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 87:sc= 1.22 USER MOD Single : A 25 THR OG1 : rot 139:sc= 1.34 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.923 -6.926 2.600 1.00 0.00 N ATOM 170 CA ARG A 11 -4.590 -5.830 3.491 1.00 0.00 C ATOM 171 C ARG A 11 -5.010 -4.513 2.840 1.00 0.00 C ATOM 172 O ARG A 11 -4.598 -4.209 1.717 1.00 0.00 O ATOM 173 CB ARG A 11 -3.095 -5.832 3.817 1.00 0.00 C ATOM 174 CG ARG A 11 -2.779 -6.266 5.241 1.00 0.00 C ATOM 175 CD ARG A 11 -3.502 -7.553 5.618 1.00 0.00 C ATOM 176 NE ARG A 11 -2.823 -8.750 5.112 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.454 -9.798 4.580 1.00 0.00 C ATOM 178 NH1 ARG A 11 -4.777 -9.782 4.437 1.00 0.00 N ATOM 179 NH2 ARG A 11 -2.760 -10.862 4.195 1.00 0.00 N ATOM 0 HA ARG A 11 -5.128 -5.950 4.432 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.582 -6.496 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.696 -4.831 3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.704 -6.410 5.346 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.064 -5.474 5.933 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.581 -7.616 6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.518 -7.523 5.225 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.805 -8.783 5.170 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.312 -8.966 4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.256 -10.585 4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.746 -10.877 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.241 -11.664 3.788 1.00 0.00 H new ATOM 193 N PRO A 12 -5.875 -3.742 3.524 1.00 0.00 N ATOM 194 CA PRO A 12 -6.379 -2.459 3.018 1.00 0.00 C ATOM 195 C PRO A 12 -5.274 -1.430 2.809 1.00 0.00 C ATOM 196 O PRO A 12 -4.207 -1.519 3.411 1.00 0.00 O ATOM 197 CB PRO A 12 -7.347 -1.987 4.110 1.00 0.00 C ATOM 198 CG PRO A 12 -7.662 -3.207 4.906 1.00 0.00 C ATOM 199 CD PRO A 12 -6.433 -4.065 4.844 1.00 0.00 C ATOM 0 HA PRO A 12 -6.844 -2.575 2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.893 -1.217 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.249 -1.555 3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.907 -2.949 5.936 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.525 -3.730 4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.734 -3.829 5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.675 -5.124 4.933 1.00 0.00 H new ATOM 207 N ILE A 13 -5.554 -0.443 1.967 1.00 0.00 N ATOM 208 CA ILE A 13 -4.593 0.607 1.636 1.00 0.00 C ATOM 209 C ILE A 13 -4.014 1.300 2.878 1.00 0.00 C ATOM 210 O ILE A 13 -2.796 1.368 3.049 1.00 0.00 O ATOM 211 CB ILE A 13 -5.236 1.655 0.689 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.282 2.822 0.433 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.565 2.161 1.237 1.00 0.00 C ATOM 214 CD1 ILE A 13 -3.357 2.590 -0.738 1.00 0.00 C ATOM 0 H ILE A 13 -6.452 -0.346 1.494 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.762 0.119 1.127 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.433 1.158 -0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.864 3.726 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.686 2.999 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.987 2.893 0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.256 1.325 1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.404 2.627 2.209 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.707 3.456 -0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.750 1.704 -0.552 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.946 2.443 -1.643 1.00 0.00 H new ATOM 226 N GLY A 14 -4.877 1.773 3.762 1.00 0.00 N ATOM 227 CA GLY A 14 -4.411 2.467 4.948 1.00 0.00 