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= 0.0121 USER MOD Single : A 21 SER OG : rot -95:sc= 1.28 USER MOD Single : A 25 THR OG1 : rot 169:sc= 1.37 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.703 -7.248 2.957 1.00 0.00 N ATOM 170 CA ARG A 11 -4.228 -6.012 3.550 1.00 0.00 C ATOM 171 C ARG A 11 -4.721 -4.802 2.763 1.00 0.00 C ATOM 172 O ARG A 11 -4.462 -4.681 1.566 1.00 0.00 O ATOM 173 CB ARG A 11 -2.701 -6.027 3.640 1.00 0.00 C ATOM 174 CG ARG A 11 -2.165 -6.179 5.058 1.00 0.00 C ATOM 175 CD ARG A 11 -2.890 -7.269 5.840 1.00 0.00 C ATOM 176 NE ARG A 11 -2.517 -8.625 5.418 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.371 -9.654 5.390 1.00 0.00 C ATOM 178 NH1 ARG A 11 -4.641 -9.476 5.746 1.00 0.00 N ATOM 179 NH2 ARG A 11 -2.958 -10.857 5.012 1.00 0.00 N ATOM 0 HA ARG A 11 -4.633 -5.932 4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.319 -6.845 3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.313 -5.102 3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.101 -6.411 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.265 -5.230 5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.672 -7.152 6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.966 -7.140 5.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.553 -8.792 5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.964 -8.554 6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.292 -10.261 5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.985 -11.000 4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.613 -11.638 4.992 1.00 0.00 H new ATOM 193 N PRO A 12 -5.459 -3.903 3.426 1.00 0.00 N ATOM 194 CA PRO A 12 -5.991 -2.702 2.799 1.00 0.00 C ATOM 195 C PRO A 12 -4.955 -1.582 2.742 1.00 0.00 C ATOM 196 O PRO A 12 -4.008 -1.572 3.523 1.00 0.00 O ATOM 197 CB PRO A 12 -7.160 -2.321 3.706 1.00 0.00 C ATOM 198 CG PRO A 12 -6.818 -2.871 5.053 1.00 0.00 C ATOM 199 CD PRO A 12 -5.823 -3.990 4.848 1.00 0.00 C ATOM 0 HA PRO A 12 -6.284 -2.868 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.290 -1.239 3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.096 -2.741 3.337 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.395 -2.093 5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.712 -3.240 5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.950 -3.867 5.489 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.261 -4.959 5.087 1.00 0.00 H new ATOM 207 N ILE A 13 -5.149 -0.645 1.819 1.00 0.00 N ATOM 208 CA ILE A 13 -4.226 0.478 1.628 1.00 0.00 C ATOM 209 C ILE A 13 -3.901 1.210 2.930 1.00 0.00 C ATOM 210 O ILE A 13 -2.732 1.450 3.243 1.00 0.00 O ATOM 211 CB ILE A 13 -4.783 1.483 0.589 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.007 2.804 0.639 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.272 1.724 0.808 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.362 3.762 -0.477 1.00 0.00 C ATOM 0 H ILE A 13 -5.946 -0.639 1.183 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.297 0.045 1.256 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.653 1.049 -0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.196 3.290 1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.939 2.589 0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.639 2.433 0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.812 0.782 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.432 2.129 1.807 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.773 4.673 -0.375 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.147 3.296 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.423 4.007 -0.422 1.00 0.00 H new ATOM 226 N GLY A 14 -4.926 1.553 3.686 1.00 0.00 N ATOM 227 CA GLY A 14 -4.723 2.261 