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 : no HE2:sc= -1.06 K(o=-2.5,f=-8.3!) USER MOD Set 1.2: A 31 ASN : amide:sc= -1.44 K(o=-2.5,f=-6.3!) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0.0221 (180deg=-0.22) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0678 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+ -162:sc= -0.15 (180deg=-0.525) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.638 2.196 -10.867 1.00 0.00 N ATOM 180 CA GLY A 13 1.388 1.947 -10.182 1.00 0.00 C ATOM 181 C GLY A 13 1.153 2.907 -9.029 1.00 0.00 C ATOM 182 O GLY A 13 1.825 3.933 -8.925 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.566 2.030 -10.893 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.382 0.924 -9.805 1.00 0.00 H new ATOM 186 N CYS A 14 0.206 2.572 -8.164 1.00 0.00 N ATOM 187 CA CYS A 14 -0.110 3.412 -7.012 1.00 0.00 C ATOM 188 C CYS A 14 0.940 3.257 -5.922 1.00 0.00 C ATOM 189 O CYS A 14 1.984 2.638 -6.132 1.00 0.00 O ATOM 190 CB CYS A 14 -1.460 3.057 -6.453 1.00 0.00 C ATOM 191 SG CYS A 14 -2.709 2.670 -7.718 1.00 0.00 S ATOM 0 H CYS A 14 -0.358 1.725 -8.236 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.120 4.448 -7.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.352 2.199 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.819 3.887 -5.845 1.00 0.00 H new ATOM 196 N PHE A 15 0.655 3.820 -4.751 1.00 0.00 N ATOM 197 CA PHE A 15 1.577 3.746 -3.615 1.00 0.00 C ATOM 198 C PHE A 15 1.965 2.300 -3.328 1.00 0.00 C ATOM 199 O PHE A 15 1.532 1.376 -4.024 1.00 0.00 O ATOM 200 CB PHE A 15 0.957 4.378 -2.361 1.00 0.00 C ATOM 201 CG PHE A 15 -0.510 4.351 -2.337 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.205 3.190 -2.641 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.236 5.486 -2.006 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.584 3.159 -2.616 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.617 5.466 -1.984 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.291 4.302 -2.289 1.00 0.00 C ATOM 0 H PHE A 15 -0.206 4.333 -4.561 1.00 0.00 H new ATOM 0 HA PHE A 15 2.474 4.306 -3.880 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.333 3.857 -1.481 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.292 5.413 -2.286 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.658 2.296 -2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.713 6.399 -1.762 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.110 2.245 -2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.167 6.359 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.371 4.283 -2.273 1.00 0.00 H new ATOM 216 N GLY A 16 2.783 2.105 -2.296 1.00 0.00 N ATOM 217 CA GLY A 16 3.218 0.767 -1.932 1.00 0.00 C ATOM 218 C GLY A 16 2.067 -0.183 -1.823 1.00 0.00 C ATOM 219 O GLY A 16 0.905 0.205 -1.737 1.00 0.00 O ATOM 0 H GLY A 16 3.152 2.850 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.923 0.399 -2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.750 0.804 -0.981 1.00 0.00 H new ATOM 223 N HIS A 17 2.389 -1.471 -1.825 1.00 0.00 N ATOM 224 CA HIS A 17 1.379 -2.515 -1.724 1.00 0.00 C ATOM 225 C HIS A 17 0.626 -2.425 -0.403 1.00 0.00 C ATOM 226 O HIS A 17 0.944 -1.592 0.412 1.00 0.00 O ATOM 227 CB HIS A 17 2.034 -3.892 -1.856 1.00 0.00 C ATOM 228 CG HIS A 17 2.405 -4.249 -3.260 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.555 -4.068 -4.336 1.00 0.00 N ATOM 230 CD2 HIS A 17 3.545 -4.779 -3.770 1.00 0.00 C ATOM 231 CE1 HIS A 17 2.152 -4.473 -5.440 1.00 0.00 C ATOM 232 NE2 HIS A 17 3.359 -4.904 -5.122 1.00 0.00 N ATOM 0 H HIS A 17 3.346 -1.817 -1.896 1.00 0.00 H new ATOM 0 HA HIS A 17 0.664 -2.374 -2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.929 -3.920 -1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.352 -4.648 -1.466 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.613 -3.681 -4.284 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.431 -5.051 -3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.727 -4.455 -6.433 1.00 0.00 H new ATOM 241 N LYS A 18 -0.337 -3.281 -0.244 1.00 0.00 N ATOM 242 CA LYS A 18 -1.142 -3.304 0.939 1.00 0.00 C ATOM 243 C LYS A 18 -0.542 -4.249 1.976 1.00 0.00 C ATOM 244 O LYS A 18 -1.242 -5.082 2.552 1.00 0.00 O ATOM 245 CB LYS A 18 -2.575 -3.725 0.613 1.00 0.00 C ATOM 246 CG LYS A 18 -2.681 -5.110 0.021 1.00 0.00 C