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= -4.05 K(o=-10,f=-11!) USER MOD Set 1.2: A 31 ASN : amide:sc= -6 K(o=-10,f=-23!) USER MOD Single : A 18 LYS NZ :NH3+ -114:sc= -1.16 (180deg=-1.49) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0881 USER MOD Single : A 25 HIS : no HD1:sc= -0.37 X(o=-0.37,f=-0.073) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0452) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.248 2.727 -10.765 1.00 0.00 N ATOM 180 CA GLY A 13 2.049 3.934 -9.986 1.00 0.00 C ATOM 181 C GLY A 13 1.275 3.682 -8.708 1.00 0.00 C ATOM 182 O GLY A 13 0.900 2.548 -8.416 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.019 4.367 -9.740 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.516 4.668 -10.590 1.00 0.00 H new ATOM 186 N CYS A 14 1.027 4.744 -7.948 1.00 0.00 N ATOM 187 CA CYS A 14 0.290 4.632 -6.693 1.00 0.00 C ATOM 188 C CYS A 14 1.008 3.710 -5.719 1.00 0.00 C ATOM 189 O CYS A 14 1.815 2.875 -6.121 1.00 0.00 O ATOM 190 CB CYS A 14 -1.096 4.110 -6.962 1.00 0.00 C ATOM 191 SG CYS A 14 -2.105 3.884 -5.466 1.00 0.00 S ATOM 0 H CYS A 14 1.325 5.692 -8.179 1.00 0.00 H new ATOM 0 HA CYS A 14 0.227 5.623 -6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.609 4.799 -7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.019 3.156 -7.483 1.00 0.00 H new ATOM 196 N PHE A 15 0.715 3.876 -4.434 1.00 0.00 N ATOM 197 CA PHE A 15 1.328 3.066 -3.391 1.00 0.00 C ATOM 198 C PHE A 15 1.195 1.575 -3.701 1.00 0.00 C ATOM 199 O PHE A 15 0.378 1.173 -4.528 1.00 0.00 O ATOM 200 CB PHE A 15 0.687 3.377 -2.035 1.00 0.00 C ATOM 201 CG PHE A 15 -0.760 3.607 -2.102 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.644 2.542 -2.162 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.271 4.896 -2.101 1.00 0.00 C ATOM 204 CE1 PHE A 15 -3.007 2.754 -2.221 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.633 5.116 -2.160 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.503 4.044 -2.221 1.00 0.00 C ATOM 0 H PHE A 15 0.052 4.570 -4.089 1.00 0.00 H new ATOM 0 HA PHE A 15 2.389 3.313 -3.352 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.883 2.549 -1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.166 4.259 -1.611 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.262 1.532 -2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.596 5.738 -2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.684 1.914 -2.267 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.018 6.125 -2.158 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.568 4.214 -2.269 1.00 0.00 H new ATOM 216 N GLY A 16 2.015 0.765 -3.041 1.00 0.00 N ATOM 217 CA GLY A 16 1.978 -0.635 -3.263 1.00 0.00 C ATOM 218 C GLY A 16 0.804 -1.304 -2.568 1.00 0.00 C ATOM 219 O GLY A 16 -0.131 -0.636 -2.139 1.00 0.00 O ATOM 0 H GLY A 16 2.703 1.074 -2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.920 -0.828 -4.334 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.908 -1.080 -2.909 1.00 0.00 H new ATOM 223 N HIS A 17 0.859 -2.627 -2.465 1.00 0.00 N ATOM 224 CA HIS A 17 -0.197 -3.390 -1.823 1.00 0.00 C ATOM 225 C HIS A 17 -0.402 -2.935 -0.381 1.00 0.00 C ATOM 226 O HIS A 17 0.363 -2.131 0.131 1.00 0.00 O ATOM 227 CB HIS A 17 0.135 -4.882 -1.857 1.00 0.00 C ATOM 228 CG HIS A 17 0.649 -5.357 -3.180 1.00 0.00 C ATOM 229 ND1 HIS A 17 -0.171 -5.773 -4.203 1.00 0.00 N ATOM 230 CD2 HIS A 17 1.913 -5.478 -3.646 1.00 0.00 C ATOM 231 CE1 HIS A 17 0.562 -6.130 -5.242 1.00 0.00 C ATOM 232 NE2 HIS A 17 1.834 -5.962 -4.929 1.00 0.00 N ATOM 0 H HIS A 17 1.629 -3.193 -2.821 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.122 -3.216 -2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.880 -5.096 -1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.759 -5.450 -1.600 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.190 -5.801 -4.165 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.818 -5.238 -3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.186 -6.496 -6.186 1.00 0.00 H new ATOM 241 N LYS A 18 -1.418 -3.455 0.230 1.00 0.00 N ATOM 242 CA LYS A 18 -1.726 -3.103 1.598 1.00 0.00 C ATOM 243 C LYS A 18 -1.058 -4.067 2.575 1.00 0.00 C ATOM 244 O LYS A 18 -1.703 -4.598 3.481 1.00 0.00 O ATOM 245 CB LYS A 18 -3.245 -3.102 1.819 1.00 0.00 C ATOM 246 CG LYS A 18 -3.883 -4.471 1.644 1.00 0.00 C ATOM 247 CD