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 10 TYR OH : rot -15:sc= -0.565 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.816 F(o=-2.1,f=-1.4) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.52 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.35 K(o=-2.4,f=-4.5!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.435 -9.930 3.696 1.00 44.14 N ATOM 94 CA PRO A 7 7.427 -10.880 4.174 1.00 53.01 C ATOM 95 C PRO A 7 7.034 -10.627 5.626 1.00 63.04 C ATOM 96 O PRO A 7 6.850 -11.566 6.401 1.00 55.32 O ATOM 97 CB PRO A 7 8.123 -12.236 4.037 1.00 64.12 C ATOM 98 CG PRO A 7 9.578 -11.924 4.112 1.00 1.15 C ATOM 99 CD PRO A 7 9.744 -10.569 3.481 1.00 64.40 C ATOM 0 HA PRO A 7 6.497 -10.804 3.611 1.00 53.01 H new ATOM 0 HB2 PRO A 7 7.823 -12.917 4.833 1.00 64.12 H new ATOM 0 HB3 PRO A 7 7.869 -12.718 3.093 1.00 64.12 H new ATOM 0 HG2 PRO A 7 9.923 -11.918 5.146 1.00 1.15 H new ATOM 0 HG3 PRO A 7 10.166 -12.675 3.584 1.00 1.15 H new ATOM 0 HD2 PRO A 7 10.549 -10.003 3.950 1.00 64.40 H new ATOM 0 HD3 PRO A 7 9.984 -10.646 2.421 1.00 64.40 H new ATOM 107 N ILE A 8 6.909 -9.354 5.986 1.00 35.54 N ATOM 108 CA ILE A 8 6.536 -8.979 7.345 1.00 64.41 C ATOM 109 C ILE A 8 5.149 -9.504 7.700 1.00 64.52 C ATOM 110 O ILE A 8 4.389 -9.918 6.824 1.00 14.03 O ATOM 111 CB ILE A 8 6.558 -7.451 7.533 1.00 50.01 C ATOM 112 CG1 ILE A 8 5.274 -6.829 6.980 1.00 62.04 C ATOM 113 CG2 ILE A 8 7.780 -6.851 6.853 1.00 55.11 C ATOM 114 CD1 ILE A 8 5.059 -7.097 5.506 1.00 2.24 C ATOM 0 H ILE A 8 7.060 -8.566 5.357 1.00 35.54 H new ATOM 0 HA ILE A 8 7.273 -9.430 8.010 1.00 64.41 H new ATOM 0 HB ILE A 8 6.616 -7.231 8.599 1.00 50.01 H new ATOM 0 HG12 ILE A 8 4.422 -7.216 7.539 1.00 62.04 H new ATOM 0 HG13 ILE A 8 5.301 -5.752 7.145 1.00 62.04 H new ATOM 0 HG21 ILE A 8 7.781 -5.770 6.995 1.00 55.11 H new ATOM 0 HG22 ILE A 8 8.684 -7.275 7.289 1.00 55.11 H new ATOM 0 HG23 ILE A 8 7.751 -7.077 5.787 1.00 55.11 H new ATOM 0 HD11 ILE A 8 4.130 -6.627 5.182 1.00 2.24 H new ATOM 0 HD12 ILE A 8 5.892 -6.686 4.936 1.00 2.24 H new ATOM 0 HD13 ILE A 8 4.999 -8.172 5.337 1.00 2.24 H new ATOM 126 N ILE A 9 4.827 -9.483 8.989 1.00 72.24 N ATOM 127 CA ILE A 9 3.530 -9.954 9.459 1.00 70.43 C ATOM 128 C ILE A 9 2.522 -8.812 9.528 1.00 3.04 C ATOM 129 O ILE A 9 2.863 -7.692 9.911 1.00 31.41 O ATOM 130 CB ILE A 9 3.640 -10.613 10.847 1.00 54.43 C ATOM 131 CG1 ILE A 9 2.247 -10.911 11.405 1.00 13.13 C ATOM 132 CG2 ILE A 9 4.417 -9.716 11.798 1.00 10.34 C ATOM 133 CD1 ILE A 9 1.449 -11.875 10.556 1.00 71.32 C ATOM 0 H ILE A 9 5.446 -9.145 9.726 1.00 72.24 H new ATOM 0 HA ILE A 9 3.184 -10.697 8.740 1.00 70.43 H new ATOM 0 HB ILE A 9 4.179 -11.555 10.745 1.00 54.43 H new ATOM 0 HG12 ILE A 9 2.347 -11.322 12.410 1.00 13.13 H new ATOM 0 HG13 ILE A 9 1.694 -9.976 11.496 1.00 13.13 H new ATOM 0 HG21 ILE A 9 4.487 -10.195 12.775 1.00 10.34 H new ATOM 0 HG22 ILE A 9 5.419 -9.549 11.404 1.00 10.34 H new ATOM 0 HG23 ILE A 9 3.903 -8.760 11.898 1.00 10.34 H new ATOM 0 HD11 ILE A 9 0.473 -12.040 11.012 1.00 71.32 H new ATOM 0 HD12 ILE A 9 1.317 -11.458 9.558 1.00 71.32 H new ATOM 0 HD13 ILE A 9 1.981 -12.824 10.485 1.00 71.32 H new ATOM 145 N TYR A 10 1.280 -9.103 9.158 1.00 43.22 N ATOM 146 CA TYR A 10 0.222 -8.100 9.178 1.00 42.24 C ATOM 147 C TYR A 10 -1.047 -8.660 9.813 1.00 52.55 C ATOM 148 O TYR A 10 -1.484 -9.763 9.486 1.00 34.40 O ATOM 149 CB TYR A 10 -0.076 -7.614 7.758 1.00 63.30 C ATOM 150 CG TYR A 10 -1.079 -8.473 7.022 1.00 34.24 C ATOM 151 CD1 TYR A 10 -0.692 -9.658 6.409 1.00 23.44 C ATOM 152 CD2 TYR A 10 -2.415 -8.099 6.939 1.00 21.34 C ATOM 153 CE1 TYR A 10 -1.605 -10.446 5.736 1.00 61.14 C ATOM 154 CE2 TYR A 10 -3.335 -8.881 6.269 1.00 33.41 C ATOM 155 CZ TYR A 10 -2.926 -10.054 5.669 1.00 45.44 C ATOM 156 OH TYR A 10 -3.839 -10.835 4.999 1.00 51.23 O ATOM 0 H TYR A 10 0.981 -10.025 8.841 1.00 43.22 H new ATOM 0 HA TYR A 10 0.566 -7.258 9.778 1.00 42.24 H new ATOM 0 HB2 TYR A 10 -0.451 -6.591 7.804 1.00 63.30 H new ATOM 0 HB3 TYR A 10 0.854 -7.588 7.189 1.00 63.30 H new ATOM 0 HD1 TYR A 10 0.341 -9.969 6.460 1.00 23.44 H new ATOM 0 HD2 TYR A 10 -2.739 -7.181 7.407 1.00 21.34 H new ATOM 0 HE1 TYR A 10 -1.287 -11.364 5.265 1.00 61.14 H new ATOM 0 HE2 TYR A 10 -4.370 -8.576 6.215 1.00 33.41 H new ATOM 0 HH TYR A 10 -3.365 -11.484 4.438 1.00 51.23 H new ATOM 166 N CYS A 11 -1.635 -7.889 10.722 1.00 71.32 N ATOM 167 CA CYS A 11 -2.854 -8.305 11.404 1.00 35.40 C ATOM 168 C CYS A 11 -4.086 -7.714 10.725 1.00 35.10 C ATOM 169 O CYS A 11 -4.280 -6.499 10.717 1.00 35.33 O ATOM 170 CB CYS A 11 -2.813 -7.878 12.872 1.00 14.15 C ATOM 171 SG CYS A 11 -1.640 -8.829 13.891 1.00 3.50 S ATOM 0 H CYS A 11 -1.286 -6.973 11.003 1.00 71.32 H new ATOM 0 HA CYS A 11 -2.918 -9.392 11.350 1.00 35.40 H new ATOM 0 HB2 CYS A 11 -2.550 -6.822 12.925 1.00 14.15 H new ATOM 0 HB3 CYS A 11 -3.812 -7.979 13.297 1.00 14.15 H new ATOM 176 N