USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 11 SER OG : rot 180:sc= 0.106 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= -0.0361 (180deg=-0.404) USER MOD Single : A 21 SER OG : rot 74:sc= 0.114 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.761 -0.627 -4.932 1.00 0.00 N ATOM 131 CA ILE A 10 -11.623 0.314 -5.179 1.00 0.00 C ATOM 132 C ILE A 10 -10.741 0.411 -3.920 1.00 0.00 C ATOM 133 O ILE A 10 -9.535 0.496 -4.032 1.00 0.00 O ATOM 134 CB ILE A 10 -12.268 1.652 -5.587 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.215 2.572 -6.225 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.978 2.354 -4.420 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.307 3.242 -5.186 1.00 0.00 C ATOM 0 HA ILE A 10 -10.954 -0.021 -5.971 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.041 1.427 -6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.603 1.992 -6.916 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.718 3.341 -6.812 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.412 3.291 -4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.768 1.709 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.258 2.561 -3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.583 3.880 -5.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.912 3.846 -4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.780 2.477 -4.616 1.00 0.00 H new ATOM 149 N SER A 11 -11.331 0.387 -2.744 1.00 0.00 N ATOM 150 CA SER A 11 -10.559 0.463 -1.460 1.00 0.00 C ATOM 151 C SER A 11 -9.626 -0.752 -1.348 1.00 0.00 C ATOM 152 O SER A 11 -8.470 -0.604 -0.992 1.00 0.00 O ATOM 153 CB SER A 11 -11.580 0.458 -0.311 1.00 0.00 C ATOM 154 OG SER A 11 -12.811 1.054 -0.716 1.00 0.00 O ATOM 0 H SER A 11 -12.341 0.316 -2.620 1.00 0.00 H new ATOM 0 HA SER A 11 -9.949 1.365 -1.422 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.759 -0.566 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.174 1.000 0.543 1.00 0.00 H new ATOM 0 HG SER A 11 -13.444 1.037 0.032 1.00 0.00 H new ATOM 160 N ARG A 12 -10.121 -1.934 -1.661 1.00 0.00 N ATOM 161 CA ARG A 12 -9.293 -3.186 -1.600 1.00 0.00 C ATOM 162 C ARG A 12 -8.065 -3.026 -2.515 1.00 0.00 C ATOM 163 O ARG A 12 -6.988 -3.494 -2.193 1.00 0.00 O ATOM 164 CB ARG A 12 -10.208 -4.318 -2.089 1.00 0.00 C ATOM 165 CG ARG A 12 -9.653 -5.676 -1.646 1.00 0.00 C ATOM 166 CD ARG A 12 -10.796 -6.677 -1.426 1.00 0.00 C ATOM 167 NE ARG A 12 -10.270 -7.991 -1.901 1.00 0.00 N ATOM 168 CZ ARG A 12 -9.673 -8.806 -1.069 1.00 0.00 C ATOM 169 NH1 ARG A 12 -8.450 -8.548 -0.681 1.00 0.00 N ATOM 170 NH2 ARG A 12 -10.302 -9.869 -0.635 1.00 0.00 N ATOM 0 H ARG A 12 -11.084 -2.083 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.925 -3.397 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.213 -4.180 -1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.288 -4.287 -3.176 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.966 -6.059 -2.401 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.081 -5.559 -0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.080 -6.724 -0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.686 -6.386 -1.983 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.377 -8.255 -2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.970 -7.717 -1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.977 -9.178 -0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.255 -10.060 -0.945 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.839 -10.506 0.013 1.00 0.00 H new ATOM 184 N PHE A 13 -8.240 -2.361 -3.637 1.00 0.00 N ATOM 185 CA PHE A 13 -7.129 -2.120 -4.611 1.00 0.00 C ATOM 186 C PHE A 13 -6.316 -0.894 -4.147 1.00 0.00 C ATOM 187 O PHE A 13 -5.119 -0.852 -4.359 1.00 0.00 O ATOM 188 CB PHE A 13 -7.843 -1.948 -5.967 1.00 0.00 C ATOM 189 CG PHE A 13 -7.229 -0.880 -6.848 1.00 0.00 C ATOM 190 CD1 PHE A 13 -5.980 -1.083 -7.450 1.00 0.00 C ATOM 191 CD2 