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= -0.439 K(o=-0.44,f=-2.1) USER MOD Single : A 15 THR OG1 : rot -11:sc= 1.07 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.191 X(o=-0.19,f=0.18) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.562 -4.531 -11.229 1.00 74.22 N ATOM 94 CA PRO A 7 4.744 -3.620 -12.035 1.00 14.33 C ATOM 95 C PRO A 7 3.514 -4.307 -12.619 1.00 10.14 C ATOM 96 O PRO A 7 3.240 -5.469 -12.319 1.00 22.53 O ATOM 97 CB PRO A 7 5.694 -3.184 -13.153 1.00 22.23 C ATOM 98 CG PRO A 7 6.680 -4.295 -13.266 1.00 72.42 C ATOM 99 CD PRO A 7 6.847 -4.845 -11.876 1.00 53.53 C ATOM 0 HA PRO A 7 4.353 -2.793 -11.443 1.00 14.33 H new ATOM 0 HB2 PRO A 7 5.159 -3.032 -14.091 1.00 22.23 H new ATOM 0 HB3 PRO A 7 6.185 -2.242 -12.910 1.00 22.23 H new ATOM 0 HG2 PRO A 7 6.323 -5.065 -13.950 1.00 72.42 H new ATOM 0 HG3 PRO A 7 7.630 -3.935 -13.660 1.00 72.42 H new ATOM 0 HD2 PRO A 7 7.039 -5.918 -11.889 1.00 53.53 H new ATOM 0 HD3 PRO A 7 7.683 -4.377 -11.357 1.00 53.53 H new ATOM 107 N ILE A 8 2.777 -3.582 -13.453 1.00 41.23 N ATOM 108 CA ILE A 8 1.578 -4.123 -14.080 1.00 34.30 C ATOM 109 C ILE A 8 1.759 -4.259 -15.588 1.00 32.21 C ATOM 110 O ILE A 8 2.055 -3.283 -16.278 1.00 24.30 O ATOM 111 CB ILE A 8 0.348 -3.239 -13.800 1.00 30.34 C ATOM 112 CG1 ILE A 8 0.739 -1.760 -13.826 1.00 22.32 C ATOM 113 CG2 ILE A 8 -0.273 -3.605 -12.460 1.00 3.04 C ATOM 114 CD1 ILE A 8 -0.396 -0.842 -14.221 1.00 0.13 C ATOM 0 H ILE A 8 2.989 -2.618 -13.710 1.00 41.23 H new ATOM 0 HA ILE A 8 1.413 -5.109 -13.646 1.00 34.30 H new ATOM 0 HB ILE A 8 -0.392 -3.413 -14.581 1.00 30.34 H new ATOM 0 HG12 ILE A 8 1.103 -1.471 -12.840 1.00 22.32 H new ATOM 0 HG13 ILE A 8 1.566 -1.623 -14.523 1.00 22.32 H new ATOM 0 HG21 ILE A 8 -1.141 -2.972 -12.276 1.00 3.04 H new ATOM 0 HG22 ILE A 8 -0.583 -4.650 -12.476 1.00 3.04 H new ATOM 0 HG23 ILE A 8 0.459 -3.456 -11.667 1.00 3.04 H new ATOM 0 HD11 ILE A 8 -0.047 0.191 -14.218 1.00 0.13 H new ATOM 0 HD12 ILE A 8 -0.745 -1.104 -15.220 1.00 0.13 H new ATOM 0 HD13 ILE A 8 -1.215 -0.950 -13.510 1.00 0.13 H new ATOM 126 N ILE A 9 1.577 -5.475 -16.093 1.00 10.41 N ATOM 127 CA ILE A 9 1.717 -5.737 -17.520 1.00 25.42 C ATOM 128 C ILE A 9 0.639 -6.697 -18.011 1.00 14.40 C ATOM 129 O ILE A 9 0.280 -7.650 -17.320 1.00 71.50 O ATOM 130 CB ILE A 9 3.102 -6.327 -17.850 1.00 55.31 C ATOM 131 CG1 ILE A 9 2.960 -7.762 -18.360 1.00 62.31 C ATOM 132 CG2 ILE A 9 4.003 -6.280 -16.625 1.00 71.34 C ATOM 133 CD1 ILE A 9 2.546 -7.850 -19.812 1.00 