USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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 Single : A 17 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.47) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.549 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -5.65! C(o=-5.6!,f=-5.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 3.348 4.993 -9.589 1.00 0.00 N ATOM 180 CA GLY A 13 4.026 4.321 -8.498 1.00 0.00 C ATOM 181 C GLY A 13 3.148 4.179 -7.269 1.00 0.00 C ATOM 182 O GLY A 13 3.314 4.903 -6.294 1.00 0.00 O ATOM 0 HA2 GLY A 13 4.347 3.333 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.926 4.878 -8.236 1.00 0.00 H new ATOM 186 N CYS A 14 2.213 3.233 -7.325 1.00 0.00 N ATOM 187 CA CYS A 14 1.325 2.996 -6.205 1.00 0.00 C ATOM 188 C CYS A 14 2.073 2.614 -4.948 1.00 0.00 C ATOM 189 O CYS A 14 3.255 2.266 -5.012 1.00 0.00 O ATOM 190 CB CYS A 14 0.330 1.892 -6.562 1.00 0.00 C ATOM 191 SG CYS A 14 -1.077 2.462 -7.560 1.00 0.00 S ATOM 0 H CYS A 14 2.057 2.626 -8.130 1.00 0.00 H new ATOM 0 HA CYS A 14 0.800 3.929 -6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.854 1.106 -7.106 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.047 1.445 -5.642 1.00 0.00 H new ATOM 196 N PHE A 15 1.403 2.680 -3.803 1.00 0.00 N ATOM 197 CA PHE A 15 2.018 2.344 -2.529 1.00 0.00 C ATOM 198 C PHE A 15 2.528 0.907 -2.532 1.00 0.00 C ATOM 199 O PHE A 15 2.428 0.204 -3.536 1.00 0.00 O ATOM 200 CB PHE A 15 1.017 2.540 -1.396 1.00 0.00 C ATOM 201 CG PHE A 15 0.261 3.814 -1.493 1.00 0.00 C ATOM 202 CD1 PHE A 15 0.792 5.014 -1.057 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.019 3.817 -2.028 1.00 0.00 C ATOM 204 CE1 PHE A 15 0.082 6.189 -1.153 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.743 4.989 -2.121 1.00 0.00 C ATOM 206 CZ PHE A 15 -1.193 6.177 -1.681 1.00 0.00 C ATOM 0 H PHE A 15 0.426 2.966 -3.734 1.00 0.00 H new ATOM 0 HA PHE A 15 2.868 3.009 -2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.313 1.707 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.547 2.512 -0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.785 5.029 -0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.454 2.892 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.521 7.117 -0.817 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.739 4.977 -2.538 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.759 7.094 -1.750 1.00 0.00 H new ATOM 216 N GLY A 16 3.079 0.485 -1.400 1.00 0.00 N ATOM 217 CA GLY A 16 3.603 -0.865 -1.293 1.00 0.00 C ATOM 218 C GLY A 16 2.532 -1.890 -1.491 1.00 0.00 C ATOM 219 O GLY A 16 1.404 -1.577 -1.868 1.00 0.00 O ATOM 0 H GLY A 16 3.172 1.051 -0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.388 -1.011 -2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.061 -1.001 -0.313 1.00 0.00 H new ATOM 223 N HIS A 17 2.887 -3.145 -1.226 1.00 0.00 N ATOM 224 CA HIS A 17 1.947 -4.252 -1.372 1.00 0.00 C ATOM 225 C HIS A 17 0.693 -4.020 -0.542 1.00 0.00 C ATOM 226 O HIS A 17 0.545 -2.994 0.115 1.00 0.00 O ATOM 227 CB HIS A 17 2.610 -5.567 -0.956 1.00 0.00 C ATOM 228 CG HIS A 17 3.307 -6.267 -2.082 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.847 -6.251 -3.382 1.00 0.00 N ATOM 230 CD2 HIS A 17 4.440 -7.008 -2.096 1.00 0.00 C ATOM 231 CE1 HIS A 17 3.665 -6.950 -4.146 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.638 -7.420 -3.393 1.00 0.00 N ATOM 0 H HIS A 