USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 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=-0.032) USER MOD Single : A 15 THR OG1 : rot -10:sc= 1.13 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= 1.31 F(o=-0.67,f=1.3) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.982 -4.476 -11.507 1.00 20.01 N ATOM 94 CA PRO A 7 5.140 -3.582 -12.307 1.00 50.12 C ATOM 95 C PRO A 7 3.909 -4.289 -12.864 1.00 11.04 C ATOM 96 O PRO A 7 3.691 -5.472 -12.603 1.00 35.42 O ATOM 97 CB PRO A 7 6.066 -3.146 -13.445 1.00 65.41 C ATOM 98 CG PRO A 7 7.063 -4.247 -13.565 1.00 21.23 C ATOM 99 CD PRO A 7 7.260 -4.781 -12.173 1.00 14.24 C ATOM 0 HA PRO A 7 4.749 -2.754 -11.716 1.00 50.12 H new ATOM 0 HB2 PRO A 7 5.514 -3.009 -14.375 1.00 65.41 H new ATOM 0 HB3 PRO A 7 6.550 -2.196 -13.219 1.00 65.41 H new ATOM 0 HG2 PRO A 7 6.703 -5.028 -14.235 1.00 21.23 H new ATOM 0 HG3 PRO A 7 8.002 -3.880 -13.979 1.00 21.23 H new ATOM 0 HD2 PRO A 7 7.465 -5.852 -12.178 1.00 14.24 H new ATOM 0 HD3 PRO A 7 8.099 -4.298 -11.672 1.00 14.24 H new ATOM 107 N ILE A 8 3.108 -3.557 -13.631 1.00 23.10 N ATOM 108 CA ILE A 8 1.900 -4.116 -14.225 1.00 41.41 C ATOM 109 C ILE A 8 2.014 -4.180 -15.744 1.00 60.44 C ATOM 110 O ILE A 8 2.247 -3.167 -16.403 1.00 44.41 O ATOM 111 CB ILE A 8 0.655 -3.291 -13.850 1.00 11.34 C ATOM 112 CG1 ILE A 8 0.991 -1.798 -13.832 1.00 24.25 C ATOM 113 CG2 ILE A 8 0.114 -3.734 -12.499 1.00 12.35 C ATOM 114 CD1 ILE A 8 -0.197 -0.907 -14.118 1.00 60.42 C ATOM 0 H ILE A 8 3.274 -2.576 -13.856 1.00 23.10 H new ATOM 0 HA ILE A 8 1.791 -5.125 -13.828 1.00 41.41 H new ATOM 0 HB ILE A 8 -0.115 -3.461 -14.602 1.00 11.34 H new ATOM 0 HG12 ILE A 8 1.403 -1.538 -12.857 1.00 24.25 H new ATOM 0 HG13 ILE A 8 1.769 -1.600 -14.569 1.00 24.25 H new ATOM 0 HG21 ILE A 8 -0.766 -3.142 -12.247 1.00 12.35 H new ATOM 0 HG22 ILE A 8 -0.159 -4.788 -12.544 1.00 12.35 H new ATOM 0 HG23 ILE A 8 0.879 -3.590 -11.736 1.00 12.35 H new ATOM 0 HD11 ILE A 8 0.116 0.137 -14.089 1.00 60.42 H new ATOM 0 HD12 ILE A 8 -0.596 -1.139 -15.105 1.00 60.42 H new ATOM 0 HD13 ILE A 8 -0.968 -1.076 -13.366 1.00 60.42 H new ATOM 126 N ILE A 9 1.846 -5.378 -16.294 1.00 61.41 N ATOM 127 CA ILE A 9 1.927 -5.575 -17.736 1.00 41.32 C ATOM 128 C ILE A 9 0.847 -6.535 -18.222 1.00 31.33 C ATOM 129 O ILE A 9 0.553 -7.537 -17.569 1.00 22.01 O ATOM 130 CB ILE A 9 3.306 -6.118 -18.154 1.00 5.42 C ATOM 131 CG1 ILE A 9 3.167 -7.516 -18.759 1.00 34.03 C ATOM 132 CG2 ILE A 9 4.249 -6.143 -16.960 1.00 43.21 C ATOM 133 CD1 