41.44 C ATOM 0 H ILE A 9 1.333 -6.293 -15.535 1.00 10.41 H new ATOM 0 HA ILE A 9 1.607 -4.780 -18.029 1.00 25.42 H new ATOM 0 HB ILE A 9 3.560 -5.726 -18.636 1.00 55.31 H new ATOM 0 HG12 ILE A 9 3.910 -8.281 -18.230 1.00 62.31 H new ATOM 0 HG13 ILE A 9 2.224 -8.285 -17.749 1.00 62.31 H new ATOM 0 HG21 ILE A 9 4.978 -6.700 -16.874 1.00 71.34 H new ATOM 0 HG22 ILE A 9 4.125 -5.246 -16.303 1.00 71.34 H new ATOM 0 HG23 ILE A 9 3.553 -6.860 -15.820 1.00 71.34 H new ATOM 0 HD11 ILE A 9 2.465 -8.897 -20.104 1.00 41.44 H new ATOM 0 HD12 ILE A 9 1.581 -7.360 -19.946 1.00 41.44 H new ATOM 0 HD13 ILE A 9 3.293 -7.356 -20.434 1.00 41.44 H new ATOM 145 N TYR A 10 0.126 -6.438 -19.209 1.00 21.11 N ATOM 146 CA TYR A 10 -0.913 -7.278 -19.793 1.00 63.12 C ATOM 147 C TYR A 10 -0.398 -7.995 -21.038 1.00 3.04 C ATOM 148 O TYR A 10 0.473 -7.488 -21.745 1.00 42.12 O ATOM 149 CB TYR A 10 -2.140 -6.436 -20.147 1.00 63.21 C ATOM 150 CG TYR A 10 -2.087 -5.844 -21.537 1.00 50.32 C ATOM 151 CD1 TYR A 10 -2.710 -6.475 -22.607 1.00 33.24 C ATOM 152 CD2 TYR A 10 -1.413 -4.653 -21.782 1.00 35.44 C ATOM 153 CE1 TYR A 10 -2.664 -5.938 -23.879 1.00 34.24 C ATOM 154 CE2 TYR A 10 -1.364 -4.108 -23.050 1.00 23.31 C ATOM 155 CZ TYR A 10 -1.990 -4.754 -24.095 1.00 73.41 C ATOM 156 OH TYR A 10 -1.942 -4.215 -25.360 1.00 63.43 O ATOM 0 H TYR A 10 0.413 -5.653 -19.794 1.00 21.11 H new ATOM 0 HA TYR A 10 -1.196 -8.028 -19.054 1.00 63.12 H new ATOM 0 HB2 TYR A 10 -3.033 -7.055 -20.059 1.00 63.21 H new ATOM 0 HB3 TYR A 10 -2.238 -5.629 -19.421 1.00 63.21 H new ATOM 0 HD1 TYR A 10 -3.239 -7.402 -22.441 1.00 33.24 H new ATOM 0 HD2 TYR A 10 -0.919 -4.145 -20.967 1.00 35.44 H new ATOM 0 HE1 TYR A 10 -3.153 -6.442 -24.699 1.00 34.24 H new ATOM 0 HE2 TYR A 10 -0.838 -3.181 -23.222 1.00 23.31 H new ATOM 0 HH TYR A 10 -1.430 -3.380 -25.340 1.00 63.43 H new ATOM 166 N CYS A 11 -0.943 -9.178 -21.299 1.00 31.21 N ATOM 167 CA CYS A 11 -0.541 -9.967 -22.457 1.00 51.02 C ATOM 168 C CYS A 11 -1.704 -10.811 -22.971 1.00 30.14 C ATOM 169 O CYS A 11 -2.248 -11.643 -22.245 1.00 51.35 O ATOM 170 CB CYS A 11 0.641 -10.871 -22.100 1.00 14.43 C ATOM 171 SG CYS A 11 1.594 -11.452 -23.539 1.00 60.10 S ATOM 0 H CYS A 11 -1.665 -9.612 -20.724 1.00 31.21 H new ATOM 0 HA CYS A 11 -0.238 -9.279 -23.246 1.00 51.02 H new ATOM 0 HB2 CYS A 11 1.309 -10.330 -21.430 1.00 14.43 H new ATOM 0 HB3 CYS A 11 0.270 -11.736 -21.550 1.00 14.43 H new ATOM 176 N ASN A 12 -2.079 -10.590 -24.226 1.00 61.54 N ATOM 177 CA ASN A 12 -3.177 -11.330 -24.837 1.00 73.34 C ATOM 178 C ASN A 12 -2.673 -12.210 -25.977 1.00 41.15 C ATOM 179 O ASN A 12 -2.649 -11.790 -27.135 1.00 22.43 O ATOM 180 CB ASN A 12 -4.244 -10.364 -25.357 1.00 63.12 C ATOM 181 CG ASN A 12 -4.740 -9.418 -24.281 1.00 54.01 C ATOM 182 OD1 ASN A 12 -4.543 -8.206 -24.365 1.00 40.25 O ATOM 183 ND2 ASN A 12 -5.389 -9.969 -23.262 1.00 21.51 N ATOM 0 H ASN A 12 -1.639 -9.905 -24.840 1.00 61.54 H new ATOM 0 HA ASN A 12 -3.618 -11.972 -24.074 1.00 73.34 H new ATOM 0 HB2 ASN A 12 -3.834 -9.786 -26.185 1.00 63.12 H new ATOM 0 HB3 ASN A 12 -5.085 -10.934 -25.752 1.00 63.12 H new ATOM 0 HD21 ASN A 12 -5.747 -9.382 -22.508 1.00 21.51 H new ATOM 0 HD22 ASN A 12 -5.530 -10.979 -23.233 1.00 21.51 H new ATOM 190 N ARG A 13 -2.272 -13.432 -25.642 1.00 4.41 N ATOM 191 CA ARG A 13 -1.767 -14.370 -26.637 1.00 33.31 C ATOM 192 C ARG A 13 -2.813 -14.631 -27.717 1.00 62.23 C ATOM 193 O ARG A 13 -2.492 -15.120 -28.800 1.00 63.44 O ATOM 194 CB ARG A 13 -1.368 -15.688 -25.970 1.00 1.21 C ATOM 195 CG ARG A 13 0.117 -15.788 -25.659 1.00 54.41 C ATOM 196 CD ARG A 13 0.414 -16.956 -24.733 1.00 25.13 C ATOM 197 NE ARG A 13 1.817 -16.989 -24.327 1.00 11.04 N ATOM 198 CZ ARG A 13 2.358 -17.984 -23.633 1.00 61.42 C ATOM 199 NH1 ARG A 13 1.618 -19.023 -23.271 1.00 64.41 N ATOM 200 NH2 ARG A 13 3.642 -17.942 -23.301 1.00 41.10 N ATOM 0 H ARG A 13 -2.287 -13.795 -24.689 1.00 4.41 H new ATOM 0 HA ARG A 13 -0.888 -13.927 -27.105 1.00 33.31 H new ATOM 0 HB2 ARG A 13 -1.933 -15.803 -25.045 1.00 1.21 H new ATOM 0 HB3 ARG A 13 -1.651 -16.515 -26.621 1.00 1.21 H new ATOM 0 HG2 ARG A 13 0.677 -15.906 -26.587 1.00 54.41 H new ATOM 0 HG3 ARG A 13 0.457 -14.861 -25.197 1.00 54.41 H new ATOM 0 HD2 ARG A 13 -0.218 -16.887 -23.848 1.00 25.13 H new ATOM 0 HD3 ARG A 13 0.159 -17.890 -25.234 1.00 25.13 H new ATOM 0 HE ARG A 13 2.414 -16.205 -24.591 1.00 11.04 H new ATOM 0 HH11 ARG A 13 0.631 -19.059 -23.525 1.00 64.41 H new ATOM 0 HH12 ARG A 13 2.036 -19.786 -22.738 1.00 64.41 H new ATOM 0 HH21 ARG A 13 4.215 -17.145 -23.579 1.00 41.10 H new ATOM 0 HH22 ARG A 13 4.056 -18.707 -22.768 1.00 41.10 H new ATOM 214 N ARG A 14 -4.064 -14.302 -27.414 1.00 52.12 N ATOM 215 CA ARG A 14 -5.157 -14.502 -28.358 1.00 61.24 C ATOM 216 C ARG A 14 -5.134 -13.437 -29.451 1.00 24.21 C ATOM 217 O ARG A 14 -5.082 -13.753 -30.640 1.00 55.53 O ATOM 218 CB ARG A 14 -6.501 -14.471 -27.629 1.00 54.22 C ATOM 219 CG ARG A 14 -7.683 -14.190 -28.543 1.00 32.12 C ATOM 220 CD ARG A 14 -8.114 -12.734 -28.465 1.00 11.21 