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=-0.18) USER MOD Single : A 15 THR OG1 : rot -10:sc= 1.14 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.708 K(o=-0.71,f=1.4) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.646 -4.545 -11.231 1.00 61.42 N ATOM 94 CA PRO A 7 4.812 -3.674 -12.064 1.00 44.22 C ATOM 95 C PRO A 7 3.605 -4.405 -12.641 1.00 11.01 C ATOM 96 O PRO A 7 3.416 -5.597 -12.398 1.00 72.35 O ATOM 97 CB PRO A 7 5.761 -3.241 -13.185 1.00 70.10 C ATOM 98 CG PRO A 7 6.775 -4.330 -13.265 1.00 13.13 C ATOM 99 CD PRO A 7 6.944 -4.842 -11.861 1.00 52.20 C ATOM 0 HA PRO A 7 4.395 -2.843 -11.495 1.00 44.22 H new ATOM 0 HB2 PRO A 7 5.230 -3.124 -14.130 1.00 70.10 H new ATOM 0 HB3 PRO A 7 6.227 -2.282 -12.960 1.00 70.10 H new ATOM 0 HG2 PRO A 7 6.442 -5.125 -13.933 1.00 13.13 H new ATOM 0 HG3 PRO A 7 7.719 -3.956 -13.660 1.00 13.13 H new ATOM 0 HD2 PRO A 7 7.163 -5.910 -11.846 1.00 52.20 H new ATOM 0 HD3 PRO A 7 7.764 -4.341 -11.347 1.00 52.20 H new ATOM 107 N ILE A 8 2.792 -3.684 -13.405 1.00 14.53 N ATOM 108 CA ILE A 8 1.603 -4.265 -14.017 1.00 24.11 C ATOM 109 C ILE A 8 1.732 -4.306 -15.536 1.00 15.22 C ATOM 110 O ILE A 8 1.944 -3.277 -16.179 1.00 32.24 O ATOM 111 CB ILE A 8 0.334 -3.478 -13.641 1.00 31.41 C ATOM 112 CG1 ILE A 8 0.631 -1.978 -13.600 1.00 52.11 C ATOM 113 CG2 ILE A 8 -0.206 -3.954 -12.300 1.00 51.43 C ATOM 114 CD1 ILE A 8 -0.579 -1.115 -13.882 1.00 41.31 C ATOM 0 H ILE A 8 2.935 -2.696 -13.615 1.00 14.53 H new ATOM 0 HA ILE A 8 1.515 -5.282 -13.634 1.00 24.11 H new ATOM 0 HB ILE A 8 -0.426 -3.658 -14.401 1.00 31.41 H new ATOM 0 HG12 ILE A 8 1.030 -1.721 -12.618 1.00 52.11 H new ATOM 0 HG13 ILE A 8 1.408 -1.750 -14.329 1.00 52.11 H new ATOM 0 HG21 ILE A 8 -1.103 -3.389 -12.048 1.00 51.43 H new ATOM 0 HG22 ILE A 8 -0.451 -5.014 -12.362 1.00 51.43 H new ATOM 0 HG23 ILE A 8 0.549 -3.801 -11.529 1.00 51.43 H new ATOM 0 HD11 ILE A 8 -0.295 -0.064 -13.836 1.00 41.31 H new ATOM 0 HD12 ILE A 8 -0.965 -1.344 -14.875 1.00 41.31 H new ATOM 0 HD13 ILE A 8 -1.350 -1.315 -13.138 1.00 41.31 H new ATOM 126 N ILE A 9 1.599 -5.500 -16.103 1.00 44.04 N ATOM 127 CA ILE A 9 1.697 -5.674 -17.547 1.00 64.02 C ATOM 128 C ILE A 9 0.647 -6.655 -18.055 1.00 75.32 C ATOM 129 O ILE A 9 0.374 -7.673 -17.419 1.00 33.41 O ATOM 130 CB ILE A 9 3.094 -6.175 -17.960 1.00 71.33 C ATOM 131 CG1 ILE A 9 2.995 -7.568 -18.586 1.00 22.34 C ATOM 132 CG2 ILE A 9 4.027 -6.193 -16.759 1.00 1.10 C ATOM 133 CD1 ILE A 9 2.530 -7.553 -20.025 1.00 33.13 C