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= -0.183 X(o=-0.18,f=-0.42) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.52 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 9:sc= 0.562 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.654 F(o=-1.2,f=-0.65) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 1.956 3.599 -11.288 1.00 0.00 N ATOM 180 CA GLY A 13 2.910 3.393 -10.214 1.00 0.00 C ATOM 181 C GLY A 13 2.236 3.054 -8.899 1.00 0.00 C ATOM 182 O GLY A 13 2.451 1.975 -8.343 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.592 2.588 -10.487 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.512 4.293 -10.089 1.00 0.00 H new ATOM 186 N CYS A 14 1.421 3.974 -8.397 1.00 0.00 N ATOM 187 CA CYS A 14 0.737 3.765 -7.137 1.00 0.00 C ATOM 188 C CYS A 14 1.697 3.577 -5.990 1.00 0.00 C ATOM 189 O CYS A 14 2.847 3.191 -6.197 1.00 0.00 O ATOM 190 CB CYS A 14 -0.177 2.551 -7.245 1.00 0.00 C ATOM 191 SG CYS A 14 -1.044 2.126 -5.699 1.00 0.00 S ATOM 0 H CYS A 14 1.221 4.868 -8.845 1.00 0.00 H new ATOM 0 HA CYS A 14 0.151 4.660 -6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.917 2.736 -8.024 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.414 1.693 -7.564 1.00 0.00 H new ATOM 196 N PHE A 15 1.235 3.852 -4.774 1.00 0.00 N ATOM 197 CA PHE A 15 2.067 3.715 -3.585 1.00 0.00 C ATOM 198 C PHE A 15 2.649 2.307 -3.483 1.00 0.00 C ATOM 199 O PHE A 15 2.410 1.462 -4.348 1.00 0.00 O ATOM 200 CB PHE A 15 1.254 4.034 -2.325 1.00 0.00 C ATOM 201 CG PHE A 15 -0.133 3.557 -2.381 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.427 2.207 -2.281 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.178 4.455 -2.539 1.00 0.00 C ATOM 204 CE1 PHE A 15 -1.735 1.763 -2.338 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.488 4.016 -2.590 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.768 2.666 -2.492 1.00 0.00 C ATOM 0 H PHE A 15 0.285 4.172 -4.587 1.00 0.00 H new ATOM 0 HA PHE A 15 2.890 4.424 -3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.748 3.587 -1.462 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.252 5.113 -2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.374 1.494 -2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.966 5.511 -2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.949 0.707 -2.262 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.292 4.728 -2.706 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.790 2.319 -2.536 1.00 0.00 H new ATOM 216 N GLY A 16 3.418 2.066 -2.427 1.00 0.00 N ATOM 217 CA GLY A 16 4.030 0.762 -2.233 1.00 0.00 C ATOM 218 C GLY A 16 3.008 -0.317 -2.007 1.00 0.00 C ATOM 219 O GLY A 16 1.886 -0.063 -1.579 1.00 0.00 O ATOM 0 H GLY A 16 3.629 2.750 -1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.633 0.512 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.707 0.804 -1.380 1.00 0.00 H new ATOM 223 N HIS A 17 3.396 -1.536 -2.298 1.00 0.00 N ATOM 224 CA HIS A 17 2.516 -2.682 -2.122 1.00 0.00 C ATOM 225 C HIS A 17 2.376 -3.045 -0.652 1.00 0.00 C ATOM 226 O HIS A 17 2.979 -2.412 0.213 1.00 0.00 O ATOM 227 CB HIS A 17 3.048 -3.884 -2.905 1.00 0.00 C ATOM 228 CG HIS A 17 2.673 -3.865 -4.354 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.477 -3.357 -4.819 1.00 0.00 N ATOM 230 CD2 HIS A 17 3.345 -4.299 -5.447 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.430 -3.481 -6.133 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.550 -4.046 -6.538 1.00 0.00 N ATOM 0 H HIS A 17 4.321 -1.767 -2.661 1.00 0.00 H new ATOM 0 HA HIS A 17 1.532 -2.411 -2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.134 -3.912 -2.819 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.669 -4.800 -2.452 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.323 -4.758 -5.458 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.613 -3.172 -6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.788 -4.261 -7.506 1.00 0.00 H new ATOM 241 N LYS A 18 1.577 -4.070 -0.380 1.00 0.00 N ATOM 242 CA LYS A 18 1.346 -4.536 0.949 1.00 0.00 C ATOM 243 C LYS A 18 0.370 -3.620 1.671 1.00 0.00 C ATOM 244 O LYS A 18 0.751 -2.569 2.183 1.00 0.00 O ATOM 245 CB LYS A 18 2.656 -4.618 1.725 1.00 0.00 C ATOM 246 CG LYS A 18 2.629 -5.626 2.862 1.00 0.00 C ATOM 247 CD LYS A 18 3.520 -5.196 4.011 1.00 0.00 C ATOM 248 CE LYS A 18 3.322 -6.072 5.238 1.00 0.00 C ATOM 249 NZ LYS A 18 4.525 -6.099 6.109 1.00 0.00 N ATOM 0 H LYS A 18 1.074 -4.595 -1.095 1.00 0.00 H new ATOM 0 HA LYS A 18 0.913 -5.535 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.460 -4.880 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.891 -3.633 2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.606 -5.745 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.953 -6.599 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.563 -5.240 3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.307 -4.158 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.470 -5.706 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.081 -7.087 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.344 -6.708 6.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.334 -6.473 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.741 -5.135 6.433 1.00 0.00 H new ATOM 263 N ILE A 19 -0.865 -4.028 1.697 1.00 0.00 N ATOM 264 CA ILE A 19 -1.923 -3.254 2.350 1.00 0.00 C ATOM 265 C ILE A 19 -1.440 -2.639 3.664 1.00 0.00 C ATOM 266 O ILE A 19 -1.631 -1.448 3.908 1.00 0.00 O ATOM 267 CB ILE A 19 -3.164 -4.131 2.631 1.00 0.00 C ATOM 268 CG1 ILE A 19 -3.707 -4.714 1.322 1.00 0.00 C ATOM 269 CG2 ILE A 19 -4.242 -3.323 3.345 1.00 0.00 C ATOM 270 CD1 ILE A 19 -4.925 -5.595 1.515 1.00 0.00 C ATOM 0 H ILE A 19 -1.184 -4.900 1.274 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.195 -2.453 1.663 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.868 -4.953 3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.962 -3.897 0.647 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.921 -5.294 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.107 -3.958 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.851 -2.952 4.292 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.539 -2.481 2.720 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.257 -5.974 0.548 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.669 -6.432 2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.726 -5.013 1.971 1.00 0.00 H new ATOM 282 N ASP A 20 -0.815 -3.460 4.504 1.00 0.00 N ATOM 283 CA ASP A 20 -0.308 -2.997 5.786 1.00 0.00 C ATOM 284 C ASP A 20 -1.434 -2.410 6.634 1.00 0.00 C ATOM 285 O ASP A 20 -2.497 -2.057 6.123 1.00 0.00 O ATOM 286 CB ASP A 20 0.759 -1.957 5.553 1.00 0.00 C ATOM 287 CG ASP A 20 1.098 -1.158 6.799 1.00 0.00 C ATOM 288 OD1 ASP A 20 1.370 -1.778 7.847 1.00 0.00 O ATOM 289 OD2 ASP A 20 1.091 0.075 6.720 1.00 0.00 O ATOM 0 H ASP A 20 -0.649 -4.449 4.317 1.00 0.00 H new ATOM 0 HA ASP A 20 0.116 -3.844 6.325 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.661 -2.447 5.187 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.427 -1.274 4.771 1.00 0.00 H new ATOM 294 N ARG A 21 -1.191 -2.305 7.936 1.00 0.00 N ATOM 295 CA ARG A 21 -2.182 -1.760 8.860 1.00 0.00 C ATOM 296 C ARG A 21 -2.363 -0.266 8.638 1.00 0.00 C ATOM 297 O ARG A 21 -1.618 0.331 7.891 1.00 0.00 O ATOM 298 CB ARG A 21 -1.763 -2.033 10.303 1.00 0.00 C ATOM 299 CG ARG A 21 -2.493 -3.203 10.941 1.00 0.00 C ATOM 300 CD ARG A 21 -2.417 -4.455 10.080 1.00 0.00 C ATOM 301 NE ARG A 21 -1.685 -5.532 10.745 1.00 0.00 N ATOM 302 CZ ARG A 21 -2.211 -6.315 11.681 1.00 0.00 C ATOM 303 NH1 ARG A 21 -3.468 -6.147 12.073 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.473 -7.269 12.239 1.00 0.00 N ATOM 0 H ARG A 21 -0.316 -2.590 8.377 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.136 -2.252 8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.691 -2.227 10.330 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.940 -1.138 10.899 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.062 -3.409 11.921 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.537 -2.936 11.102 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.425 -4.794 9.843 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.931 -4.216 9.134 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.714 -5.692 10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.039 -5.412 11.655 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.863 -6.753 12.792 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.504 -7.400 11.949 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.876 -7.871 12.958 1.00 0.00 H new ATOM 318 N ILE A 22 -3.379 0.275 9.293 1.00 0.00 N ATOM 319 CA ILE A 22 -3.692 1.684 9.180 1.00 0.00 C ATOM 320 C ILE A 22 -2.428 2.541 9.190 1.00 0.00 C ATOM 321 O ILE A 22 -1.361 2.091 9.612 1.00 0.00 O ATOM 322 CB ILE A 22 -4.623 2.157 10.311 1.00 0.00 C ATOM 323 CG1 ILE A 22 -4.285 1.432 11.611 1.00 0.00 C ATOM 324 CG2 ILE A 22 -6.078 1.921 9.931 1.00 0.00 C ATOM 325 CD1 ILE A 22 -4.849 2.101 12.844 1.00 0.00 C ATOM 0 H ILE A 22 -4.001 -0.247 9.910 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.204 1.806 8.225 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.475 3.226 10.462 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.664 0.411 11.557 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.201 1.365 11.708 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.725 2.260 10.740 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.311 2.476 9.023 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.241 0.857 9.758 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.568 1.530 13.729 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.450 3.112 12.924 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.936 2.144 12.770 1.00 0.00 H new ATOM 337 N GLY A 23 -2.558 3.778 8.727 1.00 0.00 N ATOM 338 CA GLY A 23 -1.419 4.678 8.693 1.00 0.00 C ATOM 339 C GLY A 23 -1.667 5.879 7.802 1.00 0.00 C ATOM 340 O GLY A 23 -1.370 5.847 6.609 1.00 0.00 O ATOM 0 H GLY A 23 -3.429 4.174 8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.196 5.018 9.704 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.542 4.138 8.337 1.00 0.00 H new ATOM 344 N SER A 24 -2.218 6.940 8.391 1.00 0.00 N ATOM 345 CA SER A 24 -2.512 8.169 