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 92:sc= 2.34 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0516 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.769 -6.856 2.484 1.00 0.00 N ATOM 170 CA ARG A 11 -4.553 -5.713 3.355 1.00 0.00 C ATOM 171 C ARG A 11 -4.938 -4.423 2.647 1.00 0.00 C ATOM 172 O ARG A 11 -4.461 -4.147 1.544 1.00 0.00 O ATOM 173 CB ARG A 11 -3.089 -5.638 3.798 1.00 0.00 C ATOM 174 CG ARG A 11 -2.793 -6.366 5.099 1.00 0.00 C ATOM 175 CD ARG A 11 -2.416 -7.824 4.869 1.00 0.00 C ATOM 176 NE ARG A 11 -3.578 -8.660 4.558 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.517 -9.982 4.391 1.00 0.00 C ATOM 178 NH1 ARG A 11 -2.365 -10.620 4.536 1.00 0.00 N ATOM 179 NH2 ARG A 11 -4.613 -10.669 4.080 1.00 0.00 N ATOM 0 HA ARG A 11 -5.183 -5.839 4.236 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.461 -6.055 3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.808 -4.591 3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.980 -5.860 5.620 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.667 -6.316 5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.698 -7.886 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.920 -8.213 5.758 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.486 -8.205 4.464 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.521 -10.100 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.322 -11.631 4.408 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.504 -10.185 3.968 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.562 -11.680 3.953 1.00 0.00 H new ATOM 193 N PRO A 12 -5.827 -3.629 3.257 1.00 0.00 N ATOM 194 CA PRO A 12 -6.256 -2.348 2.694 1.00 0.00 C ATOM 195 C PRO A 12 -5.098 -1.358 2.643 1.00 0.00 C ATOM 196 O PRO A 12 -4.090 -1.548 3.319 1.00 0.00 O ATOM 197 CB PRO A 12 -7.337 -1.859 3.669 1.00 0.00 C ATOM 198 CG PRO A 12 -7.724 -3.062 4.463 1.00 0.00 C ATOM 199 CD PRO A 12 -6.495 -3.919 4.534 1.00 0.00 C ATOM 0 HA PRO A 12 -6.618 -2.444 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.956 -1.068 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.193 -1.449 3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.062 -2.780 5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.546 -3.596 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.868 -3.659 5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.743 -4.976 4.631 1.00 0.00 H new ATOM 207 N ILE A 13 -5.242 -0.302 1.852 1.00 0.00 N ATOM 208 CA ILE A 13 -4.185 0.700 1.727 1.00 0.00 C ATOM 209 C ILE A 13 -3.923 1.367 3.068 1.00 0.00 C ATOM 210 O ILE A 13 -2.785 1.656 3.425 1.00 0.00 O ATOM 211 CB ILE A 13 -4.525 1.762 0.652 1.00 0.00 C ATOM 212 CG1 ILE A 13 -5.325 2.940 1.227 1.00 0.00 C ATOM 213 CG2 ILE A 13 -5.309 1.106 -0.471 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.528 4.075 0.246 1.00 0.00 C ATOM 0 H ILE A 13 -6.073 -0.116 1.290 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.280 0.184 1.406 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.585 2.165 0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.299 2.579 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.810 3.321 2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.550 1.851 -1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.710 0.313 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.231 0.683 -0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.101 4.870 0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.559 4.463 -0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.071 3.710 -0.626 1.00 0.00 H new ATOM 226 N GLY A 14 -4.988 1.575 3.814 1.00 0.00 N ATOM 227 CA GLY A 14 -4.873 2.189 5.121 1.00 0.00 C ATOM 228 C