USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 150 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 11.068 -3.587 -4.631 1.00 0.00 N ATOM 81 CA ARG A 6 9.635 -3.365 -4.542 1.00 0.00 C ATOM 82 C ARG A 6 9.249 -2.948 -3.121 1.00 0.00 C ATOM 83 O ARG A 6 8.389 -3.570 -2.500 1.00 0.00 O ATOM 84 CB ARG A 6 8.857 -4.625 -4.925 1.00 0.00 C ATOM 85 CG ARG A 6 9.125 -5.758 -3.932 1.00 0.00 C ATOM 86 CD ARG A 6 9.321 -7.090 -4.659 1.00 0.00 C ATOM 87 NE ARG A 6 8.792 -8.200 -3.834 1.00 0.00 N ATOM 88 CZ ARG A 6 8.627 -9.463 -4.280 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.948 -9.788 -5.550 1.00 0.00 N ATOM 90 NH2 ARG A 6 8.146 -10.375 -3.456 1.00 0.00 N ATOM 0 HA ARG A 6 9.380 -2.568 -5.240 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.790 -4.404 -4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.141 -4.941 -5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.012 -5.527 -3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.291 -5.840 -3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.811 -7.067 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.380 -7.250 -4.863 1.00 0.00 H new ATOM 0 HE ARG A 6 8.536 -7.997 -2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.318 -9.077 -6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.820 -10.745 -5.879 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.905 -10.121 -2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.015 -11.334 -3.777 1.00 0.00 H new ATOM 103 N LEU A 7 9.905 -1.899 -2.648 1.00 0.00 N ATOM 104 CA LEU A 7 9.642 -1.392 -1.311 1.00 0.00 C ATOM 105 C LEU A 7 8.825 -0.103 -1.412 1.00 0.00 C ATOM 106 O LEU A 7 7.772 0.020 -0.788 1.00 0.00 O ATOM 107 CB LEU A 7 10.949 -1.234 -0.532 1.00 0.00 C ATOM 108 CG LEU A 7 10.991 -1.895 0.847 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.234 -3.401 0.726 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.026 -1.218 1.749 1.00 0.00 C ATOM 0 H LEU A 7 10.618 -1.386 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 7 9.044 -2.105 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.760 -1.644 -1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.149 -0.170 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 7 10.017 -1.763 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.259 -3.847 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.430 -3.854 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.186 -3.577 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.035 -1.707 2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.013 -1.298 1.294 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.768 -0.166 1.874 1.00 0.00 H new ATOM 122 N VAL A 8 9.342 0.828 -2.201 1.00 0.00 N ATOM 123 CA VAL A 8 8.674 2.104 -2.391 1.00 0.00 C ATOM 124 C VAL A 8 7.301 1.867 -3.024 1.00 0.00 C ATOM 125 O VAL A 8 6.359 2.616 -2.770 1.00 0.00 O ATOM 126 CB VAL A 8 9.559 3.040 -3.216 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.791 4.297 -3.629 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.835 3.403 -2.454 1.00 0.00 C ATOM 0 H VAL A 8 10.216 0.724 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 8 8.509 2.595 -1.432 1.00 0.00 H new ATOM 0 HB VAL A 8 9.851 2.511 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.443 4.946 -4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.926 4.014 -4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.456 4.828 -2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.446 4.069 -3.063 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.572 3.903 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.397 2.496 -2.233 1.00 0.00 H new ATOM 138 N LEU A 9 7.231 0.821 -3.835 1.00 0.00 N ATOM 139 CA LEU A 9 5.989 0.476 -4.506 1.00 0.00 C ATOM 140 C LEU A 9 5.056 -0.220 -3.514 1.00 0.00 C ATOM 141 O LEU A 9 3.839 -0.226 -3.701 1.00 0.00 O ATOM 142 CB LEU A 9 6.271 -0.345 -5.766 1.00 0.00 C ATOM 143 CG LEU A 9 6.300 0.434 -7.082 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.168 -0.277 -8.122 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.882 0.692 -7.597 1.00 0.00 C ATOM 0 H LEU A 9 8.014 0.201 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 9 5.477 1.376 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.231 -0.846 -5.642 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.513 -1.124 -5.845 1.00 0.00 H new ATOM 