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 165:sc= -0.569 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.877 F(o=-2.2,f=-1.4) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.522 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.15 K(o=-2.2,f=-4.5!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.582 -9.585 4.053 1.00 71.03 N ATOM 94 CA PRO A 7 7.689 -10.644 4.532 1.00 21.31 C ATOM 95 C PRO A 7 7.285 -10.446 5.989 1.00 74.41 C ATOM 96 O PRO A 7 7.084 -11.414 6.724 1.00 53.22 O ATOM 97 CB PRO A 7 8.531 -11.914 4.378 1.00 15.25 C ATOM 98 CG PRO A 7 9.942 -11.443 4.444 1.00 3.22 C ATOM 99 CD PRO A 7 9.952 -10.074 3.822 1.00 54.10 C ATOM 0 HA PRO A 7 6.751 -10.668 3.978 1.00 21.31 H new ATOM 0 HB2 PRO A 7 8.315 -12.631 5.171 1.00 15.25 H new ATOM 0 HB3 PRO A 7 8.324 -12.414 3.432 1.00 15.25 H new ATOM 0 HG2 PRO A 7 10.293 -11.405 5.475 1.00 3.22 H new ATOM 0 HG3 PRO A 7 10.605 -12.121 3.906 1.00 3.22 H new ATOM 0 HD2 PRO A 7 10.694 -9.426 4.288 1.00 54.10 H new ATOM 0 HD3 PRO A 7 10.190 -10.117 2.759 1.00 54.10 H new ATOM 107 N ILE A 8 7.167 -9.188 6.400 1.00 74.33 N ATOM 108 CA ILE A 8 6.784 -8.865 7.769 1.00 44.24 C ATOM 109 C ILE A 8 5.395 -9.403 8.093 1.00 11.21 C ATOM 110 O ILE A 8 4.691 -9.903 7.215 1.00 65.20 O ATOM 111 CB ILE A 8 6.804 -7.345 8.014 1.00 3.43 C ATOM 112 CG1 ILE A 8 6.238 -6.603 6.802 1.00 14.52 C ATOM 113 CG2 ILE A 8 8.220 -6.875 8.315 1.00 32.23 C ATOM 114 CD1 ILE A 8 4.896 -7.130 6.344 1.00 40.02 C ATOM 0 H ILE A 8 7.331 -8.376 5.805 1.00 74.33 H new ATOM 0 HA ILE A 8 7.516 -9.340 8.422 1.00 44.24 H new ATOM 0 HB ILE A 8 6.177 -7.124 8.878 1.00 3.43 H new ATOM 0 HG12 ILE A 8 6.140 -5.545 7.047 1.00 14.52 H new ATOM 0 HG13 ILE A 8 6.948 -6.675 5.978 1.00 14.52 H new ATOM 0 HG21 ILE A 8 8.217 -5.798 8.486 1.00 32.23 H new ATOM 0 HG22 ILE A 8 8.590 -7.383 9.206 1.00 32.23 H new ATOM 0 HG23 ILE A 8 8.868 -7.107 7.469 1.00 32.23 H new ATOM 0 HD11 ILE A 8 4.555 -6.557 5.481 1.00 40.02 H new ATOM 0 HD12 ILE A 8 4.993 -8.180 6.067 1.00 40.02 H new ATOM 0 HD13 ILE A 8 4.172 -7.033 7.153 1.00 40.02 H new ATOM 126 N ILE A 9 5.005 -9.295 9.359 1.00 44.42 N ATOM 127 CA ILE A 9 3.699 -9.767 9.798 1.00 34.54 C ATOM 128 C ILE A 9 2.659 -8.655 9.726 1.00 15.34 C ATOM 129 O ILE A 9 2.948 -7.499 10.036 1.00 2.23 O ATOM 130 CB ILE A 9 3.752 -10.312 11.238 1.00 62.30 C ATOM 131 CG1 ILE A 9 2.340 -10.609 11.747 1.00 21.01 C ATOM 132 CG2 ILE A 9 4.454 -9.321 