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=-0.069) USER MOD Single : A 15 THR OG1 : rot -9:sc= 1.13 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=-0.58) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 6.403 -4.297 -11.610 1.00 2.44 N ATOM 94 CA PRO A 7 5.526 -3.419 -12.390 1.00 40.21 C ATOM 95 C PRO A 7 4.285 -4.144 -12.899 1.00 14.52 C ATOM 96 O PRO A 7 4.091 -5.329 -12.626 1.00 11.42 O ATOM 97 CB PRO A 7 6.410 -2.985 -13.562 1.00 70.21 C ATOM 98 CG PRO A 7 7.413 -4.077 -13.704 1.00 64.21 C ATOM 99 CD PRO A 7 7.661 -4.595 -12.314 1.00 62.13 C ATOM 0 HA PRO A 7 5.146 -2.589 -11.795 1.00 40.21 H new ATOM 0 HB2 PRO A 7 5.826 -2.863 -14.474 1.00 70.21 H new ATOM 0 HB3 PRO A 7 6.892 -2.028 -13.361 1.00 70.21 H new ATOM 0 HG2 PRO A 7 7.039 -4.868 -14.354 1.00 64.21 H new ATOM 0 HG3 PRO A 7 8.334 -3.705 -14.152 1.00 64.21 H new ATOM 0 HD2 PRO A 7 7.877 -5.663 -12.316 1.00 62.13 H new ATOM 0 HD3 PRO A 7 8.511 -4.099 -11.846 1.00 62.13 H new ATOM 107 N ILE A 8 3.447 -3.425 -13.639 1.00 44.11 N ATOM 108 CA ILE A 8 2.226 -4.001 -14.187 1.00 33.01 C ATOM 109 C ILE A 8 2.287 -4.074 -15.709 1.00 34.02 C ATOM 110 O ILE A 8 2.497 -3.064 -16.381 1.00 14.33 O ATOM 111 CB ILE A 8 0.985 -3.188 -13.772 1.00 71.24 C ATOM 112 CG1 ILE A 8 1.298 -1.691 -13.797 1.00 53.42 C ATOM 113 CG2 ILE A 8 0.511 -3.613 -12.391 1.00 12.14 C ATOM 114 CD1 ILE A 8 0.099 -0.818 -13.497 1.00 41.02 C ATOM 0 H ILE A 8 3.592 -2.443 -13.872 1.00 44.11 H new ATOM 0 HA ILE A 8 2.143 -5.009 -13.781 1.00 33.01 H new ATOM 0 HB ILE A 8 0.185 -3.385 -14.485 1.00 71.24 H new ATOM 0 HG12 ILE A 8 2.082 -1.480 -13.070 1.00 53.42 H new ATOM 0 HG13 ILE A 8 1.693 -1.427 -14.778 1.00 53.42 H new ATOM 0 HG21 ILE A 8 -0.366 -3.030 -12.112 1.00 12.14 H new ATOM 0 HG22 ILE A 8 0.253 -4.672 -12.405 1.00 12.14 H new ATOM 0 HG23 ILE A 8 1.306 -3.443 -11.665 1.00 12.14 H new ATOM 0 HD11 ILE A 8 0.395 0.231 -13.532 1.00 41.02 H new ATOM 0 HD12 ILE A 8 -0.679 -1.001 -14.239 1.00 41.02 H new ATOM 0 HD13 ILE A 8 -0.284 -1.054 -12.504 1.00 41.02 H new ATOM 126 N ILE A 9 2.100 -5.275 -16.246 1.00 11.11 N ATOM 127 CA ILE A 9 2.131 -5.479 -17.689 1.00 33.02 C ATOM 128 C ILE A 9 1.009 -6.409 -18.136 1.00 74.54 C ATOM 129 O ILE A 9 0.744 -7.430 -17.501 1.00 71.41 O ATOM 130 CB ILE A 9 3.480 -6.064 -18.146 1.00 42.41 C ATOM 131 CG1 ILE A 9 3.259 -7.351 -18.943 1.00 4.11 C ATOM 132 CG2 ILE A 9 4.378 -6.324 -16.946 1.00 62.40 C ATOM 133 CD1 ILE A 9 2.756 -7.112 -20.349 1.00 61.23 C ATOM 0 H ILE A 9 