ILE A 9 2.689 -7.509 -20.194 1.00 11.50 C ATOM 0 H ILE A 9 1.653 -6.227 -15.763 1.00 61.41 H new ATOM 0 HA ILE A 9 1.775 -4.598 -18.196 1.00 41.32 H new ATOM 0 HB ILE A 9 3.726 -5.456 -18.911 1.00 5.42 H new ATOM 0 HG12 ILE A 9 4.131 -8.022 -18.708 1.00 34.03 H new ATOM 0 HG13 ILE A 9 2.470 -8.097 -18.155 1.00 34.03 H new ATOM 0 HG21 ILE A 9 5.220 -6.529 -17.271 1.00 43.21 H new ATOM 0 HG22 ILE A 9 4.369 -5.132 -16.570 1.00 43.21 H new ATOM 0 HG23 ILE A 9 3.835 -6.785 -16.183 1.00 43.21 H new ATOM 0 HD11 ILE A 9 2.614 -8.534 -20.557 1.00 11.50 H new ATOM 0 HD12 ILE A 9 1.711 -7.032 -20.249 1.00 11.50 H new ATOM 0 HD13 ILE A 9 3.398 -6.956 -20.811 1.00 11.50 H new ATOM 145 N TYR A 10 0.260 -6.224 -19.372 1.00 20.10 N ATOM 146 CA TYR A 10 -0.788 -7.059 -19.946 1.00 35.34 C ATOM 147 C TYR A 10 -0.325 -7.694 -21.253 1.00 51.13 C ATOM 148 O TYR A 10 0.503 -7.132 -21.971 1.00 54.11 O ATOM 149 CB TYR A 10 -2.053 -6.233 -20.187 1.00 20.03 C ATOM 150 CG TYR A 10 -2.097 -5.577 -21.548 1.00 52.03 C ATOM 151 CD1 TYR A 10 -2.778 -6.170 -22.605 1.00 4.11 C ATOM 152 CD2 TYR A 10 -1.458 -4.365 -21.779 1.00 21.24 C ATOM 153 CE1 TYR A 10 -2.820 -5.575 -23.851 1.00 12.42 C ATOM 154 CE2 TYR A 10 -1.496 -3.762 -23.021 1.00 35.02 C ATOM 155 CZ TYR A 10 -2.179 -4.371 -24.054 1.00 4.44 C ATOM 156 OH TYR A 10 -2.218 -3.774 -25.293 1.00 11.31 O ATOM 0 H TYR A 10 0.492 -5.399 -19.925 1.00 20.10 H new ATOM 0 HA TYR A 10 -1.012 -7.855 -19.236 1.00 35.34 H new ATOM 0 HB2 TYR A 10 -2.925 -6.878 -20.075 1.00 20.03 H new ATOM 0 HB3 TYR A 10 -2.126 -5.463 -19.419 1.00 20.03 H new ATOM 0 HD1 TYR A 10 -3.283 -7.112 -22.449 1.00 4.11 H new ATOM 0 HD2 TYR A 10 -0.922 -3.886 -20.973 1.00 21.24 H new ATOM 0 HE1 TYR A 10 -3.352 -6.050 -24.662 1.00 12.42 H new ATOM 0 HE2 TYR A 10 -0.994 -2.819 -23.183 1.00 35.02 H new ATOM 0 HH TYR A 10 -1.718 -2.932 -25.266 1.00 11.31 H new ATOM 166 N CYS A 11 -0.866 -8.869 -21.557 1.00 23.20 N ATOM 167 CA CYS A 11 -0.510 -9.583 -22.778 1.00 1.35 C ATOM 168 C CYS A 11 -1.693 -10.394 -23.298 1.00 22.33 C ATOM 169 O CYS A 11 -2.249 -11.227 -22.583 1.00 72.14 O ATOM 170 CB CYS A 11 0.684 -10.505 -22.524 1.00 72.51 C ATOM 171 SG CYS A 11 1.507 -11.089 -24.041 1.00 23.34 S ATOM 0 H CYS A 11 -1.553 -9.347 -20.974 1.00 23.20 H new ATOM 0 HA CYS A 11 -0.237 -8.847 -23.534 1.00 1.35 H new ATOM 0 HB2 CYS A 11 1.412 -9.978 -21.908 1.00 72.51 H new ATOM 0 HB3 CYS A 11 0.347 -11.369 -21.950 1.00 72.51 H new ATOM 176 N ASN A 12 -2.071 -10.144 -24.547 1.00 60.51 N ATOM 177 CA ASN A 