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= -0.501 USER MOD Set 1.2: A 19 GLN : amide:sc= -2.1 K(o=-2.6,f=-4.8!) USER MOD Set 2.1: A 10 TYR OH : rot -15:sc= -0.53 USER MOD Set 2.2: A 12 ASN : amide:sc= -0.195 K(o=-0.73,f=-1.7) USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0369) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 9.060 -10.326 4.616 1.00 54.52 N ATOM 94 CA PRO A 7 8.355 -11.428 5.277 1.00 12.43 C ATOM 95 C PRO A 7 7.911 -11.067 6.691 1.00 43.32 C ATOM 96 O PRO A 7 7.903 -11.914 7.584 1.00 25.12 O ATOM 97 CB PRO A 7 9.400 -12.546 5.314 1.00 53.32 C ATOM 98 CG PRO A 7 10.711 -11.840 5.275 1.00 41.02 C ATOM 99 CD PRO A 7 10.494 -10.608 4.440 1.00 71.42 C ATOM 0 HA PRO A 7 7.439 -11.699 4.752 1.00 12.43 H new ATOM 0 HB2 PRO A 7 9.302 -13.150 6.216 1.00 53.32 H new ATOM 0 HB3 PRO A 7 9.288 -13.221 4.465 1.00 53.32 H new ATOM 0 HG2 PRO A 7 11.043 -11.577 6.280 1.00 41.02 H new ATOM 0 HG3 PRO A 7 11.483 -12.475 4.840 1.00 41.02 H new ATOM 0 HD2 PRO A 7 11.112 -9.777 4.781 1.00 71.42 H new ATOM 0 HD3 PRO A 7 10.744 -10.783 3.393 1.00 71.42 H new ATOM 107 N ILE A 8 7.543 -9.805 6.886 1.00 34.22 N ATOM 108 CA ILE A 8 7.096 -9.334 8.191 1.00 3.33 C ATOM 109 C ILE A 8 5.668 -9.784 8.479 1.00 1.54 C ATOM 110 O ILE A 8 5.007 -10.370 7.622 1.00 34.02 O ATOM 111 CB ILE A 8 7.169 -7.798 8.290 1.00 31.52 C ATOM 112 CG1 ILE A 8 5.904 -7.168 7.704 1.00 43.52 C ATOM 113 CG2 ILE A 8 8.407 -7.280 7.575 1.00 41.54 C ATOM 114 CD1 ILE A 8 5.635 -7.574 6.272 1.00 54.31 C ATOM 0 H ILE A 8 7.546 -9.091 6.158 1.00 34.22 H new ATOM 0 HA ILE A 8 7.767 -9.770 8.931 1.00 3.33 H new ATOM 0 HB ILE A 8 7.238 -7.518 9.341 1.00 31.52 H new ATOM 0 HG12 ILE A 8 5.049 -7.449 8.319 1.00 43.52 H new ATOM 0 HG13 ILE A 8 5.991 -6.083 7.755 1.00 43.52 H new ATOM 0 HG21 ILE A 8 8.445 -6.193 7.654 1.00 41.54 H new ATOM 0 HG22 ILE A 8 9.298 -7.708 8.034 1.00 41.54 H new ATOM 0 HG23 ILE A 8 8.367 -7.567 6.524 1.00 41.54 H new ATOM 0 HD11 ILE A 8 4.723 -7.090 5.922 1.00 54.31 H new ATOM 0 HD12 ILE A 8 6.472 -7.269 5.644 1.00 54.31 H new ATOM 0 HD13 ILE A 8 5.516 -8.656 6.217 1.00 54.31 H new ATOM 126 N ILE A 9 5.198 -9.503 9.690 1.00 24.43 N ATOM 127 CA ILE A 9 3.847 -9.877 10.090 1.00 3.42 C ATOM 128 C ILE A 9 2.860 -8.748 9.812 1.00 61.21 C ATOM 129 O ILE A 9 3.176 -7.573 9.999 1.00 13.13 O ATOM 130 CB ILE A 9 3.783 -10.242 11.585 1.00 64.41 C ATOM 131 CG1 ILE A 9 2.330 -10.434 12.024 1.00 62.23 