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 Set 1.1: A 10 TYR OH : rot 165:sc= -0.513 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.3 K(o=-0.81,f=-1.9) USER MOD Single : A 15 THR OG1 : rot -4:sc= 0.0102 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.29 K(o=-2.3,f=-4.6!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.420 -9.778 3.718 1.00 32.30 N ATOM 94 CA PRO A 7 7.524 -10.817 4.236 1.00 52.34 C ATOM 95 C PRO A 7 7.137 -10.576 5.691 1.00 51.12 C ATOM 96 O PRO A 7 6.936 -11.521 6.454 1.00 62.21 O ATOM 97 CB PRO A 7 8.353 -12.097 4.108 1.00 41.24 C ATOM 98 CG PRO A 7 9.769 -11.636 4.145 1.00 24.14 C ATOM 99 CD PRO A 7 9.783 -10.285 3.486 1.00 11.30 C ATOM 0 HA PRO A 7 6.580 -10.849 3.692 1.00 52.34 H new ATOM 0 HB2 PRO A 7 8.141 -12.789 4.923 1.00 41.24 H new ATOM 0 HB3 PRO A 7 8.131 -12.621 3.178 1.00 41.24 H new ATOM 0 HG2 PRO A 7 10.132 -11.573 5.171 1.00 24.14 H new ATOM 0 HG3 PRO A 7 10.420 -12.334 3.618 1.00 24.14 H new ATOM 0 HD2 PRO A 7 10.535 -9.631 3.926 1.00 11.30 H new ATOM 0 HD3 PRO A 7 10.008 -10.359 2.422 1.00 11.30 H new ATOM 107 N ILE A 8 7.034 -9.306 6.068 1.00 34.13 N ATOM 108 CA ILE A 8 6.669 -8.942 7.432 1.00 70.41 C ATOM 109 C ILE A 8 5.279 -9.460 7.786 1.00 52.52 C ATOM 110 O ILE A 8 4.562 -9.977 6.929 1.00 35.11 O ATOM 111 CB ILE A 8 6.704 -7.416 7.636 1.00 60.30 C ATOM 112 CG1 ILE A 8 6.130 -6.703 6.410 1.00 13.44 C ATOM 113 CG2 ILE A 8 8.127 -6.951 7.908 1.00 13.14 C ATOM 114 CD1 ILE A 8 4.778 -7.230 5.982 1.00 65.51 C ATOM 0 H ILE A 8 7.198 -8.512 5.449 1.00 34.13 H new ATOM 0 HA ILE A 8 7.405 -9.405 8.090 1.00 70.41 H new ATOM 0 HB ILE A 8 6.089 -7.165 8.500 1.00 60.30 H new ATOM 0 HG12 ILE A 8 6.044 -5.638 6.626 1.00 13.44 H new ATOM 0 HG13 ILE A 8 6.830 -6.804 5.580 1.00 13.44 H new ATOM 0 HG21 ILE A 8 8.136 -5.870 8.050 1.00 13.14 H new ATOM 0 HG22 ILE A 8 8.503 -7.438 8.807 1.00 13.14 H new ATOM 0 HG23 ILE A 8 8.763 -7.211 7.062 1.00 13.14 H new ATOM 0 HD11 ILE A 8 4.433 -6.678 5.108 1.00 65.51 H new ATOM 0 HD12 ILE A 8 4.862 -8.288 5.734 1.00 65.51 H new ATOM 0 HD13 ILE A 8 4.064 -7.104 6.796 1.00 65.51 H new ATOM 126 N ILE A 9 4.904 -9.314 9.052 1.00 22.33 N ATOM 127 CA ILE A 9 3.599 -9.764 9.519 1.00 55.04 C ATOM 128 C ILE A 9 2.568 -8.643 9.433 1.00 62.11 C ATOM 129 O ILE A 9 2.873 -7.483 9.711 1.00 32.13 O ATOM 130 CB ILE A 9 3.665 -10.276 10.970 1.00 55.52 C ATOM 131 CG1 ILE A 9 2.256 -10.549 11.502 1.00 62.23 C ATOM 132 