7.661 1.00 0.00 C ATOM 346 C SER A 24 -1.396 8.528 6.680 1.00 0.00 C ATOM 347 O SER A 24 -1.627 8.642 5.477 1.00 0.00 O ATOM 348 CB SER A 24 -2.724 9.318 8.645 1.00 0.00 C ATOM 349 OG SER A 24 -1.488 9.812 9.132 1.00 0.00 O ATOM 0 H SER A 24 -2.471 6.971 9.379 1.00 0.00 H new ATOM 0 HA SER A 24 -3.422 8.003 7.084 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.272 10.123 8.155 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.336 8.977 9.480 1.00 0.00 H new ATOM 0 HG SER A 24 -1.654 10.548 9.758 1.00 0.00 H new ATOM 355 N HIS A 25 -0.202 8.701 7.210 1.00 0.00 N ATOM 356 CA HIS A 25 0.933 9.043 6.382 1.00 0.00 C ATOM 357 C HIS A 25 1.050 8.106 5.185 1.00 0.00 C ATOM 358 O HIS A 25 1.035 8.545 4.036 1.00 0.00 O ATOM 359 CB HIS A 25 2.211 8.981 7.222 1.00 0.00 C ATOM 360 CG HIS A 25 3.239 9.993 6.820 1.00 0.00 C ATOM 361 ND1 HIS A 25 4.266 9.718 5.944 1.00 0.00 N ATOM 362 CD2 HIS A 25 3.396 11.289 7.187 1.00 0.00 C ATOM 363 CE1 HIS A 25 5.008 10.801 5.787 1.00 0.00 C ATOM 364 NE2 HIS A 25 4.502 11.766 6.526 1.00 0.00 N ATOM 0 H HIS A 25 0.005 8.611 8.205 1.00 0.00 H new ATOM 0 HA HIS A 25 0.789 10.054 6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.955 9.132 8.271 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.643 7.984 7.139 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.769 11.842 7.871 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.882 10.881 5.158 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.871 12.714 6.596 1.00 0.00 H new ATOM 373 N SER A 26 1.158 6.811 5.469 1.00 0.00 N ATOM 374 CA SER A 26 1.274 5.808 4.415 1.00 0.00 C ATOM 375 C SER A 26 -0.032 5.619 3.700 1.00 0.00 C ATOM 376 O SER A 26 -1.050 6.152 4.126 1.00 0.00 O ATOM 377 CB SER A 26 1.748 4.476 5.003 1.00 0.00 C ATOM 378 OG SER A 26 0.957 4.097 6.116 1.00 0.00 O ATOM 0 H SER A 26 1.168 6.433 6.416 1.00 0.00 H new ATOM 0 HA SER A 26 2.009 6.162 3.692 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.700 3.700 4.239 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.791 4.560 5.307 1.00 0.00 H new ATOM 0 HG SER A 26 0.183 4.694 6.186 1.00 0.00 H new ATOM 384 N GLY A 27 -0.013 4.855 2.614 1.00 0.00 N ATOM 385 CA GLY A 27 -1.223 4.611 1.860 1.00 0.00 C ATOM 386 C GLY A 27 -1.148 3.349 1.021 1.00 0.00 C ATOM 387 O GLY A 27 -1.625 3.321 -0.097 1.00 0.00 O ATOM 0 H GLY A 27 0.822 4.400 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.065 4.535 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.418 5.463 1.209 1.00 0.00 H new ATOM 391 N LEU A 28 -0.546 2.302 1.580 1.00 0.00 N ATOM 392 CA LEU A 28 -0.411 1.033 0.875 1.00 0.00 C ATOM 393 C LEU A 28 -1.777 0.413 0.607 1.00 0.00 C ATOM 394 O LEU A 28 -2.807 0.946 1.027 1.00 0.00 O ATOM 395 CB LEU A 28 0.422 0.066 1.678 1.00 0.00 C ATOM 396 CG LEU A 28 1.614 0.690 2.402 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.515 -0.355 2.977 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.394 1.598 1.464 1.00 0.00 C ATOM 0 H LEU A 28 -0.145 2.309 2.518 1.00 0.00 H new ATOM 0 HA LEU A 28 0.083 1.234 -0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.219 -0.418 2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.788 -0.715 1.012 1.00 0.00 H new ATOM 0 HG LEU A 28 1.222 1.286 3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.352 0.125 3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.958 -0.963 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.893 -0.990 2.176 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.239 2.033 1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.760 1.018 0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.743 2.395 1.104 1.00 0.00 H new ATOM 410 N GLY A 29 -1.787 -0.685 -0.057 1.00 0.00 N ATOM 411 CA GLY A 29 -3.034 -1.361 -0.370 1.00 0.00 C ATOM 412 C GLY A 29 -3.446 -1.188 -1.816 1.00 0.00 C ATOM 413 O GLY A 29 -4.578 -0.796 -2.104 1.00 0.00 O ATOM 0 H GLY A 29 -0.950 -1.153 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.931 -2.424 -0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.823 -0.977 0.277 1.00 0.00 H new ATOM 417 N CYS A 30 -2.529 -1.479 -2.730 1.00 0.00 N ATOM 418 CA CYS A 30 -2.800 -1.351 -4.159 1.00 0.00 C ATOM 419 C CYS A 30 -3.098 -2.709 -4.780 1.00 0.00 C ATOM 420 O CYS A 30 -3.864 -2.813 -5.737 1.00 0.00 O ATOM 421 CB CYS A 30 -1.613 -0.701 -4.870 1.00 0.00 C ATOM 422 SG CYS A 30 -2.085 0.449 -6.169 1.00 0.00 S ATOM 0 H CYS A 30 -1.589 -1.806 -2.508 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.678 -0.716 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.005 -0.174 -4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.987 -1.483 -5.300 1.00 0.00 H new ATOM 427 N ASN A 31 -2.490 -3.756 -4.225 1.00 0.00 N ATOM 428 CA ASN A 31 -2.686 -5.107 -4.721 1.00 0.00 C ATOM 429 C ASN A 31 -4.151 -5.520 -4.616 1.00 0.00 C ATOM 430 O ASN A 31 -4.887 -5.010 -3.771 1.00 0.00 O ATOM 431 CB ASN A 31 -1.810 -6.084 -3.939 1.00 0.00 C ATOM 432 CG ASN A 31 -1.902 -5.880 -2.442 1.00 0.00 C ATOM 433 OD1 ASN A 31 -0.981 -5.101 -1.891 1.00 0.00 O flip ATOM 434 ND2 ASN A 31 -2.799 -6.412 -1.784 1.00 0.00 N flip ATOM 0 H ASN A 31 -1.856 -3.689 -3.429 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.399 -5.130 -5.772 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.105 -7.105 -4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.773 -5.969 -4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.488 -7.005 -2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.852 -6.259 -0.777 1.00 0.00 H new ATOM 441 N LYS A 32 -4.566 -6.448 -5.468 1.00 0.00 N ATOM 442 CA LYS A 32 -5.942 -6.930 -5.473 1.00 0.00 C ATOM 443 C LYS A 32 -6.128 -8.045 -6.493 1.00 0.00 C ATOM 444 O LYS A 32 -6.637 -7.819 -7.588 1.00 0.00 O ATOM 445 CB LYS A 32 -6.903 -5.782 -5.775 1.00 0.00 C ATOM 446 CG LYS A 32 -8.315 -6.017 -5.252 1.00 0.00 C ATOM 447 CD LYS A 32 -9.313 -5.076 -5.913 1.00 0.00 C ATOM 448 CE LYS A 32 -9.589 -3.861 -5.045 1.00 0.00 C ATOM 449 NZ LYS A 32 -10.660 -4.126 -4.040 1.00 0.00 N ATOM 0 H LYS A 32 -3.966 -6.884 -6.168 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.162 -7.331 -4.484 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.510 -4.865 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.945 -5.628 -6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.607 -7.050 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.334 -5.871 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.926 -4.754 -6.880 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.245 -5.608 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.674 -3.567 -4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.883 -3.023 -5.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.818 -3.272 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.541 -4.382 -4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.369 -4.909 -3.420 1.00 0.00 H new