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 Set 1.1: A 17 HIS : no HD1:sc= -5.09! C(o=-13!,f=-15!) USER MOD Set 1.2: A 31 ASN : amide:sc= -8.07! C(o=-13!,f=-25!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.5 USER MOD Single : A 25 HIS : no HD1:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -111:sc= -0.0165 (180deg=-0.517) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.566 4.392 -10.908 1.00 0.00 N ATOM 180 CA GLY A 13 1.251 4.038 -10.410 1.00 0.00 C ATOM 181 C GLY A 13 1.072 4.377 -8.942 1.00 0.00 C ATOM 182 O GLY A 13 1.972 4.945 -8.316 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.493 4.559 -10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.087 2.970 -10.555 1.00 0.00 H new ATOM 186 N CYS A 14 -0.081 4.030 -8.393 1.00 0.00 N ATOM 187 CA CYS A 14 -0.372 4.298 -6.991 1.00 0.00 C ATOM 188 C CYS A 14 0.467 3.415 -6.076 1.00 0.00 C ATOM 189 O CYS A 14 1.312 2.653 -6.545 1.00 0.00 O ATOM 190 CB CYS A 14 -1.829 4.073 -6.705 1.00 0.00 C ATOM 191 SG CYS A 14 -2.445 2.441 -7.230 1.00 0.00 S ATOM 0 H CYS A 14 -0.833 3.561 -8.897 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.121 5.341 -6.795 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.000 4.187 -5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.411 4.847 -7.205 1.00 0.00 H new ATOM 196 N PHE A 15 0.233 3.524 -4.774 1.00 0.00 N ATOM 197 CA PHE A 15 0.970 2.736 -3.788 1.00 0.00 C ATOM 198 C PHE A 15 1.027 1.264 -4.196 1.00 0.00 C ATOM 199 O PHE A 15 0.140 0.764 -4.887 1.00 0.00 O ATOM 200 CB PHE A 15 0.330 2.873 -2.400 1.00 0.00 C ATOM 201 CG PHE A 15 -1.120 3.121 -2.419 1.00 0.00 C ATOM 202 CD1 PHE A 15 -2.012 2.071 -2.526 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.618 4.411 -2.326 1.00 0.00 C ATOM 204 CE1 PHE A 15 -3.375 2.299 -2.545 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.976 4.648 -2.344 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.860 3.585 -2.456 1.00 0.00 C ATOM 0 H PHE A 15 -0.463 4.152 -4.373 1.00 0.00 H new ATOM 0 HA PHE A 15 1.989 3.122 -3.745 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.523 1.962 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.819 3.689 -1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.639 1.060 -2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.933 5.242 -2.238 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.060 1.468 -2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.350 5.658 -2.271 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.925 3.765 -2.473 1.00 0.00 H new ATOM 216 N GLY A 16 2.084 0.576 -3.768 1.00 0.00 N ATOM 217 CA GLY A 16 2.242 -0.792 -4.110 1.00 0.00 C ATOM 218 C GLY A 16 1.562 -1.722 -3.125 1.00 0.00 C ATOM 219 O GLY A 16 0.771 -1.288 -2.292 1.00 0.00 O ATOM 0 H GLY A 16 2.828 0.962 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.834 -0.963 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.305 -1.031 -4.155 1.00 0.00 H new ATOM 223 N HIS A 17 1.878 -3.010 -3.228 1.00 0.00 N ATOM 224 CA HIS A 17 1.301 -4.022 -2.353 1.00 0.00 C ATOM 225 C HIS A 17 1.613 -3.722 -0.890 1.00 0.00 C ATOM 226 O HIS A 17 2.289 -2.748 -0.567 1.00 0.00 O ATOM 227 CB HIS A 17 1.834 -5.410 -2.721 1.00 0.00 C ATOM 228 CG HIS A 17 1.902 -5.661 -4.194 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.826 -6.105 -4.934 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.930 -5.541 -5.070 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.188 -6.244 -6.196 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.459 -5.905 -6.304 1.00 0.00 N ATOM 0 H HIS A 17 2.536 -3.378 -3.915 1.00 0.00 H new ATOM 0 HA HIS A 17 0.219 -4.005 -2.488 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.830 -5.531 -2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.197 -6.167 -2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.934 -5.218 -4.838 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.552 -6.578 -7.003 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.003 -5.913 -7.167 1.00 0.00 H new ATOM 241 N LYS A 18 1.105 -4.579 -0.012 1.00 0.00 N ATOM 242 CA LYS A 18 1.314 -4.431 1.395 1.00 0.00 C ATOM 243 C LYS A 18 0.457 -3.301 1.959 1.00 0.00 C ATOM 244 O LYS A 18 0.922 -2.172 2.112 1.00 0.00 O ATOM 245 CB LYS A 18 2.789 -4.168 1.697 1.00 0.00 C ATOM 246 CG LYS A 18 3.217 -4.631 3.081 