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 : no HE2:sc= -0.997 K(o=-2.1,f=-8.2!) USER MOD Set 1.2: A 31 ASN : amide:sc= -1.11 K(o=-2.1,f=-5.9!) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.0276 (180deg=-0.395) USER MOD Single : A 24 SER OG : rot 180:sc= 0 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.061 1.764 -10.631 1.00 0.00 N ATOM 180 CA GLY A 13 2.662 2.876 -9.910 1.00 0.00 C ATOM 181 C GLY A 13 2.082 3.044 -8.518 1.00 0.00 C ATOM 182 O GLY A 13 2.275 2.191 -7.653 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.738 2.718 -9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.513 3.795 -10.476 1.00 0.00 H new ATOM 186 N CYS A 14 1.361 4.142 -8.308 1.00 0.00 N ATOM 187 CA CYS A 14 0.750 4.425 -7.022 1.00 0.00 C ATOM 188 C CYS A 14 1.722 4.227 -5.869 1.00 0.00 C ATOM 189 O CYS A 14 2.905 3.975 -6.080 1.00 0.00 O ATOM 190 CB CYS A 14 -0.474 3.552 -6.857 1.00 0.00 C ATOM 191 SG CYS A 14 -0.243 2.036 -5.861 1.00 0.00 S ATOM 0 H CYS A 14 1.188 4.852 -9.020 1.00 0.00 H new ATOM 0 HA CYS A 14 0.458 5.475 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.263 4.148 -6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.827 3.263 -7.847 1.00 0.00 H new ATOM 196 N PHE A 15 1.216 4.349 -4.644 1.00 0.00 N ATOM 197 CA PHE A 15 2.039 4.191 -3.451 1.00 0.00 C ATOM 198 C PHE A 15 2.743 2.833 -3.455 1.00 0.00 C ATOM 199 O PHE A 15 2.373 1.932 -4.211 1.00 0.00 O ATOM 200 CB PHE A 15 1.189 4.338 -2.190 1.00 0.00 C ATOM 201 CG PHE A 15 -0.152 3.740 -2.304 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.322 2.429 -2.713 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.276 4.495 -2.010 1.00 0.00 C ATOM 204 CE1 PHE A 15 -1.584 1.877 -2.822 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.543 3.953 -2.116 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.698 2.640 -2.525 1.00 0.00 C ATOM 0 H PHE A 15 0.236 4.558 -4.453 1.00 0.00 H new ATOM 0 HA PHE A 15 2.797 4.975 -3.456 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.713 3.875 -1.354 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.085 5.397 -1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.544 1.829 -2.950 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.160 5.521 -1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.700 0.851 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.410 4.553 -1.880 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.686 2.213 -2.612 1.00 0.00 H new ATOM 216 N GLY A 16 3.758 2.697 -2.609 1.00 0.00 N ATOM 217 CA GLY A 16 4.497 1.449 -2.529 1.00 0.00 C ATOM 218 C GLY A 16 3.609 0.260 -2.241 1.00 0.00 C ATOM 219 O GLY A 16 2.477 0.415 -1.777 1.00 0.00 O ATOM 0 H GLY A 16 4.083 3.428 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.025 1.284 -3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.253 1.529 -1.748 1.00 0.00 H new ATOM 223 N HIS A 17 4.124 -0.909 -2.515 1.00 0.00 N ATOM 224 CA HIS A 17 3.380 -2.137 -2.285 1.00 0.00 C ATOM 225 C HIS A 17 3.045 -2.301 -0.809 1.00 0.00 C ATOM 226 O HIS A 17 3.419 -1.471 0.016 1.00 0.00 O ATOM 227 CB HIS A 17 4.184 -3.339 -2.774 1.00 0.00 C ATOM 228 CG HIS A 17 4.094 -3.559 -4.252 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.918 -3.434 -4.962 1.00 0.00 N ATOM 230 CD2 HIS A 17 5.040 -3.898 -5.156 1.00 0.00 C ATOM 231 CE1 HIS A 17 3.146 -3.686 -6.236 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.427 -3.971 -6.384 1.00 0.00 N ATOM 0 H HIS A 17 5.059 -1.046 -2.899 1.00 0.00 H new ATOM 0 HA HIS A 17 2.447 -2.079 -2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.230 -3.202 -2.498 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.833 -4.234 -2.260 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.013 -3.185 -4.563 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.085 -4.078 -4.951 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.409 -3.663 -7.025 1.00 0.00 H new ATOM 241 N LYS A 18 2.336 -3.380 -0.493 1.00 0.00 N ATOM 242 CA LYS A 18 1.940 -3.671 0.846 1.00 0.00 C ATOM 243 C LYS A 18 0.762 -2.801 1.263 1.00 0.00 C ATOM 244 O LYS A 18 0.937 -1.652 1.670 1.00 0.00 O ATOM 245 CB LYS A 18 3.110 -3.469 1.804 1.00 0.00 C ATOM 246 CG LYS A 18 3.009 -4.303 3.072 1.00 0.00 C ATOM 247 CD LYS A 18 4.381 -4.567 3.675 1.00 0.00 C ATOM 248 CE LYS A 18 