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 Set 1.1: A 15 THR OG1 : rot 180:sc= -0.529 USER MOD Set 1.2: A 19 GLN :FLIP amide:sc= -0.293 F(o=-2.7,f=-0.82) USER MOD Single : A 10 TYR OH : rot 150:sc= -0.87 USER MOD Single : A 12 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.275 -9.846 3.868 1.00 21.54 N ATOM 94 CA PRO A 7 7.359 -10.885 4.349 1.00 14.43 C ATOM 95 C PRO A 7 6.999 -10.704 5.820 1.00 34.10 C ATOM 96 O PRO A 7 6.783 -11.679 6.540 1.00 61.50 O ATOM 97 CB PRO A 7 8.151 -12.179 4.148 1.00 41.43 C ATOM 98 CG PRO A 7 9.580 -11.758 4.186 1.00 53.31 C ATOM 99 CD PRO A 7 9.621 -10.377 3.592 1.00 54.02 C ATOM 0 HA PRO A 7 6.407 -10.866 3.818 1.00 14.43 H new ATOM 0 HB2 PRO A 7 7.931 -12.904 4.932 1.00 41.43 H new ATOM 0 HB3 PRO A 7 7.903 -12.652 3.198 1.00 41.43 H new ATOM 0 HG2 PRO A 7 9.959 -11.755 5.208 1.00 53.31 H new ATOM 0 HG3 PRO A 7 10.205 -12.446 3.617 1.00 53.31 H new ATOM 0 HD2 PRO A 7 10.397 -9.765 4.052 1.00 54.02 H new ATOM 0 HD3 PRO A 7 9.830 -10.406 2.523 1.00 54.02 H new ATOM 107 N ILE A 8 6.935 -9.452 6.259 1.00 11.33 N ATOM 108 CA ILE A 8 6.599 -9.145 7.644 1.00 3.41 C ATOM 109 C ILE A 8 5.201 -9.642 7.994 1.00 12.40 C ATOM 110 O ILE A 8 4.458 -10.099 7.125 1.00 40.54 O ATOM 111 CB ILE A 8 6.678 -7.632 7.920 1.00 3.53 C ATOM 112 CG1 ILE A 8 6.107 -6.845 6.739 1.00 51.12 C ATOM 113 CG2 ILE A 8 8.116 -7.217 8.193 1.00 25.34 C ATOM 114 CD1 ILE A 8 4.737 -7.317 6.305 1.00 53.41 C ATOM 0 H ILE A 8 7.111 -8.634 5.676 1.00 11.33 H new ATOM 0 HA ILE A 8 7.331 -9.659 8.267 1.00 3.41 H new ATOM 0 HB ILE A 8 6.081 -7.408 8.804 1.00 3.53 H new ATOM 0 HG12 ILE A 8 6.051 -5.790 7.009 1.00 51.12 H new ATOM 0 HG13 ILE A 8 6.793 -6.922 5.896 1.00 51.12 H new ATOM 0 HG21 ILE A 8 8.155 -6.145 8.386 1.00 25.34 H new ATOM 0 HG22 ILE A 8 8.491 -7.756 9.063 1.00 25.34 H new ATOM 0 HG23 ILE A 8 8.733 -7.452 7.326 1.00 25.34 H new ATOM 0 HD11 ILE A 8 4.394 -6.715 5.464 1.00 53.41 H new ATOM 0 HD12 ILE A 8 4.791 -8.363 6.004 1.00 53.41 H new ATOM 0 HD13 ILE A 8 4.037 -7.214 7.134 1.00 53.41 H new ATOM 126 N ILE A 9 4.848 -9.547 9.272 1.00 71.55 N ATOM 127 CA ILE A 9 3.537 -9.985 9.736 1.00 42.33 C ATOM 128 C ILE A 9 2.537 -8.834 9.721 1.00 73.02 C ATOM 129 O ILE A 9 2.877 -7.698 10.052 1.00 54.23 O ATOM 130 CB ILE A 9 3.610 -10.569 11.159 1.00 51.40 C ATOM 131 CG1 ILE A 9 2.203 -10.833 11.698 1.00 75.23 C ATOM 132 CG2 ILE A 9 4.367 -9.624 12.081 1.00 71.32 C ATOM 133 