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= 2.27 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.748 -6.621 2.429 1.00 0.00 N ATOM 170 CA ARG A 11 -4.567 -5.479 3.305 1.00 0.00 C ATOM 171 C ARG A 11 -4.985 -4.201 2.593 1.00 0.00 C ATOM 172 O ARG A 11 -4.494 -3.903 1.501 1.00 0.00 O ATOM 173 CB ARG A 11 -3.113 -5.373 3.773 1.00 0.00 C ATOM 174 CG ARG A 11 -2.836 -6.067 5.100 1.00 0.00 C ATOM 175 CD ARG A 11 -2.542 -7.552 4.925 1.00 0.00 C ATOM 176 NE ARG A 11 -3.750 -8.334 4.646 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.744 -9.635 4.348 1.00 0.00 C ATOM 178 NH1 ARG A 11 -2.604 -10.314 4.347 1.00 0.00 N ATOM 179 NH2 ARG A 11 -4.884 -10.258 4.057 1.00 0.00 N ATOM 0 HA ARG A 11 -5.197 -5.619 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.464 -5.801 3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.847 -4.320 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.989 -5.586 5.589 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.696 -5.944 5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.831 -7.685 4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.066 -7.934 5.828 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.650 -7.855 4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.729 -9.842 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.603 -11.308 4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.763 -9.741 4.062 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.878 -11.252 3.829 1.00 0.00 H new ATOM 193 N PRO A 12 -5.922 -3.449 3.184 1.00 0.00 N ATOM 194 CA PRO A 12 -6.405 -2.192 2.613 1.00 0.00 C ATOM 195 C PRO A 12 -5.332 -1.108 2.648 1.00 0.00 C ATOM 196 O PRO A 12 -4.271 -1.300 3.238 1.00 0.00 O ATOM 197 CB PRO A 12 -7.583 -1.795 3.515 1.00 0.00 C ATOM 198 CG PRO A 12 -7.872 -2.993 4.356 1.00 0.00 C ATOM 199 CD PRO A 12 -6.589 -3.763 4.453 1.00 0.00 C ATOM 0 HA PRO A 12 -6.684 -2.307 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.329 -0.935 4.134 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.453 -1.515 2.921 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.223 -2.698 5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.657 -3.602 3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.994 -3.450 5.311 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.767 -4.833 4.562 1.00 0.00 H new ATOM 207 N ILE A 13 -5.615 0.026 2.021 1.00 0.00 N ATOM 208 CA ILE A 13 -4.675 1.148 1.975 1.00 0.00 C ATOM 209 C ILE A 13 -4.225 1.557 3.365 1.00 0.00 C ATOM 210 O ILE A 13 -3.037 1.544 3.676 1.00 0.00 O ATOM 211 CB ILE A 13 -5.307 2.376 1.299 1.00 0.00 C ATOM 212 CG1 ILE A 13 -5.988 1.973 -0.005 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.265 3.459 1.057 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.027 1.549 -1.097 1.00 0.00 C ATOM 0 H ILE A 13 -6.494 0.198 1.532 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.816 0.805 1.398 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.064 2.786 1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.678 1.154 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.585 2.811 -0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.737 4.317 0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.833 3.767 2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.479 3.069 0.411 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.589 1.278 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.352 2.373 -1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.448 0.690 -0.758 1.00 0.00 H new ATOM 226 N GLY A 14 -5.189 1.921 4.190 1.00 0.00 N ATOM 227 CA GLY A 14 -4.894 2.334 5.549 1.00 0.00 C ATOM 228 C GLY A 14 -4.527 1.171 6.455 1.00 0.00 C ATOM 