USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 94:sc= 2.29 USER MOD Single : A 25 THR OG1 : rot -81:sc= 0.0789 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.121 -6.687 2.855 1.00 0.00 N ATOM 170 CA ARG A 11 -4.762 -5.405 3.453 1.00 0.00 C ATOM 171 C ARG A 11 -5.134 -4.237 2.543 1.00 0.00 C ATOM 172 O ARG A 11 -4.638 -4.130 1.423 1.00 0.00 O ATOM 173 CB ARG A 11 -3.272 -5.359 3.789 1.00 0.00 C ATOM 174 CG ARG A 11 -2.954 -5.807 5.208 1.00 0.00 C ATOM 175 CD ARG A 11 -3.489 -7.202 5.493 1.00 0.00 C ATOM 176 NE ARG A 11 -2.529 -8.017 6.233 1.00 0.00 N ATOM 177 CZ ARG A 11 -1.783 -8.967 5.671 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.941 -9.262 4.388 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.886 -9.630 6.391 1.00 0.00 N ATOM 0 HA ARG A 11 -5.332 -5.307 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.730 -5.992 3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.907 -4.342 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.875 -5.793 5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.385 -5.100 5.917 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.415 -7.125 6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.734 -7.695 4.552 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.424 -7.850 7.234 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.634 -8.762 3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.370 -9.989 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.765 -9.413 7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.318 -10.356 5.955 1.00 0.00 H new ATOM 193 N PRO A 12 -6.043 -3.364 3.015 1.00 0.00 N ATOM 194 CA PRO A 12 -6.483 -2.181 2.270 1.00 0.00 C ATOM 195 C PRO A 12 -5.412 -1.092 2.245 1.00 0.00 C ATOM 196 O PRO A 12 -4.237 -1.362 2.464 1.00 0.00 O ATOM 197 CB PRO A 12 -7.719 -1.691 3.044 1.00 0.00 C ATOM 198 CG PRO A 12 -8.029 -2.759 4.041 1.00 0.00 C ATOM 199 CD PRO A 12 -6.736 -3.473 4.303 1.00 0.00 C ATOM 0 HA PRO A 12 -6.691 -2.416 1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.518 -0.741 3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.561 -1.528 2.372 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.430 -2.330 4.959 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.782 -3.446 3.655 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.170 -3.005 5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.898 -4.512 4.590 1.00 0.00 H new ATOM 207 N ILE A 13 -5.832 0.138 1.989 1.00 0.00 N ATOM 208 CA ILE A 13 -4.913 1.278 1.920 1.00 0.00 C ATOM 209 C ILE A 13 -4.222 1.547 3.239 1.00 0.00 C ATOM 210 O ILE A 13 -3.016 1.357 3.371 1.00 0.00 O ATOM 211 CB ILE A 13 -5.644 2.574 1.522 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.813 2.271 0.590 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.670 3.547 0.880 1.00 0.00 C ATOM 214 CD1 ILE A 13 -7.619 3.495 0.205 1.00 0.00 C ATOM 0 H ILE A 13 -6.809 0.379 1.824 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.176 1.002 1.166 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.049 3.038 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.431 1.799 -0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.473 1.549 1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.197 4.460 0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.876 3.787 1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.237 3.093 -0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.432 3.201 -0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.031 3.956 1.102 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.974 4.209 -0.306 1.00 0.00 H new ATOM 226 N GLY A 14 -4.998 2.013 4.194 1.00 0.00 N ATOM 227 CA GLY A 14 -4.469 2.338 5.506 