CD1 ILE A 9 1.420 -11.835 10.878 1.00 61.13 C ATOM 0 H ILE A 9 5.451 -9.171 10.004 1.00 71.55 H new ATOM 0 HA ILE A 9 3.202 -10.763 9.050 1.00 42.33 H new ATOM 0 HB ILE A 9 4.148 -11.516 11.120 1.00 51.40 H new ATOM 0 HG12 ILE A 9 2.277 -11.194 12.724 1.00 75.23 H new ATOM 0 HG13 ILE A 9 1.653 -9.893 11.730 1.00 75.23 H new ATOM 0 HG21 ILE A 9 4.410 -10.050 13.083 1.00 71.32 H new ATOM 0 HG22 ILE A 9 5.379 -9.481 11.704 1.00 71.32 H new ATOM 0 HG23 ILE A 9 3.854 -8.663 12.118 1.00 71.32 H new ATOM 0 HD11 ILE A 9 0.432 -11.973 11.318 1.00 61.13 H new ATOM 0 HD12 ILE A 9 1.314 -11.467 9.858 1.00 61.13 H new ATOM 0 HD13 ILE A 9 1.949 -12.788 10.867 1.00 61.13 H new ATOM 145 N TYR A 10 1.302 -9.136 9.337 1.00 74.42 N ATOM 146 CA TYR A 10 0.251 -8.127 9.278 1.00 32.23 C ATOM 147 C TYR A 10 -1.039 -8.646 9.907 1.00 62.54 C ATOM 148 O TYR A 10 -1.475 -9.763 9.626 1.00 63.34 O ATOM 149 CB TYR A 10 -0.006 -7.712 7.829 1.00 52.22 C ATOM 150 CG TYR A 10 -1.010 -8.590 7.116 1.00 13.53 C ATOM 151 CD1 TYR A 10 -2.334 -8.192 6.977 1.00 53.44 C ATOM 152 CD2 TYR A 10 -0.636 -9.817 6.584 1.00 43.21 C ATOM 153 CE1 TYR A 10 -3.256 -8.990 6.327 1.00 25.41 C ATOM 154 CE2 TYR A 10 -1.550 -10.621 5.932 1.00 64.45 C ATOM 155 CZ TYR A 10 -2.858 -10.204 5.806 1.00 73.01 C ATOM 156 OH TYR A 10 -3.772 -11.003 5.158 1.00 31.30 O ATOM 0 H TYR A 10 1.004 -10.072 9.062 1.00 74.42 H new ATOM 0 HA TYR A 10 0.585 -7.258 9.844 1.00 32.23 H new ATOM 0 HB2 TYR A 10 -0.361 -6.682 7.813 1.00 52.22 H new ATOM 0 HB3 TYR A 10 0.936 -7.733 7.281 1.00 52.22 H new ATOM 0 HD1 TYR A 10 -2.648 -7.242 7.384 1.00 53.44 H new ATOM 0 HD2 TYR A 10 0.387 -10.148 6.682 1.00 43.21 H new ATOM 0 HE1 TYR A 10 -4.281 -8.666 6.227 1.00 25.41 H new ATOM 0 HE2 TYR A 10 -1.242 -11.572 5.523 1.00 64.45 H new ATOM 0 HH TYR A 10 -3.315 -11.532 4.471 1.00 31.30 H new ATOM 166 N CYS A 11 -1.646 -7.827 10.759 1.00 65.21 N ATOM 167 CA CYS A 11 -2.885 -8.201 11.428 1.00 14.15 C ATOM 168 C CYS A 11 -4.096 -7.660 10.673 1.00 1.42 C ATOM 169 O CYS A 11 -4.282 -6.448 10.566 1.00 74.54 O ATOM 170 CB CYS A 11 -2.891 -7.677 12.866 1.00 53.01 C ATOM 171 SG CYS A 11 -1.754 -8.559 13.983 1.00 12.43 S ATOM 0 H CYS A 11 -1.299 -6.899 11.002 1.00 65.21 H new ATOM 0 HA CYS A 11 -2.946 -9.289 11.444 1.00 14.15 H new ATOM 0 HB2 CYS A 11 -2.627 -6.619 12.857 1.00 53.01 H new ATOM 0 HB3 CYS A 11 -3.903 -7.750 13.264 1.00 53.01 H new ATOM 176 N ASN A 12 -4.916 -8.567 10.152 