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 91:sc= 2.08 USER MOD Single : A 25 THR OG1 : rot 158:sc= 1.31 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.397 -7.145 2.532 1.00 0.00 N ATOM 170 CA ARG A 11 -5.158 -6.000 3.397 1.00 0.00 C ATOM 171 C ARG A 11 -5.502 -4.689 2.686 1.00 0.00 C ATOM 172 O ARG A 11 -5.079 -4.462 1.548 1.00 0.00 O ATOM 173 CB ARG A 11 -3.708 -5.992 3.862 1.00 0.00 C ATOM 174 CG ARG A 11 -3.524 -5.458 5.272 1.00 0.00 C ATOM 175 CD ARG A 11 -2.202 -5.907 5.864 1.00 0.00 C ATOM 176 NE ARG A 11 -1.116 -5.732 4.910 1.00 0.00 N ATOM 177 CZ ARG A 11 -0.179 -6.638 4.673 1.00 0.00 C ATOM 178 NH1 ARG A 11 -0.099 -7.732 5.424 1.00 0.00 N ATOM 179 NH2 ARG A 11 0.696 -6.441 3.699 1.00 0.00 N ATOM 0 HA ARG A 11 -5.808 -6.086 4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.314 -7.007 3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.118 -5.387 3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.568 -4.369 5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.343 -5.802 5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.992 -5.336 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.268 -6.955 6.157 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.074 -4.855 4.391 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.761 -7.877 6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.624 -8.427 5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.647 -5.593 3.134 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.419 -7.137 3.514 1.00 0.00 H new ATOM 193 N PRO A 12 -6.272 -3.811 3.358 1.00 0.00 N ATOM 194 CA PRO A 12 -6.698 -2.517 2.804 1.00 0.00 C ATOM 195 C PRO A 12 -5.543 -1.531 2.613 1.00 0.00 C ATOM 196 O PRO A 12 -4.419 -1.780 3.046 1.00 0.00 O ATOM 197 CB PRO A 12 -7.682 -1.972 3.850 1.00 0.00 C ATOM 198 CG PRO A 12 -8.009 -3.129 4.731 1.00 0.00 C ATOM 199 CD PRO A 12 -6.797 -4.007 4.717 1.00 0.00 C ATOM 0 HA PRO A 12 -7.128 -2.644 1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.236 -1.158 4.421 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.579 -1.575 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.240 -2.797 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.884 -3.665 4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.074 -3.711 5.477 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.050 -5.050 4.907 1.00 0.00 H new ATOM 207 N ILE A 13 -5.850 -0.400 1.986 1.00 0.00 N ATOM 208 CA ILE A 13 -4.866 0.645 1.701 1.00 0.00 C ATOM 209 C ILE A 13 -4.209 1.200 2.960 1.00 0.00 C ATOM 210 O ILE A 13 -2.992 1.130 3.123 1.00 0.00 O ATOM 211 CB ILE A 13 -5.526 1.826 0.960 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.396 1.340 -0.205 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.473 2.806 0.474 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.637 1.065 -1.488 1.00 0.00 C ATOM 0 H ILE A 13 -6.791 -0.179 1.659 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.102 0.171 1.085 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.178 2.341 1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.911 0.429 0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.163 2.088 -0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.957 3.632 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.914 3.192 1.326 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.791 2.298 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.332 0.726 -2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.144 1.978 -1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.889 0.293 -1.310 1.00 0.00 H new ATOM 226 N GLY A 14 -5.025 1.753 3.844 1.00 0.00 N ATOM 227 CA GLY A 14 -4.516 2.353 5.068 1.00 