C ATOM 228 C GLY A 14 -3.955 1.533 6.053 1.00 0.00 C ATOM 229 O GLY A 14 -4.052 1.875 7.229 1.00 0.00 O ATOM 0 H GLY A 14 -5.891 1.690 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.586 3.124 4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.212 3.102 5.327 1.00 0.00 H new ATOM 233 N ALA A 15 -3.419 0.379 5.686 1.00 0.00 N ATOM 234 CA ALA A 15 -2.969 -0.587 6.681 1.00 0.00 C ATOM 235 C ALA A 15 -1.474 -0.846 6.581 1.00 0.00 C ATOM 236 O ALA A 15 -0.786 -0.281 5.724 1.00 0.00 O ATOM 237 CB ALA A 15 -3.730 -1.894 6.544 1.00 0.00 C ATOM 0 H ALA A 15 -3.285 0.089 4.717 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.172 -0.156 7.661 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.378 -2.600 7.296 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.795 -1.712 6.687 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.564 -2.309 5.550 1.00 0.00 H new ATOM 243 N SER A 16 -0.981 -1.698 7.473 1.00 0.00 N ATOM 244 CA SER A 16 0.423 -2.059 7.500 1.00 0.00 C ATOM 245 C SER A 16 0.697 -3.161 6.481 1.00 0.00 C ATOM 246 O SER A 16 -0.235 -3.790 5.981 1.00 0.00 O ATOM 247 CB SER A 16 0.821 -2.510 8.905 1.00 0.00 C ATOM 248 OG SER A 16 0.358 -1.587 9.880 1.00 0.00 O ATOM 0 H SER A 16 -1.543 -2.153 8.192 1.00 0.00 H new ATOM 0 HA SER A 16 1.022 -1.188 7.236 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.406 -3.498 9.106 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.905 -2.601 8.969 1.00 0.00 H new ATOM 0 HG SER A 16 0.621 -1.894 10.773 1.00 0.00 H new ATOM 254 N CYS A 17 1.964 -3.406 6.187 1.00 0.00 N ATOM 255 CA CYS A 17 2.317 -4.406 5.195 1.00 0.00 C ATOM 256 C CYS A 17 3.579 -5.179 5.564 1.00 0.00 C ATOM 257 O CYS A 17 4.353 -4.776 6.435 1.00 0.00 O ATOM 258 CB CYS A 17 2.520 -3.705 3.855 1.00 0.00 C ATOM 259 SG CYS A 17 3.149 -4.757 2.516 1.00 0.00 S ATOM 0 H CYS A 17 2.758 -2.931 6.617 1.00 0.00 H new ATOM 0 HA CYS A 17 1.505 -5.132 5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.569 -3.275 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.212 -2.876 3.999 1.00 0.00 H new ATOM 264 N ARG A 18 3.743 -6.304 4.887 1.00 0.00 N ATOM 265 CA ARG A 18 4.897 -7.188 5.044 1.00 0.00 C ATOM 266 C ARG A 18 5.429 -7.581 3.661 1.00 0.00 C ATOM 267 O ARG A 18 6.616 -7.849 3.491 1.00 0.00 O ATOM 268 CB ARG A 18 4.516 -8.450 5.826 1.00 0.00 C ATOM 269 CG ARG A 18 4.104 -8.185 7.265 1.00 0.00 C ATOM 270 CD ARG A 18 3.700 -9.469 7.972 1.00 0.00 C ATOM 271 NE ARG A 18 2.526 -10.090 7.358 1.00 0.00 N ATOM 272 CZ ARG A 18 1.676 -10.887 8.001 1.00 0.00 C ATOM 273 NH1 ARG A 18 1.870 -11.177 9.284 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.632 -11.396 7.358 1.00 0.00 N ATOM 0 H ARG A 18 3.068 -6.639 4.199 1.00 0.00 H new ATOM 0 HA ARG A 18 5.669 -6.657 5.602 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.696 -8.951 5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.362 -9.137 5.822 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.930 -7.717 7.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.272 -7.481 7.283 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.533 -10.171 7.951 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.490 -9.255 9.020 1.00 0.00 H new ATOM 0 HE ARG A 18 2.347 -9.899 6.372 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.673 -10.788 9.779 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.216 -11.788 9.773 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.483 -11.176 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.021 -12.007 7.849 1.00 0.00 H new ATOM 288 N ASP A 19 4.521 -7.600 2.686 1.00 0.00 N ATOM 289 CA ASP A 19 4.824 -7.940 1.298 1.00 0.00 C ATOM 290 C ASP A 19 3.778 -7.270 0.418 1.00 0.00 C ATOM 