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=-0.023) USER MOD Single : A 15 THR OG1 : rot -45:sc= 1.16 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.978 -4.526 -11.438 1.00 45.03 N ATOM 94 CA PRO A 7 5.247 -3.641 -12.350 1.00 33.22 C ATOM 95 C PRO A 7 3.968 -4.282 -12.878 1.00 32.33 C ATOM 96 O PRO A 7 3.661 -5.431 -12.558 1.00 33.11 O ATOM 97 CB PRO A 7 6.239 -3.409 -13.492 1.00 23.03 C ATOM 98 CG PRO A 7 7.128 -4.604 -13.470 1.00 21.40 C ATOM 99 CD PRO A 7 7.237 -5.013 -12.027 1.00 23.00 C ATOM 0 HA PRO A 7 4.923 -2.725 -11.856 1.00 33.22 H new ATOM 0 HB2 PRO A 7 5.726 -3.315 -14.449 1.00 23.03 H new ATOM 0 HB3 PRO A 7 6.807 -2.490 -13.343 1.00 23.03 H new ATOM 0 HG2 PRO A 7 6.712 -5.411 -14.074 1.00 21.40 H new ATOM 0 HG3 PRO A 7 8.108 -4.369 -13.884 1.00 21.40 H new ATOM 0 HD2 PRO A 7 7.338 -6.093 -11.922 1.00 23.00 H new ATOM 0 HD3 PRO A 7 8.106 -4.563 -11.546 1.00 23.00 H new ATOM 107 N ILE A 8 3.227 -3.533 -13.687 1.00 74.41 N ATOM 108 CA ILE A 8 1.982 -4.030 -14.260 1.00 72.21 C ATOM 109 C ILE A 8 2.095 -4.183 -15.773 1.00 44.41 C ATOM 110 O ILE A 8 2.407 -3.225 -16.482 1.00 12.02 O ATOM 111 CB ILE A 8 0.801 -3.096 -13.937 1.00 11.02 C ATOM 112 CG1 ILE A 8 1.247 -1.634 -13.998 1.00 5.23 C ATOM 113 CG2 ILE A 8 0.226 -3.423 -12.567 1.00 23.34 C ATOM 114 CD1 ILE A 8 0.126 -0.672 -14.323 1.00 33.45 C ATOM 0 H ILE A 8 3.467 -2.580 -13.961 1.00 74.41 H new ATOM 0 HA ILE A 8 1.796 -5.006 -13.811 1.00 72.21 H new ATOM 0 HB ILE A 8 0.021 -3.250 -14.683 1.00 11.02 H new ATOM 0 HG12 ILE A 8 1.686 -1.357 -13.040 1.00 5.23 H new ATOM 0 HG13 ILE A 8 2.031 -1.533 -14.749 1.00 5.23 H new ATOM 0 HG21 ILE A 8 -0.608 -2.754 -12.353 1.00 23.34 H new ATOM 0 HG22 ILE A 8 -0.125 -4.455 -12.556 1.00 23.34 H new ATOM 0 HG23 ILE A 8 0.998 -3.294 -11.808 1.00 23.34 H new ATOM 0 HD11 ILE A 8 0.516 0.346 -14.349 1.00 33.45 H new ATOM 0 HD12 ILE A 8 -0.299 -0.923 -15.295 1.00 33.45 H new ATOM 0 HD13 ILE A 8 -0.648 -0.744 -13.559 1.00 33.45 H new ATOM 126 N ILE A 9 1.839 -5.392 -16.261 1.00 44.42 N ATOM 127 CA ILE A 9 1.910 -5.668 -17.691 1.00 30.55 C ATOM 128 C ILE A 9 0.761 -6.568 -18.134 1.00 24.45 C ATOM 129 O ILE A 9 0.391 -7.511 -17.433 1.00 2.54 O ATOM 130 CB ILE A 9 3.245 -6.335 -18.069 1.00 65.44 C ATOM 131 CG1 ILE A 9 3.001 -7.748 -18.604 1.00 24.22 C ATOM 132 CG2 ILE A 9 4.179 -6.371 -16.869 1.00 20.33 C ATOM 133 CD1 ILE A 9 2.530 -7.778 -20.041 1.00 4.30 C ATOM 0 H ILE A 9 1.581 -6.195 -15.688 1.00 44.42 H new ATOM 0 HA ILE A 