C ATOM 221 NE ARG A 14 -9.475 -12.592 -27.955 1.00 74.35 N ATOM 222 CZ ARG A 14 -10.556 -12.957 -28.636 1.00 14.20 C ATOM 223 NH1 ARG A 14 -10.435 -13.482 -29.847 1.00 74.32 N ATOM 224 NH2 ARG A 14 -11.762 -12.796 -28.105 1.00 23.42 N ATOM 0 H ARG A 14 -4.346 -13.896 -26.522 1.00 52.12 H new ATOM 0 HA ARG A 14 -5.027 -15.479 -28.824 1.00 61.24 H new ATOM 0 HB2 ARG A 14 -6.657 -15.428 -27.131 1.00 54.22 H new ATOM 0 HB3 ARG A 14 -6.465 -13.709 -26.851 1.00 54.22 H new ATOM 0 HG2 ARG A 14 -7.416 -14.437 -29.571 1.00 32.12 H new ATOM 0 HG3 ARG A 14 -8.519 -14.833 -28.267 1.00 32.12 H new ATOM 0 HD2 ARG A 14 -7.426 -12.187 -27.820 1.00 11.21 H new ATOM 0 HD3 ARG A 14 -8.049 -12.283 -29.455 1.00 11.21 H new ATOM 0 HE ARG A 14 -9.603 -12.191 -27.026 1.00 74.35 H new ATOM 0 HH11 ARG A 14 -9.510 -13.607 -30.259 1.00 74.32 H new ATOM 0 HH12 ARG A 14 -11.267 -13.761 -30.367 1.00 74.32 H new ATOM 0 HH21 ARG A 14 -11.859 -12.392 -27.174 1.00 23.42 H new ATOM 0 HH22 ARG A 14 -12.591 -13.076 -28.628 1.00 23.42 H new ATOM 238 N THR A 15 -5.172 -12.174 -29.039 1.00 41.44 N ATOM 239 CA THR A 15 -5.157 -11.062 -29.982 1.00 20.11 C ATOM 240 C THR A 15 -3.734 -10.583 -30.244 1.00 41.32 C ATOM 241 O THR A 15 -3.523 -9.553 -30.884 1.00 12.04 O ATOM 242 CB THR A 15 -5.999 -9.879 -29.468 1.00 43.34 C ATOM 243 OG1 THR A 15 -5.867 -8.762 -30.356 1.00 33.53 O ATOM 244 CG2 THR A 15 -5.565 -9.473 -28.068 1.00 21.42 C ATOM 0 H THR A 15 -5.213 -11.895 -28.059 1.00 41.44 H new ATOM 0 HA THR A 15 -5.590 -11.430 -30.912 1.00 20.11 H new ATOM 0 HB THR A 15 -7.042 -10.193 -29.431 1.00 43.34 H new ATOM 0 HG1 THR A 15 -5.142 -8.934 -30.992 1.00 33.53 H new ATOM 0 HG21 THR A 15 -6.174 -8.636 -27.727 1.00 21.42 H new ATOM 0 HG22 THR A 15 -5.693 -10.316 -27.389 1.00 21.42 H new ATOM 0 HG23 THR A 15 -4.516 -9.176 -28.084 1.00 21.42 H new ATOM 252 N GLY A 16 -2.759 -11.337 -29.746 1.00 63.23 N ATOM 253 CA GLY A 16 -1.367 -10.973 -29.938 1.00 52.32 C ATOM 254 C GLY A 16 -1.089 -9.530 -29.565 1.00 60.11 C ATOM 255 O GLY A 16 -0.800 -8.702 -30.429 1.00 11.30 O ATOM 0 H GLY A 16 -2.908 -12.194 -29.213 1.00 63.23 H new ATOM 0 HA2 GLY A 16 -0.737 -11.628 -29.337 1.00 52.32 H new ATOM 0 HA3 GLY A 16 -1.093 -11.135 -30.980 1.00 52.32 H new ATOM 259 N LYS A 17 -1.177 -9.227 -28.274 1.00 54.25 N ATOM 260 CA LYS A 17 -0.934 -7.874 -27.787 1.00 64.34 C ATOM 261 C LYS A 17 -0.499 -7.893 -26.325 1.00 51.34 C ATOM 262 O LYS A 17 -1.257 -8.305 -25.447 1.00 21.41 O ATOM 263 CB LYS A 17 -2.192 -7.019 -27.946 