CG2 ILE A 9 4.384 -9.268 11.854 1.00 22.22 C ATOM 133 CD1 ILE A 9 1.512 -11.612 10.723 1.00 3.34 C ATOM 0 H ILE A 9 5.486 -8.887 9.773 1.00 22.33 H new ATOM 0 HA ILE A 9 3.296 -10.584 8.867 1.00 55.04 H new ATOM 0 HB ILE A 9 4.226 -11.210 10.985 1.00 55.52 H new ATOM 0 HG12 ILE A 9 2.323 -10.855 12.546 1.00 62.23 H new ATOM 0 HG13 ILE A 9 1.681 -9.623 11.478 1.00 62.23 H new ATOM 0 HG21 ILE A 9 4.423 -9.643 12.877 1.00 22.22 H new ATOM 0 HG22 ILE A 9 5.398 -9.118 11.484 1.00 22.22 H new ATOM 0 HG23 ILE A 9 3.847 -8.320 11.836 1.00 22.22 H new ATOM 0 HD11 ILE A 9 0.521 -11.753 11.155 1.00 3.34 H new ATOM 0 HD12 ILE A 9 1.413 -11.299 9.684 1.00 3.34 H new ATOM 0 HD13 ILE A 9 2.065 -12.550 10.768 1.00 3.34 H new ATOM 145 N TYR A 10 1.347 -8.998 9.048 1.00 44.33 N ATOM 146 CA TYR A 10 0.271 -8.022 8.925 1.00 41.32 C ATOM 147 C TYR A 10 -1.012 -8.542 9.565 1.00 0.05 C ATOM 148 O TYR A 10 -1.417 -9.682 9.336 1.00 62.11 O ATOM 149 CB TYR A 10 0.021 -7.690 7.453 1.00 41.33 C ATOM 150 CG TYR A 10 -0.940 -8.638 6.773 1.00 71.51 C ATOM 151 CD1 TYR A 10 -2.278 -8.302 6.607 1.00 71.02 C ATOM 152 CD2 TYR A 10 -0.511 -9.871 6.298 1.00 60.45 C ATOM 153 CE1 TYR A 10 -3.160 -9.166 5.987 1.00 52.20 C ATOM 154 CE2 TYR A 10 -1.386 -10.741 5.675 1.00 4.21 C ATOM 155 CZ TYR A 10 -2.709 -10.384 5.522 1.00 11.34 C ATOM 156 OH TYR A 10 -3.584 -11.248 4.904 1.00 1.53 O ATOM 0 H TYR A 10 1.078 -9.954 8.816 1.00 44.33 H new ATOM 0 HA TYR A 10 0.576 -7.116 9.449 1.00 41.32 H new ATOM 0 HB2 TYR A 10 -0.370 -6.675 7.380 1.00 41.33 H new ATOM 0 HB3 TYR A 10 0.971 -7.705 6.919 1.00 41.33 H new ATOM 0 HD1 TYR A 10 -2.635 -7.349 6.969 1.00 71.02 H new ATOM 0 HD2 TYR A 10 0.524 -10.155 6.418 1.00 60.45 H new ATOM 0 HE1 TYR A 10 -4.197 -8.889 5.867 1.00 52.20 H new ATOM 0 HE2 TYR A 10 -1.035 -11.695 5.310 1.00 4.21 H new ATOM 0 HH TYR A 10 -3.079 -11.941 4.429 1.00 1.53 H new ATOM 166 N CYS A 11 -1.648 -7.697 10.370 1.00 33.41 N ATOM 167 CA CYS A 11 -2.886 -8.069 11.045 1.00 22.02 C ATOM 168 C CYS A 11 -4.101 -7.591 10.256 1.00 40.32 C ATOM 169 O CYS A 11 -4.323 -6.390 10.105 1.00 22.15 O ATOM 170 CB CYS A 11 -2.917 -7.481 12.457 1.00 15.13 C ATOM 171 SG CYS A 11 -1.791 -8.302 13.630 1.00 3.40 S ATOM 0 H CYS A 11 -1.326 -6.750 10.571 1.00 33.41 H new ATOM 0 HA CYS A 11 -2.923 -9.156 11.110 1.00 22.02 H new ATOM 0 HB2 CYS A 11 -2.661 -6.423 12.404 1.00 15.13 H new ATOM 0 HB3 CYS A 11 -3.935 -7.543 12.843 1.00 15.13 H new ATOM 