291 O ASP A 19 2.606 -7.213 0.803 1.00 0.00 O ATOM 292 CB ASP A 19 4.787 -9.460 1.088 1.00 0.00 C ATOM 293 CG ASP A 19 5.200 -9.872 -0.316 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.390 -9.703 -1.256 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.326 -10.380 -0.480 1.00 0.00 O ATOM 0 H ASP A 19 3.538 -7.376 2.842 1.00 0.00 H new ATOM 0 HA ASP A 19 5.825 -7.594 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.448 -9.938 1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.779 -9.825 1.287 1.00 0.00 H new ATOM 300 N ASP A 20 4.179 -6.764 -0.745 1.00 0.00 N ATOM 301 CA ASP A 20 3.246 -6.076 -1.642 1.00 0.00 C ATOM 302 C ASP A 20 2.031 -6.944 -1.957 1.00 0.00 C ATOM 303 O ASP A 20 0.909 -6.444 -2.069 1.00 0.00 O ATOM 304 CB ASP A 20 3.908 -5.693 -2.967 1.00 0.00 C ATOM 305 CG ASP A 20 5.237 -4.988 -2.791 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.237 -5.669 -2.495 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.277 -3.748 -2.940 1.00 0.00 O ATOM 0 H ASP A 20 5.138 -6.815 -1.090 1.00 0.00 H new ATOM 0 HA ASP A 20 2.934 -5.174 -1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.058 -6.593 -3.564 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.233 -5.047 -3.529 1.00 0.00 H new ATOM 312 N SER A 21 2.266 -8.245 -2.081 1.00 0.00 N ATOM 313 CA SER A 21 1.216 -9.205 -2.411 1.00 0.00 C ATOM 314 C SER A 21 0.117 -9.245 -1.355 1.00 0.00 C ATOM 315 O SER A 21 -1.030 -9.581 -1.658 1.00 0.00 O ATOM 316 CB SER A 21 1.824 -10.595 -2.588 1.00 0.00 C ATOM 317 OG SER A 21 2.997 -10.530 -3.379 1.00 0.00 O ATOM 0 H SER A 21 3.187 -8.665 -1.956 1.00 0.00 H new ATOM 0 HA SER A 21 0.755 -8.881 -3.344 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.060 -11.021 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.098 -11.258 -3.059 1.00 0.00 H new ATOM 0 HG SER A 21 3.768 -10.336 -2.806 1.00 0.00 H new ATOM 323 N GLU A 22 0.462 -8.895 -0.126 1.00 0.00 N ATOM 324 CA GLU A 22 -0.503 -8.893 0.959 1.00 0.00 C ATOM 325 C GLU A 22 -1.421 -7.685 0.866 1.00 0.00 C ATOM 326 O GLU A 22 -2.524 -7.688 1.413 1.00 0.00 O ATOM 327 CB GLU A 22 0.207 -8.875 2.310 1.00 0.00 C ATOM 328 CG GLU A 22 0.709 -10.231 2.762 1.00 0.00 C ATOM 329 CD GLU A 22 0.767 -10.333 4.268 1.00 0.00 C ATOM 330 OE1 GLU A 22 1.785 -9.930 4.860 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.221 -10.804 4.874 1.00 0.00 O ATOM 0 H GLU A 22 1.403 -8.609 0.144 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.097 -9.803 0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.050 -8.187 2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.477 -8.483 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.055 -11.010 2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.701 -10.408 2.347 1.00 0.00 H new ATOM 338 N CYS A 23 -0.974 -6.665 0.150 1.00 0.00 N ATOM 339 CA CYS A 23 -1.741 -5.442 0.023 1.00 0.00 C ATOM 340 C CYS A 23 -2.599 -5.437 -1.227 1.00 0.00 C ATOM 341 O CYS A 23 -2.182 -5.894 -2.296 1.00 0.00 O ATOM 342 CB CYS A 23 -0.805 -4.239 0.015 1.00 0.00 C ATOM 343 SG CYS A 23 0.093 -4.010 1.577 1.00 0.00 S ATOM 0 H CYS A 23 -0.085 -6.662 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.409 -5.383 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.085 -4.354 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.383 -3.340 -0.198 1.00 0.00 H new ATOM 348 N ILE A 24 -3.803 -4.903 -1.077 1.00 0.00 N ATOM 349 CA ILE A 24 -4.756 -4.793 -2.170 1.00 0.00 C ATOM 350 C ILE A 24 -4.160 -3.967 -3.308 1.00 0.00 C ATOM 351 O ILE A 24 -4.372 -4.249 -4.485 1.00 0.00 O ATOM 352 CB ILE A 24 -6.067 -4.140 -1.673 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.067 -3.957 -2.815 