12.154 1.00 51.32 C ATOM 133 CD1 ILE A 9 1.614 -11.660 10.937 1.00 23.42 C ATOM 0 H ILE A 9 5.576 -8.885 10.098 1.00 44.42 H new ATOM 0 HA ILE A 9 3.412 -10.573 9.123 1.00 34.54 H new ATOM 0 HB ILE A 9 4.320 -11.242 11.238 1.00 62.30 H new ATOM 0 HG12 ILE A 9 2.398 -10.938 12.785 1.00 21.01 H new ATOM 0 HG13 ILE A 9 1.758 -9.688 11.737 1.00 21.01 H new ATOM 0 HG21 ILE A 9 4.483 -9.720 13.168 1.00 51.32 H new ATOM 0 HG22 ILE A 9 5.471 -9.156 11.799 1.00 51.32 H new ATOM 0 HG23 ILE A 9 3.911 -8.376 12.152 1.00 51.32 H new ATOM 0 HD11 ILE A 9 0.620 -11.819 11.355 1.00 23.42 H new ATOM 0 HD12 ILE A 9 1.524 -11.325 9.904 1.00 23.42 H new ATOM 0 HD13 ILE A 9 2.174 -12.594 10.968 1.00 23.42 H new ATOM 145 N TYR A 10 1.446 -9.011 9.317 1.00 22.43 N ATOM 146 CA TYR A 10 0.362 -8.043 9.204 1.00 41.01 C ATOM 147 C TYR A 10 -0.924 -8.591 9.816 1.00 43.51 C ATOM 148 O TYR A 10 -1.314 -9.729 9.556 1.00 63.24 O ATOM 149 CB TYR A 10 0.127 -7.678 7.737 1.00 20.51 C ATOM 150 CG TYR A 10 -0.812 -8.623 7.022 1.00 55.34 C ATOM 151 CD1 TYR A 10 -2.152 -8.298 6.843 1.00 22.30 C ATOM 152 CD2 TYR A 10 -0.361 -9.839 6.525 1.00 74.30 C ATOM 153 CE1 TYR A 10 -3.014 -9.158 6.191 1.00 71.15 C ATOM 154 CE2 TYR A 10 -1.216 -10.705 5.870 1.00 52.51 C ATOM 155 CZ TYR A 10 -2.541 -10.360 5.705 1.00 15.44 C ATOM 156 OH TYR A 10 -3.396 -11.219 5.055 1.00 74.53 O ATOM 0 H TYR A 10 1.189 -9.964 9.058 1.00 22.43 H new ATOM 0 HA TYR A 10 0.651 -7.147 9.753 1.00 41.01 H new ATOM 0 HB2 TYR A 10 -0.277 -6.667 7.683 1.00 20.51 H new ATOM 0 HB3 TYR A 10 1.084 -7.667 7.216 1.00 20.51 H new ATOM 0 HD1 TYR A 10 -2.525 -7.357 7.220 1.00 22.30 H new ATOM 0 HD2 TYR A 10 0.676 -10.113 6.653 1.00 74.30 H new ATOM 0 HE1 TYR A 10 -4.053 -8.891 6.062 1.00 71.15 H new ATOM 0 HE2 TYR A 10 -0.849 -11.647 5.490 1.00 52.51 H new ATOM 0 HH TYR A 10 -2.876 -11.895 4.572 1.00 74.53 H new ATOM 166 N CYS A 11 -1.579 -7.771 10.631 1.00 51.22 N ATOM 167 CA CYS A 11 -2.821 -8.170 11.281 1.00 13.02 C ATOM 168 C CYS A 11 -4.031 -7.671 10.496 1.00 10.02 C ATOM 169 O CYS A 11 -4.257 -6.467 10.384 1.00 51.03 O ATOM 170 CB CYS A 11 -2.869 -7.629 12.712 1.00 73.25 C ATOM 171 SG CYS A 11 -1.726 -8.462 13.860 1.00 50.51 S ATOM 0 H CYS A 11 -1.270 -6.826 10.857 1.00 51.22 H new ATOM 0 HA CYS A 11 -2.853 -9.259 11.310 1.00 13.02 H new ATOM 0 HB2 CYS A 11 -2.637 -6.564 12.694 1.00 73.25 H new ATOM 0 HB3 CYS A 11 -3.886 -7.728 13.093 1.00 73.25 H new ATOM 176 N ASN A 