9 1.835 -4.708 -18.203 1.00 30.55 H new ATOM 0 HB ILE A 9 3.718 -5.746 -18.855 1.00 65.44 H new ATOM 0 HG12 ILE A 9 3.923 -8.323 -18.520 1.00 24.22 H new ATOM 0 HG13 ILE A 9 2.259 -8.242 -17.977 1.00 24.22 H new ATOM 0 HG21 ILE A 9 5.118 -6.846 -17.153 1.00 20.33 H new ATOM 0 HG22 ILE A 9 4.375 -5.354 -16.529 1.00 20.33 H new ATOM 0 HG23 ILE A 9 3.714 -6.939 -16.063 1.00 20.33 H new ATOM 0 HD11 ILE A 9 2.378 -8.811 -20.352 1.00 4.30 H new ATOM 0 HD12 ILE A 9 1.591 -7.231 -20.128 1.00 4.30 H new ATOM 0 HD13 ILE A 9 3.281 -7.314 -20.680 1.00 4.30 H new ATOM 145 N TYR A 10 0.203 -6.273 -19.302 1.00 13.02 N ATOM 146 CA TYR A 10 -0.905 -7.055 -19.839 1.00 4.10 C ATOM 147 C TYR A 10 -0.487 -7.789 -21.109 1.00 71.25 C ATOM 148 O TYR A 10 0.383 -7.329 -21.850 1.00 14.23 O ATOM 149 CB TYR A 10 -2.102 -6.149 -20.130 1.00 72.02 C ATOM 150 CG TYR A 10 -2.093 -5.562 -21.524 1.00 5.25 C ATOM 151 CD1 TYR A 10 -2.812 -6.155 -22.553 1.00 74.14 C ATOM 152 CD2 TYR A 10 -1.363 -4.415 -21.810 1.00 50.25 C ATOM 153 CE1 TYR A 10 -2.806 -5.623 -23.828 1.00 51.32 C ATOM 154 CE2 TYR A 10 -1.352 -3.875 -23.082 1.00 11.42 C ATOM 155 CZ TYR A 10 -2.075 -4.482 -24.087 1.00 61.23 C ATOM 156 OH TYR A 10 -2.065 -3.948 -25.355 1.00 55.04 O ATOM 0 H TYR A 10 0.499 -5.498 -19.896 1.00 13.02 H new ATOM 0 HA TYR A 10 -1.192 -7.794 -19.091 1.00 4.10 H new ATOM 0 HB2 TYR A 10 -3.021 -6.719 -19.991 1.00 72.02 H new ATOM 0 HB3 TYR A 10 -2.118 -5.337 -19.403 1.00 72.02 H new ATOM 0 HD1 TYR A 10 -3.386 -7.048 -22.353 1.00 74.14 H new ATOM 0 HD2 TYR A 10 -0.795 -3.938 -21.025 1.00 50.25 H new ATOM 0 HE1 TYR A 10 -3.370 -6.098 -24.617 1.00 51.32 H new ATOM 0 HE2 TYR A 10 -0.780 -2.982 -23.288 1.00 11.42 H new ATOM 0 HH TYR A 10 -1.503 -3.145 -25.367 1.00 55.04 H new ATOM 166 N CYS A 11 -1.114 -8.934 -21.356 1.00 73.42 N ATOM 167 CA CYS A 11 -0.810 -9.734 -22.536 1.00 72.54 C ATOM 168 C CYS A 11 -2.050 -10.480 -23.023 1.00 0.44 C ATOM 169 O CYS A 11 -2.667 -11.235 -22.272 1.00 44.25 O ATOM 170 CB CYS A 11 0.309 -10.731 -22.228 1.00 41.02 C ATOM 171 SG CYS A 11 1.092 -11.451 -23.707 1.00 51.43 S ATOM 0 H CYS A 11 -1.836 -9.329 -20.754 1.00 73.42 H new ATOM 0 HA CYS A 11 -0.480 -9.059 -23.326 1.00 72.54 H new ATOM 0 HB2 CYS A 11 1.073 -10.231 -21.633 1.00 41.02 H new ATOM 0 HB3 CYS A 11 -0.095 -11.537 -21.615 1.00 41.02 H new ATOM 176 N ASN A 12 -2.408 -10.261 -24.284 1.00 14.14 N ATOM 177 CA ASN A 12 -3.574 -10.911 -24.871 1.00 35.15 C ATOM 178 C ASN A 12 -3.164 -11.841 -26.008 