USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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= -0.159 X(o=-0.16,f=-0.4) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 31 ASN : amide:sc= -0.0179 X(o=-0.018,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.220 3.554 -11.123 1.00 0.00 N ATOM 180 CA GLY A 13 2.827 3.132 -9.870 1.00 0.00 C ATOM 181 C GLY A 13 2.444 4.032 -8.710 1.00 0.00 C ATOM 182 O GLY A 13 2.742 5.227 -8.719 1.00 0.00 O ATOM 0 HA2 GLY A 13 2.523 2.109 -9.648 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.912 3.126 -9.979 1.00 0.00 H new ATOM 186 N CYS A 14 1.777 3.455 -7.715 1.00 0.00 N ATOM 187 CA CYS A 14 1.351 4.211 -6.541 1.00 0.00 C ATOM 188 C CYS A 14 1.919 3.590 -5.261 1.00 0.00 C ATOM 189 O CYS A 14 3.053 3.879 -4.880 1.00 0.00 O ATOM 190 CB CYS A 14 -0.153 4.287 -6.479 1.00 0.00 C ATOM 191 SG CYS A 14 -1.010 2.880 -7.257 1.00 0.00 S ATOM 0 H CYS A 14 1.520 2.468 -7.698 1.00 0.00 H new ATOM 0 HA CYS A 14 1.741 5.225 -6.625 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.459 4.351 -5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.478 5.208 -6.963 1.00 0.00 H new ATOM 196 N PHE A 15 1.132 2.742 -4.600 1.00 0.00 N ATOM 197 CA PHE A 15 1.577 2.093 -3.368 1.00 0.00 C ATOM 198 C PHE A 15 1.524 0.574 -3.509 1.00 0.00 C ATOM 199 O PHE A 15 0.640 0.029 -4.169 1.00 0.00 O ATOM 200 CB PHE A 15 0.716 2.539 -2.181 1.00 0.00 C ATOM 201 CG PHE A 15 -0.594 3.088 -2.560 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.722 4.401 -2.987 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.730 2.300 -2.487 1.00 0.00 C ATOM 204 CE1 PHE A 15 -1.952 4.918 -3.335 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.969 2.808 -2.835 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.078 4.121 -3.256 1.00 0.00 C ATOM 0 H PHE A 15 0.189 2.490 -4.895 1.00 0.00 H new ATOM 0 HA PHE A 15 2.609 2.391 -3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.563 1.688 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.262 3.292 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.155 5.028 -3.048 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.648 1.276 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.035 5.942 -3.668 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.847 2.182 -2.778 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.044 4.524 -3.523 1.00 0.00 H new ATOM 216 N GLY A 16 2.486 -0.102 -2.887 1.00 0.00 N ATOM 217 CA GLY A 16 2.540 -1.520 -2.959 1.00 0.00 C ATOM 218 C GLY A 16 1.337 -2.179 -2.312 1.00 0.00 C ATOM 219 O GLY A 16 0.273 -1.572 -2.198 1.00 0.00 O ATOM 0 H GLY A 16 3.228 0.328 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.600 -1.826 -4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.449 -1.871 -2.471 1.00 0.00 H new ATOM 223 N HIS A 17 1.510 -3.426 -1.887 1.00 0.00 N ATOM 224 CA HIS A 17 0.439 -4.177 -1.248 1.00 0.00 C ATOM 225 C HIS A 17 -0.100 -3.434 -0.030 1.00 0.00 C ATOM 226 O HIS A 17 0.441 -2.410 0.343 1.00 0.00 O ATOM 227 CB HIS A 17 0.948 -5.558 -0.836 1.00 0.00 C ATOM 228 CG HIS A 17 1.710 -6.262 -1.915 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.439 -6.102 -3.259 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.746 -7.135 -1.845 1.00 0.00 C ATOM 231 CE1 HIS A 17 2.272 -6.844 -3.964 1.00 0.00 C ATOM 232 NE2 HIS A 17 3.075 -7.479 -3.127 1.00 0.00 N ATOM 0 H HIS A 17 2.387 -3.939 -1.975 