C ATOM 132 CG2 ILE A 9 4.458 -9.166 12.423 1.00 72.52 C ATOM 133 CD1 ILE A 9 1.621 -11.553 11.294 1.00 63.52 C ATOM 0 H ILE A 9 5.733 -9.018 10.411 1.00 24.43 H new ATOM 0 HA ILE A 9 3.573 -10.751 9.499 1.00 3.42 H new ATOM 0 HB ILE A 9 4.316 -11.181 11.738 1.00 64.41 H new ATOM 0 HG12 ILE A 9 2.306 -10.637 13.095 1.00 62.23 H new ATOM 0 HG13 ILE A 9 1.785 -9.504 11.864 1.00 62.23 H new ATOM 0 HG21 ILE A 9 4.404 -9.439 13.477 1.00 72.52 H new ATOM 0 HG22 ILE A 9 5.502 -9.074 12.125 1.00 72.52 H new ATOM 0 HG23 ILE A 9 3.951 -8.213 12.268 1.00 72.52 H new ATOM 0 HD11 ILE A 9 0.596 -11.632 11.656 1.00 63.52 H new ATOM 0 HD12 ILE A 9 1.613 -11.342 10.225 1.00 63.52 H new ATOM 0 HD13 ILE A 9 2.143 -12.493 11.474 1.00 63.52 H new ATOM 145 N TYR A 10 1.664 -9.113 9.365 1.00 34.34 N ATOM 146 CA TYR A 10 0.629 -8.132 9.061 1.00 44.25 C ATOM 147 C TYR A 10 -0.715 -8.559 9.641 1.00 74.23 C ATOM 148 O TYR A 10 -1.133 -9.708 9.491 1.00 50.23 O ATOM 149 CB TYR A 10 0.507 -7.942 7.548 1.00 44.53 C ATOM 150 CG TYR A 10 -0.423 -8.933 6.886 1.00 41.22 C ATOM 151 CD1 TYR A 10 0.008 -10.215 6.569 1.00 23.20 C ATOM 152 CD2 TYR A 10 -1.732 -8.587 6.576 1.00 34.03 C ATOM 153 CE1 TYR A 10 -0.838 -11.124 5.964 1.00 63.14 C ATOM 154 CE2 TYR A 10 -2.586 -9.490 5.972 1.00 1.13 C ATOM 155 CZ TYR A 10 -2.134 -10.757 5.668 1.00 41.02 C ATOM 156 OH TYR A 10 -2.981 -11.659 5.065 1.00 44.32 O ATOM 0 H TYR A 10 1.387 -10.082 9.205 1.00 34.34 H new ATOM 0 HA TYR A 10 0.916 -7.185 9.518 1.00 44.25 H new ATOM 0 HB2 TYR A 10 0.152 -6.932 7.345 1.00 44.53 H new ATOM 0 HB3 TYR A 10 1.496 -8.029 7.099 1.00 44.53 H new ATOM 0 HD1 TYR A 10 1.022 -10.506 6.800 1.00 23.20 H new ATOM 0 HD2 TYR A 10 -2.089 -7.595 6.811 1.00 34.03 H new ATOM 0 HE1 TYR A 10 -0.486 -12.117 5.724 1.00 63.14 H new ATOM 0 HE2 TYR A 10 -3.601 -9.205 5.739 1.00 1.13 H new ATOM 0 HH TYR A 10 -2.460 -12.405 4.702 1.00 44.32 H new ATOM 166 N CYS A 11 -1.390 -7.626 10.304 1.00 44.21 N ATOM 167 CA CYS A 11 -2.687 -7.903 10.908 1.00 54.24 C ATOM 168 C CYS A 11 -3.821 -7.475 9.980 1.00 11.53 C ATOM 169 O CYS A 11 -3.995 -6.289 9.703 1.00 53.22 O ATOM 170 CB CYS A 11 -2.813 -7.182 12.251 1.00 3.41 C ATOM 171 SG CYS A 11 -1.790 -7.898 13.578 1.00 41.34 S ATOM 0 H CYS A 11 -1.059 -6.670 10.436 1.00 44.21 H new ATOM 0 HA CYS A 11 -2.761 -8.978 11.073 1.00 54.24 H new ATOM 0 HB2 CYS A 11 -2.536 -6.136 12.117 1.00 3.41 H new ATOM 0 HB3 CYS A 11 -3.857 -7.198 12.563 