USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 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= -0.826 X(o=-0.83,f=-0.82) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.498 USER MOD Single : A 25 HIS : no HD1:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.235 USER MOD Single : A 31 ASN : amide:sc= -0.806 X(o=-0.81,f=-0.83) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.0373 (180deg=-0.298) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 3.668 2.812 -11.311 1.00 0.00 N ATOM 180 CA GLY A 13 3.929 2.616 -9.896 1.00 0.00 C ATOM 181 C GLY A 13 3.252 3.658 -9.033 1.00 0.00 C ATOM 182 O GLY A 13 3.395 4.859 -9.267 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.585 1.625 -9.600 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.004 2.646 -9.720 1.00 0.00 H new ATOM 186 N CYS A 14 2.505 3.202 -8.032 1.00 0.00 N ATOM 187 CA CYS A 14 1.797 4.104 -7.127 1.00 0.00 C ATOM 188 C CYS A 14 2.222 3.856 -5.677 1.00 0.00 C ATOM 189 O CYS A 14 3.232 4.400 -5.220 1.00 0.00 O ATOM 190 CB CYS A 14 0.310 3.945 -7.284 1.00 0.00 C ATOM 191 SG CYS A 14 -0.223 2.289 -7.831 1.00 0.00 S ATOM 0 H CYS A 14 2.374 2.212 -7.826 1.00 0.00 H new ATOM 0 HA CYS A 14 2.060 5.130 -7.385 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.169 4.170 -6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.047 4.683 -8.002 1.00 0.00 H new ATOM 196 N PHE A 15 1.455 3.044 -4.956 1.00 0.00 N ATOM 197 CA PHE A 15 1.760 2.740 -3.563 1.00 0.00 C ATOM 198 C PHE A 15 1.872 1.233 -3.352 1.00 0.00 C ATOM 199 O PHE A 15 1.266 0.449 -4.081 1.00 0.00 O ATOM 200 CB PHE A 15 0.686 3.324 -2.640 1.00 0.00 C ATOM 201 CG PHE A 15 -0.590 3.600 -3.317 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.572 2.628 -3.393 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.843 4.841 -3.878 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.778 2.885 -4.013 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.043 5.108 -4.505 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.013 4.126 -4.571 1.00 0.00 C ATOM 0 H PHE A 15 0.618 2.585 -5.314 1.00 0.00 H new ATOM 0 HA PHE A 15 2.719 3.196 -3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.509 2.629 -1.819 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.061 4.248 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.392 1.655 -2.961 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.089 5.612 -3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.536 2.117 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.223 6.079 -4.942 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.955 4.329 -5.059 1.00 0.00 H new ATOM 216 N GLY A 16 2.658 0.835 -2.353 1.00 0.00 N ATOM 217 CA GLY A 16 2.838 -0.543 -2.070 1.00 0.00 C ATOM 218 C GLY A 16 1.532 -1.249 -1.764 1.00 0.00 C ATOM 219 O GLY A 16 0.463 -0.627 -1.774 1.00 0.00 O ATOM 0 H GLY A 16 3.171 1.467 -1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.317 -1.026 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.513 -0.651 -1.221 1.00 0.00 H new ATOM 223 N HIS A 17 1.611 -2.550 -1.503 1.00 0.00 N ATOM 224 CA HIS A 17 0.431 -3.344 -1.193 1.00 0.00 C ATOM 225 C HIS A 17 -0.276 -2.807 0.032 1.00 0.00 C ATOM 226 O HIS A 17 0.203 -1.883 0.663 1.00 0.00 O ATOM 227 CB HIS A 17 0.825 -4.801 -0.977 1.00 0.00 C ATOM 228 CG HIS A 17 1.187 -5.517 -2.243 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.455 -5.413 -3.403 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.216 -6.356 -2.521 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.015 -6.153 -4.344 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.085 -6.739 -3.833 1.00 0.00 N ATOM 0 H HIS A 17 2.484 -3.077 -1.501 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.256 -3.281 -2.037 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.671 -4.842 -0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.001 -5.325 -0.496 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.993 -6.665 -1.838 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.659 -6.261 -5.358 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.710 -7.372 -4.332 1.00 0.00 H new ATOM 241 N LYS A 18 -1.390 -3.399 0.329 1.00 0.00 N ATOM 242 CA LYS A 18 -2.176 -2.982 1.484 1.00 0.00 C ATOM 243 C LYS A 18 -1.833 -3.826 2.713 1.00 0.00 C ATOM 244 O LYS A 18 -2.715 -4.191 3.488 1.00 0.00 O ATOM 245 CB LYS A 18 -3.668 -3.084 1.178 1.00 0.00 C ATOM 246 CG LYS A 18 -4.128 -4.497 0.851 1.00 0.00 C ATOM 247 CD LYS A 18 -4.831 -5.146 2.030 1.00 0.00 C ATOM 248 CE LYS A 18 -5.941 -6.081 1.572 1.00 0.00 C ATOM 249 NZ LYS A 18 -7.267 -5.405 1.559 1.00 0.00 N ATOM 0 H LYS A 18 -1.789 -4.173 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.930 -1.943 1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.232 -2.717 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.903 -2.431 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.802 -4.471 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.268 -5.102 0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.107 -5.703 2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.248 -4.374 2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.713 -6.453 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.982 -6.947 2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.996 -6.076 1.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.497 -5.073 2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.237 -4.594 0.909 1.00 0.00 H new ATOM 263 N ILE A 19 -0.578 -4.126 2.880 1.00 0.00 N ATOM 264 CA ILE A 19 -0.123 -4.922 4.009 1.00 0.00 C ATOM 265 C ILE A 19 0.597 -4.056 5.042 1.00 0.00 C ATOM 266 O ILE A 19 0.731 -4.442 6.203 1.00 0.00 O ATOM 267 CB ILE A 19 0.816 -6.058 3.565 1.00 0.00 C ATOM 268 CG1 ILE A 19 0.423 -6.570 2.175 1.00 0.00 C ATOM 269 CG2 ILE A 19 0.792 -7.192 4.586 1.00 0.00 C ATOM 270 CD1 ILE A 19 1.214 -7.786 1.728 1.00 0.00 C ATOM 0 H ILE A 19 0.165 -3.832 2.246 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.014 -5.358 4.460 1.00 0.00 H new ATOM 0 HB ILE A 19 1.832 -5.667 3.507 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.638 -6.818 2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.563 -5.769 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.460 -7.989 4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.121 -6.816 5.555 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.222 -7.582 4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.882 -8.092 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.275 -7.538 1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.054 -8.603 2.432 1.00 0.00 H new ATOM 282 N ASP A 20 1.065 -2.887 4.610 1.00 0.00 N ATOM 283 CA ASP A 20 1.776 -1.973 5.499 1.00 0.00 C ATOM 284 C ASP A 20 0.984 -1.718 6.780 1.00 0.00 C ATOM 285 O ASP A 20 -0.048 -1.058 6.761 1.00 0.00 O ATOM 286 CB ASP A 20 2.049 -0.646 4.789 1.00 0.00 C ATOM 287 CG ASP A 20 2.991 0.210 5.572 1.00 0.00 C ATOM 