GLY A 14 -4.502 1.185 6.195 1.00 0.00 C ATOM 229 O GLY A 14 -5.121 1.150 7.258 1.00 0.00 O ATOM 0 H GLY A 14 -5.939 1.329 3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.120 2.976 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.819 2.665 5.382 1.00 0.00 H new ATOM 233 N ALA A 15 -3.498 0.359 5.916 1.00 0.00 N ATOM 234 CA ALA A 15 -3.058 -0.645 6.877 1.00 0.00 C ATOM 235 C ALA A 15 -1.567 -0.924 6.755 1.00 0.00 C ATOM 236 O ALA A 15 -0.872 -0.327 5.927 1.00 0.00 O ATOM 237 CB ALA A 15 -3.841 -1.934 6.695 1.00 0.00 C ATOM 0 H ALA A 15 -2.978 0.365 5.039 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.247 -0.247 7.874 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.500 -2.673 7.420 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.903 -1.739 6.847 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.683 -2.316 5.686 1.00 0.00 H new ATOM 243 N SER A 16 -1.084 -1.835 7.591 1.00 0.00 N ATOM 244 CA SER A 16 0.316 -2.216 7.589 1.00 0.00 C ATOM 245 C SER A 16 0.588 -3.228 6.482 1.00 0.00 C ATOM 246 O SER A 16 -0.336 -3.857 5.967 1.00 0.00 O ATOM 247 CB SER A 16 0.710 -2.793 8.947 1.00 0.00 C ATOM 248 OG SER A 16 0.469 -1.855 9.984 1.00 0.00 O ATOM 0 H SER A 16 -1.650 -2.325 8.283 1.00 0.00 H new ATOM 0 HA SER A 16 0.919 -1.327 7.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.144 -3.705 9.137 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.765 -3.068 8.938 1.00 0.00 H new ATOM 0 HG SER A 16 0.727 -2.246 10.845 1.00 0.00 H new ATOM 254 N CYS A 17 1.854 -3.393 6.132 1.00 0.00 N ATOM 255 CA CYS A 17 2.228 -4.306 5.069 1.00 0.00 C ATOM 256 C CYS A 17 3.273 -5.328 5.519 1.00 0.00 C ATOM 257 O CYS A 17 3.928 -5.180 6.557 1.00 0.00 O ATOM 258 CB CYS A 17 2.778 -3.506 3.886 1.00 0.00 C ATOM 259 SG CYS A 17 3.229 -4.508 2.440 1.00 0.00 S ATOM 0 H CYS A 17 2.637 -2.907 6.569 1.00 0.00 H new ATOM 0 HA CYS A 17 1.334 -4.858 4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.032 -2.771 3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.657 -2.952 4.216 1.00 0.00 H new ATOM 264 N ARG A 18 3.394 -6.369 4.717 1.00 0.00 N ATOM 265 CA ARG A 18 4.350 -7.448 4.925 1.00 0.00 C ATOM 266 C ARG A 18 5.045 -7.744 3.589 1.00 0.00 C ATOM 267 O ARG A 18 6.235 -8.052 3.541 1.00 0.00 O ATOM 268 CB ARG A 18 3.623 -8.691 5.471 1.00 0.00 C ATOM 269 CG ARG A 18 4.441 -9.980 5.462 1.00 0.00 C ATOM 270 CD ARG A 18 5.681 -9.890 6.342 1.00 0.00 C ATOM 271 NE ARG A 18 6.866 -9.532 5.565 1.00 0.00 N ATOM 272 CZ ARG A 18 8.112 -9.865 5.884 1.00 0.00 C ATOM 273 NH1 ARG A 18 8.361 -10.560 6.990 1.00 0.00 N ATOM 274 NH2 ARG A 18 9.112 -9.501 5.087 1.00 0.00 N ATOM 0 H ARG A 18 2.819 -6.494 3.884 1.00 0.00 H new ATOM 0 HA ARG A 18 5.103 -7.159 5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.308 -8.487 6.494 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.718 -8.850 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.816 -10.805 5.803 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.741 -10.209 4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.520 -9.148 7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.846 -10.846 6.839 1.00 0.00 H new ATOM 0 HE ARG A 18 6.726 -8.986 4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.593 -10.841 7.600 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.320 -10.812 7.229 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.920 -8.970 4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.071 -9.753 5.325 1.00 0.00 H new ATOM 288 N ASP A 19 4.287 -7.595 2.515 1.00 0.00 N ATOM 289 CA ASP A 19 4.760 -7.823 1.155 1.00 0.00 C ATOM 290 C ASP A 19 3.789 -7.118 0.224 1.00 0.00 C ATOM 291 O ASP A 19 2.659 -6.859 0.634 1.00 0.00 