ASN A 12 -4.916 -8.583 10.156 1.00 0.11 N ATOM 177 CA ASN A 12 -6.129 -8.147 9.474 1.00 33.22 C ATOM 178 C ASN A 12 -7.318 -8.139 10.431 1.00 43.51 C ATOM 179 O ASN A 12 -8.006 -9.147 10.591 1.00 0.41 O ATOM 180 CB ASN A 12 -6.426 -9.061 8.283 1.00 2.50 C ATOM 181 CG ASN A 12 -6.972 -8.298 7.091 1.00 3.34 C ATOM 182 OD1 ASN A 12 -7.842 -7.330 7.357 1.00 21.23 O flip ATOM 183 ND2 ASN A 12 -6.615 -8.575 5.946 1.00 62.34 N flip ATOM 0 H ASN A 12 -4.771 -9.593 10.154 1.00 0.11 H new ATOM 0 HA ASN A 12 -5.968 -7.131 9.113 1.00 33.22 H new ATOM 0 HB2 ASN A 12 -5.514 -9.581 7.991 1.00 2.50 H new ATOM 0 HB3 ASN A 12 -7.145 -9.823 8.584 1.00 2.50 H new ATOM 0 HD21 ASN A 12 -5.944 -9.327 5.789 1.00 62.34 H new ATOM 0 HD22 ASN A 12 -6.990 -8.052 5.154 1.00 62.34 H new ATOM 190 N ARG A 13 -7.553 -6.994 11.064 1.00 43.44 N ATOM 191 CA ARG A 13 -8.657 -6.854 12.005 1.00 53.43 C ATOM 192 C ARG A 13 -9.954 -7.391 11.406 1.00 64.15 C ATOM 193 O ARG A 13 -10.802 -7.928 12.117 1.00 31.54 O ATOM 194 CB ARG A 13 -8.835 -5.387 12.400 1.00 15.42 C ATOM 195 CG ARG A 13 -10.083 -4.745 11.815 1.00 61.23 C ATOM 196 CD ARG A 13 -10.172 -3.270 12.174 1.00 61.21 C ATOM 197 NE ARG A 13 -10.496 -3.069 13.584 1.00 41.24 N ATOM 198 CZ ARG A 13 -11.709 -3.255 14.093 1.00 43.43 C ATOM 199 NH1 ARG A 13 -12.707 -3.645 13.312 1.00 45.33 N ATOM 200 NH2 ARG A 13 -11.925 -3.051 15.386 1.00 50.21 N ATOM 0 H ARG A 13 -6.993 -6.150 10.942 1.00 43.44 H new ATOM 0 HA ARG A 13 -8.419 -7.437 12.895 1.00 53.43 H new ATOM 0 HB2 ARG A 13 -8.875 -5.315 13.487 1.00 15.42 H new ATOM 0 HB3 ARG A 13 -7.960 -4.823 12.075 1.00 15.42 H new ATOM 0 HG2 ARG A 13 -10.077 -4.857 10.731 1.00 61.23 H new ATOM 0 HG3 ARG A 13 -10.968 -5.264 12.184 1.00 61.23 H new ATOM 0 HD2 ARG A 13 -9.223 -2.784 11.947 1.00 61.21 H new ATOM 0 HD3 ARG A 13 -10.931 -2.791 11.556 1.00 61.21 H new ATOM 0 HE ARG A 13 -9.750 -2.769 14.212 1.00 41.24 H new ATOM 0 HH11 ARG A 13 -12.545 -3.803 12.318 1.00 45.33 H new ATOM 0 HH12 ARG A 13 -13.637 -3.787 13.706 1.00 45.33 H new ATOM 0 HH21 ARG A 13 -11.160 -2.751 15.990 1.00 50.21 H new ATOM 0 HH22 ARG A 13 -12.857 -3.194 15.776 1.00 50.21 H new ATOM 214 N ARG A 14 -10.099 -7.242 10.093 1.00 13.50 N ATOM 215 CA ARG A 14 -11.292 -7.710 9.399 1.00 75.15 C ATOM 216 C ARG A 14 -11.528 -9.194 9.664 1.00 75.11 C ATOM 217 O ARG A 14 -12.660 -9.623 9.895 1.00 64.13 O ATOM 218 CB ARG A 14 -11.162 -7.464 7.894 1.00 34.42 C ATOM 219 CG ARG A 