1.926 -6.121 -15.704 1.00 11.11 H new ATOM 0 HA ILE A 9 1.994 -4.500 -18.149 1.00 33.02 H new ATOM 0 HB ILE A 9 3.973 -5.339 -18.793 1.00 42.41 H new ATOM 0 HG12 ILE A 9 4.197 -7.905 -18.990 1.00 4.11 H new ATOM 0 HG13 ILE A 9 2.544 -7.979 -18.412 1.00 4.11 H new ATOM 0 HG21 ILE A 9 5.328 -6.737 -17.285 1.00 62.40 H new ATOM 0 HG22 ILE A 9 4.558 -5.388 -16.417 1.00 62.40 H new ATOM 0 HG23 ILE A 9 3.893 -7.033 -16.275 1.00 62.40 H new ATOM 0 HD11 ILE A 9 2.622 -8.068 -20.855 1.00 61.23 H new ATOM 0 HD12 ILE A 9 1.802 -6.585 -20.310 1.00 61.23 H new ATOM 0 HD13 ILE A 9 3.481 -6.510 -20.897 1.00 61.23 H new ATOM 145 N TYR A 10 0.353 -6.051 -19.235 1.00 22.02 N ATOM 146 CA TYR A 10 -0.741 -6.853 -19.768 1.00 32.40 C ATOM 147 C TYR A 10 -0.383 -7.421 -21.138 1.00 55.12 C ATOM 148 O TYR A 10 0.388 -6.823 -21.889 1.00 24.32 O ATOM 149 CB TYR A 10 -2.016 -6.013 -19.868 1.00 65.35 C ATOM 150 CG TYR A 10 -2.181 -5.321 -21.202 1.00 44.24 C ATOM 151 CD1 TYR A 10 -2.981 -5.869 -22.197 1.00 41.03 C ATOM 152 CD2 TYR A 10 -1.536 -4.119 -21.468 1.00 62.24 C ATOM 153 CE1 TYR A 10 -3.134 -5.240 -23.418 1.00 33.30 C ATOM 154 CE2 TYR A 10 -1.685 -3.483 -22.685 1.00 44.14 C ATOM 155 CZ TYR A 10 -2.485 -4.047 -23.657 1.00 25.40 C ATOM 156 OH TYR A 10 -2.634 -3.417 -24.871 1.00 71.31 O ATOM 0 H TYR A 10 0.561 -5.210 -19.774 1.00 22.02 H new ATOM 0 HA TYR A 10 -0.915 -7.684 -19.085 1.00 32.40 H new ATOM 0 HB2 TYR A 10 -2.879 -6.655 -19.692 1.00 65.35 H new ATOM 0 HB3 TYR A 10 -2.010 -5.263 -19.077 1.00 65.35 H new ATOM 0 HD1 TYR A 10 -3.492 -6.802 -22.013 1.00 41.03 H new ATOM 0 HD2 TYR A 10 -0.908 -3.675 -20.710 1.00 62.24 H new ATOM 0 HE1 TYR A 10 -3.759 -5.681 -24.181 1.00 33.30 H new ATOM 0 HE2 TYR A 10 -1.178 -2.549 -22.875 1.00 44.14 H new ATOM 0 HH TYR A 10 -2.111 -2.588 -24.876 1.00 71.31 H new ATOM 166 N CYS A 11 -0.951 -8.579 -21.458 1.00 61.11 N ATOM 167 CA CYS A 11 -0.694 -9.230 -22.737 1.00 41.32 C ATOM 168 C CYS A 11 -1.933 -9.974 -23.227 1.00 65.23 C ATOM 169 O CYS A 11 -2.539 -10.747 -22.486 1.00 44.32 O ATOM 170 CB CYS A 11 0.482 -10.200 -22.612 1.00 70.52 C ATOM 171 SG CYS A 11 1.141 -10.780 -24.209 1.00 35.13 S ATOM 0 H CYS A 11 -1.593 -9.086 -20.849 1.00 61.11 H new ATOM 0 HA CYS A 11 -0.444 -8.459 -23.465 1.00 41.32 H new ATOM 0 HB2 CYS A 11 1.283 -9.713 -22.056 1.00 70.52 H new ATOM 0 HB3 CYS A 11 0.166 -11.063 -22.026 1.00 70.52 H new ATOM 176 N ASN A 12 -2.302 -9.736 -24.482 1.00 1.54 N ATOM 177 CA ASN A 12 -3.468 -10.383 -25.071 1.00 51.13 C