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= -0.148 K(o=-0.27,f=-1.8) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.122 X(o=-0.27,f=-0.15) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.164 USER MOD Single : A 25 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= -0.0301 (180deg=-0.336) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.718 2.353 -11.044 1.00 0.00 N ATOM 180 CA GLY A 13 2.934 3.520 -10.204 1.00 0.00 C ATOM 181 C GLY A 13 2.237 3.405 -8.864 1.00 0.00 C ATOM 182 O GLY A 13 2.363 2.393 -8.173 1.00 0.00 O ATOM 0 HA2 GLY A 13 4.004 3.656 -10.044 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.574 4.409 -10.722 1.00 0.00 H new ATOM 186 N CYS A 14 1.485 4.444 -8.499 1.00 0.00 N ATOM 187 CA CYS A 14 0.752 4.460 -7.243 1.00 0.00 C ATOM 188 C CYS A 14 1.656 4.106 -6.061 1.00 0.00 C ATOM 189 O CYS A 14 2.845 3.827 -6.234 1.00 0.00 O ATOM 190 CB CYS A 14 -0.413 3.516 -7.332 1.00 0.00 C ATOM 191 SG CYS A 14 -0.231 1.928 -6.447 1.00 0.00 S ATOM 0 H CYS A 14 1.371 5.287 -9.062 1.00 0.00 H new ATOM 0 HA CYS A 14 0.381 5.470 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.297 4.024 -6.946 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.602 3.303 -8.384 1.00 0.00 H new ATOM 196 N PHE A 15 1.083 4.109 -4.864 1.00 0.00 N ATOM 197 CA PHE A 15 1.830 3.787 -3.653 1.00 0.00 C ATOM 198 C PHE A 15 2.317 2.338 -3.687 1.00 0.00 C ATOM 199 O PHE A 15 2.064 1.614 -4.650 1.00 0.00 O ATOM 200 CB PHE A 15 0.975 4.021 -2.405 1.00 0.00 C ATOM 201 CG PHE A 15 -0.458 3.737 -2.605 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.871 2.556 -3.202 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.413 4.645 -2.191 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.215 2.290 -3.385 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.764 4.386 -2.370 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.163 3.206 -2.968 1.00 0.00 C ATOM 0 H PHE A 15 0.100 4.331 -4.705 1.00 0.00 H new ATOM 0 HA PHE A 15 2.696 4.448 -3.610 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.351 3.395 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.090 5.057 -2.086 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.135 1.836 -3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.104 5.568 -1.722 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.524 1.367 -3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.501 5.104 -2.043 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.214 3.000 -3.109 1.00 0.00 H new ATOM 216 N GLY A 16 3.018 1.930 -2.637 1.00 0.00 N ATOM 217 CA GLY A 16 3.530 0.572 -2.572 1.00 0.00 C ATOM 218 C GLY A 16 2.438 -0.439 -2.674 1.00 0.00 C ATOM 219 O GLY A 16 1.318 -0.136 -3.083 1.00 0.00 O ATOM 0 H GLY A 16 3.242 2.513 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.247 0.415 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.069 0.431 -1.635 1.00 0.00 H new ATOM 223 N HIS A 17 2.765 -1.670 -2.293 1.00 0.00 N ATOM 224 CA HIS A 17 1.808 -2.770 -2.340 1.00 0.00 C ATOM 225 C HIS A 17 0.563 -2.444 -1.532 1.00 0.00 C ATOM 226 O HIS A 17 0.450 -1.369 -0.945 1.00 0.00 O ATOM 227 CB HIS A 17 2.452 -4.049 -1.806 1.00 0.00 C ATOM 228 CG HIS A 17 3.226 -4.808 -2.843 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.800 -4.943 -4.147 1.00 0.00 N ATOM 230 CD2 HIS A 17 4.403 -5.469 -2.761 1.00 0.00 C ATOM 231 CE1 HIS A 17 3.686 -5.662 -4.822 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.666 -5.993 -4.004 1.00 0.00 N ATOM 0 H HIS A 17 3.688 -1.931 -1.947 1.00 0.00 H new ATOM 0 HA HIS A 17 1.514 -2.920 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.118 -3.794 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.674 -4.695 -1.399 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.022 -5.567 -1.881 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.617 -5.931 -5.866 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.485 -6.547 -4.253 1.00 0.00 H new ATOM 241 N LYS A 18 -0.340 -3.381 -1.516 1.00 0.00 N ATOM 242 CA LYS A 18 -1.592 -3.206 -0.790 1.00 0.00 C ATOM 243 C LYS A 18 -1.452 -3.658 0.628 1.00 0.00 C ATOM 244 O LYS A 18 -2.291 -4.394 1.145 1.00 0.00 O ATOM 245 CB LYS A 18 -2.715 -3.987 -1.474 1.00 0.00 C ATOM 246 CG LYS A 18 -2.509 -5.495 -1.458 1.00 0.00 C ATOM 247 CD LYS A 18 -3.823 -6.236 -1.274 1.00 0.00 C ATOM 248 CE LYS