ATOM 247 CD LYS A 18 -4.130 -5.530 -0.149 1.00 0.00 C ATOM 248 CE LYS A 18 -4.866 -5.596 1.143 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.154 -6.445 2.136 1.00 0.00 N ATOM 0 H LYS A 18 -0.588 -3.988 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.163 -2.296 1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.173 -3.682 1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.005 -3.007 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.178 -5.134 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.167 -5.823 0.665 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.632 -4.826 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.166 -6.506 -0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.988 -4.590 1.545 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.866 -5.995 0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.782 -6.636 2.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.880 -7.344 1.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.302 -5.950 2.469 1.00 0.00 H new ATOM 263 N ILE A 19 0.724 -4.111 2.214 1.00 0.00 N ATOM 264 CA ILE A 19 1.420 -4.954 3.186 1.00 0.00 C ATOM 265 C ILE A 19 1.439 -4.294 4.559 1.00 0.00 C ATOM 266 O ILE A 19 1.309 -4.969 5.584 1.00 0.00 O ATOM 267 CB ILE A 19 2.870 -5.242 2.750 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.940 -5.466 1.235 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.409 -6.455 3.499 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.320 -5.841 0.743 1.00 0.00 C ATOM 0 H ILE A 19 1.318 -3.421 1.753 1.00 0.00 H new ATOM 0 HA ILE A 19 0.873 -5.896 3.239 1.00 0.00 H new ATOM 0 HB ILE A 19 3.489 -4.379 2.995 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.238 -6.253 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.616 -4.558 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.434 -6.651 3.184 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.390 -6.259 4.571 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.789 -7.324 3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.295 -5.984 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.022 -5.044 0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.639 -6.766 1.224 1.00 0.00 H new ATOM 282 N ASP A 20 1.600 -2.976 4.578 1.00 0.00 N ATOM 283 CA ASP A 20 1.636 -2.228 5.830 1.00 0.00 C ATOM 284 C ASP A 20 0.246 -2.079 6.418 1.00 0.00 C ATOM 285 O ASP A 20 -0.709 -1.937 5.687 1.00 0.00 O ATOM 286 CB ASP A 20 2.252 -0.847 5.600 1.00 0.00 C ATOM 287 CG ASP A 20 3.099 -0.391 6.772 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.902 -0.919 7.887 1.00 0.00 O ATOM 289 OD2 ASP A 20 3.963 0.475 6.574 1.00 0.00 O ATOM 0 H ASP A 20 1.708 -2.403 3.741 1.00 0.00 H new ATOM 0 HA ASP A 20 2.250 -2.785 6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.865 -0.871 4.699 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.457 -0.122 5.425 1.00 0.00 H new ATOM 294 N ARG A 21 0.158 -2.112 7.745 1.00 0.00 N ATOM 295 CA ARG A 21 -1.092 -1.982 8.431 1.00 0.00 C ATOM 296 C ARG A 21 -1.363 -0.526 8.807 1.00 0.00 C ATOM 297 O ARG A 21 -0.468 0.289 8.813 1.00 0.00 O ATOM 298 CB ARG A 21 -1.111 -2.857 9.686 1.00 0.00 C ATOM 299 CG ARG A 21 -1.858 -4.170 9.498 1.00 0.00 C ATOM 300 CD ARG A 21 -1.163 -5.070 8.490 1.00 0.00 C ATOM 301 NE ARG A 21 -1.436 -6.481 8.741 1.00 0.00 N ATOM 302 CZ ARG A 21 -0.702 -7.478 8.250 1.00 0.00 C ATOM 303 NH1 ARG A 21 0.329 -7.221 7.486 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.023 -8.736 8.522 1.00 0.00 N ATOM 0 H ARG A 21 0.962 -2.230 8.362 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.879 -2.316 7.755 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.085 -3.071 9.986 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.572 -2.299 10.501 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.935 -4.686 10.455 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.875 -3.966 9.164 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.492 -4.810 7.484 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.088 -4.896 8.529 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.236 -6.718 9.327 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.572 -6.255 7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.889 -7.986 7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.833 -8.941 9.108 