1.00 0.00 C ATOM 228 C GLY A 14 -4.126 1.118 6.334 1.00 0.00 C ATOM 229 O GLY A 14 -4.476 1.043 7.511 1.00 0.00 O ATOM 0 H GLY A 14 -5.999 2.176 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.575 2.951 5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.200 2.941 6.045 1.00 0.00 H new ATOM 233 N ALA A 15 -3.453 0.154 5.726 1.00 0.00 N ATOM 234 CA ALA A 15 -3.066 -1.051 6.438 1.00 0.00 C ATOM 235 C ALA A 15 -1.555 -1.205 6.497 1.00 0.00 C ATOM 236 O ALA A 15 -0.812 -0.477 5.834 1.00 0.00 O ATOM 237 CB ALA A 15 -3.677 -2.275 5.786 1.00 0.00 C ATOM 0 H ALA A 15 -3.166 0.183 4.748 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.441 -0.959 7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.375 -3.168 6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.764 -2.190 5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.332 -2.348 4.755 1.00 0.00 H new ATOM 243 N SER A 16 -1.108 -2.152 7.310 1.00 0.00 N ATOM 244 CA SER A 16 0.308 -2.433 7.452 1.00 0.00 C ATOM 245 C SER A 16 0.727 -3.443 6.392 1.00 0.00 C ATOM 246 O SER A 16 -0.098 -4.228 5.923 1.00 0.00 O ATOM 247 CB SER A 16 0.599 -2.963 8.852 1.00 0.00 C ATOM 248 OG SER A 16 -0.020 -2.148 9.832 1.00 0.00 O ATOM 0 H SER A 16 -1.713 -2.740 7.883 1.00 0.00 H new ATOM 0 HA SER A 16 0.881 -1.516 7.313 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.237 -3.987 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.676 -2.989 9.020 1.00 0.00 H new ATOM 0 HG SER A 16 0.176 -2.503 10.724 1.00 0.00 H new ATOM 254 N CYS A 17 1.998 -3.444 6.029 1.00 0.00 N ATOM 255 CA CYS A 17 2.467 -4.340 4.990 1.00 0.00 C ATOM 256 C CYS A 17 3.630 -5.220 5.437 1.00 0.00 C ATOM 257 O CYS A 17 4.325 -4.939 6.418 1.00 0.00 O ATOM 258 CB CYS A 17 2.894 -3.524 3.775 1.00 0.00 C ATOM 259 SG CYS A 17 3.272 -4.509 2.299 1.00 0.00 S ATOM 0 H CYS A 17 2.715 -2.842 6.433 1.00 0.00 H new ATOM 0 HA CYS A 17 1.638 -5.004 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.101 -2.818 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.774 -2.937 4.039 1.00 0.00 H new ATOM 264 N ARG A 18 3.801 -6.296 4.689 1.00 0.00 N ATOM 265 CA ARG A 18 4.867 -7.269 4.891 1.00 0.00 C ATOM 266 C ARG A 18 5.488 -7.606 3.539 1.00 0.00 C ATOM 267 O ARG A 18 6.692 -7.831 3.423 1.00 0.00 O ATOM 268 CB ARG A 18 4.317 -8.539 5.538 1.00 0.00 C ATOM 269 CG ARG A 18 4.362 -8.517 7.052 1.00 0.00 C ATOM 270 CD ARG A 18 5.788 -8.649 7.565 1.00 0.00 C ATOM 271 NE ARG A 18 6.407 -9.911 7.152 1.00 0.00 N ATOM 272 CZ ARG A 18 7.440 -9.999 6.309 1.00 0.00 C ATOM 273 NH1 ARG A 18 7.985 -8.900 5.801 1.00 0.00 N ATOM 274 NH2 ARG A 18 7.924 -11.192 5.973 1.00 0.00 N ATOM 0 H ARG A 18 3.190 -6.525 3.905 1.00 0.00 H new ATOM 0 HA ARG A 18 5.621 -6.845 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.286 -8.684 5.216 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.887 -9.396 5.178 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.927 -7.587 7.417 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.754 -9.331 7.448 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.385 -7.815 7.195 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.789 -8.584 8.653 1.00 0.00 H new ATOM 0 HE ARG A 18 6.025 -10.777 7.532 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.615 -7.984 6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.773 -8.972 5.158 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.506 -12.039 6.359 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.713 -11.260 5.330 1.00 0.00 H new ATOM 288 N ASP A 19 4.626 -7.621 2.536 1.00 0.00 N ATOM 289 CA ASP A 19 4.980 -7.904 1.151 1.00 0.00 C ATOM 290 C ASP A 19 3.938 -7.213 0.285 1.00 0.00 C ATOM 291 O ASP A 19 2.815 -7.018 