USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 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 Set 1.1: A 10 TYR OH : rot -10:sc= -0.573 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.97 F(o=-2.9,f=-1.5) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.483 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.22 K(o=-2.2,f=-4.5!) USER MOD Single : A 21 MET CE :methyl 138:sc= -2.37 (180deg=-5.87!) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.777 -9.314 4.339 1.00 51.03 N ATOM 94 CA PRO A 7 8.221 -10.557 4.882 1.00 0.33 C ATOM 95 C PRO A 7 7.830 -10.424 6.350 1.00 3.42 C ATOM 96 O PRO A 7 7.937 -11.379 7.120 1.00 62.14 O ATOM 97 CB PRO A 7 9.368 -11.558 4.723 1.00 51.11 C ATOM 98 CG PRO A 7 10.602 -10.723 4.715 1.00 15.33 C ATOM 99 CD PRO A 7 10.219 -9.424 4.060 1.00 33.52 C ATOM 0 HA PRO A 7 7.305 -10.852 4.369 1.00 0.33 H new ATOM 0 HB2 PRO A 7 9.382 -12.277 5.542 1.00 51.11 H new ATOM 0 HB3 PRO A 7 9.270 -12.129 3.799 1.00 51.11 H new ATOM 0 HG2 PRO A 7 10.967 -10.556 5.728 1.00 15.33 H new ATOM 0 HG3 PRO A 7 11.403 -11.216 4.165 1.00 15.33 H new ATOM 0 HD2 PRO A 7 10.774 -8.584 4.478 1.00 33.52 H new ATOM 0 HD3 PRO A 7 10.421 -9.439 2.989 1.00 33.52 H new ATOM 107 N ILE A 8 7.377 -9.234 6.732 1.00 62.24 N ATOM 108 CA ILE A 8 6.969 -8.978 8.107 1.00 1.22 C ATOM 109 C ILE A 8 5.554 -9.483 8.364 1.00 75.30 C ATOM 110 O ILE A 8 4.864 -9.922 7.443 1.00 12.10 O ATOM 111 CB ILE A 8 7.035 -7.476 8.443 1.00 30.34 C ATOM 112 CG1 ILE A 8 5.760 -6.771 7.977 1.00 10.41 C ATOM 113 CG2 ILE A 8 8.262 -6.843 7.803 1.00 35.54 C ATOM 114 CD1 ILE A 8 5.474 -6.951 6.503 1.00 62.23 C ATOM 0 H ILE A 8 7.284 -8.433 6.108 1.00 62.24 H new ATOM 0 HA ILE A 8 7.666 -9.517 8.749 1.00 1.22 H new ATOM 0 HB ILE A 8 7.115 -7.364 9.524 1.00 30.34 H new ATOM 0 HG12 ILE A 8 4.915 -7.149 8.552 1.00 10.41 H new ATOM 0 HG13 ILE A 8 5.843 -5.706 8.195 1.00 10.41 H new ATOM 0 HG21 ILE A 8 8.294 -5.782 8.050 1.00 35.54 H new ATOM 0 HG22 ILE A 8 9.161 -7.331 8.179 1.00 35.54 H new ATOM 0 HG23 ILE A 8 8.210 -6.963 6.721 1.00 35.54 H new ATOM 0 HD11 ILE A 8 4.556 -6.424 6.244 1.00 62.23 H new ATOM 0 HD12 ILE A 8 6.301 -6.547 5.920 1.00 62.23 H new ATOM 0 HD13 ILE A 8 5.359 -8.012 6.282 1.00 62.23 H new ATOM 126 N ILE A 9 5.126 -9.417 9.620 1.00 4.04 N ATOM 127 CA ILE A 9 3.792 -9.865 9.998 1.00 73.14 C ATOM 128 C ILE A 9 2.791 -8.716 9.945 1.00 13.12 C ATOM 129 O ILE A 9 3.107 -7.586 10.317 1.00 43.43 O ATOM 130 CB