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.460 -9.499 8.145 1.00 0.00 H new ATOM 318 N ILE A 22 -2.619 -0.226 9.118 1.00 0.00 N ATOM 319 CA ILE A 22 -3.014 1.097 9.497 1.00 0.00 C ATOM 320 C ILE A 22 -2.596 2.102 8.428 1.00 0.00 C ATOM 321 O ILE A 22 -1.915 1.758 7.467 1.00 0.00 O ATOM 322 CB ILE A 22 -2.401 1.520 10.852 1.00 0.00 C ATOM 323 CG1 ILE A 22 -2.163 0.317 11.747 1.00 0.00 C ATOM 324 CG2 ILE A 22 -3.311 2.517 11.550 1.00 0.00 C ATOM 325 CD1 ILE A 22 -1.549 0.643 13.092 1.00 0.00 C ATOM 0 H ILE A 22 -3.381 -0.904 9.110 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.099 1.087 9.599 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.438 1.991 10.654 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.113 -0.192 11.910 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.511 -0.384 11.225 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.869 2.808 12.503 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.433 3.400 10.922 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.285 2.060 11.726 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.415 -0.276 13.663 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.581 1.122 12.944 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.208 1.318 13.639 1.00 0.00 H new ATOM 337 N GLY A 23 -3.015 3.354 8.601 1.00 0.00 N ATOM 338 CA GLY A 23 -2.673 4.389 7.644 1.00 0.00 C ATOM 339 C GLY A 23 -2.441 5.734 8.299 1.00 0.00 C ATOM 340 O GLY A 23 -3.195 6.682 8.080 1.00 0.00 O ATOM 0 H GLY A 23 -3.585 3.668 9.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.775 4.094 7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.474 4.480 6.911 1.00 0.00 H new ATOM 344 N SER A 24 -1.391 5.821 9.108 1.00 0.00 N ATOM 345 CA SER A 24 -1.068 7.060 9.800 1.00 0.00 C ATOM 346 C SER A 24 -0.791 8.178 8.807 1.00 0.00 C ATOM 347 O SER A 24 -1.531 9.145 8.708 1.00 0.00 O ATOM 348 CB SER A 24 0.120 6.849 10.713 1.00 0.00 C ATOM 349 OG SER A 24 0.216 5.500 11.132 1.00 0.00 O ATOM 0 H SER A 24 -0.751 5.050 9.299 1.00 0.00 H new ATOM 0 HA SER A 24 -1.926 7.354 10.404 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.035 7.137 10.195 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.030 7.497 11.585 1.00 0.00 H new ATOM 0 HG SER A 24 0.994 5.394 11.719 1.00 0.00 H new ATOM 355 N HIS A 25 0.293 8.041 8.068 1.00 0.00 N ATOM 356 CA HIS A 25 0.677 9.036 7.080 1.00 0.00 C ATOM 357 C HIS A 25 0.369 8.550 5.665 1.00 0.00 C ATOM 358 O HIS A 25 -0.351 9.203 4.917 1.00 0.00 O ATOM 359 CB HIS A 25 2.166 9.363 7.204 1.00 0.00 C ATOM 360 CG HIS A 25 2.487 10.804 6.955 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.322 11.412 5.726 1.00 0.00 N ATOM 362 CD2 HIS A 25 2.966 11.763 7.787 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.686 12.678 5.812 1.00 0.00 C ATOM 364 NE2 HIS A 25 3.077 12.917 7.046 1.00 0.00 N ATOM 0 H HIS A 25 0.928 7.246 8.133 1.00 0.00 H new ATOM 0 HA HIS A 25 0.096 9.939 7.270 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.507 9.091 8.203 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.724 8.748 6.498 1.00 0.00 H new ATOM 0 HD2 HIS A 25 3.213 11.643 8.832 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.666 13.396 5.006 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.409 13.815 7.397 1.00 0.00 H new ATOM 373 N SER A 26 0.927 7.396 5.309 1.00 0.00 N ATOM 374 CA SER A 26 0.711 6.823 3.988 1.00 0.00 C ATOM 375 C SER A 26 -0.652 6.194 3.890 1.00 0.00 C ATOM 376 O SER A 26 -1.362 6.092 4.881 1.00 0.00 O ATOM 377 CB SER A 26 1.780 5.774 3.683 1.00 0.00 C ATOM 378 OG SER A 26 3.082 6.325 3.803 1.00 0.00 O ATOM 0 H SER A 26 1.530 6.842 5.917 1.00 0.00 H new ATOM 0 HA SER A 26 0.777 7.630 3.258 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.673 4.932 4.366 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.637 5.386 2.674 1.00 0.00 H new ATOM 0 HG SER A 26 3.749 5.635 3.605 1.00 0.00 H new ATOM 384 N GLY A 27 -1.010 5.772 2.681 1.00 0.00 N ATOM 385 CA GLY A 27 -2.308 5.160 2.474 1.00 0.00 C ATOM 386 C GLY A 27 -2.281 4.108 1.381 1.00 0.00 C ATOM 387 O GLY A 27 -2.997 4.215 0.394 1.00 0.00 O ATOM 0 H GLY A 27 -0.428 5.843 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.645 4.705 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.034 5.931 2.215 1.00 0.00 H new ATOM 391 N LEU A 28 -1.448 3.087 1.571 1.00 0.00 N ATOM 392 CA LEU A 28 -1.328 2.011 0.593 1.00 0.00 C ATOM 393 C LEU A 28 -2.679 1.365 0.317 1.00 0.00 C ATOM 394 O LEU A 28 -3.657 1.621 1.020 1.00 0.00 O ATOM 395 CB LEU A 28 -0.334 0.953 1.082 1.00 0.00 C ATOM 396 CG LEU A 28 0.892 1.498 1.757 1.00 0.00 C ATOM 397 CD1 LEU A 28 1.883 0.387 2.024 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.530 2.584 0.902 1.00 0.00 C ATOM 0 H LEU A 28 -0.849 2.983 2.390 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.959 2.445 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.847 0.287 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.023 0.347 0.231 1.00 0.00 H new ATOM 0 HG LEU A 28 0.597 1.937 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.766 0.797 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.425 -0.362 2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.173 -0.076 1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.417 2.969 1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.813 2.167 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.817 3.395 0.752 1.00 0.00 H new ATOM 410 N GLY A 29 -2.729 0.522 -0.676 1.00 0.00 N ATOM 411 CA GLY A 29 -3.968 -0.121 -1.025 1.00 0.00 C ATOM 412 C GLY A 29 -4.439 0.186 -2.424 1.00 0.00 C ATOM 413 O GLY A 29 -5.281 1.064 -2.609 1.00 0.00 O ATOM 0 H GLY A 29 -1.931 0.264 -1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.849 -1.199 -0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.738 0.185 -0.317 1.00 0.00 H new ATOM 417 N CYS A 30 -3.901 -0.482 -3.421 1.00 0.00 N ATOM 418 CA CYS A 30 -4.273 -0.258 -4.812 1.00 0.00 C ATOM 419 C CYS A 30 -4.169 -1.544 -5.617 1.00 0.00 C ATOM 420 O CYS A 30 -5.146 -1.990 -6.223 1.00 0.00 O ATOM 421 CB CYS A 30 -3.380 0.785 -5.435 1.00 0.00 C ATOM 422 SG CYS A 30 -4.226 1.831 -6.660 1.00 0.00 S ATOM 0 H CYS A 30 -3.189 -1.201 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.306 0.089 -4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.972 1.419 -4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.536 0.289 -5.914 1.00 0.00 H new ATOM 427 N ASN A 31 -2.985 -2.143 -5.619 1.00 0.00 N ATOM 428 CA ASN A 31 -2.754 -3.381 -6.348 1.00 0.00 C ATOM 429 C ASN A 31 -3.689 -4.488 -5.864 1.00 0.00 C ATOM 430 O ASN A 31 -4.401 -4.321 -4.870 1.00 0.00 O ATOM 431 CB ASN A 31 -1.299 -3.820 -6.182 1.00 0.00 C ATOM 432 CG ASN A 31 -0.322 -2.676 -6.393 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.229 -2.143 -5.437 1.00 0.00 O ATOM 434 ND2 ASN A 31 -0.117 -2.297 -7.648 1.00 0.00 N ATOM 0 H ASN A 31 -2.168 -1.789 -5.122 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.960 -3.198 -7.403 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.159 -4.235 -5.184 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.080 -4.617 -6.892 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.524 -1.530 -7.851 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.600 -2.773 -8.410 1.00 0.00 H new ATOM 441 N LYS A 32 -3.676 -5.618 -6.565 1.00 0.00 N ATOM 442 CA LYS A 32 -4.522 -6.748 -6.211 1.00 0.00 C ATOM 443 C LYS A 32 -5.992 -6.341 -6.170 1.00 0.00 C ATOM 444 O LYS A 32 -6.554 -6.115 -5.096 1.00 0.00 O ATOM 445 CB LYS A 32 -4.101 -7.317 -4.851 1.00 0.00 C ATOM 446 CG LYS A 32 -4.932 -8.498 -4.394 1.00 0.00 C ATOM 447 CD LYS A 32 -5.168 -8.471 -2.894 1.00 0.00 C ATOM 448 CE LYS A 32 -6.105 -9.585 -2.453 1.00 0.00 C ATOM 449 NZ LYS A 32 -7.394 -9.553 -3.197 1.00 0.00 N ATOM 0 H LYS A 32 -3.087 -5.773 -7.383 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.399 -7.515 -6.976 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.055 -7.620 -4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.167 -6.528 -4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.890 -8.492 -4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.428 -9.425 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.215 -8.569 -2.374 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.589 -7.507 -2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.621 -10.549 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.300 -9.494 -1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.107 -10.107 -2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.719 -8.569 -3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.258 -9.961 -4.144 1.00 0.00 H new