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.375 -4.290 -1.964 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.588 -5.454 0.040 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.100 -6.175 -0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.223 -7.492 -0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.294 -6.920 -5.041 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.820 -8.122 -3.395 1.00 0.00 H new ATOM 241 N LYS A 18 -1.147 -3.968 0.512 1.00 0.00 N ATOM 242 CA LYS A 18 -1.764 -3.355 1.675 1.00 0.00 C ATOM 243 C LYS A 18 -1.418 -4.122 2.951 1.00 0.00 C ATOM 244 O LYS A 18 -2.255 -4.292 3.836 1.00 0.00 O ATOM 245 CB LYS A 18 -3.287 -3.299 1.502 1.00 0.00 C ATOM 246 CG LYS A 18 -3.940 -4.668 1.416 1.00 0.00 C ATOM 247 CD LYS A 18 -5.137 -4.651 0.492 1.00 0.00 C ATOM 248 CE LYS A 18 -6.442 -4.525 1.248 1.00 0.00 C ATOM 249 NZ LYS A 18 -7.581 -5.153 0.534 1.00 0.00 N ATOM 0 H LYS A 18 -1.600 -4.820 0.182 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.374 -2.341 1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.720 -2.751 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.521 -2.737 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.213 -5.398 1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.251 -4.988 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.042 -3.820 -0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.149 -5.566 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.335 -4.987 2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.660 -3.470 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.449 -5.038 1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.705 -4.696 -0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.389 -6.166 0.397 1.00 0.00 H new ATOM 263 N ILE A 19 -0.201 -4.574 3.037 1.00 0.00 N ATOM 264 CA ILE A 19 0.255 -5.314 4.205 1.00 0.00 C ATOM 265 C ILE A 19 0.636 -4.369 5.342 1.00 0.00 C ATOM 266 O ILE A 19 0.242 -4.576 6.491 1.00 0.00 O ATOM 267 CB ILE A 19 1.473 -6.200 3.867 1.00 0.00 C ATOM 268 CG1 ILE A 19 1.246 -6.931 2.545 1.00 0.00 C ATOM 269 CG2 ILE A 19 1.726 -7.189 4.994 1.00 0.00 C ATOM 270 CD1 ILE A 19 2.362 -7.884 2.178 1.00 0.00 C ATOM 0 H ILE A 19 0.507 -4.448 2.313 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.574 -5.947 4.521 1.00 0.00 H new ATOM 0 HB ILE A 19 2.353 -5.567 3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.310 -7.487 2.603 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.131 -6.196 1.748 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.587 -7.810 4.747 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.924 -6.645 5.918 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.849 -7.822 5.127 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.131 -8.366 1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.297 -7.331 2.087 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.463 -8.642 2.955 1.00 0.00 H new ATOM 282 N ASP A 20 1.393 -3.328 5.013 1.00 0.00 N ATOM 283 CA ASP A 20 1.821 -2.351 6.007 1.00 0.00 C ATOM 284 C ASP A 20 0.615 -1.675 6.658 1.00 0.00 C ATOM 285 O ASP A 20 -0.336 -1.325 5.979 1.00 0.00 O ATOM 286 CB ASP A 20 2.728 -1.304 5.360 1.00 0.00 C ATOM 287 CG ASP A 20 4.062 -1.169 6.074 1.00 0.00 C ATOM 288 OD1 ASP A 20 4.090 -0.607 7.172 1.00 0.00 O ATOM 289 OD2 ASP A 20 5.072 -1.664 5.529 1.00 0.00 O ATOM 0 H ASP A 20 1.723 -3.139 4.066 1.00 0.00 H