1.00 3.41 H new ATOM 176 N ASN A 12 -4.589 -8.449 9.505 1.00 74.33 N ATOM 177 CA ASN A 12 -5.706 -8.174 8.608 1.00 14.14 C ATOM 178 C ASN A 12 -7.005 -8.007 9.392 1.00 5.04 C ATOM 179 O ASN A 12 -7.692 -8.984 9.689 1.00 12.04 O ATOM 180 CB ASN A 12 -5.857 -9.302 7.586 1.00 43.35 C ATOM 181 CG ASN A 12 -6.172 -8.783 6.196 1.00 64.45 C ATOM 182 OD1 ASN A 12 -6.616 -7.647 6.031 1.00 63.25 O ATOM 183 ND2 ASN A 12 -5.942 -9.617 5.188 1.00 55.05 N ATOM 0 H ASN A 12 -4.459 -9.436 9.726 1.00 74.33 H new ATOM 0 HA ASN A 12 -5.496 -7.242 8.083 1.00 14.14 H new ATOM 0 HB2 ASN A 12 -4.937 -9.885 7.553 1.00 43.35 H new ATOM 0 HB3 ASN A 12 -6.650 -9.977 7.908 1.00 43.35 H new ATOM 0 HD21 ASN A 12 -6.134 -9.324 4.230 1.00 55.05 H new ATOM 0 HD22 ASN A 12 -5.573 -10.550 5.372 1.00 55.05 H new ATOM 190 N ARG A 13 -7.333 -6.763 9.724 1.00 54.31 N ATOM 191 CA ARG A 13 -8.548 -6.467 10.474 1.00 73.53 C ATOM 192 C ARG A 13 -9.758 -7.145 9.837 1.00 32.43 C ATOM 193 O ARG A 13 -10.701 -7.532 10.529 1.00 43.33 O ATOM 194 CB ARG A 13 -8.775 -4.956 10.544 1.00 74.33 C ATOM 195 CG ARG A 13 -9.916 -4.470 9.664 1.00 64.30 C ATOM 196 CD ARG A 13 -10.045 -2.956 9.706 1.00 42.33 C ATOM 197 NE ARG A 13 -8.869 -2.291 9.150 1.00 54.52 N ATOM 198 CZ ARG A 13 -8.627 -0.992 9.286 1.00 50.42 C ATOM 199 NH1 ARG A 13 -9.474 -0.222 9.956 1.00 22.41 N ATOM 200 NH2 ARG A 13 -7.535 -0.460 8.751 1.00 13.41 N ATOM 0 H ARG A 13 -6.774 -5.944 9.486 1.00 54.31 H new ATOM 0 HA ARG A 13 -8.425 -6.856 11.485 1.00 73.53 H new ATOM 0 HB2 ARG A 13 -8.979 -4.675 11.577 1.00 74.33 H new ATOM 0 HB3 ARG A 13 -7.858 -4.445 10.250 1.00 74.33 H new ATOM 0 HG2 ARG A 13 -9.748 -4.794 8.637 1.00 64.30 H new ATOM 0 HG3 ARG A 13 -10.850 -4.925 9.993 1.00 64.30 H new ATOM 0 HD2 ARG A 13 -10.931 -2.652 9.148 1.00 42.33 H new ATOM 0 HD3 ARG A 13 -10.191 -2.633 10.737 1.00 42.33 H new ATOM 0 HE ARG A 13 -8.197 -2.855 8.629 1.00 54.52 H new ATOM 0 HH11 ARG A 13 -10.314 -0.627 10.369 1.00 22.41 H new ATOM 0 HH12 ARG A 13 -9.285 0.775 10.059 1.00 22.41 H new ATOM 0 HH21 ARG A 13 -6.881 -1.049 8.235 1.00 13.41 H new ATOM 0 HH22 ARG A 13 -7.350 0.538 8.856 1.00 13.41 H new ATOM 214 N ARG A 14 -9.724 -7.286 8.516 1.00 14.22 N ATOM 215 CA ARG A 14 -10.818 -7.915 7.786 1.00 34.25 C ATOM 216 C ARG A 14 -11.100 -9.314 8.328 1.00 3.33 C ATOM 217 O ARG A 14 -12.255 -9.705 8.500 1.00 41.23 O ATOM 218 CB ARG A 14 -10.488 -7.992 6.295 1.00 45.41 C ATOM 219 CG ARG A 14 -10.370 -6.632 5.627 1.00 51.54 C ATOM 220 CD ARG A 14 -11.646 -5.820 5.788 1.00 43.50 C ATOM 221 NE ARG A 14 -12.816 -6.534 5.287 1.00 75.23 N ATOM 222 CZ ARG A 14 -14.046 -6.031 5.299 1.00 44.44 C ATOM 223 NH1 ARG A 14 -14.263 -4.816 5.783 1.00 13.12 N ATOM 224 NH2 ARG A 14 -15.060 -6.742 4.824 1.00 32.44 N ATOM 0 H ARG A 14 -8.951 -6.973 7.929 1.00 14.22 H new ATOM 0 HA ARG A 14 -11.710 -7.304 7.922 1.00 34.25 H new ATOM 0 HB2 ARG A 14 -9.551 -8.533 6.166 1.00 45.41 H new ATOM 0 HB3 ARG A 14 -11.262 -8.570 5.790 1.00 45.41 H new ATOM 0 HG2 ARG A 14 -9.532 -6.085 6.059 1.00 51.54 H new ATOM 0 HG3 ARG A 14 -10.152 -6.764 4.567 1.00 51.54 H new ATOM 0 HD2 ARG A 14 -11.792 -5.579 6.841 1.00 43.50 H new ATOM 0 HD3 ARG A 14 -11.543 -4.874 5.256 1.00 43.50 H new ATOM 0 HE ARG A 14 -12.682 -7.471 4.907 1.00 75.23 H new ATOM 0 HH11 ARG A 14 -13.485 -4.266 6.147 1.00 13.12 H new ATOM 0 HH12 ARG A 14 -15.208 -4.432 5.791 1.00 13.12 H new ATOM 0 HH21 ARG A 14 -14.896 -7.676 4.449 1.00 32.44 H new ATOM 0 HH22 ARG A 14 -16.003 -6.355 4.834 1.00 32.44 H new ATOM 238 N THR A 15 -10.036 -10.064 8.596 1.00 24.31 N ATOM 239 CA THR A 15 -10.167 -11.419 9.116 1.00 34.25 C ATOM 240 C THR A 15 -9.764 -11.486 10.585 1.00 15.31 C ATOM 241 O THR A 15 -9.683 -12.566 11.168 1.00 1.12 O ATOM 242 CB THR A 15 -9.308 -12.415 8.315 1.00 72.04 C ATOM 243 OG1 THR A 15 -8.173 -12.817 9.089 1.00 1.11 O ATOM 244 CG2 THR A 15 -8.842 -11.796 7.006 1.00 51.24 C ATOM 0 H THR A 15 -9.073 -9.755 8.461 1.00 24.31 H new ATOM 0 HA THR A 15 -11.217 -11.694 9.016 1.00 34.25 H new ATOM 0 HB THR A 15 -9.920 -13.288 8.089 1.00 72.04 H new ATOM 0 HG1 THR A 15 -7.633 -13.451 8.573 1.00 1.11 H new ATOM 0 HG21 THR A 15 -8.237 -12.518 6.457 1.00 51.24 H new ATOM 0 HG22 THR A 15 -9.709 -11.518 6.406 1.00 51.24 H new ATOM 0 HG23 THR A 15 -8.246 -10.908 7.215 1.00 51.24 H new ATOM 252 N GLY A 16 -9.514 -10.323 11.179 1.00 42.43 N ATOM 253 CA GLY A 16 -9.123 -10.272 12.575 1.00 1.44 C ATOM 254 C GLY A 16 -8.037 -11.275 12.911 1.00 75.14 C ATOM 255 O GLY A 16 -8.119 -11.976 13.920 1.00 41.31 O ATOM 0 H GLY A 16 -9.575 -9.415 10.718 1.00 42.43 H new ATOM 0 HA2 GLY A 16 -8.772 -9.268 12.814 1.00 1.44 H new ATOM 0 HA3 GLY A 16 -9.995 -10.463 13.200 1.00 1.44 H new ATOM 259 N LYS A 17 -7.018 -11.347 12.062 1.00 61.33 N ATOM 260 CA LYS A 17 -5.911 -12.273 12.272 1.00 41.35 C ATOM 261 C LYS A 17 -4.649 -11.778 11.572 1.00 25.45 C ATOM 262 O LYS