A 18 -3.656 -7.447 -0.384 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.639 -8.518 -0.692 1.00 0.00 N ATOM 0 H LYS A 18 -0.245 -4.278 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.840 -2.145 -0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.660 -3.753 -0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.801 -3.652 -2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.041 -5.809 -2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.824 -5.761 -0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.563 -5.564 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.206 -6.547 -2.246 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.646 -7.841 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.765 -7.146 0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.483 -9.326 -0.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.604 -8.153 -0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.519 -8.826 -1.678 1.00 0.00 H new ATOM 263 N ILE A 19 -0.386 -3.209 1.286 1.00 0.00 N ATOM 264 CA ILE A 19 -0.139 -3.568 2.678 1.00 0.00 C ATOM 265 C ILE A 19 -0.696 -2.505 3.620 1.00 0.00 C ATOM 266 O ILE A 19 -1.522 -2.802 4.483 1.00 0.00 O ATOM 267 CB ILE A 19 1.334 -3.746 2.960 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.029 -4.407 1.769 1.00 0.00 C ATOM 269 CG2 ILE A 19 1.544 -4.569 4.226 1.00 0.00 C ATOM 270 CD1 ILE A 19 3.498 -4.698 2.003 1.00 0.00 C ATOM 0 H ILE A 19 0.320 -2.596 0.877 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.646 -4.517 2.851 1.00 0.00 H new ATOM 0 HB ILE A 19 1.775 -2.762 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.516 -5.340 1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.931 -3.760 0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.612 -4.686 4.411 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.082 -4.060 5.072 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.088 -5.551 4.101 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.922 -5.166 1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.025 -3.766 2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.605 -5.371 2.854 1.00 0.00 H new ATOM 282 N ASP A 20 -0.242 -1.267 3.438 1.00 0.00 N ATOM 283 CA ASP A 20 -0.696 -0.171 4.264 1.00 0.00 C ATOM 284 C ASP A 20 -0.695 -0.524 5.747 1.00 0.00 C ATOM 285 O ASP A 20 -1.669 -1.067 6.261 1.00 0.00 O ATOM 286 CB ASP A 20 -2.092 0.251 3.820 1.00 0.00 C ATOM 287 CG ASP A 20 -2.725 1.253 4.769 1.00 0.00 C ATOM 288 OD1 ASP A 20 -2.018 2.182 5.210 1.00 0.00 O ATOM 289 OD2 ASP A 20 -3.931 1.104 5.064 1.00 0.00 O ATOM 0 H ASP A 20 0.439 -1.007 2.725 1.00 0.00 H new ATOM 0 HA ASP A 20 0.002 0.657 4.136 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.037 0.685 2.822 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.729 -0.630 3.749 1.00 0.00 H new ATOM 294 N ARG A 21 0.372 -0.240 6.424 1.00 0.00 N ATOM 295 CA ARG A 21 0.497 -0.534 7.848 1.00 0.00 C ATOM 296 C ARG A 21 -0.215 0.477 8.689 1.00 0.00 C ATOM 297 O ARG A 21 0.204 1.618 8.823 1.00 0.00 O ATOM 298 CB ARG A 21 1.972 -0.568 8.257 1.00 0.00 C ATOM 299 CG ARG A 21 2.286 -1.602 9.315 1.00 0.00 C ATOM 300 CD ARG A 21 3.719 -2.092 9.202 1.00 0.00 C ATOM 301 NE ARG A 21 3.811 -3.349 8.464 1.00 0.00 N ATOM 302 CZ ARG A 21 3.526 -4.538 8.984 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.131 -4.637 10.249 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.634 -5.633 8.242 1.00 0.00 N ATOM 0 H ARG A 21 1.195 0.205 6.018 1.00 0.00 H new ATOM 0 HA ARG A 21 0.039 -1.509 8.015 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.580 -0.768 7.375 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.260 0.416 8.627 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.123 -1.174 10.304 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.603 -2.445 9.216 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.323 -1.334 8.703 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.136 -2.226 10.200 1.00 0.00 H new ATOM 0 HE ARG A 21 4.112 -3.312 7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.046 -3.799 10.824 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.913 -5.551 10.645 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.936 -5.563 7.270 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.415 -6.545 8.643 1.00 0.00 H new ATOM 318 N ILE A 