ATOM 0 H ILE A 9 1.423 -6.361 -15.585 1.00 44.04 H new ATOM 0 HA ILE A 9 1.523 -4.696 -17.995 1.00 64.02 H new ATOM 0 HB ILE A 9 3.504 -5.491 -18.703 1.00 71.33 H new ATOM 0 HG12 ILE A 9 3.971 -8.051 -18.533 1.00 22.34 H new ATOM 0 HG13 ILE A 9 2.307 -8.174 -17.997 1.00 22.34 H new ATOM 0 HG21 ILE A 9 5.010 -6.549 -17.067 1.00 1.10 H new ATOM 0 HG22 ILE A 9 4.117 -5.185 -16.353 1.00 1.10 H new ATOM 0 HG23 ILE A 9 3.624 -6.857 -15.995 1.00 1.10 H new ATOM 0 HD11 ILE A 9 2.484 -8.574 -20.403 1.00 33.13 H new ATOM 0 HD12 ILE A 9 1.541 -7.099 -20.083 1.00 33.13 H new ATOM 0 HD13 ILE A 9 3.230 -6.975 -20.628 1.00 33.13 H new ATOM 145 N TYR A 10 0.061 -6.343 -19.206 1.00 20.01 N ATOM 146 CA TYR A 10 -0.961 -7.197 -19.800 1.00 2.10 C ATOM 147 C TYR A 10 -0.470 -7.801 -21.112 1.00 54.13 C ATOM 148 O TYR A 10 0.348 -7.208 -21.815 1.00 44.32 O ATOM 149 CB TYR A 10 -2.244 -6.400 -20.040 1.00 72.34 C ATOM 150 CG TYR A 10 -2.294 -5.726 -21.393 1.00 73.50 C ATOM 151 CD1 TYR A 10 -2.951 -6.322 -22.463 1.00 42.44 C ATOM 152 CD2 TYR A 10 -1.685 -4.496 -21.601 1.00 45.42 C ATOM 153 CE1 TYR A 10 -2.999 -5.710 -23.701 1.00 64.23 C ATOM 154 CE2 TYR A 10 -1.729 -3.876 -22.835 1.00 64.21 C ATOM 155 CZ TYR A 10 -2.387 -4.487 -23.882 1.00 65.50 C ATOM 156 OH TYR A 10 -2.431 -3.874 -25.113 1.00 74.42 O ATOM 0 H TYR A 10 0.276 -5.505 -19.746 1.00 20.01 H new ATOM 0 HA TYR A 10 -1.171 -8.009 -19.104 1.00 2.10 H new ATOM 0 HB2 TYR A 10 -3.100 -7.068 -19.944 1.00 72.34 H new ATOM 0 HB3 TYR A 10 -2.342 -5.643 -19.262 1.00 72.34 H new ATOM 0 HD1 TYR A 10 -3.432 -7.279 -22.325 1.00 42.44 H new ATOM 0 HD2 TYR A 10 -1.168 -4.015 -20.784 1.00 45.42 H new ATOM 0 HE1 TYR A 10 -3.513 -6.187 -24.523 1.00 64.23 H new ATOM 0 HE2 TYR A 10 -1.251 -2.918 -22.979 1.00 64.21 H new ATOM 0 HH TYR A 10 -1.953 -3.020 -25.070 1.00 74.42 H new ATOM 166 N CYS A 11 -0.978 -8.985 -21.437 1.00 20.31 N ATOM 167 CA CYS A 11 -0.594 -9.672 -22.664 1.00 61.11 C ATOM 168 C CYS A 11 -1.751 -10.506 -23.206 1.00 32.43 C ATOM 169 O CYS A 11 -2.287 -11.368 -22.510 1.00 52.02 O ATOM 170 CB CYS A 11 0.621 -10.567 -22.413 1.00 61.54 C ATOM 171 SG CYS A 11 1.473 -11.107 -23.931 1.00 32.24 S ATOM 0 H CYS A 11 -1.657 -9.489 -20.867 1.00 20.31 H new ATOM 0 HA CYS A 11 -0.334 -8.918 -23.407 1.00 61.11 H new ATOM 0 HB2 CYS A 11 1.330 -10.031 -21.782 1.00 61.54 H new ATOM 0 HB3 CYS A 11 0.301 -11.448 -21.856 1.00 61.54 H new ATOM 176 N ASN A 12 -2.130 -10.243 -24.452 1.00 75.40 N ATOM 177 CA ASN A 12 -3.224 -10.969 -25.087 