A 10 -0.508 -7.454 -21.262 1.00 10.32 C ATOM 148 O TYR A 10 0.327 -6.854 -21.940 1.00 14.31 O ATOM 149 CB TYR A 10 -2.227 -6.051 -20.107 1.00 2.35 C ATOM 150 CG TYR A 10 -2.280 -5.338 -21.439 1.00 12.43 C ATOM 151 CD1 TYR A 10 -2.996 -5.869 -22.505 1.00 4.11 C ATOM 152 CD2 TYR A 10 -1.615 -4.133 -21.632 1.00 22.33 C ATOM 153 CE1 TYR A 10 -3.047 -5.221 -23.724 1.00 63.42 C ATOM 154 CE2 TYR A 10 -1.662 -3.478 -22.847 1.00 23.11 C ATOM 155 CZ TYR A 10 -2.379 -4.026 -23.890 1.00 63.21 C ATOM 156 OH TYR A 10 -2.427 -3.377 -25.103 1.00 24.34 O ATOM 0 H TYR A 10 0.337 -5.266 -19.797 1.00 3.14 H new ATOM 0 HA TYR A 10 -1.200 -7.739 -19.260 1.00 15.12 H new ATOM 0 HB2 TYR A 10 -3.105 -6.690 -20.011 1.00 2.35 H new ATOM 0 HB3 TYR A 10 -2.281 -5.313 -19.307 1.00 2.35 H new ATOM 0 HD1 TYR A 10 -3.521 -6.804 -22.378 1.00 4.11 H new ATOM 0 HD2 TYR A 10 -1.052 -3.701 -20.818 1.00 22.33 H new ATOM 0 HE1 TYR A 10 -3.607 -5.648 -24.543 1.00 63.42 H new ATOM 0 HE2 TYR A 10 -1.140 -2.542 -22.980 1.00 23.11 H new ATOM 0 HH TYR A 10 -1.905 -2.549 -25.052 1.00 24.34 H new ATOM 166 N CYS A 11 -1.058 -8.602 -21.642 1.00 50.02 N ATOM 167 CA CYS A 11 -0.705 -9.238 -22.906 1.00 30.14 C ATOM 168 C CYS A 11 -1.914 -9.938 -23.519 1.00 34.13 C ATOM 169 O CYS A 11 -2.644 -10.652 -22.833 1.00 34.40 O ATOM 170 CB CYS A 11 0.428 -10.244 -22.695 1.00 20.40 C ATOM 171 SG CYS A 11 1.217 -10.809 -24.237 1.00 21.03 S ATOM 0 H CYS A 11 -1.750 -9.111 -21.093 1.00 50.02 H new ATOM 0 HA CYS A 11 -0.370 -8.462 -23.594 1.00 30.14 H new ATOM 0 HB2 CYS A 11 1.186 -9.792 -22.056 1.00 20.40 H new ATOM 0 HB3 CYS A 11 0.036 -11.110 -22.161 1.00 20.40 H new ATOM 176 N ASN A 12 -2.119 -9.727 -24.815 1.00 20.41 N ATOM 177 CA ASN A 12 -3.240 -10.338 -25.521 1.00 44.30 C ATOM 178 C ASN A 12 -2.757 -11.444 -26.454 1.00 31.31 C ATOM 179 O ASN A 12 -2.483 -11.203 -27.630 1.00 32.53 O ATOM 180 CB ASN A 12 -4.004 -9.279 -26.319 1.00 63.43 C ATOM 181 CG ASN A 12 -5.387 -9.017 -25.756 1.00 2.14 C ATOM 182 OD1 ASN A 12 -6.201 -9.931 -25.628 1.00 20.53 O ATOM 183 ND2 ASN A 12 -5.659 -7.762 -25.416 1.00 23.33 N ATOM 0 H ASN A 12 -1.524 -9.138 -25.398 1.00 20.41 H new ATOM 0 HA ASN A 12 -3.908 -10.778 -24.781 1.00 44.30 H new ATOM 0 HB2 ASN A 12 -3.434 -8.350 -26.323 1.00 63.43 H new ATOM 0 HB3 ASN A 12 -4.092 -9.603 -27.356 1.00 63.43 H new ATOM 0 HD21 ASN A 12 -6.573 -7.525 -25.031 1.00 23.33 H new ATOM 0 HD22 ASN A 12 -4.953 -7.036 -25.539 1.00 23.33 H new ATOM 190 N ARG A 13 -2.656 -12.658 -25.921 1.00 52.31 N ATOM 191 CA ARG A 13 -2.206 -13.801 -26.705 1.00 75.53 C ATOM 192 C ARG A 13 -3.102 -14.012 -27.923 1.00 0.13 C ATOM 193 O ARG A 13 -2.733 -14.717 -28.862 1.00 54.12 O ATOM 194 CB ARG A 13 -2.195 -15.065 -25.843 1.00 64.10 C ATOM 195 CG ARG A 13 -0.815 -15.435 -25.324 1.00 62.30 C ATOM 196 CD ARG A 13 -0.843 -16.745 -24.551 1.00 52.50 C ATOM 197 NE ARG A 13 0.368 -16.938 -23.758 1.00 70.53 N ATOM 198 CZ ARG A 13 0.511 -17.907 -22.860 1.00 44.15 C ATOM 199 NH1 ARG A 13 -0.475 -18.765 -22.643 1.00 34.21 N ATOM 200 NH2 ARG A 13 1.644 -18.019 -22.179 1.00 2.45 N ATOM 0 H ARG A 13 -2.880 -12.874 -24.950 1.00 52.31 H new ATOM 0 HA ARG A 13 -1.193 -13.596 -27.051 1.00 75.53 H new ATOM 0 HB2 ARG A 13 -2.867 -14.923 -24.996 1.00 64.10 H new ATOM 0 HB3 ARG A 13 -2.589 -15.897 -26.427 1.00 64.10 H new ATOM 0 HG2 ARG A 13 -0.121 -15.520 -26.160 1.00 62.30 H new ATOM 0 HG3 ARG A 13 -0.442 -14.639 -24.680 1.00 62.30 H new ATOM 0 HD2 ARG A 13 -1.713 -16.760 -23.894 1.00 52.50 H new ATOM 0 HD3 ARG A 13 -0.956 -17.575 -25.248 1.00 52.50 H new ATOM 0 HE ARG A 13 1.146 -16.294 -23.901 1.00 70.53 H new ATOM 0 HH11 ARG A 13 -1.347 -18.683 -23.166 1.00 34.21 H new ATOM 0 HH12 ARG A 13 -0.362 -19.508 -21.953 1.00 34.21 H new ATOM 0 HH21 ARG A 13 2.406 -17.361 -22.345 1.00 2.45 H new ATOM 0 HH22 ARG A 13 1.753 -18.763 -21.490 1.00 2.45 H new ATOM 214 N ARG A 14 -4.280 -13.396 -27.898 1.00 65.21 N ATOM 215 CA ARG A 14 -5.228 -13.518 -28.999 1.00 12.55 C ATOM 216 C ARG A 14 -4.727 -12.773 -30.233 1.00 30.41 C ATOM 217 O ARG A 14 -5.009 -13.166 -31.366 1.00 12.14 O ATOM 218 CB ARG A 14 -6.596 -12.974 -28.583 1.00 13.03 C ATOM 219 CG ARG A 14 -7.309 -13.839 -27.556 1.00 2.23 C ATOM 220 CD ARG A 14 -7.606 -15.225 -28.105 1.00 72.21 C ATOM 221 NE ARG A 14 -8.839 -15.780 -27.553 1.00 11.03 N ATOM 222 CZ ARG A 14 -8.919 -16.340 -26.351 1.00 12.44 C ATOM 223 NH1 ARG A 14 -7.844 -16.418 -25.579 1.00 42.21 N ATOM 224 NH2 ARG A 14 -10.077 -16.822 -25.918 1.00 12.12 N ATOM 0 H ARG A 14 -4.600 -12.808 -27.128 1.00 65.21 H new ATOM 0 HA ARG A 14 -5.324 -14.575 -29.248 1.00 12.55 H new ATOM 0 HB2 ARG A 14 -6.470 -11.971 -28.176 1.00 13.03 H new ATOM 0 HB3 ARG A 14 -7.226 -12.882 -29.468 1.00 13.03 H new ATOM 0 HG2 ARG A 14 -6.693 -13.925 -26.661 1.00 2.23 H new ATOM 0 HG3 ARG A 14 -8.240 -13.358 -27.257 1.00 2.23 H new ATOM 0 HD2 ARG A 14 -7.685 -15.175 -29.191 1.00 72.21 H new ATOM 0 HD3 ARG A 14 -6.774 -15.891 -27.876 1.00 72.21 H new ATOM 0 HE ARG A 14 -9.685 -15.735 -28.121 1.00 11.03 H new ATOM 0 HH11 ARG A 14 -6.952 -16.047 -25.907 1.00 42.21 H new ATOM 0 HH12 ARG A 14 -7.909 -16.849 -24.657 1.00 42.21 H new ATOM 0 HH21 ARG A 14 -10.907 -16.763 -26.508 1.00 12.12 H new ATOM 0 HH22 ARG A 14 -10.137 -17.252 -24.995 1.00 12.12 H new ATOM 238 N THR A 15 -3.982 -11.696 -30.006 1.00 42.02 N ATOM 239 CA THR A 15 -3.443 -10.896 -31.099 1.00 2.14 C ATOM 240 C THR A 15 -1.946 -10.665 -30.925 1.00 30.42 C ATOM 241 O THR A 15 -1.338 -9.888 -31.659 1.00 54.23 O ATOM 242 CB THR A 15 -4.152 -9.532 -31.200 1.00 33.44 C ATOM 243 OG1 THR A 15 -3.511 -8.718 -32.188 1.00 21.34 O ATOM 244 CG2 THR A 15 -4.140 -8.815 -29.858 1.00 63.21 C ATOM 0 H THR A 15 -3.738 -11.358 -29.075 1.00 42.02 H new ATOM 0 HA THR A 15 -3.618 -11.457 -32.017 1.00 2.14 H new ATOM 0 HB THR A 15 -5.188 -9.707 -31.491 1.00 33.44 H new ATOM 0 HG1 THR A 15 -2.551 -8.914 -32.200 1.00 21.34 H new ATOM 0 HG21 THR A 15 -4.646 -7.854 -29.954 1.00 63.21 H new ATOM 0 HG22 THR A 15 -4.655 -9.424 -29.115 1.00 63.21 H new ATOM 0 HG23 THR A 15 -3.110 -8.652 -29.542 1.00 63.21 H new ATOM 252 N GLY A 16 -1.356 -11.348 -29.948 1.00 12.33 N ATOM 253 CA GLY A 16 0.066 -11.203 -29.696 1.00 33.42 C ATOM 254 C GLY A 16 0.477 -9.757 -29.505 1.00 12.01 C ATOM 255 O GLY A 16 1.078 -9.152 -30.393 1.00 1.12 O ATOM 0 H GLY A 16 -1.837 -11.999 -29.327 1.00 12.33 H new ATOM 0 HA2 GLY A 16 0.334 -11.774 -28.807 1.00 33.42 H new ATOM 0 HA3 GLY A 16 0.625 -11.629 -30.529 1.00 33.42 H new ATOM 259 N LYS A 17 0.151 -9.199 -28.344 1.00 30.22 N ATOM 260 CA LYS A 17 0.489 -7.814 -28.038 1.00 63.31 C ATOM 261 C LYS A 17 0.409 -7.553 -26.537 1.00 74.04 C ATOM 262 O LYS A 17 -0.644 -7.728 -25.922 1.00 64.41 O ATOM 263 CB LYS A 17 -0.449 -6.862 -28.783 1.00 64.05 C ATOM 264 CG LYS A 17 -1.797 -6.683 -28.107 1.00 43.11 C ATOM 265 CD LYS A 17 -2.769 -5.925 -28.995 1.00 14.54 C ATOM 266 CE LYS A 17 -4.090 -5.670 -28.284 1.00 41.00 C ATOM 267 NZ LYS A 17 -4.519 -4.249 -28.403 1.00 3.13 N ATOM 0 H LYS A 17 -0.347 -9.685 -27.599 1.00 30.22 H new ATOM 0 HA LYS A 