17 3.817 -3.420 -0.910 1.00 0.00 H new ATOM 0 HA HIS A 17 1.657 -4.311 -2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.330 -5.367 -0.162 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.852 -6.231 -0.539 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.070 -7.233 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.555 -7.110 -5.208 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.413 -7.997 -3.719 1.00 0.00 H new ATOM 241 N LYS A 18 -0.190 -4.991 -0.592 1.00 0.00 N ATOM 242 CA LYS A 18 -1.432 -4.916 0.133 1.00 0.00 C ATOM 243 C LYS A 18 -1.270 -5.460 1.536 1.00 0.00 C ATOM 244 O LYS A 18 -2.081 -6.260 2.004 1.00 0.00 O ATOM 245 CB LYS A 18 -2.529 -5.684 -0.591 1.00 0.00 C ATOM 246 CG LYS A 18 -3.836 -4.920 -0.713 1.00 0.00 C ATOM 247 CD LYS A 18 -4.781 -5.256 0.398 1.00 0.00 C ATOM 248 CE LYS A 18 -5.575 -4.036 0.834 1.00 0.00 C ATOM 249 NZ LYS A 18 -5.800 -4.019 2.302 1.00 0.00 N ATOM 0 H LYS A 18 -0.067 -5.847 -1.132 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.717 -3.866 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.178 -5.946 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.714 -6.619 -0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.633 -3.849 -0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.304 -5.150 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.464 -6.040 0.073 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.223 -5.652 1.246 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.044 -3.132 0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.536 -4.025 0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.345 -3.172 2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.329 -4.869 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.884 -4.004 2.794 1.00 0.00 H new ATOM 263 N ILE A 19 -0.249 -5.012 2.217 1.00 0.00 N ATOM 264 CA ILE A 19 0.012 -5.444 3.582 1.00 0.00 C ATOM 265 C ILE A 19 -0.699 -4.545 4.584 1.00 0.00 C ATOM 266 O ILE A 19 -1.105 -4.990 5.658 1.00 0.00 O ATOM 267 CB ILE A 19 1.522 -5.447 3.898 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.318 -5.970 2.698 1.00 0.00 C ATOM 269 CG2 ILE A 19 1.800 -6.291 5.134 1.00 0.00 C ATOM 270 CD1 ILE A 19 3.806 -6.065 2.951 1.00 0.00 C ATOM 0 H ILE A 19 0.427 -4.341 1.852 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.370 -6.461 3.668 1.00 0.00 H new ATOM 0 HB ILE A 19 1.839 -4.424 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.941 -6.956 2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.145 -5.315 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.869 -6.285 5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.259 -5.878 5.986 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.471 -7.315 4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.304 -6.443 2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.197 -5.077 3.194 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.991 -6.744 3.784 1.00 0.00 H new ATOM 282 N ASP A 20 -0.841 -3.276 4.218 1.00 0.00 N ATOM 283 CA ASP A 20 -1.495 -2.305 5.073 1.00 0.00 C ATOM 284 C ASP A 20 -0.874 -2.238 6.450 1.00 0.00 C ATOM 285 O ASP A 20 -1.052 -3.128 7.282 1.00 0.00 O ATOM 286 CB ASP A 20 -2.979 -2.656 5.189 1.00 0.00 C ATOM 287 CG ASP A 20 -3.669 -1.950 6.345 1.00 0.00 C ATOM 288 OD1 ASP A 20 -3.968 -0.741 6.209 1.00 0.00 O ATOM 289 OD2 ASP A 20 -3.909 -2.600 7.381 1.00 0.00 O ATOM 0 H ASP A 20 -0.509 -2.899 