PHE A 13 -7.923 0.317 -7.062 1.00 0.00 C ATOM 192 CE1 PHE A 13 -5.428 -0.087 -8.265 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.372 1.312 -7.876 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.124 1.110 -8.479 1.00 0.00 C ATOM 0 H PHE A 13 -9.135 -1.965 -3.923 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.397 -2.924 -4.689 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.827 -2.899 -6.499 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.889 -1.701 -5.788 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.444 -2.006 -7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.886 0.472 -6.598 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.465 -0.242 -8.729 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.908 2.235 -8.039 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.698 1.877 -9.109 1.00 0.00 H new ATOM 204 N ARG A 14 -6.945 0.082 -3.521 1.00 0.00 N ATOM 205 CA ARG A 14 -6.233 1.308 -3.028 1.00 0.00 C ATOM 206 C ARG A 14 -5.094 0.906 -2.084 1.00 0.00 C ATOM 207 O ARG A 14 -3.989 1.397 -2.232 1.00 0.00 O ATOM 208 CB ARG A 14 -7.267 2.165 -2.285 1.00 0.00 C ATOM 209 CG ARG A 14 -7.462 3.499 -3.012 1.00 0.00 C ATOM 210 CD ARG A 14 -8.648 4.249 -2.393 1.00 0.00 C ATOM 211 NE ARG A 14 -8.849 5.471 -3.229 1.00 0.00 N ATOM 212 CZ ARG A 14 -9.540 6.480 -2.767 1.00 0.00 C ATOM 213 NH1 ARG A 14 -8.991 7.311 -1.917 1.00 0.00 N ATOM 214 NH2 ARG A 14 -10.777 6.650 -3.159 1.00 0.00 N ATOM 0 H ARG A 14 -7.947 0.076 -3.328 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.798 1.867 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.216 1.633 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.936 2.344 -1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.557 4.102 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.642 3.325 -4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.543 3.627 -2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.442 4.516 -1.356 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.445 5.518 -4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.026 7.170 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.528 8.099 -1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.196 5.997 -3.821 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.322 7.435 -2.802 1.00 0.00 H new ATOM 228 N ARG A 15 -5.345 0.025 -1.138 1.00 0.00 N ATOM 229 CA ARG A 15 -4.256 -0.407 -0.202 1.00 0.00 C ATOM 230 C ARG A 15 -3.126 -1.076 -1.005 1.00 0.00 C ATOM 231 O ARG A 15 -1.974 -1.001 -0.613 1.00 0.00 O ATOM 232 CB ARG A 15 -4.890 -1.336 0.848 1.00 0.00 C ATOM 233 CG ARG A 15 -5.262 -2.710 0.273 1.00 0.00 C ATOM 234 CD ARG A 15 -4.234 -3.759 0.718 1.00 0.00 C ATOM 235 NE ARG A 15 -4.643 -4.200 2.087 1.00 0.00 N ATOM 236 CZ ARG A 15 -3.782 -4.792 2.872 1.00 0.00 C ATOM 237 NH1 ARG A 15 -3.630 -6.091 2.802 1.00 0.00 N ATOM 238 NH2 ARG A 15 -3.081 -4.084 3.722 1.00 0.00 N ATOM 0 H ARG A 15 -6.253 -0.410 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.802 0.436 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.195 -1.469 1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.784 -0.862 1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.258 -2.998 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.297 -2.661 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.217 -4.602 0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.229 -3.337 0.730 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.597 -4.038 2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.182 -6.634 2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.960 -6.560 3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.208 -3.073 3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.408 -4.544 4.336 1.00 0.00 H new ATOM 252 N LYS A 16 -3.441 -1.705 -2.121 1.00 0.00 N ATOM 253 CA LYS A 16 -2.392 -2.361 -2.962 1.00 0.00 C ATOM 254 C LYS A 16 -1.555 -1.265 -3.639 