229 O GLY A 14 -5.033 1.068 7.571 1.00 0.00 O ATOM 0 H GLY A 14 -6.179 1.939 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.073 3.050 5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.760 2.850 5.962 1.00 0.00 H new ATOM 233 N ALA A 15 -3.662 0.288 5.973 1.00 0.00 N ATOM 234 CA ALA A 15 -3.231 -0.858 6.759 1.00 0.00 C ATOM 235 C ALA A 15 -1.727 -1.063 6.671 1.00 0.00 C ATOM 236 O ALA A 15 -1.032 -0.408 5.884 1.00 0.00 O ATOM 237 CB ALA A 15 -3.946 -2.119 6.310 1.00 0.00 C ATOM 0 H ALA A 15 -3.246 0.344 5.043 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.489 -0.651 7.798 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.608 -2.963 6.912 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.021 -1.992 6.435 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.723 -2.309 5.260 1.00 0.00 H new ATOM 243 N SER A 16 -1.231 -1.984 7.487 1.00 0.00 N ATOM 244 CA SER A 16 0.182 -2.301 7.515 1.00 0.00 C ATOM 245 C SER A 16 0.509 -3.347 6.457 1.00 0.00 C ATOM 246 O SER A 16 -0.364 -4.104 6.034 1.00 0.00 O ATOM 247 CB SER A 16 0.580 -2.794 8.904 1.00 0.00 C ATOM 248 OG SER A 16 0.114 -1.905 9.903 1.00 0.00 O ATOM 0 H SER A 16 -1.795 -2.526 8.141 1.00 0.00 H new ATOM 0 HA SER A 16 0.752 -1.399 7.292 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.168 -3.789 9.074 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.665 -2.883 8.967 1.00 0.00 H new ATOM 0 HG SER A 16 0.377 -2.238 10.786 1.00 0.00 H new ATOM 254 N CYS A 17 1.763 -3.398 6.051 1.00 0.00 N ATOM 255 CA CYS A 17 2.188 -4.325 5.020 1.00 0.00 C ATOM 256 C CYS A 17 3.341 -5.206 5.486 1.00 0.00 C ATOM 257 O CYS A 17 3.997 -4.928 6.492 1.00 0.00 O ATOM 258 CB CYS A 17 2.610 -3.528 3.787 1.00 0.00 C ATOM 259 SG CYS A 17 3.188 -4.526 2.386 1.00 0.00 S ATOM 0 H CYS A 17 2.507 -2.807 6.421 1.00 0.00 H new ATOM 0 HA CYS A 17 1.352 -4.984 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.765 -2.923 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.404 -2.838 4.074 1.00 0.00 H new ATOM 264 N ARG A 18 3.549 -6.282 4.746 1.00 0.00 N ATOM 265 CA ARG A 18 4.623 -7.241 5.000 1.00 0.00 C ATOM 266 C ARG A 18 5.351 -7.540 3.688 1.00 0.00 C ATOM 267 O ARG A 18 6.551 -7.798 3.666 1.00 0.00 O ATOM 268 CB ARG A 18 4.059 -8.544 5.576 1.00 0.00 C ATOM 269 CG ARG A 18 3.323 -8.373 6.894 1.00 0.00 C ATOM 270 CD ARG A 18 2.475 -9.592 7.211 1.00 0.00 C ATOM 271 NE ARG A 18 1.865 -9.511 8.538 1.00 0.00 N ATOM 272 CZ ARG A 18 0.551 -9.564 8.760 1.00 0.00 C ATOM 273 NH1 ARG A 18 -0.300 -9.648 7.741 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.086 -9.519 10.005 1.00 0.00 N ATOM 0 H ARG A 18 2.972 -6.522 3.940 1.00 0.00 H new ATOM 0 HA ARG A 18 5.315 -6.810 5.724 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.379 -8.986 4.848 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.877 -9.250 5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.042 -8.208 7.696 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.689 -7.488 6.847 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.693 -9.694 6.459 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.093 -10.488 7.151 1.00 0.00 H new ATOM 0 HE ARG A 18 2.483 -9.408 9.343 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.051 -9.672 6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.304 -9.688 7.917 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.734 -9.444 10.789 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.919 -9.559 10.176 1.00 0.00 H new ATOM 288 N ASP A 19 4.583 -7.485 2.608 1.00 0.00 N ATOM 289 CA ASP A 19 5.051 -7.727 1.250 1.00 0.00 C ATOM 290 C ASP A 19 4.041 -7.061 0.332 1.00 0.00 C ATOM 291 O ASP A 19 2.891 -6.907 0.739 1.00 0.00 O ATOM 