3.330 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.370 -1.323 4.617 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.482 -2.394 4.258 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.083 -3.734 5.315 1.00 0.00 H new ATOM 294 N ARG A 21 -0.116 -1.169 6.682 1.00 0.00 N ATOM 295 CA ARG A 21 0.558 -0.968 7.956 1.00 0.00 C ATOM 296 C ARG A 21 0.311 0.410 8.479 1.00 0.00 C ATOM 297 O ARG A 21 -0.154 1.280 7.744 1.00 0.00 O ATOM 298 CB ARG A 21 2.063 -1.214 7.808 1.00 0.00 C ATOM 299 CG ARG A 21 2.692 -1.893 9.013 1.00 0.00 C ATOM 300 CD ARG A 21 2.809 -3.393 8.806 1.00 0.00 C ATOM 301 NE ARG A 21 3.953 -3.956 9.517 1.00 0.00 N ATOM 302 CZ ARG A 21 3.968 -4.204 10.825 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.900 -3.941 11.568 1.00 0.00 N ATOM 304 NH2 ARG A 21 5.052 -4.717 11.391 1.00 0.00 N ATOM 0 H ARG A 21 0.045 -0.428 6.000 1.00 0.00 H new ATOM 0 HA ARG A 21 0.152 -1.684 8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.237 -1.828 6.924 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.563 -0.261 7.637 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.680 -1.471 9.195 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.091 -1.692 9.900 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.895 -3.878 9.148 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.904 -3.606 7.741 1.00 0.00 H new ATOM 0 HE ARG A 21 4.792 -4.173 8.979 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.063 -3.547 11.137 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.916 -4.133 12.570 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.875 -4.922 10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.063 -4.907 12.393 1.00 0.00 H new ATOM 318 N ILE A 22 0.624 0.631 9.752 1.00 0.00 N ATOM 319 CA ILE A 22 0.435 1.940 10.372 1.00 0.00 C ATOM 320 C ILE A 22 0.969 3.058 9.485 1.00 0.00 C ATOM 321 O ILE A 22 1.999 2.908 8.828 1.00 0.00 O ATOM 322 CB ILE A 22 1.130 2.015 11.741 1.00 0.00 C ATOM 323 CG1 ILE A 22 2.589 1.615 11.594 1.00 0.00 C ATOM 324 CG2 ILE A 22 0.423 1.124 12.750 1.00 0.00 C ATOM 325 CD1 ILE A 22 3.392 1.757 12.867 1.00 0.00 C ATOM 0 H ILE A 22 1.010 -0.079 10.375 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.639 2.071 10.506 1.00 0.00 H new ATOM 0 HB ILE A 22 1.081 3.039 12.110 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.640 0.580 11.257 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.047 2.226 10.816 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.930 1.191 13.713 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.611 1.450 12.861 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.443 0.092 12.401 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.422 1.453 12.683 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.373 2.796 13.195 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.960 1.124 13.642 1.00 0.00 H new ATOM 337 N GLY A 23 0.258 4.183 9.473 1.00 0.00 N ATOM 338 CA GLY A 23 0.673 5.311 8.660 1.00 0.00 C ATOM 339 C GLY A 23 -0.486 6.012 8.000 1.00 0.00 C ATOM 340 O GLY A 23 -0.915 5.617 6.923 1.00 0.00 O ATOM 0 H GLY A 23 -0.596 4.332 10.011 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.215 6.022 9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.367 4.965 7.894 1.00 0.00 H new ATOM 344 N SER A 24 -0.982 7.048 8.658 1.00 0.00 N ATOM 345 CA SER A 24 -2.102 7.816 8.139 1.00 0.00 C ATOM 346 C SER A 24 -1.909 8.163 6.665 