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 Single : A 10 TYR OH : rot 170:sc= -0.496 USER MOD Single : A 12 ASN : amide:sc= -0.551 K(o=-0.55,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 4:sc= 0.994 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.08 K(o=-2.1,f=-4.5!) USER MOD Single : A 21 MET CE :methyl 137:sc= -2.25 (180deg=-5.24) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.570 -10.754 3.399 1.00 41.13 N ATOM 94 CA PRO A 7 7.676 -11.705 4.066 1.00 55.44 C ATOM 95 C PRO A 7 7.330 -11.276 5.488 1.00 43.13 C ATOM 96 O PRO A 7 7.138 -12.114 6.369 1.00 24.11 O ATOM 97 CB PRO A 7 8.485 -13.003 4.080 1.00 25.44 C ATOM 98 CG PRO A 7 9.908 -12.564 4.024 1.00 13.44 C ATOM 99 CD PRO A 7 9.920 -11.307 3.199 1.00 3.30 C ATOM 0 HA PRO A 7 6.717 -11.791 3.555 1.00 55.44 H new ATOM 0 HB2 PRO A 7 8.285 -13.584 4.980 1.00 25.44 H new ATOM 0 HB3 PRO A 7 8.232 -13.636 3.229 1.00 25.44 H new ATOM 0 HG2 PRO A 7 10.299 -12.378 5.024 1.00 13.44 H new ATOM 0 HG3 PRO A 7 10.536 -13.333 3.574 1.00 13.44 H new ATOM 0 HD2 PRO A 7 10.692 -10.614 3.534 1.00 3.30 H new ATOM 0 HD3 PRO A 7 10.116 -11.518 2.148 1.00 3.30 H new ATOM 107 N ILE A 8 7.253 -9.967 5.704 1.00 75.23 N ATOM 108 CA ILE A 8 6.929 -9.428 7.019 1.00 73.51 C ATOM 109 C ILE A 8 5.542 -9.875 7.470 1.00 62.42 C ATOM 110 O ILE A 8 4.796 -10.486 6.704 1.00 64.32 O ATOM 111 CB ILE A 8 6.988 -7.890 7.027 1.00 54.51 C ATOM 112 CG1 ILE A 8 6.391 -7.328 5.735 1.00 54.20 C ATOM 113 CG2 ILE A 8 8.422 -7.415 7.204 1.00 63.32 C ATOM 114 CD1 ILE A 8 5.023 -7.886 5.408 1.00 23.34 C ATOM 0 H ILE A 8 7.411 -9.260 4.985 1.00 75.23 H new ATOM 0 HA ILE A 8 7.676 -9.816 7.712 1.00 73.51 H new ATOM 0 HB ILE A 8 6.398 -7.524 7.867 1.00 54.51 H new ATOM 0 HG12 ILE A 8 6.322 -6.243 5.818 1.00 54.20 H new ATOM 0 HG13 ILE A 8 7.069 -7.542 4.908 1.00 54.20 H new ATOM 0 HG21 ILE A 8 8.447 -6.325 7.208 1.00 63.32 H new ATOM 0 HG22 ILE A 8 8.815 -7.790 8.149 1.00 63.32 H new ATOM 0 HG23 ILE A 8 9.033 -7.789 6.383 1.00 63.32 H new ATOM 0 HD11 ILE A 8 4.662 -7.443 4.480 1.00 23.34 H new ATOM 0 HD12 ILE A 8 5.089 -8.968 5.292 1.00 23.34 H new ATOM 0 HD13 ILE A 8 4.331 -7.649 6.216 1.00 23.34 H new ATOM 126 N ILE A 9 5.203 -9.565 8.716 1.00 20.14 N ATOM 127 CA ILE A 9 3.905 -9.932 9.268 1.00 32.22 C ATOM 128 C ILE A 9 2.886 -8.815 9.067 1.00 63.31 C ATOM 129 O ILE A 9 3.212 -7.634 9.188 1.00 23.24 O ATOM 130 CB ILE A 9 4.003 -10.257 10.770 1.00 21.44 C ATOM 131 