USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 140 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 Set 1.1: A 17 HIS :FLIP no HD1:sc= -1.08 X(o=-2,f=-1.6) USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.518 F(o=-4.6,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= -0.0106 (180deg=-0.283) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0653 USER MOD Single : A 25 HIS : no HD1:sc= -0.135 X(o=-0.14,f=-0.013) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.223 3.924 -11.395 1.00 0.00 N ATOM 180 CA GLY A 13 3.056 3.572 -10.262 1.00 0.00 C ATOM 181 C GLY A 13 2.248 3.202 -9.035 1.00 0.00 C ATOM 182 O GLY A 13 2.303 2.062 -8.570 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.699 2.735 -10.535 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.710 4.411 -10.022 1.00 0.00 H new ATOM 186 N CYS A 14 1.491 4.159 -8.514 1.00 0.00 N ATOM 187 CA CYS A 14 0.685 3.923 -7.334 1.00 0.00 C ATOM 188 C CYS A 14 1.522 3.535 -6.139 1.00 0.00 C ATOM 189 O CYS A 14 2.638 3.039 -6.296 1.00 0.00 O ATOM 190 CB CYS A 14 -0.339 2.831 -7.620 1.00 0.00 C ATOM 191 SG CYS A 14 -1.354 2.358 -6.182 1.00 0.00 S ATOM 0 H CYS A 14 1.422 5.103 -8.893 1.00 0.00 H new ATOM 0 HA CYS A 14 0.179 4.857 -7.091 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.998 3.168 -8.420 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.183 1.948 -7.988 1.00 0.00 H new ATOM 196 N PHE A 15 0.990 3.758 -4.939 1.00 0.00 N ATOM 197 CA PHE A 15 1.704 3.429 -3.708 1.00 0.00 C ATOM 198 C PHE A 15 2.138 1.965 -3.702 1.00 0.00 C ATOM 199 O PHE A 15 1.564 1.136 -4.403 1.00 0.00 O ATOM 200 CB PHE A 15 0.833 3.723 -2.484 1.00 0.00 C ATOM 201 CG PHE A 15 -0.608 3.529 -2.714 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.117 2.275 -3.002 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.478 4.606 -2.641 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.472 2.096 -3.215 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.832 4.433 -2.852 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.332 3.176 -3.141 1.00 0.00 C ATOM 0 H PHE A 15 0.066 4.165 -4.793 1.00 0.00 H new ATOM 0 HA PHE A 15 2.596 4.053 -3.663 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.149 3.080 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.005 4.752 -2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.450 1.428 -3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.093 5.590 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.858 1.113 -3.439 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.500 5.279 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.390 3.039 -3.308 1.00 0.00 H new ATOM 216 N GLY A 16 3.162 1.662 -2.905 1.00 0.00 N ATOM 217 CA GLY A 16 3.657 0.301 -2.824 1.00 0.00 C ATOM 218 C GLY A 16 2.595 -0.657 -2.396 1.00 0.00 C ATOM 219 O GLY A 16 1.604 -0.291 -1.771 1.00 0.00 O ATOM 0 H GLY A 16 3.655 2.334 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.047 -0.001 -3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.488 0.259 -2.120 1.00 0.00 H new ATOM 223 N HIS A 17 2.808 -1.925 -2.728 1.00 0.00 N ATOM 224 CA HIS A 17 1.866 -2.983 -2.383 1.00 0.00 C ATOM 225 C HIS A 17 1.799 -3.171 -0.872 1.00 0.00 C ATOM 226 O HIS A 17 2.525 -2.520 -0.118 1.00 0.00 O ATOM 227 CB HIS A 17 2.278 -4.290 -3.057 1.00 0.00 C ATOM 228 CG HIS A 17 2.724 -4.125 -4.475 1.00 0.00 C ATOM 229 ND1 HIS A 17 3.661 -4.787 -5.194 1.00 0.00 N flip ATOM 230 CD2 HIS A 17 2.187 -3.180 -5.327 