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=-0.055) USER MOD Single : A 15 THR OG1 : rot -9:sc= 1.11 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc=-0.00869 X(o=-0.0087,f=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.817 -4.273 -11.406 1.00 61.44 N ATOM 94 CA PRO A 7 4.880 -3.398 -12.117 1.00 3.12 C ATOM 95 C PRO A 7 3.695 -4.164 -12.694 1.00 50.11 C ATOM 96 O PRO A 7 3.536 -5.359 -12.445 1.00 62.43 O ATOM 97 CB PRO A 7 5.733 -2.805 -13.242 1.00 14.34 C ATOM 98 CG PRO A 7 6.812 -3.806 -13.467 1.00 61.33 C ATOM 99 CD PRO A 7 7.094 -4.421 -12.124 1.00 44.42 C ATOM 0 HA PRO A 7 4.440 -2.650 -11.457 1.00 3.12 H new ATOM 0 HB2 PRO A 7 5.143 -2.649 -14.145 1.00 14.34 H new ATOM 0 HB3 PRO A 7 6.145 -1.836 -12.958 1.00 14.34 H new ATOM 0 HG2 PRO A 7 6.498 -4.564 -14.185 1.00 61.33 H new ATOM 0 HG3 PRO A 7 7.705 -3.332 -13.874 1.00 61.33 H new ATOM 0 HD2 PRO A 7 7.385 -5.467 -12.214 1.00 44.42 H new ATOM 0 HD3 PRO A 7 7.906 -3.907 -11.609 1.00 44.42 H new ATOM 107 N ILE A 8 2.866 -3.469 -13.466 1.00 2.34 N ATOM 108 CA ILE A 8 1.696 -4.085 -14.079 1.00 44.01 C ATOM 109 C ILE A 8 1.833 -4.134 -15.597 1.00 25.30 C ATOM 110 O ILE A 8 2.034 -3.107 -16.246 1.00 32.02 O ATOM 111 CB ILE A 8 0.405 -3.328 -13.716 1.00 4.32 C ATOM 112 CG1 ILE A 8 0.658 -1.819 -13.710 1.00 51.42 C ATOM 113 CG2 ILE A 8 -0.116 -3.788 -12.363 1.00 23.14 C ATOM 114 CD1 ILE A 8 -0.587 -0.999 -13.452 1.00 42.32 C ATOM 0 H ILE A 8 2.983 -2.479 -13.682 1.00 2.34 H new ATOM 0 HA ILE A 8 1.633 -5.101 -13.689 1.00 44.01 H new ATOM 0 HB ILE A 8 -0.352 -3.548 -14.469 1.00 4.32 H new ATOM 0 HG12 ILE A 8 1.401 -1.586 -12.947 1.00 51.42 H new ATOM 0 HG13 ILE A 8 1.084 -1.526 -14.670 1.00 51.42 H new ATOM 0 HG21 ILE A 8 -1.029 -3.244 -12.120 1.00 23.14 H new ATOM 0 HG22 ILE A 8 -0.329 -4.856 -12.399 1.00 23.14 H new ATOM 0 HG23 ILE A 8 0.636 -3.594 -11.598 1.00 23.14 H new ATOM 0 HD11 ILE A 8 -0.333 0.061 -13.462 1.00 42.32 H new ATOM 0 HD12 ILE A 8 -1.324 -1.203 -14.229 1.00 42.32 H new ATOM 0 HD13 ILE A 8 -1.002 -1.264 -12.479 1.00 42.32 H new ATOM 126 N ILE A 9 1.722 -5.334 -16.157 1.00 25.22 N ATOM 127 CA ILE A 9 1.831 -5.517 -17.599 1.00 0.31 C ATOM 128 C ILE A 9 0.767 -6.481 -18.113 1.00 25.25 C ATOM 129 O ILE A 9 0.515 -7.523 -17.507 1.00 70.21 O ATOM 130 CB ILE A 9 3.222 -6.045 -17.996 1.00 60.13 C ATOM 131 CG1 ILE A 9 3.088 -7.323 -18.827 1.00 20.01 C ATOM 132 CG2 ILE A 9 4.066 -6.299 -16.756 1.00 43.24 C ATOM 133 CD1 ILE A 9 2.642 -7.074 -20.251 1.00 21.32 C ATOM 