4.934 1.00 0.00 C ATOM 228 C GLY A 14 -4.309 1.353 6.076 1.00 0.00 C ATOM 229 O GLY A 14 -4.832 1.473 7.182 1.00 0.00 O ATOM 0 H GLY A 14 -5.901 1.355 3.460 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.959 3.025 4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.644 2.778 5.205 1.00 0.00 H new ATOM 233 N ALA A 15 -3.382 0.437 5.817 1.00 0.00 N ATOM 234 CA ALA A 15 -2.916 -0.468 6.858 1.00 0.00 C ATOM 235 C ALA A 15 -1.446 -0.814 6.689 1.00 0.00 C ATOM 236 O ALA A 15 -0.797 -0.392 5.726 1.00 0.00 O ATOM 237 CB ALA A 15 -3.741 -1.742 6.875 1.00 0.00 C ATOM 0 H ALA A 15 -2.944 0.303 4.906 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.037 0.052 7.809 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.374 -2.402 7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.786 -1.496 7.066 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.656 -2.243 5.911 1.00 0.00 H new ATOM 243 N SER A 16 -0.932 -1.579 7.646 1.00 0.00 N ATOM 244 CA SER A 16 0.449 -2.015 7.625 1.00 0.00 C ATOM 245 C SER A 16 0.634 -3.110 6.581 1.00 0.00 C ATOM 246 O SER A 16 -0.336 -3.729 6.146 1.00 0.00 O ATOM 247 CB SER A 16 0.856 -2.518 9.008 1.00 0.00 C ATOM 248 OG SER A 16 0.220 -1.762 10.026 1.00 0.00 O ATOM 0 H SER A 16 -1.462 -1.910 8.452 1.00 0.00 H new ATOM 0 HA SER A 16 1.087 -1.172 7.359 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.590 -3.570 9.110 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.938 -2.450 9.121 1.00 0.00 H new ATOM 0 HG SER A 16 0.493 -2.101 10.904 1.00 0.00 H new ATOM 254 N CYS A 17 1.872 -3.360 6.193 1.00 0.00 N ATOM 255 CA CYS A 17 2.145 -4.361 5.180 1.00 0.00 C ATOM 256 C CYS A 17 3.244 -5.330 5.592 1.00 0.00 C ATOM 257 O CYS A 17 4.034 -5.067 6.499 1.00 0.00 O ATOM 258 CB CYS A 17 2.556 -3.659 3.893 1.00 0.00 C ATOM 259 SG CYS A 17 3.071 -4.775 2.559 1.00 0.00 S ATOM 0 H CYS A 17 2.698 -2.887 6.561 1.00 0.00 H new ATOM 0 HA CYS A 17 1.235 -4.944 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.720 -3.054 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.375 -2.974 4.113 1.00 0.00 H new ATOM 264 N ARG A 18 3.268 -6.456 4.899 1.00 0.00 N ATOM 265 CA ARG A 18 4.261 -7.500 5.103 1.00 0.00 C ATOM 266 C ARG A 18 4.953 -7.783 3.770 1.00 0.00 C ATOM 267 O ARG A 18 6.156 -8.041 3.719 1.00 0.00 O ATOM 268 CB ARG A 18 3.614 -8.776 5.652 1.00 0.00 C ATOM 269 CG ARG A 18 2.903 -8.575 6.982 1.00 0.00 C ATOM 270 CD ARG A 18 2.617 -9.901 7.673 1.00 0.00 C ATOM 271 NE ARG A 18 1.740 -10.764 6.883 1.00 0.00 N ATOM 272 CZ ARG A 18 1.621 -12.080 7.072 1.00 0.00 C ATOM 273 NH1 ARG A 18 2.324 -12.684 8.026 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.804 -12.791 6.305 1.00 0.00 N ATOM 0 H ARG A 18 2.590 -6.675 4.169 1.00 0.00 H new ATOM 0 HA ARG A 18 4.993 -7.163 5.837 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.899 -9.154 4.921 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.382 -9.540 5.772 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.516 -7.951 7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.967 -8.041 6.817 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.557 -10.419 7.862 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.157 -9.710 8.643 1.00 0.00 H new ATOM 0 HE ARG A 18 1.185 -10.334 6.143 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.956 -12.141 8.615 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.231 -13.690 8.169 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.266 -12.332 5.570 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.714 -13.797 6.451 1.00 0.00 H new ATOM 288 N ASP A 19 4.172 -7.676 2.698 1.00 0.00 N ATOM 289 CA ASP A 19 4.639 -7.891 1.330 1.00 0.00 C ATOM 290 C ASP A 19 3.630 -7.249 0.386 1.00 0.00 C ATOM 