1.00 4.04 N ATOM 177 CA ASN A 12 -6.108 -8.181 9.407 1.00 73.21 C ATOM 178 C ASN A 12 -7.335 -8.166 10.313 1.00 33.34 C ATOM 179 O ASN A 12 -7.979 -9.195 10.520 1.00 15.10 O ATOM 180 CB ASN A 12 -6.336 -9.140 8.237 1.00 72.41 C ATOM 181 CG ASN A 12 -6.647 -8.412 6.944 1.00 53.41 C ATOM 182 OD1 ASN A 12 -6.126 -7.326 6.690 1.00 52.53 O ATOM 183 ND2 ASN A 12 -7.501 -9.008 6.120 1.00 40.44 N ATOM 0 H ASN A 12 -4.777 -9.574 10.232 1.00 4.04 H new ATOM 0 HA ASN A 12 -5.953 -7.174 9.019 1.00 73.21 H new ATOM 0 HB2 ASN A 12 -5.448 -9.757 8.099 1.00 72.41 H new ATOM 0 HB3 ASN A 12 -7.158 -9.814 8.478 1.00 72.41 H new ATOM 0 HD21 ASN A 12 -7.749 -8.565 5.235 1.00 40.44 H new ATOM 0 HD22 ASN A 12 -7.909 -9.908 6.372 1.00 40.44 H new ATOM 190 N ARG A 13 -7.653 -6.993 10.851 1.00 61.10 N ATOM 191 CA ARG A 13 -8.802 -6.844 11.736 1.00 70.13 C ATOM 192 C ARG A 13 -10.055 -7.446 11.106 1.00 63.31 C ATOM 193 O ARG A 13 -10.933 -7.950 11.807 1.00 51.55 O ATOM 194 CB ARG A 13 -9.039 -5.367 12.055 1.00 44.20 C ATOM 195 CG ARG A 13 -10.233 -4.770 11.328 1.00 22.33 C ATOM 196 CD ARG A 13 -10.369 -3.282 11.608 1.00 3.23 C ATOM 197 NE ARG A 13 -10.773 -3.019 12.987 1.00 42.22 N ATOM 198 CZ ARG A 13 -12.008 -3.205 13.439 1.00 61.51 C ATOM 199 NH1 ARG A 13 -12.954 -3.654 12.626 1.00 72.30 N ATOM 200 NH2 ARG A 13 -12.298 -2.944 14.707 1.00 52.51 N ATOM 0 H ARG A 13 -7.131 -6.132 10.689 1.00 61.10 H new ATOM 0 HA ARG A 13 -8.588 -7.379 12.661 1.00 70.13 H new ATOM 0 HB2 ARG A 13 -9.186 -5.255 13.129 1.00 44.20 H new ATOM 0 HB3 ARG A 13 -8.145 -4.800 11.795 1.00 44.20 H new ATOM 0 HG2 ARG A 13 -10.125 -4.931 10.255 1.00 22.33 H new ATOM 0 HG3 ARG A 13 -11.143 -5.284 11.637 1.00 22.33 H new ATOM 0 HD2 ARG A 13 -9.419 -2.787 11.408 1.00 3.23 H new ATOM 0 HD3 ARG A 13 -11.102 -2.851 10.927 1.00 3.23 H new ATOM 0 HE ARG A 13 -10.068 -2.674 13.638 1.00 42.22 H new ATOM 0 HH11 ARG A 13 -12.734 -3.857 11.651 1.00 72.30 H new ATOM 0 HH12 ARG A 13 -13.902 -3.796 12.976 1.00 72.30 H new ATOM 0 HH21 ARG A 13 -11.572 -2.600 15.336 1.00 52.51 H new ATOM 0 HH22 ARG A 13 -13.247 -3.087 15.053 1.00 52.51 H new ATOM 214 N ARG A 14 -10.130 -7.391 9.780 1.00 4.52 N ATOM 215 CA ARG A 14 -11.275 -7.929 9.056 1.00 10.44 C ATOM 216 C ARG A 14 -11.506 -9.393 9.416 1.00 71.40 C ATOM 217 O ARG A 14 -12.642 -9.823 9.620 1.00 53.24 O ATOM 218 CB ARG A 14 -11.063 -7.790 7.548 1.00 62.13 C ATOM 219 CG ARG A 14 -11.286 -6.379 7.028 1.00 