CG1 ILE A 9 2.606 -10.439 11.368 1.00 42.13 C ATOM 132 CG2 ILE A 9 4.759 -9.158 11.502 1.00 62.32 C ATOM 133 CD1 ILE A 9 1.828 -11.579 10.749 1.00 21.24 C ATOM 0 H ILE A 9 5.809 -9.060 9.363 1.00 20.14 H new ATOM 0 HA ILE A 9 3.575 -10.822 8.733 1.00 32.22 H new ATOM 0 HB ILE A 9 4.553 -11.191 10.889 1.00 21.44 H new ATOM 0 HG12 ILE A 9 2.698 -10.613 12.440 1.00 42.13 H new ATOM 0 HG13 ILE A 9 2.042 -9.515 11.242 1.00 42.13 H new ATOM 0 HG21 ILE A 9 4.820 -9.402 12.563 1.00 62.32 H new ATOM 0 HG22 ILE A 9 5.765 -9.073 11.091 1.00 62.32 H new ATOM 0 HG23 ILE A 9 4.235 -8.211 11.378 1.00 62.32 H new ATOM 0 HD11 ILE A 9 0.848 -11.649 11.221 1.00 21.24 H new ATOM 0 HD12 ILE A 9 1.704 -11.398 9.681 1.00 21.24 H new ATOM 0 HD13 ILE A 9 2.370 -12.513 10.898 1.00 21.24 H new ATOM 145 N TYR A 10 1.651 -9.197 8.760 1.00 4.34 N ATOM 146 CA TYR A 10 0.584 -8.228 8.542 1.00 42.43 C ATOM 147 C TYR A 10 -0.687 -8.642 9.276 1.00 31.11 C ATOM 148 O TYR A 10 -1.113 -9.795 9.203 1.00 22.30 O ATOM 149 CB TYR A 10 0.298 -8.082 7.046 1.00 10.52 C ATOM 150 CG TYR A 10 -0.693 -9.094 6.518 1.00 41.04 C ATOM 151 CD1 TYR A 10 -2.031 -8.761 6.347 1.00 72.52 C ATOM 152 CD2 TYR A 10 -0.291 -10.383 6.190 1.00 33.11 C ATOM 153 CE1 TYR A 10 -2.940 -9.683 5.865 1.00 73.32 C ATOM 154 CE2 TYR A 10 -1.193 -11.311 5.706 1.00 11.22 C ATOM 155 CZ TYR A 10 -2.516 -10.956 5.546 1.00 74.45 C ATOM 156 OH TYR A 10 -3.418 -11.878 5.065 1.00 31.21 O ATOM 0 H TYR A 10 1.365 -10.170 8.657 1.00 4.34 H new ATOM 0 HA TYR A 10 0.913 -7.268 8.938 1.00 42.43 H new ATOM 0 HB2 TYR A 10 -0.082 -7.079 6.853 1.00 10.52 H new ATOM 0 HB3 TYR A 10 1.233 -8.180 6.495 1.00 10.52 H new ATOM 0 HD1 TYR A 10 -2.366 -7.765 6.595 1.00 72.52 H new ATOM 0 HD2 TYR A 10 0.744 -10.664 6.316 1.00 33.11 H new ATOM 0 HE1 TYR A 10 -3.977 -9.408 5.739 1.00 73.32 H new ATOM 0 HE2 TYR A 10 -0.864 -12.308 5.454 1.00 11.22 H new ATOM 0 HH TYR A 10 -2.937 -12.667 4.740 1.00 31.21 H new ATOM 166 N CYS A 11 -1.290 -7.693 9.984 1.00 42.30 N ATOM 167 CA CYS A 11 -2.513 -7.956 10.733 1.00 63.14 C ATOM 168 C CYS A 11 -3.743 -7.565 9.919 1.00 13.25 C ATOM 169 O CYS A 11 -3.957 -6.390 9.624 1.00 4.20 O ATOM 170 CB CYS A 11 -2.499 -7.191 12.058 1.00 71.43 C ATOM 171 SG CYS A 11 -1.353 -7.874 13.298 1.00 32.24 S ATOM 0 H CYS A 11 -0.951 -6.734 10.055 1.00 42.30 H new ATOM 0 HA CYS A 11 -2.561 -9.025 10.940 1.00 63.14 H new ATOM 0 HB2 CYS A 11 -2.230 -6.153 11.863 1.00 71.43 H new ATOM 0 HB3 