0 H ILE A 9 1.557 -6.194 -15.634 1.00 25.22 H new ATOM 0 HA ILE A 9 1.680 -4.538 -18.054 1.00 0.31 H new ATOM 0 HB ILE A 9 3.722 -5.290 -18.603 1.00 60.13 H new ATOM 0 HG12 ILE A 9 4.047 -7.840 -18.841 1.00 20.01 H new ATOM 0 HG13 ILE A 9 2.374 -7.989 -18.342 1.00 20.01 H new ATOM 0 HG21 ILE A 9 5.046 -6.672 -17.053 1.00 43.24 H new ATOM 0 HG22 ILE A 9 4.185 -5.369 -16.200 1.00 43.24 H new ATOM 0 HG23 ILE A 9 3.573 -7.038 -16.125 1.00 43.24 H new ATOM 0 HD11 ILE A 9 2.569 -8.024 -20.781 1.00 21.32 H new ATOM 0 HD12 ILE A 9 1.668 -6.585 -20.247 1.00 21.32 H new ATOM 0 HD13 ILE A 9 3.368 -6.434 -20.753 1.00 21.32 H new ATOM 145 N TYR A 10 0.148 -6.128 -19.233 1.00 42.13 N ATOM 146 CA TYR A 10 -0.889 -6.962 -19.829 1.00 0.21 C ATOM 147 C TYR A 10 -0.446 -7.495 -21.188 1.00 41.31 C ATOM 148 O TYR A 10 0.338 -6.858 -21.893 1.00 1.14 O ATOM 149 CB TYR A 10 -2.188 -6.168 -19.979 1.00 3.23 C ATOM 150 CG TYR A 10 -2.316 -5.462 -21.310 1.00 2.24 C ATOM 151 CD1 TYR A 10 -1.705 -4.233 -21.528 1.00 14.34 C ATOM 152 CD2 TYR A 10 -3.048 -6.023 -22.349 1.00 23.14 C ATOM 153 CE1 TYR A 10 -1.820 -3.584 -22.742 1.00 12.53 C ATOM 154 CE2 TYR A 10 -3.167 -5.382 -23.566 1.00 44.14 C ATOM 155 CZ TYR A 10 -2.551 -4.162 -23.758 1.00 33.30 C ATOM 156 OH TYR A 10 -2.669 -3.520 -24.969 1.00 45.31 O ATOM 0 H TYR A 10 0.346 -5.270 -19.747 1.00 42.13 H new ATOM 0 HA TYR A 10 -1.063 -7.809 -19.166 1.00 0.21 H new ATOM 0 HB2 TYR A 10 -3.034 -6.844 -19.853 1.00 3.23 H new ATOM 0 HB3 TYR A 10 -2.248 -5.430 -19.179 1.00 3.23 H new ATOM 0 HD1 TYR A 10 -1.131 -3.778 -20.735 1.00 14.34 H new ATOM 0 HD2 TYR A 10 -3.532 -6.977 -22.202 1.00 23.14 H new ATOM 0 HE1 TYR A 10 -1.340 -2.629 -22.894 1.00 12.53 H new ATOM 0 HE2 TYR A 10 -3.739 -5.833 -24.363 1.00 44.14 H new ATOM 0 HH TYR A 10 -3.216 -4.063 -25.575 1.00 45.31 H new ATOM 166 N CYS A 11 -0.954 -8.668 -21.551 1.00 13.52 N ATOM 167 CA CYS A 11 -0.613 -9.288 -22.825 1.00 31.41 C ATOM 168 C CYS A 11 -1.799 -10.068 -23.385 1.00 73.10 C ATOM 169 O CYS A 11 -2.411 -10.874 -22.686 1.00 30.43 O ATOM 170 CB CYS A 11 0.589 -10.219 -22.657 1.00 24.23 C ATOM 171 SG CYS A 11 1.344 -10.751 -24.227 1.00 51.53 S ATOM 0 H CYS A 11 -1.604 -9.208 -20.980 1.00 13.52 H new ATOM 0 HA CYS A 11 -0.356 -8.496 -23.529 1.00 31.41 H new ATOM 0 HB2 CYS A 11 1.345 -9.714 -22.056 1.00 24.23 H new ATOM 0 HB3 CYS A 11 0.276 -11.102 -22.099 1.00 24.23 H new ATOM 176 N ASN A 12 -2.118 -9.821 -24.652 1.00 23.14 N ATOM 177 CA ASN A 12 -3.230 -10.499 -25.306 1.00 