14 -11.132 -5.992 7.518 1.00 71.11 C ATOM 220 CD ARG A 14 -12.382 -5.269 7.995 1.00 20.31 C ATOM 221 NE ARG A 14 -13.603 -5.963 7.592 1.00 4.44 N ATOM 222 CZ ARG A 14 -14.053 -5.992 6.343 1.00 11.31 C ATOM 223 NH1 ARG A 14 -13.387 -5.370 5.380 1.00 61.21 N ATOM 224 NH2 ARG A 14 -15.172 -6.644 6.055 1.00 31.11 N ATOM 0 H ARG A 14 -9.405 -6.801 9.489 1.00 13.50 H new ATOM 0 HA ARG A 14 -12.146 -7.150 9.779 1.00 75.15 H new ATOM 0 HB2 ARG A 14 -10.250 -7.941 7.534 1.00 34.42 H new ATOM 0 HB3 ARG A 14 -11.996 -7.944 7.383 1.00 34.42 H new ATOM 0 HG2 ARG A 14 -10.250 -5.522 7.954 1.00 71.11 H new ATOM 0 HG3 ARG A 14 -11.044 -5.894 6.436 1.00 71.11 H new ATOM 0 HD2 ARG A 14 -12.357 -5.180 9.081 1.00 20.31 H new ATOM 0 HD3 ARG A 14 -12.391 -4.256 7.592 1.00 20.31 H new ATOM 0 HE ARG A 14 -14.139 -6.452 8.309 1.00 4.44 H new ATOM 0 HH11 ARG A 14 -12.526 -4.867 5.598 1.00 61.21 H new ATOM 0 HH12 ARG A 14 -13.735 -5.394 4.422 1.00 61.21 H new ATOM 0 HH21 ARG A 14 -15.687 -7.123 6.793 1.00 31.11 H new ATOM 0 HH22 ARG A 14 -15.517 -6.666 5.095 1.00 31.11 H new ATOM 238 N THR A 15 -10.453 -9.975 9.629 1.00 41.30 N ATOM 239 CA THR A 15 -10.542 -11.410 9.864 1.00 74.33 C ATOM 240 C THR A 15 -9.958 -11.783 11.221 1.00 11.14 C ATOM 241 O THR A 15 -9.823 -12.961 11.548 1.00 60.43 O ATOM 242 CB THR A 15 -9.810 -12.206 8.767 1.00 51.34 C ATOM 243 OG1 THR A 15 -8.593 -12.752 9.287 1.00 0.21 O ATOM 244 CG2 THR A 15 -9.503 -11.319 7.569 1.00 23.12 C ATOM 0 H THR A 15 -9.509 -9.637 9.440 1.00 41.30 H new ATOM 0 HA THR A 15 -11.601 -11.667 9.844 1.00 74.33 H new ATOM 0 HB THR A 15 -10.461 -13.017 8.441 1.00 51.34 H new ATOM 0 HG1 THR A 15 -8.135 -13.258 8.584 1.00 0.21 H new ATOM 0 HG21 THR A 15 -8.986 -11.903 6.807 1.00 23.12 H new ATOM 0 HG22 THR A 15 -10.434 -10.928 7.157 1.00 23.12 H new ATOM 0 HG23 THR A 15 -8.869 -10.490 7.883 1.00 23.12 H new ATOM 252 N GLY A 16 -9.613 -10.770 12.011 1.00 53.24 N ATOM 253 CA GLY A 16 -9.048 -11.012 13.325 1.00 61.41 C ATOM 254 C GLY A 16 -7.954 -12.062 13.301 1.00 51.41 C ATOM 255 O GLY A 16 -7.933 -12.967 14.135 1.00 72.22 O ATOM 0 H GLY A 16 -9.715 -9.786 11.764 1.00 53.24 H new ATOM 0 HA2 GLY A 16 -8.644 -10.080 13.721 1.00 61.41 H new ATOM 0 HA3 GLY A 16 -9.839 -11.331 14.004 1.00 61.41 H new ATOM 259 N LYS A 17 -7.043 -11.942 12.341 1.00 23.04 N ATOM 260 CA LYS A 17 -5.940 -12.887 12.210 1.00 34.34 C ATOM 261 C LYS A 17 -4.757 -12.247 11.493 1.00 43.33 C ATOM 262 O LYS