176 N ASN A 12 -4.885 -8.540 9.754 1.00 44.31 N ATOM 177 CA ASN A 12 -6.077 -8.216 8.980 1.00 53.34 C ATOM 178 C ASN A 12 -7.308 -8.148 9.879 1.00 41.22 C ATOM 179 O ASN A 12 -7.936 -9.167 10.166 1.00 54.31 O ATOM 180 CB ASN A 12 -6.293 -9.255 7.878 1.00 35.41 C ATOM 181 CG ASN A 12 -6.702 -8.625 6.561 1.00 74.44 C ATOM 182 OD1 ASN A 12 -7.145 -7.477 6.520 1.00 72.42 O ATOM 183 ND2 ASN A 12 -6.556 -9.376 5.475 1.00 23.22 N ATOM 0 H ASN A 12 -4.716 -9.539 9.870 1.00 44.31 H new ATOM 0 HA ASN A 12 -5.928 -7.237 8.523 1.00 53.34 H new ATOM 0 HB2 ASN A 12 -5.375 -9.825 7.735 1.00 35.41 H new ATOM 0 HB3 ASN A 12 -7.061 -9.961 8.194 1.00 35.41 H new ATOM 0 HD21 ASN A 12 -6.815 -9.006 4.560 1.00 23.22 H new ATOM 0 HD22 ASN A 12 -6.185 -10.323 5.556 1.00 23.22 H new ATOM 190 N ARG A 13 -7.646 -6.940 10.320 1.00 70.54 N ATOM 191 CA ARG A 13 -8.801 -6.739 11.187 1.00 62.45 C ATOM 192 C ARG A 13 -10.061 -7.329 10.559 1.00 24.25 C ATOM 193 O ARG A 13 -11.012 -7.675 11.261 1.00 44.12 O ATOM 194 CB ARG A 13 -9.005 -5.248 11.462 1.00 72.53 C ATOM 195 CG ARG A 13 -8.955 -4.889 12.938 1.00 60.13 C ATOM 196 CD ARG A 13 -9.841 -3.693 13.250 1.00 31.53 C ATOM 197 NE ARG A 13 -10.953 -4.050 14.128 1.00 65.51 N ATOM 198 CZ ARG A 13 -11.745 -3.158 14.711 1.00 44.30 C ATOM 199 NH1 ARG A 13 -11.549 -1.862 14.510 1.00 0.23 N ATOM 200 NH2 ARG A 13 -12.735 -3.561 15.496 1.00 14.43 N ATOM 0 H ARG A 13 -7.137 -6.086 10.091 1.00 70.54 H new ATOM 0 HA ARG A 13 -8.611 -7.253 12.129 1.00 62.45 H new ATOM 0 HB2 ARG A 13 -8.239 -4.681 10.933 1.00 72.53 H new ATOM 0 HB3 ARG A 13 -9.968 -4.940 11.054 1.00 72.53 H new ATOM 0 HG2 ARG A 13 -9.274 -5.745 13.533 1.00 60.13 H new ATOM 0 HG3 ARG A 13 -7.927 -4.667 13.225 1.00 60.13 H new ATOM 0 HD2 ARG A 13 -9.244 -2.912 13.721 1.00 31.53 H new ATOM 0 HD3 ARG A 13 -10.232 -3.279 12.320 1.00 31.53 H new ATOM 0 HE ARG A 13 -11.131 -5.039 14.303 1.00 65.51 H new ATOM 0 HH11 ARG A 13 -10.789 -1.549 13.907 1.00 0.23 H new ATOM 0 HH12 ARG A 13 -12.159 -1.178 14.959 1.00 0.23 H new ATOM 0 HH21 ARG A 13 -12.889 -4.557 15.652 1.00 14.43 H new ATOM 0 HH22 ARG A 13 -13.343 -2.875 15.943 1.00 14.43 H new ATOM 214 N ARG A 14 -10.060 -7.441 9.235 1.00 2.42 N ATOM 215 CA ARG A 14 -11.203 -7.987 8.514 1.00 40.33 C ATOM 216 C ARG A 14 -11.522 -9.400 8.991 1.00 32.41 C ATOM 217 O ARG A 14 -12.688 -9.777 9.116 1.00 30.31 O ATOM 218 CB ARG A 14 -10.927 -7.995 7.009 1.00 22.21 C ATOM 219 CG ARG A 14 -10.793 -6.606 6.407 1.00 65.24 C ATOM 220 CD ARG A 14 -12.039 -5.771 6.650 1.00 55.41 C ATOM 221 NE ARG A 14 -13.245 -6.429 6.154 1.00 30.00 N ATOM 222 CZ ARG A 14 -14.472 -6.114 6.554 1.00 41.22 C ATOM 223 NH1 ARG A 14 -14.655 -5.154 7.450 1.00 24.34 N ATOM 224 NH2 ARG A 14 -15.519 -6.759 6.056 1.00 14.40 N ATOM 0 H ARG A 14 -9.280 -7.161 8.640 1.00 2.42 H new ATOM 0 HA ARG A 14 -12.065 -7.351 8.715 1.00 40.33 H new ATOM 0 HB2 ARG A 14 -10.011 -8.554 6.819 1.00 22.21 H new ATOM 0 HB3 ARG A 14 -11.734 -8.525 6.503 1.00 22.21 H new ATOM 0 HG2 ARG A 14 -9.927 -6.103 6.838 1.00 65.24 H new ATOM 0 HG3 ARG A 14 -10.613 -6.689 5.335 1.00 65.24 H new ATOM 0 HD2 ARG A 14 -12.144 -5.579 7.718 1.00 55.41 H new ATOM 0 HD3 ARG A 14 -11.927 -4.803 6.162 1.00 55.41 H new ATOM 0 HE ARG A 14 -13.139 -7.171 5.462 1.00 30.00 H new ATOM 0 HH11 ARG A 14 -13.852 -4.655 7.834 1.00 24.34 H new ATOM 0 HH12 ARG A 14 -15.598 -4.914 7.755 1.00 24.34 H new ATOM 0 HH21 ARG A 14 -15.382 -7.497 5.366 1.00 14.40 H new ATOM 0 HH22 ARG A 14 -16.461 -6.517 6.364 1.00 14.40 H new ATOM 238 N THR A 15 -10.478 -10.180 9.256 1.00 14.02 N ATOM 239 CA THR A 15 -10.647 -11.552 9.718 1.00 61.02 C ATOM 240 C THR A 15 -10.051 -11.741 11.108 1.00 32.42 C ATOM 241 O THR A 15 -9.958 -12.862 11.607 1.00 72.11 O ATOM 242 CB THR A 15 -9.991 -12.555 8.750 1.00 53.01 C ATOM 243 OG1 THR A 15 -9.939 -13.854 9.351 1.00 54.40 O ATOM 244 CG2 THR A 15 -8.586 -12.107 8.376 1.00 34.02 C ATOM 0 H THR A 15 -9.507 -9.885 9.158 1.00 14.02 H new ATOM 0 HA THR A 15 -11.719 -11.743 9.756 1.00 61.02 H new ATOM 0 HB THR A 15 -10.595 -12.599 7.843 1.00 53.01 H new ATOM 0 HG1 THR A 15 -10.279 -13.804 10.269 1.00 54.40 H new ATOM 0 HG21 THR A 15 -8.143 -12.831 7.692 1.00 34.02 H new ATOM 0 HG22 THR A 15 -8.632 -11.131 7.892 1.00 34.02 H new ATOM 0 HG23 THR A 15 -7.975 -12.037 9.276 1.00 34.02 H new ATOM 252 N GLY A 16 -9.649 -10.637 11.730 1.00 31.23 N ATOM 253 CA GLY A 16 -9.068 -10.704 13.058 1.00 2.23 C ATOM 254 C GLY A 16 -7.962 -11.736 13.156 1.00 0.00 C ATOM 255 O GLY A 16 -7.955 -12.566 14.066 1.00 40.34 O ATOM 0 H GLY A 16 -9.715 -9.698 11.338 1.00 31.23 H new ATOM 0 HA2 GLY A 16 -8.672 -9.725 13.328 1.00 2.23 H new ATOM 0 HA3 GLY A 16 -9.848 -10.942 13.781 1.00 2.23 H new ATOM 259 N LYS A 17 -7.025 -11.687 12.216 1.00 65.13 N ATOM 260 CA LYS A 17 -5.908 -12.625 12.198 1.00 12.11 C ATOM 261 C LYS A 17 -4.711 -12.032 11.462 1.00 71.13 C ATOM 262 O LYS