ILE A 9 3.782 -10.476 11.411 1.00 15.24 C ATOM 131 CG1 ILE A 9 2.345 -10.747 11.863 1.00 60.40 C ATOM 132 CG2 ILE A 9 4.485 -9.551 12.393 1.00 1.41 C ATOM 133 CD1 ILE A 9 1.612 -11.736 10.983 1.00 11.24 C ATOM 0 H ILE A 9 5.685 -9.057 10.394 1.00 4.04 H new ATOM 0 HA ILE A 9 3.501 -10.631 9.279 1.00 73.14 H new ATOM 0 HB ILE A 9 4.320 -11.424 11.385 1.00 15.24 H new ATOM 0 HG12 ILE A 9 2.359 -11.124 12.886 1.00 60.40 H new ATOM 0 HG13 ILE A 9 1.794 -9.807 11.877 1.00 60.40 H new ATOM 0 HG21 ILE A 9 4.470 -9.997 13.388 1.00 1.41 H new ATOM 0 HG22 ILE A 9 5.518 -9.403 12.078 1.00 1.41 H new ATOM 0 HG23 ILE A 9 3.972 -8.590 12.418 1.00 1.41 H new ATOM 0 HD11 ILE A 9 0.600 -11.880 11.362 1.00 11.24 H new ATOM 0 HD12 ILE A 9 1.566 -11.352 9.964 1.00 11.24 H new ATOM 0 HD13 ILE A 9 2.141 -12.689 10.988 1.00 11.24 H new ATOM 145 N TYR A 10 1.581 -9.013 9.483 1.00 23.01 N ATOM 146 CA TYR A 10 0.533 -8.005 9.381 1.00 10.35 C ATOM 147 C TYR A 10 -0.789 -8.536 9.928 1.00 4.31 C ATOM 148 O TYR A 10 -1.206 -9.648 9.604 1.00 32.04 O ATOM 149 CB TYR A 10 0.357 -7.567 7.926 1.00 12.15 C ATOM 150 CG TYR A 10 -0.589 -8.446 7.140 1.00 14.21 C ATOM 151 CD1 TYR A 10 -0.162 -9.653 6.602 1.00 64.31 C ATOM 152 CD2 TYR A 10 -1.911 -8.069 6.934 1.00 4.53 C ATOM 153 CE1 TYR A 10 -1.022 -10.459 5.882 1.00 32.40 C ATOM 154 CE2 TYR A 10 -2.779 -8.869 6.217 1.00 5.11 C ATOM 155 CZ TYR A 10 -2.330 -10.063 5.693 1.00 63.12 C ATOM 156 OH TYR A 10 -3.191 -10.862 4.977 1.00 62.54 O ATOM 0 H TYR A 10 1.302 -9.944 9.173 1.00 23.01 H new ATOM 0 HA TYR A 10 0.833 -7.144 9.979 1.00 10.35 H new ATOM 0 HB2 TYR A 10 -0.012 -6.542 7.906 1.00 12.15 H new ATOM 0 HB3 TYR A 10 1.330 -7.565 7.435 1.00 12.15 H new ATOM 0 HD1 TYR A 10 0.861 -9.967 6.749 1.00 64.31 H new ATOM 0 HD2 TYR A 10 -2.266 -7.134 7.342 1.00 4.53 H new ATOM 0 HE1 TYR A 10 -0.673 -11.394 5.469 1.00 32.40 H new ATOM 0 HE2 TYR A 10 -3.803 -8.561 6.068 1.00 5.11 H new ATOM 0 HH TYR A 10 -2.686 -11.581 4.543 1.00 62.54 H new ATOM 166 N CYS A 11 -1.443 -7.732 10.759 1.00 14.41 N ATOM 167 CA CYS A 11 -2.718 -8.118 11.352 1.00 0.21 C ATOM 168 C CYS A 11 -3.885 -7.543 10.555 1.00 52.02 C ATOM 169 O CYS A 11 -4.069 -6.328 10.492 1.00 64.22 O ATOM 170 CB CYS A 11 -2.794 -7.641 12.804 1.00 60.20 C ATOM 171 SG CYS A 11 -1.714 -8.562 13.946 1.00 2.41 S ATOM 0 H CYS A 11 -1.111 -6.809 11.037 1.00 14.41 H new ATOM 0 HA CYS A 11 -2.786 -9.206 11.329 1.00 0.21 H new ATOM 0 HB2 CYS A 11 -2.529 -6.584 