22 -1.353 0.071 9.246 1.00 0.00 N ATOM 319 CA ILE A 22 -2.166 0.959 10.070 1.00 0.00 C ATOM 320 C ILE A 22 -2.516 2.240 9.318 1.00 0.00 C ATOM 321 O ILE A 22 -2.027 2.468 8.209 1.00 0.00 O ATOM 322 CB ILE A 22 -1.456 1.329 11.392 1.00 0.00 C ATOM 323 CG1 ILE A 22 -0.495 0.221 11.826 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.480 1.603 12.485 1.00 0.00 C ATOM 325 CD1 ILE A 22 0.224 0.531 13.114 1.00 0.00 C ATOM 0 H ILE A 22 -1.733 -0.870 9.141 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.080 0.413 10.305 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.874 2.235 11.223 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.051 -0.709 11.943 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.240 0.056 11.038 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.965 1.862 13.410 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.122 2.431 12.183 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.088 0.713 12.646 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.890 -0.294 13.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.807 1.444 12.995 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.504 0.667 13.914 1.00 0.00 H new ATOM 337 N GLY A 23 -3.355 3.068 9.921 1.00 0.00 N ATOM 338 CA GLY A 23 -3.756 4.315 9.290 1.00 0.00 C ATOM 339 C GLY A 23 -2.989 5.508 9.826 1.00 0.00 C ATOM 340 O GLY A 23 -3.567 6.565 10.075 1.00 0.00 O ATOM 0 H GLY A 23 -3.768 2.901 10.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.601 4.241 8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.823 4.472 9.448 1.00 0.00 H new ATOM 344 N SER A 24 -1.685 5.339 10.008 1.00 0.00 N ATOM 345 CA SER A 24 -0.838 6.412 10.523 1.00 0.00 C ATOM 346 C SER A 24 -0.748 7.559 9.524 1.00 0.00 C ATOM 347 O SER A 24 -1.431 8.577 9.670 1.00 0.00 O ATOM 348 CB SER A 24 0.526 5.876 10.842 1.00 0.00 C ATOM 349 OG SER A 24 0.667 4.525 10.444 1.00 0.00 O ATOM 0 H SER A 24 -1.190 4.470 9.807 1.00 0.00 H new ATOM 0 HA SER A 24 -1.285 6.802 11.438 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.281 6.483 10.342 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.708 5.960 11.913 1.00 0.00 H new ATOM 0 HG SER A 24 1.568 4.211 10.666 1.00 0.00 H new ATOM 355 N HIS A 25 0.094 7.394 8.512 1.00 0.00 N ATOM 356 CA HIS A 25 0.256 8.420 7.492 1.00 0.00 C ATOM 357 C HIS A 25 0.061 7.842 6.095 1.00 0.00 C ATOM 358 O HIS A 25 -0.807 8.287 5.350 1.00 0.00 O ATOM 359 CB HIS A 25 1.639 9.034 7.601 1.00 0.00 C ATOM 360 CG HIS A 25 1.681 10.488 7.236 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.670 11.343 7.680 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.859 11.235 6.465 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.445 12.553 7.198 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.354 12.514 6.462 1.00 0.00 N ATOM 0 H HIS A 25 0.672 6.564 8.376 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.502 9.186 7.654 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.001 8.914 8.622 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.323 8.486 6.953 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.024 10.889 5.948 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.054 13.427 7.378 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.943 13.307 5.969 1.00 0.00 H new ATOM 373 N SER A 26 0.843 6.845 5.751 1.00 0.00 N ATOM 374 CA SER A 26 0.754 6.206 4.442 1.00 0.00 C ATOM 375 C SER A 26 -0.618 5.662 4.192 1.00 0.00 C ATOM 376 O SER A 26 -1.464 5.665 5.088 1.00 0.00 O ATOM 377 CB SER A 26 1.776 5.071 4.337 1.00 0.00 C ATOM 378 OG SER A 26 3.047 5.565 3.963 1.00 0.00 O ATOM 0 H SER A 26 1.558 6.450 6.361 1.00 0.00 H new ATOM 0 HA SER A 26 0.968 6.965 3.689 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.850 4.554 5.294 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.437 4.338 3.605 1.00 0.00 H new ATOM 0 HG SER A 26 3.683 4.821 3.904 1.00 0.00 H new ATOM 384 N GLY A 27 -0.859 5.192 2.976 1.00 0.00 N ATOM 385 CA GLY A 27 -2.160 4.651 2.628 1.00 0.00 C ATOM 386 C GLY A 27 -2.125 3.850 1.344 1.00 0.00 C ATOM 387 O GLY A 27 -2.695 4.260 0.333 1.00 0.00 O ATOM 0 H GLY A 27 -0.174 5.175 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.516 4.017 3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.875 5.468 2.525 1.00 0.00 H new ATOM 391 N LEU A 28 -1.446 2.709 1.381 1.00 