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=-0.35) USER MOD Single : A 15 THR OG1 : rot -8:sc= 1.11 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.399 K(o=-0.4,f=1.3) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.529 -4.464 -11.421 1.00 63.44 N ATOM 94 CA PRO A 7 4.793 -3.517 -12.264 1.00 32.50 C ATOM 95 C PRO A 7 3.529 -4.131 -12.857 1.00 14.55 C ATOM 96 O PRO A 7 3.170 -5.265 -12.538 1.00 53.33 O ATOM 97 CB PRO A 7 5.792 -3.177 -13.372 1.00 63.33 C ATOM 98 CG PRO A 7 6.699 -4.358 -13.440 1.00 53.44 C ATOM 99 CD PRO A 7 6.801 -4.883 -12.035 1.00 74.12 C ATOM 0 HA PRO A 7 4.451 -2.650 -11.699 1.00 32.50 H new ATOM 0 HB2 PRO A 7 5.287 -3.011 -14.323 1.00 63.33 H new ATOM 0 HB3 PRO A 7 6.345 -2.266 -13.141 1.00 63.33 H new ATOM 0 HG2 PRO A 7 6.301 -5.118 -14.113 1.00 53.44 H new ATOM 0 HG3 PRO A 7 7.680 -4.075 -13.823 1.00 53.44 H new ATOM 0 HD2 PRO A 7 6.917 -5.967 -12.018 1.00 74.12 H new ATOM 0 HD3 PRO A 7 7.659 -4.462 -11.510 1.00 74.12 H new ATOM 107 N ILE A 8 2.858 -3.374 -13.719 1.00 62.42 N ATOM 108 CA ILE A 8 1.635 -3.845 -14.357 1.00 11.01 C ATOM 109 C ILE A 8 1.832 -4.026 -15.858 1.00 40.42 C ATOM 110 O ILE A 8 2.212 -3.089 -16.562 1.00 13.14 O ATOM 111 CB ILE A 8 0.465 -2.872 -14.117 1.00 61.34 C ATOM 112 CG1 ILE A 8 0.957 -1.425 -14.173 1.00 4.35 C ATOM 113 CG2 ILE A 8 -0.198 -3.161 -12.779 1.00 75.33 C ATOM 114 CD1 ILE A 8 -0.112 -0.438 -14.584 1.00 55.14 C ATOM 0 H ILE A 8 3.141 -2.433 -13.991 1.00 62.42 H new ATOM 0 HA ILE A 8 1.395 -4.808 -13.907 1.00 11.01 H new ATOM 0 HB ILE A 8 -0.275 -3.015 -14.905 1.00 61.34 H new ATOM 0 HG12 ILE A 8 1.343 -1.143 -13.193 1.00 4.35 H new ATOM 0 HG13 ILE A 8 1.789 -1.360 -14.874 1.00 4.35 H new ATOM 0 HG21 ILE A 8 -1.023 -2.465 -12.624 1.00 75.33 H new ATOM 0 HG22 ILE A 8 -0.579 -4.182 -12.775 1.00 75.33 H new ATOM 0 HG23 ILE A 8 0.532 -3.043 -11.978 1.00 75.33 H new ATOM 0 HD11 ILE A 8 0.309 0.567 -14.602 1.00 55.14 H new ATOM 0 HD12 ILE A 8 -0.482 -0.694 -15.577 1.00 55.14 H new ATOM 0 HD13 ILE A 8 -0.935 -0.474 -13.870 1.00 55.14 H new ATOM 126 N ILE A 9 1.570 -5.235 -16.342 1.00 51.25 N ATOM 127 CA ILE A 9 1.716 -5.537 -17.761 1.00 33.11 C ATOM 128 C ILE A 9 0.570 -6.413 -18.257 1.00 0.11 C ATOM 129 O ILE A 9 0.130 -7.330 -17.563 1.00 4.02 O ATOM 130 CB ILE A 9 3.052 -6.246 -18.051 1.00 73.20 C ATOM 131 CG1 ILE A 9 2.800 -7.664 -18.569 1.00 52.32 C ATOM 132 CG2 ILE A 9 3.916 -6.280 -16.800 1.00 2.24 C ATOM 133 CD1 ILE A 9 2.411 -7.713 -20.030 1.00 53.32 C ATOM 0 H ILE