4.997 -3.299 4.243 1.00 0.00 C ATOM 249 NZ LYS A 18 5.835 -2.589 3.236 1.00 0.00 N ATOM 0 H LYS A 18 2.027 -4.071 -1.177 1.00 0.00 H new ATOM 0 HA LYS A 18 1.629 -4.715 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.038 -3.717 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.169 -2.415 2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.383 -3.786 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.520 -5.251 2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.295 -5.315 4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.040 -4.982 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.205 -2.635 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.607 -3.549 5.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.527 -1.985 3.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.337 -3.285 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.227 -2.000 2.631 1.00 0.00 H new ATOM 263 N ILE A 19 -0.425 -3.357 1.158 1.00 0.00 N ATOM 264 CA ILE A 19 -1.633 -2.639 1.521 1.00 0.00 C ATOM 265 C ILE A 19 -1.492 -1.943 2.875 1.00 0.00 C ATOM 266 O ILE A 19 -1.909 -0.804 3.047 1.00 0.00 O ATOM 267 CB ILE A 19 -2.848 -3.578 1.564 1.00 0.00 C ATOM 268 CG1 ILE A 19 -2.977 -4.352 0.247 1.00 0.00 C ATOM 269 CG2 ILE A 19 -4.120 -2.790 1.839 1.00 0.00 C ATOM 270 CD1 ILE A 19 -4.199 -5.242 0.181 1.00 0.00 C ATOM 0 H ILE A 19 -0.583 -4.308 0.823 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.788 -1.884 0.751 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.700 -4.293 2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.011 -3.642 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.085 -4.963 0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.971 -3.471 1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.032 -2.281 2.799 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.270 -2.053 1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.223 -5.757 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.158 -5.976 0.986 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.098 -4.635 0.289 1.00 0.00 H new ATOM 282 N ASP A 20 -0.897 -2.644 3.832 1.00 0.00 N ATOM 283 CA ASP A 20 -0.694 -2.100 5.174 1.00 0.00 C ATOM 284 C ASP A 20 -1.955 -1.445 5.703 1.00 0.00 C ATOM 285 O ASP A 20 -2.223 -0.275 5.428 1.00 0.00 O ATOM 286 CB ASP A 20 0.438 -1.094 5.147 1.00 0.00 C ATOM 287 CG ASP A 20 0.567 -0.315 6.444 1.00 0.00 C ATOM 288 OD1 ASP A 20 1.230 -0.819 7.374 1.00 0.00 O ATOM 289 OD2 ASP A 20 0.005 0.769 6.527 1.00 0.00 O ATOM 0 H ASP A 20 -0.545 -3.593 3.706 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.440 -2.924 5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.375 -1.614 4.947 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.278 -0.397 4.325 1.00 0.00 H new ATOM 294 N ARG A 21 -2.736 -2.209 6.461 1.00 0.00 N ATOM 295 CA ARG A 21 -3.981 -1.706 7.033 1.00 0.00 C ATOM 296 C ARG A 21 -3.731 -0.457 7.875 1.00 0.00 C ATOM 297 O ARG A 21 -3.495 -0.550 9.079 1.00 0.00 O ATOM 298 CB ARG A 21 -4.653 -2.786 7.878 1.00 0.00 C ATOM 299 CG ARG A 21 -5.863 -3.420 7.207 1.00 0.00 C ATOM 300 CD ARG A 21 -5.991 -4.893 7.569 1.00 0.00 C ATOM 301 NE ARG A 21 -7.388 -5.293 7.723 1.00 0.00 N ATOM 302 CZ ARG A 21 -7.773 -6.543 7.984 1.00 0.00 C ATOM 303 NH1 ARG A 21 -6.871 -7.508 8.117 1.00 0.00 N ATOM 304 NH2 ARG A 21 -9.060 -6.826 8.109 1.00 0.00 N ATOM 0 H ARG A 21 -2.528 -3.180 6.694 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.645 -1.437 6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.924 -3.564 8.104 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.961 -2.352 8.829 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.767 -2.890 7.508 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.777 -3.316 6.125 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.522 -5.500 6.795 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.452 -5.088 8.496 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.108 -4.577 7.626 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.878 -7.295 8.020 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.171 -8.462 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.757 -6.088 8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.355 -7.782 8.309 1.00 0.00 H new ATOM 318 N ILE A 22 -3.785 0.673 7.232 1.00 0.00 N ATOM 319 CA ILE A 22 -3.564 1.942 7.923 1.00 0.00 C ATOM 320 C ILE A 22 -2.233 1.939 8.672 1.00 0.00 C ATOM 321 O ILE A 22 -1.564 0.922 8.742 1.00 0.00 O ATOM 322 CB ILE A 22 -4.701 2.266 8.916 1.00 0.00 C ATOM 323 CG1 ILE A 22 -6.016 1.618 8.476 1.00 0.00 C ATOM 324 CG2 ILE A 22 -4.872 3.772 9.054 1.00 0.00 C ATOM 325 CD1 ILE A 22 -7.169 1.886 9.419 1.00 0.00 C ATOM 0 H ILE A 22 -3.978 0.758 6.234 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.545 2.712 7.152 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.429 1.854 9.888 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.277 1.984 7.483 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.870 0.541 8.391 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.677 3.984 9.757 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.945 4.211 9.421 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.117 4.201 8.082 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.067 1.396 9.044 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.929 1.495 10.408 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.342 2.960 9.486 1.00 0.00 H new ATOM 337 N GLY A 23 -1.864 3.087 9.226 1.00 0.00 N ATOM 338 CA GLY A 23 -0.646 3.194 9.954 1.00 0.00 C ATOM 339 C GLY A 23 -0.415 4.581 10.507 1.00 0.00 C ATOM 340 O GLY A 23 -0.696 4.849 11.674 1.00 0.00 O ATOM 0 H GLY A 23 -2.406 3.949 9.174 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.654 2.477 10.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.186 2.924 9.304 1.00 0.00 H new ATOM 344 N SER A 24 0.102 5.474 9.672 1.00 0.00 N ATOM 345 CA SER A 24 0.376 6.843 10.083 1.00 0.00 C ATOM 346 C SER A 24 -0.365 7.840 9.200 1.00 0.00 C ATOM 347 O SER A 24 -1.416 8.322 9.567 1.00 0.00 O ATOM 348 CB SER A 24 1.881 7.116 10.028 1.00 0.00 C ATOM 349 OG SER A 24 2.531 6.205 9.164 1.00 0.00 O ATOM 0 H SER A 24 0.341 5.272 8.701 1.00 0.00 H new ATOM 0 HA SER A 24 0.024 6.966 11.107 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.057 8.136 9.686 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.305 7.038 11.029 1.00 0.00 H new ATOM 0 HG SER A 24 3.491 6.401 9.144 1.00 0.00 H new ATOM 355 N HIS A 25 0.201 8.143 8.040 1.00 0.00 N ATOM 356 CA HIS A 25 -0.392 9.081 7.108 1.00 0.00 C ATOM 357 C HIS A 25 -0.676 8.407 5.769 1.00 0.00 C ATOM 358 O HIS A 25 -1.781 8.475 5.262 1.00 0.00 O ATOM 359 CB HIS A 25 0.517 10.280 6.891 1.00 0.00 C ATOM 360 CG HIS A 25 -0.195 11.582 6.779 1.00 0.00 C ATOM 361 ND1 HIS A 25 -0.802 12.005 5.616 1.00 0.00 N ATOM 362 CD2 HIS A 25 -0.405 12.561 7.691 1.00 0.00 C ATOM 363 CE1 HIS A 25 -1.354 13.186 5.821 1.00 0.00 C ATOM 364 NE2 HIS A 25 -1.128 13.543 7.070 1.00 0.00 N ATOM 0 H HIS A 25 1.084 7.743 7.722 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.332 9.425 7.540 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.225 10.337 7.718 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.099 10.119 5.983 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.065 12.566 8.716 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.899 13.763 5.089 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.442 14.411 7.504 1.00 0.00 H new ATOM 373 N SER A 26 0.317 7.767 5.206 1.00 0.00 N ATOM 374 CA SER A 26 0.184 7.080 3.924 1.00 0.00 C ATOM 375 C SER A 26 -1.024 6.187 3.904 1.00 0.00 C ATOM 376 O SER A 26 -1.692 6.008 4.920 1.00 0.00 O ATOM 377 CB SER A 26 1.432 6.242 3.639 1.00 0.00 C ATOM 378 OG SER A 26 1.738 6.244 2.252 1.00 0.00 O ATOM 0 H SER A 26 1.248 7.701 5.617 1.00 0.00 H new ATOM 0 HA SER A 26 0.067 7.843 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.277 6.638 4.202 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.273 5.219 3.979 1.00 0.00 H new ATOM 0 HG SER A 26 2.540 5.704 2.093 1.00 0.00 H new ATOM 384 N GLY A 27 -1.321 5.629 2.731 1.00 0.00 N ATOM 385 CA GLY A 27 -2.478 4.763 2.596 1.00 0.00 C ATOM 386 C GLY A 27 -2.295 3.731 1.506 1.00 0.00 C ATOM 387 O GLY A 27 -3.048 3.704 0.529 1.00 0.00 O ATOM 0 H GLY A 27 -0.782 5.762 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.665 4.258 3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.359 5.367 2.378 1.00 0.00 H new ATOM 391 N LEU A 28 -1.293 2.873 1.670 1.00 0.00 N ATOM 392 CA LEU A 28 -1.006 1.827 0.690 1.00 0.00 C ATOM 393 C LEU A 28 -2.254 1.001 0.387 1.00 0.00 C ATOM 394 O LEU A 28 -3.277 1.134 1.060 1.00 0.00 O ATOM 395 CB LEU A 28 0.079 0.915 1.192 1.00 0.00 C ATOM 396 CG LEU A 28 1.252 1.631 1.869 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.376 0.658 2.164 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.755 2.780 1.004 1.00 0.00 C ATOM 0 H LEU A 28 -0.664 2.880 2.