1.00 0.00 C ATOM 255 O LYS A 16 -0.366 -1.437 -3.818 1.00 0.00 O ATOM 256 CB LYS A 16 -3.127 -3.225 -3.993 1.00 0.00 C ATOM 257 CG LYS A 16 -2.204 -4.340 -4.496 1.00 0.00 C ATOM 258 CD LYS A 16 -2.623 -4.778 -5.903 1.00 0.00 C ATOM 259 CE LYS A 16 -3.134 -6.226 -5.884 1.00 0.00 C ATOM 260 NZ LYS A 16 -2.124 -7.039 -6.626 1.00 0.00 N ATOM 0 H LYS A 16 -4.391 -1.789 -2.483 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.717 -2.986 -2.377 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.022 -3.657 -3.546 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.455 -2.608 -4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.172 -3.990 -4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.244 -5.190 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.402 -4.116 -6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.776 -4.694 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.246 -6.585 -4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.114 -6.298 -6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.424 -8.035 -6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.042 -6.686 -7.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.201 -6.963 -6.152 1.00 0.00 H new ATOM 274 N ILE A 17 -2.156 -0.150 -3.999 1.00 0.00 N ATOM 275 CA ILE A 17 -1.395 0.966 -4.649 1.00 0.00 C ATOM 276 C ILE A 17 -0.378 1.467 -3.611 1.00 0.00 C ATOM 277 O ILE A 17 0.781 1.665 -3.923 1.00 0.00 O ATOM 278 CB ILE A 17 -2.404 2.077 -4.995 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.468 1.572 -5.979 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.682 3.266 -5.640 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.686 2.501 -5.944 1.00 0.00 C ATOM 0 H ILE A 17 -3.151 0.033 -3.868 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.880 0.655 -5.558 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.884 2.382 -4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.056 1.534 -6.987 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.766 0.556 -5.718 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.406 4.045 -5.880 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.940 3.661 -4.946 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.186 2.938 -6.553 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.439 2.140 -6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.103 2.516 -4.937 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.383 3.509 -6.226 1.00 0.00 H new ATOM 293 N ALA A 18 -0.820 1.658 -2.385 1.00 0.00 N ATOM 294 CA ALA A 18 0.085 2.134 -1.290 1.00 0.00 C ATOM 295 C ALA A 18 1.204 1.118 -1.024 1.00 0.00 C ATOM 296 O ALA A 18 2.333 1.524 -0.814 1.00 0.00 O ATOM 297 CB ALA A 18 -0.798 2.319 -0.052 1.00 0.00 C ATOM 0 H ALA A 18 -1.785 1.501 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 18 0.576 3.068 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.188 2.667 0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.574 3.054 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.261 1.368 0.210 1.00 0.00 H new ATOM 303 N LYS A 19 0.920 -0.170 -1.037 1.00 0.00 N ATOM 304 CA LYS A 19 1.998 -1.185 -0.790 1.00 0.00 C ATOM 305 C LYS A 19 3.058 -1.133 -1.909 1.00 0.00 C ATOM 306 O LYS A 19 4.204 -1.484 -1.685 1.00 0.00 O ATOM 307 CB LYS A 19 1.307 -2.553 -0.650 1.00 0.00 C ATOM 308 CG LYS A 19 0.998 -3.210 -2.003 1.00 0.00 C ATOM 309 CD LYS A 19 1.775 -4.521 -2.142 1.00 0.00 C ATOM 310 CE LYS A 19 1.322 -5.250 -3.414 1.00 0.00 C ATOM 311 NZ LYS A 19 2.393 -5.032 -4.429 1.00 0.00 N ATOM 0 H LYS A 19 -0.008 -0.558 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 19 2.549 -0.979 0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.944 -3.218 -0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.379 -2.430 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.072 -3.402 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.265 -2.533 -2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.845 -4.319 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.606 -5.151 -1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.180 -6.313 -3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.368 -4.859 -3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.970 -4.998 -5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.879 -4.133 -4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.078 -5.813 -4.384 1.00 0.00 H new ATOM 325 N ARG A 20 2.686 -0.686 -3.091 1.00 0.00 N ATOM 326 CA ARG A 20 3.648 -0.581 -4.230 1.00 0.00 C ATOM 327 C ARG A 20 4.463 0.707 -4.024 1.00 0.00 C ATOM 328 O ARG A 20 5.649 0.727 -4.296 1.00 0.00 O ATOM 329 CB ARG A 20 2.806 -0.517 -5.512 1.00 0.00 C ATOM 330 CG ARG A 20 3.621 -1.048 -6.698 1.00 0.00 C ATOM 331 CD ARG A 20 3.355 -2.546 -6.886 1.00 0.00 C ATOM 332 NE ARG A 20 4.284 -3.001 -7.963 1.00 0.00 N ATOM 333 CZ ARG A 20 3.851 -3.173 -9.187 1.00 0.00 C ATOM 334 NH1 ARG A 20 3.094 -4.201 -9.473 1.00 0.00 N ATOM 335 NH2 ARG A 20 4.177 -2.313 -10.119 1.00 0.00 N ATOM 0 H ARG A 20 1.737 -0.385 -3.313 1.00 0.00 H new ATOM 0 HA ARG A 20 4.337 -1.423 -4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.897 -1.107 -5.391 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.496 0.510 -5.703 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.354 -0.506 -7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.684 -0.877 -6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.535 -3.093 -5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.317 -2.725 -7.166 1.00 0.00 H new ATOM 0 HE ARG A 20 5.264 -3.179 -7.744 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.842 -4.867 -8.743 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.756 -4.336 -10.426 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.766 -1.512 -9.891 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.842 -2.444 -11.073 1.00 0.00 H new ATOM 349 N SER A 21 3.835 1.761 -3.536 1.00 0.00 N ATOM 350 CA SER A 21 4.556 3.051 -3.289 1.00 0.00 C ATOM 351 C SER A 21 5.633 2.798 -2.223 1.00 0.00 C ATOM 352 O SER A 21 6.750 3.261 -2.353 1.00 0.00 O ATOM 353 CB SER A 21 3.520 4.050 -2.762 1.00 0.00 C ATOM 354 OG SER A 21 2.553 4.322 -3.772 1.00 0.00 O ATOM 0 H SER A 21 2.843 1.777 -3.298 1.00 0.00 H new ATOM 0 HA SER A 21 5.028 3.438 -4.192 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.030 3.646 -1.876 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.013 4.974 -2.460 1.00 0.00 H new ATOM 0 HG SER A 21 1.956 3.551 -3.869 1.00 0.00 H new ATOM 360 N ILE A 22 5.289 2.056 -1.188 1.00 0.00 N ATOM 361 CA ILE A 22 6.256 1.730 -0.091 1.00 0.00 C ATOM 362 C ILE A 22 7.433 0.948 -0.686 1.00 0.00 C ATOM 363 O ILE A 22 8.551 1.179 -0.279 1.00 0.00 O ATOM 364 CB ILE A 22 5.496 0.890 0.953 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.463 1.764 1.676 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.469 0.318 1.994 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.411 0.880 2.353 1.00 0.00 C ATOM 0 H ILE A 22 4.359 1.657 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 22 6.654 2.627 0.383 1.00 0.00 H new ATOM 0 HB ILE A 22 4.996 0.072 0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.959 2.388 2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.982 2.436 0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.915 -0.273 2.724 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.203 -0.316 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.980 1.136 2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.682 1.509 2.864 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.905 0.275 1.600 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.897 0.226 3.077 1.00 0.00 H new ATOM 379 N LYS A 23 7.200 0.054 -1.627 1.00 0.00 N ATOM 380 CA LYS A 23 8.324 -0.728 -2.247 1.00 0.00 C ATOM 381 C LYS A 23 9.361 0.254 -2.813 1.00 0.00 C ATOM 382 O LYS A 23 