1.00 0.00 C flip ATOM 231 CE1 HIS A 17 3.673 -4.236 -6.452 1.00 0.00 C flip ATOM 232 NE2 HIS A 17 2.776 -3.271 -6.509 1.00 0.00 N flip ATOM 0 H HIS A 17 3.630 -2.247 -3.239 1.00 0.00 H new ATOM 0 HA HIS A 17 0.877 -2.695 -2.739 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.085 -4.745 -2.483 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.437 -4.983 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.409 -2.477 -5.069 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.314 -4.544 -7.265 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.571 -2.693 -7.324 1.00 0.00 H new ATOM 241 N LYS A 18 0.922 -4.069 -0.439 1.00 0.00 N ATOM 242 CA LYS A 18 0.747 -4.360 0.944 1.00 0.00 C ATOM 243 C LYS A 18 -0.015 -3.250 1.639 1.00 0.00 C ATOM 244 O LYS A 18 0.534 -2.239 2.048 1.00 0.00 O ATOM 245 CB LYS A 18 2.102 -4.548 1.627 1.00 0.00 C ATOM 246 CG LYS A 18 2.044 -5.444 2.858 1.00 0.00 C ATOM 247 CD LYS A 18 3.436 -5.828 3.333 1.00 0.00 C ATOM 248 CE LYS A 18 4.210 -4.612 3.820 1.00 0.00 C ATOM 249 NZ LYS A 18 3.673 -4.087 5.104 1.00 0.00 N ATOM 0 H LYS A 18 0.317 -4.610 -1.057 1.00 0.00 H new ATOM 0 HA LYS A 18 0.173 -5.283 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.805 -4.973 0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.493 -3.572 1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.514 -4.929 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.476 -6.345 2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.359 -6.559 4.138 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.981 -6.306 2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.259 -4.878 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.169 -3.829 3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.486 -3.068 5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.789 -4.581 5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.368 -4.244 5.861 1.00 0.00 H new ATOM 263 N ILE A 19 -1.307 -3.449 1.763 1.00 0.00 N ATOM 264 CA ILE A 19 -2.178 -2.467 2.403 1.00 0.00 C ATOM 265 C ILE A 19 -1.622 -2.034 3.755 1.00 0.00 C ATOM 266 O ILE A 19 -1.746 -0.875 4.151 1.00 0.00 O ATOM 267 CB ILE A 19 -3.606 -3.025 2.602 1.00 0.00 C ATOM 268 CG1 ILE A 19 -4.169 -3.536 1.275 1.00 0.00 C ATOM 269 CG2 ILE A 19 -4.514 -1.958 3.194 1.00 0.00 C ATOM 270 CD1 ILE A 19 -5.600 -4.016 1.367 1.00 0.00 C ATOM 0 H ILE A 19 -1.788 -4.284 1.430 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.221 -1.604 1.738 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.558 -3.861 3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.109 -2.739 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.543 -4.353 0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.516 -2.366 3.328 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.120 -1.639 4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.558 -1.103 2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.931 -4.363 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.664 -4.835 2.083 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.238 -3.196 1.696 1.00 0.00 H new ATOM 282 N ASP A 20 -1.006 -2.977 4.465 1.00 0.00 N ATOM 283 CA ASP A 20 -0.438 -2.694 5.772 1.00 0.00 C ATOM 284 C ASP A 20 -1.496 -2.176 6.735 1.00 0.00 C ATOM 285 O ASP A 20 -2.554 -1.716 6.316 1.00 0.00 O ATOM 286 CB ASP A 20 0.675 -1.683 5.621 1.00 0.00 C ATOM 287 CG ASP A 20 1.076 -1.034 6.938 1.00 0.00 C ATOM 288 OD1 ASP A 20 1.522 -1.768 7.844 1.00 0.00 O ATOM 289 