288 OD1 ASP A 20 4.222 0.051 5.424 1.00 0.00 O ATOM 289 OD2 ASP A 20 2.501 1.074 6.330 1.00 0.00 O ATOM 0 H ASP A 20 0.965 -2.551 3.652 1.00 0.00 H new ATOM 0 HA ASP A 20 2.723 -2.441 5.768 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.467 -0.840 3.801 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.110 -0.113 4.639 1.00 0.00 H new ATOM 294 N ARG A 21 1.487 -2.245 7.891 1.00 0.00 N ATOM 295 CA ARG A 21 0.832 -2.080 9.180 1.00 0.00 C ATOM 296 C ARG A 21 0.907 -0.624 9.635 1.00 0.00 C ATOM 297 O ARG A 21 1.824 0.074 9.269 1.00 0.00 O ATOM 298 CB ARG A 21 1.484 -2.992 10.219 1.00 0.00 C ATOM 299 CG ARG A 21 0.769 -4.322 10.387 1.00 0.00 C ATOM 300 CD ARG A 21 1.755 -5.460 10.627 1.00 0.00 C ATOM 301 NE ARG A 21 2.844 -5.455 9.652 1.00 0.00 N ATOM 302 CZ ARG A 21 2.749 -5.977 8.431 1.00 0.00 C ATOM 303 NH1 ARG A 21 1.616 -6.536 8.029 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.792 -5.933 7.610 1.00 0.00 N ATOM 0 H ARG A 21 2.348 -2.791 7.923 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.217 -2.356 9.076 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.519 -3.178 9.930 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.509 -2.477 11.179 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.073 -4.259 11.224 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.178 -4.533 9.496 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.168 -5.376 11.632 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.228 -6.413 10.577 1.00 0.00 H new ATOM 0 HE ARG A 21 3.729 -5.026 9.923 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.812 -6.567 8.656 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.548 -6.935 7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.664 -5.500 7.915 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.722 -6.332 6.674 1.00 0.00 H new ATOM 318 N ILE A 22 -0.068 -0.217 10.436 1.00 0.00 N ATOM 319 CA ILE A 22 -0.118 1.130 10.936 1.00 0.00 C ATOM 320 C ILE A 22 -0.065 2.131 9.779 1.00 0.00 C ATOM 321 O ILE A 22 0.101 1.743 8.625 1.00 0.00 O ATOM 322 CB ILE A 22 1.044 1.429 11.911 1.00 0.00 C ATOM 323 CG1 ILE A 22 1.484 0.160 12.642 1.00 0.00 C ATOM 324 CG2 ILE A 22 0.632 2.500 12.913 1.00 0.00 C ATOM 325 CD1 ILE A 22 2.631 0.381 13.603 1.00 0.00 C ATOM 0 H ILE A 22 -0.835 -0.812 10.749 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.058 1.233 11.478 1.00 0.00 H new ATOM 0 HB ILE A 22 1.889 1.798 11.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.634 -0.246 13.191 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.776 -0.590 11.907 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.460 2.700 13.593 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.370 3.415 12.381 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.230 2.153 13.483 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.889 -0.562 14.085 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.496 0.758 13.057 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.336 1.107 14.361 1.00 0.00 H new ATOM 337 N GLY A 23 -0.212 3.413 10.098 1.00 0.00 N ATOM 338 CA GLY A 23 -0.183 4.434 9.068 1.00 0.00 C ATOM 339 C GLY A 23 -1.299 5.428 9.211 1.00 0.00 C ATOM 340 O GLY A 23 -2.395 5.191 8.732 1.00 0.00 O ATOM 0 H GLY A 23 -0.350 3.761 11.047 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.772 4.957 9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.247 3.959 8.089 1.00 0.00 H new ATOM 344 N SER A 24 -1.020 6.546 9.877 