USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 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 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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 -12.981 -0.129 -3.615 1.00 0.00 N ATOM 131 CA ILE A 10 -11.762 0.731 -3.807 1.00 0.00 C ATOM 132 C ILE A 10 -10.710 0.450 -2.729 1.00 0.00 C ATOM 133 O ILE A 10 -9.550 0.302 -3.049 1.00 0.00 O ATOM 134 CB ILE A 10 -12.159 2.218 -3.767 1.00 0.00 C ATOM 135 CG1 ILE A 10 -13.266 2.525 -4.779 1.00 0.00 C ATOM 136 CG2 ILE A 10 -10.954 3.106 -4.091 1.00 0.00 C ATOM 137 CD1 ILE A 10 -14.307 3.409 -4.091 1.00 0.00 C ATOM 0 HA ILE A 10 -11.329 0.492 -4.779 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.520 2.426 -2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.854 3.031 -5.652 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.725 1.602 -5.133 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.254 4.153 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.166 2.931 -3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.583 2.866 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.108 3.642 -4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -14.720 2.882 -3.231 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -13.836 4.334 -3.758 1.00 0.00 H new ATOM 149 N SER A 11 -11.092 0.386 -1.478 1.00 0.00 N ATOM 150 CA SER A 11 -10.114 0.124 -0.373 1.00 0.00 C ATOM 151 C SER A 11 -9.262 -1.133 -0.621 1.00 0.00 C ATOM 152 O SER A 11 -8.083 -1.134 -0.314 1.00 0.00 O ATOM 153 CB SER A 11 -10.917 -0.001 0.927 1.00 0.00 C ATOM 154 OG SER A 11 -10.137 0.485 2.014 1.00 0.00 O ATOM 0 H SER A 11 -12.057 0.506 -1.169 1.00 0.00 H new ATOM 0 HA SER A 11 -9.404 0.949 -0.315 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.845 0.565 0.850 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.192 -1.042 1.099 1.00 0.00 H new ATOM 0 HG SER A 11 -10.650 0.407 2.845 1.00 0.00 H new ATOM 160 N ARG A 12 -9.825 -2.184 -1.169 1.00 0.00 N ATOM 161 CA ARG A 12 -9.024 -3.424 -1.435 1.00 0.00 C ATOM 162 C ARG A 12 -8.007 -3.179 -2.567 1.00 0.00 C ATOM 163 O ARG A 12 -6.995 -3.854 -2.621 1.00 0.00 O ATOM 164 CB ARG A 12 -10.027 -4.519 -1.821 1.00 0.00 C ATOM 165 CG ARG A 12 -9.452 -5.906 -1.500 1.00 0.00 C ATOM 166 CD ARG A 12 -9.304 -6.737 -2.782 1.00 0.00 C ATOM 167 NE ARG A 12 -10.359 -7.790 -2.706 1.00 0.00 N ATOM 168 CZ ARG A 12 -10.032 -9.056 -2.650 1.00 0.00 C ATOM 169 NH1 ARG A 12 -9.712 -9.591 -1.499 1.00 0.00 N ATOM 170 NH2 ARG A 12 -10.028 -9.774 -3.745 1.00 0.00 N ATOM 0 H ARG A 12 -10.806 -2.238 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.450 -3.719 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.962 -4.372 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.259 -4.451 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.482 -5.800 -1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.106 -6.423 -0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.434 -6.116 -3.668 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.311 -7.182 -2.848 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.343 -7.521 -2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.718 -9.022 -0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.456 -10.577 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.279 -9.346 -4.636 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.774 -10.761 -3.707 1.00 0.00 H new ATOM 184 N PHE A 13 -8.263 -2.238 -3.451 1.00 0.00 N ATOM 185 CA PHE A 13 -7.328 -1.935 -4.580 1.00 0.00 C ATOM 186 C PHE A 13 -6.461 -0.700 -4.259 1.00 0.00 C ATOM 187 O PHE A 13 -5.340 -0.626 -4.729 1.00 0.00 O ATOM 188 CB PHE A 13 -8.244 -1.803 -5.816 1.00 0.00 C ATOM 189 CG PHE A 13 -8.140 -0.476 -6.543 1.00 0.00 C ATOM 190 CD1 PHE A 13 -8.866 0.630 -6.086 1.00 0.00 C ATOM 191 CD2 PHE A 13 -7.326 -0.352 -7.676 1.00 0.00 C ATOM 192 CE1 PHE A 13 -8.779 1.855 -6.754 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.240 0.874 -8.347 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.968 1.977 -7.884 1.00 0.00 C ATOM 0 H PHE A 13 -9.101 -1.656 -3.433 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.584 -2.710 -4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.006 -2.605 -6.515 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.278 -1.950 -5.503 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.496 0.537 -5.214 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.764 -1.203 -8.032 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.339 2.706 -6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.613 0.969 -9.221 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.902 2.923 -8.401 1.00 0.00 H new ATOM 204 N ARG A 14 -6.948 0.249 -3.478 1.00 0.00 N ATOM 205 CA ARG A 14 -6.134 1.462 -3.137 1.00 0.00 C ATOM 206 C ARG A 14 -4.858 1.046 -2.388 1.00 0.00 C ATOM 207 O ARG A 14 -3.803 1.607 -2.615 1.00 0.00 O ATOM 208 CB ARG A 14 -7.019 2.401 -2.291 1.00 0.00 C ATOM 209 CG ARG A 14 -7.122 1.942 -0.829 1.00 0.00 C ATOM 210 CD ARG A 14 -7.785 3.014 0.045 1.00 0.00 C ATOM 211 NE ARG A 14 -6.965 3.067 1.295 1.00 0.00 N ATOM 212 CZ ARG A 14 -6.104 4.037 1.491 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.535 5.255 1.712 1.00 0.00 N ATOM 214 NH2 ARG A 14 -4.820 3.776 1.466 1.00 0.00 N ATOM 0 H ARG A 14 -7.880 0.230 -3.063 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.815 1.987 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.610 3.411 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.017 2.447 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.698 1.018 -0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.127 1.720 -0.444 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.797 3.980 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.821 2.757 0.265 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.077 2.341 2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.537 5.446 1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.869 6.012 1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.496 2.824 1.295 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.144 4.525 1.618 1.00 0.00 H new ATOM 228 N ARG A 15 -4.958 0.068 -1.511 1.00 0.00 N ATOM 229 CA ARG A 15 -3.772 -0.412 -0.736 1.00 0.00 C ATOM 230 C ARG A 15 -2.775 -1.082 -1.685 1.00 0.00 C ATOM 231 O ARG A 15 -1.583 -0.956 -1.486 1.00 0.00 O ATOM 232 CB ARG A 15 -4.300 -1.401 0.309 1.00 0.00 C ATOM 233 CG ARG A 15 -4.822 -0.627 1.523 1.00 0.00 C ATOM 234 CD ARG A 15 -5.245 -1.609 2.618 1.00 0.00 C ATOM 235 NE ARG A 15 -5.322 -0.815 3.882 1.00 0.00 N ATOM 236 CZ ARG A 15 -6.049 -1.249 4.876 1.00 0.00 C ATOM 237 NH1 ARG A 15 -5.519 -2.059 5.759 1.00 0.00 N ATOM 238 NH2 ARG A 15 -7.297 -0.866 4.969 1.00 0.00 N ATOM 0 H ARG A 15 -5.827 -0.422 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.249 0.408 -0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.097 -2.009 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.507 -2.084 0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.048 0.042 1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.668 -0.004 1.233 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.208 -2.062 2.384 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.525 -2.422 2.712 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.809 0.062 3.968 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.545 -2.346 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.081 -2.402 6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.691 -0.236 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.876 -1.198 5.740 1.00 0.00 H new ATOM 252 N LYS A 16 -3.242 -1.773 -2.703 1.00 0.00 N ATOM 253 CA LYS A 16 -2.309 -2.437 -3.669 1.00 0.00 C ATOM 254 C LYS A 16 -1.507 -1.353 -4.403 1.00 0.00 C ATOM 255 O LYS A 16 -0.339 -1.550 -4.679 1.00 0.00 O ATOM 256 CB LYS A 16 -3.170 -3.256 -4.642 1.00 0.00 C ATOM 257 CG LYS A 16 -2.553 -4.643 -4.866 1.00 0.00 C ATOM 258 CD LYS A 16 -1.556 -4.614 -6.031 1.00 0.00 C ATOM 259 CE LYS A 16 -2.276 -4.938 -7.347 1.00 0.00 C ATOM 260 NZ LYS A 16 -1.233 -5.460 -8.280 1.00 0.00 N ATOM 0 H LYS A 16 -4.233 -1.905 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.601 -3.097 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.180 -3.360 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.254 -2.731 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.048 -4.972 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.341 -5.367 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.088 -3.632 -6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.759 -5.336 -5.856 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.061 -5.678 -7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.754 -4.049 -7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.671 -5.696 -9.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.502 -4.735 -8.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.799 -6.313 -7.873 1.00 0.00 H new ATOM 274 N ILE A 17 -2.116 -0.223 -4.700 1.00 0.00 N ATOM 275 CA ILE A 17 -1.397 0.890 -5.400 1.00 0.00 C ATOM 276 C ILE A 17 -0.332 1.409 -4.419 1.00 0.00 C ATOM 277 O ILE A 17 0.810 1.613 -4.786 1.00 0.00 O ATOM 278 CB ILE A 17 -2.443 1.979 -5.701 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.570 1.436 -6.590 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.795 3.164 -6.424 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.822 2.299 -6.411 1.00 0.00 C ATOM 0 H ILE A 17 -3.093 -0.026 -4.483 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.920 0.581 -6.330 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.854 2.301 -4.744 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.258 1.441 -7.634 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.788 0.401 -6.327 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.550 3.923 -6.628 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.013 3.590 -5.796 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.360 2.823 -7.364 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.623 1.914 -7.042 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.137 2.271 -5.368 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.599 3.327 -6.695 1.00 0.00 H new ATOM 293 N ALA A 18 -0.719 1.608 -3.176 1.00 0.00 N ATOM 294 CA ALA A 18 0.224 2.102 -2.123 1.00 0.00 C ATOM 295 C ALA A 18 1.309 1.051 -1.855 1.00 0.00 C ATOM 296 O ALA A 18 2.461 1.412 -1.708 1.00 0.00 O ATOM 297 CB ALA A 18 -0.630 2.358 -0.876 1.00 0.00 C ATOM 0 H ALA A 18 -1.670 1.444 -2.844 1.00 0.00 H new ATOM 0 HA ALA A 18 0.739 3.013 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.005 2.722 -0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.391 3.104 -1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.112 1.430 -0.568 1.00 0.00 H new ATOM 303 N LYS A 19 0.965 -0.221 -1.804 1.00 0.00 N ATOM 304 CA LYS A 19 1.986 -1.291 -1.559 1.00 0.00 C ATOM 305 C LYS A 19 3.046 -1.280 -2.674 1.00 0.00 C ATOM 306 O LYS A 19 4.163 -1.705 -2.453 1.00 0.00 O ATOM 307 CB LYS A 19 1.230 -2.626 -1.537 1.00 0.00 C ATOM 308 CG LYS A 19 0.720 -2.896 -0.118 1.00 0.00 C ATOM 309 CD LYS A 19 0.096 -4.292 -0.034 1.00 0.00 C ATOM 310 CE LYS A 19 -0.203 -4.635 1.433 1.00 0.00 C ATOM 311 NZ LYS A 19 -1.526 -5.325 1.442 1.00 0.00 N ATOM 0 H LYS A 19 0.011 -0.562 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 19 2.509 -1.130 -0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.394 -2.595 -2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.886 -3.434 -1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.542 -2.814 0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.018 -2.143 0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.822 -4.327 -0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.775 -5.031 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.573 -5.278 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.231 -3.733 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.778 -5.581 2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.252 -4.690 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.472 -6.186 0.862 1.00 0.00 H new ATOM 325 N ARG A 20 2.711 -0.796 -3.850 1.00 0.00 N ATOM 326 CA ARG A 20 3.686 -0.740 -4.981 1.00 0.00 C ATOM 327 C ARG A 20 4.587 0.498 -4.825 1.00 0.00 C ATOM 328 O ARG A 20 5.772 0.419 -5.086 1.00 0.00 O ATOM 329 CB ARG A 20 2.825 -0.650 -6.248 1.00 0.00 C ATOM 330 CG ARG A 20 3.708 -0.725 -7.497 1.00 0.00 C ATOM 331 CD ARG A 20 2.875 -0.402 -8.744 1.00 0.00 C ATOM 332 NE ARG A 20 3.403 0.886 -9.290 1.00 0.00 N ATOM 333 CZ ARG A 20 2.689 1.576 -10.140 1.00 0.00 C ATOM 334 NH1 ARG A 20 1.731 2.355 -9.704 1.00 0.00 N ATOM 335 NH2 ARG A 20 2.940 1.481 -11.421 1.00 0.00 N ATOM 0 H ARG A 20 1.785 -0.432 -4.073 1.00 0.00 H new ATOM 0 HA ARG A 20 4.346 -1.607 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.097 -1.461 -6.260 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.262 0.283 -6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.537 -0.022 -7.410 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.143 -1.721 -7.587 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.959 -1.199 -9.483 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.819 -0.311 -8.491 1.00 0.00 H new ATOM 0 HE ARG A 20 4.320 1.226 -8.999 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.544 2.422 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.172 2.895 -10.365 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.689 0.871 -11.750 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.387 2.016 -12.090 1.00 0.00 H new ATOM 349 N SER A 21 4.042 1.621 -4.409 1.00 0.00 N ATOM 350 CA SER A 21 4.860 2.866 -4.235 1.00 0.00 C ATOM 351 C SER A 21 5.646 2.828 -2.916 1.00 0.00 C ATOM 352 O SER A 21 6.838 3.082 -2.907 1.00 0.00 O ATOM 353 CB SER A 21 3.856 4.025 -4.236 1.00 0.00 C ATOM 354 OG SER A 21 4.511 5.229 -4.620 1.00 0.00 O ATOM 0 H SER A 21 3.054 1.727 -4.180 1.00 0.00 H new ATOM 0 HA SER A 21 5.598 2.972 -5.030 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.038 3.810 -4.924 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.417 4.139 -3.245 1.00 0.00 H new ATOM 0 HG SER A 21 3.866 5.967 -4.621 1.00 0.00 H new ATOM 360 N ILE A 22 4.985 2.515 -1.823 1.00 0.00 N ATOM 361 CA ILE A 22 5.659 2.451 -0.483 1.00 0.00 C ATOM 362 C ILE A 22 6.837 1.467 -0.510 1.00 0.00 C ATOM 363 O ILE A 22 7.852 1.757 0.091 1.00 0.00 O ATOM 364 CB ILE A 22 4.571 2.060 0.534 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.727 3.301 0.853 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.191 1.529 1.833 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.484 2.910 1.658 1.00 0.00 C ATOM 0 H ILE A 22 3.989 2.297 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 22 6.096 3.409 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 22 3.955 1.272 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.323 4.018 1.418 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.428 3.793 -0.073 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.398 1.261 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.795 0.648 1.614 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.821 2.300 2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.896 3.802 1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.881 2.210 1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.789 2.439 2.593 1.00 0.00 H new ATOM 379 N LYS A 23 6.729 0.342 -1.186 1.00 0.00 N ATOM 380 CA LYS A 23 7.871 -0.631 -1.237 1.00 0.00 C ATOM 381 C LYS A 23 9.118 0.075 -1.798 1.00 0.00 C ATOM 382 O LYS A 23 10.212 -0.127 -1.305 1.00 0.00 