0.00 C ATOM 228 C GLY A 14 -4.042 1.353 6.111 1.00 0.00 C ATOM 229 O GLY A 14 -4.177 1.598 7.309 1.00 0.00 O ATOM 0 H GLY A 14 -6.038 1.799 3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.688 3.016 4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.298 2.973 5.506 1.00 0.00 H new ATOM 233 N ALA A 15 -3.460 0.244 5.676 1.00 0.00 N ATOM 234 CA ALA A 15 -2.980 -0.762 6.614 1.00 0.00 C ATOM 235 C ALA A 15 -1.469 -0.914 6.549 1.00 0.00 C ATOM 236 O ALA A 15 -0.806 -0.312 5.700 1.00 0.00 O ATOM 237 CB ALA A 15 -3.638 -2.103 6.346 1.00 0.00 C ATOM 0 H ALA A 15 -3.310 0.019 4.692 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.248 -0.422 7.615 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.265 -2.840 7.058 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.718 -2.007 6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.404 -2.427 5.332 1.00 0.00 H new ATOM 243 N SER A 16 -0.935 -1.706 7.470 1.00 0.00 N ATOM 244 CA SER A 16 0.491 -1.981 7.520 1.00 0.00 C ATOM 245 C SER A 16 0.835 -3.012 6.453 1.00 0.00 C ATOM 246 O SER A 16 -0.035 -3.404 5.684 1.00 0.00 O ATOM 247 CB SER A 16 0.878 -2.496 8.907 1.00 0.00 C ATOM 248 OG SER A 16 0.268 -1.719 9.926 1.00 0.00 O ATOM 0 H SER A 16 -1.476 -2.172 8.198 1.00 0.00 H new ATOM 0 HA SER A 16 1.049 -1.065 7.329 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.576 -3.538 9.009 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.962 -2.466 9.021 1.00 0.00 H new ATOM 0 HG SER A 16 0.529 -2.068 10.804 1.00 0.00 H new ATOM 254 N CYS A 17 2.083 -3.448 6.381 1.00 0.00 N ATOM 255 CA CYS A 17 2.451 -4.430 5.373 1.00 0.00 C ATOM 256 C CYS A 17 3.729 -5.182 5.719 1.00 0.00 C ATOM 257 O CYS A 17 4.489 -4.798 6.609 1.00 0.00 O ATOM 258 CB CYS A 17 2.630 -3.719 4.034 1.00 0.00 C ATOM 259 SG CYS A 17 3.155 -4.771 2.656 1.00 0.00 S ATOM 0 H CYS A 17 2.842 -3.147 6.992 1.00 0.00 H new ATOM 0 HA CYS A 17 1.649 -5.167 5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.687 -3.243 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.364 -2.923 4.160 1.00 0.00 H new ATOM 264 N ARG A 18 3.913 -6.283 5.011 1.00 0.00 N ATOM 265 CA ARG A 18 5.084 -7.136 5.120 1.00 0.00 C ATOM 266 C ARG A 18 5.577 -7.440 3.709 1.00 0.00 C ATOM 267 O ARG A 18 6.779 -7.460 3.446 1.00 0.00 O ATOM 268 CB ARG A 18 4.754 -8.434 5.862 1.00 0.00 C ATOM 269 CG ARG A 18 4.499 -8.236 7.345 1.00 0.00 C ATOM 270 CD ARG A 18 5.745 -7.744 8.063 1.00 0.00 C ATOM 271 NE ARG A 18 5.464 -7.372 9.448 1.00 0.00 N ATOM 272 CZ ARG A 18 6.171 -7.801 10.494 1.00 0.00 C ATOM 273 NH1 ARG A 18 7.225 -8.593 10.309 1.00 0.00 N ATOM 274 NH2 ARG A 18 5.828 -7.435 11.724 1.00 0.00 N ATOM 0 H ARG A 18 3.234 -6.617 4.327 1.00 0.00 H new ATOM 0 HA ARG A 18 5.859 -6.626 5.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.874 -8.889 5.408 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.578 -9.136 5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.690 -7.518 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.170 -9.176 7.788 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.507 -8.523 8.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.155 -6.885 7.532 1.00 0.00 H new ATOM 0 HE ARG A 18 4.679 -6.746 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.493 -8.873 9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.764 -8.920 11.111 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.023 -6.825 11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.369 -7.764 12.524 1.00 0.00 H new ATOM 288 N ASP A 19 4.615 -7.624 2.809 1.00 0.00 N ATOM 289 CA ASP A 19 4.868 -7.913 1.402 1.00 0.00 C ATOM 290 C ASP A 19 3.759 -7.282 0.569 1.00 0.00 C ATOM 291 O ASP A 19 