LYS A 18 -4.467 -4.640 0.273 1.00 0.00 C ATOM 248 CE LYS A 18 -4.255 -6.051 -0.240 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.894 -6.248 -1.572 1.00 0.00 N ATOM 0 H LYS A 18 -2.057 -4.129 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.338 -2.102 1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.458 -2.736 2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.706 -2.403 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.136 -5.245 1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.665 -4.606 2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.533 -4.415 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.007 -3.928 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.187 -6.256 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.669 -6.765 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.673 -6.932 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.267 -5.340 -1.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.189 -6.610 -2.245 1.00 0.00 H new ATOM 263 N ILE A 19 0.206 -4.287 2.382 1.00 0.00 N ATOM 264 CA ILE A 19 0.959 -5.186 3.243 1.00 0.00 C ATOM 265 C ILE A 19 1.139 -4.587 4.635 1.00 0.00 C ATOM 266 O ILE A 19 0.979 -5.280 5.642 1.00 0.00 O ATOM 267 CB ILE A 19 2.348 -5.500 2.649 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.219 -5.904 1.179 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.026 -6.606 3.450 1.00 0.00 C ATOM 270 CD1 ILE A 19 3.535 -6.283 0.534 1.00 0.00 C ATOM 0 H ILE A 19 0.753 -3.860 1.634 1.00 0.00 H new ATOM 0 HA ILE A 19 0.386 -6.110 3.317 1.00 0.00 H new ATOM 0 HB ILE A 19 2.964 -4.603 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.531 -6.746 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.776 -5.078 0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.005 -6.818 3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.145 -6.285 4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.413 -7.507 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.364 -6.557 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.219 -5.436 0.578 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.970 -7.129 1.066 1.00 0.00 H new ATOM 282 N ASP A 20 1.475 -3.303 4.682 1.00 0.00 N ATOM 283 CA ASP A 20 1.677 -2.614 5.953 1.00 0.00 C ATOM 284 C ASP A 20 0.343 -2.246 6.591 1.00 0.00 C ATOM 285 O ASP A 20 -0.530 -1.763 5.915 1.00 0.00 O ATOM 286 CB ASP A 20 2.520 -1.356 5.743 1.00 0.00 C ATOM 287 CG ASP A 20 3.462 -1.090 6.902 1.00 0.00 C ATOM 288 OD1 ASP A 20 4.399 -1.892 7.102 1.00 0.00 O ATOM 289 OD2 ASP A 20 3.260 -0.111 7.610 1.00 0.00 O ATOM 0 H ASP A 20 1.613 -2.719 3.858 1.00 0.00 H new ATOM 0 HA ASP A 20 2.205 -3.290 6.626 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.098 -1.459 4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.861 -0.498 5.610 1.00 0.00 H new ATOM 294 N ARG A 21 0.235 -2.476 7.895 1.00 0.00 N ATOM 295 CA ARG A 21 -0.954 -2.174 8.622 1.00 0.00 C ATOM 296 C ARG A 21 -0.960 -0.718 9.091 1.00 0.00 C ATOM 297 O ARG A 21 0.074 -0.113 9.281 1.00 0.00 O ATOM 298 CB ARG A 21 -1.106 -3.111 9.821 1.00 0.00 C ATOM 299 CG ARG A 21 -2.064 -4.265 9.574 1.00 0.00 C ATOM 300 CD ARG A 21 -1.542 -5.201 8.498 1.00 0.00 C ATOM 301 NE ARG A 21 -1.914 -6.591 8.751 1.00 0.00 N ATOM 302 CZ ARG A 21 -1.315 -7.635 8.183 1.00 0.00 C ATOM 303 NH1 ARG A 21 -0.342 -7.447 7.332 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.713 -8.865 8.474 1.00 0.00 N ATOM 0 H ARG A 21 0.981 -2.878 8.462 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.799 -2.321 7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.127 -3.512 10.084 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.456 -2.536 10.678 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.213 -4.820 10.500 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.037 -3.874 9.277 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.933 -4.892 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.456 -5.121 8.444 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.678 -6.772 9.402 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.041 -6.500 7.103 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.117 -8.247 6.897 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.478 -9.011 9.133 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.255 -9.666 8.039 