USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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 HE2:sc= -1.56 F(o=-2.6,f=-1.7) USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.12 F(o=-4,f=-1.7) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.494 USER MOD Single : A 25 HIS : no HD1:sc= -0.0884 X(o=-0.088,f=0) USER MOD Single : A 26 SER OG : rot 31:sc= 0.981 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 3.466 3.156 -10.931 1.00 0.00 N ATOM 180 CA GLY A 13 3.962 2.489 -9.739 1.00 0.00 C ATOM 181 C GLY A 13 2.913 2.391 -8.650 1.00 0.00 C ATOM 182 O GLY A 13 2.500 1.294 -8.278 1.00 0.00 O ATOM 0 HA2 GLY A 13 4.303 1.488 -10.002 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.828 3.030 -9.357 1.00 0.00 H new ATOM 186 N CYS A 14 2.486 3.541 -8.142 1.00 0.00 N ATOM 187 CA CYS A 14 1.479 3.578 -7.088 1.00 0.00 C ATOM 188 C CYS A 14 1.974 2.865 -5.838 1.00 0.00 C ATOM 189 O CYS A 14 2.859 2.010 -5.905 1.00 0.00 O ATOM 190 CB CYS A 14 0.198 2.942 -7.580 1.00 0.00 C ATOM 191 SG CYS A 14 -1.101 2.846 -6.312 1.00 0.00 S ATOM 0 H CYS A 14 2.820 4.457 -8.441 1.00 0.00 H new ATOM 0 HA CYS A 14 1.287 4.619 -6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.177 3.512 -8.430 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.417 1.937 -7.941 1.00 0.00 H new ATOM 196 N PHE A 15 1.396 3.217 -4.698 1.00 0.00 N ATOM 197 CA PHE A 15 1.769 2.613 -3.421 1.00 0.00 C ATOM 198 C PHE A 15 1.653 1.093 -3.482 1.00 0.00 C ATOM 199 O PHE A 15 0.747 0.551 -4.123 1.00 0.00 O ATOM 200 CB PHE A 15 0.890 3.161 -2.299 1.00 0.00 C ATOM 201 CG PHE A 15 -0.514 3.344 -2.686 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.326 2.246 -2.933 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.055 4.612 -2.813 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.652 2.414 -3.296 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.379 4.785 -3.173 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.175 3.683 -3.416 1.00 0.00 C ATOM 0 H PHE A 15 0.662 3.922 -4.629 1.00 0.00 H new ATOM 0 HA PHE A 15 2.808 2.870 -3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.938 2.482 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.294 4.117 -1.967 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.919 1.250 -2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.435 5.477 -2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.275 1.552 -3.485 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.790 5.780 -3.264 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.208 3.816 -3.700 1.00 0.00 H new ATOM 216 N GLY A 16 2.576 0.407 -2.823 1.00 0.00 N ATOM 217 CA GLY A 16 2.566 -1.012 -2.814 1.00 0.00 C ATOM 218 C GLY A 16 1.280 -1.584 -2.248 1.00 0.00 C ATOM 219 O GLY A 16 0.297 -0.860 -2.075 1.00 0.00 O ATOM 0 H GLY A 16 3.336 0.831 -2.291 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.706 -1.379 -3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.410 -1.374 -2.226 1.00 0.00 H new ATOM 223 N HIS A 17 1.289 -2.880 -1.960 1.00 0.00 N ATOM 224 CA HIS A 17 0.120 -3.552 -1.409 1.00 0.00 C ATOM 225 C HIS A 17 -0.257 -2.934 -0.080 1.00 0.00 C ATOM 226 O HIS A 17 0.402 -2.068 0.420 1.00 0.00 O ATOM 227 CB HIS A 17 0.420 -5.039 -1.223 1.00 0.00 C ATOM 228 CG HIS A 17 0.556 -5.788 -2.515 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.522 -6.632 -2.949 1.00 0.00 N flip ATOM 230 CD2 HIS A 17 -0.338 -5.717 -3.530 1.00 0.00 C flip ATOM 231 CE1 HIS A 17 1.163 -7.048 -4.204 1.00 0.00 C flip ATOM 232 NE2 HIS A 17 0.035 -6.484 -4.534 1.00 0.00 N flip ATOM 0 H HIS A 17 2.096 -3.488 -2.100 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.714 -3.437 -2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.342 -5.147 -0.651 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.377 -5.491 -0.632 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.360 -6.907 -2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.234 -5.114 -3.518 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.725 -7.734 -4.821 1.00 0.00 H new ATOM 241 N LYS A 18 -1.388 -3.386 0.417 1.00 0.00 N ATOM 242 CA LYS A 18 -1.889 -2.875 1.687 1.00 0.00 C ATOM 243 C LYS A 18 -1.483 -3.781 2.843 1.00 0.00 C ATOM 244 O LYS A 18 -2.255 -4.008 3.772 1.00 0.00 O ATOM 245 CB LYS A 18 -3.416 -2.743 1.637 1.00 0.00 C ATOM 246 CG LYS A 18 -4.114 -3.972 1.081 1.00 0.00 C ATOM 247 CD LYS A 18 -5.490 -4.152 1.699 1.00 0.00 C ATOM 248 CE LYS A 18 -5.797 -5.618 1.944 1.00 0.00 C ATOM 249 NZ LYS A 18 -5.328 -6.071 3.284 1.00 0.00 N ATOM 0 H LYS A 18 -1.974 -4.094 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.448 -1.892 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.789 -2.547 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.678 -1.879 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.208 -3.881 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.507 -4.856 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.543 -3.605 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.246 -3.725 1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.871 -5.782 1.862 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.322 -6.222 1.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.558 -7.077 3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.299 -5.939 3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.800 -5.513 4.024 1.00 0.00 H new ATOM 263 N ILE A 19 -0.266 -4.299 2.778 1.00 0.00 N ATOM 264 CA ILE A 19 0.217 -5.180 3.818 1.00 0.00 C ATOM 265 C ILE A 19 0.868 -4.384 4.948 1.00 0.00 C ATOM 266 O ILE A 19 0.887 -4.817 6.099 1.00 0.00 O ATOM 267 CB ILE A 19 1.250 -6.178 3.258 1.00 0.00 C ATOM 268 CG1 ILE A 19 0.780 -6.737 1.913 1.00 0.00 C ATOM 269 CG2 ILE A 19 1.491 -7.305 4.258 1.00 0.00 C ATOM 270 CD1 ILE A 19 1.681 -7.815 1.352 1.00 0.00 C ATOM 0 H ILE A 19 0.396 -4.124 2.022 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.644 -5.725 4.205 1.00 0.00 H new ATOM 0 HB ILE A 19 2.192 -5.653 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.226 -7.141 2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.714 -5.921 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.222 -8.003 3.850 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.868 -6.888 5.192 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.555 -7.830 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.283 -8.162 0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.682 -7.411 1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.728 -8.650 2.051 1.00 0.00 H new ATOM 282 N ASP A 20 1.402 -3.212 4.604 1.00 0.00 N ATOM 283 CA ASP A 20 2.054 -2.354 5.587 1.00 0.00 C ATOM 284 C ASP A 20 1.119 -2.045 6.751 1.00 0.00 C ATOM 285 O ASP A 20 -0.083 -1.962 6.580 1.00 0.00 O ATOM 286 CB ASP A 20 2.507 -1.048 4.929 1.00 0.00 C ATOM 287 CG ASP A 20 3.410 -0.231 5.833 1.00 0.00 C ATOM 288 OD1 ASP A 20 4.625 -0.514 5.873 1.00 0.00 O ATOM 289 OD2 ASP A 20 2.899 0.659 6.499 1.00 0.00 