75.52 C ATOM 178 C ASN A 12 -2.724 -11.543 -26.298 1.00 13.43 C ATOM 179 O ASN A 12 -2.557 -11.257 -27.484 1.00 33.04 O ATOM 180 CB ASN A 12 -4.121 -9.485 -26.026 1.00 41.23 C ATOM 181 CG ASN A 12 -5.475 -9.330 -25.362 1.00 75.42 C ATOM 182 OD1 ASN A 12 -6.194 -10.309 -25.157 1.00 3.12 O ATOM 183 ND2 ASN A 12 -5.831 -8.097 -25.023 1.00 42.52 N ATOM 0 H ASN A 12 -1.622 -9.156 -25.245 1.00 23.14 H new ATOM 0 HA ASN A 12 -3.815 -11.006 -24.539 1.00 75.52 H new ATOM 0 HB2 ASN A 12 -3.619 -8.518 -26.051 1.00 41.23 H new ATOM 0 HB3 ASN A 12 -4.261 -9.798 -27.061 1.00 41.23 H new ATOM 0 HD21 ASN A 12 -6.732 -7.932 -24.574 1.00 42.52 H new ATOM 0 HD22 ASN A 12 -5.204 -7.315 -25.212 1.00 42.52 H new ATOM 190 N ARG A 13 -2.483 -12.752 -25.804 1.00 24.44 N ATOM 191 CA ARG A 13 -1.995 -13.838 -26.646 1.00 30.24 C ATOM 192 C ARG A 13 -2.953 -14.100 -27.804 1.00 33.43 C ATOM 193 O ARG A 13 -2.594 -14.753 -28.784 1.00 32.01 O ATOM 194 CB ARG A 13 -1.817 -15.113 -25.819 1.00 3.34 C ATOM 195 CG ARG A 13 -3.100 -15.600 -25.166 1.00 10.21 C ATOM 196 CD ARG A 13 -2.899 -15.886 -23.686 1.00 4.20 C ATOM 197 NE ARG A 13 -1.739 -16.741 -23.447 1.00 11.24 N ATOM 198 CZ ARG A 13 -1.199 -16.928 -22.247 1.00 73.34 C ATOM 199 NH1 ARG A 13 -1.712 -16.325 -21.184 1.00 50.52 N ATOM 200 NH2 ARG A 13 -0.145 -17.722 -22.110 1.00 4.30 N ATOM 0 H ARG A 13 -2.617 -13.005 -24.825 1.00 24.44 H new ATOM 0 HA ARG A 13 -1.029 -13.541 -27.055 1.00 30.24 H new ATOM 0 HB2 ARG A 13 -1.425 -15.901 -26.462 1.00 3.34 H new ATOM 0 HB3 ARG A 13 -1.071 -14.933 -25.045 1.00 3.34 H new ATOM 0 HG2 ARG A 13 -3.880 -14.849 -25.290 1.00 10.21 H new ATOM 0 HG3 ARG A 13 -3.445 -16.504 -25.669 1.00 10.21 H new ATOM 0 HD2 ARG A 13 -2.773 -14.946 -23.149 1.00 4.20 H new ATOM 0 HD3 ARG A 13 -3.792 -16.366 -23.285 1.00 4.20 H new ATOM 0 HE ARG A 13 -1.321 -17.220 -24.244 1.00 11.24 H new ATOM 0 HH11 ARG A 13 -2.523 -15.715 -21.286 1.00 50.52 H new ATOM 0 HH12 ARG A 13 -1.295 -16.471 -20.264 1.00 50.52 H new ATOM 0 HH21 ARG A 13 0.251 -18.189 -22.926 1.00 4.30 H new ATOM 0 HH22 ARG A 13 0.269 -17.865 -21.189 1.00 4.30 H new ATOM 214 N ARG A 14 -4.174 -13.588 -27.683 1.00 5.11 N ATOM 215 CA ARG A 14 -5.184 -13.768 -28.718 1.00 62.14 C ATOM 216 C ARG A 14 -4.827 -12.972 -29.971 1.00 20.34 C ATOM 217 O ARG A 14 -5.162 -13.368 -31.088 1.00 2.32 O ATOM 218 CB ARG A 14 -6.557 -13.337 -28.201 1.00 54.33 C ATOM 219 CG ARG A 14 -7.050 -14.160 -27.022 1.00 52.42 C ATOM 220 CD ARG A 14 -7.283 -15.610 -27.414 1.00 33.31 C