12 -4.805 -8.606 9.955 1.00 33.24 N ATOM 177 CA ASN A 12 -5.992 -8.262 9.181 1.00 40.14 C ATOM 178 C ASN A 12 -7.229 -8.215 10.072 1.00 31.12 C ATOM 179 O ASN A 12 -7.899 -9.228 10.276 1.00 42.13 O ATOM 180 CB ASN A 12 -6.201 -9.274 8.052 1.00 1.31 C ATOM 181 CG ASN A 12 -6.704 -8.623 6.778 1.00 44.11 C ATOM 182 OD1 ASN A 12 -7.613 -7.665 6.922 1.00 53.23 O flip ATOM 183 ND2 ASN A 12 -6.279 -8.977 5.678 1.00 64.55 N flip ATOM 0 H ASN A 12 -4.632 -9.608 10.038 1.00 33.24 H new ATOM 0 HA ASN A 12 -5.839 -7.273 8.750 1.00 40.14 H new ATOM 0 HB2 ASN A 12 -5.261 -9.786 7.848 1.00 1.31 H new ATOM 0 HB3 ASN A 12 -6.914 -10.033 8.375 1.00 1.31 H new ATOM 0 HD21 ASN A 12 -5.580 -9.718 5.615 1.00 64.55 H new ATOM 0 HD22 ASN A 12 -6.625 -8.530 4.829 1.00 64.55 H new ATOM 190 N ARG A 13 -7.526 -7.032 10.601 1.00 74.52 N ATOM 191 CA ARG A 13 -8.682 -6.853 11.471 1.00 74.41 C ATOM 192 C ARG A 13 -9.931 -7.474 10.851 1.00 22.20 C ATOM 193 O ARG A 13 -10.801 -7.981 11.559 1.00 13.42 O ATOM 194 CB ARG A 13 -8.919 -5.366 11.740 1.00 32.22 C ATOM 195 CG ARG A 13 -10.151 -4.810 11.045 1.00 40.02 C ATOM 196 CD ARG A 13 -10.298 -3.315 11.283 1.00 62.31 C ATOM 197 NE ARG A 13 -10.636 -3.013 12.671 1.00 55.21 N ATOM 198 CZ ARG A 13 -10.914 -1.790 13.110 1.00 32.30 C ATOM 199 NH1 ARG A 13 -10.894 -0.761 12.274 1.00 60.51 N ATOM 200 NH2 ARG A 13 -11.213 -1.595 14.388 1.00 54.01 N ATOM 0 H ARG A 13 -6.982 -6.184 10.442 1.00 74.52 H new ATOM 0 HA ARG A 13 -8.476 -7.358 12.415 1.00 74.41 H new ATOM 0 HB2 ARG A 13 -9.017 -5.211 12.814 1.00 32.22 H new ATOM 0 HB3 ARG A 13 -8.044 -4.803 11.416 1.00 32.22 H new ATOM 0 HG2 ARG A 13 -10.085 -5.004 9.974 1.00 40.02 H new ATOM 0 HG3 ARG A 13 -11.039 -5.326 11.409 1.00 40.02 H new ATOM 0 HD2 ARG A 13 -9.367 -2.813 11.019 1.00 62.31 H new ATOM 0 HD3 ARG A 13 -11.072 -2.918 10.627 1.00 62.31 H new ATOM 0 HE ARG A 13 -10.660 -3.783 13.340 1.00 55.21 H new ATOM 0 HH11 ARG A 13 -10.665 -0.907 11.291 1.00 60.51 H new ATOM 0 HH12 ARG A 13 -11.108 0.177 12.614 1.00 60.51 H new ATOM 0 HH21 ARG A 13 -11.230 -2.384 15.034 1.00 54.01 H new ATOM 0 HH22 ARG A 13 -11.426 -0.656 14.724 1.00 54.01 H new ATOM 214 N ARG A 14 -10.011 -7.431 9.525 1.00 12.42 N ATOM 215 CA ARG A 14 -11.153 -7.987 8.810 1.00 15.13 C ATOM 216 C ARG A 14 -11.364 -9.452 9.179 1.00 34.42 C ATOM 217 O ARG A 14 -12.495 -9.896 9.385 1.00 63.33 O ATOM 218 CB ARG A 14 -10.951 -7.854 7.300 1.00 63.22 C ATOM 219 CG ARG A 14 -10.939 -6.415 6.811 1.00 60.11 C ATOM 220 CD ARG A 14 -12.231 -5.696 7.165 1.00 74.13 C ATOM 221 NE ARG A 14 -13.409 -6.433 6.713 1.00 2.41 N ATOM 222 CZ ARG A 14 -14.653 -6.097 7.034 1.00 34.10 C ATOM 223 NH1 ARG A 14 -14.881 -5.042 7.804 1.00 34.21 N ATOM 224 NH2 ARG A 14 -15.673 -6.817 6.584 1.00 70.11 N ATOM 0 H ARG A 14 -9.298 -7.017 8.924 1.00 12.42 H new ATOM 0 HA ARG A 14 -12.041 -7.425 9.101 1.00 15.13 H new ATOM 0 HB2 ARG A 14 -10.010 -8.330 7.025 1.00 63.22 H new ATOM 0 HB3 ARG A 14 -11.745 -8.397 6.787 1.00 63.22 H new ATOM 0 HG2 ARG A 14 -10.094 -5.886 7.253 1.00 60.11 H new ATOM 0 HG3 ARG A 14 -10.796 -6.398 5.731 1.00 60.11 H new ATOM 0 HD2 ARG A 14 -12.284 -5.555 8.245 1.00 74.13 H new ATOM 0 HD3 ARG A 14 -12.229 -4.704 6.714 1.00 74.13 H new ATOM 0 HE ARG A 14 -13.268 -7.250 6.119 1.00 2.41 H new ATOM 0 HH11 ARG A 14 -14.100 -4.486 8.152 1.00 34.21 H new ATOM 0 HH12 ARG A 14 -15.838 -4.786 8.049 1.00 34.21 H new ATOM 0 HH21 ARG A 14 -15.502 -7.629 5.991 1.00 70.11 H new ATOM 0 HH22 ARG A 14 -16.628 -6.558 6.831 1.00 70.11 H new ATOM 238 N THR A 15 -10.268 -10.201 9.261 1.00 15.41 N ATOM 239 CA THR A 15 -10.333 -11.616 9.603 1.00 1.22 C ATOM 240 C THR A 15 -9.811 -11.865 11.014 1.00 52.23 C ATOM 241 O THR A 15 -9.663 -13.010 11.438 1.00 2.10 O ATOM 242 CB THR A 15 -9.524 -12.471 8.610 1.00 25.22 C ATOM 243 OG1 THR A 15 -8.322 -12.939 9.233 1.00 60.21 O ATOM 244 CG2 THR A 15 -9.176 -11.671 7.364 1.00 14.31 C ATOM 0 H THR A 15 -9.325 -9.850 9.095 1.00 15.41 H new ATOM 0 HA THR A 15 -11.382 -11.906 9.550 1.00 1.22 H new ATOM 0 HB THR A 15 -10.137 -13.323 8.316 1.00 25.22 H new ATOM 0 HG1 THR A 15 -7.814 -13.483 8.596 1.00 60.21 H new ATOM 0 HG21 THR A 15 -8.605 -12.296 6.678 1.00 14.31 H new ATOM 0 HG22 THR A 15 -10.093 -11.341 6.876 1.00 14.31 H new ATOM 0 HG23 THR A 15 -8.581 -10.802 7.644 1.00 14.31 H new ATOM 252 N GLY A 16 -9.535 -10.784 11.737 1.00 3.21 N ATOM 253 CA GLY A 16 -9.033 -10.907 13.093 1.00 21.22 C ATOM 254 C GLY A 16 -7.912 -11.922 13.207 1.00 55.23 C ATOM 255 O GLY A 16 -7.912 -12.760 14.109 1.00 52.13 O ATOM 0 H GLY A 16 -9.650 -9.825 11.408 1.00 3.21 H new ATOM 0 HA2 GLY A 16 -8.675 -9.936 13.434 1.00 21.22 H new ATOM 0 HA3 GLY A 16 -9.850 -11.196 13.755 1.00 21.22 H new ATOM 259 N LYS A 17 -6.955 -11.849 12.289 1.00 42.45 N ATOM 260 CA LYS A 17 -5.823 -12.768 12.288 1.00 42.50 C ATOM 261 C LYS A 17 -4.620 -12.149 11.583 1.00 1.43 C ATOM 262 O LYS A 17 -4.764 -11.480 10.559 1.00 3.35 O ATOM 263 CB LYS A 17 -6.207 -14.082 11.605 1.00 41.13 C ATOM 264 CG LYS A 17 -7.146 -14.945 12.430 1.00 52.53 C ATOM 265 CD LYS A 17 -7.392 -16.290 11.769 1.00 73.52 C ATOM 266 CE LYS A 17 -8.027 -17.278 12.736 1.00 62.43 C ATOM 267 NZ LYS A 17 -7.416 -18.632 12.626 1.00 72.13 N ATOM 0 H LYS A 17 -6.941 -11.162 11.535 1.00 42.45 H new ATOM 0 HA LYS A 17 -5.551 -12.970 13.324 1.00 42.50 H new ATOM 0 HB2 LYS A 17 -6.678 -13.860 10.648 1.00 41.13 H new ATOM 0 HB3 LYS A 17 -5.301 -14.648 11.390 1.00 41.13 H new ATOM 0 HG2 LYS A 17 -6.723 -15.098 13.423 1.00 52.53 H new ATOM 0 HG3 LYS A 17 -8.095 -14.426 12.565 1.00 52.53 H new ATOM 0 HD2 LYS A 17 -8.041 -16.158 10.903 1.00 73.52 H new ATOM 0 HD3 LYS A 17 -6.449 -16.694 11.401 1.00 73.52 H new ATOM 0 HE2 LYS A 17 -7.915 -16.911 13.756 1.00 62.43 H new ATOM 0 HE3 LYS A 17 -9.097 -17.345 12.537 1.00 62.43 H new ATOM 0 HZ1 LYS A 17 -7.876 -19.276 13.301 1.00 72.13 H new ATOM 0 HZ2 LYS A 17 -7.545 -18.994 11.659 1.00 72.13 H new ATOM 0 HZ3 LYS A 17 -6.400 -18.573 12.841 1.00 72.13 H new ATOM 281 N CYS A 18 -3.434 -12.377 12.137 1.00 43.11 N ATOM 282 CA CYS A 18 -2.205 -11.843 11.561 1.00 12.14 C ATOM 283 C CYS A 18 -1.521 -12.883 10.679 1.00 23.24 C ATOM 284 O CYS A 18 -1.390 -14.046 11.062 1.00 51.51 O ATOM 285 CB CYS A 18 -1.252 -11.391 12.670 1.00 72.51 C ATOM 286 SG CYS A 18 -2.044 -10.389 13.969 1.00 40.14 S ATOM 0 H CYS A 18 -3.298 -12.928 12.984 1.00 43.11 H new ATOM 0 HA CYS A 18 -2.466 -10.984 10.943 1.00 12.14 H new ATOM 0 HB2 CYS A 18 -0.802 -12.271 13.129 1.00 72.51 H new ATOM 0 HB3 CYS A 18 -0.441 -10.814 12.225 1.00 72.51 H new ATOM 291 N GLN A 19 -1.086 -12.456 9.498 1.00 11.34 N ATOM 292 CA GLN A 19 -0.416 -13.350 8.562 1.00 25.33 C ATOM 293 C GLN A 19 0.796 -12.671 7.933 1.00 52.55 C ATOM 294 O GLN A 19 1.126 -11.533 8.269 1.00 23.30 O ATOM 295 CB GLN A 19 -1.387 -13.801 7.470 1.00 31.43 C ATOM 296 CG GLN A 19 -2.690 -13.018 7.454 1.00 70.51 C ATOM 297 CD GLN A 19 -3.708 -13.559 8.438 1.00 74.40 C ATOM 298 OE1 GLN A 19 -3.391 -14.402 9.277 1.00 23.44 O ATOM 299 NE2 GLN A 19 -4.941 -13.076 8.340 1.00 34.20 N ATOM 0 H GLN A 19 -1.186 -11.496 9.167 1.00 11.34 H new ATOM 0 HA GLN A 19 -0.073 -14.224 9.116 1.00 25.33 H new ATOM 0 HB2 GLN A 19 -0.901 -13.702 6.499 1.00 31.43 H new ATOM 0 HB3 GLN A 19 -1.610 -14.859 7.608 1.00 31.43 H new ATOM 0 HG2 GLN A 19 -2.485 -11.973 7.687 1.00 70.51 H new ATOM 0 