A 17 -4.864 -11.391 10.422 1.00 55.33 O ATOM 263 CB LYS A 17 -6.329 -13.938 11.535 1.00 70.31 C ATOM 264 CG LYS A 17 -7.264 -14.778 12.388 1.00 70.11 C ATOM 265 CD LYS A 17 -7.549 -16.124 11.743 1.00 31.22 C ATOM 266 CE LYS A 17 -8.756 -16.056 10.821 1.00 55.12 C ATOM 267 NZ LYS A 17 -9.257 -17.411 10.461 1.00 32.41 N ATOM 0 H LYS A 17 -7.016 -11.007 11.456 1.00 65.13 H new ATOM 0 HA LYS A 17 -5.616 -12.823 13.229 1.00 12.11 H new ATOM 0 HB2 LYS A 17 -6.818 -13.716 10.586 1.00 70.31 H new ATOM 0 HB3 LYS A 17 -5.437 -14.522 11.306 1.00 70.31 H new ATOM 0 HG2 LYS A 17 -6.821 -14.932 13.372 1.00 70.11 H new ATOM 0 HG3 LYS A 17 -8.200 -14.241 12.540 1.00 70.11 H new ATOM 0 HD2 LYS A 17 -6.676 -16.450 11.178 1.00 31.22 H new ATOM 0 HD3 LYS A 17 -7.724 -16.870 12.518 1.00 31.22 H new ATOM 0 HE2 LYS A 17 -9.552 -15.492 11.306 1.00 55.12 H new ATOM 0 HE3 LYS A 17 -8.489 -15.515 9.913 1.00 55.12 H new ATOM 0 HZ1 LYS A 17 -10.080 -17.321 9.832 1.00 32.41 H new ATOM 0 HZ2 LYS A 17 -8.506 -17.941 9.975 1.00 32.41 H new ATOM 0 HZ3 LYS A 17 -9.536 -17.919 11.325 1.00 32.41 H new ATOM 281 N CYS A 18 -3.519 -12.252 12.006 1.00 11.33 N ATOM 282 CA CYS A 18 -2.295 -11.740 11.401 1.00 34.50 C ATOM 283 C CYS A 18 -1.629 -12.807 10.537 1.00 72.22 C ATOM 284 O CYS A 18 -1.501 -13.960 10.947 1.00 64.30 O ATOM 285 CB CYS A 18 -1.325 -11.267 12.485 1.00 63.12 C ATOM 286 SG CYS A 18 -2.092 -10.224 13.766 1.00 31.33 S ATOM 0 H CYS A 18 -3.374 -12.782 12.865 1.00 11.33 H new ATOM 0 HA CYS A 18 -2.559 -10.895 10.765 1.00 34.50 H new ATOM 0 HB2 CYS A 18 -0.877 -12.139 12.962 1.00 63.12 H new ATOM 0 HB3 CYS A 18 -0.515 -10.709 12.015 1.00 63.12 H new ATOM 291 N GLN A 19 -1.208 -12.413 9.340 1.00 42.34 N ATOM 292 CA GLN A 19 -0.555 -13.335 8.418 1.00 74.12 C ATOM 293 C GLN A 19 0.652 -12.680 7.755 1.00 10.35 C ATOM 294 O GLN A 19 0.994 -11.536 8.058 1.00 33.43 O ATOM 295 CB GLN A 19 -1.544 -13.807 7.350 1.00 11.22 C ATOM 296 CG GLN A 19 -2.841 -13.014 7.329 1.00 41.10 C ATOM 297 CD GLN A 19 -3.852 -13.522 8.338 1.00 50.32 C ATOM 298 OE1 GLN A 19 -3.530 -14.344 9.197 1.00 55.45 O ATOM 299 NE2 GLN A 19 -5.083 -13.034 8.240 1.00 51.34 N ATOM 0 H GLN A 19 -1.307 -11.462 8.986 1.00 42.34 H new ATOM 0 HA GLN A 19 -0.209 -14.196 8.990 1.00 74.12 H new ATOM 0 HB2 GLN A 19 -1.069 -13.738 6.371 1.00 11.22 H new ATOM 0 HB3 GLN A 19 -1.774 -14.859 7.519 1.00 11.22 H new ATOM 0 HG2 GLN A 19 -2.625 -11.965 7.534 1.00 41.10 H new ATOM 