24.14 C ATOM 220 CD ARG A 14 -10.020 -5.807 6.409 1.00 71.21 C ATOM 221 NE ARG A 14 -10.205 -4.430 5.959 1.00 61.21 N ATOM 222 CZ ARG A 14 -10.804 -4.104 4.819 1.00 12.43 C ATOM 223 NH1 ARG A 14 -11.274 -5.050 4.019 1.00 75.22 N ATOM 224 NH2 ARG A 14 -10.935 -2.828 4.479 1.00 44.23 N ATOM 0 H ARG A 14 -9.411 -6.979 9.185 1.00 4.52 H new ATOM 0 HA ARG A 14 -12.157 -7.358 9.345 1.00 10.44 H new ATOM 0 HB2 ARG A 14 -10.048 -8.102 7.302 1.00 62.13 H new ATOM 0 HB3 ARG A 14 -11.740 -8.470 7.030 1.00 62.13 H new ATOM 0 HG2 ARG A 14 -12.084 -6.385 6.286 1.00 24.14 H new ATOM 0 HG3 ARG A 14 -11.615 -5.737 7.845 1.00 24.14 H new ATOM 0 HD2 ARG A 14 -9.211 -5.844 7.138 1.00 71.21 H new ATOM 0 HD3 ARG A 14 -9.717 -6.427 5.565 1.00 71.21 H new ATOM 0 HE ARG A 14 -9.855 -3.678 6.552 1.00 61.21 H new ATOM 0 HH11 ARG A 14 -11.176 -6.032 4.278 1.00 75.22 H new ATOM 0 HH12 ARG A 14 -11.733 -4.796 3.144 1.00 75.22 H new ATOM 0 HH21 ARG A 14 -10.576 -2.097 5.093 1.00 44.23 H new ATOM 0 HH22 ARG A 14 -11.395 -2.578 3.604 1.00 44.23 H new ATOM 238 N THR A 15 -10.421 -10.157 9.492 1.00 24.21 N ATOM 239 CA THR A 15 -10.505 -11.574 9.825 1.00 5.41 C ATOM 240 C THR A 15 -9.973 -11.841 11.228 1.00 3.15 C ATOM 241 O THR A 15 -9.838 -12.991 11.643 1.00 31.32 O ATOM 242 CB THR A 15 -9.719 -12.435 8.818 1.00 12.11 C ATOM 243 OG1 THR A 15 -8.521 -12.930 9.426 1.00 11.24 O ATOM 244 CG2 THR A 15 -9.368 -11.630 7.576 1.00 72.22 C ATOM 0 H THR A 15 -9.473 -9.818 9.327 1.00 24.21 H new ATOM 0 HA THR A 15 -11.559 -11.847 9.781 1.00 5.41 H new ATOM 0 HB THR A 15 -10.349 -13.274 8.522 1.00 12.11 H new ATOM 0 HG1 THR A 15 -8.028 -13.478 8.780 1.00 11.24 H new ATOM 0 HG21 THR A 15 -8.813 -12.259 6.880 1.00 72.22 H new ATOM 0 HG22 THR A 15 -10.283 -11.280 7.099 1.00 72.22 H new ATOM 0 HG23 THR A 15 -8.756 -10.774 7.858 1.00 72.22 H new ATOM 252 N GLY A 16 -9.672 -10.770 11.957 1.00 50.34 N ATOM 253 CA GLY A 16 -9.159 -10.911 13.307 1.00 43.33 C ATOM 254 C GLY A 16 -8.039 -11.929 13.398 1.00 15.10 C ATOM 255 O GLY A 16 -8.018 -12.760 14.306 1.00 32.01 O ATOM 0 H GLY A 16 -9.774 -9.807 11.636 1.00 50.34 H new ATOM 0 HA2 GLY A 16 -8.797 -9.945 13.658 1.00 43.33 H new ATOM 0 HA3 GLY A 16 -9.970 -11.208 13.972 1.00 43.33 H new ATOM 259 N LYS A 17 -7.107 -11.866 12.454 1.00 65.50 N ATOM 260 CA LYS A 17 -5.978 -12.790 12.430 1.00 14.02 C ATOM 261 C LYS A 17 -4.792 -12.180 11.691 1.00 63.20 C ATOM 262 O LYS A 17 -4.959 -11.515 