A 9 1.256 -6.021 -15.773 1.00 51.25 H new ATOM 0 HA ILE A 9 1.697 -4.584 -18.290 1.00 33.11 H new ATOM 0 HB ILE A 9 3.583 -5.687 -18.821 1.00 73.20 H new ATOM 0 HG12 ILE A 9 3.699 -8.262 -18.421 1.00 52.32 H new ATOM 0 HG13 ILE A 9 2.010 -8.124 -17.975 1.00 52.32 H new ATOM 0 HG21 ILE A 9 4.857 -6.784 -17.021 1.00 2.24 H new ATOM 0 HG22 ILE A 9 4.119 -5.261 -16.470 1.00 2.24 H new ATOM 0 HG23 ILE A 9 3.392 -6.819 -16.011 1.00 2.24 H new ATOM 0 HD11 ILE A 9 2.248 -8.749 -20.329 1.00 53.32 H new ATOM 0 HD12 ILE A 9 1.494 -7.143 -20.182 1.00 53.32 H new ATOM 0 HD13 ILE A 9 3.210 -7.283 -20.634 1.00 53.32 H new ATOM 145 N TYR A 10 0.092 -6.125 -19.462 1.00 70.13 N ATOM 146 CA TYR A 10 -1.003 -6.886 -20.052 1.00 13.02 C ATOM 147 C TYR A 10 -0.533 -7.652 -21.284 1.00 62.32 C ATOM 148 O TYR A 10 0.392 -7.228 -21.978 1.00 73.34 O ATOM 149 CB TYR A 10 -2.156 -5.953 -20.427 1.00 32.32 C ATOM 150 CG TYR A 10 -2.049 -5.391 -21.826 1.00 52.31 C ATOM 151 CD1 TYR A 10 -2.726 -5.981 -22.887 1.00 2.13 C ATOM 152 CD2 TYR A 10 -1.271 -4.270 -22.088 1.00 52.11 C ATOM 153 CE1 TYR A 10 -2.631 -5.471 -24.167 1.00 43.11 C ATOM 154 CE2 TYR A 10 -1.171 -3.752 -23.365 1.00 34.20 C ATOM 155 CZ TYR A 10 -1.853 -4.356 -24.401 1.00 63.30 C ATOM 156 OH TYR A 10 -1.755 -3.844 -25.675 1.00 23.54 O ATOM 0 H TYR A 10 0.445 -5.370 -20.050 1.00 70.13 H new ATOM 0 HA TYR A 10 -1.352 -7.605 -19.311 1.00 13.02 H new ATOM 0 HB2 TYR A 10 -3.097 -6.496 -20.333 1.00 32.32 H new ATOM 0 HB3 TYR A 10 -2.191 -5.128 -19.715 1.00 32.32 H new ATOM 0 HD1 TYR A 10 -3.337 -6.853 -22.707 1.00 2.13 H new ATOM 0 HD2 TYR A 10 -0.735 -3.795 -21.279 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -3.163 -5.942 -24.980 1.00 43.11 H new ATOM 0 HE2 TYR A 10 -0.562 -2.879 -23.551 1.00 34.20 H new ATOM 0 HH TYR A 10 -1.170 -3.058 -25.668 1.00 23.54 H new ATOM 166 N CYS A 11 -1.177 -8.784 -21.551 1.00 4.24 N ATOM 167 CA CYS A 11 -0.827 -9.611 -22.699 1.00 25.44 C ATOM 168 C CYS A 11 -2.056 -10.332 -23.244 1.00 63.35 C ATOM 169 O CYS A 11 -2.749 -11.039 -22.514 1.00 23.00 O ATOM 170 CB CYS A 11 0.246 -10.631 -22.311 1.00 30.15 C ATOM 171 SG CYS A 11 1.081 -11.409 -23.731 1.00 10.14 S ATOM 0 H CYS A 11 -1.944 -9.149 -20.987 1.00 4.24 H new ATOM 0 HA CYS A 11 -0.434 -8.959 -23.479 1.00 25.44 H new ATOM 0 HB2 CYS A 11 0.993 -10.138 -21.690 1.00 30.15 H new ATOM 0 HB3 CYS A 11 -0.212 -11.410 -21.701 1.00 30.15 H new ATOM 176 N ASN A 12 -2.319 -10.148 -24.534 1.00 41.11 N ATOM 177 CA ASN A 12 -3.464 -10.780 -25.179 