0 HG3 GLN A 19 -3.275 -13.061 6.330 1.00 41.10 H new ATOM 0 HE21 GLN A 19 -5.306 -12.354 7.513 1.00 51.34 H new ATOM 0 HE22 GLN A 19 -5.806 -13.339 8.892 1.00 51.34 H new ATOM 308 N ARG A 20 1.294 -13.411 6.851 1.00 61.42 N ATOM 309 CA ARG A 20 2.465 -12.902 6.147 1.00 54.41 C ATOM 310 C ARG A 20 2.157 -12.681 4.669 1.00 53.22 C ATOM 311 O ARG A 20 1.730 -13.599 3.970 1.00 75.12 O ATOM 312 CB ARG A 20 3.638 -13.872 6.295 1.00 50.11 C ATOM 313 CG ARG A 20 3.972 -14.208 7.739 1.00 2.42 C ATOM 314 CD ARG A 20 3.746 -15.682 8.035 1.00 14.23 C ATOM 315 NE ARG A 20 3.319 -15.904 9.414 1.00 10.12 N ATOM 316 CZ ARG A 20 3.085 -17.107 9.926 1.00 1.05 C ATOM 317 NH1 ARG A 20 3.236 -18.191 9.178 1.00 43.32 N ATOM 318 NH2 ARG A 20 2.700 -17.228 11.190 1.00 13.24 N ATOM 0 H ARG A 20 1.023 -14.359 6.588 1.00 61.42 H new ATOM 0 HA ARG A 20 2.737 -11.944 6.591 1.00 54.41 H new ATOM 0 HB2 ARG A 20 3.406 -14.793 5.761 1.00 50.11 H new ATOM 0 HB3 ARG A 20 4.518 -13.440 5.818 1.00 50.11 H new ATOM 0 HG2 ARG A 20 5.011 -13.950 7.943 1.00 2.42 H new ATOM 0 HG3 ARG A 20 3.357 -13.604 8.406 1.00 2.42 H new ATOM 0 HD2 ARG A 20 2.992 -16.077 7.354 1.00 14.23 H new ATOM 0 HD3 ARG A 20 4.666 -16.235 7.847 1.00 14.23 H new ATOM 0 HE ARG A 20 3.194 -15.091 10.017 1.00 10.12 H new ATOM 0 HH11 ARG A 20 3.533 -18.103 8.206 1.00 43.32 H new ATOM 0 HH12 ARG A 20 3.055 -19.113 9.574 1.00 43.32 H new ATOM 0 HH21 ARG A 20 2.583 -16.397 11.769 1.00 13.24 H new ATOM 0 HH22 ARG A 20 2.521 -18.152 11.582 1.00 13.24 H new ATOM 332 N MET A 21 2.376 -11.457 4.200 1.00 2.44 N ATOM 333 CA MET A 21 2.123 -11.116 2.805 1.00 13.33 C ATOM 334 C MET A 21 3.419 -10.748 2.091 1.00 5.12 C ATOM 335 O MET A 21 4.440 -10.490 2.730 1.00 5.00 O ATOM 336 CB MET A 21 1.130 -9.955 2.714 1.00 73.41 C ATOM 337 CG MET A 21 1.416 -8.831 3.696 1.00 22.54 C ATOM 338 SD MET A 21 0.179 -7.521 3.633 1.00 62.23 S ATOM 339 CE MET A 21 1.217 -6.090 3.342 1.00 35.15 C ATOM 0 H MET A 21 2.728 -10.685 4.766 1.00 2.44 H new ATOM 0 HA MET A 21 1.695 -11.991 2.315 1.00 13.33 H new ATOM 0 HB2 MET A 21 1.145 -9.554 1.701 1.00 73.41 H new ATOM 0 HB3 MET A 21 0.124 -10.334 2.892 1.00 73.41 H new ATOM 0 HG2 MET A 21 1.457 -9.238 4.706 1.00 22.54 H new ATOM 0 HG3 MET A 21 2.398 -8.409 3.483 1.00 22.54 H new ATOM 0 HE1 MET A 21 0.596 -5.197 3.278 1.00 35.15 H new ATOM 0 HE2 MET A 21 1.926 -5.981 4.163 1.00 35.15 H new ATOM 0 HE3 MET A 21 1.762 -6.220 2.407 1.00 35.15 H new