1.00 0.00 C ATOM 247 CD LYS A 18 4.475 -3.911 3.544 1.00 0.00 C ATOM 248 CE LYS A 18 4.143 -2.756 4.472 1.00 0.00 C ATOM 249 NZ LYS A 18 5.346 -2.262 5.196 1.00 0.00 N ATOM 0 H LYS A 18 0.541 -5.389 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 18 1.017 -5.363 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.400 -4.672 0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.986 -3.100 1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.411 -4.451 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.396 -5.706 3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.131 -4.615 4.057 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.022 -3.538 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.706 -1.941 3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.391 -3.075 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.077 -1.474 5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.748 -3.033 5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.054 -1.934 4.509 1.00 0.00 H new ATOM 263 N ILE A 19 -0.762 -3.618 2.266 1.00 0.00 N ATOM 264 CA ILE A 19 -1.687 -2.638 2.814 1.00 0.00 C ATOM 265 C ILE A 19 -1.142 -2.015 4.096 1.00 0.00 C ATOM 266 O ILE A 19 -1.403 -0.851 4.396 1.00 0.00 O ATOM 267 CB ILE A 19 -3.066 -3.262 3.113 1.00 0.00 C ATOM 268 CG1 ILE A 19 -3.594 -3.998 1.878 1.00 0.00 C ATOM 269 CG2 ILE A 19 -4.053 -2.193 3.567 1.00 0.00 C ATOM 270 CD1 ILE A 19 -4.989 -4.558 2.055 1.00 0.00 C ATOM 0 H ILE A 19 -1.155 -4.552 2.150 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.802 -1.864 2.055 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.952 -3.983 3.923 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.591 -3.314 1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.913 -4.813 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.019 -2.654 3.773 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.679 -1.714 4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.167 -1.446 2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.296 -5.065 1.140 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.994 -5.267 2.883 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.683 -3.745 2.270 1.00 0.00 H new ATOM 282 N ASP A 20 -0.400 -2.804 4.841 1.00 0.00 N ATOM 283 CA ASP A 20 0.183 -2.335 6.085 1.00 0.00 C ATOM 284 C ASP A 20 -0.863 -1.877 7.063 1.00 0.00 C ATOM 285 O ASP A 20 -1.995 -1.601 6.669 1.00 0.00 O ATOM 286 CB ASP A 20 1.166 -1.198 5.792 1.00 0.00 C ATOM 287 CG ASP A 20 1.542 -0.396 7.027 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.188 -0.970 7.929 1.00 0.00 O ATOM 289 OD2 ASP A 20 1.189 0.764 7.091 1.00 0.00 O ATOM 0 H ASP A 20 -0.184 -3.774 4.610 1.00 0.00 H new ATOM 0 HA ASP A 20 0.709 -3.172 6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.070 -1.614 5.348 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.727 -0.529 5.052 1.00 0.00 H new ATOM 294 N ARG A 21 -0.536 -1.810 8.342 1.00 0.00 N ATOM 295 CA ARG A 21 -1.447 -1.388 9.375 1.00 0.00 C ATOM 296 C ARG A 21 -1.448 0.112 9.524 1.00 0.00 C ATOM 297 O ARG A 21 -0.564 0.775 9.058 1.00 0.00 O ATOM 298 CB ARG A 21 -1.098 -2.047 10.712 1.00 0.00 C ATOM 299 CG ARG A 21 -1.967 -3.254 11.036 1.00 0.00 C ATOM 300 CD ARG A 21 -1.940 -4.281 9.916 1.00 0.00 C ATOM 301 NE ARG A 21 -0.667 -4.992 9.853 1.00 0.00 N ATOM 302 CZ ARG A 21 -0.321 -5.929 10.727 1.00 0.00 C ATOM 303 NH1 ARG A 21 -1.094 -6.263 11.734 1.00 0.00 N ATOM 304 NH2 ARG A 21 0.850 -6.523 10.600 1.00 0.00 N ATOM 0 H ARG A 21 0.391 -2.054 8.692 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.447 -1.704 9.078 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.053 -2.355 10.695 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.200 -1.311 11.509 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.620 -3.715 11.961 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.993 -2.929 11.207 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.748 -4.998 10.063 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.124 -3.783 8.964 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.015 -4.759 9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.992 -5.798 11.864 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.796 -6.988 12.387 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.475 -6.260 