0.751 1.00 0.00 O ATOM 292 CB ASP A 19 4.979 -9.418 0.891 1.00 0.00 C ATOM 293 CG ASP A 19 5.249 -9.778 -0.561 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.298 -9.751 -1.374 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.405 -10.101 -0.887 1.00 0.00 O ATOM 0 H ASP A 19 3.632 -7.432 2.664 1.00 0.00 H new ATOM 0 HA ASP A 19 5.982 -7.540 0.923 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.734 -9.889 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.014 -9.830 1.187 1.00 0.00 H new ATOM 300 N ASP A 20 4.275 -6.830 -0.940 1.00 0.00 N ATOM 301 CA ASP A 20 3.311 -6.139 -1.800 1.00 0.00 C ATOM 302 C ASP A 20 2.007 -6.925 -1.911 1.00 0.00 C ATOM 303 O ASP A 20 0.919 -6.348 -1.887 1.00 0.00 O ATOM 304 CB ASP A 20 3.871 -5.904 -3.202 1.00 0.00 C ATOM 305 CG ASP A 20 5.172 -5.131 -3.190 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.119 -3.882 -3.195 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.241 -5.769 -3.163 1.00 0.00 O ATOM 0 H ASP A 20 5.192 -6.981 -1.359 1.00 0.00 H new ATOM 0 HA ASP A 20 3.114 -5.174 -1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.029 -6.865 -3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.136 -5.361 -3.796 1.00 0.00 H new ATOM 312 N SER A 21 2.127 -8.249 -1.982 1.00 0.00 N ATOM 313 CA SER A 21 0.973 -9.137 -2.116 1.00 0.00 C ATOM 314 C SER A 21 0.042 -9.055 -0.909 1.00 0.00 C ATOM 315 O SER A 21 -1.127 -9.424 -0.998 1.00 0.00 O ATOM 316 CB SER A 21 1.451 -10.575 -2.312 1.00 0.00 C ATOM 317 OG SER A 21 2.625 -10.609 -3.111 1.00 0.00 O ATOM 0 H SER A 21 3.023 -8.736 -1.948 1.00 0.00 H new ATOM 0 HA SER A 21 0.404 -8.813 -2.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.651 -11.032 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.665 -11.163 -2.786 1.00 0.00 H new ATOM 0 HG SER A 21 3.415 -10.614 -2.531 1.00 0.00 H new ATOM 323 N GLU A 22 0.561 -8.573 0.213 1.00 0.00 N ATOM 324 CA GLU A 22 -0.233 -8.440 1.426 1.00 0.00 C ATOM 325 C GLU A 22 -1.257 -7.321 1.261 1.00 0.00 C ATOM 326 O GLU A 22 -2.357 -7.369 1.834 1.00 0.00 O ATOM 327 CB GLU A 22 0.677 -8.150 2.623 1.00 0.00 C ATOM 328 CG GLU A 22 1.596 -9.307 2.986 1.00 0.00 C ATOM 329 CD GLU A 22 0.942 -10.287 3.934 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.083 -10.890 3.555 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.423 -10.426 5.078 1.00 0.00 O ATOM 0 H GLU A 22 1.530 -8.268 0.307 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.761 -9.377 1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.283 -7.271 2.403 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.059 -7.903 3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.895 -9.829 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.505 -8.916 3.442 1.00 0.00 H new ATOM 338 N CYS A 23 -0.898 -6.333 0.443 1.00 0.00 N ATOM 339 CA CYS A 23 -1.762 -5.194 0.196 1.00 0.00 C ATOM 340 C CYS A 23 -2.535 -5.388 -1.098 1.00 0.00 C ATOM 341 O CYS A 23 -1.998 -5.877 -2.091 1.00 0.00 O ATOM 342 CB CYS A 23 -0.948 -3.902 0.130 1.00 0.00 C ATOM 343 SG CYS A 23 0.066 -3.587 1.610 1.00 0.00 S ATOM 0 H CYS A 23 -0.010 -6.304 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.469 -5.117 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.296 -3.940 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.629 -3.063 -0.017 1.00 0.00 H new ATOM 348 N ILE A 24 -3.798 -5.001 -1.059 1.00 0.00 N ATOM 349 CA ILE A 24 -4.708 -5.117 -2.195 1.00 0.00 C ATOM 350 C ILE A 24 -4.147 -4.505 -3.481 1.00 0.00 C ATOM 351 O ILE A 24 -4.273 -5.083 -4.558 1.00 0.00 O ATOM 352 CB ILE A 24 -6.064 -4.468 -1.847 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.071 -4.673 -2.973 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.907 -2.983 -1.531 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.477 -4.330 -2.561 1.00 0.00 C ATOM 0 H ILE A 24 -4.230 -4.592 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.839 -6.182 -2.388 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.443 -4.962 -0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.786 -4.058 -3.827 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.036 -5.711 -3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.881 -2.557 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.237 -2.861 -0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.490 -2.469 -2.397 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.152 -4.494 -3.401 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.776 -4.963 -1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.522 -3.284 -2.258 1.00 0.00 H new ATOM 367 N THR A 25 -3.528 -3.346 -3.363 1.00 0.00 N ATOM 368 CA THR A 25 -2.964 -2.663 -4.517 1.00 0.00 C ATOM 369 C THR A 25 -1.585 -3.197 -4.911 1.00 0.00 C ATOM 370 O THR A 25 -0.989 -2.714 -5.873 1.00 0.00 O ATOM 371 CB THR A 25 -2.867 -1.153 -4.254 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.879 -0.906 -2.839 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.020 -0.418 -4.916 1.00 0.00 C ATOM 0 H THR A 25 -3.401 -2.855 -2.478 1.00 0.00 H new ATOM 0 HA THR A 25 -3.642 -2.857 -5.348 1.00 0.00 H new ATOM 0 HB THR A 25 -1.933 -0.785 -4.679 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.802 -0.928 -2.511 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.932 0.650 -4.717 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.992 -0.591 -5.992 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.964 -0.785 -4.514 1.00 0.00 H new ATOM 381 N ARG A 26 -1.094 -4.195 -4.170 1.00 0.00 N ATOM 382 CA ARG A 26 0.218 -4.798 -4.430 1.00 0.00 C ATOM 383 C ARG A 26 1.310 -3.730 -4.436 1.00 0.00 C ATOM 384 O ARG A 26 2.160 -3.697 -5.322 1.00 0.00 O ATOM 385 CB ARG A 26 0.208 -5.559 -5.760 1.00 0.00 C ATOM 386 CG ARG A 26 1.244 -6.668 -5.833 1.00 0.00 C ATOM 387 CD ARG A 26 0.588 -8.036 -5.887 1.00 0.00 C ATOM 388 NE ARG A 26 1.507 -9.101 -5.484 1.00 0.00 N ATOM 389 CZ ARG A 26 1.958 -10.053 -6.298 1.00 0.00 C ATOM 390 NH1 ARG A 26 1.601 -10.065 -7.579 1.00 0.00 N ATOM 391 NH2 ARG A 26 2.768 -10.992 -5.823 1.00 0.00 N ATOM 0 H ARG A 26 -1.590 -4.606 -3.379 1.00 0.00 H new ATOM 0 HA ARG A 26 0.432 -5.506 -3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.782 -5.987 -5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.383 -4.855 -6.573 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.868 -6.527 -6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.901 -6.612 -4.965 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.286 -8.045 -5.235 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.232 -8.228 -6.899 1.00 0.00 H new ATOM 0 HE ARG A 26 1.823 -9.115 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.979 -9.343 -7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.949 -10.797 -8.199 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.041 -10.981 -4.840 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.117 -11.724 -6.441 1.00 0.00 H new ATOM 405 N LEU A 27 1.270 -2.861 -3.438 1.00 0.00 N ATOM 406 CA LEU A 27 2.245 -1.791 -3.318 1.00 0.00 C ATOM 407 C LEU A 27 2.690 -1.658 -1.868 1.00 0.00 C ATOM 408 O LEU A 27 2.018 -1.015 -1.054 1.00 0.00 O ATOM 409 CB LEU A 27 1.648 -0.470 -3.821 1.00 0.00 C ATOM 410 CG LEU A 27 2.650 0.509 -4.441 1.00 0.00 C ATOM 411 CD1 LEU A 27 1.958 1.405 -5.455 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.320 1.350 -3.363 1.00 0.00 C ATOM 0 H LEU A 27 0.569 -2.877 