ATOM 178 C ASN A 12 -3.047 -11.456 -26.071 1.00 53.32 C ATOM 179 O ASN A 12 -2.930 -11.191 -27.268 1.00 21.42 O ATOM 180 CB ASN A 12 -4.358 -9.347 -25.762 1.00 24.13 C ATOM 181 CG ASN A 12 -5.671 -9.136 -25.034 1.00 32.01 C ATOM 182 OD1 ASN A 12 -6.413 -10.085 -24.781 1.00 21.52 O ATOM 183 ND2 ASN A 12 -5.965 -7.886 -24.694 1.00 21.40 N ATOM 0 H ASN A 12 -1.810 -9.100 -25.110 1.00 1.54 H new ATOM 0 HA ASN A 12 -4.032 -10.859 -24.269 1.00 51.13 H new ATOM 0 HB2 ASN A 12 -3.825 -8.399 -25.826 1.00 24.13 H new ATOM 0 HB3 ASN A 12 -4.560 -9.669 -26.784 1.00 24.13 H new ATOM 0 HD21 ASN A 12 -6.836 -7.682 -24.203 1.00 21.40 H new ATOM 0 HD22 ASN A 12 -5.320 -7.130 -24.924 1.00 21.40 H new ATOM 190 N ARG A 13 -2.822 -12.667 -25.572 1.00 12.42 N ATOM 191 CA ARG A 13 -2.414 -13.779 -26.421 1.00 30.32 C ATOM 192 C ARG A 13 -3.438 -14.024 -27.525 1.00 62.54 C ATOM 193 O ARG A 13 -3.151 -14.702 -28.512 1.00 63.31 O ATOM 194 CB ARG A 13 -2.236 -15.048 -25.585 1.00 33.03 C ATOM 195 CG ARG A 13 -0.915 -15.103 -24.835 1.00 34.22 C ATOM 196 CD ARG A 13 -1.049 -15.865 -23.525 1.00 55.44 C ATOM 197 NE ARG A 13 -0.249 -17.086 -23.518 1.00 71.21 N ATOM 198 CZ ARG A 13 1.076 -17.096 -23.426 1.00 41.15 C ATOM 199 NH1 ARG A 13 1.746 -15.955 -23.334 1.00 70.54 N ATOM 200 NH2 ARG A 13 1.734 -18.248 -23.426 1.00 71.33 N ATOM 0 H ARG A 13 -2.915 -12.903 -24.584 1.00 12.42 H new ATOM 0 HA ARG A 13 -1.462 -13.520 -26.883 1.00 30.32 H new ATOM 0 HB2 ARG A 13 -3.054 -15.118 -24.868 1.00 33.03 H new ATOM 0 HB3 ARG A 13 -2.309 -15.917 -26.239 1.00 33.03 H new ATOM 0 HG2 ARG A 13 -0.160 -15.581 -25.460 1.00 34.22 H new ATOM 0 HG3 ARG A 13 -0.567 -14.090 -24.634 1.00 34.22 H new ATOM 0 HD2 ARG A 13 -0.739 -15.224 -22.700 1.00 55.44 H new ATOM 0 HD3 ARG A 13 -2.096 -16.117 -23.358 1.00 55.44 H new ATOM 0 HE ARG A 13 -0.734 -17.981 -23.588 1.00 71.21 H new ATOM 0 HH11 ARG A 13 1.244 -15.067 -23.334 1.00 70.54 H new ATOM 0 HH12 ARG A 13 2.764 -15.965 -23.263 1.00 70.54 H new ATOM 0 HH21 ARG A 13 1.222 -19.128 -23.497 1.00 71.33 H new ATOM 0 HH22 ARG A 13 2.752 -18.254 -23.355 1.00 71.33 H new ATOM 214 N ARG A 14 -4.633 -13.469 -27.352 1.00 4.14 N ATOM 215 CA ARG A 14 -5.699 -13.629 -28.332 1.00 54.34 C ATOM 216 C ARG A 14 -5.380 -12.862 -29.612 1.00 53.25 C ATOM 217 O ARG A 14 -5.784 -13.261 -30.706 1.00 1.54 O ATOM 218 CB ARG A 14 -7.030 -13.145 -27.753 1.00 51.35 C ATOM 219 CG ARG A 14 -7.444 -13.873 -26.485 1.00 65.32 C ATOM 220 CD ARG A 14 -7.521 -15.376 -26.706 1.00 50.21 C