1.00 0.00 N ATOM 345 CA SER A 24 -2.017 7.589 10.090 1.00 0.00 C ATOM 346 C SER A 24 -2.771 7.891 8.805 1.00 0.00 C ATOM 347 O SER A 24 -3.992 7.748 8.749 1.00 0.00 O ATOM 348 CB SER A 24 -1.343 8.859 10.610 1.00 0.00 C ATOM 349 OG SER A 24 -0.715 9.574 9.557 1.00 0.00 O ATOM 0 H SER A 24 -0.106 6.752 10.280 1.00 0.00 H new ATOM 0 HA SER A 24 -2.732 7.232 10.831 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.084 9.495 11.094 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.604 8.598 11.367 1.00 0.00 H new ATOM 0 HG SER A 24 -0.293 10.382 9.916 1.00 0.00 H new ATOM 355 N HIS A 25 -2.050 8.314 7.773 1.00 0.00 N ATOM 356 CA HIS A 25 -2.661 8.637 6.493 1.00 0.00 C ATOM 357 C HIS A 25 -2.488 7.490 5.501 1.00 0.00 C ATOM 358 O HIS A 25 -3.440 6.769 5.201 1.00 0.00 O ATOM 359 CB HIS A 25 -2.059 9.921 5.922 1.00 0.00 C ATOM 360 CG HIS A 25 -3.074 10.841 5.314 1.00 0.00 C ATOM 361 ND1 HIS A 25 -3.043 11.227 3.990 1.00 0.00 N ATOM 362 CD2 HIS A 25 -4.156 11.449 5.852 1.00 0.00 C ATOM 363 CE1 HIS A 25 -4.058 12.031 3.743 1.00 0.00 C ATOM 364 NE2 HIS A 25 -4.750 12.184 4.857 1.00 0.00 N ATOM 0 H HIS A 25 -1.038 8.441 7.800 1.00 0.00 H new ATOM 0 HA HIS A 25 -3.727 8.791 6.658 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.532 10.449 6.716 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.318 9.660 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.491 11.370 6.876 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.285 12.487 2.791 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.589 12.755 4.961 1.00 0.00 H new ATOM 373 N SER A 26 -1.279 7.322 4.995 1.00 0.00 N ATOM 374 CA SER A 26 -0.981 6.257 4.041 1.00 0.00 C ATOM 375 C SER A 26 -1.899 6.328 2.836 1.00 0.00 C ATOM 376 O SER A 26 -2.863 7.102 2.826 1.00 0.00 O ATOM 377 CB SER A 26 -1.104 4.889 4.713 1.00 0.00 C ATOM 378 OG SER A 26 -0.595 3.861 3.878 1.00 0.00 O ATOM 0 H SER A 26 -0.480 7.911 5.228 1.00 0.00 H new ATOM 0 HA SER A 26 0.044 6.394 3.698 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.562 4.895 5.659 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.150 4.688 4.946 1.00 0.00 H new ATOM 0 HG SER A 26 -0.684 2.997 4.332 1.00 0.00 H new ATOM 384 N GLY A 27 -1.613 5.519 1.821 1.00 0.00 N ATOM 385 CA GLY A 27 -2.438 5.508 0.628 1.00 0.00 C ATOM 386 C GLY A 27 -2.256 4.247 -0.179 1.00 0.00 C ATOM 387 O GLY A 27 -2.411 4.261 -1.379 1.00 0.00 O ATOM 0 H GLY A 27 -0.825 4.871 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.486 5.608 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.192 6.371 0.010 1.00 0.00 H new ATOM 391 N LEU A 28 -1.928 3.146 0.485 1.00 0.00 N ATOM 392 CA LEU A 28 -1.723 1.871 -0.172 1.00 0.00 C ATOM 393 C LEU A 28 -3.050 1.276 -0.612 1.00 0.00 C ATOM 394 O LEU A 28 -4.119 1.794 -0.315 1.00 0.00 O ATOM 395 CB LEU A 28 -0.998 0.888 0.731 1.00 0.00 C ATOM 396 CG LEU A 28 0.201 1.450 1.461 1.00 0.00 C ATOM 397 CD1 LEU A 28 1.080 0.318 1.960 1.00 0.00 C ATOM 398 CD2 LEU A 28 0.993 2.383 0.556 1.00 0.00 C ATOM 0 H LEU A 28 -1.797 3.117 1.496 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.102 2.055 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.705 0.505 1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.673 0.039 0.130 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.150 2.027 2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.942 0.731 2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.509 -0.313 