292 CB ASP A 19 5.130 -9.235 0.963 1.00 0.00 C ATOM 293 CG ASP A 19 5.473 -9.554 -0.483 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.551 -9.559 -1.330 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.653 -9.815 -0.772 1.00 0.00 O ATOM 0 H ASP A 19 3.588 -7.264 2.654 1.00 0.00 H new ATOM 0 HA ASP A 19 6.052 -7.324 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.880 -9.683 1.615 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.174 -9.696 1.213 1.00 0.00 H new ATOM 300 N ASP A 20 4.426 -6.654 -0.870 1.00 0.00 N ATOM 301 CA ASP A 20 3.480 -5.983 -1.767 1.00 0.00 C ATOM 302 C ASP A 20 2.203 -6.803 -1.932 1.00 0.00 C ATOM 303 O ASP A 20 1.100 -6.254 -1.940 1.00 0.00 O ATOM 304 CB ASP A 20 4.087 -5.724 -3.145 1.00 0.00 C ATOM 305 CG ASP A 20 5.385 -4.949 -3.072 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.332 -3.700 -3.095 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.449 -5.585 -2.974 1.00 0.00 O ATOM 0 H ASP A 20 5.367 -6.771 -1.246 1.00 0.00 H new ATOM 0 HA ASP A 20 3.241 -5.025 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.264 -6.676 -3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.372 -5.172 -3.755 1.00 0.00 H new ATOM 312 N SER A 21 2.363 -8.123 -2.009 1.00 0.00 N ATOM 313 CA SER A 21 1.239 -9.042 -2.182 1.00 0.00 C ATOM 314 C SER A 21 0.255 -8.953 -1.018 1.00 0.00 C ATOM 315 O SER A 21 -0.920 -9.285 -1.165 1.00 0.00 O ATOM 316 CB SER A 21 1.759 -10.472 -2.325 1.00 0.00 C ATOM 317 OG SER A 21 2.956 -10.494 -3.091 1.00 0.00 O ATOM 0 H SER A 21 3.271 -8.584 -1.954 1.00 0.00 H new ATOM 0 HA SER A 21 0.705 -8.756 -3.088 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.944 -10.898 -1.339 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.003 -11.094 -2.804 1.00 0.00 H new ATOM 0 HG SER A 21 3.729 -10.451 -2.491 1.00 0.00 H new ATOM 323 N GLU A 22 0.740 -8.505 0.133 1.00 0.00 N ATOM 324 CA GLU A 22 -0.099 -8.358 1.311 1.00 0.00 C ATOM 325 C GLU A 22 -1.093 -7.224 1.103 1.00 0.00 C ATOM 326 O GLU A 22 -2.227 -7.286 1.575 1.00 0.00 O ATOM 327 CB GLU A 22 0.758 -8.073 2.548 1.00 0.00 C ATOM 328 CG GLU A 22 1.366 -9.316 3.177 1.00 0.00 C ATOM 329 CD GLU A 22 0.410 -10.008 4.124 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.008 -9.386 5.133 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.043 -11.166 3.866 1.00 0.00 O ATOM 0 H GLU A 22 1.714 -8.237 0.274 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.642 -9.290 1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.560 -7.388 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.146 -7.564 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.661 -10.011 2.391 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.272 -9.041 3.716 1.00 0.00 H new ATOM 338 N CYS A 23 -0.670 -6.203 0.365 1.00 0.00 N ATOM 339 CA CYS A 23 -1.522 -5.055 0.108 1.00 0.00 C ATOM 340 C CYS A 23 -2.413 -5.317 -1.094 1.00 0.00 C ATOM 341 O CYS A 23 -1.993 -5.937 -2.071 1.00 0.00 O ATOM 342 CB CYS A 23 -0.681 -3.798 -0.130 1.00 0.00 C ATOM 343 SG CYS A 23 0.295 -3.265 1.313 1.00 0.00 S ATOM 0 H CYS A 23 0.254 -6.150 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.148 -4.893 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.004 -3.981 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.342 -2.984 -0.428 1.00 0.00 H new ATOM 348 N ILE A 24 -3.641 -4.827 -1.009 1.00 0.00 N ATOM 349 CA ILE A 24 -4.630 -4.991 -2.068 1.00 0.00 C ATOM 350 C ILE A 24 -4.122 -4.466 -3.414 1.00 0.00 C ATOM 351 O ILE A 24 -4.378 -5.056 -4.461 1.00 0.00 O ATOM 352 CB ILE A 24 -5.942 -4.270 -1.686 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.012 -4.478 -2.758 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.701 -2.783 -1.440 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.299 -3.744 -2.465 1.00 0.00 C ATOM 0 H ILE A 24 -3.982 -4.303 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.816 -6.059 -2.178 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.305 -4.709 -0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.623 -4.145 -3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.222 -5.544 -2.850 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.642 -2.301 -1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.986 -2.660 -0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.303 -2.324 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.016 -3.933 -3.264 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.710 -4.094 -1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.101 -2.674 -2.401 1.00 0.00 H new ATOM 367 N THR A 25 -3.393 -3.364 -3.371 1.00 0.00 N ATOM 368 CA THR A 25 -2.858 -2.745 -4.575 1.00 0.00 C ATOM 369 C THR A 25 -1.475 -3.276 -4.962 1.00 0.00 C ATOM 370 O THR A 25 -0.871 -2.787 -5.915 1.00 0.00 O ATOM 371 CB THR A 25 -2.773 -1.225 -4.384 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.771 -0.921 -2.980 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.945 -0.529 -5.058 1.00 0.00 C ATOM 0 H THR A 25 -3.156 -2.875 -2.508 1.00 0.00 H new ATOM 0 HA THR A 25 -3.543 -2.998 -5.384 1.00 0.00 H new ATOM 0 HB THR A 25 -1.851 -0.866 -4.842 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.715 0.049 -2.855 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.863 0.548 -4.909 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.934 -0.750 -6.125 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.879 -0.886 -4.623 1.00 0.00 H new ATOM 381 N ARG A 26 -0.986 -4.278 -4.225 1.00 0.00 N ATOM 382 CA ARG A 26 0.332 -4.874 -4.487 1.00 0.00 C ATOM 383 C ARG A 26 1.428 -3.810 -4.465 1.00 0.00 C ATOM 384 O ARG A 26 2.285 -3.763 -5.345 1.00 0.00 O ATOM 385 CB ARG A 26 0.335 -5.615 -5.831 1.00 0.00 C ATOM 386 CG ARG A 26 1.427 -6.666 -5.943 1.00 0.00 C ATOM 387 CD ARG A 26 0.861 -8.072 -5.831 1.00 0.00 C ATOM 388 NE ARG A 26 1.882 -9.045 -5.444 1.00 0.00 N ATOM 389 CZ ARG A 26 2.455 -9.910 -6.279 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.124 -9.920 -7.568 1.00 0.00 N ATOM 391 NH2 ARG A 26 3.356 -10.768 -5.817 1.00 0.00 N ATOM 0 H ARG A 26 -1.484 -4.696 -3.439 1.00 0.00 H new ATOM 0 HA ARG A 26 0.538 -5.593 -3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.634 -6.093 -5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.456 -4.890 -6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.943 -6.555 -6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.168 -6.507 -5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.055 -8.081 -5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.425 -8.364 -6.786 1.00 0.00 H new ATOM 0 HE ARG A 26 2.175 -9.062 -4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.428 -9.263 -7.921 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.566 -10.585 -8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.606 -10.762 -4.828 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.799 -11.433 -6.451 1.00 0.00 H new ATOM 405 N LEU A 27 1.390 -2.959 -3.452 1.00 0.00 N ATOM 406 CA LEU A 27 2.378 -1.902 -3.302 1.00 0.00 C ATOM 407 C LEU A 27 2.726 -1.729 -1.829 1.00 0.00 C ATOM 408 O LEU A 27 1.963 -1.135 -1.061 1.00 0.00 O ATOM 409 CB LEU A 27 1.852 -0.589 -3.891 1.00 0.00 C ATOM 410 CG LEU A 27 2.926 0.451 -4.219 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.551 1.224 -5.472 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.128 1.400 -3.048 1.00 0.00 C ATOM 0 H LEU A 27 0.682 -2.980 -2.718 1.00 0.00 H new ATOM 0 HA LEU A 27 3.280 -2.179 -3.847 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.296 -0.814 -4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.146 -0.150 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 27 3.865 -0.071 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.325 1.959 -5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.458 0.534 -6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.601 1.734 -5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.895 2.132 -3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.192 1.915 -2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.441 0.834 -2.171 1.00 0.00 H new ATOM 424 N CYS A 28 3.866 -2.268 -1.441 1.00 0.00 N ATOM 425 CA CYS A 28 4.323 -2.194 -0.065 1.00 0.00 C ATOM 426 C CYS A 28 5.183 -0.950 0.155 1.00 0.00 C ATOM 427 O CYS A 28 6.412 -0.993 0.073 1.00 0.00 O ATOM 428 CB CYS A 28 5.094 -3.465 0.294 1.00 0.00 C ATOM 429 SG CYS A 28 5.081 -3.860 2.072 1.00 0.00 S ATOM 0 H CYS A 28 4.499 -2.767 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 28 3.456 -2.116 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.669 -4.304 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.127 -3.357 -0.036 1.00 0.00 H new ATOM 434 N ARG A 29 4.520 0.156 0.446 1.00 0.00 N ATOM 435 CA ARG A 29 5.186 1.429 0.669 1.00 0.00 C ATOM 436 C ARG A 29 5.771 1.506 2.079 1.00 0.00 C ATOM 437 O ARG A 29 5.074 1.847 3.034 1.00 0.00 O ATOM 438 CB ARG A 29 4.194 2.573 0.435 1.00 0.00 C ATOM 439 CG ARG A 29 4.762 3.964 0.668 1.00 0.00 C ATOM 440 CD ARG A 29 3.747 5.040 0.310 1.00 0.00 C ATOM 441 NE ARG A 29 3.937 6.260 1.092 1.00 0.00 N ATOM 442 CZ ARG A 29 3.508 7.467 0.730 1.00 0.00 C ATOM 443 NH1 ARG A 29 2.904 7.648 -0.438 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.712 8.499 1.537 1.00 0.00 N ATOM 0 H ARG A 29 3.505 0.197 0.534 1.00 0.00 H new ATOM 0 HA ARG A 29 6.013 1.519 -0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.826 2.513 -0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.335 2.431 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.055 4.070 1.713 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.663 4.097 0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.828 5.275 -0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.740 4.657 0.476 1.00 0.00 H new ATOM 0 HE ARG A 29 4.434 6.181 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.765 6.858 -1.068 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.579 8.577 -0.706 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.194 8.364 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.387 9.428 1.269 1.00 0.00 H new ATOM 458 N LYS A 30 7.047 1.139 2.196 1.00 0.00 N ATOM 459 CA LYS A 30 7.773 1.179 3.469 1.00 0.00 C ATOM 460 C LYS A 30 7.034 0.413 4.560 1.00 0.00 C ATOM 461 O LYS A 30 6.806 0.933 5.656 1.00 0.00 O ATOM 462 CB LYS A 30 8.025 2.622 3.914 1.00 0.00 C ATOM 463 CG LYS A 30 9.093 3.342 3.104 1.00 0.00 C ATOM 464 CD LYS A 30 9.609 4.564 3.845 1.00 0.00 C ATOM 465 CE LYS A 30 10.180 5.603 2.894 1.00 0.00 C ATOM 466 NZ LYS A 30 9.984 6.983 3.412 1.00 0.00 N ATOM 0 H LYS A 30 7.608 0.805 1.412 1.00 0.00 H new ATOM 0 HA LYS A 30 8.735 0.692 3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.092 3.181 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.318 2.622 4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.919 2.661 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.682 3.644 2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.798 5.007 4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.378 4.260 4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.244 5.417 