1.00 0.00 C ATOM 347 O SER A 24 -2.741 7.833 5.824 1.00 0.00 O ATOM 348 CB SER A 24 -2.268 9.101 8.950 1.00 0.00 C ATOM 349 OG SER A 24 -1.299 10.066 8.579 1.00 0.00 O ATOM 0 H SER A 24 -0.625 7.377 9.555 1.00 0.00 H new ATOM 0 HA SER A 24 -2.998 7.202 8.228 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.268 9.506 8.795 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.176 8.878 10.013 1.00 0.00 H new ATOM 0 HG SER A 24 -1.427 10.879 9.110 1.00 0.00 H new ATOM 355 N HIS A 25 -0.798 8.829 6.369 1.00 0.00 N ATOM 356 CA HIS A 25 -0.472 9.234 5.006 1.00 0.00 C ATOM 357 C HIS A 25 -0.720 8.101 4.015 1.00 0.00 C ATOM 358 O HIS A 25 -1.406 8.282 3.006 1.00 0.00 O ATOM 359 CB HIS A 25 0.957 9.671 4.931 1.00 0.00 C ATOM 360 CG HIS A 25 1.204 10.803 3.980 1.00 0.00 C ATOM 361 ND1 HIS A 25 1.087 10.675 2.612 1.00 0.00 N ATOM 362 CD2 HIS A 25 1.564 12.091 4.206 1.00 0.00 C ATOM 363 CE1 HIS A 25 1.366 11.834 2.038 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.655 12.708 2.985 1.00 0.00 N ATOM 0 H HIS A 25 -0.102 9.102 7.062 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.122 10.066 4.738 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.287 9.969 5.926 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.570 8.821 4.633 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.745 12.546 5.169 1.00 0.00 H new ATOM 0 HE1 HIS A 25 1.359 12.032 0.976 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.906 13.685 2.833 1.00 0.00 H new ATOM 373 N SER A 26 -0.157 6.936 4.307 1.00 0.00 N ATOM 374 CA SER A 26 -0.303 5.765 3.446 1.00 0.00 C ATOM 375 C SER A 26 -1.737 5.594 2.974 1.00 0.00 C ATOM 376 O SER A 26 -2.682 5.898 3.707 1.00 0.00 O ATOM 377 CB SER A 26 0.129 4.505 4.182 1.00 0.00 C ATOM 378 OG SER A 26 1.513 4.570 4.487 1.00 0.00 O ATOM 0 H SER A 26 0.410 6.774 5.140 1.00 0.00 H new ATOM 0 HA SER A 26 0.335 5.923 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.449 4.394 5.100 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.075 3.628 3.568 1.00 0.00 H new ATOM 0 HG SER A 26 1.782 3.756 4.962 1.00 0.00 H new ATOM 384 N GLY A 27 -1.902 5.104 1.751 1.00 0.00 N ATOM 385 CA GLY A 27 -3.226 4.899 1.201 1.00 0.00 C ATOM 386 C GLY A 27 -3.324 3.617 0.396 1.00 0.00 C ATOM 387 O GLY A 27 -3.694 3.638 -0.767 1.00 0.00 O ATOM 0 H GLY A 27 -1.137 4.844 1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.954 4.872 2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.488 5.745 0.566 1.00 0.00 H new ATOM 391 N LEU A 28 -2.987 2.498 1.031 1.00 0.00 N ATOM 392 CA LEU A 28 -3.029 1.192 0.373 1.00 0.00 C ATOM 393 C LEU A 28 -4.342 1.002 -0.381 1.00 0.00 C ATOM 394 O LEU A 28 -5.275 1.792 -0.235 1.00 0.00 O ATOM 395 CB LEU A 28 -2.856 0.062 1.395 1.00 0.00 C ATOM 396 CG LEU A 28 -1.796 0.285 2.487 1.00 0.00 C ATOM 397 CD1 LEU A 28 -0.624 1.099 1.957 1.00 0.00 C ATOM 398 CD2 LEU A 28 -2.413 0.960 3.705 1.00 0.00 C ATOM 0 H LEU A 28 -2.681 2.468 2.003 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.205 1.156 -0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.817 -0.109 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.604 -0.851 0.856 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.416 -0.691 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.109 1.241 2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.160 0.570 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.981 2.071 