HG3 GLN A 19 -3.112 -13.043 6.449 1.00 70.51 H new ATOM 0 HE21 GLN A 19 -5.160 -12.378 7.629 1.00 34.20 H new ATOM 0 HE22 GLN A 19 -5.669 -13.403 8.975 1.00 34.20 H new ATOM 308 N ARG A 20 1.454 -13.375 7.018 1.00 41.34 N ATOM 309 CA ARG A 20 2.630 -12.840 6.342 1.00 10.40 C ATOM 310 C ARG A 20 2.340 -12.586 4.866 1.00 42.34 C ATOM 311 O ARG A 20 1.929 -13.490 4.139 1.00 24.12 O ATOM 312 CB ARG A 20 3.809 -13.805 6.483 1.00 54.42 C ATOM 313 CG ARG A 20 3.532 -15.190 5.921 1.00 43.52 C ATOM 314 CD ARG A 20 3.828 -16.275 6.944 1.00 35.00 C ATOM 315 NE ARG A 20 3.157 -17.531 6.618 1.00 24.13 N ATOM 316 CZ ARG A 20 3.207 -18.612 7.389 1.00 42.02 C ATOM 317 NH1 ARG A 20 3.892 -18.590 8.524 1.00 13.11 N ATOM 318 NH2 ARG A 20 2.571 -19.718 7.024 1.00 12.15 N ATOM 0 H ARG A 20 1.193 -14.317 6.728 1.00 41.34 H new ATOM 0 HA ARG A 20 2.888 -11.891 6.812 1.00 10.40 H new ATOM 0 HB2 ARG A 20 4.676 -13.383 5.975 1.00 54.42 H new ATOM 0 HB3 ARG A 20 4.070 -13.895 7.537 1.00 54.42 H new ATOM 0 HG2 ARG A 20 2.489 -15.256 5.610 1.00 43.52 H new ATOM 0 HG3 ARG A 20 4.141 -15.351 5.031 1.00 43.52 H new ATOM 0 HD2 ARG A 20 4.904 -16.441 6.995 1.00 35.00 H new ATOM 0 HD3 ARG A 20 3.510 -15.939 7.931 1.00 35.00 H new ATOM 0 HE ARG A 20 2.621 -17.581 5.752 1.00 24.13 H new ATOM 0 HH11 ARG A 20 4.382 -17.742 8.807 1.00 13.11 H new ATOM 0 HH12 ARG A 20 3.929 -19.421 9.114 1.00 13.11 H new ATOM 0 HH21 ARG A 20 2.043 -19.739 6.151 1.00 12.15 H new ATOM 0 HH22 ARG A 20 2.610 -20.548 7.616 1.00 12.15 H new ATOM 332 N MET A 21 2.557 -11.349 4.430 1.00 72.15 N ATOM 333 CA MET A 21 2.319 -10.977 3.040 1.00 45.33 C ATOM 334 C MET A 21 3.624 -10.589 2.350 1.00 11.04 C ATOM 335 O MET A 21 4.482 -11.436 2.102 1.00 64.32 O ATOM 336 CB MET A 21 1.324 -9.817 2.963 1.00 62.32 C ATOM 337 CG MET A 21 1.597 -8.714 3.972 1.00 22.12 C ATOM 338 SD MET A 21 0.368 -7.396 3.910 1.00 23.21 S ATOM 339 CE MET A 21 1.026 -6.382 2.589 1.00 42.33 C ATOM 0 H MET A 21 2.897 -10.588 5.018 1.00 72.15 H new ATOM 0 HA MET A 21 1.899 -11.841 2.526 1.00 45.33 H new ATOM 0 HB2 MET A 21 1.349 -9.394 1.959 1.00 62.32 H new ATOM 0 HB3 MET A 21 0.317 -10.202 3.122 1.00 62.32 H new ATOM 0 HG2 MET A 21 1.616 -9.141 4.975 1.00 22.12 H new ATOM 0 HG3 MET A 21 2.585 -8.293 3.786 1.00 22.12 H new ATOM 0 HE1 MET A 21 0.374 -5.523 2.430 1.00 42.33 H new ATOM 0 HE2 MET A 21 2.024 -6.035 2.859 1.00 42.33 H new ATOM 0 HE3 MET A 21 1.082 -6.969 1.673 1.00 42.33 H new