2.586 -7.291 0.968 1.00 0.00 O ATOM 292 CB ASP A 19 4.914 -9.423 1.148 1.00 0.00 C ATOM 293 CG ASP A 19 5.315 -9.759 -0.279 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.451 -9.676 -1.180 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.488 -10.105 -0.502 1.00 0.00 O ATOM 0 H ASP A 19 3.623 -7.576 3.041 1.00 0.00 H new ATOM 0 HA ASP A 19 5.836 -7.498 1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.620 -9.883 1.839 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.935 -9.854 1.358 1.00 0.00 H new ATOM 300 N ASP A 20 4.131 -6.744 -0.584 1.00 0.00 N ATOM 301 CA ASP A 20 3.193 -6.069 -1.477 1.00 0.00 C ATOM 302 C ASP A 20 2.004 -6.954 -1.829 1.00 0.00 C ATOM 303 O ASP A 20 0.880 -6.475 -1.984 1.00 0.00 O ATOM 304 CB ASP A 20 3.883 -5.665 -2.779 1.00 0.00 C ATOM 305 CG ASP A 20 5.263 -5.072 -2.568 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.173 -5.813 -2.145 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.430 -3.858 -2.807 1.00 0.00 O ATOM 0 H ASP A 20 5.091 -6.762 -0.929 1.00 0.00 H new ATOM 0 HA ASP A 20 2.838 -5.187 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.966 -6.539 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.260 -4.940 -3.303 1.00 0.00 H new ATOM 312 N SER A 21 2.271 -8.247 -1.948 1.00 0.00 N ATOM 313 CA SER A 21 1.264 -9.236 -2.320 1.00 0.00 C ATOM 314 C SER A 21 0.083 -9.303 -1.350 1.00 0.00 C ATOM 315 O SER A 21 -1.003 -9.729 -1.738 1.00 0.00 O ATOM 316 CB SER A 21 1.919 -10.612 -2.437 1.00 0.00 C ATOM 317 OG SER A 21 3.116 -10.533 -3.196 1.00 0.00 O ATOM 0 H SER A 21 3.197 -8.644 -1.789 1.00 0.00 H new ATOM 0 HA SER A 21 0.855 -8.921 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.137 -11.002 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.228 -11.311 -2.909 1.00 0.00 H new ATOM 0 HG SER A 21 3.872 -10.362 -2.597 1.00 0.00 H new ATOM 323 N GLU A 22 0.274 -8.888 -0.103 1.00 0.00 N ATOM 324 CA GLU A 22 -0.822 -8.938 0.863 1.00 0.00 C ATOM 325 C GLU A 22 -1.660 -7.664 0.816 1.00 0.00 C ATOM 326 O GLU A 22 -2.752 -7.610 1.381 1.00 0.00 O ATOM 327 CB GLU A 22 -0.314 -9.123 2.291 1.00 0.00 C ATOM 328 CG GLU A 22 0.983 -9.897 2.429 1.00 0.00 C ATOM 329 CD GLU A 22 1.683 -9.545 3.725 1.00 0.00 C ATOM 330 OE1 GLU A 22 2.307 -8.462 3.789 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.557 -10.302 4.703 1.00 0.00 O ATOM 0 H GLU A 22 1.154 -8.521 0.259 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.433 -9.796 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.179 -8.139 2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.084 -9.634 2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.778 -10.967 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.636 -9.674 1.585 1.00 0.00 H new ATOM 338 N CYS A 23 -1.157 -6.643 0.136 1.00 0.00 N ATOM 339 CA CYS A 23 -1.861 -5.373 0.063 1.00 0.00 C ATOM 340 C CYS A 23 -2.654 -5.252 -1.225 1.00 0.00 C ATOM 341 O CYS A 23 -2.180 -5.631 -2.296 1.00 0.00 O ATOM 342 CB CYS A 23 -0.877 -4.207 0.162 1.00 0.00 C ATOM 343 SG CYS A 23 -0.054 -4.064 1.780 1.00 0.00 S ATOM 0 H CYS A 23 -0.271 -6.669 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.554 -5.337 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.117 -4.320 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.408 -3.278 -0.047 1.00 0.00 H new ATOM 348 N ILE A 24 -3.864 -4.724 -1.100 1.00 0.00 N ATOM 349 CA ILE A 24 -4.757 -4.509 -2.239 1.00 0.00 C ATOM 350 C ILE A 24 -4.075 -3.708 -3.349 1.00 0.00 C ATOM 351 O ILE A 24 -4.269 -3.970 -4.534 1.00 0.00 O ATOM 352 CB ILE A 24 -6.036 -3.771 -1.782 1.00 0.00 C ATOM 353 CG1 ILE A 24 -6.944 -3.441 -2.970 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.690 -2.509 -1.003 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.219 -2.732 -2.572 1.00 0.00 C ATOM 0 H ILE A 24 -4.258 -4.431 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.019 -5.489 -2.638 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.582 -4.442 -1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.395 -2.817 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.198 -4.364 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.608 -2.009 -0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.106 -2.774 -0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.108 -1.839 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.815 -2.528 -3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.789 -3.363 -1.890 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.974 -1.792 -2.077 1.00 0.00 H new ATOM 367 N THR A 25 -3.272 -2.741 -2.945 1.00 0.00 N ATOM 368 CA THR A 25 -2.558 -1.881 -3.876 1.00 0.00 C ATOM 369 C THR A 25 -1.346 -2.573 -4.503 1.00 0.00 C ATOM 370 O THR A 25 -0.799 -2.091 -5.495 1.00 0.00 O ATOM 371 CB THR A 25 -2.087 -0.613 -3.150 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.420 -0.715 -1.754 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.731 0.628 -3.749 1.00 0.00 C ATOM 0 H THR A 25 -3.095 -2.528 -1.963 1.00 0.00 H new ATOM 0 HA THR A 25 -3.252 -1.633 -4.679 1.00 0.00 H new ATOM 0 HB THR A 25 -1.007 -0.522 -3.266 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.840 -0.120 -1.235 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.381 1.513 -3.217 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.460 0.707 -4.802 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.815 0.555 -3.658 1.00 0.00 H new ATOM 381 N ARG A 26 -0.938 -3.702 -3.915 1.00 0.00 N ATOM 382 CA ARG A 26 0.223 -4.460 -4.391 1.00 0.00 C ATOM 383 C ARG A 26 1.486 -3.607 -4.301 1.00 0.00 C ATOM 384 O ARG A 26 2.430 -3.783 -5.067 1.00 0.00 O ATOM 385 CB ARG A 26 0.008 -4.957 -5.827 1.00 0.00 C ATOM 386 CG ARG A 26 0.857 -6.167 -6.180 1.00 0.00 C ATOM 387 CD ARG A 26 0.348 -7.414 -5.480 1.00 0.00 C ATOM 388 NE ARG A 26 1.390 -8.432 -5.323 1.00 0.00 N ATOM 389 CZ ARG A 26 1.530 -9.492 -6.119 1.00 0.00 C ATOM 390 NH1 ARG A 26 0.764 -9.625 -7.198 1.00 0.00 N ATOM 391 NH2 ARG A 26 2.439 -10.420 -5.832 1.00 0.00 N ATOM 0 H ARG A 26 -1.398 -4.113 -3.103 1.00 0.00 H new ATOM 0 HA ARG A 26 0.345 -5.333 -3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.044 -5.208 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.235 -4.148 -6.521 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.845 -6.321 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.893 -5.984 -5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.042 -7.143 -4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.482 -7.833 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 26 2.052 -8.322 -4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.066 -8.914 -7.419 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.874 -10.438 -7.805 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.027 -10.319 -5.004 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.548 -11.232 -6.439 1.00 0.00 H new ATOM 405 N LEU A 27 1.483 -2.683 -3.354 1.00 0.00 N ATOM 406 CA LEU A 27 2.613 -1.801 -3.135 1.00 0.00 C ATOM 407 C LEU A 27 2.901 -1.713 -1.646 1.00 0.00 C ATOM 408 O LEU A 27 2.157 -1.082 -0.895 1.00 0.00 O ATOM 409 CB LEU A 27 2.324 -0.407 -3.697 1.00 0.00 C ATOM 410 CG LEU A 27 3.503 0.570 -3.663 1.00 0.00 C ATOM 411 CD1 LEU A 27 4.575 0.165 -4.665 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.023 1.985 -3.940 1.00 0.00 C ATOM 0 H LEU A 27 0.700 -2.525 