1.00 43.02 C ATOM 179 O ASN A 12 -3.168 -11.450 -27.175 1.00 51.35 O ATOM 180 CB ASN A 12 -4.564 -9.863 -25.385 1.00 64.41 C ATOM 181 CG ASN A 12 -5.811 -9.775 -24.527 1.00 5.44 C ATOM 182 OD1 ASN A 12 -6.549 -10.749 -24.383 1.00 54.20 O ATOM 183 ND2 ASN A 12 -6.050 -8.602 -23.951 1.00 72.11 N ATOM 0 H ASN A 12 -1.908 -9.639 -24.919 1.00 14.14 H new ATOM 0 HA ASN A 12 -4.056 -11.506 -24.095 1.00 35.15 H new ATOM 0 HB2 ASN A 12 -4.076 -8.889 -25.412 1.00 64.41 H new ATOM 0 HB3 ASN A 12 -4.847 -10.106 -26.409 1.00 64.41 H new ATOM 0 HD21 ASN A 12 -6.873 -8.482 -23.361 1.00 72.11 H new ATOM 0 HD22 ASN A 12 -5.410 -7.822 -24.099 1.00 72.11 H new ATOM 190 N ARG A 13 -2.810 -13.074 -25.659 1.00 41.42 N ATOM 191 CA ARG A 13 -2.396 -14.059 -26.651 1.00 21.14 C ATOM 192 C ARG A 13 -3.521 -14.338 -27.643 1.00 11.11 C ATOM 193 O ARG A 13 -3.296 -14.918 -28.705 1.00 22.30 O ATOM 194 CB ARG A 13 -1.974 -15.359 -25.963 1.00 70.12 C ATOM 195 CG ARG A 13 -0.653 -15.253 -25.218 1.00 74.33 C ATOM 196 CD ARG A 13 0.526 -15.550 -26.131 1.00 3.31 C ATOM 197 NE ARG A 13 0.562 -16.951 -26.542 1.00 11.41 N ATOM 198 CZ ARG A 13 1.604 -17.514 -27.144 1.00 13.33 C ATOM 199 NH1 ARG A 13 2.690 -16.799 -27.403 1.00 11.22 N ATOM 200 NH2 ARG A 13 1.560 -18.795 -27.487 1.00 45.42 N ATOM 0 H ARG A 13 -2.802 -13.414 -24.697 1.00 41.42 H new ATOM 0 HA ARG A 13 -1.546 -13.652 -27.198 1.00 21.14 H new ATOM 0 HB2 ARG A 13 -2.753 -15.659 -25.263 1.00 70.12 H new ATOM 0 HB3 ARG A 13 -1.897 -16.148 -26.711 1.00 70.12 H new ATOM 0 HG2 ARG A 13 -0.548 -14.251 -24.801 1.00 74.33 H new ATOM 0 HG3 ARG A 13 -0.650 -15.949 -24.379 1.00 74.33 H new ATOM 0 HD2 ARG A 13 0.469 -14.915 -27.015 1.00 3.31 H new ATOM 0 HD3 ARG A 13 1.454 -15.299 -25.617 1.00 3.31 H new ATOM 0 HE ARG A 13 -0.258 -17.529 -26.357 1.00 11.41 H new ATOM 0 HH11 ARG A 13 2.727 -15.814 -27.140 1.00 11.22 H new ATOM 0 HH12 ARG A 13 3.489 -17.234 -27.865 1.00 11.22 H new ATOM 0 HH21 ARG A 13 0.726 -19.348 -27.289 1.00 45.42 H new ATOM 0 HH22 ARG A 13 2.360 -19.227 -27.949 1.00 45.42 H new ATOM 214 N ARG A 14 -4.732 -13.921 -27.289 1.00 12.23 N ATOM 215 CA ARG A 14 -5.893 -14.127 -28.147 1.00 24.11 C ATOM 216 C ARG A 14 -5.832 -13.218 -29.371 1.00 11.32 C ATOM 217 O ARG A 14 -6.302 -13.579 -30.450 1.00 52.44 O ATOM 218 CB ARG A 14 -7.183 -13.866 -27.368 1.00 22.04 C ATOM 219 CG ARG A 14 -7.542 -14.977 -26.394 1.00 41.13 C ATOM 220 CD ARG A 14 -7.695 -14.448 -24.977 1.00 2.21 C ATOM 221 NE ARG A 14 -6.463 -14.588 -24.205 1.00 12.05 N ATOM 222 CZ ARG A 14 -6.364 -14.279 -22.916 1.00 54.35 C ATOM 223 NH1 ARG A 14 -7.419 -13.815 -22.260 1.00 4.41 N ATOM 224 NH2 ARG A 14 -5.209 -14.434 -22.282 1.00 51.14 N ATOM 0 H ARG A 14 -4.935 -13.438 -26.414 1.00 12.23 H new ATOM 0 HA ARG A 14 -5.885 -15.163 -28.484 1.00 24.11 H new ATOM 0 HB2 ARG A 14 -7.082 -12.931 -26.818 1.00 22.04 H new ATOM 0 HB3 ARG A 14 -8.003 -13.734 -28.074 1.00 22.04 H new ATOM 0 HG2 ARG A 14 -8.471 -15.452 -26.709 1.00 41.13 H new ATOM 0 HG3 ARG A 14 -6.769 -15.745 -26.415 1.00 41.13 H new ATOM 0 HD2 ARG A 14 -7.984 -13.398 -25.011 1.00 2.21 H new ATOM 0 HD3 ARG A 14 -8.500 -14.984 -24.475 1.00 2.21 H new ATOM 0 HE ARG A 14 -5.633 -14.942 -24.681 1.00 12.05 H new ATOM 0 HH11 ARG A 14 -8.308 -13.695 -22.745 1.00 4.41 H new ATOM 0 HH12 ARG A 14 -7.341 -13.578 -21.271 1.00 4.41 H new ATOM 0 HH21 ARG A 14 -4.396 -14.791 -22.784 1.00 51.14 H new ATOM 0 HH22 ARG A 14 -5.134 -14.197 -21.293 1.00 51.14 H new ATOM 238 N THR A 15 -5.250 -12.035 -29.195 1.00 74.21 N ATOM 239 CA THR A 15 -5.130 -11.074 -30.283 1.00 42.54 C ATOM 240 C THR A 15 -3.676 -10.674 -30.505 1.00 44.33 C ATOM 241 O THR A 15 -3.382 -9.770 -31.287 1.00 73.42 O ATOM 242 CB THR A 15 -5.962 -9.807 -30.009 1.00 14.02 C ATOM 243 OG1 THR A 15 -5.743 -8.842 -31.044 1.00 24.31 O ATOM 244 CG2 THR A 15 -5.600 -9.203 -28.660 1.00 41.04 C ATOM 0 H THR A 15 -4.855 -11.721 -28.309 1.00 74.21 H new ATOM 0 HA THR A 15 -5.511 -11.563 -31.179 1.00 42.54 H new ATOM 0 HB THR A 15 -7.015 -10.088 -29.993 1.00 14.02 H new ATOM 0 HG1 THR A 15 -4.784 -8.780 -31.236 1.00 24.31 H new ATOM 0 HG21 THR A 15 -6.200 -8.309 -28.489 1.00 41.04 H new ATOM 0 HG22 THR A 15 -5.797 -9.929 -27.871 1.00 41.04 H new ATOM 0 HG23 THR A 15 -4.543 -8.937 -28.652 1.00 41.04 H new ATOM 252 N GLY A 16 -2.767 -11.354 -29.812 1.00 12.41 N ATOM 253 CA GLY A 16 -1.354 -11.055 -29.948 1.00 43.41 C ATOM 254 C GLY A 16 -1.035 -9.605 -29.639 1.00 72.14 C ATOM 255 O GLY A 16 -0.647 -8.844 -30.526 1.00 33.00 O ATOM 0 H GLY A 16 -2.985 -12.107 -29.159 1.00 12.41 H new ATOM 0 HA2 GLY A 16 -0.784 -11.700 -29.279 1.00 43.41 H new ATOM 0 HA3 GLY A 16 -1.033 -11.286 -30.964 1.00 43.41 H new ATOM 259 N LYS A 17 -1.201 -9.220 -28.378 1.00 64.44 N ATOM 260 CA LYS A 17 -0.929 -7.852 -27.953 1.00 61.35 C ATOM 261 C LYS A 17 -0.587 -7.802 -26.468 1.00 0.22 C ATOM 262 O LYS A 17 -1.423 -8.109 -25.617 1.00 64.32 O ATOM 263 CB LYS A 17 -2.137 -6.958 -28.240 1.00 40.23 C ATOM 264 CG LYS A 17 -2.318 -6.633 -29.713 1.00 65.42 C ATOM 265 CD LYS A 17 -3.465 -5.662 -29.934 1.00 32.33 C ATOM 266 CE LYS A 17 -3.161 -4.687 -31.060 1.00 52.24 C ATOM 267 NZ LYS A 17 -4.388 -4.316 -31.819 1.00 62.22 N ATOM 0 H LYS A 17 -1.523 -9.837 -27.632 1.00 64.44 H new ATOM 0 HA LYS A 17 -0.072 -7.486 -28.517 1.00 61.35 H new ATOM 0 HB2 LYS A 17 -3.038 -7.449 -27.872 1.00 40.23 H new ATOM 0 HB3 LYS A 17 -2.031 -6.028 -27.682 1.00 40.23 H new ATOM 0 HG2 LYS A 17 -1.397 -6.205 -30.108 1.00 65.42 H new ATOM 0 HG3 LYS A 17 -2.506 -7.552 -30.269 1.00 65.42 H new ATOM 0 HD2 LYS A 17 -4.373 -6.217 -30.168 1.00 32.33 H new ATOM 0 HD3 LYS A 17 -3.657 -5.109 -29.015 1.00 32.33 H new ATOM 0 HE2 LYS A 17 -2.703 -3.788 -30.648 1.00 52.24 H new ATOM 0 HE3 LYS A 17 -2.434 -5.132 -31.740 1.00 52.24 H new ATOM 0 HZ1 LYS A 17 -4.139 -3.650 -32.578 1.00 62.22 H new ATOM 0 HZ2 LYS A 17 -4.811 -5.171 -32.234 1.00 62.22 H new ATOM 0 HZ3 LYS A 17 -5.072 -3.868 -31.176 1.00 62.22 H new ATOM 281 N CYS A 18 0.646 -7.411 -26.162 1.00 14.11 N ATOM 282 CA CYS A 18 1.098 -7.319 -24.779 1.00 42.21 C ATOM 283 C CYS A 18 1.898 -6.039 -24.553 1.00 25.32 C ATOM 284 O CYS A 18 2.361 -5.410 -25.503 1.00 45.53 O ATOM 285 CB CYS A 18 1.950 -8.537 -24.417 1.00 50.01 C ATOM 286 SG CYS A 18 1.346 -10.103 -25.124 1.00 60.35 S ATOM 0 H CYS A 18 1.350 -7.153 -26.854 1.00 14.11 H new ATOM 0 HA CYS A 18 0.218 -7.295 -24.136 1.00 42.21 H new ATOM 0 HB2 CYS A 18 2.971 -8.367 -24.758 1.00 50.01 H new ATOM 0 HB3 CYS A 18 1.988 -8.631 -23.332 1.00 50.01 H new ATOM 291 N GLN A 19 2.057 -5.663 -23.288 1.00 55.20 N ATOM 292 CA GLN A 19 2.800 -4.459 -22.937 1.00 43.32 C ATOM 293 C GLN A 19 2.808 -4.244 -21.427 1.00 64.43 C ATOM 294 O GLN A 19 1.945 -4.754 -20.714 1.00 33.55 O ATOM 295 CB GLN A 19 2.195 -3.239 -23.634 1.00 43.22 C ATOM 296 CG GLN A 19 2.209 -1.981 -22.780 1.00 62.23 C ATOM 297 CD GLN A 19 1.584 -0.792 -23.483 1.00 32.15 C ATOM 298 OE1 GLN A 19 1.085 -0.910 -24.602 1.00 53.41 O ATOM 299 NE2 GLN A 19 1.607 0.362 -22.827 1.00 3.50 N ATOM 0 H GLN A 19 1.681 -6.175 -22.490 1.00 55.20 H new ATOM 0 HA GLN A 19 3.829 -4.588 -23.273 1.00 43.32 H new ATOM 0 HB2 GLN A 19 2.744 -3.048 -24.556 1.00 43.22 H new ATOM 0 HB3 GLN A 19 1.167 -3.465 -23.916 1.00 43.22 H new ATOM 0 HG2 GLN A 19 1.673 -2.172 -21.850 1.00 62.23 H new ATOM 0 HG3 GLN A 19 3.238 -1.740 -22.511 1.00 62.23 H new ATOM 0 HE21 GLN A 19 2.031 0.414 -21.901 1.00 3.50 H new ATOM 0 HE22 GLN A 19 1.200 1.197 -23.249 1.00 3.50 H new ATOM 