1.00 72.44 C ATOM 178 C ASN A 12 -2.720 -11.778 -26.279 1.00 34.42 C ATOM 179 O ASN A 12 -2.764 -11.316 -27.419 1.00 4.11 O ATOM 180 CB ASN A 12 -4.314 -9.996 -25.542 1.00 20.24 C ATOM 181 CG ASN A 12 -5.565 -10.091 -24.690 1.00 11.21 C ATOM 182 OD1 ASN A 12 -6.201 -11.142 -24.616 1.00 72.21 O ATOM 183 ND2 ASN A 12 -5.924 -8.989 -24.042 1.00 1.34 N ATOM 0 H ASN A 12 -1.696 -9.533 -25.042 1.00 75.40 H new ATOM 0 HA ASN A 12 -3.644 -11.657 -24.354 1.00 72.44 H new ATOM 0 HB2 ASN A 12 -3.928 -8.978 -25.503 1.00 20.24 H new ATOM 0 HB3 ASN A 12 -4.569 -10.201 -26.582 1.00 20.24 H new ATOM 0 HD21 ASN A 12 -6.757 -8.992 -23.454 1.00 1.34 H new ATOM 0 HD22 ASN A 12 -5.367 -8.140 -24.133 1.00 1.34 H new ATOM 190 N ARG A 13 -2.244 -12.989 -26.006 1.00 44.42 N ATOM 191 CA ARG A 13 -1.731 -13.862 -27.055 1.00 51.00 C ATOM 192 C ARG A 13 -2.821 -14.189 -28.071 1.00 53.45 C ATOM 193 O ARG A 13 -2.537 -14.674 -29.167 1.00 34.25 O ATOM 194 CB ARG A 13 -1.181 -15.154 -26.449 1.00 22.14 C ATOM 195 CG ARG A 13 0.311 -15.105 -26.161 1.00 12.44 C ATOM 196 CD ARG A 13 0.828 -16.447 -25.668 1.00 71.21 C ATOM 197 NE ARG A 13 2.162 -16.339 -25.083 1.00 15.12 N ATOM 198 CZ ARG A 13 2.971 -17.376 -24.901 1.00 32.41 C ATOM 199 NH1 ARG A 13 2.584 -18.594 -25.257 1.00 41.54 N ATOM 200 NH2 ARG A 13 4.170 -17.198 -24.362 1.00 0.51 N ATOM 0 H ARG A 13 -2.203 -13.387 -25.068 1.00 44.42 H new ATOM 0 HA ARG A 13 -0.925 -13.337 -27.568 1.00 51.00 H new ATOM 0 HB2 ARG A 13 -1.714 -15.367 -25.523 1.00 22.14 H new ATOM 0 HB3 ARG A 13 -1.384 -15.980 -27.130 1.00 22.14 H new ATOM 0 HG2 ARG A 13 0.848 -14.817 -27.065 1.00 12.44 H new ATOM 0 HG3 ARG A 13 0.513 -14.339 -25.412 1.00 12.44 H new ATOM 0 HD2 ARG A 13 0.139 -16.851 -24.926 1.00 71.21 H new ATOM 0 HD3 ARG A 13 0.852 -17.153 -26.498 1.00 71.21 H new ATOM 0 HE ARG A 13 2.490 -15.416 -24.799 1.00 15.12 H new ATOM 0 HH11 ARG A 13 1.663 -18.736 -25.672 1.00 41.54 H new ATOM 0 HH12 ARG A 13 3.208 -19.389 -25.116 1.00 41.54 H new ATOM 0 HH21 ARG A 13 4.472 -16.263 -24.087 1.00 0.51 H new ATOM 0 HH22 ARG A 13 4.790 -17.996 -24.223 1.00 0.51 H new ATOM 214 N ARG A 14 -4.069 -13.919 -27.701 1.00 22.24 N ATOM 215 CA ARG A 14 -5.201 -14.186 -28.579 1.00 14.10 C ATOM 216 C ARG A 14 -5.232 -13.199 -29.742 1.00 10.51 C ATOM 217 O ARG A 14 -5.662 -13.535 -30.846 1.00 11.12 O ATOM 218 CB ARG A 14 -6.512 -14.107 -27.794 1.00 53.03 C ATOM 219 CG ARG A 14 -6.727 -15.277 -26.848 1.00 11.20 C ATOM 220 CD ARG A 14 -7.067 -14.802 -25.444 1.00 22.33 