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=-0.026) USER MOD Single : A 15 THR OG1 : rot -12:sc= 1.11 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0.119 X(o=0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 6.333 -4.710 -11.348 1.00 71.24 N ATOM 94 CA PRO A 7 5.612 -3.887 -12.324 1.00 5.41 C ATOM 95 C PRO A 7 4.369 -4.583 -12.865 1.00 34.33 C ATOM 96 O PRO A 7 4.164 -5.776 -12.635 1.00 3.44 O ATOM 97 CB PRO A 7 6.639 -3.681 -13.441 1.00 14.10 C ATOM 98 CG PRO A 7 7.555 -4.851 -13.334 1.00 54.11 C ATOM 99 CD PRO A 7 7.623 -5.191 -11.871 1.00 31.00 C ATOM 0 HA PRO A 7 5.248 -2.959 -11.884 1.00 5.41 H new ATOM 0 HB2 PRO A 7 6.158 -3.643 -14.419 1.00 14.10 H new ATOM 0 HB3 PRO A 7 7.179 -2.743 -13.314 1.00 14.10 H new ATOM 0 HG2 PRO A 7 7.180 -5.694 -13.914 1.00 54.11 H new ATOM 0 HG3 PRO A 7 8.543 -4.610 -13.725 1.00 54.11 H new ATOM 0 HD2 PRO A 7 7.746 -6.262 -11.713 1.00 31.00 H new ATOM 0 HD3 PRO A 7 8.464 -4.698 -11.383 1.00 31.00 H new ATOM 107 N ILE A 8 3.541 -3.833 -13.584 1.00 44.33 N ATOM 108 CA ILE A 8 2.319 -4.380 -14.159 1.00 14.32 C ATOM 109 C ILE A 8 2.387 -4.397 -15.682 1.00 60.41 C ATOM 110 O ILE A 8 2.596 -3.363 -16.316 1.00 45.30 O ATOM 111 CB ILE A 8 1.081 -3.574 -13.721 1.00 44.31 C ATOM 112 CG1 ILE A 8 1.409 -2.080 -13.675 1.00 0.14 C ATOM 113 CG2 ILE A 8 0.588 -4.056 -12.365 1.00 52.21 C ATOM 114 CD1 ILE A 8 0.203 -1.190 -13.877 1.00 74.11 C ATOM 0 H ILE A 8 3.694 -2.844 -13.782 1.00 44.33 H new ATOM 0 HA ILE A 8 2.227 -5.402 -13.790 1.00 14.32 H new ATOM 0 HB ILE A 8 0.287 -3.730 -14.451 1.00 44.31 H new ATOM 0 HG12 ILE A 8 1.866 -1.846 -12.713 1.00 0.14 H new ATOM 0 HG13 ILE A 8 2.149 -1.855 -14.443 1.00 0.14 H new ATOM 0 HG21 ILE A 8 -0.287 -3.477 -12.069 1.00 52.21 H new ATOM 0 HG22 ILE A 8 0.321 -5.111 -12.429 1.00 52.21 H new ATOM 0 HG23 ILE A 8 1.377 -3.926 -11.624 1.00 52.21 H new ATOM 0 HD11 ILE A 8 0.510 -0.145 -13.832 1.00 74.11 H new ATOM 0 HD12 ILE A 8 -0.242 -1.396 -14.850 1.00 74.11 H new ATOM 0 HD13 ILE A 8 -0.530 -1.387 -13.094 1.00 74.11 H new ATOM 126 N ILE A 9 2.207 -5.579 -16.263 1.00 43.31 N ATOM 127 CA ILE A 9 2.246 -5.730 -17.712 1.00 73.43 C ATOM 128 C ILE A 9 1.153 -6.679 -18.195 1.00 3.31 C ATOM 129 O ILE A 9 0.888 -7.706 -17.570 1.00 13.31 O ATOM 130 CB ILE A 9 3.613 -6.256 -18.187 1.00 61.33 C ATOM 131 CG1 ILE A 9 3.455 -7.627 -18.850 1.00 11.44 C ATOM 132 CG2 ILE A 9 4.585 -6.335 -17.019 1.00 71.54 C ATOM 133 CD1 ILE A 9 2.937 -7.555 -20.269 1.00 63.41 C ATOM 0 H ILE A 9 2.033 -6.445 -15.753 1.00 43.31 H new ATOM 0 HA ILE A 9 2.079 -4.740 -18.137 1.00 73.43 H new ATOM 0 HB ILE A 9 4.017 -5.562 -18.924 1.00 61.33 H new ATOM 0 HG12 ILE A 9 4.419 -8.135 -18.849 1.00 11.44 H new ATOM 0 HG13 ILE A 9 2.774 -8.234 -18.253 1.00 11.44 H new ATOM 0 HG21 ILE A 9 5.547 -6.709 -17.371 1.00 71.54 H new ATOM 0 HG22 ILE A 9 4.717 -5.343 -16.588 1.00 71.54 H new ATOM 0 HG23 ILE A 9 4.189 -7.010 -16.261 1.00 71.54 H new ATOM 0 HD11 ILE A 9 2.850 -8.562 -20.676 1.00 63.41 H new ATOM 0 HD12 ILE A 9 1.958 -7.075 -20.275 1.00 63.41 H new ATOM 0 HD13 ILE A 9 3.629 -6.975 -20.880 1.00 63.41 H new ATOM 145 N TYR A 10 0.525 -6.328 -19.311 1.00 75.43 N ATOM 146 CA TYR A 10 -0.540 -7.148 -19.878 1.00 41.12 C ATOM 147 C TYR A 10 -0.119 -7.734 -21.222 1.00 63.42 C ATOM 148 O TYR A 10 0.684 -7.145 -21.947 1.00 14.44 O ATOM 149 CB TYR A 10 -1.815 -6.320 -20.048 1.00 4.43 C ATOM 150 CG TYR A 10 -1.911 -5.624 -21.387 1.00 12.13 C ATOM 151 CD1 TYR A 10 -2.634 -6.185 -22.432 1.00 54.12 C ATOM 152 CD2 TYR A 10 -1.279 -4.407 -21.607 1.00 3.32 C ATOM 153 CE1 TYR A 10 -2.725 -5.553 -23.658 1.00 20.44 C ATOM 154 CE2 TYR A 10 -1.365 -3.767 -22.828 1.00 71.43 C ATOM 155 CZ TYR A 10 -2.089 -4.345 -23.851 1.00 11.24 C ATOM 156 OH TYR A 10 -2.176 -3.712 -25.069 1.00 53.23 O ATOM 0 H TYR A 10 0.734 -5.482 -19.841 1.00 75.43 H new ATOM 0 HA TYR A 10 -0.737 -7.969 -19.189 1.00 41.12 H new ATOM 0 HB2 TYR A 10 -2.680 -6.971 -19.924 1.00 4.43 H new ATOM 0 HB3 TYR A 10 -1.861 -5.573 -19.256 1.00 4.43 H new ATOM 0 HD1 TYR A 10 -3.134 -7.131 -22.284 1.00 54.12 H new ATOM 0 HD2 TYR A 10 -0.710 -3.953 -20.809 1.00 3.32 H new ATOM 0 HE1 TYR A 10 -3.291 -6.003 -24.460 1.00 20.44 H new ATOM 0 HE2 TYR A 10 -0.869 -2.820 -22.981 1.00 71.43 H new ATOM 0 HH TYR A 10 -1.673 -2.872 -25.038 1.00 53.23 H new ATOM 166 N CYS A 11 -0.667 -8.900 -21.549 1.00 65.03 N ATOM 167 CA CYS A 11 -0.350 -9.569 -22.805 1.00 42.34 C ATOM 168 C CYS A 11 -1.548 -10.364 -23.315 1.00 71.05 C ATOM 169 O CYS A 11 -2.073 -11.231 -22.618 1.00 40.20 O ATOM 170 CB CYS A 11 0.853 -10.497 -22.624 1.00 34.30 C ATOM 171 SG CYS A 11 1.621 -11.033 -24.187 1.00 12.15 S ATOM 0 H CYS A 11 -1.333 -9.401 -20.961 1.00 65.03 H new ATOM 0 HA CYS A 11 -0.103 -8.805 -23.542 1.00 42.34 H new ATOM 0 HB2 CYS A 11 1.603 -9.988 -22.019 1.00 34.30 H new ATOM 0 HB3 CYS A 11 0.538 -11.378 -22.066 1.00 34.30 H new ATOM 176 N ASN A 12 -1.975 -10.062 -24.537 1.00 41.14 N ATOM 177 CA ASN A 12 -3.111 -10.748 -25.141 1.00 53.04 C ATOM 