O ATOM 383 CB LYS A 23 7.437 -1.782 -2.152 1.00 0.00 C ATOM 384 CG LYS A 23 8.366 -2.982 -1.943 1.00 0.00 C ATOM 385 CD LYS A 23 8.390 -3.858 -3.200 1.00 0.00 C ATOM 386 CE LYS A 23 9.600 -3.494 -4.072 1.00 0.00 C ATOM 387 NZ LYS A 23 9.078 -3.319 -5.460 1.00 0.00 N ATOM 0 H LYS A 23 5.898 0.057 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 23 8.120 -1.011 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.407 -2.064 -1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.467 -1.463 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.374 -2.635 -1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.028 -3.568 -1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.437 -4.910 -2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.469 -3.721 -3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.074 -2.579 -3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.355 -4.279 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.862 -3.070 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.640 -4.206 -5.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.368 -2.559 -5.471 1.00 0.00 H new ATOM 401 N THR A 24 8.952 0.902 -2.808 1.00 0.00 N ATOM 402 CA THR A 24 10.112 1.643 -3.405 1.00 0.00 C ATOM 403 C THR A 24 10.675 2.610 -2.351 1.00 0.00 C ATOM 404 O THR A 24 11.875 2.776 -2.257 1.00 0.00 O ATOM 405 CB THR A 24 9.573 2.410 -4.622 1.00 0.00 C ATOM 406 OG1 THR A 24 8.756 1.557 -5.416 1.00 0.00 O ATOM 407 CG2 THR A 24 10.730 2.939 -5.474 1.00 0.00 C ATOM 0 H THR A 24 8.052 1.096 -3.248 1.00 0.00 H new ATOM 0 HA THR A 24 10.914 0.972 -3.713 1.00 0.00 H new ATOM 0 HB THR A 24 8.979 3.250 -4.263 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.416 2.056 -6.188 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.332 3.480 -6.332 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.345 3.611 -4.875 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.338 2.103 -5.822 1.00 0.00 H new ATOM 415 N LEU A 25 9.819 3.226 -1.563 1.00 0.00 N ATOM 416 CA LEU A 25 10.274 4.174 -0.498 1.00 0.00 C ATOM 417 C LEU A 25 11.101 3.384 0.525 1.00 0.00 C ATOM 418 O LEU A 25 12.168 3.816 0.920 1.00 0.00 O ATOM 419 CB LEU A 25 8.999 4.747 0.142 1.00 0.00 C ATOM 420 CG LEU A 25 9.142 6.243 0.447 1.00 0.00 C ATOM 421 CD1 LEU A 25 10.257 6.480 1.471 1.00 0.00 C ATOM 422 CD2 LEU A 25 9.449 7.023 -0.837 1.00 0.00 C ATOM 0 H LEU A 25 8.807 3.107 -1.617 1.00 0.00 H new ATOM 0 HA LEU A 25 10.894 4.983 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.154 4.591 -0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.780 4.207 1.063 1.00 0.00 H new ATOM 0 HG LEU A 25 8.198 6.596 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.343 7.547 1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.021 5.952 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.201 6.109 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.548 8.083 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.380 6.659 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.637 6.882 -1.551 1.00 0.00 H new ATOM 434 N GLU A 26 10.607 2.233 0.933 1.00 0.00 N ATOM 435 CA GLU A 26 11.327 1.362 1.921 1.00 0.00 C ATOM 436 C GLU A 26 12.674 0.915 1.334 1.00 0.00 C ATOM 437 O GLU A 26 13.682 0.885 2.019 1.00 0.00 O ATOM 438 CB GLU A 26 10.431 0.136 2.141 1.00 0.00 C ATOM 439 CG GLU A 26 9.689 0.245 3.479 1.00 0.00 C ATOM 440 CD GLU A 26 8.194 -0.048 3.302 1.00 0.00 C ATOM 441 OE1 GLU A 26 7.848 -1.054 2.700 1.00 0.00 O ATOM 442 OE2 GLU A 26 7.407 0.749 3.783 1.00 0.00 O ATOM 0 H GLU A 26 9.715 1.855 0.614 1.00 0.00 H new ATOM 0 HA GLU A 26 11.521 1.892 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.712 0.053 1.326 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.036 -0.771 2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.118 -0.455 4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.821 1.245 3.892 1.00 0.00 H new