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= -0.788 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.765 F(o=-3,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.435 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -3.1 K(o=-3.1,f=-4.8!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.441 -10.024 3.945 1.00 15.33 N ATOM 94 CA PRO A 7 7.533 -11.059 4.449 1.00 51.05 C ATOM 95 C PRO A 7 7.170 -10.849 5.914 1.00 15.34 C ATOM 96 O PRO A 7 6.962 -11.810 6.656 1.00 2.40 O ATOM 97 CB PRO A 7 8.337 -12.350 4.277 1.00 43.12 C ATOM 98 CG PRO A 7 9.762 -11.915 4.307 1.00 30.30 C ATOM 99 CD PRO A 7 9.791 -10.548 3.682 1.00 1.00 C ATOM 0 HA PRO A 7 6.581 -11.059 3.918 1.00 51.05 H new ATOM 0 HB2 PRO A 7 8.123 -13.059 5.076 1.00 43.12 H new ATOM 0 HB3 PRO A 7 8.094 -12.846 3.337 1.00 43.12 H new ATOM 0 HG2 PRO A 7 10.139 -11.885 5.329 1.00 30.30 H new ATOM 0 HG3 PRO A 7 10.394 -12.610 3.754 1.00 30.30 H new ATOM 0 HD2 PRO A 7 10.560 -9.918 4.129 1.00 1.00 H new ATOM 0 HD3 PRO A 7 10.001 -10.599 2.614 1.00 1.00 H new ATOM 107 N ILE A 8 7.094 -9.587 6.325 1.00 32.44 N ATOM 108 CA ILE A 8 6.754 -9.252 7.703 1.00 73.34 C ATOM 109 C ILE A 8 5.359 -9.754 8.062 1.00 24.12 C ATOM 110 O ILE A 8 4.622 -10.237 7.203 1.00 52.05 O ATOM 111 CB ILE A 8 6.818 -7.733 7.945 1.00 45.34 C ATOM 112 CG1 ILE A 8 6.241 -6.978 6.746 1.00 74.24 C ATOM 113 CG2 ILE A 8 8.253 -7.299 8.209 1.00 34.21 C ATOM 114 CD1 ILE A 8 4.875 -7.472 6.322 1.00 12.22 C ATOM 0 H ILE A 8 7.263 -8.780 5.724 1.00 32.44 H new ATOM 0 HA ILE A 8 7.490 -9.744 8.339 1.00 73.34 H new ATOM 0 HB ILE A 8 6.218 -7.495 8.823 1.00 45.34 H new ATOM 0 HG12 ILE A 8 6.175 -5.918 6.992 1.00 74.24 H new ATOM 0 HG13 ILE A 8 6.928 -7.068 5.905 1.00 74.24 H new ATOM 0 HG21 ILE A 8 8.282 -6.223 8.378 1.00 34.21 H new ATOM 0 HG22 ILE A 8 8.633 -7.815 9.090 1.00 34.21 H new ATOM 0 HG23 ILE A 8 8.873 -7.548 7.348 1.00 34.21 H new ATOM 0 HD11 ILE A 8 4.527 -6.892 5.467 1.00 12.22 H new ATOM 0 HD12 ILE A 8 4.939 -8.524 6.045 1.00 12.22 H new ATOM 0 HD13 ILE A 8 4.174 -7.356 7.148 1.00 12.22 H new ATOM 126 N ILE A 9 5.004 -9.635 9.337 1.00 3.10 N ATOM 127 CA ILE A 9 3.697 -10.074 9.810 1.00 41.34 C ATOM 128 C ILE A 9 2.698 -8.922 9.810 1.00 74.13 C ATOM 129 O ILE A 9 3.043 -7.786 10.136 1.00 63.31 O ATOM 130 CB ILE A 9 3.781 -10.666 11.229 1.00 42.21 C ATOM 131 CG1 ILE A 9 2.380 -10.975 11.760 1.00 10.51 C ATOM 132 CG2 ILE A 9 4.507 -9.707 12.161 