OD2 ASP A 20 0.946 0.175 7.054 1.00 0.00 O ATOM 0 H ASP A 20 -0.890 -3.941 4.154 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.041 -3.620 6.188 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.546 -2.173 5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.361 -0.908 4.922 1.00 0.00 H new ATOM 294 N ARG A 21 -1.208 -2.255 8.031 1.00 0.00 N ATOM 295 CA ARG A 21 -2.140 -1.795 9.048 1.00 0.00 C ATOM 296 C ARG A 21 -2.036 -0.284 9.245 1.00 0.00 C ATOM 297 O ARG A 21 -1.062 0.312 8.820 1.00 0.00 O ATOM 298 CB ARG A 21 -1.875 -2.513 10.375 1.00 0.00 C ATOM 299 CG ARG A 21 -2.834 -3.665 10.645 1.00 0.00 C ATOM 300 CD ARG A 21 -2.865 -4.649 9.491 1.00 0.00 C ATOM 301 NE ARG A 21 -3.652 -5.841 9.809 1.00 0.00 N ATOM 302 CZ ARG A 21 -3.599 -6.970 9.106 1.00 0.00 C ATOM 303 NH1 ARG A 21 -2.807 -7.067 8.048 1.00 0.00 N ATOM 304 NH2 ARG A 21 -4.346 -8.007 9.462 1.00 0.00 N ATOM 0 H ARG A 21 -0.335 -2.634 8.399 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.149 -2.029 8.709 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.854 -2.893 10.375 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.947 -1.792 11.190 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.535 -4.182 11.557 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.836 -3.272 10.816 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.284 -4.162 8.610 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.847 -4.944 9.238 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.276 -5.805 10.615 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.232 -6.273 7.767 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.772 -7.936 7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.960 -7.939 10.274 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.306 -8.873 8.924 1.00 0.00 H new ATOM 318 N ILE A 22 -3.045 0.271 9.882 1.00 0.00 N ATOM 319 CA ILE A 22 -3.071 1.701 10.131 1.00 0.00 C ATOM 320 C ILE A 22 -2.899 2.484 8.832 1.00 0.00 C ATOM 321 O ILE A 22 -2.650 1.904 7.775 1.00 0.00 O ATOM 322 CB ILE A 22 -1.977 2.139 11.129 1.00 0.00 C ATOM 323 CG1 ILE A 22 -1.627 0.996 12.092 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.419 3.367 11.903 1.00 0.00 C ATOM 325 CD1 ILE A 22 -0.561 1.353 13.088 1.00 0.00 C ATOM 0 H ILE A 22 -3.854 -0.240 10.236 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.045 1.920 10.568 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.083 2.393 10.560 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.527 0.695 12.628 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.297 0.133 11.514 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.634 3.659 12.601 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.611 4.185 11.209 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.330 3.140 12.456 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.366 0.498 13.735 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.353 1.625 12.561 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.896 2.196 13.693 1.00 0.00 H new ATOM 337 N GLY A 23 -3.038 3.807 8.915 1.00 0.00 N ATOM 338 CA GLY A 23 -2.894 4.639 7.735 1.00 0.00 C ATOM 339 C GLY A 23 -2.774 6.111 8.079 1.00 0.00 C ATOM 340 O GLY A 23 -3.425 6.951 7.461 1.00 0.00 O ATOM 0 H GLY A 23 -3.247 4.313 9.775 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.011 4.325 7.178 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.753 4.490 7.081 1.00 0.00 H new ATOM 344 N SER A 24 -1.941 6.421 