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 27 3.114 -2.030 -3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.881 -0.696 -4.562 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.150 0.025 -2.987 1.00 0.00 H new ATOM 0 HG LEU A 27 3.419 -0.069 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.684 2.095 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.525 0.793 -6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.168 1.971 -4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.027 2.038 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.563 1.917 -2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.850 0.697 -2.669 1.00 0.00 H new ATOM 424 N CYS A 28 3.808 -2.284 -1.549 1.00 0.00 N ATOM 425 CA CYS A 28 4.353 -2.251 -0.206 1.00 0.00 C ATOM 426 C CYS A 28 5.291 -1.056 -0.050 1.00 0.00 C ATOM 427 O CYS A 28 6.440 -1.087 -0.489 1.00 0.00 O ATOM 428 CB CYS A 28 5.085 -3.563 0.085 1.00 0.00 C ATOM 429 SG CYS A 28 5.179 -3.984 1.854 1.00 0.00 S ATOM 0 H CYS A 28 4.361 -2.827 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 28 3.541 -2.140 0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.582 -4.372 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.096 -3.499 -0.317 1.00 0.00 H new ATOM 434 N ARG A 29 4.794 -0.005 0.584 1.00 0.00 N ATOM 435 CA ARG A 29 5.568 1.213 0.771 1.00 0.00 C ATOM 436 C ARG A 29 5.787 1.515 2.252 1.00 0.00 C ATOM 437 O ARG A 29 4.834 1.592 3.022 1.00 0.00 O ATOM 438 CB ARG A 29 4.845 2.377 0.091 1.00 0.00 C ATOM 439 CG ARG A 29 5.379 3.747 0.465 1.00 0.00 C ATOM 440 CD ARG A 29 4.524 4.844 -0.139 1.00 0.00 C ATOM 441 NE ARG A 29 4.634 6.099 0.598 1.00 0.00 N ATOM 442 CZ ARG A 29 3.601 6.723 1.162 1.00 0.00 C ATOM 443 NH1 ARG A 29 2.399 6.153 1.167 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.772 7.906 1.740 1.00 0.00 N ATOM 0 H ARG A 29 3.854 0.029 0.979 1.00 0.00 H new ATOM 0 HA ARG A 29 6.550 1.074 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.919 2.254 -0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.786 2.331 0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.398 3.851 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.407 3.848 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.822 5.006 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.482 4.524 -0.154 1.00 0.00 H new ATOM 0 HE ARG A 29 5.557 6.524 0.686 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.267 5.237 0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.609 6.632 1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.696 8.339 1.753 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.980 8.382 2.171 1.00 0.00 H new ATOM 458 N LYS A 30 7.060 1.664 2.629 1.00 0.00 N ATOM 459 CA LYS A 30 7.482 1.972 4.006 1.00 0.00 C ATOM 460 C LYS A 30 6.828 1.044 5.036 1.00 0.00 C ATOM 461 O LYS A 30 6.495 1.455 6.152 1.00 0.00 O ATOM 462 CB LYS A 30 7.263 3.468 4.343 1.00 0.00 C ATOM 463 CG LYS A 30 5.815 3.893 4.582 1.00 0.00 C ATOM 464 CD LYS A 30 5.558 5.320 4.106 1.00 0.00 C ATOM 465 CE LYS A 30 6.512 6.320 4.747 1.00 0.00 C ATOM 466 NZ LYS A 30 7.087 7.258 3.745 1.00 0.00 N ATOM 0 H LYS A 30 7.841 1.573 1.979 1.00 0.00 H new ATOM 0 HA LYS A 30 8.554 1.782 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.844 3.709 5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.667 4.067 3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.145 3.210 4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.584 3.817 5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.662 5.364 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.531 5.600 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.983 6.887 5.513 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.318 