178 C ASN A 12 -2.677 -11.543 -26.369 1.00 51.43 C ATOM 179 O ASN A 12 -2.755 -11.054 -27.497 1.00 32.42 O ATOM 180 CB ASN A 12 -4.195 -9.740 -25.530 1.00 2.24 C ATOM 181 CG ASN A 12 -5.411 -9.823 -24.628 1.00 55.11 C ATOM 182 OD1 ASN A 12 -6.068 -10.861 -24.547 1.00 22.24 O ATOM 183 ND2 ASN A 12 -5.718 -8.726 -23.946 1.00 0.43 N ATOM 0 H ASN A 12 -1.551 -9.347 -25.128 1.00 41.14 H new ATOM 0 HA ASN A 12 -3.517 -11.442 -24.405 1.00 53.04 H new ATOM 0 HB2 ASN A 12 -3.782 -8.732 -25.487 1.00 2.24 H new ATOM 0 HB3 ASN A 12 -4.498 -9.917 -26.562 1.00 2.24 H new ATOM 0 HD21 ASN A 12 -6.527 -8.722 -23.324 1.00 0.43 H new ATOM 0 HD22 ASN A 12 -5.145 -7.888 -24.044 1.00 0.43 H new ATOM 190 N ARG A 13 -2.220 -12.770 -26.142 1.00 0.31 N ATOM 191 CA ARG A 13 -1.773 -13.632 -27.229 1.00 43.01 C ATOM 192 C ARG A 13 -2.911 -13.909 -28.207 1.00 11.03 C ATOM 193 O ARG A 13 -2.684 -14.376 -29.323 1.00 30.31 O ATOM 194 CB ARG A 13 -1.232 -14.950 -26.673 1.00 64.41 C ATOM 195 CG ARG A 13 -2.236 -15.711 -25.823 1.00 11.10 C ATOM 196 CD ARG A 13 -1.569 -16.833 -25.042 1.00 51.42 C ATOM 197 NE ARG A 13 -2.054 -18.148 -25.452 1.00 11.15 N ATOM 198 CZ ARG A 13 -1.583 -19.290 -24.963 1.00 2.31 C ATOM 199 NH1 ARG A 13 -0.620 -19.277 -24.052 1.00 23.33 N ATOM 200 NH2 ARG A 13 -2.075 -20.447 -25.385 1.00 75.13 N ATOM 0 H ARG A 13 -2.150 -13.189 -25.215 1.00 0.31 H new ATOM 0 HA ARG A 13 -0.975 -13.116 -27.764 1.00 43.01 H new ATOM 0 HB2 ARG A 13 -0.918 -15.583 -27.503 1.00 64.41 H new ATOM 0 HB3 ARG A 13 -0.344 -14.745 -26.075 1.00 64.41 H new ATOM 0 HG2 ARG A 13 -2.723 -15.024 -25.131 1.00 11.10 H new ATOM 0 HG3 ARG A 13 -3.016 -16.125 -26.462 1.00 11.10 H new ATOM 0 HD2 ARG A 13 -0.490 -16.783 -25.186 1.00 51.42 H new ATOM 0 HD3 ARG A 13 -1.755 -16.694 -23.977 1.00 51.42 H new ATOM 0 HE ARG A 13 -2.795 -18.192 -26.152 1.00 11.15 H new ATOM 0 HH11 ARG A 13 -0.239 -18.389 -23.725 1.00 23.33 H new ATOM 0 HH12 ARG A 13 -0.260 -20.155 -23.678 1.00 23.33 H new ATOM 0 HH21 ARG A 13 -2.816 -20.461 -26.086 1.00 75.13 H new ATOM 0 HH22 ARG A 13 -1.712 -21.323 -25.009 1.00 75.13 H new ATOM 214 N ARG A 14 -4.135 -13.618 -27.779 1.00 73.02 N ATOM 215 CA ARG A 14 -5.309 -13.837 -28.616 1.00 20.32 C ATOM 216 C ARG A 14 -5.361 -12.824 -29.755 1.00 53.14 C ATOM 217 O ARG A 14 -5.845 -13.125 -30.847 1.00 50.23 O ATOM 218 CB ARG A 14 -6.585 -13.743 -27.777 1.00 24.43 C ATOM 219 CG ARG A 14 -6.604 -14.693 -26.590 1.00 72.10 C ATOM 220 CD ARG A 14 -6.766 -16.138 -27.035 1.00 53.05 C ATOM 221 