1.00 44.05 C ATOM 133 CD1 ILE A 9 1.623 -11.979 10.920 1.00 21.31 C ATOM 0 H ILE A 9 5.603 -9.238 10.061 1.00 3.10 H new ATOM 0 HA ILE A 9 3.356 -10.848 9.122 1.00 41.34 H new ATOM 0 HB ILE A 9 4.346 -11.597 11.185 1.00 42.21 H new ATOM 0 HG12 ILE A 9 2.462 -11.354 12.779 1.00 10.51 H new ATOM 0 HG13 ILE A 9 1.807 -10.049 11.810 1.00 10.51 H new ATOM 0 HG21 ILE A 9 4.558 -10.140 13.160 1.00 44.05 H new ATOM 0 HG22 ILE A 9 5.517 -9.532 11.789 1.00 44.05 H new ATOM 0 HG23 ILE A 9 3.967 -8.761 12.202 1.00 44.05 H new ATOM 0 HD11 ILE A 9 0.639 -12.149 11.356 1.00 21.31 H new ATOM 0 HD12 ILE A 9 1.509 -11.594 9.907 1.00 21.31 H new ATOM 0 HD13 ILE A 9 2.175 -12.919 10.891 1.00 21.31 H new ATOM 145 N TYR A 10 1.457 -9.223 9.444 1.00 73.24 N ATOM 146 CA TYR A 10 0.406 -8.213 9.401 1.00 61.02 C ATOM 147 C TYR A 10 -0.882 -8.740 10.026 1.00 51.13 C ATOM 148 O TYR A 10 -1.307 -9.862 9.749 1.00 61.12 O ATOM 149 CB TYR A 10 0.146 -7.779 7.957 1.00 35.04 C ATOM 150 CG TYR A 10 -0.871 -8.639 7.241 1.00 51.33 C ATOM 151 CD1 TYR A 10 -0.517 -9.875 6.714 1.00 45.43 C ATOM 152 CD2 TYR A 10 -2.186 -8.215 7.090 1.00 64.13 C ATOM 153 CE1 TYR A 10 -1.442 -10.663 6.058 1.00 63.35 C ATOM 154 CE2 TYR A 10 -3.118 -8.998 6.436 1.00 3.34 C ATOM 155 CZ TYR A 10 -2.741 -10.221 5.922 1.00 40.21 C ATOM 156 OH TYR A 10 -3.666 -11.003 5.269 1.00 12.32 O ATOM 0 H TYR A 10 1.154 -10.158 9.173 1.00 73.24 H new ATOM 0 HA TYR A 10 0.741 -7.351 9.978 1.00 61.02 H new ATOM 0 HB2 TYR A 10 -0.198 -6.745 7.954 1.00 35.04 H new ATOM 0 HB3 TYR A 10 1.085 -7.804 7.404 1.00 35.04 H new ATOM 0 HD1 TYR A 10 0.499 -10.225 6.819 1.00 45.43 H new ATOM 0 HD2 TYR A 10 -2.484 -7.257 7.491 1.00 64.13 H new ATOM 0 HE1 TYR A 10 -1.149 -11.621 5.653 1.00 63.35 H new ATOM 0 HE2 TYR A 10 -4.136 -8.654 6.328 1.00 3.34 H new ATOM 0 HH TYR A 10 -3.204 -11.704 4.764 1.00 12.32 H new ATOM 166 N CYS A 11 -1.500 -7.921 10.870 1.00 30.24 N ATOM 167 CA CYS A 11 -2.740 -8.302 11.536 1.00 40.21 C ATOM 168 C CYS A 11 -3.947 -7.694 10.827 1.00 62.35 C ATOM 169 O CYS A 11 -4.141 -6.480 10.840 1.00 1.32 O ATOM 170 CB CYS A 11 -2.716 -7.855 12.999 1.00 51.31 C ATOM 171 SG CYS A 11 -1.895 -9.030 14.122 1.00 33.55 S ATOM 0 H CYS A 11 -1.162 -6.989 11.109 1.00 30.24 H new ATOM 0 HA CYS A 11 -2.826 -9.388 11.496 1.00 40.21 H new ATOM 0 HB2 CYS A 11 -2.210 -6.892 13.065 1.00 51.31 H new ATOM 0 HB3 CYS A 11 -3.741 -7.701 13.338 1.00 51.31 H new ATOM 176 N ASN A 12 -4.755 -8.549 10.208 1.00 64.33 N ATOM 177 CA ASN A 12 -5.943 -8.097 9.492 1.00 25.34 C ATOM 178 C ASN A 12 -7.121 -7.930 10.446 1.00 33.45 C ATOM 179 O ASN A 12 -7.848 -8.884 10.724 1.00 74.41 O ATOM 180 CB ASN A 12 -6.305 -9.089 8.385 1.00 23.11 C ATOM 181 CG ASN A 12 -6.758 -8.397 7.114 1.00 14.45 C ATOM 182 OD1 ASN A 12 -7.567 -7.354 7.265 1.00 65.14 O flip ATOM 183 ND2 ASN A 12 -6.386 -8.794 6.011 1.00 34.44 N flip ATOM 0 H ASN A 12 -4.609 -9.558 10.188 1.00 64.33 H new ATOM 0 HA ASN A 12 -5.721 -7.129 9.044 1.00 25.34 H new ATOM 0 HB2 ASN A 12 -5.441 -9.716 8.166 1.00 23.11 H new ATOM 0 HB3 ASN A 12 -7.097 -9.750 8.738 1.00 23.11 H new ATOM 0 HD21 ASN A 12 -5.764 -9.600 5.942 1.00 34.44 H new ATOM 0 HD22 ASN A 12 -6.699 -8.318 5.165 1.00 34.44 H new ATOM 190 N ARG A 13 -7.304 -6.712 10.945 1.00 53.03 N ATOM 191 CA ARG A 13 -8.394 -6.420 11.868 1.00 11.20 C ATOM 192 C ARG A 13 -9.714 -6.979 11.345 1.00 12.50 C ATOM 193 O ARG A 13 -10.576 -7.391 12.121 1.00 21.53 O ATOM 194 CB ARG A 13 -8.517 -4.910 12.084 1.00 21.44 C ATOM 195 CG ARG A 13 -9.764 -4.305 11.460 1.00 23.15 C ATOM 196 CD ARG A 13 -9.804 -2.796 11.647 1.00 64.43 C ATOM 197 NE ARG A 13 -10.392 -2.118 10.495 1.00 34.12 N ATOM 198 CZ ARG A 13 -11.690 -2.145 10.211 1.00 43.41 C ATOM 199 NH1 ARG A 13 -12.529 -2.812 10.991 1.00 51.22 N ATOM 200 NH2 ARG A 13 -12.150 -1.502 9.145 1.00 61.31 N ATOM 0 H ARG A 13 -6.711 -5.911 10.726 1.00 53.03 H new ATOM 0 HA ARG A 13 -8.168 -6.899 12.821 1.00 11.20 H new ATOM 0 HB2 ARG A 13 -8.520 -4.704 13.154 1.00 21.44 H new ATOM 0 HB3 ARG A 13 -7.638 -4.419 11.667 1.00 21.44 H new ATOM 0 HG2 ARG A 13 -9.792 -4.542 10.396 1.00 23.15 H new ATOM 0 HG3 ARG A 13 -10.651 -4.752 11.909 1.00 23.15 H new ATOM 0 HD2 ARG A 13 -10.379 -2.557 12.541 1.00 64.43 H new ATOM 0 HD3 ARG A 13 -8.793 -2.424 11.810 1.00 64.43 H new ATOM 0 HE ARG A 13 -9.773 -1.596 9.875 1.00 34.12 H new ATOM 0 HH11 ARG A 13 -12.179 -3.306 11.812 1.00 51.22 H new ATOM 0 HH12 ARG A 13 -13.525 -2.831 10.771 1.00 51.22 H new ATOM 0 HH21 ARG A 13 -11.507 -0.987 8.543 1.00 61.31 H new ATOM 0 HH22 ARG A 13 -13.146 -1.523 8.927 1.00 61.31 H new ATOM 214 N ARG A 14 -9.865 -6.987 10.025 1.00 74.43 N ATOM 215 CA ARG A 14 -11.081 -7.493 9.398 1.00 23.42 C ATOM 216 C ARG A 14 -11.371 -8.922 9.849 1.00 25.11 C ATOM 217 O ARG A 14 -12.515 -9.275 10.134 1.00 75.33 O ATOM 218 CB ARG A 14 -10.953 -7.444 7.875 1.00 70.25 C ATOM 219 CG ARG A 14 -11.213 -6.067 7.286 1.00 71.33 C ATOM 220 CD ARG A 14 -10.231 -5.744 6.171 1.00 50.33 C ATOM 221 NE ARG A 14 -10.091 -6.849 5.226 1.00 14.05 N ATOM 222 CZ ARG A 14 -11.003 -7.151 4.309 1.00 32.40 C ATOM 223 NH1 ARG A 14 -12.114 -6.435 4.213 1.00 54.35 N ATOM 224 NH2 ARG A 14 -10.804 -8.172 3.485 1.00 20.53 N ATOM 0 H ARG A 14 -9.161 -6.649 9.369 1.00 74.43 H new ATOM 0 HA ARG A 14 -11.911 -6.857 9.707 1.00 23.42 H new ATOM 0 HB2 ARG A 14 -9.951 -7.767 7.592 1.00 70.25 H new ATOM 0 HB3 ARG A 14 -11.653 -8.155 7.437 1.00 70.25 H new ATOM 0 HG2 ARG A 14 -12.231 -6.021 6.900 1.00 71.33 H new ATOM 0 HG3 ARG A 14 -11.135 -5.314 8.070 1.00 71.33 H new ATOM 0 HD2 ARG A 14 -10.566 -4.853 5.640 1.00 50.33 H new ATOM 0 HD3 ARG A 14 -9.257 -5.510 6.602 1.00 50.33 H new ATOM 0 HE ARG A 14 -9.247 -7.420 5.273 1.00 14.05 H new ATOM 0 HH11 ARG A 14 -12.271 -5.649 4.844 1.00 54.35 H new ATOM 0 HH12 ARG A 14 -12.812 -6.669 3.508 1.00 54.35 H new ATOM 0 HH21 ARG A 14 -9.950 -8.725 3.556 1.00 20.53 H new ATOM 0 HH22 ARG A 14 -11.505 -8.403 2.781 1.00 20.53 H new ATOM 238 N THR A 15 -10.325 -9.741 9.912 1.00 71.13 N ATOM 239 CA THR A 15 -10.467 -11.131 10.326 1.00 20.20 C ATOM 240 C THR A 15 -9.840 -11.363 11.696 1.00 60.41 C ATOM 241 O THR A 15 -9.735 -12.499 12.157 1.00 70.10 O ATOM 242 CB THR A 15 -9.820 -12.089 9.309 1.00 65.54 C ATOM 243 OG1 THR A 15 -8.616 -12.641 9.853 1.00 64.41 O ATOM 244 CG2 THR A 15 -9.509 -11.367 8.007 1.00 43.25 C ATOM 0 H THR A 15 -9.370 -9.465 9.681 1.00 71.13 H new ATOM 0 HA THR A 15 -11.536 -11.337 10.379 1.00 20.20 H new ATOM 0 HB THR A 15 -10.526 -12.893 9.101 1.00 65.54 H new ATOM 0 HG1 THR A 15 -8.212 -13.250 9.201 1.00 64.41 H new ATOM 0 HG21 THR A 15 -9.053 -12.064 7.304 1.00 43.25 H new ATOM 0 HG22 THR A 15 -10.431 -10.973 7.580 1.00 43.25 H new ATOM 0 HG23 THR A 15 -8.820 -10.545 8.202 1.00 43.25 H new ATOM 252 N GLY A 16 -9.425 -10.279 12.343 1.00 4.33 N ATOM 253 CA GLY A 16 -8.813 -10.386 13.655 1.00 34.31 C ATOM 254 C GLY A 16 -7.794 -11.505 13.730 1.00 64.35 C ATOM 255 O GLY A 16 -7.860 -12.359 14.615 1.00 41.53 O ATOM 0 H GLY A 16 -9.501 -9.328 11.982 1.00 4.33 H new ATOM 0 HA2 GLY A 16 -8.330 -9.442 13.905 1.00 34.31 H new ATOM 0 HA3 GLY A 16 -9.589 -10.555 14.402 1.00 34.31 H new ATOM 259 N LYS A 17 -6.847 -11.504 12.797 1.00 73.33 N ATOM 260 CA LYS A 17 -5.809 -12.527 12.759 1.00 44.22 C ATOM 261 C LYS A 17 -4.567 -12.014 12.036 1.00 61.51 C ATOM 262 O LYS A 