ATOM 221 NE ARG A 14 -8.158 -16.062 -25.585 1.00 3.21 N ATOM 222 CZ ARG A 14 -8.391 -17.369 -25.560 1.00 71.21 C ATOM 223 NH1 ARG A 14 -8.042 -18.128 -26.590 1.00 23.04 N ATOM 224 NH2 ARG A 14 -8.975 -17.920 -24.503 1.00 62.25 N ATOM 0 H ARG A 14 -4.887 -12.904 -26.541 1.00 4.14 H new ATOM 0 HA ARG A 14 -5.780 -14.689 -28.574 1.00 54.34 H new ATOM 0 HB2 ARG A 14 -6.958 -12.078 -27.542 1.00 51.35 H new ATOM 0 HB3 ARG A 14 -7.810 -13.269 -28.504 1.00 51.35 H new ATOM 0 HG2 ARG A 14 -6.730 -13.657 -25.690 1.00 65.32 H new ATOM 0 HG3 ARG A 14 -8.414 -13.503 -26.152 1.00 65.32 H new ATOM 0 HD2 ARG A 14 -8.079 -15.580 -27.620 1.00 50.21 H new ATOM 0 HD3 ARG A 14 -6.516 -15.773 -26.850 1.00 50.21 H new ATOM 0 HE ARG A 14 -8.439 -15.507 -24.777 1.00 3.21 H new ATOM 0 HH11 ARG A 14 -7.593 -17.708 -27.404 1.00 23.04 H new ATOM 0 HH12 ARG A 14 -8.222 -19.132 -26.568 1.00 23.04 H new ATOM 0 HH21 ARG A 14 -9.245 -17.339 -23.709 1.00 62.25 H new ATOM 0 HH22 ARG A 14 -9.154 -18.924 -24.485 1.00 62.25 H new ATOM 238 N THR A 15 -4.653 -11.758 -29.469 1.00 53.14 N ATOM 239 CA THR A 15 -4.281 -10.934 -30.613 1.00 35.23 C ATOM 240 C THR A 15 -2.791 -10.617 -30.600 1.00 4.51 C ATOM 241 O THR A 15 -2.312 -9.804 -31.390 1.00 72.44 O ATOM 242 CB THR A 15 -5.076 -9.615 -30.636 1.00 42.45 C ATOM 243 OG1 THR A 15 -4.608 -8.780 -31.702 1.00 61.31 O ATOM 244 CG2 THR A 15 -4.941 -8.878 -29.312 1.00 60.03 C ATOM 0 H THR A 15 -4.310 -11.414 -28.572 1.00 53.14 H new ATOM 0 HA THR A 15 -4.519 -11.508 -31.508 1.00 35.23 H new ATOM 0 HB THR A 15 -6.128 -9.853 -30.795 1.00 42.45 H new ATOM 0 HG1 THR A 15 -3.794 -9.167 -32.088 1.00 61.31 H new ATOM 0 HG21 THR A 15 -5.511 -7.950 -29.353 1.00 60.03 H new ATOM 0 HG22 THR A 15 -5.324 -9.504 -28.506 1.00 60.03 H new ATOM 0 HG23 THR A 15 -3.891 -8.651 -29.127 1.00 60.03 H new ATOM 252 N GLY A 16 -2.060 -11.263 -29.697 1.00 20.44 N ATOM 253 CA GLY A 16 -0.630 -11.036 -29.599 1.00 30.24 C ATOM 254 C GLY A 16 -0.287 -9.570 -29.424 1.00 65.14 C ATOM 255 O GLY A 16 0.250 -8.938 -30.334 1.00 52.44 O ATOM 0 H GLY A 16 -2.433 -11.940 -29.031 1.00 20.44 H new ATOM 0 HA2 GLY A 16 -0.232 -11.602 -28.757 1.00 30.24 H new ATOM 0 HA3 GLY A 16 -0.142 -11.415 -30.497 1.00 30.24 H new ATOM 259 N LYS A 17 -0.597 -9.027 -28.252 1.00 52.54 N ATOM 260 CA LYS A 17 -0.319 -7.625 -27.961 1.00 21.34 C ATOM 261 C LYS A 17 -0.184 -7.399 -26.458 1.00 53.22 C ATOM 262 O LYS A 17 -1.138 -7.592 -25.703 1.00 43.31 O ATOM 263 CB LYS A 17 -1.429 -6.735 -28.524 1.00 33.52 