USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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= -0.573 K(o=-0.57,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc=-0.000243 (180deg=-0.0445) USER MOD Single : A 24 SER OG : rot 180:sc= -0.452 USER MOD Single : A 25 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.036) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.465 K(o=-0.46,f=-2.1) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.00132) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 3.059 4.065 -10.007 1.00 0.00 N ATOM 180 CA GLY A 13 1.701 4.517 -10.134 1.00 0.00 C ATOM 181 C GLY A 13 0.969 4.505 -8.814 1.00 0.00 C ATOM 182 O GLY A 13 0.377 5.511 -8.416 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.693 5.528 -10.542 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.174 3.882 -10.845 1.00 0.00 H new ATOM 186 N CYS A 14 0.996 3.369 -8.125 1.00 0.00 N ATOM 187 CA CYS A 14 0.328 3.235 -6.839 1.00 0.00 C ATOM 188 C CYS A 14 1.262 2.731 -5.775 1.00 0.00 C ATOM 189 O CYS A 14 2.380 2.300 -6.078 1.00 0.00 O ATOM 190 CB CYS A 14 -0.857 2.273 -6.965 1.00 0.00 C ATOM 191 SG CYS A 14 -2.429 3.092 -7.373 1.00 0.00 S ATOM 0 H CYS A 14 1.476 2.525 -8.439 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.021 4.225 -6.546 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.633 1.534 -7.735 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.974 1.731 -6.027 1.00 0.00 H new ATOM 196 N PHE A 15 0.831 2.781 -4.521 1.00 0.00 N ATOM 197 CA PHE A 15 1.645 2.328 -3.404 1.00 0.00 C ATOM 198 C PHE A 15 1.646 0.806 -3.311 1.00 0.00 C ATOM 199 O PHE A 15 1.029 0.122 -4.127 1.00 0.00 O ATOM 200 CB PHE A 15 1.141 2.941 -2.096 1.00 0.00 C ATOM 201 CG PHE A 15 0.592 4.314 -2.245 1.00 0.00 C ATOM 202 CD1 PHE A 15 1.402 5.430 -2.218 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.763 4.504 -2.407 1.00 0.00 C ATOM 204 CE1 PHE A 15 0.903 6.700 -2.354 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.290 5.776 -2.545 1.00 0.00 C ATOM 206 CZ PHE A 15 -0.449 6.874 -2.518 1.00 0.00 C ATOM 0 H PHE A 15 -0.087 3.135 -4.252 1.00 0.00 H new ATOM 0 HA PHE A 15 2.670 2.658 -3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.369 2.295 -1.678 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.961 2.964 -1.378 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.466 5.299 -2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.422 3.649 -2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.565 7.553 -2.332 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.354 5.911 -2.673 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.856 7.869 -2.626 1.00 0.00 H new ATOM 216 N GLY A 16 2.357 0.274 -2.318 1.00 0.00 N ATOM 217 CA GLY A 16 2.441 -1.153 -2.139 1.00 0.00 C ATOM 218 C GLY A 16 1.084 -1.786 -1.970 1.00 0.00 C ATOM 219 O GLY A 16 0.051 -1.169 -2.237 1.00 0.00 O ATOM 0 H GLY A 16 2.879 0.819 -1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.942 -1.597 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.054 -1.372 -1.265 1.00 0.00 H new ATOM 223 N HIS A 17 1.085 -3.037 -1.524 1.00 0.00 N ATOM 224 CA HIS A 17 -0.146 -3.783 -1.317 1.00 0.00 C ATOM 225 C HIS A 17 -1.040 -3.083 -0.305 1.00 0.00 C ATOM 226 O HIS A 17 -0.687 -2.037 0.208 1.00 0.00 O ATOM 227 CB HIS A 17 0.167 -5.199 -0.838 1.00 0.00 C ATOM 228 CG HIS A 17 0.532 -6.140 -1.941 1.00 0.00 C ATOM 229 ND1 HIS A 17 -0.125 -6.170 -3.152 1.00 0.00 N ATOM 230 CD2 HIS A 17 1.496 -7.089 -2.021 1.00 0.00 C ATOM 231 CE1 HIS A 17 0.414 -7.094 -3.928 1.00 0.00 C ATOM 232 NE2 HIS A 17 1.400 -7.666 -3.261 1.00 0.00 N ATOM 0 H HIS A 17 1.933 -3.557 -1.298 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.674 -3.835 -2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.987 -5.158 -0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.700 -5.594 -0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.208 -7.344 -1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.102 -7.339 -4.933 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.995 -8.417 -3.612 1.00 0.00 H new ATOM 241 N LYS A 18 -2.177 -3.672 -0.075 1.00 0.00 N ATOM 242 CA LYS A 18 -3.144 -3.110 0.846 1.00 0.00 C ATOM 243 C LYS A 18 -2.875 -3.590 2.273 1.00 0.00 C ATOM 244 O LYS A 18 -3.795 -4.004 2.982 1.00 0.00 O ATOM 245 CB LYS A 18 -4.565 -3.476 0.427 1.00 0.00 C ATOM 246 CG LYS A 18 -4.893 -4.953 0.592 1.00 0.00 C ATOM 247 