17 1.513 -7.635 -28.366 1.00 63.31 H new ATOM 0 HB2 LYS A 17 0.033 -5.889 -28.876 1.00 64.05 H new ATOM 0 HB3 LYS A 17 -0.606 -7.238 -29.794 1.00 64.05 H new ATOM 0 HG2 LYS A 17 -2.214 -7.659 -27.860 1.00 43.11 H new ATOM 0 HG3 LYS A 17 -1.666 -6.146 -27.168 1.00 43.11 H new ATOM 0 HD2 LYS A 17 -2.326 -4.975 -29.294 1.00 14.54 H new ATOM 0 HD3 LYS A 17 -2.949 -6.493 -29.907 1.00 14.54 H new ATOM 0 HE2 LYS A 17 -4.859 -6.318 -28.704 1.00 41.00 H new ATOM 0 HE3 LYS A 17 -3.992 -5.933 -27.231 1.00 41.00 H new ATOM 0 HZ1 LYS A 17 -5.423 -4.116 -27.906 1.00 3.13 H new ATOM 0 HZ2 LYS A 17 -3.797 -3.632 -27.980 1.00 3.13 H new ATOM 0 HZ3 LYS A 17 -4.637 -4.005 -29.407 1.00 3.13 H new ATOM 281 N CYS A 18 1.526 -7.132 -25.954 1.00 15.51 N ATOM 282 CA CYS A 18 1.581 -6.845 -24.526 1.00 4.24 C ATOM 283 C CYS A 18 2.174 -5.462 -24.271 1.00 42.23 C ATOM 284 O CYS A 18 2.683 -4.816 -25.187 1.00 62.52 O ATOM 285 CB CYS A 18 2.411 -7.908 -23.803 1.00 12.02 C ATOM 286 SG CYS A 18 2.541 -9.487 -24.701 1.00 61.24 S ATOM 0 H CYS A 18 2.405 -6.982 -26.449 1.00 15.51 H new ATOM 0 HA CYS A 18 0.562 -6.862 -24.138 1.00 4.24 H new ATOM 0 HB2 CYS A 18 3.414 -7.516 -23.631 1.00 12.02 H new ATOM 0 HB3 CYS A 18 1.970 -8.094 -22.824 1.00 12.02 H new ATOM 291 N GLN A 19 2.104 -5.015 -23.022 1.00 10.34 N ATOM 292 CA GLN A 19 2.633 -3.709 -22.647 1.00 42.43 C ATOM 293 C GLN A 19 2.499 -3.477 -21.146 1.00 14.31 C ATOM 294 O GLN A 19 1.633 -4.060 -20.493 1.00 60.01 O ATOM 295 CB GLN A 19 1.907 -2.602 -23.413 1.00 52.25 C ATOM 296 CG GLN A 19 1.719 -1.326 -22.608 1.00 30.52 C ATOM 297 CD GLN A 19 2.982 -0.492 -22.533 1.00 42.24 C ATOM 298 OE1 GLN A 19 4.090 -1.007 -22.686 1.00 43.31 O ATOM 299 NE2 GLN A 19 2.822 0.805 -22.298 1.00 1.22 N ATOM 0 H GLN A 19 1.686 -5.538 -22.252 1.00 10.34 H new ATOM 0 HA GLN A 19 3.692 -3.686 -22.906 1.00 42.43 H new ATOM 0 HB2 GLN A 19 2.468 -2.371 -24.319 1.00 52.25 H new ATOM 0 HB3 GLN A 19 0.931 -2.970 -23.728 1.00 52.25 H new ATOM 0 HG2 GLN A 19 0.922 -0.732 -23.056 1.00 30.52 H new ATOM 0 HG3 GLN A 19 1.397 -1.582 -21.599 1.00 30.52 H new ATOM 0 HE21 GLN A 19 1.885 1.190 -22.177 1.00 1.22 H new ATOM 0 HE22 GLN A 19 3.636 1.417 -22.238 1.00 1.22 H new ATOM 308 N ARG A 20 3.360 -2.622 -20.605 1.00 2.14 N ATOM 309 CA ARG A 20 3.338 -2.314 -19.180 1.00 23.23 C ATOM 310 C ARG A 20 2.744 -0.931 -18.931 1.00 42.12 C ATOM 311 O ARG A 20 2.999 0.010 -19.684 1.00 33.15 O ATOM 312 CB ARG A 20 4.752 -2.386 -18.599 1.00 13.21 C ATOM 313 CG ARG A 20 5.012 -3.641 -17.782 1.00 53.01 C ATOM 314 CD ARG A 20 6.102 -3.416 -16.747 1.00 4.24 C ATOM 315 NE ARG A 20 7.150 -4.430 -16.826 1.00 43.21 N ATOM 316 CZ ARG A 20 8.037 -4.494 -17.813 1.00 61.50 C ATOM 317 NH1 ARG A 20 8.003 -3.608 -18.798 1.00 71.25 N ATOM 318 NH2 ARG A 20 8.961 -5.447 -17.815 1.00 50.11 N ATOM 0 H ARG A 20 4.082 -2.130 -21.132 1.00 2.14 H new ATOM 0 HA ARG A 20 2.710 -3.054 -18.684 1.00 23.23 H new ATOM 0 HB2 ARG A 20 5.474 -2.338 -19.415 1.00 13.21 H new ATOM 0 HB3 ARG A 20 4.922 -1.512 -17.971 1.00 13.21 H new ATOM 0 HG2 ARG A 20 4.093 -3.948 -17.283 1.00 53.01 H new ATOM 0 HG3 ARG A 20 5.302 -4.455 -18.446 1.00 53.01 H new ATOM 0 HD2 ARG A 20 6.541 -2.429 -16.892 1.00 4.24 H new ATOM 0 HD3 ARG A 20 5.662 -3.426 -15.750 1.00 4.24 H new ATOM 0 HE ARG A 20 7.204 -5.127 -16.083 1.00 43.21 H new ATOM 0 HH11 ARG A 20 7.294 -2.874 -18.800 1.00 71.25 H new ATOM 0 HH12 ARG A 20 8.685 -3.660 -19.554 1.00 71.25 H new ATOM 0 HH21 ARG A 20 8.990 -6.131 -17.059 1.00 50.11 H new ATOM 0 HH22 ARG A 20 9.642 -5.496 -18.573 1.00 50.11 H new ATOM 332 N PHE A 21 1.951 -0.815 -17.871 1.00 51.04 N ATOM 333 CA PHE A 21 1.319 0.453 -17.524 1.00 61.34 C ATOM 334 C PHE A 21 2.169 1.228 -16.522 1.00 22.42 C ATOM 335 O PHE A 21 3.395 1.252 -16.621 1.00 63.32 O ATOM 336 CB PHE A 21 -0.077 0.210 -16.946 1.00 63.24 C ATOM 337 CG PHE A 21 -0.940 -0.664 -17.811 1.00 24.43 C ATOM 338 CD1 PHE A 21 -0.630 -2.003 -17.993 1.00 13.42 C ATOM 339 CD2 PHE A 21 -2.060 -0.148 -18.441 1.00 41.35 C ATOM 340 CE1 PHE A 21 -1.423 -2.810 -18.787 1.00 65.02 C ATOM 341 CE2 PHE A 21 -2.856 -0.950 -19.237 1.00 20.34 C ATOM 342 CZ PHE A 21 -2.536 -2.283 -19.411 1.00 13.33 C ATOM 0 H PHE A 21 1.731 -1.583 -17.237 1.00 51.04 H new ATOM 0 HA PHE A 21 1.230 1.047 -18.434 1.00 61.34 H new ATOM 0 HB2 PHE A 21 0.021 -0.249 -15.962 1.00 63.24 H new ATOM 0 HB3 PHE A 21 -0.574 1.169 -16.802 1.00 63.24 H new ATOM 0 HD1 PHE A 21 0.241 -2.420 -17.509 1.00 13.42 H new ATOM 0 HD2 PHE A 21 -2.315 0.893 -18.309 1.00 41.35 H new ATOM 0 HE1 PHE A 21 -1.172 -3.852 -18.919 1.00 65.02 H new ATOM 0 HE2 PHE A 21 -3.727 -0.535 -19.722 1.00 20.34 H new ATOM 0 HZ PHE A 21 -3.155 -2.911 -20.034 1.00 13.33 H new