O ATOM 292 CB ASP A 19 4.807 -9.326 0.840 1.00 0.00 C ATOM 293 CG ASP A 19 5.260 -9.627 -0.578 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.401 -9.644 -1.490 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.463 -9.855 -0.780 1.00 0.00 O ATOM 0 H ASP A 19 3.309 -7.308 2.562 1.00 0.00 H new ATOM 0 HA ASP A 19 5.771 -7.435 1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.482 -9.817 1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.817 -9.754 0.997 1.00 0.00 H new ATOM 300 N ASP A 20 4.192 -6.795 -0.998 1.00 0.00 N ATOM 301 CA ASP A 20 3.282 -6.110 -1.916 1.00 0.00 C ATOM 302 C ASP A 20 1.994 -6.907 -2.067 1.00 0.00 C ATOM 303 O ASP A 20 0.898 -6.346 -2.036 1.00 0.00 O ATOM 304 CB ASP A 20 3.893 -5.913 -3.303 1.00 0.00 C ATOM 305 CG ASP A 20 5.190 -5.141 -3.281 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.150 -3.928 -2.980 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.242 -5.743 -3.573 1.00 0.00 O ATOM 0 H ASP A 20 5.120 -6.989 -1.374 1.00 0.00 H new ATOM 0 HA ASP A 20 3.082 -5.129 -1.485 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.067 -6.888 -3.758 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.177 -5.389 -3.936 1.00 0.00 H new ATOM 312 N SER A 21 2.143 -8.227 -2.181 1.00 0.00 N ATOM 313 CA SER A 21 1.012 -9.135 -2.351 1.00 0.00 C ATOM 314 C SER A 21 0.054 -9.053 -1.170 1.00 0.00 C ATOM 315 O SER A 21 -1.132 -9.347 -1.302 1.00 0.00 O ATOM 316 CB SER A 21 1.518 -10.567 -2.517 1.00 0.00 C ATOM 317 OG SER A 21 2.763 -10.580 -3.197 1.00 0.00 O ATOM 0 H SER A 21 3.049 -8.694 -2.158 1.00 0.00 H new ATOM 0 HA SER A 21 0.467 -8.836 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.627 -11.036 -1.539 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.787 -11.155 -3.073 1.00 0.00 H new ATOM 0 HG SER A 21 3.493 -10.558 -2.543 1.00 0.00 H new ATOM 323 N GLU A 22 0.579 -8.655 -0.018 1.00 0.00 N ATOM 324 CA GLU A 22 -0.234 -8.516 1.175 1.00 0.00 C ATOM 325 C GLU A 22 -1.208 -7.366 0.995 1.00 0.00 C ATOM 326 O GLU A 22 -2.351 -7.430 1.441 1.00 0.00 O ATOM 327 CB GLU A 22 0.647 -8.259 2.398 1.00 0.00 C ATOM 328 CG GLU A 22 1.361 -9.496 2.907 1.00 0.00 C ATOM 329 CD GLU A 22 0.509 -10.282 3.874 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.155 -9.726 4.937 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.174 -11.441 3.572 1.00 0.00 O ATOM 0 H GLU A 22 1.564 -8.424 0.112 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.786 -9.442 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.388 -7.500 2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.031 -7.851 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.632 -10.131 2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.290 -9.203 3.397 1.00 0.00 H new ATOM 338 N CYS A 23 -0.760 -6.327 0.301 1.00 0.00 N ATOM 339 CA CYS A 23 -1.589 -5.159 0.071 1.00 0.00 C ATOM 340 C CYS A 23 -2.503 -5.381 -1.125 1.00 0.00 C ATOM 341 O CYS A 23 -2.102 -5.971 -2.128 1.00 0.00 O ATOM 342 CB CYS A 23 -0.727 -3.918 -0.162 1.00 0.00 C ATOM 343 SG CYS A 23 0.350 -3.483 1.240 1.00 0.00 S ATOM 0 H CYS A 23 0.172 -6.273 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.199 -5.000 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.108 -4.080 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.379 -3.072 -0.381 1.00 0.00 H new ATOM 348 N ILE A 24 -3.728 -4.892 -1.001 1.00 0.00 N ATOM 349 CA ILE A 24 -4.742 -5.013 -2.042 1.00 0.00 C ATOM 350 C ILE A 24 -4.255 -4.504 -3.403 1.00 0.00 C ATOM 351 O ILE A 24 -4.527 -5.111 -4.438 1.00 0.00 O ATOM 352 CB ILE A 24 -6.017 -4.238 -1.629 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.059 -4.267 -2.753 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.678 -2.804 -1.234 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.275 -3.408 -2.478 1.00 0.00 C ATOM 0 H ILE A 24 -4.050 -4.396 -0.170 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.962 -6.075 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.447 -4.732 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.591 -3.933 -3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.381 -5.296 -2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.590 -2.280 -0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.985 -2.812 -0.392 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.216 -2.293 -2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.968 -3.479 -3.317 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.768 -3.755 -1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.966 -2.371 -2.349 1.00 0.00 H new ATOM 367 N THR A 25 -3.532 -3.398 -3.390 1.00 0.00 N ATOM 368 CA THR A 25 -3.030 -2.792 -4.617 1.00 0.00 C ATOM 369 C THR A 25 -1.613 -3.249 -4.977 1.00 0.00 C ATOM 370 O THR A 25 -1.007 -2.707 -5.901 1.00 0.00 O ATOM 371 CB THR A 25 -3.049 -1.261 -4.489 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.344 -0.900 -3.130 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.087 -0.653 -5.418 1.00 0.00 C ATOM 0 H THR A 25 -3.277 -2.897 -2.539 1.00 0.00 H new ATOM 0 HA THR A 25 -3.691 -3.120 -5.419 1.00 0.00 H new ATOM 0 HB THR A 25 -2.069 -0.875 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.355 0.076 -3.046 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.082 0.432 -5.309 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.851 -0.916 -6.449 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.074 -1.038 -5.163 1.00 0.00 H new ATOM 381 N ARG A 26 -1.104 -4.251 -4.254 1.00 0.00 N ATOM 382 CA ARG A 26 0.249 -4.780 -4.484 1.00 0.00 C ATOM 383 C ARG A 26 1.285 -3.656 -4.473 1.00 0.00 C ATOM 384 O ARG A 26 2.059 -3.487 -5.414 1.00 0.00 O ATOM 385 CB ARG A 26 0.313 -5.561 -5.805 1.00 0.00 C ATOM 386 CG ARG A 26 1.583 -6.388 -5.961 1.00 0.00 C ATOM 387 CD ARG A 26 1.284 -7.876 -6.062 1.00 0.00 C ATOM 388 NE ARG A 26 2.331 -8.698 -5.441 1.00 0.00 N ATOM 389 CZ ARG A 26 3.583 -8.832 -5.902 1.00 0.00 C ATOM 390 NH1 ARG A 26 3.973 -8.212 -7.015 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.444 -9.600 -5.244 1.00 0.00 N ATOM 0 H ARG A 26 -1.610 -4.716 -3.500 1.00 0.00 H new ATOM 0 HA ARG A 26 0.483 -5.466 -3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.552 -6.222 -5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.241 -4.860 -6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.119 -6.064 -6.853 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.240 -6.207 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.328 -8.086 -5.582 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.182 -8.153 -7.111 1.00 0.00 H new ATOM 0 HE ARG A 26 2.086 -9.207 -4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.316 -7.625 -7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.929 -8.324 -7.353 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.151 -10.083 -4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.398 -9.707 -5.588 1.00 0.00 H new ATOM 405 N LEU A 27 1.287 -2.885 -3.397 1.00 0.00 N ATOM 406 CA LEU A 27 2.222 -1.783 -3.253 1.00 0.00 C ATOM 407 C LEU A 27 2.642 -1.628 -1.802 1.00 0.00 C ATOM 408 O LEU A 27 1.964 -0.971 -1.008 1.00 0.00 O ATOM 409 CB LEU A 27 1.615 -0.479 -3.773 1.00 0.00 C ATOM 410 CG LEU A 27 2.262 0.060 -5.049 1.00 0.00 C ATOM 411 CD1 LEU A 27 1.469 1.238 -5.600 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.708 0.463 -4.785 1.00 0.00 C ATOM 0 H LEU A 27 0.650 -3.003 -2.610 1.00 0.00 H new