12 -3.188 -10.851 -25.163 1.00 62.55 C ATOM 178 C ASN A 12 -2.714 -11.689 -26.348 1.00 35.04 C ATOM 179 O ASN A 12 -2.755 -11.241 -27.493 1.00 45.35 O ATOM 180 CB ASN A 12 -4.257 -9.858 -25.622 1.00 42.42 C ATOM 181 CG ASN A 12 -5.501 -9.906 -24.756 1.00 43.40 C ATOM 182 OD1 ASN A 12 -6.164 -10.938 -24.659 1.00 64.42 O ATOM 183 ND2 ASN A 12 -5.823 -8.785 -24.121 1.00 51.44 N ATOM 0 H ASN A 12 -1.621 -9.458 -25.152 1.00 60.51 H new ATOM 0 HA ASN A 12 -3.619 -11.519 -24.417 1.00 62.55 H new ATOM 0 HB2 ASN A 12 -3.844 -8.850 -25.604 1.00 42.42 H new ATOM 0 HB3 ASN A 12 -4.529 -10.073 -26.656 1.00 42.42 H new ATOM 0 HD21 ASN A 12 -6.649 -8.757 -23.524 1.00 51.44 H new ATOM 0 HD22 ASN A 12 -5.244 -7.952 -24.231 1.00 51.44 H new ATOM 190 N ARG A 13 -2.267 -12.908 -26.062 1.00 52.53 N ATOM 191 CA ARG A 13 -1.786 -13.808 -27.103 1.00 42.21 C ATOM 192 C ARG A 13 -2.892 -14.121 -28.106 1.00 14.40 C ATOM 193 O ARG A 13 -2.630 -14.629 -29.196 1.00 51.33 O ATOM 194 CB ARG A 13 -1.263 -15.105 -26.483 1.00 41.03 C ATOM 195 CG ARG A 13 -2.359 -15.999 -25.927 1.00 61.43 C ATOM 196 CD ARG A 13 -1.797 -17.040 -24.971 1.00 72.13 C ATOM 197 NE ARG A 13 -1.404 -18.264 -25.664 1.00 44.12 N ATOM 198 CZ ARG A 13 -0.999 -19.364 -25.040 1.00 21.32 C ATOM 199 NH1 ARG A 13 -0.935 -19.394 -23.716 1.00 14.22 N ATOM 200 NH2 ARG A 13 -0.657 -20.438 -25.740 1.00 33.40 N ATOM 0 H ARG A 13 -2.228 -13.294 -25.119 1.00 52.53 H new ATOM 0 HA ARG A 13 -0.972 -13.311 -27.630 1.00 42.21 H new ATOM 0 HB2 ARG A 13 -0.702 -15.658 -27.237 1.00 41.03 H new ATOM 0 HB3 ARG A 13 -0.565 -14.860 -25.683 1.00 41.03 H new ATOM 0 HG2 ARG A 13 -3.099 -15.390 -25.409 1.00 61.43 H new ATOM 0 HG3 ARG A 13 -2.875 -16.498 -26.748 1.00 61.43 H new ATOM 0 HD2 ARG A 13 -0.934 -16.625 -24.450 1.00 72.13 H new ATOM 0 HD3 ARG A 13 -2.544 -17.276 -24.213 1.00 72.13 H new ATOM 0 HE ARG A 13 -1.443 -18.275 -26.683 1.00 44.12 H new ATOM 0 HH11 ARG A 13 -1.197 -18.571 -23.174 1.00 14.22 H new ATOM 0 HH12 ARG A 13 -0.624 -20.240 -23.240 1.00 14.22 H new ATOM 0 HH21 ARG A 13 -0.705 -20.419 -26.759 1.00 33.40 H new ATOM 0 HH22 ARG A 13 -0.346 -21.282 -25.259 1.00 33.40 H new ATOM 214 N ARG A 14 -4.129 -13.814 -27.729 1.00 74.11 N ATOM 215 CA ARG A 14 -5.276 -14.064 -28.594 1.00 62.14 C ATOM 216 C ARG A 14 -5.292 -13.092 -29.770 1.00 42.41 C ATOM 217 O ARG A 14 -5.740 -13.432 -30.866 1.00 2.42 O ATOM 218 CB ARG A 14 -6.578 -13.942 -27.800 1.00 65.11 C ATOM 219 CG ARG A 14 -6.668 -14.905 -26.628 1.00 31.14 C ATOM 220 CD ARG A 14 -6.874 -16.337 -27.097 1.00 44.22 C ATOM 221 NE ARG A 14 -8.224 -16.817 -26.815 1.00 42.24 N ATOM 222 CZ ARG A 14 -8.637 -17.182 -25.607 1.00 24.12 C ATOM 223 NH1 ARG A 14 -7.808 -17.122 -24.573 1.00 51.14 N ATOM 224 NH2 ARG A 14 -9.881 -17.608 -25.430 1.00 23.20 N ATOM 0 H ARG A 14 -4.363 -13.392 -26.830 1.00 74.11 H new ATOM 0 HA ARG A 14 -5.190 -15.078 -28.984 1.00 62.14 H new ATOM 0 HB2 ARG A 14 -6.673 -12.921 -27.429 1.00 65.11 H new ATOM 0 HB3 ARG A 14 -7.420 -14.118 -28.470 1.00 65.11 H new ATOM 0 HG2 ARG A 14 -5.756 -14.843 -26.034 1.00 31.14 H new ATOM 0 HG3 ARG A 14 -7.492 -14.612 -25.978 1.00 31.14 H new ATOM 0 HD2 ARG A 14 -6.684 -16.398 -28.169 1.00 44.22 H new ATOM 0 HD3 ARG A 14 -6.149 -16.987 -26.607 1.00 44.22 H new ATOM 0 HE ARG A 14 -8.886 -16.875 -27.589 1.00 42.24 H new ATOM 0 HH11 ARG A 14 -6.851 -16.795 -24.705 1.00 51.14 H new ATOM 0 HH12 ARG A 14 -8.128 -17.403 -23.646 1.00 51.14 H new ATOM 0 HH21 ARG A 14 -10.521 -17.655 -26.222 1.00 23.20 H new ATOM 0 HH22 ARG A 14 -10.197 -17.888 -24.501 1.00 23.20 H new ATOM 238 N THR A 15 -4.800 -11.879 -29.535 1.00 53.22 N ATOM 239 CA THR A 15 -4.760 -10.856 -30.573 1.00 65.51 C ATOM 240 C THR A 15 -3.341 -10.337 -30.777 1.00 52.42 C ATOM 241 O THR A 15 -3.122 -9.374 -31.512 1.00 30.33 O ATOM 242 CB THR A 15 -5.684 -9.673 -30.232 1.00 50.50 C ATOM 243 OG1 THR A 15 -5.546 -8.643 -31.218 1.00 20.30 O ATOM 244 CG2 THR A 15 -5.359 -9.111 -28.856 1.00 43.22 C ATOM 0 H THR A 15 -4.424 -11.581 -28.635 1.00 53.22 H new ATOM 0 HA THR A 15 -5.109 -11.325 -31.493 1.00 65.51 H new ATOM 0 HB THR A 15 -6.712 -10.034 -30.226 1.00 50.50 H new ATOM 0 HG1 THR A 15 -4.783 -8.846 -31.799 1.00 20.30 H new ATOM 0 HG21 THR A 15 -6.025 -8.276 -28.637 1.00 43.22 H new ATOM 0 HG22 THR A 15 -5.493 -9.889 -28.104 1.00 43.22 H new ATOM 0 HG23 THR A 15 -4.326 -8.765 -28.839 1.00 43.22 H new ATOM 252 N GLY A 16 -2.380 -10.980 -30.122 1.00 64.44 N ATOM 253 CA GLY A 16 -0.994 -10.568 -30.246 1.00 64.42 C ATOM 254 C GLY A 16 -0.784 -9.116 -29.865 1.00 72.33 C ATOM 255 O GLY A 16 -0.458 -8.285 -30.713 1.00 14.33 O ATOM 0 H GLY A 16 -2.536 -11.779 -29.508 1.00 64.44 H new ATOM 0 HA2 GLY A 16 -0.372 -11.200 -29.612 1.00 64.42 H new ATOM 0 HA3 GLY A 16 -0.663 -10.722 -31.273 1.00 64.42 H new ATOM 259 N LYS A 17 -0.973 -8.809 -28.587 1.00 10.45 N ATOM 260 CA LYS A 17 -0.804 -7.447 -28.094 1.00 5.14 C ATOM 261 C LYS A 17 -0.459 -7.445 -26.608 1.00 22.13 C ATOM 262 O LYS A 17 -1.264 -7.858 -25.773 1.00 21.43 O ATOM 263 CB LYS A 17 -2.077 -6.633 -28.333 1.00 74.45 C ATOM 264 CG LYS A 17 -2.290 -6.250 -29.788 1.00 24.41 C ATOM 265 CD LYS A 17 -3.511 -5.363 -29.958 1.00 73.23 C ATOM 266 CE LYS A 17 -3.456 -4.583 -31.263 1.00 31.12 C ATOM 267 NZ LYS A 17 -3.503 -3.113 -31.032 1.00 53.42 N ATOM 0 H LYS A 17 -1.244 -9.485 -27.873 1.00 10.45 H new ATOM 0 HA LYS A 17 0.020 -6.990 -28.642 1.00 5.14 H new ATOM 0 HB2 LYS A 17 -2.936 -7.208 -27.988 1.00 74.45 H new ATOM 0 HB3 LYS A 17 -2.037 -5.726 -27.729 1.00 74.45 H new ATOM 0 HG2 LYS A 17 -1.407 -5.731 -30.161 1.00 24.41 H new ATOM 0 HG3 LYS A 17 -2.408 -7.152 -30.389 1.00 24.41 H new ATOM 0 HD2 LYS A 17 -4.413 -5.975 -29.937 1.00 73.23 H new ATOM 0 HD3 LYS A 17 -3.577 -4.669 -29.120 1.00 73.23 H new ATOM 0 HE2 LYS A 17 -2.542 -4.837 -31.800 1.00 31.12 H new ATOM 0 HE3 LYS A 17 -4.291 -4.878 -31.898 1.00 31.12 H new ATOM 0 HZ1 LYS A 17 -3.463 -2.617 -31.945 1.00 53.42 H new ATOM 0 HZ2 LYS A 17 -4.387 -2.867 -30.542 1.00 53.42 H new ATOM 0 HZ3 LYS A 17 -2.692 -2.827 -30.447 1.00 53.42 H new ATOM 281 N CYS A 18 0.742 -6.976 -26.284 1.00 73.31 N ATOM 282 CA CYS A 18 1.193 -6.919 -24.899 1.00 30.30 C ATOM 283 C CYS A 18 1.896 -5.596 -24.610 1.00 31.11 C ATOM 284 O CYS A 18 2.302 -4.885 -25.528 1.00 43.13 O ATOM 285 CB CYS A 18 2.136 -8.086 -24.599 1.00 71.45 C ATOM 286 SG CYS A 18 1.651 -9.655 -25.388 1.00 34.54 S ATOM 0 H CYS A 18 1.420 -6.630 -26.963 1.00 73.31 H new ATOM 0 HA CYS A 18 0.317 -6.993 -24.255 1.00 30.30 H new ATOM 0 HB2 CYS A 18 3.141 -7.821 -24.928 1.00 71.45 H new ATOM 0 HB3 CYS A 18 2.183 -8.233 -23.520 1.00 71.45 H new ATOM 291 N GLN A 19 2.035 -5.274 -23.328 1.00 30.01 N ATOM 292 CA GLN A 19 2.688 -4.036 -22.918 1.00 62.52 C ATOM 293 C GLN A 19 2.690 -3.899 -21.399 1.00 65.23 C ATOM 294 O GLN A 19 1.873 -4.509 -20.710 1.00 53.10 O ATOM 295 CB GLN A 19 1.988 -2.832 -23.550 1.00 61.10 C ATOM 296 CG GLN A 19 1.913 -1.622 -22.633 1.00 43.11 C ATOM 297 CD GLN A 19 1.194 -0.450 -23.271 1.00 45.34 C ATOM 298 OE1 GLN A 19 1.624 -0.073 -24.470 1.00 12.32 O flip ATOM 299 NE2 GLN A 19 0.263 0.111 -22.694 1.00 5.42 N flip ATOM 0 H GLN A 19 1.704 -5.853 -22.556 1.00 30.01 H new ATOM 0 HA GLN A 19 3.722 -4.068 -23.263 1.00 62.52 H new ATOM 0 HB2 GLN A 19 2.515 -2.554 -24.463 1.00 61.10 H new ATOM 0 HB3 GLN A 19 0.978 -3.121 -23.840 1.00 61.10 H new ATOM 0 HG2 GLN A 19 1.400 -1.900 -21.712 1.00 43.11 H new ATOM 0 HG3 GLN A 19 2.922 -1.317 -22.357 1.00 43.11 H new ATOM 0 HE21 GLN A 19 -0.035 -0.212 -21.773 1.00 5.42 H new ATOM 0 HE22 GLN A 19 -0.211 