CYS A 11 -3.507 -7.187 12.474 1.00 71.43 H new ATOM 176 N ASN A 12 -4.550 -8.559 9.561 1.00 3.24 N ATOM 177 CA ASN A 12 -5.759 -8.319 8.782 1.00 10.03 C ATOM 178 C ASN A 12 -6.965 -8.122 9.696 1.00 22.41 C ATOM 179 O ASN A 12 -7.591 -9.089 10.131 1.00 22.04 O ATOM 180 CB ASN A 12 -6.014 -9.486 7.826 1.00 14.22 C ATOM 181 CG ASN A 12 -6.363 -9.020 6.426 1.00 74.12 C ATOM 182 OD1 ASN A 12 -5.812 -8.036 5.931 1.00 33.44 O ATOM 183 ND2 ASN A 12 -7.283 -9.727 5.779 1.00 13.25 N ATOM 0 H ASN A 12 -4.388 -9.538 9.798 1.00 3.24 H new ATOM 0 HA ASN A 12 -5.613 -7.408 8.202 1.00 10.03 H new ATOM 0 HB2 ASN A 12 -5.128 -10.119 7.785 1.00 14.22 H new ATOM 0 HB3 ASN A 12 -6.826 -10.100 8.215 1.00 14.22 H new ATOM 0 HD21 ASN A 12 -7.559 -9.461 4.834 1.00 13.25 H new ATOM 0 HD22 ASN A 12 -7.714 -10.535 6.228 1.00 13.25 H new ATOM 190 N ARG A 13 -7.285 -6.865 9.982 1.00 41.40 N ATOM 191 CA ARG A 13 -8.415 -6.541 10.844 1.00 11.12 C ATOM 192 C ARG A 13 -9.691 -7.211 10.343 1.00 40.14 C ATOM 193 O ARG A 13 -10.612 -7.472 11.116 1.00 12.14 O ATOM 194 CB ARG A 13 -8.615 -5.026 10.912 1.00 43.31 C ATOM 195 CG ARG A 13 -9.913 -4.554 10.278 1.00 11.53 C ATOM 196 CD ARG A 13 -10.052 -3.041 10.354 1.00 61.15 C ATOM 197 NE ARG A 13 -11.038 -2.631 11.349 1.00 14.12 N ATOM 198 CZ ARG A 13 -11.433 -1.374 11.519 1.00 44.34 C ATOM 199 NH1 ARG A 13 -10.927 -0.409 10.762 1.00 32.32 N ATOM 200 NH2 ARG A 13 -12.335 -1.079 12.446 1.00 22.31 N ATOM 0 H ARG A 13 -6.778 -6.054 9.629 1.00 41.40 H new ATOM 0 HA ARG A 13 -8.196 -6.917 11.843 1.00 11.12 H new ATOM 0 HB2 ARG A 13 -8.595 -4.712 11.956 1.00 43.31 H new ATOM 0 HB3 ARG A 13 -7.778 -4.535 10.415 1.00 43.31 H new ATOM 0 HG2 ARG A 13 -9.947 -4.872 9.236 1.00 11.53 H new ATOM 0 HG3 ARG A 13 -10.757 -5.024 10.782 1.00 11.53 H new ATOM 0 HD2 ARG A 13 -9.086 -2.600 10.598 1.00 61.15 H new ATOM 0 HD3 ARG A 13 -10.341 -2.654 9.377 1.00 61.15 H new ATOM 0 HE ARG A 13 -11.446 -3.349 11.947 1.00 14.12 H new ATOM 0 HH11 ARG A 13 -10.233 -0.632 10.048 1.00 32.32 H new ATOM 0 HH12 ARG A 13 -11.232 0.555 10.894 1.00 32.32 H new ATOM 0 HH21 ARG A 13 -12.727 -1.818 13.030 1.00 22.31 H new ATOM 0 HH22 ARG A 13 -12.637 -0.113 12.575 1.00 22.31 H new ATOM 214 N ARG A 14 -9.737 -7.486 9.043 1.00 13.22 N ATOM 215 CA ARG A 14 -10.900 -8.123 8.438 1.00 34.51 C ATOM 216 C ARG A 14 -11.192 -9.466 9.103 1.00 44.23 C ATOM 217 O ARG A 14 -12.343 -9.790 9.394 1.00 32.25 O ATOM 218 CB ARG A 14 -10.677 -8.323 