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 27 3.484 -2.204 -3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.990 -0.512 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.497 0.028 -3.137 1.00 0.00 H new ATOM 0 HG LEU A 27 3.944 0.539 -2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.401 0.875 -4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.941 -0.833 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.152 0.163 -5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.871 2.669 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.556 2.025 -4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.297 2.278 -3.182 1.00 0.00 H new ATOM 424 N CYS A 28 3.962 -2.367 -1.220 1.00 0.00 N ATOM 425 CA CYS A 28 4.352 -2.369 0.174 1.00 0.00 C ATOM 426 C CYS A 28 5.306 -1.201 0.438 1.00 0.00 C ATOM 427 O CYS A 28 6.478 -1.384 0.779 1.00 0.00 O ATOM 428 CB CYS A 28 4.990 -3.718 0.516 1.00 0.00 C ATOM 429 SG CYS A 28 5.036 -4.106 2.290 1.00 0.00 S ATOM 0 H CYS A 28 4.576 -2.910 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 28 3.481 -2.237 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.441 -4.506 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.009 -3.732 0.128 1.00 0.00 H new ATOM 434 N ARG A 29 4.769 0.009 0.300 1.00 0.00 N ATOM 435 CA ARG A 29 5.546 1.232 0.472 1.00 0.00 C ATOM 436 C ARG A 29 5.647 1.605 1.939 1.00 0.00 C ATOM 437 O ARG A 29 4.632 1.691 2.632 1.00 0.00 O ATOM 438 CB ARG A 29 4.910 2.385 -0.310 1.00 0.00 C ATOM 439 CG ARG A 29 5.928 3.280 -0.998 1.00 0.00 C ATOM 440 CD ARG A 29 6.743 2.502 -2.021 1.00 0.00 C ATOM 441 NE ARG A 29 8.083 3.061 -2.192 1.00 0.00 N ATOM 442 CZ ARG A 29 8.715 3.149 -3.361 1.00 0.00 C ATOM 443 NH1 ARG A 29 8.127 2.739 -4.478 1.00 0.00 N ATOM 444 NH2 ARG A 29 9.933 3.662 -3.409 1.00 0.00 N ATOM 0 H ARG A 29 3.789 0.168 0.067 1.00 0.00 H new ATOM 0 HA ARG A 29 6.549 1.049 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.232 1.976 -1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.308 2.988 0.370 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.415 4.107 -1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.594 3.716 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.822 1.461 -1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.223 2.507 -2.979 1.00 0.00 H new ATOM 0 HE ARG A 29 8.565 3.406 -1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.184 2.353 -4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.619 2.810 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.383 3.988 -2.554 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.422 3.732 -4.301 1.00 0.00 H new ATOM 458 N LYS A 30 6.879 1.822 2.402 1.00 0.00 N ATOM 459 CA LYS A 30 7.140 2.186 3.793 1.00 0.00 C ATOM 460 C LYS A 30 6.605 1.101 4.722 1.00 0.00 C ATOM 461 O LYS A 30 6.150 1.373 5.831 1.00 0.00 O ATOM 462 CB LYS A 30 6.551 3.577 4.113 1.00 0.00 C ATOM 463 CG LYS A 30 7.370 4.715 3.498 1.00 0.00 C ATOM 464 CD LYS A 30 6.647 6.062 3.518 1.00 0.00 C ATOM 465 CE LYS A 30 7.544 7.171 2.963 1.00 0.00 C ATOM 466 NZ LYS A 30 6.802 8.436 2.687 1.00 0.00 N ATOM 0 H LYS A 30 7.718 1.751 1.827 1.00 0.00 H new ATOM 0 HA LYS A 30 8.216 2.256 3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.527 3.629 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.506 3.709 5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.312 4.808 4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.618 4.459 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.733 5.998 2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.350 6.305 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.345 7.373 3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.015 