NE ARG A 14 -7.282 -16.986 -25.964 1.00 62.44 N ATOM 222 CZ ARG A 14 -8.566 -17.048 -25.629 1.00 64.01 C ATOM 223 NH1 ARG A 14 -9.460 -16.315 -26.278 1.00 63.13 N ATOM 224 NH2 ARG A 14 -8.958 -17.844 -24.643 1.00 25.52 N ATOM 0 H ARG A 14 -4.340 -13.230 -26.858 1.00 73.02 H new ATOM 0 HA ARG A 14 -5.237 -14.837 -29.045 1.00 20.32 H new ATOM 0 HB2 ARG A 14 -6.698 -12.721 -27.416 1.00 24.43 H new ATOM 0 HB3 ARG A 14 -7.445 -13.953 -28.413 1.00 24.43 H new ATOM 0 HG2 ARG A 14 -5.679 -14.587 -26.023 1.00 72.10 H new ATOM 0 HG3 ARG A 14 -7.421 -14.424 -25.920 1.00 72.10 H new ATOM 0 HD2 ARG A 14 -7.442 -16.181 -27.889 1.00 53.05 H new ATOM 0 HD3 ARG A 14 -5.804 -16.524 -27.371 1.00 53.05 H new ATOM 0 HE ARG A 14 -6.620 -17.562 -25.444 1.00 62.44 H new ATOM 0 HH11 ARG A 14 -9.163 -15.702 -27.037 1.00 63.13 H new ATOM 0 HH12 ARG A 14 -10.445 -16.365 -26.019 1.00 63.13 H new ATOM 0 HH21 ARG A 14 -8.273 -18.409 -24.141 1.00 25.52 H new ATOM 0 HH22 ARG A 14 -9.944 -17.891 -24.387 1.00 25.52 H new ATOM 238 N THR A 15 -4.860 -11.620 -29.494 1.00 35.50 N ATOM 239 CA THR A 15 -4.852 -10.562 -30.496 1.00 25.21 C ATOM 240 C THR A 15 -3.440 -10.035 -30.726 1.00 62.03 C ATOM 241 O THR A 15 -3.243 -9.049 -31.434 1.00 41.54 O ATOM 242 CB THR A 15 -5.764 -9.391 -30.084 1.00 63.24 C ATOM 243 OG1 THR A 15 -5.655 -8.327 -31.037 1.00 31.42 O ATOM 244 CG2 THR A 15 -5.395 -8.879 -28.700 1.00 55.12 C ATOM 0 H THR A 15 -4.455 -11.354 -28.597 1.00 35.50 H new ATOM 0 HA THR A 15 -5.230 -10.999 -31.421 1.00 25.21 H new ATOM 0 HB THR A 15 -6.792 -9.751 -30.058 1.00 63.24 H new ATOM 0 HG1 THR A 15 -4.892 -8.494 -31.628 1.00 31.42 H new ATOM 0 HG21 THR A 15 -6.052 -8.052 -28.431 1.00 55.12 H new ATOM 0 HG22 THR A 15 -5.507 -9.683 -27.973 1.00 55.12 H new ATOM 0 HG23 THR A 15 -4.361 -8.534 -28.703 1.00 55.12 H new ATOM 252 N GLY A 16 -2.459 -10.700 -30.123 1.00 62.15 N ATOM 253 CA GLY A 16 -1.077 -10.284 -30.276 1.00 51.42 C ATOM 254 C GLY A 16 -0.855 -8.846 -29.851 1.00 43.42 C ATOM 255 O GLY A 16 -0.556 -7.984 -30.679 1.00 22.52 O ATOM 0 H GLY A 16 -2.597 -11.519 -29.531 1.00 62.15 H new ATOM 0 HA2 GLY A 16 -0.436 -10.938 -29.684 1.00 51.42 H new ATOM 0 HA3 GLY A 16 -0.778 -10.402 -31.318 1.00 51.42 H new ATOM 259 N LYS A 17 -1.002 -8.583 -28.557 1.00 72.30 N ATOM 260 CA LYS A 17 -0.816 -7.240 -28.022 1.00 52.31 C ATOM 261 C LYS A 17 -0.425 -7.290 -26.549 1.00 24.12 C ATOM 262 O LYS A 17 -1.204 -7.730 -25.703 1.00 73.03 O ATOM 263 CB LYS A 17 -2.096 -6.419 -28.193 1.00 14.22 C