9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.130 -7.245 11.264 1.00 0.00 H new ATOM 318 N ILE A 22 -2.479 0.617 10.183 1.00 0.00 N ATOM 319 CA ILE A 22 -2.603 2.053 10.400 1.00 0.00 C ATOM 320 C ILE A 22 -2.531 2.816 9.076 1.00 0.00 C ATOM 321 O ILE A 22 -2.269 2.229 8.027 1.00 0.00 O ATOM 322 CB ILE A 22 -1.514 2.595 11.351 1.00 0.00 C ATOM 323 CG1 ILE A 22 -1.056 1.510 12.330 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.026 3.810 12.111 1.00 0.00 C ATOM 325 CD1 ILE A 22 -0.007 1.970 13.284 1.00 0.00 C ATOM 0 H ILE A 22 -3.238 0.060 10.575 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.577 2.210 10.863 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.657 2.896 10.748 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.918 1.155 12.895 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.673 0.660 11.764 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.245 4.179 12.776 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.299 4.593 11.404 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.901 3.530 12.698 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.268 1.149 13.946 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.872 2.298 12.728 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.392 2.800 13.876 1.00 0.00 H new ATOM 337 N GLY A 23 -2.764 4.122 9.131 1.00 0.00 N ATOM 338 CA GLY A 23 -2.720 4.935 7.933 1.00 0.00 C ATOM 339 C GLY A 23 -2.273 6.356 8.208 1.00 0.00 C ATOM 340 O GLY A 23 -2.887 7.315 7.733 1.00 0.00 O ATOM 0 H GLY A 23 -2.983 4.632 9.987 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.041 4.478 7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.708 4.952 7.473 1.00 0.00 H new ATOM 344 N SER A 24 -1.202 6.498 8.983 1.00 0.00 N ATOM 345 CA SER A 24 -0.701 7.805 9.325 1.00 0.00 C ATOM 346 C SER A 24 -0.338 8.595 8.071 1.00 0.00 C ATOM 347 O SER A 24 -0.873 9.678 7.833 1.00 0.00 O ATOM 348 CB SER A 24 0.525 7.651 10.222 1.00 0.00 C ATOM 349 OG SER A 24 1.671 7.296 9.469 1.00 0.00 O ATOM 0 H SER A 24 -0.673 5.721 9.380 1.00 0.00 H new ATOM 0 HA SER A 24 -1.479 8.355 9.854 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.710 8.585 10.752 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.333 6.889 10.977 1.00 0.00 H new ATOM 0 HG SER A 24 2.441 7.206 10.068 1.00 0.00 H new ATOM 355 N HIS A 25 0.572 8.045 7.277 1.00 0.00 N ATOM 356 CA HIS A 25 1.006 8.696 6.044 1.00 0.00 C ATOM 357 C HIS A 25 0.789 7.790 4.842 1.00 0.00 C ATOM 358 O HIS A 25 0.071 8.143 3.905 1.00 0.00 O ATOM 359 CB HIS A 25 2.483 9.084 6.147 1.00 0.00 C ATOM 360 CG HIS A 25 2.814 10.360 5.436 1.00 0.00 C ATOM 361 ND1 HIS A 25 3.933 11.119 5.729 1.00 0.00 N ATOM 362 CD2 HIS A 25 2.171 11.017 4.439 1.00 0.00 C ATOM 363 CE1 HIS A 25 3.962 12.176 4.945 1.00 0.00 C ATOM 364 NE2 HIS A 25 2.903 12.140 4.152 1.00 0.00 N ATOM 0 H HIS A 25 1.025 7.150 7.463 1.00 0.00 H new ATOM 0 HA HIS A 25 0.406 9.596 5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.753 9.182 7.199 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.092 8.279 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.252 10.712 3.960 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.722 12.943 4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 25 2.669 12.835 3.443 1.00 0.00 H new ATOM 373 N SER A 26 1.414 6.615 4.868 1.00 0.00 N ATOM 374 CA SER A 26 1.286 5.653 3.779 1.00 0.00 C ATOM 375 C SER A 26 -0.163 5.239 3.584 1.00 0.00 C ATOM 376 O SER A 26 -0.922 5.233 4.529 1.00 0.00 O ATOM 377 CB SER A 26 2.148 4.421 4.059 1.00 0.00 C ATOM 378 OG SER A 26 3.455 4.791 4.471 1.00 0.00 O ATOM 0 H SER A 26 2.015 6.307 5.633 1.00 0.00 H new ATOM 0 HA SER A 26 1.632 6.132 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.678 3.814 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.208 3.804 3.162 1.00 0.00 H new ATOM 0 HG SER A 26 3.984 3.984 4.645 1.00 0.00 H new ATOM 384 N GLY A 27 -0.509 4.891 2.349 1.00 0.00 N ATOM 385 CA GLY A 27 -1.837 4.474 2.049 1.00 0.00 C ATOM 386 C GLY A 27 -1.879 3.337 1.053 1.00 0.00 C ATOM 387 O GLY A 27 -2.552 3.427 0.036 1.00 0.00 O ATOM 0 H GLY A 27 0.127 4.896 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.333 4.165 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.399 5.320 1.653 1.00 0.00 H new ATOM 391 N LEU A 28 -1.166 2.260 1.359 