ATOM 0 HA LEU A 27 3.105 -2.009 -3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.553 -0.637 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.693 0.279 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 27 2.256 -0.733 -5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.947 1.606 -6.508 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.453 0.917 -5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.439 2.035 -4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.153 0.844 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.736 1.238 -4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.271 -0.405 -4.442 1.00 0.00 H new ATOM 424 N CYS A 28 3.748 -2.257 -1.464 1.00 0.00 N ATOM 425 CA CYS A 28 4.285 -2.202 -0.117 1.00 0.00 C ATOM 426 C CYS A 28 5.246 -1.024 -0.003 1.00 0.00 C ATOM 427 O CYS A 28 6.401 -1.106 -0.420 1.00 0.00 O ATOM 428 CB CYS A 28 4.989 -3.521 0.208 1.00 0.00 C ATOM 429 SG CYS A 28 5.107 -3.887 1.988 1.00 0.00 S ATOM 0 H CYS A 28 4.300 -2.820 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 28 3.478 -2.059 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.456 -4.335 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.994 -3.497 -0.214 1.00 0.00 H new ATOM 434 N ARG A 29 4.771 0.078 0.561 1.00 0.00 N ATOM 435 CA ARG A 29 5.590 1.272 0.678 1.00 0.00 C ATOM 436 C ARG A 29 5.845 1.645 2.134 1.00 0.00 C ATOM 437 O ARG A 29 4.911 1.887 2.897 1.00 0.00 O ATOM 438 CB ARG A 29 4.925 2.451 -0.041 1.00 0.00 C ATOM 439 CG ARG A 29 4.396 2.113 -1.427 1.00 0.00 C ATOM 440 CD ARG A 29 3.955 3.363 -2.173 1.00 0.00 C ATOM 441 NE ARG A 29 5.072 4.037 -2.841 1.00 0.00 N ATOM 442 CZ ARG A 29 5.552 5.231 -2.483 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.018 5.888 -1.462 1.00 0.00 N ATOM 444 NH2 ARG A 29 6.555 5.780 -3.160 1.00 0.00 N ATOM 0 H ARG A 29 3.829 0.168 0.942 1.00 0.00 H new ATOM 0 HA ARG A 29 6.549 1.050 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.101 2.819 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.646 3.264 -0.127 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.170 1.601 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.556 1.424 -1.339 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.201 3.094 -2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.483 4.053 -1.473 1.00 0.00 H new ATOM 0 HE ARG A 29 5.511 3.564 -3.630 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.237 5.482 -0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.388 6.799 -1.192 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.961 5.289 -3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.918 6.692 -2.883 1.00 0.00 H new ATOM 458 N LYS A 30 7.123 1.670 2.510 1.00 0.00 N ATOM 459 CA LYS A 30 7.541 2.053 3.858 1.00 0.00 C ATOM 460 C LYS A 30 6.912 1.165 4.932 1.00 0.00 C ATOM 461 O LYS A 30 6.526 1.650 5.999 1.00 0.00 O ATOM 462 CB LYS A 30 7.198 3.526 4.112 1.00 0.00 C ATOM 463 CG LYS A 30 7.929 4.489 3.186 1.00 0.00 C ATOM 464 CD LYS A 30 7.249 5.849 3.141 1.00 0.00 C ATOM 465 CE LYS A 30 8.045 6.842 2.306 1.00 0.00 C ATOM 466 NZ LYS A 30 7.232 8.029 1.925 1.00 0.00 N ATOM 0 H LYS A 30 7.896 1.426 1.891 1.00 0.00 H new ATOM 0 HA LYS A 30 8.620 1.915 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.124 3.666 3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.440 3.774 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.959 4.608 3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.969 4.068 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.247 5.743 2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.134 6.234 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.921 7.168 