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.786 -2.805 -0.988 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.369 -3.332 -2.368 1.00 0.00 C ATOM 0 H ILE A 24 -4.146 -4.533 -0.191 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.979 -5.794 -2.540 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.513 -4.815 -0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.617 -3.333 -3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.273 -4.926 -3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.724 -2.366 -0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.129 -2.966 -0.133 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.304 -2.128 -1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.036 -3.229 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.838 -3.967 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.173 -2.349 -1.940 1.00 0.00 H new ATOM 367 N THR A 25 -3.397 -2.955 -2.927 1.00 0.00 N ATOM 368 CA THR A 25 -2.746 -2.063 -3.872 1.00 0.00 C ATOM 369 C THR A 25 -1.498 -2.687 -4.500 1.00 0.00 C ATOM 370 O THR A 25 -0.979 -2.167 -5.486 1.00 0.00 O ATOM 371 CB THR A 25 -2.342 -0.757 -3.169 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.869 -0.750 -1.832 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.852 0.457 -3.931 1.00 0.00 C ATOM 0 H THR A 25 -3.211 -2.729 -1.950 1.00 0.00 H new ATOM 0 HA THR A 25 -3.465 -1.867 -4.667 1.00 0.00 H new ATOM 0 HB THR A 25 -1.254 -0.704 -3.138 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.199 -0.382 -1.218 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.551 1.366 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.431 0.459 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.940 0.417 -3.993 1.00 0.00 H new ATOM 381 N ARG A 26 -1.021 -3.801 -3.922 1.00 0.00 N ATOM 382 CA ARG A 26 0.183 -4.482 -4.415 1.00 0.00 C ATOM 383 C ARG A 26 1.378 -3.534 -4.372 1.00 0.00 C ATOM 384 O ARG A 26 2.268 -3.588 -5.217 1.00 0.00 O ATOM 385 CB ARG A 26 -0.047 -5.006 -5.841 1.00 0.00 C ATOM 386 CG ARG A 26 0.888 -6.134 -6.251 1.00 0.00 C ATOM 387 CD ARG A 26 0.779 -7.325 -5.312 1.00 0.00 C ATOM 388 NE ARG A 26 -0.613 -7.653 -4.987 1.00 0.00 N ATOM 389 CZ ARG A 26 -1.109 -8.889 -4.983 1.00 0.00 C ATOM 390 NH1 ARG A 26 -0.329 -9.924 -5.288 1.00 0.00 N ATOM 391 NH2 ARG A 26 -2.382 -9.090 -4.661 1.00 0.00 N ATOM 0 H ARG A 26 -1.452 -4.248 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 26 0.396 -5.334 -3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.076 -5.354 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.069 -4.180 -6.542 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.653 -6.450 -7.268 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.915 -5.770 -6.259 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.256 -8.191 -5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.324 -7.111 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.241 -6.886 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.651 -9.771 -5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.712 -10.870 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.978 -8.299 -4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.764 -10.036 -4.657 1.00 0.00 H new ATOM 405 N LEU A 27 1.375 -2.664 -3.375 1.00 0.00 N ATOM 406 CA LEU A 27 2.438 -1.696 -3.190 1.00 0.00 C ATOM 407 C LEU A 27 2.776 -1.597 -1.710 1.00 0.00 C ATOM 408 O LEU A 27 2.052 -0.970 -0.937 1.00 0.00 O ATOM 409 CB LEU A 27 2.015 -0.331 -3.741 1.00 0.00 C ATOM 410 CG LEU A 27 3.160 0.571 -4.209 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.686 1.498 -5.316 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.722 1.377 -3.048 1.00 0.00 C ATOM 0 H LEU A 27 