10.543 0.100 -2.572 1.00 0.00 O ATOM 383 CB LYS A 23 7.730 -1.578 -3.378 1.00 0.00 C ATOM 384 CG LYS A 23 6.734 -2.603 -2.826 1.00 0.00 C ATOM 385 CD LYS A 23 6.998 -3.982 -3.435 1.00 0.00 C ATOM 386 CE LYS A 23 6.233 -5.048 -2.642 1.00 0.00 C ATOM 387 NZ LYS A 23 6.937 -6.334 -2.905 1.00 0.00 N ATOM 0 H LYS A 23 6.274 -0.167 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 23 8.811 -1.370 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.231 -0.932 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.530 -2.092 -3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.819 -2.655 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.715 -2.288 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.685 -3.996 -4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.066 -4.199 -3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.229 -4.815 -1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.192 -5.100 -2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.461 -7.102 -2.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.919 -6.538 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.924 -6.262 -2.584 1.00 0.00 H new ATOM 401 N THR A 24 8.920 1.257 -3.542 1.00 0.00 N ATOM 402 CA THR A 24 9.864 2.269 -4.120 1.00 0.00 C ATOM 403 C THR A 24 10.511 3.037 -2.957 1.00 0.00 C ATOM 404 O THR A 24 11.697 3.302 -2.975 1.00 0.00 O ATOM 405 CB THR A 24 9.024 3.206 -5.000 1.00 0.00 C ATOM 406 OG1 THR A 24 8.242 2.437 -5.904 1.00 0.00 O ATOM 407 CG2 THR A 24 9.932 4.143 -5.800 1.00 0.00 C ATOM 0 H THR A 24 7.937 1.417 -3.762 1.00 0.00 H new ATOM 0 HA THR A 24 10.655 1.813 -4.716 1.00 0.00 H new ATOM 0 HB THR A 24 8.375 3.799 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.705 3.036 -6.464 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.321 4.801 -6.419 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.531 4.742 -5.114 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.591 3.554 -6.438 1.00 0.00 H new ATOM 415 N LEU A 25 9.731 3.377 -1.952 1.00 0.00 N ATOM 416 CA LEU A 25 10.250 4.117 -0.757 1.00 0.00 C ATOM 417 C LEU A 25 11.297 3.254 -0.036 1.00 0.00 C ATOM 418 O LEU A 25 12.324 3.758 0.379 1.00 0.00 O ATOM 419 CB LEU A 25 9.033 4.368 0.149 1.00 0.00 C ATOM 420 CG LEU A 25 8.542 5.820 0.063 1.00 0.00 C ATOM 421 CD1 LEU A 25 9.589 6.776 0.639 1.00 0.00 C ATOM 422 CD2 LEU A 25 8.246 6.203 -1.391 1.00 0.00 C ATOM 0 H LEU A 25 8.734 3.166 -1.913 1.00 0.00 H new ATOM 0 HA LEU A 25 10.730 5.056 -1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.224 3.694 -0.135 1.00 0.00 H new ATOM 0 HB3 LEU A 25 9.295 4.134 1.181 1.00 0.00 H new ATOM 0 HG LEU A 25 7.625 5.900 0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.224 7.801 0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.774 6.527 1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.517 6.683 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.899 7.236 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.154 6.101 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.474 5.545 -1.791 1.00 0.00 H new ATOM 434 N GLU A 26 11.036 1.972 0.102 1.00 0.00 N ATOM 435 CA GLU A 26 11.990 1.041 0.786 1.00 0.00 C ATOM 436 C GLU A 26 13.302 0.951 0.001 1.00 0.00 C ATOM 437 O GLU A 26 14.362 0.960 0.595 1.00 0.00 O ATOM 438 CB GLU A 26 11.314 -0.337 0.854 1.00 0.00 C ATOM 439 CG GLU A 26 11.016 -0.698 2.312 1.00 0.00 C ATOM 440 CD GLU A 26 12.311 -1.091 3.035 1.00 0.00 C ATOM 441 OE1 GLU A 26 13.083 -0.203 3.361 1.00 0.00 O ATOM 442 OE2 GLU A 26 12.513 -2.275 3.255 1.00 0.00 O ATOM 0 H GLU A 26 10.184 1.526 -0.238 1.00 0.00 H new ATOM 0 HA GLU A 26 12.228 1.403 1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.390 -0.328 0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.961 -1.092 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.552 0.149 2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.304 -1.522 2.352 1.00 0.00 H new