10.668 1.00 33.04 O ATOM 263 CB LYS A 17 -6.385 -14.107 11.765 1.00 20.03 C ATOM 264 CG LYS A 17 -7.306 -14.961 12.620 1.00 53.44 C ATOM 265 CD LYS A 17 -7.579 -16.308 11.971 1.00 5.34 C ATOM 266 CE LYS A 17 -8.326 -17.238 12.914 1.00 75.55 C ATOM 267 NZ LYS A 17 -7.425 -18.258 13.518 1.00 44.30 N ATOM 0 H LYS A 17 -7.110 -11.185 11.695 1.00 65.50 H new ATOM 0 HA LYS A 17 -5.679 -12.987 13.460 1.00 14.02 H new ATOM 0 HB2 LYS A 17 -6.880 -13.889 10.819 1.00 20.03 H new ATOM 0 HB3 LYS A 17 -5.487 -14.679 11.530 1.00 20.03 H new ATOM 0 HG2 LYS A 17 -6.856 -15.113 13.601 1.00 53.44 H new ATOM 0 HG3 LYS A 17 -8.247 -14.435 12.779 1.00 53.44 H new ATOM 0 HD2 LYS A 17 -8.163 -16.164 11.062 1.00 5.34 H new ATOM 0 HD3 LYS A 17 -6.636 -16.768 11.675 1.00 5.34 H new ATOM 0 HE2 LYS A 17 -8.794 -16.653 13.706 1.00 75.55 H new ATOM 0 HE3 LYS A 17 -9.128 -17.738 12.371 1.00 75.55 H new ATOM 0 HZ1 LYS A 17 -7.973 -18.872 14.154 1.00 44.30 H new ATOM 0 HZ2 LYS A 17 -6.998 -18.834 12.764 1.00 44.30 H new ATOM 0 HZ3 LYS A 17 -6.674 -17.782 14.058 1.00 44.30 H new ATOM 281 N CYS A 18 -3.592 -12.412 12.214 1.00 72.33 N ATOM 282 CA CYS A 18 -2.377 -11.887 11.603 1.00 21.23 C ATOM 283 C CYS A 18 -1.731 -12.929 10.694 1.00 53.43 C ATOM 284 O CYS A 18 -1.591 -14.092 11.069 1.00 72.33 O ATOM 285 CB CYS A 18 -1.385 -11.453 12.684 1.00 1.11 C ATOM 286 SG CYS A 18 -2.131 -10.478 14.030 1.00 73.01 S ATOM 0 H CYS A 18 -3.436 -12.960 13.060 1.00 72.33 H new ATOM 0 HA CYS A 18 -2.649 -11.021 10.999 1.00 21.23 H new ATOM 0 HB2 CYS A 18 -0.916 -12.340 13.109 1.00 1.11 H new ATOM 0 HB3 CYS A 18 -0.593 -10.865 12.220 1.00 1.11 H new ATOM 291 N GLN A 19 -1.340 -12.501 9.498 1.00 54.53 N ATOM 292 CA GLN A 19 -0.710 -13.396 8.535 1.00 51.01 C ATOM 293 C GLN A 19 0.501 -12.733 7.886 1.00 33.15 C ATOM 294 O GLN A 19 0.862 -11.607 8.229 1.00 14.01 O ATOM 295 CB GLN A 19 -1.715 -13.812 7.460 1.00 74.04 C ATOM 296 CG GLN A 19 -2.984 -12.974 7.456 1.00 63.04 C ATOM 297 CD GLN A 19 -4.120 -13.632 8.213 1.00 74.25 C ATOM 298 OE1 GLN A 19 -3.779 -14.444 9.206 1.00 73.52 O flip ATOM 299 NE2 GLN A 19 -5.293 -13.413 7.908 1.00 64.30 N flip ATOM 0 H GLN A 19 -1.448 -11.540 9.173 1.00 54.53 H new ATOM 0 HA GLN A 19 -0.372 -14.284 9.070 1.00 51.01 H new ATOM 0 HB2 GLN A 19 -1.239 -13.740 6.482 1.00 74.04 H new ATOM 0 HB3 GLN A 19 -1.981 -14.859 7.609 1.00 74.04 H new ATOM 0 HG2 GLN A 19 -2.773 -12.000 7.899 1.00 63.04 H new ATOM 0 HG3 