6.938 1.00 4.20 C ATOM 219 CG ARG A 14 -10.841 -7.050 6.123 1.00 32.32 C ATOM 220 CD ARG A 14 -9.757 -6.922 5.065 1.00 60.43 C ATOM 221 NE ARG A 14 -9.560 -5.537 4.647 1.00 12.23 N ATOM 222 CZ ARG A 14 -8.968 -5.189 3.510 1.00 13.22 C ATOM 223 NH1 ARG A 14 -8.518 -6.120 2.681 1.00 21.33 N ATOM 224 NH2 ARG A 14 -8.826 -3.906 3.200 1.00 33.42 N ATOM 0 H ARG A 14 -8.982 -7.277 8.389 1.00 13.22 H new ATOM 0 HA ARG A 14 -11.759 -7.469 8.586 1.00 34.51 H new ATOM 0 HB2 ARG A 14 -9.675 -8.720 6.778 1.00 4.20 H new ATOM 0 HB3 ARG A 14 -11.379 -9.072 6.572 1.00 4.20 H new ATOM 0 HG2 ARG A 14 -11.820 -7.047 5.644 1.00 32.32 H new ATOM 0 HG3 ARG A 14 -10.808 -6.185 6.786 1.00 32.32 H new ATOM 0 HD2 ARG A 14 -8.820 -7.319 5.456 1.00 60.43 H new ATOM 0 HD3 ARG A 14 -10.023 -7.528 4.199 1.00 60.43 H new ATOM 0 HE ARG A 14 -9.896 -4.796 5.262 1.00 12.23 H new ATOM 0 HH11 ARG A 14 -8.626 -7.107 2.915 1.00 21.33 H new ATOM 0 HH12 ARG A 14 -8.064 -5.850 1.809 1.00 21.33 H new ATOM 0 HH21 ARG A 14 -9.172 -3.187 3.835 1.00 33.42 H new ATOM 0 HH22 ARG A 14 -8.371 -3.640 2.327 1.00 33.42 H new ATOM 238 N THR A 15 -10.140 -10.244 9.339 1.00 2.12 N ATOM 239 CA THR A 15 -10.282 -11.551 9.967 1.00 31.32 C ATOM 240 C THR A 15 -9.674 -11.559 11.365 1.00 1.00 C ATOM 241 O THR A 15 -9.551 -12.609 11.993 1.00 22.53 O ATOM 242 CB THR A 15 -9.616 -12.655 9.124 1.00 74.10 C ATOM 243 OG1 THR A 15 -9.500 -13.857 9.894 1.00 2.30 O ATOM 244 CG2 THR A 15 -8.240 -12.216 8.648 1.00 62.31 C ATOM 0 H THR A 15 -9.180 -9.991 9.104 1.00 2.12 H new ATOM 0 HA THR A 15 -11.351 -11.753 10.038 1.00 31.32 H new ATOM 0 HB THR A 15 -10.242 -12.843 8.251 1.00 74.10 H new ATOM 0 HG1 THR A 15 -9.924 -13.728 10.768 1.00 2.30 H new ATOM 0 HG21 THR A 15 -7.789 -13.012 8.055 1.00 62.31 H new ATOM 0 HG22 THR A 15 -8.336 -11.318 8.038 1.00 62.31 H new ATOM 0 HG23 THR A 15 -7.608 -12.003 9.510 1.00 62.31 H new ATOM 252 N GLY A 16 -9.295 -10.379 11.847 1.00 31.12 N ATOM 253 CA GLY A 16 -8.705 -10.273 13.169 1.00 45.24 C ATOM 254 C GLY A 16 -7.595 -11.282 13.391 1.00 53.32 C ATOM 255 O GLY A 16 -7.570 -11.974 14.409 1.00 43.13 O ATOM 0 H GLY A 16 -9.386 -9.495 11.346 1.00 31.12 H new ATOM 0 HA2 GLY A 16 -8.310 -9.267 13.308 1.00 45.24 H new ATOM 0 HA3 GLY A 16 -9.480 -10.418 13.922 1.00 45.24 H new ATOM 259 N LYS A 17 -6.676 -11.368 12.435 1.00 1.24 N ATOM 260 CA LYS A 17 -5.558 -12.300 12.530 1.00 54.40 C ATOM 261 C LYS A 17 -4.378 -11.820 11.691 1.00 21.44 C