1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.647 1.109 4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.828 1.925 3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.206 0.330 4.107 1.00 0.00 H new ATOM 410 N GLY A 29 -4.410 -0.049 -1.161 1.00 0.00 N ATOM 411 CA GLY A 29 -5.607 -0.293 -1.931 1.00 0.00 C ATOM 412 C GLY A 29 -5.311 -0.577 -3.388 1.00 0.00 C ATOM 413 O GLY A 29 -6.008 -1.370 -4.028 1.00 0.00 O ATOM 0 H GLY A 29 -3.667 -0.738 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.145 -1.138 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.264 0.574 -1.859 1.00 0.00 H new ATOM 417 N CYS A 30 -4.276 0.034 -3.917 1.00 0.00 N ATOM 418 CA CYS A 30 -3.890 -0.151 -5.309 1.00 0.00 C ATOM 419 C CYS A 30 -3.534 -1.582 -5.589 1.00 0.00 C ATOM 420 O CYS A 30 -3.844 -2.114 -6.654 1.00 0.00 O ATOM 421 CB CYS A 30 -2.703 0.744 -5.656 1.00 0.00 C ATOM 422 SG CYS A 30 -2.406 0.932 -7.445 1.00 0.00 S ATOM 0 H CYS A 30 -3.674 0.675 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.745 0.123 -5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.866 1.730 -5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.806 0.335 -5.191 1.00 0.00 H new ATOM 427 N ASN A 31 -2.887 -2.219 -4.618 1.00 0.00 N ATOM 428 CA ASN A 31 -2.492 -3.613 -4.751 1.00 0.00 C ATOM 429 C ASN A 31 -3.701 -4.506 -5.013 1.00 0.00 C ATOM 430 O ASN A 31 -4.812 -4.213 -4.561 1.00 0.00 O ATOM 431 CB ASN A 31 -1.770 -4.072 -3.486 1.00 0.00 C ATOM 432 CG ASN A 31 -0.723 -3.079 -3.024 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.347 -2.988 -3.602 1.00 0.00 O ATOM 434 ND2 ASN A 31 -1.045 -2.322 -1.977 1.00 0.00 N ATOM 0 H ASN A 31 -2.626 -1.790 -3.730 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.818 -3.695 -5.604 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.499 -4.223 -2.690 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.296 -5.036 -3.671 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.384 -1.629 -1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.953 -2.435 -1.526 1.00 0.00 H new ATOM 441 N LYS A 32 -3.485 -5.595 -5.746 1.00 0.00 N ATOM 442 CA LYS A 32 -4.550 -6.527 -6.068 1.00 0.00 C ATOM 443 C LYS A 32 -5.183 -7.100 -4.798 1.00 0.00 C ATOM 444 O LYS A 32 -4.484 -7.608 -3.921 1.00 0.00 O ATOM 445 CB LYS A 32 -4.002 -7.657 -6.934 1.00 0.00 C ATOM 446 CG LYS A 32 -2.987 -8.535 -6.224 1.00 0.00 C ATOM 447 CD LYS A 32 -2.463 -9.630 -7.140 1.00 0.00 C ATOM 448 CE LYS A 32 -1.128 -9.246 -7.761 1.00 0.00 C ATOM 449 NZ LYS A 32 0.020 -9.829 -7.021 1.00 0.00 N ATOM 0 H LYS A 32 -2.574 -5.850 -6.128 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.322 -5.989 -6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.831 -8.278 -7.273 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.540 -7.229 -7.824 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.156 -7.923 -5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.445 -8.984 -5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.350 -10.555 -6.575 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.190 -9.825 -7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.100 -9.583 -8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.035 -8.160 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.909 -9.542 -7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.009 -9.487 -6.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.054 -10.866 -7.027 1.00 0.00 H new