GLN A 19 -3.294 -12.796 6.426 1.00 63.04 H new ATOM 0 HE21 GLN A 19 -5.510 -12.781 7.137 1.00 64.30 H new ATOM 0 HE22 GLN A 19 -6.047 -13.863 8.426 1.00 64.30 H new ATOM 308 N ARG A 20 1.124 -13.439 6.949 1.00 42.02 N ATOM 309 CA ARG A 20 2.296 -12.919 6.254 1.00 74.33 C ATOM 310 C ARG A 20 1.955 -12.557 4.811 1.00 4.52 C ATOM 311 O ARG A 20 1.484 -13.396 4.044 1.00 1.15 O ATOM 312 CB ARG A 20 3.428 -13.948 6.279 1.00 52.23 C ATOM 313 CG ARG A 20 3.862 -14.342 7.681 1.00 33.11 C ATOM 314 CD ARG A 20 3.631 -15.823 7.940 1.00 43.31 C ATOM 315 NE ARG A 20 4.853 -16.605 7.768 1.00 55.01 N ATOM 316 CZ ARG A 20 4.895 -17.930 7.854 1.00 11.24 C ATOM 317 NH1 ARG A 20 3.790 -18.617 8.109 1.00 53.42 N ATOM 318 NH2 ARG A 20 6.045 -18.570 7.686 1.00 73.44 N ATOM 0 H ARG A 20 0.837 -14.372 6.653 1.00 42.02 H new ATOM 0 HA ARG A 20 2.623 -12.016 6.770 1.00 74.33 H new ATOM 0 HB2 ARG A 20 3.108 -14.841 5.743 1.00 52.23 H new ATOM 0 HB3 ARG A 20 4.286 -13.544 5.742 1.00 52.23 H new ATOM 0 HG2 ARG A 20 4.918 -14.108 7.815 1.00 33.11 H new ATOM 0 HG3 ARG A 20 3.310 -13.753 8.413 1.00 33.11 H new ATOM 0 HD2 ARG A 20 3.253 -15.959 8.953 1.00 43.31 H new ATOM 0 HD3 ARG A 20 2.864 -16.195 7.261 1.00 43.31 H new ATOM 0 HE ARG A 20 5.721 -16.107 7.571 1.00 55.01 H new ATOM 0 HH11 ARG A 20 2.904 -18.128 8.240 1.00 53.42 H new ATOM 0 HH12 ARG A 20 3.826 -19.634 8.174 1.00 53.42 H new ATOM 0 HH21 ARG A 20 6.897 -18.045 7.491 1.00 73.44 H new ATOM 0 HH22 ARG A 20 6.077 -19.587 7.752 1.00 73.44 H new ATOM 332 N MET A 21 2.197 -11.301 4.449 1.00 2.25 N ATOM 333 CA MET A 21 1.917 -10.827 3.099 1.00 71.41 C ATOM 334 C MET A 21 3.149 -10.168 2.487 1.00 12.45 C ATOM 335 O MET A 21 4.189 -10.806 2.320 1.00 52.33 O ATOM 336 CB MET A 21 0.749 -9.839 3.114 1.00 61.21 C ATOM 337 CG MET A 21 0.956 -8.669 4.061 1.00 12.44 C ATOM 338 SD MET A 21 1.782 -7.274 3.272 1.00 12.31 S ATOM 339 CE MET A 21 1.547 -5.998 4.508 1.00 63.25 C ATOM 0 H MET A 21 2.586 -10.593 5.072 1.00 2.25 H new ATOM 0 HA MET A 21 1.647 -11.688 2.488 1.00 71.41 H new ATOM 0 HB2 MET A 21 0.594 -9.456 2.105 1.00 61.21 H new ATOM 0 HB3 MET A 21 -0.161 -10.369 3.397 1.00 61.21 H new ATOM 0 HG2 MET A 21 -0.010 -8.343 4.446 1.00 12.44 H new ATOM 0 HG3 MET A 21 1.546 -8.999 4.916 1.00 12.44 H new ATOM 0 HE1 MET A 21 2.005 -5.070 4.165 1.00 63.25 H new ATOM 0 HE2 MET A 21 0.481 -5.839 4.669 1.00 63.25 H new ATOM 0 HE3 MET A 21 2.013 -6.308 5.444 1.00 63.25 H new