ATOM 264 CG LYS A 17 -2.355 -5.986 -29.625 1.00 43.54 C ATOM 265 CD LYS A 17 -3.579 -5.091 -29.725 1.00 61.14 C ATOM 266 CE LYS A 17 -4.157 -5.093 -31.132 1.00 74.21 C ATOM 267 NZ LYS A 17 -3.448 -4.136 -32.025 1.00 42.02 N ATOM 0 H LYS A 17 -1.250 -9.284 -27.858 1.00 72.30 H new ATOM 0 HA LYS A 17 -0.009 -6.763 -28.578 1.00 52.31 H new ATOM 0 HB2 LYS A 17 -2.944 -7.007 -27.841 1.00 14.22 H new ATOM 0 HB3 LYS A 17 -2.037 -5.534 -27.560 1.00 14.22 H new ATOM 0 HG2 LYS A 17 -1.483 -5.456 -30.009 1.00 43.54 H new ATOM 0 HG3 LYS A 17 -2.495 -6.866 -30.252 1.00 43.54 H new ATOM 0 HD2 LYS A 17 -4.337 -5.429 -29.019 1.00 61.14 H new ATOM 0 HD3 LYS A 17 -3.311 -4.073 -29.442 1.00 61.14 H new ATOM 0 HE2 LYS A 17 -4.090 -6.097 -31.550 1.00 74.21 H new ATOM 0 HE3 LYS A 17 -5.215 -4.835 -31.090 1.00 74.21 H new ATOM 0 HZ1 LYS A 17 -3.872 -4.168 -32.974 1.00 42.02 H new ATOM 0 HZ2 LYS A 17 -3.533 -3.174 -31.640 1.00 42.02 H new ATOM 0 HZ3 LYS A 17 -2.443 -4.397 -32.086 1.00 42.02 H new ATOM 281 N CYS A 18 0.787 -6.836 -26.247 1.00 42.35 N ATOM 282 CA CYS A 18 1.282 -6.828 -24.876 1.00 44.33 C ATOM 283 C CYS A 18 2.005 -5.520 -24.567 1.00 3.13 C ATOM 284 O CYS A 18 2.401 -4.789 -25.474 1.00 50.20 O ATOM 285 CB CYS A 18 2.224 -8.011 -24.645 1.00 42.01 C ATOM 286 SG CYS A 18 1.715 -9.543 -25.489 1.00 54.21 S ATOM 0 H CYS A 18 1.445 -6.469 -26.934 1.00 42.35 H new ATOM 0 HA CYS A 18 0.427 -6.917 -24.206 1.00 44.33 H new ATOM 0 HB2 CYS A 18 3.223 -7.737 -24.983 1.00 42.01 H new ATOM 0 HB3 CYS A 18 2.292 -8.204 -23.574 1.00 42.01 H new ATOM 291 N GLN A 19 2.174 -5.234 -23.280 1.00 14.43 N ATOM 292 CA GLN A 19 2.848 -4.014 -22.851 1.00 23.32 C ATOM 293 C GLN A 19 2.886 -3.920 -21.329 1.00 42.41 C ATOM 294 O GLN A 19 2.072 -4.533 -20.639 1.00 12.21 O ATOM 295 CB GLN A 19 2.146 -2.786 -23.433 1.00 24.13 C ATOM 296 CG GLN A 19 2.140 -1.589 -22.496 1.00 54.44 C ATOM 297 CD GLN A 19 1.511 -0.360 -23.124 1.00 71.33 C ATOM 298 OE1 GLN A 19 2.208 0.507 -23.652 1.00 13.12 O ATOM 299 NE2 GLN A 19 0.186 -0.280 -23.071 1.00 65.11 N ATOM 0 H GLN A 19 1.854 -5.830 -22.517 1.00 14.43 H new ATOM 0 HA GLN A 19 3.873 -4.046 -23.221 1.00 23.32 H new ATOM 0 HB2 GLN A 19 2.636 -2.505 -24.365 1.00 24.13 H new ATOM 0 HB3 GLN A 19 1.117 -3.049 -23.680 1.00 24.13 H new ATOM 0 HG2 GLN A 19 1.596 -1.847 -21.587 1.00 54.44 H new ATOM 0 HG3 GLN A 19 3.164 -1.358 -22.201 1.00 54.44 H new ATOM 0 HE21 GLN A 19 -0.352 -1.022 -22.623 1.00 65.11 H new ATOM 0 HE22 GLN A 19 -0.293 0.523 -23.478 1.00 