ATOM 221 NE ARG A 14 -7.691 -16.427 -26.273 1.00 45.44 N ATOM 222 CZ ARG A 14 -8.118 -17.680 -26.382 1.00 4.33 C ATOM 223 NH1 ARG A 14 -8.193 -18.257 -27.573 1.00 25.53 N ATOM 224 NH2 ARG A 14 -8.470 -18.358 -25.297 1.00 54.20 N ATOM 0 H ARG A 14 -4.487 -13.045 -26.878 1.00 5.11 H new ATOM 0 HA ARG A 14 -5.217 -14.826 -28.978 1.00 62.14 H new ATOM 0 HB2 ARG A 14 -6.512 -12.288 -27.908 1.00 54.33 H new ATOM 0 HB3 ARG A 14 -7.281 -13.411 -29.013 1.00 54.33 H new ATOM 0 HG2 ARG A 14 -6.320 -14.113 -26.214 1.00 52.42 H new ATOM 0 HG3 ARG A 14 -7.977 -13.732 -26.640 1.00 52.42 H new ATOM 0 HD2 ARG A 14 -8.050 -15.658 -28.187 1.00 33.31 H new ATOM 0 HD3 ARG A 14 -6.370 -16.020 -27.845 1.00 33.31 H new ATOM 0 HE ARG A 14 -7.645 -16.012 -25.342 1.00 45.44 H new ATOM 0 HH11 ARG A 14 -7.922 -17.739 -28.409 1.00 25.53 H new ATOM 0 HH12 ARG A 14 -8.521 -19.219 -27.654 1.00 25.53 H new ATOM 0 HH21 ARG A 14 -8.413 -17.917 -24.379 1.00 54.20 H new ATOM 0 HH22 ARG A 14 -8.798 -19.320 -25.381 1.00 54.20 H new ATOM 238 N THR A 15 -4.145 -11.848 -29.776 1.00 53.55 N ATOM 239 CA THR A 15 -3.744 -10.995 -30.889 1.00 35.24 C ATOM 240 C THR A 15 -2.268 -10.629 -30.796 1.00 43.11 C ATOM 241 O THR A 15 -1.778 -9.790 -31.551 1.00 65.53 O ATOM 242 CB THR A 15 -4.580 -9.702 -30.935 1.00 74.32 C ATOM 243 OG1 THR A 15 -4.088 -8.837 -31.964 1.00 63.14 O ATOM 244 CG2 THR A 15 -4.538 -8.982 -29.596 1.00 44.42 C ATOM 0 H THR A 15 -3.859 -11.507 -28.858 1.00 53.55 H new ATOM 0 HA THR A 15 -3.918 -11.564 -31.802 1.00 35.24 H new ATOM 0 HB THR A 15 -5.614 -9.971 -31.152 1.00 74.32 H new ATOM 0 HG1 THR A 15 -3.244 -9.191 -32.313 1.00 63.14 H new ATOM 0 HG21 THR A 15 -5.135 -8.072 -29.653 1.00 44.42 H new ATOM 0 HG22 THR A 15 -4.941 -9.633 -28.820 1.00 44.42 H new ATOM 0 HG23 THR A 15 -3.507 -8.724 -29.354 1.00 44.42 H new ATOM 252 N GLY A 16 -1.562 -11.264 -29.865 1.00 11.11 N ATOM 253 CA GLY A 16 -0.147 -10.991 -29.692 1.00 34.24 C ATOM 254 C GLY A 16 0.138 -9.517 -29.482 1.00 35.21 C ATOM 255 O GLY A 16 0.697 -8.854 -30.356 1.00 32.41 O ATOM 0 H GLY A 16 -1.945 -11.962 -29.228 1.00 11.11 H new ATOM 0 HA2 GLY A 16 0.227 -11.555 -28.838 1.00 34.24 H new ATOM 0 HA3 GLY A 16 0.397 -11.342 -30.569 1.00 34.24 H new ATOM 259 N LYS A 17 -0.249 -9.001 -28.320 1.00 51.03 N ATOM 260 CA LYS A 17 -0.033 -7.596 -27.997 1.00 40.32 C ATOM 261 C LYS A 17 0.018 -7.386 -26.487 1.00 70.12 C ATOM 262 O LYS A 17 -0.965 -7.622 -25.784 1.00 0.11 O ATOM 263 CB LYS A 17 -1.143 -6.735 -28.605 1.00 43.20 C