C ATOM 264 CG LYS A 17 -1.389 -6.597 -30.036 1.00 14.31 C ATOM 265 CD LYS A 17 -2.432 -5.610 -30.533 1.00 11.41 C ATOM 266 CE LYS A 17 -2.686 -5.771 -32.024 1.00 14.12 C ATOM 267 NZ LYS A 17 -1.852 -4.840 -32.833 1.00 11.43 N ATOM 0 H LYS A 17 -1.041 -9.536 -27.488 1.00 52.54 H new ATOM 0 HA LYS A 17 0.625 -7.361 -28.437 1.00 21.34 H new ATOM 0 HB2 LYS A 17 -2.396 -7.144 -28.230 1.00 33.52 H new ATOM 0 HB3 LYS A 17 -1.352 -5.745 -28.075 1.00 33.52 H new ATOM 0 HG2 LYS A 17 -0.397 -6.267 -30.346 1.00 14.31 H new ATOM 0 HG3 LYS A 17 -1.559 -7.570 -30.496 1.00 14.31 H new ATOM 0 HD2 LYS A 17 -3.363 -5.757 -29.986 1.00 11.41 H new ATOM 0 HD3 LYS A 17 -2.099 -4.593 -30.327 1.00 11.41 H new ATOM 0 HE2 LYS A 17 -2.474 -6.798 -32.320 1.00 14.12 H new ATOM 0 HE3 LYS A 17 -3.740 -5.590 -32.234 1.00 14.12 H new ATOM 0 HZ1 LYS A 17 -2.055 -4.981 -33.843 1.00 11.43 H new ATOM 0 HZ2 LYS A 17 -2.072 -3.858 -32.569 1.00 11.43 H new ATOM 0 HZ3 LYS A 17 -0.845 -5.029 -32.652 1.00 11.43 H new ATOM 281 N CYS A 18 1.005 -6.987 -26.031 1.00 34.23 N ATOM 282 CA CYS A 18 1.264 -6.733 -24.619 1.00 1.02 C ATOM 283 C CYS A 18 1.865 -5.345 -24.417 1.00 54.45 C ATOM 284 O CYS A 18 2.221 -4.667 -25.381 1.00 15.53 O ATOM 285 CB CYS A 18 2.208 -7.796 -24.053 1.00 10.22 C ATOM 286 SG CYS A 18 2.197 -9.367 -24.975 1.00 44.33 S ATOM 0 H CYS A 18 1.804 -6.822 -26.643 1.00 34.23 H new ATOM 0 HA CYS A 18 0.314 -6.779 -24.087 1.00 1.02 H new ATOM 0 HB2 CYS A 18 3.223 -7.398 -24.046 1.00 10.22 H new ATOM 0 HB3 CYS A 18 1.936 -7.994 -23.016 1.00 10.22 H new ATOM 291 N GLN A 19 1.973 -4.930 -23.159 1.00 44.24 N ATOM 292 CA GLN A 19 2.530 -3.623 -22.832 1.00 42.41 C ATOM 293 C GLN A 19 2.550 -3.402 -21.323 1.00 44.11 C ATOM 294 O GLN A 19 1.782 -4.019 -20.585 1.00 62.34 O ATOM 295 CB GLN A 19 1.721 -2.516 -23.511 1.00 1.25 C ATOM 296 CG GLN A 19 1.473 -1.310 -22.619 1.00 11.11 C ATOM 297 CD GLN A 19 0.670 -0.227 -23.312 1.00 73.01 C ATOM 298 OE1 GLN A 19 0.773 -0.041 -24.525 1.00 22.40 O ATOM 299 NE2 GLN A 19 -0.138 0.495 -22.544 1.00 4.11 N ATOM 0 H GLN A 19 1.682 -5.479 -22.350 1.00 44.24 H new ATOM 0 HA GLN A 19 3.556 -3.591 -23.199 1.00 42.41 H new ATOM 0 HB2 GLN A 19 2.247 -2.191 -24.409 1.00 1.25 H new ATOM 0 HB3 GLN A 19 0.762 -2.923 -23.833 1.00 1.25 H new ATOM 0 HG2 GLN A 19 0.945 -1.630 -21.721 1.00 11.11 H new ATOM 0 HG3 GLN A 19 2.429 -0.898 -22.297 1.00 11.11 H new ATOM 0 HE21 GLN A 19 -0.193 0.307 -21.543 1.00 4.11 H new ATOM 0 HE22 GLN A 19 -0.704 1.237 -22.955 1.00 