1.00 0.00 H new ATOM 318 N ILE A 22 -2.155 -0.168 9.276 1.00 0.00 N ATOM 319 CA ILE A 22 -2.304 1.185 9.725 1.00 0.00 C ATOM 320 C ILE A 22 -1.542 2.137 8.809 1.00 0.00 C ATOM 321 O ILE A 22 -0.820 1.707 7.909 1.00 0.00 O ATOM 322 CB ILE A 22 -1.808 1.377 11.176 1.00 0.00 C ATOM 323 CG1 ILE A 22 -1.952 0.110 11.980 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.573 2.505 11.849 1.00 0.00 C ATOM 325 CD1 ILE A 22 -1.469 0.223 13.410 1.00 0.00 C ATOM 0 H ILE A 22 -3.036 -0.657 9.116 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.370 1.410 9.696 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.749 1.633 11.133 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.001 -0.186 11.985 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.398 -0.687 11.483 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.214 2.630 12.871 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.419 3.431 11.295 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.636 2.265 11.865 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.608 -0.732 13.918 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.411 0.487 13.417 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.039 0.995 13.927 1.00 0.00 H new ATOM 337 N GLY A 23 -1.705 3.435 9.040 1.00 0.00 N ATOM 338 CA GLY A 23 -1.026 4.428 8.228 1.00 0.00 C ATOM 339 C GLY A 23 -1.814 5.714 8.106 1.00 0.00 C ATOM 340 O GLY A 23 -2.646 5.859 7.209 1.00 0.00 O ATOM 0 H GLY A 23 -2.297 3.818 9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.050 4.643 8.664 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.848 4.019 7.233 1.00 0.00 H new ATOM 344 N SER A 24 -1.549 6.656 9.007 1.00 0.00 N ATOM 345 CA SER A 24 -2.240 7.940 9.001 1.00 0.00 C ATOM 346 C SER A 24 -1.989 8.683 7.689 1.00 0.00 C ATOM 347 O SER A 24 -2.905 8.865 6.887 1.00 0.00 O ATOM 348 CB SER A 24 -1.778 8.796 10.182 1.00 0.00 C ATOM 349 OG SER A 24 -1.345 7.988 11.258 1.00 0.00 O ATOM 0 H SER A 24 -0.859 6.553 9.751 1.00 0.00 H new ATOM 0 HA SER A 24 -3.310 7.752 9.095 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.966 9.450 9.865 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.595 9.438 10.511 1.00 0.00 H new ATOM 0 HG SER A 24 -1.053 8.559 11.999 1.00 0.00 H new ATOM 355 N HIS A 25 -0.747 9.104 7.485 1.00 0.00 N ATOM 356 CA HIS A 25 -0.374 9.825 6.273 1.00 0.00 C ATOM 357 C HIS A 25 -0.346 8.888 5.069 1.00 0.00 C ATOM 358 O HIS A 25 -1.044 9.115 4.080 1.00 0.00 O ATOM 359 CB HIS A 25 0.956 10.493 6.452 1.00 0.00 C ATOM 360 CG HIS A 25 1.059 11.830 5.784 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.243 12.343 5.298 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.146 12.765 5.527 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.027 13.532 4.770 1.00 0.00 C ATOM 364 NE2 HIS A 25 0.761 13.812 4.893 1.00 0.00 N ATOM 0 H HIS A 25 0.019 8.959 8.142 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.126 10.592 6.086 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.150 10.614 7.518 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.735 9.840 6.059 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.903 12.707 5.777 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.773 14.166 4.313 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.305 14.666 4.572 1.00 0.00 H new ATOM 373 N SER A 26 0.436 7.840 5.163 1.00 0.00 N ATOM 374 CA SER A 26 0.547 6.870 4.081 1.00 0.00 C ATOM 375 C SER A 26 -0.762 6.205 3.789 1.00 0.00 C ATOM 376 O SER A 26 -1.732 6.402 4.523 1.00 0.00 O ATOM 377 CB SER A 26 1.587 5.806 4.438 1.00 0.00 C ATOM 378 OG SER A 26 1.315 5.228 5.704 1.00 0.00 O ATOM 0 H SER A 26 1.011 7.629 5.979 1.00 0.00 H new ATOM 0 HA SER A 26 0.857 7.412 3.