9.064 1.00 0.00 N ATOM 345 CA SER A 24 -1.740 7.801 9.490 1.00 0.00 C ATOM 346 C SER A 24 -1.208 8.650 8.344 1.00 0.00 C ATOM 347 O SER A 24 -1.886 9.547 7.849 1.00 0.00 O ATOM 348 CB SER A 24 -0.778 7.854 10.679 1.00 0.00 C ATOM 349 OG SER A 24 -0.828 6.658 11.431 1.00 0.00 O ATOM 0 H SER A 24 -1.393 5.735 9.584 1.00 0.00 H new ATOM 0 HA SER A 24 -2.704 8.207 9.797 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.238 8.019 10.321 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.032 8.699 11.318 1.00 0.00 H new ATOM 0 HG SER A 24 -0.203 6.718 12.183 1.00 0.00 H new ATOM 355 N HIS A 25 0.006 8.364 7.924 1.00 0.00 N ATOM 356 CA HIS A 25 0.615 9.101 6.832 1.00 0.00 C ATOM 357 C HIS A 25 0.710 8.244 5.575 1.00 0.00 C ATOM 358 O HIS A 25 0.292 8.647 4.499 1.00 0.00 O ATOM 359 CB HIS A 25 2.014 9.571 7.247 1.00 0.00 C ATOM 360 CG HIS A 25 2.342 10.956 6.774 1.00 0.00 C ATOM 361 ND1 HIS A 25 3.325 11.734 7.352 1.00 0.00 N ATOM 362 CD2 HIS A 25 1.821 11.696 5.772 1.00 0.00 C ATOM 363 CE1 HIS A 25 3.383 12.896 6.728 1.00 0.00 C ATOM 364 NE2 HIS A 25 2.482 12.899 5.763 1.00 0.00 N ATOM 0 H HIS A 25 0.591 7.628 8.320 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.012 9.964 6.608 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.093 9.538 8.334 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.755 8.875 6.853 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.030 11.396 5.101 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.054 13.708 6.967 1.00 0.00 H new ATOM 0 HE2 HIS A 25 2.306 13.669 5.117 1.00 0.00 H new ATOM 373 N SER A 26 1.281 7.050 5.721 1.00 0.00 N ATOM 374 CA SER A 26 1.434 6.130 4.598 1.00 0.00 C ATOM 375 C SER A 26 0.102 5.781 3.993 1.00 0.00 C ATOM 376 O SER A 26 -0.933 6.052 4.580 1.00 0.00 O ATOM 377 CB SER A 26 2.145 4.856 5.048 1.00 0.00 C ATOM 378 OG SER A 26 3.443 5.141 5.543 1.00 0.00 O ATOM 0 H SER A 26 1.645 6.698 6.606 1.00 0.00 H new ATOM 0 HA SER A 26 2.036 6.630 3.839 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.558 4.363 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.216 4.161 4.211 1.00 0.00 H new ATOM 0 HG SER A 26 3.875 4.308 5.826 1.00 0.00 H new ATOM 384 N GLY A 27 0.126 5.171 2.810 1.00 0.00 N ATOM 385 CA GLY A 27 -1.087 4.791 2.139 1.00 0.00 C ATOM 386 C GLY A 27 -0.872 3.680 1.133 1.00 0.00 C ATOM 387 O GLY A 27 -1.048 3.875 -0.044 1.00 0.00 O ATOM 0 H GLY A 27 0.981 4.935 2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.821 4.470 2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.505 5.660 1.631 1.00 0.00 H new ATOM 391 N LEU A 28 -0.480 2.510 1.632 1.00 0.00 N ATOM 392 CA LEU A 28 -0.231 1.360 0.772 1.00 0.00 C ATOM 393 C LEU A 28 -1.531 0.628 0.449 1.00 0.00 C ATOM 394 O LEU A 28 -2.611 1.042 0.876 1.00 0.00 O ATOM 395 CB LEU A 28 0.719 0.401 1.435 1.00 0.00 C ATOM 396 CG LEU A 28 2.097 0.991 1.748 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.685 1.657 0.516 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.011 1.976 2.903 1.00 0.00 C ATOM 0 H LEU A 28 -0.329 2.335 2.625 1.00 0.00 H new ATOM 0 HA LEU A 28 0.210 1.731 -0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.270 0.046 2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.847 -0.468 0.790 1.00 0.00 H new ATOM 0 HG LEU A 28 2.758 0.177 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.664 2.070 0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.789 0.921 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.024 