A 17 -4.708 -11.247 10.463 1.00 15.55 O ATOM 263 CB LYS A 17 -6.279 -13.666 11.757 1.00 73.02 C ATOM 264 CG LYS A 17 -7.293 -14.388 12.628 1.00 25.01 C ATOM 265 CD LYS A 17 -7.523 -15.812 12.152 1.00 74.35 C ATOM 266 CE LYS A 17 -8.132 -16.675 13.247 1.00 54.45 C ATOM 267 NZ LYS A 17 -9.445 -16.142 13.707 1.00 45.31 N ATOM 0 H LYS A 17 -6.935 -10.775 11.221 1.00 61.33 H new ATOM 0 HA LYS A 17 -5.715 -12.329 13.343 1.00 41.35 H new ATOM 0 HB2 LYS A 17 -6.678 -13.577 10.747 1.00 73.02 H new ATOM 0 HB3 LYS A 17 -5.374 -14.270 11.690 1.00 73.02 H new ATOM 0 HG2 LYS A 17 -6.944 -14.400 13.660 1.00 25.01 H new ATOM 0 HG3 LYS A 17 -8.237 -13.843 12.617 1.00 25.01 H new ATOM 0 HD2 LYS A 17 -8.183 -15.804 11.284 1.00 74.35 H new ATOM 0 HD3 LYS A 17 -6.577 -16.246 11.829 1.00 74.35 H new ATOM 0 HE2 LYS A 17 -8.262 -17.692 12.878 1.00 54.45 H new ATOM 0 HE3 LYS A 17 -7.445 -16.728 14.092 1.00 54.45 H new ATOM 0 HZ1 LYS A 17 -9.867 -16.802 14.391 1.00 45.31 H new ATOM 0 HZ2 LYS A 17 -9.305 -15.216 14.160 1.00 45.31 H new ATOM 0 HZ3 LYS A 17 -10.081 -16.035 12.891 1.00 45.31 H new ATOM 281 N CYS A 18 -3.506 -11.958 12.227 1.00 72.40 N ATOM 282 CA CYS A 18 -2.229 -11.532 11.668 1.00 1.14 C ATOM 283 C CYS A 18 -1.527 -12.692 10.969 1.00 63.14 C ATOM 284 O CYS A 18 -1.459 -13.800 11.500 1.00 4.00 O ATOM 285 CB CYS A 18 -1.330 -10.967 12.770 1.00 61.10 C ATOM 286 SG CYS A 18 -2.166 -9.790 13.881 1.00 23.34 S ATOM 0 H CYS A 18 -3.439 -12.396 13.146 1.00 72.40 H new ATOM 0 HA CYS A 18 -2.425 -10.752 10.932 1.00 1.14 H new ATOM 0 HB2 CYS A 18 -0.937 -11.793 13.363 1.00 61.10 H new ATOM 0 HB3 CYS A 18 -0.476 -10.471 12.309 1.00 61.10 H new ATOM 291 N GLN A 19 -1.007 -12.428 9.774 1.00 4.04 N ATOM 292 CA GLN A 19 -0.310 -13.450 9.002 1.00 32.00 C ATOM 293 C GLN A 19 0.965 -12.889 8.381 1.00 53.30 C ATOM 294 O GLN A 19 1.316 -11.729 8.601 1.00 35.41 O ATOM 295 CB GLN A 19 -1.224 -14.003 7.907 1.00 32.13 C ATOM 296 CG GLN A 19 -2.492 -13.189 7.704 1.00 2.02 C ATOM 297 CD GLN A 19 -3.593 -13.573 8.672 1.00 14.03 C ATOM 298 OE1 GLN A 19 -3.363 -14.309 9.633 1.00 53.35 O ATOM 299 NE2 GLN A 19 -4.799 -13.075 8.425 1.00 74.52 N ATOM 0 H GLN A 19 -1.055 -11.516 9.320 1.00 4.04 H new ATOM 0 HA GLN A 19 -0.036 -14.258 9.680 1.00 32.00 H new ATOM 0 HB2 GLN A 19 -0.671 -14.039 6.968 1.00 32.13 H new ATOM 0 HB3 GLN A 19 -1.497 -15.028 8.156 1.00 32.13 H new ATOM 0 HG2 GLN A 19 -2.262 -12.130 7.823 1.00 2.02 H new ATOM 