65.11 H new ATOM 308 N ARG A 20 3.837 -3.148 -20.813 1.00 10.13 N ATOM 309 CA ARG A 20 3.982 -2.974 -19.372 1.00 72.44 C ATOM 310 C ARG A 20 3.717 -1.527 -18.970 1.00 12.42 C ATOM 311 O ARG A 20 4.282 -0.597 -19.547 1.00 22.44 O ATOM 312 CB ARG A 20 5.384 -3.391 -18.926 1.00 4.45 C ATOM 313 CG ARG A 20 6.189 -2.257 -18.311 1.00 21.25 C ATOM 314 CD ARG A 20 7.510 -2.755 -17.745 1.00 41.12 C ATOM 315 NE ARG A 20 8.654 -2.249 -18.500 1.00 74.30 N ATOM 316 CZ ARG A 20 9.914 -2.571 -18.228 1.00 54.34 C ATOM 317 NH1 ARG A 20 10.190 -3.393 -17.226 1.00 2.34 N ATOM 318 NH2 ARG A 20 10.900 -2.070 -18.961 1.00 40.21 N ATOM 0 H ARG A 20 4.518 -2.633 -21.371 1.00 10.13 H new ATOM 0 HA ARG A 20 3.247 -3.610 -18.878 1.00 72.44 H new ATOM 0 HB2 ARG A 20 5.300 -4.201 -18.201 1.00 4.45 H new ATOM 0 HB3 ARG A 20 5.927 -3.787 -19.784 1.00 4.45 H new ATOM 0 HG2 ARG A 20 6.380 -1.494 -19.066 1.00 21.25 H new ATOM 0 HG3 ARG A 20 5.608 -1.784 -17.519 1.00 21.25 H new ATOM 0 HD2 ARG A 20 7.598 -2.446 -16.703 1.00 41.12 H new ATOM 0 HD3 ARG A 20 7.521 -3.845 -17.756 1.00 41.12 H new ATOM 0 HE ARG A 20 8.476 -1.614 -19.278 1.00 74.30 H new ATOM 0 HH11 ARG A 20 9.434 -3.780 -16.661 1.00 2.34 H new ATOM 0 HH12 ARG A 20 11.158 -3.638 -17.020 1.00 2.34 H new ATOM 0 HH21 ARG A 20 10.691 -1.438 -19.733 1.00 40.21 H new ATOM 0 HH22 ARG A 20 11.867 -2.317 -18.752 1.00 40.21 H new ATOM 332 N PHE A 21 2.853 -1.343 -17.977 1.00 10.32 N ATOM 333 CA PHE A 21 2.512 -0.008 -17.498 1.00 35.31 C ATOM 334 C PHE A 21 3.404 0.394 -16.327 1.00 52.33 C ATOM 335 O PHE A 21 3.961 -0.459 -15.637 1.00 51.44 O ATOM 336 CB PHE A 21 1.042 0.044 -17.075 1.00 51.42 C ATOM 337 CG PHE A 21 0.085 -0.258 -18.193 1.00 45.31 C ATOM 338 CD1 PHE A 21 -1.108 0.437 -18.308 1.00 70.52 C ATOM 339 CD2 PHE A 21 0.380 -1.236 -19.129 1.00 33.53 C ATOM 340 CE1 PHE A 21 -1.990 0.161 -19.336 1.00 13.30 C ATOM 341 CE2 PHE A 21 -0.498 -1.516 -20.159 1.00 14.22 C ATOM 342 CZ PHE A 21 -1.685 -0.817 -20.262 1.00 34.01 C ATOM 0 H PHE A 21 2.376 -2.101 -17.488 1.00 10.32 H new ATOM 0 HA PHE A 21 2.674 0.696 -18.314 1.00 35.31 H new ATOM 0 HB2 PHE A 21 0.880 -0.668 -16.266 1.00 51.42 H new ATOM 0 HB3 PHE A 21 0.822 1.034 -16.677 1.00 51.42 H new ATOM 0 HD1 PHE A 21 -1.352 1.203 -17.587 1.00 70.52 H new ATOM 0 HD2 PHE A 21 1.306 -1.786 -19.053 1.00 33.53 H new ATOM 0 HE1 PHE A 21 -2.917 0.710 -19.415 1.00 13.30 H new ATOM 0 HE2 PHE A 21 -0.256 -2.280 -20.883 1.00 14.22 H new ATOM 0 HZ PHE A 21 -2.373 -1.035 -21.065 1.00 34.01 H new