2.459 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.001 2.383 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.333 2.787 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.638 1.465 3.790 1.00 0.00 H new ATOM 410 N GLY A 29 -1.423 -0.422 -0.276 1.00 0.00 N ATOM 411 CA GLY A 29 -2.599 -1.195 -0.639 1.00 0.00 C ATOM 412 C GLY A 29 -3.070 -0.901 -2.051 1.00 0.00 C ATOM 413 O GLY A 29 -4.110 -0.284 -2.245 1.00 0.00 O ATOM 0 H GLY A 29 -0.542 -0.784 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.375 -2.258 -0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.404 -0.978 0.063 1.00 0.00 H new ATOM 417 N CYS A 30 -2.297 -1.349 -3.038 1.00 0.00 N ATOM 418 CA CYS A 30 -2.643 -1.129 -4.436 1.00 0.00 C ATOM 419 C CYS A 30 -3.009 -2.442 -5.122 1.00 0.00 C ATOM 420 O CYS A 30 -4.143 -2.625 -5.570 1.00 0.00 O ATOM 421 CB CYS A 30 -1.474 -0.476 -5.170 1.00 0.00 C ATOM 422 SG CYS A 30 -1.971 0.473 -6.626 1.00 0.00 S ATOM 0 H CYS A 30 -1.429 -1.865 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.508 -0.467 -4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.946 0.183 -4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.769 -1.250 -5.475 1.00 0.00 H new ATOM 427 N ASN A 31 -2.046 -3.352 -5.204 1.00 0.00 N ATOM 428 CA ASN A 31 -2.264 -4.650 -5.834 1.00 0.00 C ATOM 429 C ASN A 31 -3.425 -5.388 -5.178 1.00 0.00 C ATOM 430 O ASN A 31 -4.061 -4.875 -4.259 1.00 0.00 O ATOM 431 CB ASN A 31 -0.991 -5.495 -5.752 1.00 0.00 C ATOM 432 CG ASN A 31 -0.070 -5.265 -6.930 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.162 -4.001 -7.264 1.00 0.00 O flip ATOM 434 ND2 ASN A 31 0.412 -6.214 -7.534 1.00 0.00 N flip ATOM 0 H ASN A 31 -1.103 -3.215 -4.841 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.515 -4.482 -6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.461 -5.260 -4.829 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.261 -6.550 -5.706 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.202 -7.167 -7.237 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.023 -6.052 -8.334 1.00 0.00 H new ATOM 441 N LYS A 32 -3.694 -6.599 -5.660 1.00 0.00 N ATOM 442 CA LYS A 32 -4.778 -7.411 -5.123 1.00 0.00 C ATOM 443 C LYS A 32 -6.119 -6.699 -5.272 1.00 0.00 C ATOM 444 O LYS A 32 -6.686 -6.204 -4.305 1.00 0.00 O ATOM 445 CB LYS A 32 -4.521 -7.725 -3.647 1.00 0.00 C ATOM 446 CG LYS A 32 -5.634 -8.523 -2.984 1.00 0.00 C ATOM 447 CD LYS A 32 -5.153 -9.200 -1.709 1.00 0.00 C ATOM 448 CE LYS A 32 -4.735 -10.638 -1.970 1.00 0.00 C ATOM 449 NZ LYS A 32 -4.988 -11.515 -0.793 1.00 0.00 N ATOM 0 H LYS A 32 -3.175 -7.038 -6.421 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.815 -8.342 -5.689 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.588 -8.281 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.385 -6.789 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.469 -7.862 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.006 -9.276 -3.679 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.312 -8.644 -1.295 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.947 -9.180 -0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.279 -11.023 -2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.675 -10.667 -2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.689 -12.486 -1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.449 -11.164 0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.003 -11.508 -0.567 1.00 0.00 H new