ATOM 262 O LYS A 17 -4.555 -11.318 10.581 1.00 71.50 O ATOM 263 CB LYS A 17 -5.991 -13.694 12.072 1.00 64.34 C ATOM 264 CG LYS A 17 -6.906 -14.402 13.056 1.00 51.52 C ATOM 265 CD LYS A 17 -7.196 -15.829 12.622 1.00 43.44 C ATOM 266 CE LYS A 17 -8.666 -16.177 12.796 1.00 0.23 C ATOM 267 NZ LYS A 17 -8.948 -16.730 14.150 1.00 61.12 N ATOM 0 H LYS A 17 -6.683 -10.804 11.585 1.00 1.24 H new ATOM 0 HA LYS A 17 -5.243 -12.348 13.573 1.00 54.40 H new ATOM 0 HB2 LYS A 17 -6.500 -13.610 11.112 1.00 64.34 H new ATOM 0 HB3 LYS A 17 -5.104 -14.306 11.910 1.00 64.34 H new ATOM 0 HG2 LYS A 17 -6.445 -14.408 14.043 1.00 51.52 H new ATOM 0 HG3 LYS A 17 -7.842 -13.851 13.145 1.00 51.52 H new ATOM 0 HD2 LYS A 17 -6.912 -15.958 11.578 1.00 43.44 H new ATOM 0 HD3 LYS A 17 -6.586 -16.519 13.205 1.00 43.44 H new ATOM 0 HE2 LYS A 17 -9.272 -15.286 12.634 1.00 0.23 H new ATOM 0 HE3 LYS A 17 -8.959 -16.904 12.038 1.00 0.23 H new ATOM 0 HZ1 LYS A 17 -9.960 -16.955 14.229 1.00 61.12 H new ATOM 0 HZ2 LYS A 17 -8.389 -17.595 14.295 1.00 61.12 H new ATOM 0 HZ3 LYS A 17 -8.692 -16.027 14.872 1.00 61.12 H new ATOM 281 N CYS A 18 -3.173 -11.980 12.229 1.00 50.34 N ATOM 282 CA CYS A 18 -1.963 -11.565 11.530 1.00 43.51 C ATOM 283 C CYS A 18 -1.329 -12.741 10.793 1.00 33.21 C ATOM 284 O CYS A 18 -1.201 -13.834 11.344 1.00 4.02 O ATOM 285 CB CYS A 18 -0.958 -10.967 12.517 1.00 15.51 C ATOM 286 SG CYS A 18 -1.682 -9.761 13.675 1.00 11.31 S ATOM 0 H CYS A 18 -3.009 -12.394 13.147 1.00 50.34 H new ATOM 0 HA CYS A 18 -2.239 -10.806 10.798 1.00 43.51 H new ATOM 0 HB2 CYS A 18 -0.501 -11.775 13.089 1.00 15.51 H new ATOM 0 HB3 CYS A 18 -0.159 -10.482 11.956 1.00 15.51 H new ATOM 291 N GLN A 19 -0.936 -12.508 9.545 1.00 22.21 N ATOM 292 CA GLN A 19 -0.316 -13.549 8.733 1.00 14.21 C ATOM 293 C GLN A 19 0.880 -12.999 7.963 1.00 12.23 C ATOM 294 O GLN A 19 1.241 -11.831 8.110 1.00 53.24 O ATOM 295 CB GLN A 19 -1.337 -14.140 7.759 1.00 42.02 C ATOM 296 CG GLN A 19 -2.626 -13.340 7.669 1.00 52.14 C ATOM 297 CD GLN A 19 -3.616 -13.703 8.758 1.00 62.10 C ATOM 298 OE1 GLN A 19 -3.280 -14.412 9.707 1.00 5.00 O ATOM 299 NE2 GLN A 19 -4.845 -13.218 8.627 1.00 0.13 N ATOM 0 H GLN A 19 -1.036 -11.609 9.074 1.00 22.21 H new ATOM 0 HA GLN A 19 0.036 -14.335 9.401 1.00 14.21 H new ATOM 0 HB2 GLN A 19 -0.888 -14.202 6.768 1.00 42.02 H new ATOM 0 HB3 GLN A 19 -1.572 -15.159 8.066 1.00 42.02 H new ATOM 0 HG2 GLN A 19 -2.394 -12.277 7.734 1.00 52.14 H new ATOM 0 