308 N ARG A 20 3.790 -3.487 -20.947 1.00 75.23 N ATOM 309 CA ARG A 20 3.911 -3.207 -19.522 1.00 13.13 C ATOM 310 C ARG A 20 3.748 -1.715 -19.245 1.00 71.12 C ATOM 311 O ARG A 20 4.400 -0.882 -19.874 1.00 42.41 O ATOM 312 CB ARG A 20 5.265 -3.688 -18.999 1.00 24.50 C ATOM 313 CG ARG A 20 6.141 -2.571 -18.456 1.00 33.05 C ATOM 314 CD ARG A 20 7.408 -3.117 -17.815 1.00 55.15 C ATOM 315 NE ARG A 20 8.562 -2.259 -18.068 1.00 11.30 N ATOM 316 CZ ARG A 20 9.797 -2.554 -17.677 1.00 54.00 C ATOM 317 NH1 ARG A 20 10.036 -3.680 -17.019 1.00 71.14 N ATOM 318 NH2 ARG A 20 10.795 -1.722 -17.944 1.00 62.13 N ATOM 0 H ARG A 20 4.513 -3.057 -21.524 1.00 75.23 H new ATOM 0 HA ARG A 20 3.117 -3.744 -19.003 1.00 13.13 H new ATOM 0 HB2 ARG A 20 5.100 -4.424 -18.212 1.00 24.50 H new ATOM 0 HB3 ARG A 20 5.796 -4.196 -19.804 1.00 24.50 H new ATOM 0 HG2 ARG A 20 6.406 -1.889 -19.264 1.00 33.05 H new ATOM 0 HG3 ARG A 20 5.581 -1.992 -17.722 1.00 33.05 H new ATOM 0 HD2 ARG A 20 7.257 -3.215 -16.740 1.00 55.15 H new ATOM 0 HD3 ARG A 20 7.608 -4.117 -18.201 1.00 55.15 H new ATOM 0 HE ARG A 20 8.412 -1.385 -18.573 1.00 11.30 H new ATOM 0 HH11 ARG A 20 9.271 -4.322 -16.812 1.00 71.14 H new ATOM 0 HH12 ARG A 20 10.985 -3.904 -16.720 1.00 71.14 H new ATOM 0 HH21 ARG A 20 10.615 -0.855 -18.450 1.00 62.13 H new ATOM 0 HH22 ARG A 20 11.743 -1.949 -17.643 1.00 62.13 H new ATOM 332 N PHE A 21 2.873 -1.386 -18.301 1.00 10.23 N ATOM 333 CA PHE A 21 2.623 0.005 -17.942 1.00 10.33 C ATOM 334 C PHE A 21 3.509 0.434 -16.776 1.00 31.24 C ATOM 335 O PHE A 21 3.767 1.621 -16.583 1.00 54.42 O ATOM 336 CB PHE A 21 1.150 0.203 -17.578 1.00 1.44 C ATOM 337 CG PHE A 21 0.207 -0.111 -18.703 1.00 73.32 C ATOM 338 CD1 PHE A 21 0.448 -1.183 -19.548 1.00 11.13 C ATOM 339 CD2 PHE A 21 -0.921 0.665 -18.917 1.00 70.20 C ATOM 340 CE1 PHE A 21 -0.418 -1.476 -20.584 1.00 54.43 C ATOM 341 CE2 PHE A 21 -1.791 0.377 -19.952 1.00 20.35 C ATOM 342 CZ PHE A 21 -1.539 -0.694 -20.787 1.00 2.01 C ATOM 0 H PHE A 21 2.325 -2.063 -17.771 1.00 10.23 H new ATOM 0 HA PHE A 21 2.863 0.626 -18.805 1.00 10.33 H new ATOM 0 HB2 PHE A 21 0.907 -0.429 -16.724 1.00 1.44 H new ATOM 0 HB3 PHE A 21 0.997 1.236 -17.264 1.00 1.44 H new ATOM 0 HD1 PHE A 21 1.323 -1.797 -19.395 1.00 11.13 H new ATOM 0 HD2 PHE A 21 -1.123 1.504 -18.268 1.00 70.20 H new ATOM 0 HE1 PHE A 21 -0.219 -2.315 -21.234 1.00 54.43 H new ATOM 0 HE2 PHE A 21 -2.667 0.989 -20.108 1.00 20.35 H new ATOM 0 HZ PHE A 21 -2.217 -0.920 -21.597 1.00 2.01 H new