O ATOM 0 H ASP A 20 1.395 -2.838 3.655 1.00 0.00 H new ATOM 0 HA ASP A 20 2.923 -2.886 5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.034 -1.274 4.002 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.632 -0.456 4.662 1.00 0.00 H new ATOM 294 N ARG A 21 1.695 -1.883 7.937 1.00 0.00 N ATOM 295 CA ARG A 21 0.922 -1.586 9.134 1.00 0.00 C ATOM 296 C ARG A 21 0.135 -0.293 8.966 1.00 0.00 C ATOM 297 O ARG A 21 0.342 0.422 8.010 1.00 0.00 O ATOM 298 CB ARG A 21 1.848 -1.486 10.347 1.00 0.00 C ATOM 299 CG ARG A 21 1.860 -2.740 11.205 1.00 0.00 C ATOM 300 CD ARG A 21 2.275 -3.965 10.403 1.00 0.00 C ATOM 301 NE ARG A 21 3.677 -4.313 10.626 1.00 0.00 N ATOM 302 CZ ARG A 21 4.155 -4.746 11.789 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.351 -4.884 12.838 1.00 0.00 N ATOM 304 NH2 ARG A 21 5.442 -5.047 11.908 1.00 0.00 N ATOM 0 H ARG A 21 2.700 -1.953 8.094 1.00 0.00 H new ATOM 0 HA ARG A 21 0.213 -2.398 9.294 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.862 -1.280 10.004 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.541 -0.639 10.960 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.546 -2.603 12.041 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.869 -2.901 11.629 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.643 -4.810 10.677 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.112 -3.777 9.342 1.00 0.00 H new ATOM 0 HE ARG A 21 4.326 -4.218 9.845 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.360 -4.657 12.754 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.725 -5.217 13.727 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.065 -4.946 11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.808 -5.379 12.800 1.00 0.00 H new ATOM 318 N ILE A 22 -0.745 -0.044 9.900 1.00 0.00 N ATOM 319 CA ILE A 22 -1.578 1.122 9.871 1.00 0.00 C ATOM 320 C ILE A 22 -0.769 2.363 9.515 1.00 0.00 C ATOM 321 O ILE A 22 0.427 2.353 9.569 1.00 0.00 O ATOM 322 CB ILE A 22 -2.286 1.359 11.218 1.00 0.00 C ATOM 323 CG1 ILE A 22 -1.364 0.972 12.374 1.00 0.00 C ATOM 324 CG2 ILE A 22 -3.586 0.572 11.279 1.00 0.00 C ATOM 325 CD1 ILE A 22 -1.794 1.538 13.710 1.00 0.00 C ATOM 0 H ILE A 22 -0.902 -0.650 10.705 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.333 0.943 9.106 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.525 2.419 11.308 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.323 -0.115 12.446 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.354 1.315 12.152 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.074 0.750 12.237 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.244 0.893 10.471 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.373 -0.492 11.173 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.093 1.221 14.482 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.808 2.627 13.657 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.792 1.174 13.955 1.00 0.00 H new ATOM 337 N GLY A 23 -1.464 3.434 9.147 1.00 0.00 N ATOM 338 CA GLY A 23 -0.796 4.668 8.786 1.00 0.00 C ATOM 339 C GLY A 23 -1.717 5.643 8.085 1.00 0.00 C ATOM 340 O GLY A 23 -1.816 5.646 6.859 1.00 0.00 O ATOM 0 H GLY A 23 -2.482 3.468 9.