17 -4.664 -11.215 11.105 1.00 41.43 O ATOM 263 CB LYS A 17 -6.331 -13.788 12.067 1.00 44.13 C ATOM 264 CG LYS A 17 -7.323 -14.575 12.905 1.00 71.12 C ATOM 265 CD LYS A 17 -7.692 -15.892 12.242 1.00 4.13 C ATOM 266 CE LYS A 17 -7.168 -17.080 13.034 1.00 23.12 C ATOM 267 NZ LYS A 17 -7.945 -18.319 12.755 1.00 33.10 N ATOM 0 H LYS A 17 -6.777 -10.805 12.057 1.00 73.33 H new ATOM 0 HA LYS A 17 -5.536 -12.771 13.786 1.00 44.22 H new ATOM 0 HB2 LYS A 17 -6.805 -13.506 11.127 1.00 44.13 H new ATOM 0 HB3 LYS A 17 -5.487 -14.432 11.818 1.00 44.13 H new ATOM 0 HG2 LYS A 17 -6.896 -14.769 13.889 1.00 71.12 H new ATOM 0 HG3 LYS A 17 -8.223 -13.980 13.060 1.00 71.12 H new ATOM 0 HD2 LYS A 17 -8.776 -15.964 12.151 1.00 4.13 H new ATOM 0 HD3 LYS A 17 -7.285 -15.919 11.231 1.00 4.13 H new ATOM 0 HE2 LYS A 17 -6.119 -17.246 12.788 1.00 23.12 H new ATOM 0 HE3 LYS A 17 -7.214 -16.855 14.099 1.00 23.12 H new ATOM 0 HZ1 LYS A 17 -7.557 -19.105 13.314 1.00 33.10 H new ATOM 0 HZ2 LYS A 17 -8.941 -18.170 13.013 1.00 33.10 H new ATOM 0 HZ3 LYS A 17 -7.880 -18.549 11.743 1.00 33.10 H new ATOM 281 N CYS A 18 -3.401 -12.481 12.469 1.00 23.23 N ATOM 282 CA CYS A 18 -2.140 -12.071 11.863 1.00 23.53 C ATOM 283 C CYS A 18 -1.678 -13.091 10.826 1.00 31.10 C ATOM 284 O CYS A 18 -1.727 -14.298 11.063 1.00 11.44 O ATOM 285 CB CYS A 18 -1.065 -11.899 12.939 1.00 71.43 C ATOM 286 SG CYS A 18 -0.578 -10.169 13.233 1.00 40.11 S ATOM 0 H CYS A 18 -3.303 -13.144 13.238 1.00 23.23 H new ATOM 0 HA CYS A 18 -2.300 -11.116 11.362 1.00 23.53 H new ATOM 0 HB2 CYS A 18 -1.429 -12.326 13.873 1.00 71.43 H new ATOM 0 HB3 CYS A 18 -0.182 -12.470 12.650 1.00 71.43 H new ATOM 291 N GLN A 19 -1.230 -12.596 9.677 1.00 73.34 N ATOM 292 CA GLN A 19 -0.760 -13.464 8.603 1.00 34.23 C ATOM 293 C GLN A 19 0.451 -12.857 7.903 1.00 21.33 C ATOM 294 O GLN A 19 0.935 -11.794 8.290 1.00 2.51 O ATOM 295 CB GLN A 19 -1.880 -13.709 7.590 1.00 21.31 C ATOM 296 CG GLN A 19 -3.073 -12.785 7.767 1.00 55.44 C ATOM 297 CD GLN A 19 -4.068 -13.304 8.786 1.00 53.22 C ATOM 298 OE1 GLN A 19 -3.799 -14.274 9.495 1.00 10.31 O ATOM 299 NE2 GLN A 19 -5.227 -12.659 8.865 1.00 64.14 N ATOM 0 H GLN A 19 -1.182 -11.599 9.466 1.00 73.34 H new ATOM 0 HA GLN A 19 -0.463 -14.416 9.043 1.00 34.23 H new ATOM 0 HB2 GLN A 19 -1.481 -13.585 6.583 1.00 21.31 H new ATOM 0 HB3 GLN A 19 -2.216 -14.743 7.675 1.00 21.31 H new ATOM 0 HG2 GLN A 19 -2.722 -11.800 8.076 1.00 55.44 H new ATOM 