0.636 -2.611 -2.674 1.00 0.00 H new ATOM 0 HA LEU A 27 3.324 -2.021 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.335 -0.491 -4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.453 0.195 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 27 3.955 -0.063 -4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.512 2.133 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.333 0.906 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.872 2.121 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.534 2.011 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.935 2.000 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.100 0.698 -2.283 1.00 0.00 H new ATOM 424 N CYS A 28 3.854 -2.246 -1.320 1.00 0.00 N ATOM 425 CA CYS A 28 4.294 -2.249 0.062 1.00 0.00 C ATOM 426 C CYS A 28 5.258 -1.089 0.310 1.00 0.00 C ATOM 427 O CYS A 28 6.475 -1.266 0.389 1.00 0.00 O ATOM 428 CB CYS A 28 4.945 -3.596 0.386 1.00 0.00 C ATOM 429 SG CYS A 28 4.997 -4.000 2.160 1.00 0.00 S ATOM 0 H CYS A 28 4.449 -2.785 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 28 3.437 -2.113 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.402 -4.383 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.963 -3.597 -0.004 1.00 0.00 H new ATOM 434 N ARG A 29 4.700 0.108 0.433 1.00 0.00 N ATOM 435 CA ARG A 29 5.494 1.306 0.647 1.00 0.00 C ATOM 436 C ARG A 29 5.718 1.575 2.130 1.00 0.00 C ATOM 437 O ARG A 29 4.764 1.680 2.895 1.00 0.00 O ATOM 438 CB ARG A 29 4.808 2.512 0.007 1.00 0.00 C ATOM 439 CG ARG A 29 5.777 3.555 -0.519 1.00 0.00 C ATOM 440 CD ARG A 29 6.648 2.993 -1.629 1.00 0.00 C ATOM 441 NE ARG A 29 7.588 3.986 -2.147 1.00 0.00 N ATOM 442 CZ ARG A 29 8.627 3.689 -2.926 1.00 0.00 C ATOM 443 NH1 ARG A 29 8.857 2.428 -3.282 1.00 0.00 N ATOM 444 NH2 ARG A 29 9.433 4.654 -3.355 1.00 0.00 N ATOM 0 H ARG A 29 3.695 0.273 0.388 1.00 0.00 H new ATOM 0 HA ARG A 29 6.466 1.144 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.178 2.168 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.150 2.977 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.221 4.415 -0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.408 3.911 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.201 2.132 -1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.014 2.636 -2.441 1.00 0.00 H new ATOM 0 HE ARG A 29 7.439 4.964 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.237 1.686 -2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.653 2.204 -3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.256 5.622 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.229 4.426 -3.951 1.00 0.00 H new ATOM 458 N LYS A 30 6.996 1.665 2.514 1.00 0.00 N ATOM 459 CA LYS A 30 7.426 1.943 3.893 1.00 0.00 C ATOM 460 C LYS A 30 6.705 1.054 4.908 1.00 0.00 C ATOM 461 O LYS A 30 6.283 1.506 5.975 1.00 0.00 O ATOM 462 CB LYS A 30 7.303 3.446 4.241 1.00 0.00 C ATOM 463 CG LYS A 30 5.882 3.981 4.389 1.00 0.00 C ATOM 464 CD LYS A 30 5.842 5.502 4.308 1.00 0.00 C ATOM 465 CE LYS A 30 6.715 6.158 5.370 1.00 0.00 C ATOM 466 NZ LYS A 30 6.764 7.633 5.206 1.00 0.00 N ATOM 0 H LYS A 30 7.775 1.545 1.866 1.00 0.00 H new ATOM 0 HA LYS A 30 8.485 1.691 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.838 3.628 5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.808 4.021 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.251 3.558 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.468 3.656 5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.174 5.820 3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.813 5.843 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.329 5.914 6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.725 5.752 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.367 8.045 5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.156 7.866 4.