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.393 5.136 9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.051 4.443 8.137 1.00 0.00 H new ATOM 344 N SER A 24 -2.399 6.471 8.869 1.00 0.00 N ATOM 345 CA SER A 24 -3.327 7.464 8.336 1.00 0.00 C ATOM 346 C SER A 24 -2.734 8.186 7.125 1.00 0.00 C ATOM 347 O SER A 24 -3.300 8.157 6.032 1.00 0.00 O ATOM 348 CB SER A 24 -3.688 8.476 9.421 1.00 0.00 C ATOM 349 OG SER A 24 -2.651 9.427 9.599 1.00 0.00 O ATOM 0 H SER A 24 -2.326 6.474 9.886 1.00 0.00 H new ATOM 0 HA SER A 24 -4.228 6.944 8.011 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.612 8.988 9.152 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.873 7.956 10.361 1.00 0.00 H new ATOM 0 HG SER A 24 -2.908 10.064 10.298 1.00 0.00 H new ATOM 355 N HIS A 25 -1.592 8.835 7.334 1.00 0.00 N ATOM 356 CA HIS A 25 -0.919 9.568 6.265 1.00 0.00 C ATOM 357 C HIS A 25 -0.746 8.692 5.028 1.00 0.00 C ATOM 358 O HIS A 25 -1.235 9.022 3.948 1.00 0.00 O ATOM 359 CB HIS A 25 0.413 10.064 6.746 1.00 0.00 C ATOM 360 CG HIS A 25 0.810 11.382 6.156 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.023 11.594 5.535 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.172 12.561 6.094 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.092 12.844 5.120 1.00 0.00 C ATOM 364 NE2 HIS A 25 0.966 13.452 5.445 1.00 0.00 N ATOM 0 H HIS A 25 -1.113 8.868 8.234 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.538 10.422 5.988 1.00 0.00 H new ATOM 0 HB2 HIS A 25 0.387 10.154 7.832 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.176 9.323 6.506 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.810 12.767 6.494 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.927 13.293 4.603 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.732 14.424 5.243 1.00 0.00 H new ATOM 373 N SER A 26 -0.054 7.571 5.193 1.00 0.00 N ATOM 374 CA SER A 26 0.159 6.645 4.090 1.00 0.00 C ATOM 375 C SER A 26 -1.137 6.121 3.534 1.00 0.00 C ATOM 376 O SER A 26 -2.200 6.367 4.098 1.00 0.00 O ATOM 377 CB SER A 26 1.023 5.480 4.551 1.00 0.00 C ATOM 378 OG SER A 26 0.712 5.104 5.881 1.00 0.00 O ATOM 0 H SER A 26 0.367 7.283 6.076 1.00 0.00 H new ATOM 0 HA SER A 26 0.665 7.194 3.296 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.875 4.629 3.886 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.075 5.756 4.485 1.00 0.00 H new ATOM 0 HG SER A 26 -0.234 5.287 6.060 1.00 0.00 H new ATOM 384 N GLY A 27 -1.057 5.397 2.418 1.00 0.00 N ATOM 385 CA GLY A 27 -2.252 4.849 1.803 1.00 0.00 C ATOM 386 C GLY A 27 -1.942 3.778 0.778 1.00 0.00 C ATOM 387 O GLY A 27 -2.166 3.976 -0.382 1.00 0.00 O ATOM 0 H GLY A 27 -0.187 5.182 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.895 4.430 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.811 5.653 1.325 1.00 0.00 H new ATOM 391 N LEU A 28 -1.429 2.649 1.246 1.00 0.00 N ATOM 392 CA LEU A 28 -1.085 1.542 0.356 1.00 0.00 C ATOM 393 C LEU A 28 -2.312 0.690 0.050 1.00 0.00 C ATOM 394 O LEU A 28 -3.351 0.828 0.694 1.00 0.00 O ATOM 395 CB LEU A 28 -0.001 0.675 0.979 1.00 0.00 C ATOM 396 CG LEU A 28 1.051 1.443 1.752 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.137 0.497 2.234 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.644 2.548 0.890 1.00 0.00 C ATOM 0 H LEU A 28 -1.241 2.473 2.233 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.711 1.965 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.470 -0.047 1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.490 0.106 0.189 1.00 0.00 H new ATOM 0 HG LEU A 28 0.582 1.905 2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.889 1.059 2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.698 -0.261 2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.605 0.013 