291 O ASP A 19 2.437 -7.230 0.700 1.00 0.00 O ATOM 292 CB ASP A 19 4.777 -9.384 1.011 1.00 0.00 C ATOM 293 CG ASP A 19 5.341 -9.629 -0.378 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.561 -9.579 -1.358 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.556 -9.871 -0.490 1.00 0.00 O ATOM 0 H ASP A 19 3.183 -7.434 2.755 1.00 0.00 H new ATOM 0 HA ASP A 19 5.625 -7.443 1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.425 -9.853 1.751 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.801 -9.862 1.094 1.00 0.00 H new ATOM 300 N ASP A 20 4.085 -6.721 -0.749 1.00 0.00 N ATOM 301 CA ASP A 20 3.184 -6.057 -1.697 1.00 0.00 C ATOM 302 C ASP A 20 1.993 -6.943 -2.042 1.00 0.00 C ATOM 303 O ASP A 20 0.860 -6.465 -2.130 1.00 0.00 O ATOM 304 CB ASP A 20 3.895 -5.670 -2.998 1.00 0.00 C ATOM 305 CG ASP A 20 5.109 -4.781 -2.784 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.089 -5.225 -2.159 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.076 -3.615 -3.231 1.00 0.00 O ATOM 0 H ASP A 20 5.064 -6.738 -1.036 1.00 0.00 H new ATOM 0 HA ASP A 20 2.840 -5.150 -1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.206 -6.577 -3.517 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.189 -5.156 -3.650 1.00 0.00 H new ATOM 312 N SER A 21 2.249 -8.239 -2.209 1.00 0.00 N ATOM 313 CA SER A 21 1.202 -9.195 -2.558 1.00 0.00 C ATOM 314 C SER A 21 0.069 -9.171 -1.535 1.00 0.00 C ATOM 315 O SER A 21 -1.105 -9.286 -1.895 1.00 0.00 O ATOM 316 CB SER A 21 1.781 -10.609 -2.661 1.00 0.00 C ATOM 317 OG SER A 21 2.430 -10.982 -1.460 1.00 0.00 O ATOM 0 H SER A 21 3.176 -8.652 -2.108 1.00 0.00 H new ATOM 0 HA SER A 21 0.796 -8.904 -3.527 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.982 -11.317 -2.882 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.487 -10.657 -3.490 1.00 0.00 H new ATOM 0 HG SER A 21 3.389 -10.794 -1.534 1.00 0.00 H new ATOM 323 N GLU A 22 0.431 -8.984 -0.271 1.00 0.00 N ATOM 324 CA GLU A 22 -0.535 -8.948 0.814 1.00 0.00 C ATOM 325 C GLU A 22 -1.446 -7.737 0.701 1.00 0.00 C ATOM 326 O GLU A 22 -2.607 -7.783 1.106 1.00 0.00 O ATOM 327 CB GLU A 22 0.184 -8.898 2.160 1.00 0.00 C ATOM 328 CG GLU A 22 0.577 -10.256 2.700 1.00 0.00 C ATOM 329 CD GLU A 22 0.086 -10.464 4.114 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.252 -9.552 4.950 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.485 -11.532 4.401 1.00 0.00 O ATOM 0 H GLU A 22 1.398 -8.854 0.027 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.138 -9.853 0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.080 -8.286 2.059 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.460 -8.402 2.886 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.169 -11.035 2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.662 -10.357 2.674 1.00 0.00 H new ATOM 338 N CYS A 23 -0.921 -6.665 0.132 1.00 0.00 N ATOM 339 CA CYS A 23 -1.681 -5.440 -0.001 1.00 0.00 C ATOM 340 C CYS A 23 -2.549 -5.468 -1.240 1.00 0.00 C ATOM 341 O CYS A 23 -2.106 -5.864 -2.316 1.00 0.00 O ATOM 342 CB CYS A 23 -0.750 -4.229 -0.072 1.00 0.00 C ATOM 343 SG CYS A 23 0.268 -3.978 1.411 1.00 0.00 S ATOM 0 H CYS A 23 0.026 -6.621 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.318 -5.357 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.093 -4.341 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.349 -3.335 -0.242 1.00 0.00 H new ATOM 348 N ILE A 24 -3.792 -5.055 -1.065 1.00 0.00 N ATOM 349 CA ILE A 24 -4.753 -4.971 -2.153 1.00 0.00 C ATOM 350 C ILE A 24 -4.202 -4.086 -3.271 1.00 0.00 C ATOM 351 O ILE A 24 -4.430 -4.328 -4.455 1.00 0.00 O ATOM 352 CB ILE A 24 -6.088 -4.397 -1.629 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.104 -4.231 -2.758 