0 HG3 GLN A 19 -3.574 -12.658 6.808 1.00 55.44 H new ATOM 0 HE21 GLN A 19 -5.408 -11.860 8.258 1.00 64.14 H new ATOM 0 HE22 GLN A 19 -5.935 -12.963 9.533 1.00 64.14 H new ATOM 308 N ARG A 20 0.936 -13.541 6.872 1.00 41.32 N ATOM 309 CA ARG A 20 2.092 -13.069 6.119 1.00 63.40 C ATOM 310 C ARG A 20 1.693 -12.672 4.701 1.00 74.52 C ATOM 311 O ARG A 20 1.123 -13.473 3.959 1.00 4.41 O ATOM 312 CB ARG A 20 3.172 -14.152 6.072 1.00 45.42 C ATOM 313 CG ARG A 20 2.710 -15.446 5.422 1.00 3.41 C ATOM 314 CD ARG A 20 3.743 -16.550 5.584 1.00 31.22 C ATOM 315 NE ARG A 20 4.992 -16.237 4.895 1.00 73.54 N ATOM 316 CZ ARG A 20 6.118 -16.919 5.069 1.00 22.42 C ATOM 317 NH1 ARG A 20 6.152 -17.947 5.906 1.00 21.12 N ATOM 318 NH2 ARG A 20 7.214 -16.574 4.405 1.00 10.13 N ATOM 0 H ARG A 20 0.547 -14.423 6.539 1.00 41.32 H new ATOM 0 HA ARG A 20 2.490 -12.189 6.625 1.00 63.40 H new ATOM 0 HB2 ARG A 20 4.035 -13.769 5.527 1.00 45.42 H new ATOM 0 HB3 ARG A 20 3.506 -14.365 7.088 1.00 45.42 H new ATOM 0 HG2 ARG A 20 1.766 -15.761 5.867 1.00 3.41 H new ATOM 0 HG3 ARG A 20 2.522 -15.275 4.362 1.00 3.41 H new ATOM 0 HD2 ARG A 20 3.943 -16.706 6.644 1.00 31.22 H new ATOM 0 HD3 ARG A 20 3.339 -17.484 5.195 1.00 31.22 H new ATOM 0 HE ARG A 20 5.000 -15.451 4.244 1.00 73.54 H new ATOM 0 HH11 ARG A 20 5.312 -18.216 6.418 1.00 21.12 H new ATOM 0 HH12 ARG A 20 7.018 -18.469 6.038 1.00 21.12 H new ATOM 0 HH21 ARG A 20 7.192 -15.784 3.760 1.00 10.13 H new ATOM 0 HH22 ARG A 20 8.078 -17.099 4.540 1.00 10.13 H new ATOM 332 N MET A 21 1.994 -11.432 4.332 1.00 44.11 N ATOM 333 CA MET A 21 1.667 -10.929 3.003 1.00 61.44 C ATOM 334 C MET A 21 2.933 -10.666 2.194 1.00 44.20 C ATOM 335 O MET A 21 4.037 -11.007 2.621 1.00 62.44 O ATOM 336 CB MET A 21 0.839 -9.647 3.108 1.00 23.23 C ATOM 337 CG MET A 21 1.364 -8.669 4.146 1.00 4.33 C ATOM 338 SD MET A 21 0.338 -7.194 4.293 1.00 55.24 S ATOM 339 CE MET A 21 0.932 -6.229 2.906 1.00 51.52 C ATOM 0 H MET A 21 2.464 -10.756 4.935 1.00 44.11 H new ATOM 0 HA MET A 21 1.080 -11.690 2.489 1.00 61.44 H new ATOM 0 HB2 MET A 21 0.819 -9.156 2.135 1.00 23.23 H new ATOM 0 HB3 MET A 21 -0.190 -9.908 3.354 1.00 23.23 H new ATOM 0 HG2 MET A 21 1.418 -9.167 5.114 1.00 4.33 H new ATOM 0 HG3 MET A 21 2.380 -8.375 3.882 1.00 4.33 H new ATOM 0 HE1 MET A 21 0.392 -5.283 2.863 1.00 51.52 H new ATOM 0 HE2 MET A 21 1.997 -6.033 3.029 1.00 51.52 H new ATOM 0 HE3 MET A 21 0.769 -6.783 1.981 1.00 51.52 H new