2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.701 5.508 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.385 7.667 2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.967 7.169 3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.462 7.080 4.330 1.00 0.00 H new ATOM 480 N ARG A 31 6.648 -0.813 4.227 1.00 0.00 N ATOM 481 CA ARG A 31 5.948 -1.709 5.152 1.00 0.00 C ATOM 482 C ARG A 31 4.515 -1.241 5.428 1.00 0.00 C ATOM 483 O ARG A 31 3.893 -1.660 6.407 1.00 0.00 O ATOM 484 CB ARG A 31 6.729 -1.857 6.466 1.00 0.00 C ATOM 485 CG ARG A 31 6.537 -3.205 7.143 1.00 0.00 C ATOM 486 CD ARG A 31 6.155 -3.045 8.606 1.00 0.00 C ATOM 487 NE ARG A 31 7.209 -2.386 9.381 1.00 0.00 N ATOM 488 CZ ARG A 31 7.004 -1.778 10.550 1.00 0.00 C ATOM 489 NH1 ARG A 31 5.785 -1.739 11.079 1.00 0.00 N ATOM 490 NH2 ARG A 31 8.022 -1.208 11.191 1.00 0.00 N ATOM 0 H ARG A 31 6.810 -1.219 3.306 1.00 0.00 H new ATOM 0 HA ARG A 31 5.887 -2.685 4.671 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.790 -1.709 6.266 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.421 -1.068 7.152 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.761 -3.767 6.623 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.456 -3.785 7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.235 -2.465 8.679 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.948 -4.025 9.036 1.00 0.00 H new ATOM 0 HE ARG A 31 8.157 -2.393 9.004 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.003 -2.175 10.591 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.632 -1.273 11.973 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.959 -1.236 10.788 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.865 -0.743 12.085 1.00 0.00 H new ATOM 504 N ARG A 32 4.001 -0.362 4.579 1.00 0.00 N ATOM 505 CA ARG A 32 2.633 0.123 4.712 1.00 0.00 C ATOM 506 C ARG A 32 1.932 0.012 3.372 1.00 0.00 C ATOM 507 O ARG A 32 2.583 -0.048 2.332 1.00 0.00 O ATOM 508 CB ARG A 32 2.599 1.574 5.182 1.00 0.00 C ATOM 509 CG ARG A 32 3.088 1.774 6.605 1.00 0.00 C ATOM 510 CD ARG A 32 3.364 3.241 6.896 1.00 0.00 C ATOM 511 NE ARG A 32 4.759 3.598 6.640 1.00 0.00 N ATOM 512 CZ ARG A 32 5.143 4.597 5.844 1.00 0.00 C ATOM 513 NH1 ARG A 32 4.244 5.311 5.179 1.00 0.00 N ATOM 514 NH2 ARG A 32 6.432 4.875 5.706 1.00 0.00 N ATOM 0 H ARG A 32 4.512 0.031 3.788 1.00 0.00 H new ATOM 0 HA ARG A 32 2.125 -0.487 5.459 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.210 2.177 4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.578 1.947 5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.342 1.397 7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.996 1.193 6.764 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.712 3.861 6.281 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.120 3.456 7.936 1.00 0.00 H new ATOM 0 HE ARG A 32 5.485 3.048 7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.251 5.098 5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.546 6.073 4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.129 4.325 6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.727 5.639 5.098 1.00 0.00 H new ATOM 528 N CYS A 33 0.617 -0.027 3.391 1.00 0.00 N ATOM 529 CA CYS A 33 -0.137 -0.129 2.154 1.00 0.00 C ATOM 530 C CYS A 33 -0.483 1.252 1.617 1.00 0.00 C ATOM 531 O CYS A 33 -0.488 2.236 2.359 1.00 0.00 O ATOM 532 CB CYS A 33 -1.402 -0.957 2.345 1.00 0.00 C ATOM 533 SG CYS A 33 -1.094 -2.721 2.694 1.00 0.00 S ATOM 0 H CYS A 33 0.050 0.010 4.238 1.00 0.00 H new ATOM 0 HA CYS A 33 0.493 -0.637 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.981 -0.532 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.014 -0.877 1.447 1.00 0.00 H new