0.00 N ATOM 392 CA LEU A 28 -1.333 1.849 0.212 1.00 0.00 C ATOM 393 C LEU A 28 -2.594 1.006 0.041 1.00 0.00 C ATOM 394 O LEU A 28 -3.453 0.958 0.904 1.00 0.00 O ATOM 395 CB LEU A 28 -0.110 0.936 0.323 1.00 0.00 C ATOM 396 CG LEU A 28 0.997 1.460 1.207 1.00 0.00 C ATOM 397 CD1 LEU A 28 2.191 0.522 1.146 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.395 2.864 0.794 1.00 0.00 C ATOM 0 H LEU A 28 -0.965 2.359 2.210 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.213 2.488 -0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.432 -0.033 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.292 0.768 -0.676 1.00 0.00 H new ATOM 0 HG LEU A 28 0.636 1.504 2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.987 0.904 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.893 -0.469 1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.550 0.457 0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.194 3.222 1.444 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.744 2.854 -0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.534 3.526 0.879 1.00 0.00 H new ATOM 410 N GLY A 29 -2.688 0.345 -1.087 1.00 0.00 N ATOM 411 CA GLY A 29 -3.845 -0.455 -1.371 1.00 0.00 C ATOM 412 C GLY A 29 -4.088 -0.619 -2.857 1.00 0.00 C ATOM 413 O GLY A 29 -5.224 -0.527 -3.320 1.00 0.00 O ATOM 0 H GLY A 29 -1.977 0.348 -1.819 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.723 -1.438 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.721 0.003 -0.912 1.00 0.00 H new ATOM 417 N CYS A 30 -3.019 -0.865 -3.606 1.00 0.00 N ATOM 418 CA CYS A 30 -3.121 -1.041 -5.049 1.00 0.00 C ATOM 419 C CYS A 30 -3.306 -2.512 -5.404 1.00 0.00 C ATOM 420 O CYS A 30 -4.292 -2.894 -6.041 1.00 0.00 O ATOM 421 CB CYS A 30 -1.868 -0.492 -5.740 1.00 0.00 C ATOM 422 SG CYS A 30 -2.094 1.123 -6.483 1.00 0.00 S ATOM 0 H CYS A 30 -2.072 -0.947 -3.237 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.993 -0.488 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.059 -0.435 -5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.554 -1.195 -6.512 1.00 0.00 H new ATOM 427 N ASN A 31 -2.354 -3.340 -4.996 1.00 0.00 N ATOM 428 CA ASN A 31 -2.406 -4.771 -5.270 1.00 0.00 C ATOM 429 C ASN A 31 -3.669 -5.394 -4.677 1.00 0.00 C ATOM 430 O ASN A 31 -4.237 -4.872 -3.717 1.00 0.00 O ATOM 431 CB ASN A 31 -1.170 -5.471 -4.702 1.00 0.00 C ATOM 432 CG ASN A 31 -0.032 -5.533 -5.703 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.443 -6.609 -6.021 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.347 -4.372 -6.203 1.00 0.00 N ATOM 0 H ASN A 31 -1.531 -3.044 -4.471 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.425 -4.904 -6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.836 -4.945 -3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.437 -6.482 -4.396 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.085 -4.336 -6.906 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.099 -3.511 -5.887 1.00 0.00 H new ATOM 441 N LYS A 32 -4.104 -6.508 -5.257 1.00 0.00 N ATOM 442 CA LYS A 32 -5.296 -7.199 -4.789 1.00 0.00 C ATOM 443 C LYS A 32 -5.522 -8.489 -5.570 1.00 0.00 C ATOM 444 O LYS A 32 -5.854 -8.459 -6.753 1.00 0.00 O ATOM 445 CB LYS A 32 -6.522 -6.288 -4.915 1.00 0.00 C ATOM 446 CG LYS A 32 -7.660 -6.667 -3.980 1.00 0.00 C ATOM 447 CD LYS A 32 -7.597 -5.874 -2.681 1.00 0.00 C ATOM 448 CE LYS A 32 -8.989 -5.523 -2.178 1.00 0.00 C ATOM 449 NZ LYS A 32 -9.674 -4.552 -3.074 1.00 0.00 N ATOM 0 H LYS A 32 -3.646 -6.951 -6.054 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.148 -7.455 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.223 -5.260 -4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.882 -6.318 -5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.615 -6.485 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.613 -7.734 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.070 -6.454 -1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.024 -4.960 -2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.587 -6.431 -2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.917 -5.103 -1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.387 -4.023 -2.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.975 -3.889 -3.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.139 -5.064 -3.851 1.00 0.00 H new