new ATOM 0 HA ASP A 20 2.380 -2.873 6.783 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.903 -1.573 4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.221 -0.339 5.359 1.00 0.00 H new ATOM 294 N ARG A 21 0.685 -1.496 7.971 1.00 0.00 N ATOM 295 CA ARG A 21 -0.366 -0.869 8.709 1.00 0.00 C ATOM 296 C ARG A 21 -0.573 0.544 8.255 1.00 0.00 C ATOM 297 O ARG A 21 0.312 1.367 8.335 1.00 0.00 O ATOM 298 CB ARG A 21 -0.087 -0.904 10.212 1.00 0.00 C ATOM 299 CG ARG A 21 -0.817 -2.005 10.951 1.00 0.00 C ATOM 300 CD ARG A 21 -0.447 -3.379 10.445 1.00 0.00 C ATOM 301 NE ARG A 21 0.528 -4.021 11.317 1.00 0.00 N ATOM 302 CZ ARG A 21 0.780 -5.326 11.315 1.00 0.00 C ATOM 303 NH1 ARG A 21 0.125 -6.135 10.489 1.00 0.00 N ATOM 304 NH2 ARG A 21 1.690 -5.826 12.139 1.00 0.00 N ATOM 0 H ARG A 21 1.480 -1.787 8.541 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.279 -1.433 8.517 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.985 -1.025 10.369 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.366 0.057 10.645 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.589 -1.939 12.015 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.892 -1.859 10.846 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.342 -3.998 10.380 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.040 -3.300 9.437 1.00 0.00 H new ATOM 0 HE ARG A 21 1.049 -3.433 11.968 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.575 -5.755 9.852 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.323 -7.136 10.492 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.196 -5.209 12.774 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.884 -6.827 12.138 1.00 0.00 H new ATOM 318 N ILE A 22 -1.774 0.838 7.771 1.00 0.00 N ATOM 319 CA ILE A 22 -2.099 2.181 7.297 1.00 0.00 C ATOM 320 C ILE A 22 -2.929 2.936 8.332 1.00 0.00 C ATOM 321 O ILE A 22 -3.345 2.370 9.338 1.00 0.00 O ATOM 322 CB ILE A 22 -2.872 2.147 5.959 1.00 0.00 C ATOM 323 CG1 ILE A 22 -2.538 0.876 5.168 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.555 3.384 5.138 1.00 0.00 C ATOM 325 CD1 ILE A 22 -3.307 0.758 3.869 1.00 0.00 C ATOM 0 H ILE A 22 -2.539 0.167 7.696 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.152 2.696 7.139 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.940 2.138 6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.470 0.861 4.952 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.750 0.005 5.788 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.106 3.348 4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.846 4.275 5.695 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.485 3.419 4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.023 -0.163 3.360 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.376 0.741 4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.076 1.611 3.231 1.00 0.00 H new ATOM 337 N GLY A 23 -3.163 4.218 8.069 1.00 0.00 N ATOM 338 CA GLY A 23 -3.942 5.030 8.987 1.00 0.00 C ATOM 339 C GLY A 23 -3.110 6.102 9.662 1.00 0.00 C ATOM 340 O GLY A 23 -3.213 6.307 10.870 1.00 0.00 O ATOM 0 H GLY A 23 -2.828 4.708 7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.763 5.499 8.445 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.387 4.388 9.747 1.00 0.00 H new ATOM 344 N SER A 24 -2.277 6.786 8.881 1.00 0.00 N ATOM 345 CA SER A 24 -1.425 7.843 9.413 1.00 0.00 C ATOM 346 C SER A 24 -0.802 8.657 8.282 