12.843 1.00 60.20 H new ATOM 0 HB3 CYS A 11 -3.825 -7.724 13.149 1.00 60.20 H new ATOM 176 N ASN A 12 -4.672 -8.426 9.948 1.00 44.14 N ATOM 177 CA ASN A 12 -5.821 -8.007 9.154 1.00 51.20 C ATOM 178 C ASN A 12 -7.084 -7.960 10.009 1.00 51.44 C ATOM 179 O ASN A 12 -7.791 -8.958 10.146 1.00 62.35 O ATOM 180 CB ASN A 12 -6.026 -8.958 7.973 1.00 31.13 C ATOM 181 CG ASN A 12 -6.465 -8.233 6.716 1.00 52.21 C ATOM 182 OD1 ASN A 12 -7.345 -7.251 6.876 1.00 20.10 O flip ATOM 183 ND2 ASN A 12 -6.018 -8.551 5.614 1.00 35.40 N flip ATOM 0 H ASN A 12 -4.535 -9.436 9.991 1.00 44.14 H new ATOM 0 HA ASN A 12 -5.623 -7.005 8.774 1.00 51.20 H new ATOM 0 HB2 ASN A 12 -5.097 -9.492 7.775 1.00 31.13 H new ATOM 0 HB3 ASN A 12 -6.774 -9.706 8.238 1.00 31.13 H new ATOM 0 HD21 ASN A 12 -5.343 -9.312 5.538 1.00 35.40 H new ATOM 0 HD22 ASN A 12 -6.322 -8.053 4.777 1.00 35.40 H new ATOM 190 N ARG A 13 -7.362 -6.793 10.581 1.00 45.43 N ATOM 191 CA ARG A 13 -8.539 -6.615 11.422 1.00 4.13 C ATOM 192 C ARG A 13 -9.785 -7.166 10.737 1.00 74.23 C ATOM 193 O ARG A 13 -10.694 -7.675 11.394 1.00 2.40 O ATOM 194 CB ARG A 13 -8.737 -5.134 11.752 1.00 34.41 C ATOM 195 CG ARG A 13 -9.930 -4.508 11.048 1.00 62.34 C ATOM 196 CD ARG A 13 -10.037 -3.022 11.349 1.00 53.40 C ATOM 197 NE ARG A 13 -10.670 -2.769 12.641 1.00 62.40 N ATOM 198 CZ ARG A 13 -10.923 -1.553 13.110 1.00 2.23 C ATOM 199 NH1 ARG A 13 -10.599 -0.483 12.397 1.00 13.11 N ATOM 200 NH2 ARG A 13 -11.501 -1.404 14.295 1.00 33.53 N ATOM 0 H ARG A 13 -6.788 -5.956 10.477 1.00 45.43 H new ATOM 0 HA ARG A 13 -8.380 -7.168 12.348 1.00 4.13 H new ATOM 0 HB2 ARG A 13 -8.863 -5.024 12.829 1.00 34.41 H new ATOM 0 HB3 ARG A 13 -7.836 -4.586 11.479 1.00 34.41 H new ATOM 0 HG2 ARG A 13 -9.838 -4.657 9.972 1.00 62.34 H new ATOM 0 HG3 ARG A 13 -10.845 -5.011 11.362 1.00 62.34 H new ATOM 0 HD2 ARG A 13 -9.042 -2.578 11.340 1.00 53.40 H new ATOM 0 HD3 ARG A 13 -10.611 -2.533 10.562 1.00 53.40 H new ATOM 0 HE ARG A 13 -10.932 -3.571 13.214 1.00 62.40 H new ATOM 0 HH11 ARG A 13 -10.154 -0.593 11.486 1.00 13.11 H new ATOM 0 HH12 ARG A 13 -10.795 0.450 12.760 1.00 13.11 H new ATOM 0 HH21 ARG A 13 -11.752 -2.224 14.847 1.00 33.53 H new ATOM 0 HH22 ARG A 13 -11.695 -0.469 14.654 1.00 33.53 H new ATOM 214 N ARG A 14 -9.821 -7.061 9.412 1.00 35.14 N ATOM 215 CA ARG A 14 -10.957 -7.547 8.638 1.00 31.31 C ATOM 216 C ARG A 14 -11.225 -9.020 8.933 1.00 74.22 C ATOM 217 O ARG A 14 -12.375 -9.436 9.083 1.00 0.31 O ATOM 