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.409 6.348 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.812 8.679 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.410 7.722 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.905 8.516 2.784 1.00 0.00 H new ATOM 480 N ARG A 31 6.806 -0.132 4.629 1.00 0.00 N ATOM 481 CA ARG A 31 6.246 -1.129 5.554 1.00 0.00 C ATOM 482 C ARG A 31 4.720 -0.995 5.685 1.00 0.00 C ATOM 483 O ARG A 31 4.083 -1.714 6.457 1.00 0.00 O ATOM 484 CB ARG A 31 6.935 -1.033 6.930 1.00 0.00 C ATOM 485 CG ARG A 31 6.482 -2.076 7.945 1.00 0.00 C ATOM 486 CD ARG A 31 6.944 -3.475 7.566 1.00 0.00 C ATOM 487 NE ARG A 31 6.056 -4.506 8.108 1.00 0.00 N ATOM 488 CZ ARG A 31 6.265 -5.157 9.255 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.347 -4.905 9.988 1.00 0.00 N ATOM 490 NH2 ARG A 31 5.385 -6.066 9.667 1.00 0.00 N ATOM 0 H ARG A 31 7.105 -0.523 3.736 1.00 0.00 H new ATOM 0 HA ARG A 31 6.443 -2.117 5.138 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.012 -1.127 6.789 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.753 -0.041 7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.873 -1.819 8.929 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.395 -2.061 8.020 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.983 -3.563 6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.957 -3.636 7.936 1.00 0.00 H new ATOM 0 HE ARG A 31 5.221 -4.743 7.573 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.025 -4.210 9.675 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.499 -5.407 10.863 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.555 -6.263 9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.540 -6.566 10.542 1.00 0.00 H new ATOM 504 N ARG A 32 4.129 -0.090 4.922 1.00 0.00 N ATOM 505 CA ARG A 32 2.684 0.102 4.958 1.00 0.00 C ATOM 506 C ARG A 32 2.107 -0.087 3.568 1.00 0.00 C ATOM 507 O ARG A 32 2.848 -0.186 2.589 1.00 0.00 O ATOM 508 CB ARG A 32 2.314 1.495 5.482 1.00 0.00 C ATOM 509 CG ARG A 32 2.437 1.644 6.991 1.00 0.00 C ATOM 510 CD ARG A 32 3.826 2.107 7.389 1.00 0.00 C ATOM 511 NE ARG A 32 3.997 2.176 8.842 1.00 0.00 N ATOM 512 CZ ARG A 32 5.182 2.289 9.442 1.00 0.00 C ATOM 513 NH1 ARG A 32 6.295 2.303 8.715 1.00 0.00 N ATOM 514 NH2 ARG A 32 5.255 2.376 10.767 1.00 0.00 N ATOM 0 H ARG A 32 4.623 0.522 4.272 1.00 0.00 H new ATOM 0 HA ARG A 32 2.264 -0.639 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.955 2.234 5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.289 1.722 5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.697 2.359 7.349 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.218 0.691 7.472 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.567 1.426 6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.016 3.089 6.957 1.00 0.00 H new ATOM 0 HE ARG A 32 3.163 2.135 9.427 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.242 2.227 7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.202 2.389 9.173 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.403 2.356 11.327 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.163 2.462 11.223 1.00 0.00 H new ATOM 528 N CYS A 33 0.795 -0.155 3.483 1.00 0.00 N ATOM 529 CA CYS A 33 0.140 -0.315 2.203 1.00 0.00 C ATOM 530 C CYS A 33 -0.129 1.050 1.595 1.00 0.00 C ATOM 531 O CYS A 33 -0.043 2.074 2.274 1.00 0.00 O ATOM 532 CB CYS A 33 -1.164 -1.093 2.354 1.00 0.00 C ATOM 533 SG CYS A 33 -0.939 -2.872 2.686 1.00 0.00 S ATOM 0 H CYS A 33 0.163 -0.102 4.282 1.00 0.00 H new ATOM 0 HA CYS A 33 0.796 -0.881 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.744 -0.654 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.751 -0.976 1.443 1.00 0.00 H new