C ATOM 221 NE ARG A 14 -8.494 -14.538 -25.286 1.00 14.03 N ATOM 222 CZ ARG A 14 -9.045 -14.133 -24.147 1.00 11.13 C ATOM 223 NH1 ARG A 14 -8.292 -13.946 -23.072 1.00 23.32 N ATOM 224 NH2 ARG A 14 -10.352 -13.913 -24.082 1.00 31.24 N ATOM 0 H ARG A 14 -4.321 -13.515 -26.799 1.00 22.24 H new ATOM 0 HA ARG A 14 -5.087 -15.192 -28.982 1.00 14.10 H new ATOM 0 HB2 ARG A 14 -6.527 -13.180 -27.221 1.00 53.03 H new ATOM 0 HB3 ARG A 14 -7.344 -14.061 -28.497 1.00 53.03 H new ATOM 0 HG2 ARG A 14 -7.532 -15.908 -27.225 1.00 11.20 H new ATOM 0 HG3 ARG A 14 -5.828 -15.892 -26.818 1.00 11.20 H new ATOM 0 HD2 ARG A 14 -6.756 -15.556 -24.721 1.00 22.33 H new ATOM 0 HD3 ARG A 14 -6.504 -13.896 -25.222 1.00 22.33 H new ATOM 0 HE ARG A 14 -9.101 -14.672 -26.094 1.00 14.03 H new ATOM 0 HH11 ARG A 14 -7.287 -14.113 -23.118 1.00 23.32 H new ATOM 0 HH12 ARG A 14 -8.718 -13.635 -22.199 1.00 23.32 H new ATOM 0 HH21 ARG A 14 -10.935 -14.055 -24.907 1.00 31.24 H new ATOM 0 HH22 ARG A 14 -10.774 -13.602 -23.207 1.00 31.24 H new ATOM 238 N THR A 15 -4.773 -11.977 -29.487 1.00 32.12 N ATOM 239 CA THR A 15 -4.749 -10.940 -30.511 1.00 34.23 C ATOM 240 C THR A 15 -3.343 -10.383 -30.696 1.00 2.52 C ATOM 241 O THR A 15 -3.142 -9.406 -31.416 1.00 43.31 O ATOM 242 CB THR A 15 -5.706 -9.784 -30.162 1.00 61.30 C ATOM 243 OG1 THR A 15 -5.584 -8.738 -31.132 1.00 72.12 O ATOM 244 CG2 THR A 15 -5.407 -9.234 -28.775 1.00 73.35 C ATOM 0 H THR A 15 -4.413 -11.682 -28.580 1.00 32.12 H new ATOM 0 HA THR A 15 -5.077 -11.405 -31.440 1.00 34.23 H new ATOM 0 HB THR A 15 -6.725 -10.170 -30.170 1.00 61.30 H new ATOM 0 HG1 THR A 15 -4.812 -8.915 -31.709 1.00 72.12 H new ATOM 0 HG21 THR A 15 -6.095 -8.419 -28.551 1.00 73.35 H new ATOM 0 HG22 THR A 15 -5.529 -10.026 -28.036 1.00 73.35 H new ATOM 0 HG23 THR A 15 -4.383 -8.863 -28.744 1.00 73.35 H new ATOM 252 N GLY A 16 -2.371 -11.011 -30.041 1.00 1.42 N ATOM 253 CA GLY A 16 -0.995 -10.563 -30.147 1.00 43.43 C ATOM 254 C GLY A 16 -0.825 -9.111 -29.745 1.00 22.00 C ATOM 255 O GLY A 16 -0.513 -8.260 -30.578 1.00 53.04 O ATOM 0 H GLY A 16 -2.512 -11.822 -29.439 1.00 1.42 H new ATOM 0 HA2 GLY A 16 -0.363 -11.188 -29.516 1.00 43.43 H new ATOM 0 HA3 GLY A 16 -0.651 -10.695 -31.173 1.00 43.43 H new ATOM 259 N LYS A 17 -1.031 -8.826 -28.464 1.00 13.32 N ATOM 260 CA LYS A 17 -0.900 -7.467 -27.951 1.00 61.12 C ATOM 261 C LYS A 17 -0.568 -7.477 -26.462 1.00 60.14 C ATOM 262 O LYS A 17 -1.370 -7.921 -25.640 1.00 40.21 O ATOM 263 CB LYS A 17 -2.191 -6.682 -28.191 