1.00 0.00 C ATOM 347 O SER A 24 -1.132 9.824 8.092 1.00 0.00 O ATOM 348 CB SER A 24 -0.326 7.243 10.293 1.00 0.00 C ATOM 349 OG SER A 24 -0.070 8.064 11.419 1.00 0.00 O ATOM 0 H SER A 24 -2.175 6.626 7.879 1.00 0.00 H new ATOM 0 HA SER A 24 -2.042 8.508 10.017 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.624 6.248 10.624 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.587 7.125 9.710 1.00 0.00 H new ATOM 0 HG SER A 24 0.634 7.658 11.966 1.00 0.00 H new ATOM 355 N HIS A 25 0.100 8.028 7.537 1.00 0.00 N ATOM 356 CA HIS A 25 0.768 8.694 6.429 1.00 0.00 C ATOM 357 C HIS A 25 0.615 7.896 5.137 1.00 0.00 C ATOM 358 O HIS A 25 0.056 8.385 4.155 1.00 0.00 O ATOM 359 CB HIS A 25 2.224 8.899 6.744 1.00 0.00 C ATOM 360 CG HIS A 25 2.800 10.146 6.159 1.00 0.00 C ATOM 361 ND1 HIS A 25 3.766 10.899 6.794 1.00 0.00 N ATOM 362 CD2 HIS A 25 2.547 10.775 4.988 1.00 0.00 C ATOM 363 CE1 HIS A 25 4.079 11.940 6.041 1.00 0.00 C ATOM 364 NE2 HIS A 25 3.354 11.883 4.938 1.00 0.00 N ATOM 0 H HIS A 25 0.384 7.059 7.681 1.00 0.00 H new ATOM 0 HA HIS A 25 0.297 9.666 6.286 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.351 8.925 7.826 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.789 8.042 6.377 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.841 10.463 4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.802 12.704 6.285 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.389 12.555 4.172 1.00 0.00 H new ATOM 373 N SER A 26 1.087 6.671 5.150 1.00 0.00 N ATOM 374 CA SER A 26 1.008 5.805 3.979 1.00 0.00 C ATOM 375 C SER A 26 -0.413 5.587 3.554 1.00 0.00 C ATOM 376 O SER A 26 -1.339 5.923 4.289 1.00 0.00 O ATOM 377 CB SER A 26 1.660 4.453 4.275 1.00 0.00 C ATOM 378 OG SER A 26 3.018 4.620 4.657 1.00 0.00 O ATOM 0 H SER A 26 1.534 6.242 5.961 1.00 0.00 H new ATOM 0 HA SER A 26 1.540 6.301 3.167 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.113 3.947 5.071 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.602 3.815 3.393 1.00 0.00 H new ATOM 0 HG SER A 26 3.416 3.744 4.843 1.00 0.00 H new ATOM 384 N GLY A 27 -0.596 5.026 2.362 1.00 0.00 N ATOM 385 CA GLY A 27 -1.934 4.781 1.858 1.00 0.00 C ATOM 386 C GLY A 27 -1.980 3.623 0.875 1.00 0.00 C ATOM 387 O GLY A 27 -2.335 3.807 -0.256 1.00 0.00 O ATOM 0 H GLY A 27 0.157 4.738 1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.601 4.571 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.307 5.682 1.371 1.00 0.00 H new ATOM 391 N LEU A 28 -1.620 2.437 1.350 1.00 0.00 N ATOM 392 CA LEU A 28 -1.617 1.249 0.507 1.00 0.00 C ATOM 393 C LEU A 28 -3.013 0.967 -0.005 1.00 0.00 C ATOM 394 O LEU A 28 -3.972 1.666 0.297 1.00 0.00 O ATOM 395 CB LEU A 28 -1.113 0.038 1.289 1.00 0.00 C ATOM 396 CG LEU A 28 0.205 0.230 1.978 1.00 0.00 C ATOM 397 CD1 LEU A 28 0.446 -0.826 3.012 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.328 0.246 0.950 1.00 0.00 C ATOM 0 H LEU A 28 -1.327 2.273 2.313 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.951 1.433 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.860 -0.230 2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.029 -0.807 0.606 1.00 0.00 H new ATOM 0 HG LEU A 28 0.182 1.189 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.410 -0.654 3.490 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.343 -0.787 3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.446 -1.807 