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.803 8.023 5.286 1.00 0.00 H new ATOM 480 N ARG A 31 6.588 -0.223 4.548 1.00 0.00 N ATOM 481 CA ARG A 31 5.952 -1.236 5.396 1.00 0.00 C ATOM 482 C ARG A 31 4.450 -0.980 5.548 1.00 0.00 C ATOM 483 O ARG A 31 3.845 -1.318 6.571 1.00 0.00 O ATOM 484 CB ARG A 31 6.636 -1.292 6.768 1.00 0.00 C ATOM 485 CG ARG A 31 6.458 -2.613 7.499 1.00 0.00 C ATOM 486 CD ARG A 31 7.009 -2.537 8.914 1.00 0.00 C ATOM 487 NE ARG A 31 6.403 -1.446 9.679 1.00 0.00 N ATOM 488 CZ ARG A 31 6.957 -0.893 10.759 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.124 -1.339 11.214 1.00 0.00 N ATOM 490 NH2 ARG A 31 6.340 0.107 11.385 1.00 0.00 N ATOM 0 H ARG A 31 6.931 -0.587 3.659 1.00 0.00 H new ATOM 0 HA ARG A 31 6.071 -2.203 4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.701 -1.102 6.638 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.242 -0.489 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.400 -2.874 7.531 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.966 -3.406 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.828 -3.483 9.425 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.089 -2.397 8.876 1.00 0.00 H new ATOM 0 HE ARG A 31 5.501 -1.086 9.367 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.598 -2.106 10.737 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.545 -0.914 12.040 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.444 0.450 11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.763 0.530 12.211 1.00 0.00 H new ATOM 504 N ARG A 32 3.856 -0.375 4.531 1.00 0.00 N ATOM 505 CA ARG A 32 2.431 -0.090 4.524 1.00 0.00 C ATOM 506 C ARG A 32 1.848 -0.442 3.165 1.00 0.00 C ATOM 507 O ARG A 32 2.585 -0.678 2.212 1.00 0.00 O ATOM 508 CB ARG A 32 2.159 1.379 4.850 1.00 0.00 C ATOM 509 CG ARG A 32 2.267 1.701 6.331 1.00 0.00 C ATOM 510 CD ARG A 32 1.991 3.169 6.611 1.00 0.00 C ATOM 511 NE ARG A 32 0.707 3.614 6.059 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.472 3.451 6.667 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.554 2.776 7.811 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.575 3.953 6.122 1.00 0.00 N ATOM 0 H ARG A 32 4.347 -0.069 3.691 1.00 0.00 H new ATOM 0 HA ARG A 32 1.954 -0.697 5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.863 2.002 4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.160 1.642 4.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.561 1.086 6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.265 1.444 6.687 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.998 3.338 7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.794 3.773 6.188 1.00 0.00 H new ATOM 0 HE ARG A 32 0.714 4.079 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.287 2.379 8.230 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.458 2.656 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.522 4.462 5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.475 3.829 6.586 1.00 0.00 H new ATOM 528 N CYS A 33 0.532 -0.470 3.082 1.00 0.00 N ATOM 529 CA CYS A 33 -0.154 -0.818 1.840 1.00 0.00 C ATOM 530 C CYS A 33 -0.407 0.404 0.970 1.00 0.00 C ATOM 531 O CYS A 33 -1.130 0.341 -0.027 1.00 0.00 O ATOM 532 CB CYS A 33 -1.469 -1.490 2.164 1.00 0.00 C ATOM 533 SG CYS A 33 -1.293 -3.183 2.805 1.00 0.00 S ATOM 0 H CYS A 33 -0.091 -0.256 3.861 1.00 0.00 H new ATOM 0 HA CYS A 33 0.490 -1.496 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.002 -0.887 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.085 -1.515 1.265 1.00 0.00 H new