5.784 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.731 7.922 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.613 6.720 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.319 7.789 3.286 1.00 0.00 H new ATOM 480 N ARG A 31 6.674 -0.223 4.637 1.00 0.00 N ATOM 481 CA ARG A 31 6.084 -1.272 5.482 1.00 0.00 C ATOM 482 C ARG A 31 4.579 -1.055 5.682 1.00 0.00 C ATOM 483 O ARG A 31 3.980 -1.553 6.637 1.00 0.00 O ATOM 484 CB ARG A 31 6.807 -1.362 6.837 1.00 0.00 C ATOM 485 CG ARG A 31 6.513 -2.638 7.612 1.00 0.00 C ATOM 486 CD ARG A 31 7.249 -2.667 8.940 1.00 0.00 C ATOM 487 NE ARG A 31 6.714 -3.685 9.845 1.00 0.00 N ATOM 488 CZ ARG A 31 7.436 -4.307 10.781 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.731 -4.036 10.913 1.00 0.00 N ATOM 490 NH2 ARG A 31 6.863 -5.200 11.581 1.00 0.00 N ATOM 0 H ARG A 31 6.956 -0.553 3.714 1.00 0.00 H new ATOM 0 HA ARG A 31 6.215 -2.221 4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.882 -1.291 6.669 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.522 -0.505 7.447 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.440 -2.719 7.788 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.804 -3.502 7.015 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.307 -2.860 8.763 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.179 -1.688 9.414 1.00 0.00 H new ATOM 0 HE ARG A 31 5.729 -3.935 9.756 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.174 -3.352 10.299 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.281 -4.512 11.628 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.870 -5.412 11.481 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.416 -5.674 12.295 1.00 0.00 H new ATOM 504 N ARG A 32 3.974 -0.305 4.778 1.00 0.00 N ATOM 505 CA ARG A 32 2.545 -0.035 4.821 1.00 0.00 C ATOM 506 C ARG A 32 1.975 -0.146 3.419 1.00 0.00 C ATOM 507 O ARG A 32 2.723 -0.266 2.447 1.00 0.00 O ATOM 508 CB ARG A 32 2.249 1.359 5.385 1.00 0.00 C ATOM 509 CG ARG A 32 2.322 1.446 6.900 1.00 0.00 C ATOM 510 CD ARG A 32 3.714 1.830 7.365 1.00 0.00 C ATOM 511 NE ARG A 32 3.795 1.979 8.817 1.00 0.00 N ATOM 512 CZ ARG A 32 4.940 2.113 9.486 1.00 0.00 C ATOM 513 NH1 ARG A 32 6.101 2.079 8.836 1.00 0.00 N ATOM 514 NH2 ARG A 32 4.926 2.270 10.806 1.00 0.00 N ATOM 0 H ARG A 32 4.457 0.134 3.994 1.00 0.00 H new ATOM 0 HA ARG A 32 2.080 -0.768 5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.956 2.070 4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.254 1.666 5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.601 2.180 7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.043 0.486 7.335 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.425 1.070 7.040 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.008 2.766 6.889 1.00 0.00 H new ATOM 0 HE ARG A 32 2.925 1.981 9.349 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.115 1.950 7.824 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.976 2.182 9.350 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.038 2.288 11.308 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.803 2.372 11.317 1.00 0.00 H new ATOM 528 N CYS A 33 0.666 -0.117 3.311 1.00 0.00 N ATOM 529 CA CYS A 33 0.023 -0.203 2.017 1.00 0.00 C ATOM 530 C CYS A 33 -0.173 1.193 1.440 1.00 0.00 C ATOM 531 O CYS A 33 -0.209 2.184 2.172 1.00 0.00 O ATOM 532 CB CYS A 33 -1.311 -0.928 2.136 1.00 0.00 C ATOM 533 SG CYS A 33 -1.185 -2.596 2.864 1.00 0.00 S ATOM 0 H CYS A 33 0.026 -0.035 4.101 1.00 0.00 H new ATOM 0 HA CYS A 33 0.661 -0.772 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.987 -0.327 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.759 -1.008 1.146 1.00 0.00 H new