1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.398 3.090 1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.104 2.111 0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.855 3.236 0.587 1.00 0.00 H new ATOM 410 N GLY A 29 -2.183 -0.163 -0.910 1.00 0.00 N ATOM 411 CA GLY A 29 -3.290 -1.017 -1.283 1.00 0.00 C ATOM 412 C GLY A 29 -3.777 -0.753 -2.690 1.00 0.00 C ATOM 413 O GLY A 29 -4.975 -0.581 -2.920 1.00 0.00 O ATOM 0 H GLY A 29 -1.332 -0.297 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.985 -2.060 -1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.112 -0.867 -0.583 1.00 0.00 H new ATOM 417 N CYS A 30 -2.847 -0.714 -3.644 1.00 0.00 N ATOM 418 CA CYS A 30 -3.192 -0.467 -5.037 1.00 0.00 C ATOM 419 C CYS A 30 -3.759 -1.725 -5.687 1.00 0.00 C ATOM 420 O CYS A 30 -4.919 -1.751 -6.095 1.00 0.00 O ATOM 421 CB CYS A 30 -1.961 -0.017 -5.811 1.00 0.00 C ATOM 422 SG CYS A 30 -2.299 1.341 -6.972 1.00 0.00 S ATOM 0 H CYS A 30 -1.851 -0.851 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.948 0.317 -5.062 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.193 0.300 -5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.557 -0.866 -6.363 1.00 0.00 H new ATOM 427 N ASN A 31 -2.932 -2.760 -5.783 1.00 0.00 N ATOM 428 CA ASN A 31 -3.342 -4.019 -6.381 1.00 0.00 C ATOM 429 C ASN A 31 -4.535 -4.611 -5.638 1.00 0.00 C ATOM 430 O ASN A 31 -4.643 -4.485 -4.419 1.00 0.00 O ATOM 431 CB ASN A 31 -2.176 -5.004 -6.374 1.00 0.00 C ATOM 432 CG ASN A 31 -0.892 -4.391 -6.888 1.00 0.00 C ATOM 433 OD1 ASN A 31 -0.079 -3.874 -5.975 1.00 0.00 O flip ATOM 434 ND2 ASN A 31 -0.634 -4.378 -8.091 1.00 0.00 N flip ATOM 0 H ASN A 31 -1.968 -2.748 -5.451 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.643 -3.829 -7.411 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.019 -5.368 -5.359 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.432 -5.868 -6.987 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.289 -4.787 -8.757 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.235 -3.958 -8.422 1.00 0.00 H new ATOM 441 N LYS A 32 -5.428 -5.254 -6.382 1.00 0.00 N ATOM 442 CA LYS A 32 -6.611 -5.866 -5.798 1.00 0.00 C ATOM 443 C LYS A 32 -6.228 -6.939 -4.781 1.00 0.00 C ATOM 444 O LYS A 32 -5.255 -7.672 -4.977 1.00 0.00 O ATOM 445 CB LYS A 32 -7.479 -6.479 -6.895 1.00 0.00 C ATOM 446 CG LYS A 32 -6.696 -7.273 -7.927 1.00 0.00 C ATOM 447 CD LYS A 32 -7.494 -8.464 -8.434 1.00 0.00 C ATOM 448 CE LYS A 32 -6.585 -9.610 -8.844 1.00 0.00 C ATOM 449 NZ LYS A 32 -7.353 -10.857 -9.124 1.00 0.00 N ATOM 0 H LYS A 32 -5.353 -5.364 -7.393 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.175 -5.089 -5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.221 -7.132 -6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.024 -5.682 -7.401 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.434 -6.626 -8.764 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.761 -7.620 -7.488 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.179 -8.802 -7.656 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.103 -8.159 -9.285 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.020 -9.325 -9.731 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.861 -9.800 -8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.696 -11.615 -9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.873 -11.144 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.027 -10.684 -9.897 1.00 0.00 H new