1.00 14.54 C ATOM 264 CG LYS A 17 -2.482 -6.622 -29.383 1.00 61.40 C ATOM 265 CD LYS A 17 -3.666 -5.674 -29.473 1.00 4.15 C ATOM 266 CE LYS A 17 -3.215 -4.222 -29.512 1.00 3.11 C ATOM 267 NZ LYS A 17 -3.219 -3.677 -30.898 1.00 24.21 N ATOM 0 H LYS A 17 -1.415 -9.901 -27.546 1.00 54.25 H new ATOM 0 HA LYS A 17 -0.130 -7.439 -28.381 1.00 64.34 H new ATOM 0 HB2 LYS A 17 -3.046 -7.568 -27.551 1.00 14.54 H new ATOM 0 HB3 LYS A 17 -2.086 -6.117 -27.343 1.00 14.54 H new ATOM 0 HG2 LYS A 17 -1.601 -6.147 -29.815 1.00 61.40 H new ATOM 0 HG3 LYS A 17 -2.684 -7.515 -29.974 1.00 61.40 H new ATOM 0 HD2 LYS A 17 -4.247 -5.900 -30.367 1.00 4.15 H new ATOM 0 HD3 LYS A 17 -4.324 -5.829 -28.618 1.00 4.15 H new ATOM 0 HE2 LYS A 17 -3.872 -3.621 -28.883 1.00 3.11 H new ATOM 0 HE3 LYS A 17 -2.212 -4.142 -29.093 1.00 3.11 H new ATOM 0 HZ1 LYS A 17 -2.906 -2.685 -30.882 1.00 24.21 H new ATOM 0 HZ2 LYS A 17 -2.573 -4.235 -31.492 1.00 24.21 H new ATOM 0 HZ3 LYS A 17 -4.181 -3.730 -31.289 1.00 24.21 H new ATOM 281 N CYS A 18 0.725 -7.442 -26.071 1.00 13.31 N ATOM 282 CA CYS A 18 1.260 -7.405 -24.715 1.00 62.04 C ATOM 283 C CYS A 18 1.978 -6.085 -24.450 1.00 25.12 C ATOM 284 O CYS A 18 2.422 -5.411 -25.379 1.00 70.21 O ATOM 285 CB CYS A 18 2.221 -8.575 -24.492 1.00 52.24 C ATOM 286 SG CYS A 18 1.589 -10.179 -25.081 1.00 54.43 S ATOM 0 H CYS A 18 1.365 -7.097 -26.786 1.00 13.31 H new ATOM 0 HA CYS A 18 0.426 -7.491 -24.019 1.00 62.04 H new ATOM 0 HB2 CYS A 18 3.162 -8.360 -24.998 1.00 52.24 H new ATOM 0 HB3 CYS A 18 2.442 -8.652 -23.427 1.00 52.24 H new ATOM 291 N GLN A 19 2.089 -5.724 -23.176 1.00 13.24 N ATOM 292 CA GLN A 19 2.753 -4.485 -22.788 1.00 55.31 C ATOM 293 C GLN A 19 2.705 -4.291 -21.276 1.00 32.50 C ATOM 294 O GLN A 19 1.859 -4.870 -20.593 1.00 2.50 O ATOM 295 CB GLN A 19 2.100 -3.291 -23.488 1.00 34.35 C ATOM 296 CG GLN A 19 2.034 -2.041 -22.625 1.00 24.43 C ATOM 297 CD GLN A 19 1.355 -0.882 -23.327 1.00 30.32 C ATOM 298 OE1 GLN A 19 0.132 -0.749 -23.287 1.00 55.51 O ATOM 299 NE2 GLN A 19 2.147 -0.036 -23.975 1.00 31.11 N ATOM 0 H GLN A 19 1.728 -6.272 -22.395 1.00 13.24 H new ATOM 0 HA GLN A 19 3.797 -4.551 -23.094 1.00 55.31 H new ATOM 0 HB2 GLN A 19 2.656 -3.065 -24.398 1.00 34.35 H new ATOM 0 HB3 GLN A 19 1.090 -3.566 -23.792 1.00 34.35 H new ATOM 0 HG2 GLN A 19 1.497 -2.268 -21.704 1.00 24.43 H new ATOM 0 HG3 GLN A 19 3.044 -1.747 -22.340 1.00 24.43 H new ATOM 0 HE21 GLN A 19 3.156 -0.185 -23.982 1.00 31.11 H new ATOM 0 HE22 GLN A 19 1.746 0.763 -24.466 