ATOM 264 CG LYS A 17 -1.031 -6.573 -30.111 1.00 72.32 C ATOM 265 CD LYS A 17 -2.079 -5.613 -30.648 1.00 40.31 C ATOM 266 CE LYS A 17 -1.718 -5.115 -32.039 1.00 41.32 C ATOM 267 NZ LYS A 17 -0.784 -3.956 -31.988 1.00 42.04 N ATOM 0 H LYS A 17 -0.714 -9.535 -27.586 1.00 51.03 H new ATOM 0 HA LYS A 17 0.925 -7.295 -28.420 1.00 40.32 H new ATOM 0 HB2 LYS A 17 -2.109 -7.181 -28.367 1.00 43.20 H new ATOM 0 HB3 LYS A 17 -1.123 -5.750 -28.139 1.00 43.20 H new ATOM 0 HG2 LYS A 17 -0.036 -6.207 -30.365 1.00 72.32 H new ATOM 0 HG3 LYS A 17 -1.146 -7.544 -30.592 1.00 72.32 H new ATOM 0 HD2 LYS A 17 -3.048 -6.111 -30.679 1.00 40.31 H new ATOM 0 HD3 LYS A 17 -2.178 -4.765 -29.971 1.00 40.31 H new ATOM 0 HE2 LYS A 17 -1.261 -5.925 -32.607 1.00 41.32 H new ATOM 0 HE3 LYS A 17 -2.626 -4.827 -32.569 1.00 41.32 H new ATOM 0 HZ1 LYS A 17 -0.562 -3.646 -32.956 1.00 42.04 H new ATOM 0 HZ2 LYS A 17 -1.230 -3.174 -31.467 1.00 42.04 H new ATOM 0 HZ3 LYS A 17 0.093 -4.238 -31.505 1.00 42.04 H new ATOM 281 N CYS A 18 1.169 -6.941 -25.995 1.00 11.43 N ATOM 282 CA CYS A 18 1.348 -6.698 -24.568 1.00 42.04 C ATOM 283 C CYS A 18 1.890 -5.293 -24.320 1.00 22.45 C ATOM 284 O CYS A 18 2.275 -4.592 -25.255 1.00 15.44 O ATOM 285 CB CYS A 18 2.298 -7.737 -23.968 1.00 51.35 C ATOM 286 SG CYS A 18 2.396 -9.290 -24.916 1.00 14.33 S ATOM 0 H CYS A 18 1.992 -6.741 -26.563 1.00 11.43 H new ATOM 0 HA CYS A 18 0.375 -6.784 -24.085 1.00 42.04 H new ATOM 0 HB2 CYS A 18 3.296 -7.303 -23.897 1.00 51.35 H new ATOM 0 HB3 CYS A 18 1.976 -7.964 -22.952 1.00 51.35 H new ATOM 291 N GLN A 19 1.917 -4.891 -23.053 1.00 24.40 N ATOM 292 CA GLN A 19 2.412 -3.571 -22.682 1.00 12.15 C ATOM 293 C GLN A 19 2.344 -3.369 -21.171 1.00 72.23 C ATOM 294 O GLN A 19 1.558 -4.020 -20.483 1.00 72.51 O ATOM 295 CB GLN A 19 1.604 -2.483 -23.390 1.00 55.32 C ATOM 296 CG GLN A 19 1.281 -1.290 -22.504 1.00 70.23 C ATOM 297 CD GLN A 19 0.485 -0.223 -23.229 1.00 44.35 C ATOM 298 OE1 GLN A 19 -0.619 0.133 -22.816 1.00 44.13 O ATOM 299 NE2 GLN A 19 1.043 0.295 -24.318 1.00 3.04 N ATOM 0 H GLN A 19 1.602 -5.460 -22.267 1.00 24.40 H new ATOM 0 HA GLN A 19 3.454 -3.501 -22.993 1.00 12.15 H new ATOM 0 HB2 GLN A 19 2.161 -2.138 -24.261 1.00 55.32 H new ATOM 0 HB3 GLN A 19 0.673 -2.915 -23.757 1.00 55.32 H new ATOM 0 HG2 GLN A 19 0.718 -1.630 -21.635 1.00 70.23 H new ATOM 0 HG3 GLN A 19 2.209 -0.856 -22.133 1.00 70.23 H new ATOM 0 HE21 GLN A 19 1.960 -0.030 -24.625 1.00 3.04 H new ATOM 0 HE22 GLN A 19 0.554 1.017 -24.847 1.00 3.04 H