1.00 0.00 N ATOM 392 CA LEU A 28 -1.118 1.097 0.480 1.00 0.00 C ATOM 393 C LEU A 28 -2.511 0.506 0.290 1.00 0.00 C ATOM 394 O LEU A 28 -3.489 0.996 0.853 1.00 0.00 O ATOM 395 CB LEU A 28 -0.206 0.061 1.052 1.00 0.00 C ATOM 396 CG LEU A 28 1.235 0.483 1.307 1.00 0.00 C ATOM 397 CD1 LEU A 28 1.699 1.468 0.246 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.364 1.090 2.697 1.00 0.00 C ATOM 0 H LEU A 28 -0.612 2.167 2.210 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.739 1.417 -0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.631 -0.284 1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.196 -0.794 0.376 1.00 0.00 H new ATOM 0 HG LEU A 28 1.873 -0.399 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.731 1.758 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.637 1.000 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.063 2.353 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.398 1.388 2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.717 1.964 2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.070 0.353 3.444 1.00 0.00 H new ATOM 410 N GLY A 29 -2.594 -0.516 -0.477 1.00 0.00 N ATOM 411 CA GLY A 29 -3.871 -1.161 -0.733 1.00 0.00 C ATOM 412 C GLY A 29 -4.379 -0.912 -2.139 1.00 0.00 C ATOM 413 O GLY A 29 -5.582 -0.729 -2.349 1.00 0.00 O ATOM 0 H GLY A 29 -1.799 -0.943 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.770 -2.234 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.607 -0.799 -0.015 1.00 0.00 H new ATOM 417 N CYS A 30 -3.467 -0.903 -3.108 1.00 0.00 N ATOM 418 CA CYS A 30 -3.835 -0.679 -4.501 1.00 0.00 C ATOM 419 C CYS A 30 -3.858 -1.995 -5.271 1.00 0.00 C ATOM 420 O CYS A 30 -4.924 -2.526 -5.584 1.00 0.00 O ATOM 421 CB CYS A 30 -2.853 0.262 -5.157 1.00 0.00 C ATOM 422 SG CYS A 30 -3.609 1.836 -5.679 1.00 0.00 S ATOM 0 H CYS A 30 -2.469 -1.048 -2.953 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.831 -0.237 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.039 0.470 -4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.414 -0.229 -6.026 1.00 0.00 H new ATOM 427 N ASN A 31 -2.675 -2.517 -5.568 1.00 0.00 N ATOM 428 CA ASN A 31 -2.548 -3.769 -6.298 1.00 0.00 C ATOM 429 C ASN A 31 -2.863 -4.961 -5.399 1.00 0.00 C ATOM 430 O ASN A 31 -2.771 -4.867 -4.172 1.00 0.00 O ATOM 431 CB ASN A 31 -1.138 -3.906 -6.867 1.00 0.00 C ATOM 432 CG ASN A 31 -0.082 -3.577 -5.849 1.00 0.00 C ATOM 433 OD1 ASN A 31 -0.255 -3.789 -4.654 1.00 0.00 O ATOM 434 ND2 ASN A 31 1.022 -3.045 -6.324 1.00 0.00 N ATOM 0 H ASN A 31 -1.785 -2.089 -5.312 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.267 -3.757 -7.117 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.990 -4.925 -7.226 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.029 -3.246 -7.728 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.779 -2.790 -5.690 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.122 -2.887 -7.327 1.00 0.00 H new ATOM 441 N LYS A 32 -3.236 -6.078 -6.011 1.00 0.00 N ATOM 442 CA LYS A 32 -3.565 -7.288 -5.265 1.00 0.00 C ATOM 443 C LYS A 32 -2.412 -8.287 -5.313 1.00 0.00 C ATOM 444 O LYS A 32 -1.624 -8.297 -6.258 1.00 0.00 O ATOM 445 CB LYS A 32 -4.835 -7.932 -5.826 1.00 0.00 C ATOM 446 CG LYS A 32 -5.358 -9.082 -4.982 1.00 0.00 C ATOM 447 CD LYS A 32 -6.745 -9.514 -5.427 1.00 0.00 C ATOM 448 CE LYS A 32 -6.719 -10.088 -6.835 1.00 0.00 C ATOM 449 NZ LYS A 32 -7.038 -9.058 -7.862 1.00 0.00 N ATOM 0 H LYS A 32 -3.319 -6.172 -7.023 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.738 -7.007 -4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.611 -7.172 -5.910 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.634 -8.294 -6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.673 -9.927 -5.052 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.388 -8.782 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.136 -10.260 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.423 -8.661 -5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.734 -10.509 -7.037 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.436 -10.906 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.964 -9.266 -8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.065 -8.119 -7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.308 -9.068 -8.603 1.00 0.00 H new