1.00 31.11 H new ATOM 308 N ARG A 20 3.618 -3.476 -20.760 1.00 11.54 N ATOM 309 CA ARG A 20 3.681 -3.208 -19.328 1.00 12.51 C ATOM 310 C ARG A 20 3.432 -1.730 -19.040 1.00 41.20 C ATOM 311 O ARG A 20 4.055 -0.856 -19.643 1.00 4.44 O ATOM 312 CB ARG A 20 5.042 -3.625 -18.769 1.00 21.04 C ATOM 313 CG ARG A 20 5.844 -2.470 -18.192 1.00 41.43 C ATOM 314 CD ARG A 20 7.119 -2.956 -17.521 1.00 33.51 C ATOM 315 NE ARG A 20 8.298 -2.721 -18.350 1.00 21.05 N ATOM 316 CZ ARG A 20 9.505 -3.194 -18.061 1.00 4.33 C ATOM 317 NH1 ARG A 20 9.692 -3.924 -16.970 1.00 14.12 N ATOM 318 NH2 ARG A 20 10.530 -2.937 -18.864 1.00 54.43 N ATOM 0 H ARG A 20 4.325 -2.989 -21.312 1.00 11.54 H new ATOM 0 HA ARG A 20 2.901 -3.792 -18.840 1.00 12.51 H new ATOM 0 HB2 ARG A 20 4.892 -4.375 -17.993 1.00 21.04 H new ATOM 0 HB3 ARG A 20 5.621 -4.098 -19.562 1.00 21.04 H new ATOM 0 HG2 ARG A 20 6.095 -1.767 -18.987 1.00 41.43 H new ATOM 0 HG3 ARG A 20 5.235 -1.928 -17.468 1.00 41.43 H new ATOM 0 HD2 ARG A 20 7.241 -2.448 -16.564 1.00 33.51 H new ATOM 0 HD3 ARG A 20 7.033 -4.021 -17.307 1.00 33.51 H new ATOM 0 HE ARG A 20 8.189 -2.163 -19.197 1.00 21.05 H new ATOM 0 HH11 ARG A 20 8.908 -4.124 -16.350 1.00 14.12 H new ATOM 0 HH12 ARG A 20 10.620 -4.286 -16.751 1.00 14.12 H new ATOM 0 HH21 ARG A 20 10.391 -2.376 -19.704 1.00 54.43 H new ATOM 0 HH22 ARG A 20 11.456 -3.301 -18.641 1.00 54.43 H new ATOM 332 N PHE A 21 2.517 -1.458 -18.116 1.00 31.34 N ATOM 333 CA PHE A 21 2.184 -0.087 -17.749 1.00 4.44 C ATOM 334 C PHE A 21 3.002 0.367 -16.543 1.00 12.14 C ATOM 335 O PHE A 21 2.971 1.538 -16.165 1.00 65.23 O ATOM 336 CB PHE A 21 0.690 0.034 -17.441 1.00 24.52 C ATOM 337 CG PHE A 21 -0.191 -0.311 -18.607 1.00 15.51 C ATOM 338 CD1 PHE A 21 -1.347 0.412 -18.856 1.00 1.43 C ATOM 339 CD2 PHE A 21 0.135 -1.357 -19.454 1.00 32.40 C ATOM 340 CE1 PHE A 21 -2.161 0.099 -19.928 1.00 65.32 C ATOM 341 CE2 PHE A 21 -0.675 -1.675 -20.528 1.00 64.51 C ATOM 342 CZ PHE A 21 -1.824 -0.947 -20.765 1.00 33.42 C ATOM 0 H PHE A 21 1.992 -2.170 -17.607 1.00 31.34 H new ATOM 0 HA PHE A 21 2.426 0.557 -18.594 1.00 4.44 H new ATOM 0 HB2 PHE A 21 0.445 -0.621 -16.604 1.00 24.52 H new ATOM 0 HB3 PHE A 21 0.474 1.054 -17.122 1.00 24.52 H new ATOM 0 HD1 PHE A 21 -1.615 1.230 -18.204 1.00 1.43 H new ATOM 0 HD2 PHE A 21 1.032 -1.931 -19.273 1.00 32.40 H new ATOM 0 HE1 PHE A 21 -3.059 0.671 -20.111 1.00 65.32 H new ATOM 0 HE2 PHE A 21 -0.409 -2.493 -21.182 1.00 64.51 H new ATOM 0 HZ PHE A 21 -2.458 -1.195 -21.603 1.00 33.42 H new