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.593 5.029 3.674 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.581 6.253 4.445 1.00 0.00 H new ATOM 0 HG SER A 26 1.993 4.550 5.907 1.00 0.00 H new ATOM 384 N GLY A 27 -0.813 5.424 2.718 1.00 0.00 N ATOM 385 CA GLY A 27 -2.044 4.744 2.350 1.00 0.00 C ATOM 386 C GLY A 27 -1.819 3.659 1.318 1.00 0.00 C ATOM 387 O GLY A 27 -2.253 3.782 0.188 1.00 0.00 O ATOM 0 H GLY A 27 -0.024 5.248 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.494 4.306 3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.755 5.472 1.959 1.00 0.00 H new ATOM 391 N LEU A 28 -1.138 2.596 1.722 1.00 0.00 N ATOM 392 CA LEU A 28 -0.850 1.483 0.821 1.00 0.00 C ATOM 393 C LEU A 28 -2.116 0.697 0.509 1.00 0.00 C ATOM 394 O LEU A 28 -3.152 0.887 1.147 1.00 0.00 O ATOM 395 CB LEU A 28 0.170 0.557 1.440 1.00 0.00 C ATOM 396 CG LEU A 28 1.296 1.260 2.198 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.348 0.256 2.641 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.922 2.347 1.332 1.00 0.00 C ATOM 0 H LEU A 28 -0.774 2.478 2.667 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.452 1.897 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.342 -0.120 2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.608 -0.056 0.653 1.00 0.00 H new ATOM 0 HG LEU A 28 0.875 1.729 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.142 0.774 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.890 -0.486 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.767 -0.241 1.766 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.722 2.838 1.886 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.330 1.900 0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.162 3.081 1.064 1.00 0.00 H new ATOM 410 N GLY A 29 -2.028 -0.154 -0.447 1.00 0.00 N ATOM 411 CA GLY A 29 -3.173 -0.955 -0.830 1.00 0.00 C ATOM 412 C GLY A 29 -3.752 -0.539 -2.166 1.00 0.00 C ATOM 413 O GLY A 29 -4.937 -0.230 -2.266 1.00 0.00 O ATOM 0 H GLY A 29 -1.182 -0.327 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.880 -2.004 -0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.943 -0.873 -0.063 1.00 0.00 H new ATOM 417 N CYS A 30 -2.916 -0.528 -3.197 1.00 0.00 N ATOM 418 CA CYS A 30 -3.348 -0.143 -4.534 1.00 0.00 C ATOM 419 C CYS A 30 -3.392 -1.358 -5.461 1.00 0.00 C ATOM 420 O CYS A 30 -4.469 -1.822 -5.839 1.00 0.00 O ATOM 421 CB CYS A 30 -2.416 0.888 -5.110 1.00 0.00 C ATOM 422 SG CYS A 30 -3.274 2.283 -5.907 1.00 0.00 S ATOM 0 H CYS A 30 -1.930 -0.783 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.350 0.279 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.777 1.272 -4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.764 0.409 -5.840 1.00 0.00 H new ATOM 427 N ASN A 31 -2.221 -1.863 -5.819 1.00 0.00 N ATOM 428 CA ASN A 31 -2.121 -3.018 -6.696 1.00 0.00 C ATOM 429 C ASN A 31 -2.679 -4.268 -6.022 1.00 0.00 C ATOM 430 O ASN A 31 -2.665 -4.378 -4.799 1.00 0.00 O ATOM 431 CB ASN A 31 -0.686 -3.245 -7.096 1.00 0.00 C ATOM 432 CG ASN A 31 0.251 -3.176 -5.911 1.00 0.00 C ATOM 433 OD1 ASN A 31 -0.172 -3.249 -4.757 1.00 0.00 O ATOM 434 ND2 ASN A 31 1.543 -3.031 -6.192 1.00 0.00 N ATOM 0 H ASN A 31 -1.323 -1.488 -5.513 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.714 -2.817 -7.588 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.593 -4.220 -7.575 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.393 -2.498 -7.834 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.226 -2.976 -5.437 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.851 -2.975 -7.163 1.00 0.00 H new ATOM 441 N LYS A 32 -3.166 -5.199 -6.832 1.00 0.00 N ATOM 442 CA LYS A 32 -3.731 -6.443 -6.313 1.00 0.00 C ATOM 443 C LYS A 32 -3.169 -7.645 -7.056 1.00 0.00 C ATOM 444 O LYS A 32 -2.632 -7.516 -8.158 1.00 0.00 O ATOM 445 CB LYS A 32 -5.254 -6.422 -6.430 1.00 0.00 C ATOM 446 CG LYS A 32 -5.934 -7.569 -5.702 1.00 0.00 C ATOM 447 CD LYS A 32 -5.580 -7.576 -4.223 1.00 0.00 C ATOM 448 CE LYS A 32 -6.340 -8.661 -3.472 1.00 0.00 C ATOM 449 NZ LYS A 32 -7.784 -8.322 -3.321 1.00 0.00 N ATOM 0 H LYS A 32 -3.182 -5.119 -7.849 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.456 -6.528 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.628 -5.478 -6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.530 -6.457 -7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.015 -7.486 -5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.636 -8.516 -6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.508 -7.733 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.809 -6.603 -3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.243 -9.607 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.895 -8.801 -2.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.243 -9.023 -2.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.876 -7.376 -2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.242 -8.330 -4.255 1.00 0.00 H new