0.899 -23.136 1.00 5.42 H new ATOM 308 N ARG A 20 3.615 -3.095 -20.884 1.00 72.12 N ATOM 309 CA ARG A 20 3.724 -2.879 -19.447 1.00 23.25 C ATOM 310 C ARG A 20 3.450 -1.420 -19.093 1.00 62.24 C ATOM 311 O ARG A 20 4.033 -0.508 -19.681 1.00 32.42 O ATOM 312 CB ARG A 20 5.115 -3.282 -18.953 1.00 43.23 C ATOM 313 CG ARG A 20 5.907 -2.130 -18.357 1.00 1.42 C ATOM 314 CD ARG A 20 7.216 -2.609 -17.750 1.00 3.24 C ATOM 315 NE ARG A 20 8.376 -2.081 -18.463 1.00 2.53 N ATOM 316 CZ ARG A 20 9.626 -2.455 -18.213 1.00 72.40 C ATOM 317 NH1 ARG A 20 9.876 -3.356 -17.273 1.00 71.51 N ATOM 318 NH2 ARG A 20 10.628 -1.929 -18.905 1.00 24.13 N ATOM 0 H ARG A 20 4.299 -2.583 -21.441 1.00 72.12 H new ATOM 0 HA ARG A 20 2.976 -3.501 -18.954 1.00 23.25 H new ATOM 0 HB2 ARG A 20 5.012 -4.067 -18.204 1.00 43.23 H new ATOM 0 HB3 ARG A 20 5.678 -3.707 -19.784 1.00 43.23 H new ATOM 0 HG2 ARG A 20 6.113 -1.390 -19.130 1.00 1.42 H new ATOM 0 HG3 ARG A 20 5.310 -1.634 -17.592 1.00 1.42 H new ATOM 0 HD2 ARG A 20 7.264 -2.304 -16.705 1.00 3.24 H new ATOM 0 HD3 ARG A 20 7.246 -3.698 -17.766 1.00 3.24 H new ATOM 0 HE ARG A 20 8.218 -1.387 -19.193 1.00 2.53 H new ATOM 0 HH11 ARG A 20 9.108 -3.764 -16.740 1.00 71.51 H new ATOM 0 HH12 ARG A 20 10.837 -3.642 -17.083 1.00 71.51 H new ATOM 0 HH21 ARG A 20 10.439 -1.237 -19.630 1.00 24.13 H new ATOM 0 HH22 ARG A 20 11.587 -2.217 -18.712 1.00 24.13 H new ATOM 332 N PHE A 21 2.559 -1.207 -18.131 1.00 24.14 N ATOM 333 CA PHE A 21 2.207 0.141 -17.700 1.00 73.31 C ATOM 334 C PHE A 21 3.065 0.575 -16.516 1.00 11.53 C ATOM 335 O PHE A 21 3.414 1.748 -16.388 1.00 2.25 O ATOM 336 CB PHE A 21 0.725 0.207 -17.323 1.00 4.24 C ATOM 337 CG PHE A 21 -0.199 -0.121 -18.460 1.00 45.25 C ATOM 338 CD1 PHE A 21 -1.384 0.575 -18.630 1.00 53.52 C ATOM 339 CD2 PHE A 21 0.119 -1.126 -19.360 1.00 54.31 C ATOM 340 CE1 PHE A 21 -2.237 0.277 -19.677 1.00 24.55 C ATOM 341 CE2 PHE A 21 -0.729 -1.429 -20.408 1.00 55.24 C ATOM 342 CZ PHE A 21 -1.909 -0.728 -20.566 1.00 51.32 C ATOM 0 H PHE A 21 2.067 -1.950 -17.635 1.00 24.14 H new ATOM 0 HA PHE A 21 2.395 0.822 -18.530 1.00 73.31 H new ATOM 0 HB2 PHE A 21 0.536 -0.484 -16.501 1.00 4.24 H new ATOM 0 HB3 PHE A 21 0.496 1.208 -16.957 1.00 4.24 H new ATOM 0 HD1 PHE A 21 -1.645 1.360 -17.936 1.00 53.52 H new ATOM 0 HD2 PHE A 21 1.039 -1.678 -19.241 1.00 54.31 H new ATOM 0 HE1 PHE A 21 -3.157 0.829 -19.799 1.00 24.55 H new ATOM 0 HE2 PHE A 21 -0.469 -2.214 -21.103 1.00 55.24 H new ATOM 0 HZ PHE A 21 -2.574 -0.965 -21.383 1.00 51.32 H new