0 HG LEU A 9 6.756 1.406 -6.894 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.171 0.298 -9.048 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.187 -0.365 -7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.765 -1.271 -8.314 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.931 1.247 -8.534 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.377 -0.259 -7.765 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.327 1.272 -6.860 1.00 0.00 H new ATOM 157 N PHE A 10 5.660 -0.790 -2.482 1.00 0.00 N ATOM 158 CA PHE A 10 4.897 -1.488 -1.461 1.00 0.00 C ATOM 159 C PHE A 10 4.377 -0.513 -0.403 1.00 0.00 C ATOM 160 O PHE A 10 3.421 -0.816 0.310 1.00 0.00 O ATOM 161 CB PHE A 10 5.848 -2.483 -0.794 1.00 0.00 C ATOM 162 CG PHE A 10 5.167 -3.426 0.200 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.864 -2.991 1.452 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.864 -4.699 -0.169 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.231 -3.866 2.375 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.231 -5.575 0.752 1.00 0.00 C ATOM 167 CZ PHE A 10 3.929 -5.139 2.006 1.00 0.00 C ATOM 0 H PHE A 10 6.669 -0.783 -2.331 1.00 0.00 H new ATOM 0 HA PHE A 10 4.039 -1.985 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.336 -3.077 -1.567 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.631 -1.930 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.105 -1.980 1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.105 -5.044 -1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.990 -3.520 3.369 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.989 -6.586 0.458 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.449 -5.805 2.708 1.00 0.00 H new ATOM 177 N VAL A 11 5.027 0.640 -0.336 1.00 0.00 N ATOM 178 CA VAL A 11 4.641 1.662 0.623 1.00 0.00 C ATOM 179 C VAL A 11 3.398 2.393 0.110 1.00 0.00 C ATOM 180 O VAL A 11 2.529 2.771 0.894 1.00 0.00 O ATOM 181 CB VAL A 11 5.820 2.600 0.890 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.334 3.956 1.408 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.816 1.966 1.862 1.00 0.00 C ATOM 0 H VAL A 11 5.818 0.889 -0.930 1.00 0.00 H new ATOM 0 HA VAL A 11 4.380 1.210 1.580 1.00 0.00 H new ATOM 0 HB VAL A 11 6.336 2.768 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.191 4.604 1.590 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.682 4.416 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.783 3.814 2.337 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.644 2.654 2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.317 1.754 2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.198 1.037 1.438 1.00 0.00 H new ATOM 193 N LYS A 12 3.354 2.569 -1.203 1.00 0.00 N ATOM 194 CA LYS A 12 2.232 3.247 -1.828 1.00 0.00 C ATOM 195 C LYS A 12 1.051 2.281 -1.933 1.00 0.00 C ATOM 196 O LYS A 12 -0.021 2.655 -2.407 1.00 0.00 O ATOM 197 CB LYS A 12 2.653 3.851 -3.171 1.00 0.00 C ATOM 198 CG LYS A 12 1.843 5.111 -3.483 1.00 0.00 C ATOM 199 CD LYS A 12 2.677 6.372 -3.251 1.00 0.00 C ATOM 200 CE LYS A 12 2.032 7.587 -3.919 1.00 0.00 C ATOM 201 NZ LYS A 12 0.823 8.007 -3.176 1.00 0.00 N ATOM 0 H LYS A 12 4.077 2.254 -1.850 1.00 0.00 H new ATOM 0 HA LYS A 12 1.904 4.086 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.715 4.094 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.511 3.117 -3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.503 5.081 -4.518 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.952 5.139 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.779 6.553 -2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.682 6.226 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.746 8.410 -3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.768 7.346 -4.