1.00 75.23 C ATOM 264 CG LYS A 17 -2.401 -6.285 -29.642 1.00 42.23 C ATOM 265 CD LYS A 17 -3.642 -5.425 -29.811 1.00 41.54 C ATOM 266 CE LYS A 17 -3.621 -4.669 -31.132 1.00 31.54 C ATOM 267 NZ LYS A 17 -4.146 -5.498 -32.253 1.00 4.25 N ATOM 0 H LYS A 17 -1.290 -9.518 -27.761 1.00 13.32 H new ATOM 0 HA LYS A 17 -0.083 -6.982 -28.484 1.00 61.12 H new ATOM 0 HB2 LYS A 17 -3.038 -7.283 -27.861 1.00 75.23 H new ATOM 0 HB3 LYS A 17 -2.179 -5.783 -27.575 1.00 75.23 H new ATOM 0 HG2 LYS A 17 -1.528 -5.740 -30.001 1.00 42.23 H new ATOM 0 HG3 LYS A 17 -2.492 -7.181 -30.256 1.00 42.23 H new ATOM 0 HD2 LYS A 17 -4.531 -6.054 -29.765 1.00 41.54 H new ATOM 0 HD3 LYS A 17 -3.710 -4.716 -28.986 1.00 41.54 H new ATOM 0 HE2 LYS A 17 -4.218 -3.761 -31.041 1.00 31.54 H new ATOM 0 HE3 LYS A 17 -2.601 -4.358 -31.357 1.00 31.54 H new ATOM 0 HZ1 LYS A 17 -4.115 -4.948 -33.135 1.00 4.25 H new ATOM 0 HZ2 LYS A 17 -3.561 -6.352 -32.357 1.00 4.25 H new ATOM 0 HZ3 LYS A 17 -5.128 -5.773 -32.051 1.00 4.25 H new ATOM 281 N CYS A 18 0.618 -6.984 -26.122 1.00 20.01 N ATOM 282 CA CYS A 18 1.056 -6.935 -24.732 1.00 40.13 C ATOM 283 C CYS A 18 1.723 -5.599 -24.419 1.00 13.50 C ATOM 284 O CYS A 18 2.119 -4.865 -25.324 1.00 11.30 O ATOM 285 CB CYS A 18 2.026 -8.082 -24.440 1.00 53.15 C ATOM 286 SG CYS A 18 1.589 -9.651 -25.256 1.00 54.14 S ATOM 0 H CYS A 18 1.293 -6.613 -26.790 1.00 20.01 H new ATOM 0 HA CYS A 18 0.177 -7.041 -24.096 1.00 40.13 H new ATOM 0 HB2 CYS A 18 3.027 -7.787 -24.756 1.00 53.15 H new ATOM 0 HB3 CYS A 18 2.067 -8.244 -23.363 1.00 53.15 H new ATOM 291 N GLN A 19 1.842 -5.291 -23.132 1.00 4.35 N ATOM 292 CA GLN A 19 2.460 -4.043 -22.699 1.00 45.12 C ATOM 293 C GLN A 19 2.447 -3.927 -21.179 1.00 14.34 C ATOM 294 O GLN A 19 1.639 -4.566 -20.505 1.00 32.41 O ATOM 295 CB GLN A 19 1.735 -2.848 -23.321 1.00 3.15 C ATOM 296 CG GLN A 19 1.621 -1.653 -22.388 1.00 25.14 C ATOM 297 CD GLN A 19 0.878 -0.491 -23.016 1.00 5.30 C ATOM 298 OE1 GLN A 19 -0.038 0.072 -22.416 1.00 40.34 O ATOM 299 NE2 GLN A 19 1.271 -0.124 -24.231 1.00 34.34 N ATOM 0 H GLN A 19 1.519 -5.888 -22.371 1.00 4.35 H new ATOM 0 HA GLN A 19 3.497 -4.045 -23.035 1.00 45.12 H new ATOM 0 HB2 GLN A 19 2.263 -2.544 -24.225 1.00 3.15 H new ATOM 0 HB3 GLN A 19 0.735 -3.158 -23.625 1.00 3.15 H new ATOM 0 HG2 GLN A 19 1.108 -1.957 -21.476 1.00 25.14 H new ATOM 0 HG3 GLN A 19 2.620 -1.327 -22.098 1.00 25.14 H new ATOM 0 HE21 GLN A 19 2.035 -0.619 -24.691 1.00 34.34 H new ATOM 0 HE22 GLN A 19 0.809 0.653 -24.704 