1.00 33.25 C ATOM 178 C ASN A 12 -3.010 -11.758 -26.258 1.00 21.23 C ATOM 179 O ASN A 12 -2.899 -11.398 -27.430 1.00 13.33 O ATOM 180 CB ASN A 12 -4.382 -9.719 -25.790 1.00 20.35 C ATOM 181 CG ASN A 12 -5.701 -9.601 -25.051 1.00 73.41 C ATOM 182 OD1 ASN A 12 -6.494 -10.543 -25.019 1.00 25.24 O ATOM 183 ND2 ASN A 12 -5.943 -8.440 -24.454 1.00 31.33 N ATOM 0 H ASN A 12 -1.754 -9.566 -25.153 1.00 41.11 H new ATOM 0 HA ASN A 12 -4.016 -11.335 -24.420 1.00 33.25 H new ATOM 0 HB2 ASN A 12 -3.875 -8.754 -25.779 1.00 20.35 H new ATOM 0 HB3 ASN A 12 -4.574 -9.966 -26.834 1.00 20.35 H new ATOM 0 HD21 ASN A 12 -6.815 -8.301 -23.943 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -5.257 -7.687 -24.507 1.00 31.33 H new ATOM 190 N ARG A 13 -2.749 -12.997 -25.854 1.00 23.12 N ATOM 191 CA ARG A 13 -2.306 -14.027 -26.786 1.00 21.12 C ATOM 192 C ARG A 13 -3.351 -14.264 -27.872 1.00 15.43 C ATOM 193 O ARG A 13 -3.063 -14.869 -28.904 1.00 23.31 O ATOM 194 CB ARG A 13 -2.025 -15.333 -26.040 1.00 51.01 C ATOM 195 CG ARG A 13 -0.715 -15.325 -25.269 1.00 52.42 C ATOM 196 CD ARG A 13 -0.951 -15.423 -23.770 1.00 5.50 C ATOM 197 NE ARG A 13 0.089 -14.738 -23.007 1.00 4.32 N ATOM 198 CZ ARG A 13 1.299 -15.244 -22.794 1.00 32.22 C ATOM 199 NH1 ARG A 13 1.619 -16.434 -23.284 1.00 53.34 N ATOM 200 NH2 ARG A 13 2.191 -14.560 -22.089 1.00 62.32 N ATOM 0 H ARG A 13 -2.837 -13.312 -24.888 1.00 23.12 H new ATOM 0 HA ARG A 13 -1.387 -13.682 -27.260 1.00 21.12 H new ATOM 0 HB2 ARG A 13 -2.843 -15.529 -25.347 1.00 51.01 H new ATOM 0 HB3 ARG A 13 -2.010 -16.155 -26.756 1.00 51.01 H new ATOM 0 HG2 ARG A 13 -0.094 -16.159 -25.596 1.00 52.42 H new ATOM 0 HG3 ARG A 13 -0.165 -14.411 -25.493 1.00 52.42 H new ATOM 0 HD2 ARG A 13 -1.922 -14.992 -23.527 1.00 5.50 H new ATOM 0 HD3 ARG A 13 -0.985 -16.472 -23.476 1.00 5.50 H new ATOM 0 HE ARG A 13 -0.125 -13.821 -22.616 1.00 4.32 H new ATOM 0 HH11 ARG A 13 0.936 -16.963 -23.826 1.00 53.34 H new ATOM 0 HH12 ARG A 13 2.549 -16.820 -23.119 1.00 53.34 H new ATOM 0 HH21 ARG A 13 1.948 -13.645 -21.710 1.00 62.32 H new ATOM 0 HH22 ARG A 13 3.120 -14.949 -21.926 1.00 62.32 H new ATOM 214 N ARG A 14 -4.567 -13.782 -27.631 1.00 24.22 N ATOM 215 CA ARG A 14 -5.655 -13.943 -28.587 1.00 14.20 C ATOM 216 C ARG A 14 -5.426 -13.077 -29.822 1.00 51.04 C ATOM 217 O ARG A 14 -5.609 -13.528 -30.954 1.00 23.44 O ATOM 218 CB ARG A 14 -6.991 -13.579 -27.937 1.00 14.22 C ATOM 219 CG ARG A 14 -7.468 -14.596 -26.913 1.00 24.12 C ATOM 220 CD ARG A 14 -7.065 -14.196 -25.502 1.00 33.42 C ATOM 221 NE ARG A 14 -6.484 -15.313 -24.761 1.00 75.12 N ATOM 222 CZ ARG A 14 -5.816 -15.171 -23.622 1.00 64.13 C ATOM 223 NH1 ARG A 14 -5.644 -13.966 -23.096 1.00 73.21 N ATOM 224 NH2 ARG A 14 -5.317 -16.236 -23.007 1.00 43.32 N ATOM 0 H ARG A 14 -4.822 -13.277 -26.782 1.00 24.22 H new ATOM 0 HA ARG A 14 -5.682 -14.988 -28.897 1.00 14.20 H new ATOM 0 HB2 ARG A 14 -6.897 -12.606 -27.454 1.00 14.22 H new ATOM 0 HB3 ARG A 14 -7.748 -13.477 -28.715 1.00 14.22 H new ATOM 0 HG2 ARG A 14 -8.552 -14.690 -26.970 1.00 24.12 H new ATOM 0 HG3 ARG A 14 -7.050 -15.575 -27.148 1.00 24.12 H new ATOM 0 HD2 ARG A 14 -6.345 -13.379 -25.549 1.00 33.42 H new ATOM 0 HD3 ARG A 14 -7.938 -13.822 -24.968 1.00 33.42 H new ATOM 0 HE ARG A 14 -6.598 -16.253 -25.139 1.00 75.12 H new ATOM 0 HH11 ARG A 14 -6.025 -13.145 -23.566 1.00 73.21 H new ATOM 0 HH12 ARG A 14 -5.131 -13.860 -22.221 1.00 73.21 H new ATOM 0 HH21 ARG A 14 -5.446 -17.164 -23.409 1.00 43.32 H new ATOM 0 HH22 ARG A 14 -4.804 -16.126 -22.132 1.00 43.32 H new ATOM 238 N THR A 15 -5.025 -11.829 -29.598 1.00 70.43 N ATOM 239 CA THR A 15 -4.772 -10.900 -30.692 1.00 15.31 C ATOM 240 C THR A 15 -3.284 -10.600 -30.826 1.00 41.11 C ATOM 241 O THR A 15 -2.884 -9.721 -31.589 1.00 21.43 O ATOM 242 CB THR A 15 -5.535 -9.576 -30.492 1.00 31.42 C ATOM 243 OG1 THR A 15 -5.138 -8.627 -31.487 1.00 5.41 O ATOM 244 CG2 THR A 15 -5.274 -9.006 -29.106 1.00 12.20 C ATOM 0 H THR A 15 -4.869 -11.439 -28.669 1.00 70.43 H new ATOM 0 HA THR A 15 -5.126 -11.381 -31.604 1.00 15.31 H new ATOM 0 HB THR A 15 -6.602 -9.778 -30.589 1.00 31.42 H new ATOM 0 HG1 THR A 15 -4.378 -8.982 -31.993 1.00 5.41 H new ATOM 0 HG21 THR A 15 -5.823 -8.072 -28.988 1.00 12.20 H new ATOM 0 HG22 THR A 15 -5.605 -9.719 -28.351 1.00 12.20 H new ATOM 0 HG23 THR A 15 -4.207 -8.818 -28.985 1.00 12.20 H new ATOM 252 N GLY A 16 -2.467 -11.337 -30.080 1.00 23.03 N ATOM 253 CA GLY A 16 -1.031 -11.135 -30.131 1.00 5.31 C ATOM 254 C GLY A 16 -0.637 -9.698 -29.851 1.00 51.22 C ATOM 255 O GLY A 16 -0.195 -8.981 -30.749 1.00 43.02 O ATOM 0 H GLY A 16 -2.774 -12.070 -29.441 1.00 23.03 H new ATOM 0 HA2 GLY A 16 -0.549 -11.789 -29.404 1.00 5.31 H new ATOM 0 HA3 GLY A 16 -0.661 -11.425 -31.115 1.00 5.31 H new ATOM 259 N LYS A 17 -0.800 -9.274 -28.602 1.00 45.15 N ATOM 260 CA LYS A 17 -0.459 -7.913 -28.206 1.00 1.14 C ATOM 261 C LYS A 17 -0.249 -7.822 -26.697 1.00 61.45 C ATOM 262 O LYS A 17 -1.156 -8.109 -25.916 1.00 20.33 O ATOM 263 CB LYS A 17 -1.561 -6.943 -28.637 1.00 12.12 C ATOM 264 CG LYS A 17 -2.766 -6.942 -27.712 1.00 54.05 C ATOM 265 CD LYS A 17 -3.941 -6.201 -28.329 1.00 11.25 C ATOM 266 CE LYS A 17 -3.807 -4.696 -28.148 1.00 74.41 C ATOM 267 NZ LYS A 17 -4.644 -3.944 -29.124 1.00 65.33 N ATOM 0 H LYS A 17 -1.166 -9.854 -27.847 1.00 45.15 H new ATOM 0 HA LYS A 17 0.472 -7.639 -28.702 1.00 1.14 H new ATOM 0 HB2 LYS A 17 -1.149 -5.935 -28.684 1.00 12.12 H new ATOM 0 HB3 LYS A 17 -1.887 -7.201 -29.645 1.00 12.12 H new ATOM 0 HG2 LYS A 17 -3.057 -7.969 -27.491 1.00 54.05 H new ATOM 0 HG3 LYS A 17 -2.498 -6.476 -26.764 1.00 54.05 H new ATOM 0 HD2 LYS A 17 -4.004 -6.437 -29.391 1.00 11.25 H new ATOM 0 HD3 LYS A 17 -4.869 -6.543 -27.871 1.00 11.25 H new ATOM 0 HE2 LYS A 17 -4.099 -4.425 -27.134 1.00 74.41 H new ATOM 0 HE3 LYS A 17 -2.763 -4.407 -28.267 1.00 74.41 H new ATOM 0 HZ1 LYS A 17 -4.525 -2.923 -28.969 1.00 65.33 H new ATOM 0 HZ2 LYS A 17 -4.348 -4.184 -30.092 1.00 65.33 H new ATOM 0 HZ3 LYS A 17 -5.644 -4.200 -28.994 1.00 65.33 H new ATOM 281 N CYS A 18 0.952 -7.421 -26.295 1.00 1.40 N ATOM 282 CA CYS A 18 1.281 -7.291 -24.881 1.00 4.13 C ATOM 283 C CYS A 18 2.096 -6.026 -24.626 1.00 12.14 C ATOM 284 O CYS A 18 2.622 -5.417 -25.557 1.00 14.23 O ATOM 285 CB CYS A 18 2.061 -8.518 -24.403 1.00 11.54 C ATOM 286 SG CYS A 18 1.491 -10.089 -25.126 1.00 62.23 S ATOM 0 H CYS A 18 1.714 -7.180 -26.929 1.00 1.40 H new ATOM 0 HA CYS A 18 0.348 -7.220 -24.321 1.00 4.13 H new ATOM 0 HB2 CYS A 18 3.115 -8.381 -24.643 1.00 11.54 H new ATOM 0 HB3 CYS A 18 1.987 -8.582 -23.317 1.00 11.54 H new ATOM 291 N GLN A 19 2.195 -5.638 -23.358 1.00 73.12 N ATOM 292 CA GLN A 19 2.944 -4.446 -22.981 1.00 44.30 C ATOM 293 C GLN A 19 2.871 -4.210 -21.476 1.00 25.20 C ATOM 294 O GLN A 19 1.958 -4.693 -20.806 1.00 3.30 O ATOM 295 CB GLN A 19 2.408 -3.223 -23.727 1.00 53.11 C ATOM 296 CG GLN A 19 2.405 -1.953 -22.891 1.00 60.13 C ATOM 297 CD GLN A 19 1.846 -0.761 -23.643 1.00 34.14 C ATOM 298 OE1 GLN A 19 0.675 -0.410 -23.490 1.00 61.22 O ATOM 299 NE2 GLN A 19 2.681 -0.131 -24.460 1.00 1.21 N ATOM 0 H GLN A 19 1.766 -6.132 -22.575 1.00 73.12 H new ATOM 0 HA GLN A 19 3.987 -4.602 -23.256 1.00 44.30 H new ATOM 0 HB2 GLN A 19 3.012 -3.059 -24.620 1.00 53.11 H new ATOM 0 HB3 GLN A 19 1.392 -3.429 -24.063 1.00 53.11 H new ATOM 0 HG2 GLN A 19 1.816 -2.118 -21.989 1.00 60.13 H new ATOM 0 HG3 GLN A 19 3.423 -1.731 -22.571 1.00 60.13 H new ATOM 0 HE21 GLN A 19 3.643 -0.456 -24.556 1.00 1.21 H new ATOM 0 HE22 GLN A 19 2.361 0.678 -24.992 