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.863 -3.070 -0.910 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.403 -3.614 -2.295 1.00 0.00 C ATOM 0 H ILE A 24 -4.166 -4.767 -0.161 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.929 -5.970 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.496 -5.111 -0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.671 -3.608 -3.541 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.308 -5.205 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.817 -2.685 -0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.191 -3.223 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.420 -2.353 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.084 -3.522 -3.141 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.856 -4.248 -1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.208 -2.626 -1.877 1.00 0.00 H new ATOM 367 N THR A 25 -3.453 -3.077 -2.859 1.00 0.00 N ATOM 368 CA THR A 25 -2.836 -2.127 -3.767 1.00 0.00 C ATOM 369 C THR A 25 -1.537 -2.663 -4.375 1.00 0.00 C ATOM 370 O THR A 25 -1.030 -2.105 -5.347 1.00 0.00 O ATOM 371 CB THR A 25 -2.534 -0.826 -3.013 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.405 -1.117 -1.611 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.641 0.194 -3.219 1.00 0.00 C ATOM 0 H THR A 25 -3.255 -2.893 -1.875 1.00 0.00 H new ATOM 0 HA THR A 25 -3.538 -1.950 -4.582 1.00 0.00 H new ATOM 0 HB THR A 25 -1.606 -0.405 -3.399 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.037 -0.336 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.401 1.107 -2.673 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.734 0.420 -4.281 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.583 -0.212 -2.850 1.00 0.00 H new ATOM 381 N ARG A 26 -1.009 -3.745 -3.791 1.00 0.00 N ATOM 382 CA ARG A 26 0.237 -4.366 -4.259 1.00 0.00 C ATOM 383 C ARG A 26 1.404 -3.389 -4.166 1.00 0.00 C ATOM 384 O ARG A 26 2.346 -3.450 -4.953 1.00 0.00 O ATOM 385 CB ARG A 26 0.073 -4.875 -5.692 1.00 0.00 C ATOM 386 CG ARG A 26 0.919 -6.094 -6.005 1.00 0.00 C ATOM 387 CD ARG A 26 0.052 -7.321 -6.239 1.00 0.00 C ATOM 388 NE ARG A 26 -0.723 -7.695 -5.051 1.00 0.00 N ATOM 389 CZ ARG A 26 -2.055 -7.773 -5.020 1.00 0.00 C ATOM 390 NH1 ARG A 26 -2.770 -7.410 -6.081 1.00 0.00 N ATOM 391 NH2 ARG A 26 -2.673 -8.192 -3.921 1.00 0.00 N ATOM 0 H ARG A 26 -1.429 -4.212 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 26 0.458 -5.215 -3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.976 -5.117 -5.865 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.334 -4.075 -6.385 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.526 -5.901 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.607 -6.284 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.629 -7.128 -7.068 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.684 -8.158 -6.535 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.212 -7.909 -4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.300 -7.071 -6.921 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.788 -7.470 -6.055 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.129 -8.455 -3.099 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.691 -8.251 -3.899 1.00 0.00 H new ATOM 405 N LEU A 27 1.332 -2.487 -3.197 1.00 0.00 N ATOM 406 CA LEU A 27 2.390 -1.520 -2.985 1.00 0.00 C ATOM 407 C LEU A 27 2.793 -1.503 -1.523 1.00 0.00 C ATOM 408 O LEU A 27 2.176 -0.829 -0.701 1.00 0.00 O ATOM 409 CB LEU A 27 1.971 -0.116 -3.421 1.00 0.00 C ATOM 410 CG LEU A 27 3.141 0.844 -3.637 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.811 0.565 -4.969 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.687 2.291 -3.552 1.00 0.00 C ATOM 0 H