0 HG3 GLN A 19 -2.847 -13.326 6.683 1.00 2.02 H new ATOM 0 HE21 GLN A 19 -4.945 -12.469 7.617 1.00 74.52 H new ATOM 0 HE22 GLN A 19 -5.579 -13.298 9.043 1.00 74.52 H new ATOM 308 N ARG A 20 1.654 -13.719 7.605 1.00 51.53 N ATOM 309 CA ARG A 20 2.891 -13.305 6.953 1.00 31.22 C ATOM 310 C ARG A 20 2.684 -13.138 5.451 1.00 42.24 C ATOM 311 O ARG A 20 2.254 -14.066 4.766 1.00 11.43 O ATOM 312 CB ARG A 20 3.997 -14.329 7.216 1.00 42.43 C ATOM 313 CG ARG A 20 3.632 -15.742 6.793 1.00 31.33 C ATOM 314 CD ARG A 20 4.555 -16.253 5.698 1.00 4.42 C ATOM 315 NE ARG A 20 3.952 -17.345 4.939 1.00 44.54 N ATOM 316 CZ ARG A 20 4.624 -18.097 4.074 1.00 1.11 C ATOM 317 NH1 ARG A 20 5.914 -17.877 3.861 1.00 1.11 N ATOM 318 NH2 ARG A 20 4.005 -19.072 3.421 1.00 63.21 N ATOM 0 H ARG A 20 1.377 -14.682 7.412 1.00 51.53 H new ATOM 0 HA ARG A 20 3.189 -12.343 7.370 1.00 31.22 H new ATOM 0 HB2 ARG A 20 4.898 -14.022 6.686 1.00 42.43 H new ATOM 0 HB3 ARG A 20 4.236 -14.328 8.279 1.00 42.43 H new ATOM 0 HG2 ARG A 20 3.687 -16.406 7.655 1.00 31.33 H new ATOM 0 HG3 ARG A 20 2.601 -15.762 6.440 1.00 31.33 H new ATOM 0 HD2 ARG A 20 4.802 -15.435 5.022 1.00 4.42 H new ATOM 0 HD3 ARG A 20 5.490 -16.594 6.142 1.00 4.42 H new ATOM 0 HE ARG A 20 2.961 -17.541 5.081 1.00 44.54 H new ATOM 0 HH11 ARG A 20 6.393 -17.129 4.362 1.00 1.11 H new ATOM 0 HH12 ARG A 20 6.427 -18.456 3.196 1.00 1.11 H new ATOM 0 HH21 ARG A 20 3.013 -19.245 3.583 1.00 63.21 H new ATOM 0 HH22 ARG A 20 4.521 -19.649 2.757 1.00 63.21 H new ATOM 332 N MET A 21 2.994 -11.948 4.945 1.00 75.31 N ATOM 333 CA MET A 21 2.842 -11.660 3.523 1.00 2.14 C ATOM 334 C MET A 21 4.135 -11.097 2.942 1.00 3.23 C ATOM 335 O MET A 21 5.228 -11.395 3.427 1.00 14.01 O ATOM 336 CB MET A 21 1.696 -10.671 3.301 1.00 63.00 C ATOM 337 CG MET A 21 1.846 -9.380 4.090 1.00 71.14 C ATOM 338 SD MET A 21 2.754 -8.113 3.183 1.00 75.44 S ATOM 339 CE MET A 21 1.416 -7.287 2.325 1.00 13.21 C ATOM 0 H MET A 21 3.351 -11.169 5.498 1.00 75.31 H new ATOM 0 HA MET A 21 2.610 -12.594 3.011 1.00 2.14 H new ATOM 0 HB2 MET A 21 1.633 -10.433 2.239 1.00 63.00 H new ATOM 0 HB3 MET A 21 0.756 -11.149 3.577 1.00 63.00 H new ATOM 0 HG2 MET A 21 0.858 -8.999 4.347 1.00 71.14 H new ATOM 0 HG3 MET A 21 2.361 -9.589 5.028 1.00 71.14 H new ATOM 0 HE1 MET A 21 1.819 -6.475 1.719 1.00 13.21 H new ATOM 0 HE2 MET A 21 0.902 -8.000 1.681 1.00 13.21 H new ATOM 0 HE3 MET A 21 0.712 -6.882 3.052 1.00 13.21 H new