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.398 8.833 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.136 7.226 -3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.084 8.257 -2.201 1.00 0.00 H new ATOM 215 N ARG A 13 1.286 1.057 -1.482 1.00 0.00 N ATOM 216 CA ARG A 13 0.256 0.035 -1.518 1.00 0.00 C ATOM 217 C ARG A 13 -0.529 0.024 -0.205 1.00 0.00 C ATOM 218 O ARG A 13 -1.759 -0.001 -0.212 1.00 0.00 O ATOM 219 CB ARG A 13 0.861 -1.351 -1.754 1.00 0.00 C ATOM 220 CG ARG A 13 0.443 -1.908 -3.115 1.00 0.00 C ATOM 221 CD ARG A 13 0.734 -0.904 -4.232 1.00 0.00 C ATOM 222 NE ARG A 13 0.838 -1.607 -5.531 1.00 0.00 N ATOM 223 CZ ARG A 13 -0.219 -1.907 -6.316 1.00 0.00 C ATOM 224 NH1 ARG A 13 -1.470 -1.566 -5.940 1.00 0.00 N ATOM 225 NH2 ARG A 13 -0.009 -2.537 -7.456 1.00 0.00 N ATOM 0 H ARG A 13 2.176 0.751 -1.089 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.415 0.271 -2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.948 -1.291 -1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.540 -2.031 -0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.976 -2.839 -3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.621 -2.146 -3.103 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.058 -0.157 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.662 -0.372 -4.022 1.00 0.00 H new ATOM 0 HE ARG A 13 1.766 -1.882 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.622 -1.078 -5.057 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.263 -1.796 -6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.940 -2.789 -7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.796 -2.772 -8.061 1.00 0.00 H new ATOM 238 N TYR A 14 0.214 0.045 0.891 1.00 0.00 N ATOM 239 CA TYR A 14 -0.396 0.038 2.210 1.00 0.00 C ATOM 240 C TYR A 14 -1.244 1.293 2.427 1.00 0.00 C ATOM 241 O TYR A 14 -2.264 1.246 3.114 1.00 0.00 O ATOM 242 CB TYR A 14 0.761 0.040 3.210 1.00 0.00 C ATOM 243 CG TYR A 14 1.051 1.410 3.825 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.144 1.983 4.694 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.220 2.074 3.511 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.417 3.273 5.272 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.493 3.364 4.089 1.00 0.00 C ATOM 248 CZ TYR A 14 1.577 3.900 4.942 1.00 0.00 C ATOM 249 OH TYR A 14 1.835 5.118 5.488 1.00 0.00 O ATOM 0 H TYR A 14 1.234 0.067 0.893 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.048 -0.828 2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.537 -0.666 4.010 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.660 -0.320 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.770 1.464 4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.930 1.626 2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.284 3.732 5.953 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.403 3.894 3.851 1.00 0.00 H new ATOM 0 HH TYR A 14 2.700 5.446 5.163 1.00 0.00 H new ATOM 259 N VAL A 15 -0.791 2.385 1.831 1.00 0.00 N ATOM 260 CA VAL A 15 -1.495 3.651 1.951 1.00 0.00 C ATOM 261 C VAL A 15 -2.842 3.550 1.232 1.00 0.00 C ATOM 262 O VAL A 15 -3.885 3.833 1.818 1.00 0.00 O ATOM 263 CB VAL A 15 -0.619 4.790 1.424 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.680 4.896 2.224 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.331 4.614 -0.068 1.00 0.00 C ATOM 0 H VAL A 15 0.055 2.420 1.263 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.701 3.876 2.997 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.168 5.723 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.285 5.713 1.830 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.448 5.089 3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.235 3.961 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.293 5.436 -0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.189 3.670 -0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.270 4.610 -0.622 1.00 0.00 H new ATOM 275 N ARG A 16 -2.774 3.146 -0.028 1.00 0.00 N ATOM 276 CA ARG A 16 -3.975 3.005 -0.834 1.00 0.00 C ATOM 277 C ARG A 16 -4.865 1.895 -0.270 1.00 0.00 C ATOM 278 O ARG A 16 -6.067 1.866 -0.529 1.00 0.00 O ATOM 279 CB ARG A 16 -3.628 2.682 -2.288 1.00 0.00 C ATOM 280 CG ARG A 16 -4.090 3.801 -3.224 1.00 0.00 C ATOM 281 CD ARG A 16 -4.777 3.228 -4.465 1.00 0.00 C ATOM 282 NE ARG A 16 -4.052 3.650 -5.685 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.566 3.586 -6.932 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.815 3.118 -7.134 1.00 0.00 N ATOM 285 NH2 ARG A 16 -3.828 3.989 -7.950 1.00 0.00 N ATOM 0 H ARG A 16 -1.906 2.912 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.509 3.955 -0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.551 2.542 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.099 1.743 -2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.777 4.462 -2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.234 4.406 -3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.804 2.140 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.811 3.571 -4.509 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.105 4.012 -5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.378 2.809 -6.342 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.196 3.073 -8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.885 4.342 -7.788 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.201 3.947 -8.898 1.00 0.00 H new ATOM 298 N LYS A 17 -4.240 1.008 0.490 1.00 0.00 N ATOM 299 CA LYS A 17 -4.960 -0.101 1.092 1.00 0.00 C ATOM 300 C LYS A 17 -5.504 0.330 2.456 1.00 0.00 C ATOM 301 O LYS A 17 -6.421 -0.293 2.987 1.00 0.00 O ATOM 302 CB LYS A 17 -4.073 -1.347 1.150 1.00 0.00 C ATOM 303 CG LYS A 17 -4.717 -2.438 2.008 1.00 0.00 C ATOM 304 CD LYS A 17 -4.249 -2.339 3.462 1.00 0.00 C ATOM 305 CE LYS A 17 -4.524 -3.642 4.215 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.281 -4.431 4.359 1.00 0.00 N ATOM 0 H LYS A 17 -3.243 1.035 0.703 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.818 -0.376 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.904 -1.725 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.098 -1.085 1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.802 -2.347 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.463 -3.419 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.182 -2.116 3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.760 -1.513 3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.936 -3.420 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.273 -4.227 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.486 -5.312 4.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.904 -4.659 3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.578 -3.877 4.889 1.00 0.00 H new ATOM 320 N MET A 18 -4.915 1.394 2.983 1.00 0.00 N ATOM 321 CA MET A 18 -5.330 1.915 4.274 1.00 0.00 C ATOM 322 C MET A 18 -6.720 2.549 4.189 1.00 0.00 C ATOM 323 O MET A 18 -7.616 2.191 4.952 1.00 0.00 O ATOM 324 CB MET A 18 -4.320 2.962 4.749 1.00 0.00 C ATOM 325 CG MET A 18 -3.564 2.473 5.986 1.00 0.00 C ATOM 326 SD MET A 18 -4.240 3.229 7.454 1.00 0.00 S ATOM 327 CE MET A 18 -4.022 1.893 8.618 1.00 0.00 C ATOM 0 H MET A 18 -4.154 1.909 2.539 1.00 0.00 H new ATOM 0 HA MET A 18 -5.372 1.088 4.983 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.613 3.180 3.949 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.837 3.893 4.979 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.635 1.388 6.060 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.506 2.718 5.896 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.395 2.198 9.596 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.575 1.018 8.275 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.963 1.646 8.694 1.00 0.00 H new ATOM 337 N ARG A 19 -6.856 3.478 3.254 1.00 0.00 N ATOM 338 CA ARG A 19 -8.122 4.164 3.060 1.00 0.00 C ATOM 339 C ARG A 19 -9.190 3.180 2.576 1.00 0.00 C ATOM 340 O ARG A 19 -10.361 3.305 2.931 1.00 0.00 O ATOM 341 CB ARG A 19 -7.984 5.296 2.041 1.00 0.00 C ATOM 342 CG ARG A 19 -7.746 6.637 2.741 1.00 0.00 C ATOM 343 CD ARG A 19 -6.253 6.960 2.812 1.00 0.00 C ATOM 344 NE ARG A 19 -5.781 7.469 1.506 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.903 8.753 1.105 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.484 9.669 1.908 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.446 9.098 -0.084 1.00 0.00 N ATOM 0 H ARG A 19 -6.111 3.772 2.623 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.420 4.587 4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.156 5.083 1.365 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.886 5.354 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.268 7.429 2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.163 6.605 3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.070 7.703 3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.692 6.067 3.087 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.336 6.809 0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.835 9.394 2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.572 10.637 1.598 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.009 8.399 -0.685 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.530 10.063 -0.402 1.00 0.00 H new