1.00 1.21 H new ATOM 308 N ARG A 20 3.839 -3.466 -20.951 1.00 24.21 N ATOM 309 CA ARG A 20 3.886 -3.168 -19.524 1.00 75.35 C ATOM 310 C ARG A 20 3.749 -1.669 -19.278 1.00 14.34 C ATOM 311 O ARG A 20 4.457 -0.862 -19.881 1.00 20.33 O ATOM 312 CB ARG A 20 5.194 -3.679 -18.917 1.00 54.42 C ATOM 313 CG ARG A 20 6.067 -2.577 -18.339 1.00 31.34 C ATOM 314 CD ARG A 20 7.278 -3.148 -17.617 1.00 41.24 C ATOM 315 NE ARG A 20 8.496 -3.027 -18.414 1.00 4.34 N ATOM 316 CZ ARG A 20 9.178 -1.894 -18.547 1.00 32.22 C ATOM 317 NH1 ARG A 20 8.762 -0.791 -17.939 1.00 63.44 N ATOM 318 NH2 ARG A 20 10.278 -1.864 -19.289 1.00 14.45 N ATOM 0 H ARG A 20 4.601 -3.058 -21.492 1.00 24.21 H new ATOM 0 HA ARG A 20 3.049 -3.675 -19.044 1.00 75.35 H new ATOM 0 HB2 ARG A 20 4.964 -4.399 -18.131 1.00 54.42 H new ATOM 0 HB3 ARG A 20 5.756 -4.213 -19.683 1.00 54.42 H new ATOM 0 HG2 ARG A 20 6.398 -1.915 -19.140 1.00 31.34 H new ATOM 0 HG3 ARG A 20 5.481 -1.972 -17.647 1.00 31.34 H new ATOM 0 HD2 ARG A 20 7.412 -2.629 -16.668 1.00 41.24 H new ATOM 0 HD3 ARG A 20 7.100 -4.198 -17.384 1.00 41.24 H new ATOM 0 HE ARG A 20 8.842 -3.857 -18.895 1.00 4.34 H new ATOM 0 HH11 ARG A 20 7.917 -0.811 -17.368 1.00 63.44 H new ATOM 0 HH12 ARG A 20 9.287 0.077 -18.042 1.00 63.44 H new ATOM 0 HH21 ARG A 20 10.600 -2.711 -19.758 1.00 14.45 H new ATOM 0 HH22 ARG A 20 10.801 -0.994 -19.391 1.00 14.45 H new ATOM 332 N PHE A 21 2.832 -1.302 -18.387 1.00 65.14 N ATOM 333 CA PHE A 21 2.601 0.100 -18.062 1.00 3.43 C ATOM 334 C PHE A 21 3.430 0.521 -16.851 1.00 54.33 C ATOM 335 O PHE A 21 3.504 1.704 -16.519 1.00 64.34 O ATOM 336 CB PHE A 21 1.116 0.344 -17.787 1.00 71.10 C ATOM 337 CG PHE A 21 0.231 0.038 -18.962 1.00 1.54 C ATOM 338 CD1 PHE A 21 0.490 -1.052 -19.776 1.00 22.21 C ATOM 339 CD2 PHE A 21 -0.859 0.842 -19.252 1.00 15.41 C ATOM 340 CE1 PHE A 21 -0.322 -1.336 -20.857 1.00 73.45 C ATOM 341 CE2 PHE A 21 -1.676 0.563 -20.332 1.00 24.03 C ATOM 342 CZ PHE A 21 -1.406 -0.527 -21.136 1.00 50.12 C ATOM 0 H PHE A 21 2.238 -1.956 -17.878 1.00 65.14 H new ATOM 0 HA PHE A 21 2.908 0.701 -18.918 1.00 3.43 H new ATOM 0 HB2 PHE A 21 0.806 -0.268 -16.940 1.00 71.10 H new ATOM 0 HB3 PHE A 21 0.975 1.385 -17.497 1.00 71.10 H new ATOM 0 HD1 PHE A 21 1.337 -1.688 -19.563 1.00 22.21 H new ATOM 0 HD2 PHE A 21 -1.073 1.697 -18.627 1.00 15.41 H new ATOM 0 HE1 PHE A 21 -0.109 -2.190 -21.483 1.00 73.45 H new ATOM 0 HE2 PHE A 21 -2.524 1.196 -20.547 1.00 24.03 H new ATOM 0 HZ PHE A 21 -2.041 -0.746 -21.981 1.00 50.12 H new