218 CB ARG A 14 -10.702 -7.354 7.142 1.00 0.32 C ATOM 219 CG ARG A 14 -10.711 -5.898 6.706 1.00 2.43 C ATOM 220 CD ARG A 14 -9.879 -5.687 5.451 1.00 5.21 C ATOM 221 NE ARG A 14 -10.553 -4.823 4.486 1.00 2.41 N ATOM 222 CZ ARG A 14 -10.184 -4.713 3.215 1.00 40.33 C ATOM 223 NH1 ARG A 14 -9.153 -5.409 2.758 1.00 63.45 N ATOM 224 NH2 ARG A 14 -10.848 -3.905 2.397 1.00 23.05 N ATOM 0 H ARG A 14 -9.077 -6.644 8.853 1.00 35.14 H new ATOM 0 HA ARG A 14 -11.835 -6.970 8.927 1.00 31.31 H new ATOM 0 HB2 ARG A 14 -9.739 -7.795 6.886 1.00 0.32 H new ATOM 0 HB3 ARG A 14 -11.461 -7.898 6.579 1.00 0.32 H new ATOM 0 HG2 ARG A 14 -11.737 -5.579 6.522 1.00 2.43 H new ATOM 0 HG3 ARG A 14 -10.322 -5.274 7.511 1.00 2.43 H new ATOM 0 HD2 ARG A 14 -8.919 -5.248 5.722 1.00 5.21 H new ATOM 0 HD3 ARG A 14 -9.669 -6.652 4.989 1.00 5.21 H new ATOM 0 HE ARG A 14 -11.351 -4.274 4.806 1.00 2.41 H new ATOM 0 HH11 ARG A 14 -8.641 -6.031 3.383 1.00 63.45 H new ATOM 0 HH12 ARG A 14 -8.872 -5.322 1.781 1.00 63.45 H new ATOM 0 HH21 ARG A 14 -11.642 -3.368 2.745 1.00 23.05 H new ATOM 0 HH22 ARG A 14 -10.564 -3.821 1.421 1.00 23.05 H new ATOM 238 N THR A 15 -10.157 -9.807 9.014 1.00 45.34 N ATOM 239 CA THR A 15 -10.276 -11.233 9.288 1.00 10.13 C ATOM 240 C THR A 15 -9.808 -11.562 10.701 1.00 15.35 C ATOM 241 O THR A 15 -9.710 -12.729 11.077 1.00 4.03 O ATOM 242 CB THR A 15 -9.462 -12.069 8.283 1.00 42.11 C ATOM 243 OG1 THR A 15 -8.295 -12.602 8.920 1.00 15.10 O ATOM 244 CG2 THR A 15 -9.051 -11.225 7.085 1.00 30.53 C ATOM 0 H THR A 15 -9.198 -9.480 8.893 1.00 45.34 H new ATOM 0 HA THR A 15 -11.332 -11.486 9.189 1.00 10.13 H new ATOM 0 HB THR A 15 -10.090 -12.888 7.933 1.00 42.11 H new ATOM 0 HG1 THR A 15 -7.784 -13.133 8.274 1.00 15.10 H new ATOM 0 HG21 THR A 15 -8.477 -11.837 6.389 1.00 30.53 H new ATOM 0 HG22 THR A 15 -9.942 -10.845 6.585 1.00 30.53 H new ATOM 0 HG23 THR A 15 -8.439 -10.388 7.422 1.00 30.53 H new ATOM 252 N GLY A 16 -9.522 -10.524 11.482 1.00 51.11 N ATOM 253 CA GLY A 16 -9.069 -10.724 12.846 1.00 62.22 C ATOM 254 C GLY A 16 -7.985 -11.779 12.948 1.00 73.44 C ATOM 255 O GLY A 16 -8.040 -12.656 13.811 1.00 55.15 O ATOM 0 H GLY A 16 -9.596 -9.548 11.194 1.00 51.11 H new ATOM 0 HA2 GLY A 16 -8.692 -9.781 13.242 1.00 62.22 H new ATOM 0 HA3 GLY A 16 -9.915 -11.016 13.468 1.00 62.22 H new ATOM 259 N LYS A 17 -6.997 -11.698 12.063 1.00 10.53 N ATOM 260 CA LYS A 17 -5.895 -12.653 12.056 1.00 53.42 C ATOM 261 C LYS A 17 -4.651 -12.043 