LEU A 27 0.550 -2.408 -2.547 1.00 0.00 H new ATOM 0 HA LEU A 27 3.240 -1.822 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.399 -0.190 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.305 0.304 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 27 3.868 0.680 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.642 1.256 -5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.184 -0.459 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.089 0.698 -5.774 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.541 2.950 -3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.935 2.482 -4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.259 2.481 -2.568 1.00 0.00 H new ATOM 424 N CYS A 28 3.824 -2.259 -1.208 1.00 0.00 N ATOM 425 CA CYS A 28 4.324 -2.344 0.153 1.00 0.00 C ATOM 426 C CYS A 28 5.390 -1.280 0.367 1.00 0.00 C ATOM 427 O CYS A 28 6.567 -1.580 0.592 1.00 0.00 O ATOM 428 CB CYS A 28 4.886 -3.739 0.414 1.00 0.00 C ATOM 429 SG CYS A 28 4.971 -4.193 2.172 1.00 0.00 S ATOM 0 H CYS A 28 4.337 -2.829 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 28 3.510 -2.169 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.269 -4.470 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.886 -3.801 -0.014 1.00 0.00 H new ATOM 434 N ARG A 29 4.972 -0.029 0.309 1.00 0.00 N ATOM 435 CA ARG A 29 5.898 1.079 0.446 1.00 0.00 C ATOM 436 C ARG A 29 5.875 1.620 1.866 1.00 0.00 C ATOM 437 O ARG A 29 4.809 1.793 2.457 1.00 0.00 O ATOM 438 CB ARG A 29 5.577 2.178 -0.570 1.00 0.00 C ATOM 439 CG ARG A 29 6.698 2.426 -1.575 1.00 0.00 C ATOM 440 CD ARG A 29 6.745 1.356 -2.665 1.00 0.00 C ATOM 441 NE ARG A 29 7.319 0.087 -2.197 1.00 0.00 N ATOM 442 CZ ARG A 29 6.914 -1.116 -2.619 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.980 -1.215 -3.550 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.449 -2.225 -2.119 1.00 0.00 N ATOM 0 H ARG A 29 3.999 0.245 0.168 1.00 0.00 H new ATOM 0 HA ARG A 29 6.905 0.717 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.669 1.908 -1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.367 3.105 -0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.561 3.405 -2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.654 2.451 -1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.736 1.177 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.332 1.726 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 29 8.071 0.126 -1.509 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.566 -0.372 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.674 -2.134 -3.869 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.176 -2.164 -1.406 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.133 -3.137 -2.448 1.00 0.00 H new ATOM 458 N LYS A 30 7.069 1.855 2.413 1.00 0.00 N ATOM 459 CA LYS A 30 7.222 2.365 3.773 1.00 0.00 C ATOM 460 C LYS A 30 6.632 1.381 4.780 1.00 0.00 C ATOM 461 O LYS A 30 6.140 1.782 5.835 1.00 0.00 O ATOM 462 CB LYS A 30 6.562 3.743 3.927 1.00 0.00 C ATOM 463 CG LYS A 30 7.190 4.831 3.067 1.00 0.00 C ATOM 464 CD LYS A 30 6.492 6.169 3.271 1.00 0.00 C ATOM 465 CE LYS A 30 6.888 6.817 4.591 1.00 0.00 C ATOM 466 NZ LYS A 30 8.176 7.551 4.486 1.00 0.00 N ATOM 0 H LYS A 30 7.952 1.698 1.927 1.00 0.00 H new ATOM 0 HA LYS A 30 8.288 2.477 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.505 3.659 3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.615 4.045 4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.247 4.928 3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.134 4.545 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.742 6.839 2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.412 6.023 3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.104 7.505 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.969 6.050 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.409 7.977 5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.930 6.891 4.