4.11 H new ATOM 308 N ARG A 20 3.434 -2.518 -20.871 1.00 62.22 N ATOM 309 CA ARG A 20 3.555 -2.217 -19.450 1.00 24.42 C ATOM 310 C ARG A 20 2.971 -0.844 -19.133 1.00 32.01 C ATOM 311 O ARG A 20 3.137 0.105 -19.900 1.00 30.14 O ATOM 312 CB ARG A 20 5.022 -2.271 -19.019 1.00 22.04 C ATOM 313 CG ARG A 20 5.388 -3.536 -18.260 1.00 20.04 C ATOM 314 CD ARG A 20 6.615 -3.326 -17.385 1.00 75.14 C ATOM 315 NE ARG A 20 7.492 -4.494 -17.383 1.00 55.13 N ATOM 316 CZ ARG A 20 8.332 -4.784 -18.371 1.00 13.25 C ATOM 317 NH1 ARG A 20 8.409 -3.995 -19.433 1.00 53.32 N ATOM 318 NH2 ARG A 20 9.098 -5.865 -18.296 1.00 14.34 N ATOM 0 H ARG A 20 4.077 -1.998 -21.469 1.00 62.22 H new ATOM 0 HA ARG A 20 2.992 -2.968 -18.896 1.00 24.42 H new ATOM 0 HB2 ARG A 20 5.655 -2.192 -19.903 1.00 22.04 H new ATOM 0 HB3 ARG A 20 5.240 -1.406 -18.393 1.00 22.04 H new ATOM 0 HG2 ARG A 20 4.547 -3.846 -17.640 1.00 20.04 H new ATOM 0 HG3 ARG A 20 5.578 -4.344 -18.967 1.00 20.04 H new ATOM 0 HD2 ARG A 20 7.169 -2.457 -17.740 1.00 75.14 H new ATOM 0 HD3 ARG A 20 6.300 -3.108 -16.365 1.00 75.14 H new ATOM 0 HE ARG A 20 7.458 -5.121 -16.579 1.00 55.13 H new ATOM 0 HH11 ARG A 20 7.823 -3.163 -19.494 1.00 53.32 H new ATOM 0 HH12 ARG A 20 9.055 -4.220 -20.190 1.00 53.32 H new ATOM 0 HH21 ARG A 20 9.042 -6.474 -17.480 1.00 14.34 H new ATOM 0 HH22 ARG A 20 9.743 -6.087 -19.055 1.00 14.34 H new ATOM 332 N PHE A 21 2.285 -0.746 -17.999 1.00 4.23 N ATOM 333 CA PHE A 21 1.675 0.511 -17.581 1.00 33.21 C ATOM 334 C PHE A 21 2.596 1.275 -16.634 1.00 51.15 C ATOM 335 O PHE A 21 3.751 1.546 -16.962 1.00 14.25 O ATOM 336 CB PHE A 21 0.330 0.247 -16.900 1.00 2.23 C ATOM 337 CG PHE A 21 -0.585 -0.634 -17.701 1.00 13.40 C ATOM 338 CD1 PHE A 21 -0.273 -1.966 -17.917 1.00 3.01 C ATOM 339 CD2 PHE A 21 -1.758 -0.129 -18.239 1.00 13.22 C ATOM 340 CE1 PHE A 21 -1.113 -2.779 -18.653 1.00 72.45 C ATOM 341 CE2 PHE A 21 -2.603 -0.937 -18.976 1.00 23.52 C ATOM 342 CZ PHE A 21 -2.279 -2.264 -19.184 1.00 52.05 C ATOM 0 H PHE A 21 2.138 -1.522 -17.353 1.00 4.23 H new ATOM 0 HA PHE A 21 1.512 1.120 -18.470 1.00 33.21 H new ATOM 0 HB2 PHE A 21 0.508 -0.215 -15.929 1.00 2.23 H new ATOM 0 HB3 PHE A 21 -0.167 1.199 -16.714 1.00 2.23 H new ATOM 0 HD1 PHE A 21 0.638 -2.374 -17.505 1.00 3.01 H new ATOM 0 HD2 PHE A 21 -2.015 0.908 -18.081 1.00 13.22 H new ATOM 0 HE1 PHE A 21 -0.858 -3.816 -18.813 1.00 72.45 H new ATOM 0 HE2 PHE A 21 -3.515 -0.532 -19.389 1.00 23.52 H new ATOM 0 HZ PHE A 21 -2.937 -2.897 -19.761 1.00 52.05 H new