6.824 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.460 9.150 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.054 8.254 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.374 8.787 3.568 1.00 0.00 H new ATOM 480 N ARG A 31 6.675 -0.143 4.227 1.00 0.00 N ATOM 481 CA ARG A 31 6.217 -1.319 4.958 1.00 0.00 C ATOM 482 C ARG A 31 4.722 -1.214 5.268 1.00 0.00 C ATOM 483 O ARG A 31 4.232 -1.748 6.267 1.00 0.00 O ATOM 484 CB ARG A 31 7.053 -1.515 6.230 1.00 0.00 C ATOM 485 CG ARG A 31 7.158 -2.965 6.690 1.00 0.00 C ATOM 486 CD ARG A 31 7.393 -3.918 5.525 1.00 0.00 C ATOM 487 NE ARG A 31 8.673 -3.682 4.851 1.00 0.00 N ATOM 488 CZ ARG A 31 8.965 -4.141 3.629 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.074 -4.860 2.954 1.00 0.00 N ATOM 490 NH2 ARG A 31 10.152 -3.888 3.086 1.00 0.00 N ATOM 0 H ARG A 31 7.053 -0.356 3.304 1.00 0.00 H new ATOM 0 HA ARG A 31 6.356 -2.201 4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.057 -1.127 6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.617 -0.921 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.974 -3.060 7.406 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.243 -3.247 7.210 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.363 -4.945 5.889 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.582 -3.811 4.804 1.00 0.00 H new ATOM 0 HE ARG A 31 9.382 -3.137 5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.164 -5.063 3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.300 -5.208 2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.843 -3.343 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.372 -4.239 2.154 1.00 0.00 H new ATOM 504 N ARG A 32 4.006 -0.518 4.389 1.00 0.00 N ATOM 505 CA ARG A 32 2.570 -0.342 4.517 1.00 0.00 C ATOM 506 C ARG A 32 1.925 -0.552 3.157 1.00 0.00 C ATOM 507 O ARG A 32 2.621 -0.717 2.160 1.00 0.00 O ATOM 508 CB ARG A 32 2.224 1.046 5.060 1.00 0.00 C ATOM 509 CG ARG A 32 2.187 1.115 6.576 1.00 0.00 C ATOM 510 CD ARG A 32 1.335 2.277 7.054 1.00 0.00 C ATOM 511 NE ARG A 32 0.809 2.051 8.402 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.492 2.027 8.700 1.00 0.00 C ATOM 513 NH1 ARG A 32 -1.400 2.232 7.753 1.00 0.00 N ATOM 514 NH2 ARG A 32 -0.885 1.797 9.948 1.00 0.00 N ATOM 0 H ARG A 32 4.408 -0.062 3.570 1.00 0.00 H new ATOM 0 HA ARG A 32 2.187 -1.075 5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.956 1.764 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.253 1.349 4.667 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.790 0.182 6.975 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.201 1.221 6.962 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.929 3.191 7.045 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.507 2.429 6.362 1.00 0.00 H new ATOM 0 HE ARG A 32 1.477 1.903 9.159 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.105 2.409 6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.393 2.213 7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.192 1.639 10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.879 1.779 10.174 1.00 0.00 H new ATOM 528 N CYS A 33 0.607 -0.542 3.114 1.00 0.00 N ATOM 529 CA CYS A 33 -0.118 -0.751 1.864 1.00 0.00 C ATOM 530 C CYS A 33 -0.329 0.556 1.114 1.00 0.00 C ATOM 531 O CYS A 33 -1.204 0.668 0.250 1.00 0.00 O ATOM 532 CB CYS A 33 -1.461 -1.379 2.153 1.00 0.00 C ATOM 533 SG CYS A 33 -1.391 -3.039 2.914 1.00 0.00 S ATOM 0 H CYS A 33 0.011 -0.392 3.928 1.00 0.00 H new ATOM 0 HA CYS A 33 0.481 -1.412 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.020 -0.716 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.022 -1.447 1.221 1.00 0.00 H new