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.422 -0.278 1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.851 2.776 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.339 1.833 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.356 3.208 0.238 1.00 0.00 H new ATOM 410 N GLY A 29 -2.971 0.181 -1.364 1.00 0.00 N ATOM 411 CA GLY A 29 -4.167 -0.434 -1.860 1.00 0.00 C ATOM 412 C GLY A 29 -4.329 -0.283 -3.360 1.00 0.00 C ATOM 413 O GLY A 29 -5.448 -0.283 -3.875 1.00 0.00 O ATOM 0 H GLY A 29 -2.102 -0.281 -1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.157 -1.494 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.030 0.006 -1.360 1.00 0.00 H new ATOM 417 N CYS A 30 -3.209 -0.157 -4.064 1.00 0.00 N ATOM 418 CA CYS A 30 -3.230 -0.014 -5.512 1.00 0.00 C ATOM 419 C CYS A 30 -3.512 -1.333 -6.197 1.00 0.00 C ATOM 420 O CYS A 30 -4.121 -1.375 -7.267 1.00 0.00 O ATOM 421 CB CYS A 30 -1.897 0.536 -6.006 1.00 0.00 C ATOM 422 SG CYS A 30 -2.056 2.064 -6.986 1.00 0.00 S ATOM 0 H CYS A 30 -2.275 -0.151 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.032 0.681 -5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.253 0.730 -5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.402 -0.224 -6.611 1.00 0.00 H new ATOM 427 N ASN A 31 -3.072 -2.419 -5.575 1.00 0.00 N ATOM 428 CA ASN A 31 -3.278 -3.755 -6.125 1.00 0.00 C ATOM 429 C ASN A 31 -4.672 -4.268 -5.795 1.00 0.00 C ATOM 430 O ASN A 31 -5.463 -3.576 -5.153 1.00 0.00 O ATOM 431 CB ASN A 31 -2.222 -4.722 -5.582 1.00 0.00 C ATOM 432 CG ASN A 31 -0.962 -4.735 -6.426 1.00 0.00 C ATOM 433 OD1 ASN A 31 -0.768 -5.627 -7.251 1.00 0.00 O ATOM 434 ND2 ASN A 31 -0.110 -3.746 -6.220 1.00 0.00 N ATOM 0 H ASN A 31 -2.569 -2.402 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.180 -3.694 -7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.968 -4.442 -4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.640 -5.728 -5.543 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.756 -3.698 -6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.318 -3.030 -5.523 1.00 0.00 H new ATOM 441 N LYS A 32 -4.967 -5.488 -6.232 1.00 0.00 N ATOM 442 CA LYS A 32 -6.272 -6.093 -5.984 1.00 0.00 C ATOM 443 C LYS A 32 -6.531 -6.228 -4.485 1.00 0.00 C ATOM 444 O LYS A 32 -5.802 -6.926 -3.781 1.00 0.00 O ATOM 445 CB LYS A 32 -6.350 -7.467 -6.651 1.00 0.00 C ATOM 446 CG LYS A 32 -6.878 -7.419 -8.078 1.00 0.00 C ATOM 447 CD LYS A 32 -6.902 -8.800 -8.708 1.00 0.00 C ATOM 448 CE LYS A 32 -7.525 -8.767 -10.095 1.00 0.00 C ATOM 449 NZ LYS A 32 -8.948 -8.331 -10.057 1.00 0.00 N ATOM 0 H LYS A 32 -4.322 -6.077 -6.759 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.036 -5.443 -6.410 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.358 -7.918 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.993 -8.115 -6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.884 -6.999 -8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.253 -6.756 -8.676 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.886 -9.189 -8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.465 -9.482 -8.071 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.955 -8.090 -10.732 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.461 -9.758 -10.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.410 -8.576 -10.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.437 -8.810 -9.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.992 -7.302 -9.914 1.00 0.00 H new