11.417 1.00 74.30 C ATOM 262 O LYS A 17 -4.741 -11.325 10.421 1.00 51.11 O ATOM 263 CB LYS A 17 -6.299 -13.922 11.302 1.00 22.14 C ATOM 264 CG LYS A 17 -7.291 -14.789 12.058 1.00 10.45 C ATOM 265 CD LYS A 17 -7.559 -16.095 11.330 1.00 2.00 C ATOM 266 CE LYS A 17 -8.409 -17.037 12.169 1.00 4.11 C ATOM 267 NZ LYS A 17 -9.527 -17.625 11.381 1.00 14.25 N ATOM 0 H LYS A 17 -6.937 -10.980 11.341 1.00 10.53 H new ATOM 0 HA LYS A 17 -5.662 -12.910 13.089 1.00 53.42 H new ATOM 0 HB2 LYS A 17 -6.732 -13.642 10.342 1.00 22.14 H new ATOM 0 HB3 LYS A 17 -5.405 -14.508 11.089 1.00 22.14 H new ATOM 0 HG2 LYS A 17 -6.905 -15.000 13.055 1.00 10.45 H new ATOM 0 HG3 LYS A 17 -8.227 -14.245 12.187 1.00 10.45 H new ATOM 0 HD2 LYS A 17 -8.065 -15.890 10.387 1.00 2.00 H new ATOM 0 HD3 LYS A 17 -6.613 -16.577 11.086 1.00 2.00 H new ATOM 0 HE2 LYS A 17 -7.783 -17.837 12.564 1.00 4.11 H new ATOM 0 HE3 LYS A 17 -8.813 -16.497 13.025 1.00 4.11 H new ATOM 0 HZ1 LYS A 17 -10.083 -18.261 11.988 1.00 14.25 H new ATOM 0 HZ2 LYS A 17 -10.139 -16.863 11.025 1.00 14.25 H new ATOM 0 HZ3 LYS A 17 -9.141 -18.162 10.578 1.00 14.25 H new ATOM 281 N CYS A 18 -3.491 -12.336 11.995 1.00 13.32 N ATOM 282 CA CYS A 18 -2.229 -11.818 11.482 1.00 3.02 C ATOM 283 C CYS A 18 -1.550 -12.840 10.574 1.00 13.05 C ATOM 284 O CYS A 18 -1.469 -14.022 10.907 1.00 74.10 O ATOM 285 CB CYS A 18 -1.297 -11.449 12.639 1.00 53.15 C ATOM 286 SG CYS A 18 -2.097 -10.480 13.958 1.00 75.43 S ATOM 0 H CYS A 18 -3.399 -12.930 12.819 1.00 13.32 H new ATOM 0 HA CYS A 18 -2.443 -10.924 10.897 1.00 3.02 H new ATOM 0 HB2 CYS A 18 -0.891 -12.364 13.070 1.00 53.15 H new ATOM 0 HB3 CYS A 18 -0.454 -10.881 12.246 1.00 53.15 H new ATOM 291 N GLN A 19 -1.065 -12.375 9.428 1.00 2.20 N ATOM 292 CA GLN A 19 -0.394 -13.248 8.473 1.00 70.44 C ATOM 293 C GLN A 19 0.858 -12.582 7.912 1.00 61.22 C ATOM 294 O GLN A 19 1.214 -11.473 8.310 1.00 24.23 O ATOM 295 CB GLN A 19 -1.344 -13.617 7.332 1.00 53.00 C ATOM 296 CG GLN A 19 -2.620 -12.791 7.312 1.00 12.12 C ATOM 297 CD GLN A 19 -3.686 -13.341 8.239 1.00 32.11 C ATOM 298 OE1 GLN A 19 -3.422 -14.231 9.048 1.00 14.14 O ATOM 299 NE2 GLN A 19 -4.899 -12.813 8.126 1.00 33.10 N ATOM 0 H GLN A 19 -1.124 -11.399 9.138 1.00 2.20 H new ATOM 0 HA GLN A 19 -0.096 -14.156 8.997 1.00 70.44 H new ATOM 0 HB2 GLN A 19 -0.824 -13.491 6.382 1.00 53.00 H new ATOM 0 HB3 GLN A 19 -1.605 -14.672 7.415 1.00 53.00 H new ATOM 0 HG2 GLN A 19 -2.389 -11.765 7.599 1.00 12.12 