HG3 GLN A 19 -3.086 -13.507 6.695 1.00 52.14 H new ATOM 0 HE21 GLN A 19 -5.080 -12.634 7.824 1.00 0.13 H new ATOM 0 HE22 GLN A 19 -5.554 -13.429 9.329 1.00 0.13 H new ATOM 308 N ARG A 20 1.491 -13.848 7.144 1.00 50.13 N ATOM 309 CA ARG A 20 2.648 -13.447 6.352 1.00 13.01 C ATOM 310 C ARG A 20 2.302 -13.405 4.866 1.00 31.25 C ATOM 311 O ARG A 20 1.845 -14.396 4.298 1.00 71.24 O ATOM 312 CB ARG A 20 3.813 -14.410 6.589 1.00 53.25 C ATOM 313 CG ARG A 20 4.261 -14.478 8.039 1.00 24.41 C ATOM 314 CD ARG A 20 4.005 -15.853 8.637 1.00 10.11 C ATOM 315 NE ARG A 20 4.912 -16.147 9.743 1.00 4.51 N ATOM 316 CZ ARG A 20 4.937 -17.309 10.385 1.00 60.54 C ATOM 317 NH1 ARG A 20 4.109 -18.283 10.032 1.00 53.35 N ATOM 318 NH2 ARG A 20 5.792 -17.501 11.381 1.00 11.22 N ATOM 0 H ARG A 20 1.205 -14.818 7.011 1.00 50.13 H new ATOM 0 HA ARG A 20 2.943 -12.446 6.667 1.00 13.01 H new ATOM 0 HB2 ARG A 20 3.521 -15.408 6.260 1.00 53.25 H new ATOM 0 HB3 ARG A 20 4.657 -14.105 5.971 1.00 53.25 H new ATOM 0 HG2 ARG A 20 5.324 -14.244 8.104 1.00 24.41 H new ATOM 0 HG3 ARG A 20 3.732 -13.723 8.620 1.00 24.41 H new ATOM 0 HD2 ARG A 20 2.975 -15.909 8.989 1.00 10.11 H new ATOM 0 HD3 ARG A 20 4.119 -16.612 7.863 1.00 10.11 H new ATOM 0 HE ARG A 20 5.563 -15.419 10.039 1.00 4.51 H new ATOM 0 HH11 ARG A 20 3.451 -18.140 9.266 1.00 53.35 H new ATOM 0 HH12 ARG A 20 4.130 -19.175 10.527 1.00 53.35 H new ATOM 0 HH21 ARG A 20 6.432 -16.755 11.655 1.00 11.22 H new ATOM 0 HH22 ARG A 20 5.810 -18.394 11.873 1.00 11.22 H new ATOM 332 N MET A 21 2.523 -12.251 4.245 1.00 73.40 N ATOM 333 CA MET A 21 2.235 -12.081 2.826 1.00 71.15 C ATOM 334 C MET A 21 3.523 -11.911 2.026 1.00 11.02 C ATOM 335 O MET A 21 3.493 -11.770 0.803 1.00 13.21 O ATOM 336 CB MET A 21 1.323 -10.872 2.610 1.00 44.44 C ATOM 337 CG MET A 21 1.730 -9.652 3.421 1.00 54.01 C ATOM 338 SD MET A 21 0.770 -8.185 2.998 1.00 33.32 S ATOM 339 CE MET A 21 -0.895 -8.846 3.042 1.00 44.23 C ATOM 0 H MET A 21 2.900 -11.421 4.702 1.00 73.40 H new ATOM 0 HA MET A 21 1.726 -12.978 2.474 1.00 71.15 H new ATOM 0 HB2 MET A 21 1.323 -10.611 1.552 1.00 44.44 H new ATOM 0 HB3 MET A 21 0.301 -11.147 2.870 1.00 44.44 H new ATOM 0 HG2 MET A 21 1.607 -9.868 4.482 1.00 54.01 H new ATOM 0 HG3 MET A 21 2.788 -9.448 3.258 1.00 54.01 H new ATOM 0 HE1 MET A 21 -1.554 -8.140 3.547 1.00 44.23 H new ATOM 0 HE2 MET A 21 -1.249 -9.008 2.024 1.00 44.23 H new ATOM 0 HE3 MET A 21 -0.896 -9.793 3.582 1.00 44.23 H new