A 17 -4.932 -11.496 10.533 1.00 51.23 O ATOM 263 CB LYS A 17 -6.398 -14.134 11.450 1.00 50.24 C ATOM 264 CG LYS A 17 -7.320 -15.033 12.254 1.00 21.45 C ATOM 265 CD LYS A 17 -7.640 -16.316 11.506 1.00 74.32 C ATOM 266 CE LYS A 17 -8.105 -17.413 12.452 1.00 13.51 C ATOM 267 NZ LYS A 17 -9.461 -17.914 12.096 1.00 33.40 N ATOM 0 H LYS A 17 -7.047 -11.199 11.642 1.00 23.04 H new ATOM 0 HA LYS A 17 -5.621 -13.176 13.211 1.00 34.34 H new ATOM 0 HB2 LYS A 17 -6.910 -13.826 10.538 1.00 50.24 H new ATOM 0 HB3 LYS A 17 -5.521 -14.706 11.146 1.00 50.24 H new ATOM 0 HG2 LYS A 17 -6.853 -15.274 13.209 1.00 21.45 H new ATOM 0 HG3 LYS A 17 -8.245 -14.501 12.477 1.00 21.45 H new ATOM 0 HD2 LYS A 17 -8.414 -16.122 10.764 1.00 74.32 H new ATOM 0 HD3 LYS A 17 -6.756 -16.652 10.964 1.00 74.32 H new ATOM 0 HE2 LYS A 17 -7.394 -18.239 12.427 1.00 13.51 H new ATOM 0 HE3 LYS A 17 -8.115 -17.032 13.473 1.00 13.51 H new ATOM 0 HZ1 LYS A 17 -9.742 -18.660 12.764 1.00 33.40 H new ATOM 0 HZ2 LYS A 17 -10.144 -17.131 12.144 1.00 33.40 H new ATOM 0 HZ3 LYS A 17 -9.446 -18.301 11.131 1.00 33.40 H new ATOM 281 N CYS A 18 -3.551 -12.549 11.963 1.00 33.11 N ATOM 282 CA CYS A 18 -2.338 -12.004 11.366 1.00 31.10 C ATOM 283 C CYS A 18 -1.732 -12.989 10.371 1.00 65.31 C ATOM 284 O CYS A 18 -1.617 -14.181 10.655 1.00 73.33 O ATOM 285 CB CYS A 18 -1.316 -11.667 12.454 1.00 54.12 C ATOM 286 SG CYS A 18 -2.010 -10.749 13.867 1.00 62.45 S ATOM 0 H CYS A 18 -3.388 -13.169 12.756 1.00 33.11 H new ATOM 0 HA CYS A 18 -2.604 -11.092 10.832 1.00 31.10 H new ATOM 0 HB2 CYS A 18 -0.871 -12.593 12.819 1.00 54.12 H new ATOM 0 HB3 CYS A 18 -0.511 -11.079 12.012 1.00 54.12 H new ATOM 291 N GLN A 19 -1.345 -12.482 9.205 1.00 3.51 N ATOM 292 CA GLN A 19 -0.750 -13.317 8.168 1.00 14.22 C ATOM 293 C GLN A 19 0.448 -12.622 7.530 1.00 73.03 C ATOM 294 O GLN A 19 0.830 -11.524 7.935 1.00 33.24 O ATOM 295 CB GLN A 19 -1.790 -13.654 7.098 1.00 64.14 C ATOM 296 CG GLN A 19 -3.067 -12.838 7.211 1.00 0.21 C ATOM 297 CD GLN A 19 -4.050 -13.428 8.203 1.00 52.50 C ATOM 298 OE1 GLN A 19 -3.716 -14.342 8.957 1.00 51.01 O ATOM 299 NE2 GLN A 19 -5.271 -12.906 8.208 1.00 53.21 N ATOM 0 H GLN A 19 -1.433 -11.497 8.955 1.00 3.51 H new ATOM 0 HA GLN A 19 -0.405 -14.240 8.633 1.00 14.22 H new ATOM 0 HB2 GLN A 19 -1.351 -13.492 6.113 1.00 64.14 H new ATOM 0 HB3 GLN A 19 -2.039 -14.713 7.166 1.00 64.14 H new ATOM 0 HG2 GLN A 19 -2.818 -11.821 7.513 1.00 0.21 H new ATOM 