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.283 0.386 1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.339 -0.700 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.167 1.064 0.248 1.00 0.00 H new ATOM 410 N GLY A 29 -3.121 -0.036 -0.835 1.00 0.00 N ATOM 411 CA GLY A 29 -4.407 -0.389 -1.410 1.00 0.00 C ATOM 412 C GLY A 29 -4.446 -0.193 -2.913 1.00 0.00 C ATOM 413 O GLY A 29 -5.514 0.042 -3.481 1.00 0.00 O ATOM 0 H GLY A 29 -2.343 -0.625 -1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.632 -1.430 -1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.186 0.217 -0.948 1.00 0.00 H new ATOM 417 N CYS A 30 -3.288 -0.292 -3.556 1.00 0.00 N ATOM 418 CA CYS A 30 -3.201 -0.130 -5.001 1.00 0.00 C ATOM 419 C CYS A 30 -3.077 -1.466 -5.704 1.00 0.00 C ATOM 420 O CYS A 30 -3.900 -1.818 -6.545 1.00 0.00 O ATOM 421 CB CYS A 30 -2.010 0.736 -5.358 1.00 0.00 C ATOM 422 SG CYS A 30 -2.470 2.404 -5.934 1.00 0.00 S ATOM 0 H CYS A 30 -2.397 -0.484 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.121 0.350 -5.334 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.363 0.827 -4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.429 0.239 -6.135 1.00 0.00 H new ATOM 427 N ASN A 31 -2.040 -2.219 -5.346 1.00 0.00 N ATOM 428 CA ASN A 31 -1.810 -3.532 -5.942 1.00 0.00 C ATOM 429 C ASN A 31 -2.829 -4.548 -5.436 1.00 0.00 C ATOM 430 O ASN A 31 -3.711 -4.213 -4.640 1.00 0.00 O ATOM 431 CB ASN A 31 -0.423 -4.010 -5.624 1.00 0.00 C ATOM 432 CG ASN A 31 0.590 -3.525 -6.640 1.00 0.00 C ATOM 433 OD1 ASN A 31 1.190 -4.317 -7.363 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.787 -2.213 -6.696 1.00 0.00 N ATOM 0 H ASN A 31 -1.348 -1.944 -4.649 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.922 -3.435 -7.022 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.137 -3.661 -4.632 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.413 -5.100 -5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.459 -1.826 -7.359 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.266 -1.592 -6.076 1.00 0.00 H new ATOM 441 N LYS A 32 -2.705 -5.785 -5.899 1.00 0.00 N ATOM 442 CA LYS A 32 -3.616 -6.848 -5.491 1.00 0.00 C ATOM 443 C LYS A 32 -3.196 -8.185 -6.093 1.00 0.00 C ATOM 444 O LYS A 32 -3.767 -8.640 -7.085 1.00 0.00 O ATOM 445 CB LYS A 32 -5.046 -6.514 -5.918 1.00 0.00 C ATOM 446 CG LYS A 32 -6.099 -7.404 -5.267 1.00 0.00 C ATOM 447 CD LYS A 32 -7.505 -6.952 -5.622 1.00 0.00 C ATOM 448 CE LYS A 32 -8.069 -7.737 -6.795 1.00 0.00 C ATOM 449 NZ LYS A 32 -9.540 -7.939 -6.670 1.00 0.00 N ATOM 0 H LYS A 32 -1.983 -6.078 -6.557 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.576 -6.929 -4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.257 -5.474 -5.670 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.124 -6.605 -7.001 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.955 -8.435 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.973 -7.387 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.156 -7.074 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.495 -5.890 -5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.852 -7.209 -7.724 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.573 -8.706 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.887 -8.478 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.745 -8.465 -5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.016 -7.015 -6.637 1.00 0.00 H new