1.00 34.34 H new ATOM 308 N ARG A 20 3.346 -3.107 -20.644 1.00 52.25 N ATOM 309 CA ARG A 20 3.438 -2.908 -19.203 1.00 73.31 C ATOM 310 C ARG A 20 3.123 -1.462 -18.832 1.00 50.13 C ATOM 311 O ARG A 20 3.687 -0.527 -19.402 1.00 34.21 O ATOM 312 CB ARG A 20 4.835 -3.282 -18.703 1.00 54.44 C ATOM 313 CG ARG A 20 5.591 -2.118 -18.083 1.00 72.12 C ATOM 314 CD ARG A 20 6.906 -2.572 -17.471 1.00 25.04 C ATOM 315 NE ARG A 20 7.396 -1.631 -16.467 1.00 5.00 N ATOM 316 CZ ARG A 20 8.045 -0.510 -16.765 1.00 32.52 C ATOM 317 NH1 ARG A 20 8.280 -0.193 -18.030 1.00 55.24 N ATOM 318 NH2 ARG A 20 8.459 0.295 -15.795 1.00 45.24 N ATOM 0 H ARG A 20 4.021 -2.570 -21.188 1.00 52.25 H new ATOM 0 HA ARG A 20 2.703 -3.555 -18.725 1.00 73.31 H new ATOM 0 HB2 ARG A 20 4.746 -4.081 -17.966 1.00 54.44 H new ATOM 0 HB3 ARG A 20 5.416 -3.679 -19.536 1.00 54.44 H new ATOM 0 HG2 ARG A 20 5.784 -1.362 -18.844 1.00 72.12 H new ATOM 0 HG3 ARG A 20 4.974 -1.649 -17.316 1.00 72.12 H new ATOM 0 HD2 ARG A 20 6.774 -3.553 -17.015 1.00 25.04 H new ATOM 0 HD3 ARG A 20 7.652 -2.684 -18.257 1.00 25.04 H new ATOM 0 HE ARG A 20 7.231 -1.846 -15.484 1.00 5.00 H new ATOM 0 HH11 ARG A 20 7.963 -0.810 -18.778 1.00 55.24 H new ATOM 0 HH12 ARG A 20 8.778 0.668 -18.256 1.00 55.24 H new ATOM 0 HH21 ARG A 20 8.279 0.054 -14.820 1.00 45.24 H new ATOM 0 HH22 ARG A 20 8.957 1.155 -16.024 1.00 45.24 H new ATOM 332 N PHE A 21 2.219 -1.285 -17.875 1.00 32.45 N ATOM 333 CA PHE A 21 1.828 0.047 -17.429 1.00 33.34 C ATOM 334 C PHE A 21 2.664 0.487 -16.231 1.00 24.21 C ATOM 335 O PHE A 21 2.275 0.283 -15.082 1.00 5.15 O ATOM 336 CB PHE A 21 0.342 0.070 -17.063 1.00 60.51 C ATOM 337 CG PHE A 21 -0.563 -0.266 -18.213 1.00 75.44 C ATOM 338 CD1 PHE A 21 -1.765 0.402 -18.384 1.00 73.52 C ATOM 339 CD2 PHE A 21 -0.213 -1.251 -19.124 1.00 10.44 C ATOM 340 CE1 PHE A 21 -2.601 0.095 -19.442 1.00 2.11 C ATOM 341 CE2 PHE A 21 -1.044 -1.561 -20.183 1.00 51.03 C ATOM 342 CZ PHE A 21 -2.240 -0.888 -20.342 1.00 30.20 C ATOM 0 H PHE A 21 1.743 -2.048 -17.393 1.00 32.45 H new ATOM 0 HA PHE A 21 2.005 0.743 -18.249 1.00 33.34 H new ATOM 0 HB2 PHE A 21 0.165 -0.637 -16.253 1.00 60.51 H new ATOM 0 HB3 PHE A 21 0.084 1.059 -16.685 1.00 60.51 H new ATOM 0 HD1 PHE A 21 -2.052 1.171 -17.683 1.00 73.52 H new ATOM 0 HD2 PHE A 21 0.720 -1.782 -19.004 1.00 10.44 H new ATOM 0 HE1 PHE A 21 -3.535 0.623 -19.564 1.00 2.11 H new ATOM 0 HE2 PHE A 21 -0.759 -2.329 -20.886 1.00 51.03 H new ATOM 0 HZ PHE A 21 -2.891 -1.130 -21.169 1.00 30.20 H new