0 HG3 GLN A 19 -3.540 -12.773 6.231 1.00 0.21 H new ATOM 0 HE21 GLN A 19 -5.505 -12.149 7.565 1.00 53.21 H new ATOM 0 HE22 GLN A 19 -5.975 -13.262 8.854 1.00 53.21 H new ATOM 308 N ARG A 20 1.037 -13.269 6.529 1.00 14.12 N ATOM 309 CA ARG A 20 2.193 -12.714 5.836 1.00 54.42 C ATOM 310 C ARG A 20 1.836 -12.336 4.401 1.00 62.32 C ATOM 311 O ARG A 20 1.361 -13.169 3.629 1.00 24.34 O ATOM 312 CB ARG A 20 3.347 -13.718 5.839 1.00 53.23 C ATOM 313 CG ARG A 20 3.833 -14.083 7.232 1.00 52.12 C ATOM 314 CD ARG A 20 4.518 -15.440 7.245 1.00 63.23 C ATOM 315 NE ARG A 20 5.722 -15.438 8.072 1.00 50.32 N ATOM 316 CZ ARG A 20 6.287 -16.540 8.550 1.00 65.51 C ATOM 317 NH1 ARG A 20 5.761 -17.728 8.284 1.00 63.00 N ATOM 318 NH2 ARG A 20 7.382 -16.457 9.295 1.00 10.33 N ATOM 0 H ARG A 20 0.732 -14.178 6.180 1.00 14.12 H new ATOM 0 HA ARG A 20 2.504 -11.813 6.364 1.00 54.42 H new ATOM 0 HB2 ARG A 20 3.029 -14.625 5.325 1.00 53.23 H new ATOM 0 HB3 ARG A 20 4.179 -13.304 5.270 1.00 53.23 H new ATOM 0 HG2 ARG A 20 4.526 -13.321 7.588 1.00 52.12 H new ATOM 0 HG3 ARG A 20 2.989 -14.094 7.922 1.00 52.12 H new ATOM 0 HD2 ARG A 20 3.824 -16.193 7.618 1.00 63.23 H new ATOM 0 HD3 ARG A 20 4.779 -15.724 6.226 1.00 63.23 H new ATOM 0 HE ARG A 20 6.152 -14.540 8.294 1.00 50.32 H new ATOM 0 HH11 ARG A 20 4.920 -17.797 7.711 1.00 63.00 H new ATOM 0 HH12 ARG A 20 6.197 -18.573 8.653 1.00 63.00 H new ATOM 0 HH21 ARG A 20 7.791 -15.545 9.501 1.00 10.33 H new ATOM 0 HH22 ARG A 20 7.815 -17.305 9.662 1.00 10.33 H new ATOM 332 N MET A 21 2.068 -11.075 4.051 1.00 24.40 N ATOM 333 CA MET A 21 1.772 -10.588 2.709 1.00 64.33 C ATOM 334 C MET A 21 3.051 -10.180 1.984 1.00 1.54 C ATOM 335 O MET A 21 3.905 -11.017 1.690 1.00 0.12 O ATOM 336 CB MET A 21 0.808 -9.402 2.775 1.00 63.25 C ATOM 337 CG MET A 21 1.162 -8.391 3.853 1.00 50.33 C ATOM 338 SD MET A 21 -0.038 -7.050 3.968 1.00 73.11 S ATOM 339 CE MET A 21 0.609 -5.910 2.748 1.00 64.03 C ATOM 0 H MET A 21 2.460 -10.372 4.678 1.00 24.40 H new ATOM 0 HA MET A 21 1.302 -11.398 2.151 1.00 64.33 H new ATOM 0 HB2 MET A 21 0.796 -8.900 1.808 1.00 63.25 H new ATOM 0 HB3 MET A 21 -0.201 -9.774 2.954 1.00 63.25 H new ATOM 0 HG2 MET A 21 1.227 -8.899 4.815 1.00 50.33 H new ATOM 0 HG3 MET A 21 2.148 -7.975 3.646 1.00 50.33 H new ATOM 0 HE1 MET A 21 -0.028 -5.026 2.702 1.00 64.03 H new ATOM 0 HE2 MET A 21 1.620 -5.614 3.027 1.00 64.03 H new ATOM 0 HE3 MET A 21 0.628 -6.394 1.772 1.00 64.03 H new