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.674 2.318 -0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.356 0.210 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.461 0.331 0.354 1.00 0.00 H new ATOM 0 HG LEU A 28 0.897 2.043 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.199 1.187 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.013 -0.127 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.726 0.213 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.588 3.274 1.504 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.088 2.392 0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.949 3.497 0.847 1.00 0.00 H new ATOM 410 N GLY A 29 -2.166 0.173 -0.597 1.00 0.00 N ATOM 411 CA GLY A 29 -3.295 -0.646 -0.972 1.00 0.00 C ATOM 412 C GLY A 29 -3.583 -0.593 -2.462 1.00 0.00 C ATOM 413 O GLY A 29 -4.578 -0.023 -2.886 1.00 0.00 O ATOM 0 H GLY A 29 -1.329 0.036 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.104 -1.678 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.177 -0.316 -0.423 1.00 0.00 H new ATOM 417 N CYS A 30 -2.704 -1.204 -3.256 1.00 0.00 N ATOM 418 CA CYS A 30 -2.867 -1.223 -4.701 1.00 0.00 C ATOM 419 C CYS A 30 -3.048 -2.649 -5.214 1.00 0.00 C ATOM 420 O CYS A 30 -3.949 -2.922 -6.007 1.00 0.00 O ATOM 421 CB CYS A 30 -1.655 -0.575 -5.374 1.00 0.00 C ATOM 422 SG CYS A 30 -1.992 1.037 -6.087 1.00 0.00 S ATOM 0 H CYS A 30 -1.874 -1.691 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.763 -0.655 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.855 -0.477 -4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.289 -1.238 -6.158 1.00 0.00 H new ATOM 427 N ASN A 31 -2.190 -3.549 -4.750 1.00 0.00 N ATOM 428 CA ASN A 31 -2.247 -4.946 -5.155 1.00 0.00 C ATOM 429 C ASN A 31 -3.623 -5.541 -4.863 1.00 0.00 C ATOM 430 O ASN A 31 -4.514 -4.856 -4.364 1.00 0.00 O ATOM 431 CB ASN A 31 -1.177 -5.744 -4.429 1.00 0.00 C ATOM 432 CG ASN A 31 0.165 -5.058 -4.466 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.485 -4.345 -5.418 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.958 -5.273 -3.430 1.00 0.00 N ATOM 0 H ASN A 31 -1.443 -3.334 -4.090 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.068 -4.997 -6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.478 -5.894 -3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.092 -6.731 -4.883 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.881 -4.840 -3.395 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.647 -5.872 -2.665 1.00 0.00 H new ATOM 441 N LYS A 32 -3.786 -6.823 -5.175 1.00 0.00 N ATOM 442 CA LYS A 32 -5.052 -7.509 -4.950 1.00 0.00 C ATOM 443 C LYS A 32 -5.416 -7.501 -3.468 1.00 0.00 C ATOM 444 O LYS A 32 -4.541 -7.526 -2.600 1.00 0.00 O ATOM 445 CB LYS A 32 -4.969 -8.953 -5.455 1.00 0.00 C ATOM 446 CG LYS A 32 -6.284 -9.710 -5.350 1.00 0.00 C ATOM 447 CD LYS A 32 -7.276 -9.255 -6.408 1.00 0.00 C ATOM 448 CE LYS A 32 -7.268 -10.182 -7.612 1.00 0.00 C ATOM 449 NZ LYS A 32 -8.225 -11.309 -7.451 1.00 0.00 N ATOM 0 H LYS A 32 -3.057 -7.407 -5.584 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.828 -6.980 -5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.644 -8.947 -6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.206 -9.485 -4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.099 -10.779 -5.459 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.713 -9.560 -4.359 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.278 -9.222 -5.979 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.032 -8.241 -6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.522 -9.615 -8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.263 -10.577 -7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.189 -11.918 -8.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.968 -11.865 -6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.188 -10.933 -7.336 1.00 0.00 H new