new ATOM 308 N ARG A 20 3.173 -2.463 -20.662 1.00 74.54 N ATOM 309 CA ARG A 20 3.207 -2.177 -19.233 1.00 65.33 C ATOM 310 C ARG A 20 2.558 -0.830 -18.933 1.00 14.14 C ATOM 311 O ARG A 20 2.728 0.134 -19.679 1.00 63.14 O ATOM 312 CB ARG A 20 4.650 -2.184 -18.725 1.00 64.42 C ATOM 313 CG ARG A 20 5.016 -3.438 -17.947 1.00 13.45 C ATOM 314 CD ARG A 20 6.163 -3.180 -16.982 1.00 15.52 C ATOM 315 NE ARG A 20 7.203 -4.199 -17.084 1.00 4.24 N ATOM 316 CZ ARG A 20 8.009 -4.324 -18.132 1.00 44.01 C ATOM 317 NH1 ARG A 20 7.895 -3.498 -19.163 1.00 10.33 N ATOM 318 NH2 ARG A 20 8.933 -5.277 -18.151 1.00 15.11 N ATOM 0 H ARG A 20 3.830 -1.915 -21.218 1.00 74.54 H new ATOM 0 HA ARG A 20 2.643 -2.955 -18.718 1.00 65.33 H new ATOM 0 HB2 ARG A 20 5.326 -2.083 -19.574 1.00 64.42 H new ATOM 0 HB3 ARG A 20 4.806 -1.313 -18.088 1.00 64.42 H new ATOM 0 HG2 ARG A 20 4.146 -3.791 -17.394 1.00 13.45 H new ATOM 0 HG3 ARG A 20 5.295 -4.230 -18.642 1.00 13.45 H new ATOM 0 HD2 ARG A 20 6.595 -2.200 -17.185 1.00 15.52 H new ATOM 0 HD3 ARG A 20 5.780 -3.154 -15.962 1.00 15.52 H new ATOM 0 HE ARG A 20 7.317 -4.851 -16.308 1.00 4.24 H new ATOM 0 HH11 ARG A 20 7.187 -2.764 -19.153 1.00 10.33 H new ATOM 0 HH12 ARG A 20 8.516 -3.597 -19.966 1.00 10.33 H new ATOM 0 HH21 ARG A 20 9.025 -5.914 -17.360 1.00 15.11 H new ATOM 0 HH22 ARG A 20 9.551 -5.372 -18.957 1.00 15.11 H new ATOM 332 N PHE A 21 1.812 -0.771 -17.834 1.00 54.55 N ATOM 333 CA PHE A 21 1.135 0.458 -17.436 1.00 33.04 C ATOM 334 C PHE A 21 1.979 1.245 -16.437 1.00 70.42 C ATOM 335 O PHE A 21 1.470 1.735 -15.430 1.00 51.33 O ATOM 336 CB PHE A 21 -0.231 0.138 -16.825 1.00 31.53 C ATOM 337 CG PHE A 21 -1.073 -0.765 -17.680 1.00 34.30 C ATOM 338 CD1 PHE A 21 -0.702 -2.083 -17.894 1.00 52.14 C ATOM 339 CD2 PHE A 21 -2.236 -0.296 -18.270 1.00 20.21 C ATOM 340 CE1 PHE A 21 -1.475 -2.917 -18.681 1.00 12.44 C ATOM 341 CE2 PHE A 21 -3.013 -1.125 -19.057 1.00 31.24 C ATOM 342 CZ PHE A 21 -2.632 -2.437 -19.263 1.00 43.42 C ATOM 0 H PHE A 21 1.661 -1.559 -17.204 1.00 54.55 H new ATOM 0 HA PHE A 21 0.993 1.070 -18.327 1.00 33.04 H new ATOM 0 HB2 PHE A 21 -0.084 -0.330 -15.851 1.00 31.53 H new ATOM 0 HB3 PHE A 21 -0.770 1.069 -16.653 1.00 31.53 H new ATOM 0 HD1 PHE A 21 0.202 -2.463 -17.441 1.00 52.14 H new ATOM 0 HD2 PHE A 21 -2.539 0.729 -18.113 1.00 20.21 H new ATOM 0 HE1 PHE A 21 -1.174 -3.942 -18.840 1.00 12.44 H new ATOM 0 HE2 PHE A 21 -3.917 -0.747 -19.511 1.00 31.24 H new ATOM 0 HZ PHE A 21 -3.238 -3.086 -19.878 1.00 43.42 H new