H new ATOM 0 HG3 GLN A 19 -3.011 -12.757 6.295 1.00 12.12 H new ATOM 0 HE21 GLN A 19 -5.073 -12.077 7.442 1.00 33.10 H new ATOM 0 HE22 GLN A 19 -5.657 -13.143 8.724 1.00 33.10 H new ATOM 308 N ARG A 20 1.522 -13.266 6.986 1.00 70.23 N ATOM 309 CA ARG A 20 2.735 -12.741 6.371 1.00 24.14 C ATOM 310 C ARG A 20 2.500 -12.407 4.901 1.00 12.34 C ATOM 311 O ARG A 20 2.081 -13.260 4.120 1.00 65.31 O ATOM 312 CB ARG A 20 3.876 -13.753 6.499 1.00 51.31 C ATOM 313 CG ARG A 20 3.579 -15.091 5.843 1.00 71.23 C ATOM 314 CD ARG A 20 4.383 -15.276 4.565 1.00 22.04 C ATOM 315 NE ARG A 20 5.576 -16.090 4.783 1.00 43.22 N ATOM 316 CZ ARG A 20 6.283 -16.636 3.799 1.00 12.42 C ATOM 317 NH1 ARG A 20 5.918 -16.455 2.537 1.00 21.14 N ATOM 318 NH2 ARG A 20 7.357 -17.363 4.077 1.00 30.40 N ATOM 0 H ARG A 20 1.240 -14.185 6.645 1.00 70.23 H new ATOM 0 HA ARG A 20 3.010 -11.825 6.894 1.00 24.14 H new ATOM 0 HB2 ARG A 20 4.776 -13.331 6.053 1.00 51.31 H new ATOM 0 HB3 ARG A 20 4.090 -13.915 7.555 1.00 51.31 H new ATOM 0 HG2 ARG A 20 3.809 -15.898 6.539 1.00 71.23 H new ATOM 0 HG3 ARG A 20 2.515 -15.159 5.618 1.00 71.23 H new ATOM 0 HD2 ARG A 20 3.756 -15.746 3.807 1.00 22.04 H new ATOM 0 HD3 ARG A 20 4.675 -14.301 4.176 1.00 22.04 H new ATOM 0 HE ARG A 20 5.883 -16.248 5.743 1.00 43.22 H new ATOM 0 HH11 ARG A 20 5.093 -15.896 2.320 1.00 21.14 H new ATOM 0 HH12 ARG A 20 6.462 -16.875 1.783 1.00 21.14 H new ATOM 0 HH21 ARG A 20 7.641 -17.503 5.047 1.00 30.40 H new ATOM 0 HH22 ARG A 20 7.899 -17.782 3.321 1.00 30.40 H new ATOM 332 N MET A 21 2.771 -11.159 4.533 1.00 51.10 N ATOM 333 CA MET A 21 2.589 -10.712 3.157 1.00 71.23 C ATOM 334 C MET A 21 3.933 -10.417 2.499 1.00 61.44 C ATOM 335 O MET A 21 4.610 -11.324 2.012 1.00 71.10 O ATOM 336 CB MET A 21 1.703 -9.465 3.116 1.00 64.35 C ATOM 337 CG MET A 21 2.056 -8.434 4.176 1.00 72.45 C ATOM 338 SD MET A 21 1.135 -6.896 3.982 1.00 61.24 S ATOM 339 CE MET A 21 -0.535 -7.521 3.808 1.00 44.41 C ATOM 0 H MET A 21 3.117 -10.440 5.168 1.00 51.10 H new ATOM 0 HA MET A 21 2.101 -11.514 2.602 1.00 71.23 H new ATOM 0 HB2 MET A 21 1.784 -9.004 2.131 1.00 64.35 H new ATOM 0 HB3 MET A 21 0.663 -9.764 3.244 1.00 64.35 H new ATOM 0 HG2 MET A 21 1.856 -8.851 5.163 1.00 72.45 H new ATOM 0 HG3 MET A 21 3.124 -8.222 4.130 1.00 72.45 H new ATOM 0 HE1 MET A 21 -1.219 -6.898 4.385 1.00 44.41 H new ATOM 0 HE2 MET A 21 -0.824 -7.500 2.757 1.00 44.41 H new ATOM 0 HE3 MET A 21 -0.580 -8.546 4.176 1.00 44.41 H new