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.091 8.300 3.769 1.00 0.00 H new ATOM 480 N ARG A 31 6.672 0.092 4.424 1.00 0.00 N ATOM 481 CA ARG A 31 6.152 -0.983 5.272 1.00 0.00 C ATOM 482 C ARG A 31 4.631 -0.860 5.424 1.00 0.00 C ATOM 483 O ARG A 31 4.030 -1.425 6.343 1.00 0.00 O ATOM 484 CB ARG A 31 6.866 -0.975 6.639 1.00 0.00 C ATOM 485 CG ARG A 31 6.637 -2.218 7.494 1.00 0.00 C ATOM 486 CD ARG A 31 6.612 -3.495 6.667 1.00 0.00 C ATOM 487 NE ARG A 31 7.906 -3.802 6.054 1.00 0.00 N ATOM 488 CZ ARG A 31 8.081 -4.766 5.146 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.040 -5.478 4.732 1.00 0.00 N ATOM 490 NH2 ARG A 31 9.290 -5.014 4.652 1.00 0.00 N ATOM 0 H ARG A 31 7.065 -0.233 3.541 1.00 0.00 H new ATOM 0 HA ARG A 31 6.356 -1.942 4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.937 -0.860 6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.535 -0.101 7.200 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.425 -2.290 8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.694 -2.118 8.031 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.310 -4.328 7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.858 -3.401 5.885 1.00 0.00 H new ATOM 0 HE ARG A 31 8.717 -3.251 6.335 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.111 -5.288 5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.169 -6.215 4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.091 -4.467 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.416 -5.752 3.959 1.00 0.00 H new ATOM 504 N ARG A 32 4.008 -0.144 4.498 1.00 0.00 N ATOM 505 CA ARG A 32 2.570 0.048 4.526 1.00 0.00 C ATOM 506 C ARG A 32 1.977 -0.289 3.172 1.00 0.00 C ATOM 507 O ARG A 32 2.699 -0.443 2.191 1.00 0.00 O ATOM 508 CB ARG A 32 2.220 1.489 4.902 1.00 0.00 C ATOM 509 CG ARG A 32 2.643 1.881 6.306 1.00 0.00 C ATOM 510 CD ARG A 32 1.979 3.176 6.752 1.00 0.00 C ATOM 511 NE ARG A 32 1.832 4.136 5.654 1.00 0.00 N ATOM 512 CZ ARG A 32 1.714 5.452 5.819 1.00 0.00 C ATOM 513 NH1 ARG A 32 1.747 5.979 7.041 1.00 0.00 N ATOM 514 NH2 ARG A 32 1.557 6.237 4.760 1.00 0.00 N ATOM 0 H ARG A 32 4.480 0.313 3.718 1.00 0.00 H new ATOM 0 HA ARG A 32 2.150 -0.617 5.281 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.693 2.165 4.189 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.143 1.627 4.806 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.385 1.082 7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.726 1.996 6.341 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.997 2.953 7.169 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.569 3.628 7.549 1.00 0.00 H new ATOM 0 HE ARG A 32 1.819 3.772 4.701 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.863 5.374 7.854 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.656 6.987 7.164 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.527 5.832 3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.466 7.246 4.882 1.00 0.00 H new ATOM 528 N CYS A 33 0.663 -0.404 3.133 1.00 0.00 N ATOM 529 CA CYS A 33 -0.053 -0.731 1.906 1.00 0.00 C ATOM 530 C CYS A 33 -0.449 0.526 1.142 1.00 0.00 C ATOM 531 O CYS A 33 -1.262 0.483 0.214 1.00 0.00 O ATOM 532 CB CYS A 33 -1.307 -1.509 2.255 1.00 0.00 C ATOM 533 SG CYS A 33 -1.024 -3.230 2.784 1.00 0.00 S ATOM 0 H CYS A 33 0.060 -0.275 3.946 1.00 0.00 H new ATOM 0 HA CYS A 33 0.607 -1.325 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.834 -0.982 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.966 -1.515 1.387 1.00 0.00 H new