CD LYS A 18 -5.910 -5.187 1.700 1.00 0.00 C ATOM 248 CE LYS A 18 -7.308 -5.411 1.144 1.00 0.00 C ATOM 249 NZ LYS A 18 -7.441 -6.747 0.502 1.00 0.00 N ATOM 0 H LYS A 18 -2.466 -4.547 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.043 -2.025 0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.270 -2.889 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.710 -3.196 -0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.282 -5.346 -0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.980 -5.505 0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.611 -6.052 2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.919 -4.329 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.038 -5.320 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.538 -4.633 0.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.447 -6.960 0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.945 -6.744 -0.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.023 -7.472 1.120 1.00 0.00 H new ATOM 263 N ILE A 19 -1.640 -3.524 2.688 1.00 0.00 N ATOM 264 CA ILE A 19 -1.265 -3.950 4.036 1.00 0.00 C ATOM 265 C ILE A 19 -0.889 -2.751 4.898 1.00 0.00 C ATOM 266 O ILE A 19 -1.621 -2.371 5.806 1.00 0.00 O ATOM 267 CB ILE A 19 -0.090 -4.950 4.015 1.00 0.00 C ATOM 268 CG1 ILE A 19 -0.091 -5.762 2.714 1.00 0.00 C ATOM 269 CG2 ILE A 19 -0.164 -5.875 5.223 1.00 0.00 C ATOM 270 CD1 ILE A 19 0.977 -6.829 2.662 1.00 0.00 C ATOM 0 H ILE A 19 -0.864 -3.181 2.121 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.135 -4.448 4.464 1.00 0.00 H new ATOM 0 HB ILE A 19 0.843 -4.388 4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.067 -6.231 2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.045 -5.083 1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.671 -6.576 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.113 -5.284 6.137 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.103 -6.428 5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.914 -7.361 1.713 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.959 -6.365 2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.830 -7.532 3.482 1.00 0.00 H new ATOM 282 N ASP A 20 0.263 -2.153 4.598 1.00 0.00 N ATOM 283 CA ASP A 20 0.746 -0.995 5.325 1.00 0.00 C ATOM 284 C ASP A 20 0.501 -1.118 6.832 1.00 0.00 C ATOM 285 O ASP A 20 -0.563 -0.758 7.324 1.00 0.00 O ATOM 286 CB ASP A 20 0.078 0.255 4.786 1.00 0.00 C ATOM 287 CG ASP A 20 0.421 1.492 5.603 1.00 0.00 C ATOM 288 OD1 ASP A 20 1.580 1.598 6.054 1.00 0.00 O ATOM 289 OD2 ASP A 20 -0.467 2.345 5.783 1.00 0.00 O ATOM 0 H ASP A 20 0.880 -2.461 3.847 1.00 0.00 H new ATOM 0 HA ASP A 20 1.824 -0.932 5.178 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.383 0.410 3.751 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.003 0.113 4.782 1.00 0.00 H new ATOM 294 N ARG A 21 1.499 -1.624 7.553 1.00 0.00 N ATOM 295 CA ARG A 21 1.382 -1.775 8.999 1.00 0.00 C ATOM 296 C ARG A 21 1.135 -0.445 9.660 1.00 0.00 C ATOM 297 O ARG A 21 2.082 0.254 10.020 1.00 0.00 O ATOM 298 CB ARG A 21 2.647 -2.419 9.565 1.00 0.00 C ATOM 299 CG ARG A 21 2.473 -3.887 9.929 1.00 0.00 C ATOM 300 CD ARG A 21 1.522 -4.056 11.100 1.00 0.00 C ATOM 301 NE ARG A 21 2.109 -3.601 12.359 1.00 0.00 N ATOM 302 CZ ARG A 21 2.993 -4.304 13.063 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.391 -5.498 12.637 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.478 -3.814 14.195 1.00 0.00 N ATOM 0 H ARG A 21 2.389 -1.933 7.163 1.00 0.00 H new ATOM 0 HA ARG A 21 0.530 -2.422 9.207 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.450 -2.327 8.833 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.960 -1.868 10.452 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.093 -4.435 9.067 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.442 -4.319 10.179 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.606 -3.498 10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.242 -5.106 11.190 1.00 0.00 H new ATOM 0 HE ARG A 21 1.824 -2.690 12.720 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.019 -5.879 11.767 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.069 -6.033 13.180 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.174 -2.899 14.526 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.156 -4.352 14.735 1.00 0.00 H new ATOM 318 N ILE A 22 -0.130 -0.085 9.807 1.00 0.00 N ATOM 319 CA ILE A 22 -0.498 1.186 10.417 1.00 0.00 C ATOM 320 C ILE A 22 0.143 2.348 9.664 1.00 0.00 C ATOM 321 O ILE A 22 0.953 2.138 8.759 1.00 0.00 O ATOM 322 CB ILE A 22 -0.086 1.264 11.902 1.00 0.00 C ATOM 323 CG1 ILE A 22 -0.072 -0.121 12.542 1.00 0.00 C ATOM 324 CG2 ILE A 22 -1.032 2.185 12.662 1.00 0.00 C ATOM 325 CD1 ILE A 22 0.318 -0.116 14.002 1.00 0.00 C ATOM 0 H ILE A 22 -0.922 -0.656 9.512 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.584 1.256 10.359 1.00 0.00 H new ATOM 0 HB ILE A 22 0.924 1.671 11.953 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.061 -0.567 12.442 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.622 -0.758 11.993 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.731 2.232 13.709 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.994 3.184 12.228 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.049 1.799 12.594 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.305 -1.136 14.386 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.320 0.299 14.110 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.389 0.493 14.565 1.00 0.00 H new ATOM 337 N GLY A 23 -0.214 3.570 10.031 1.00 0.00 N ATOM 338 CA GLY A 23 0.336 4.737 9.373 1.00 0.00 C ATOM 339 C GLY A 23 -0.694 5.574 8.697 1.00 0.00 C ATOM 340 O GLY A 23 -1.074 5.306 7.559 1.00 0.00 O ATOM 0 H GLY A 23 -0.879 3.775 10.777 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.863 5.345 10.108 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.074 4.417 8.637 1.00 0.00 H new ATOM 344 N SER A 24 -1.172 6.596 9.402 1.00 0.00 N ATOM 345 CA SER A 24 -2.195 7.488 8.875 1.00 0.00 C ATOM 346 C SER A 24 -1.820 8.003 7.487 1.00 0.00 C ATOM 347 O SER A 24 -2.560 7.818 6.526 1.00 0.00 O ATOM 348 CB SER A 24 -2.396 8.666 9.825 1.00 0.00 C ATOM 349 OG SER A 24 -1.361 9.619 9.690 1.00 0.00 O ATOM 0 H SER A 24 -0.863 6.826 10.346 1.00 0.00 H new ATOM 0 HA SER A 24 -3.124 6.924 8.789 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.357 9.139 9.623 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.429 8.305 10.853 1.00 0.00 H new ATOM 0 HG SER A 24 -1.518 10.362 10.309 1.00 0.00 H new ATOM 355 N HIS A 25 -0.663 8.656 7.403 1.00 0.00 N ATOM 356 CA HIS A 25 -0.179 9.209 6.143 1.00 0.00 C ATOM 357 C HIS A 25 -0.285 8.191 5.012 1.00 0.00 C ATOM 358 O HIS A 25 -0.902 8.452 3.983 1.00 0.00 O ATOM 359 CB HIS A 25 1.254 9.658 6.298 1.00 0.00 C ATOM 360 CG HIS A 25 1.597 10.876 5.491 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.831 11.480 5.525 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.865 11.603 4.631 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.832 12.527 4.716 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.664 12.617 4.166 1.00 0.00 N ATOM 0 H HIS A 25 -0.042 8.815 8.197 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.804 10.064 5.886 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.449 9.864 7.350 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.915 8.842 6.006 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.164 11.423 4.356 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.665 13.193 4.544 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.382 13.329 3.493 1.00 0.00 H new ATOM 373 N SER A 26 0.318 7.025 5.214 1.00 0.00 N ATOM 374 CA SER A 26 0.298 5.962 4.214 1.00 0.00 C ATOM 375 C SER A 26 -1.108 5.717 3.696 1.00 0.00 C ATOM 376 O SER A 26 -2.088 6.036 4.368 1.00 0.00 O ATOM 377 CB SER A 26 0.840 4.677 4.805 1.00 0.00 C ATOM 378 OG SER A 26 2.249 4.753 4.959 1.00 0.00 O ATOM 0 H SER A 26 0.829 6.791 6.065 1.00 0.00 H new ATOM 0 HA SER A 26 0.926 6.281 3.382 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.373 4.490 5.772 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.584 3.837 4.159 1.00 0.00 H new ATOM 0 HG SER A 26 2.582 3.915 5.344 1.00 0.00 H new ATOM 384 N GLY A 27 -1.205 5.159 2.496 1.00 0.00 N ATOM 385 CA GLY A 27 -2.502 4.887 1.906 1.00 0.00 C ATOM 386 C GLY A 27 -2.403 4.002 0.680 1.00 0.00 C ATOM 387 O GLY A 27 -2.640 4.452 -0.408 1.00 0.00 O ATOM 0 H GLY A 27 -0.408 4.890 1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.142 4.407 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.979 5.828 1.634 1.00 0.00 H new ATOM 391 N LEU A 28 -2.052 2.738 0.895 1.00 0.00 N ATOM 392 CA LEU A 28 -1.918 1.788 -0.176 1.00 0.00 C ATOM 393 C LEU A 28 -3.282 1.283 -0.631 1.00 0.00 C ATOM 394 O LEU A 28 -4.317 1.799 -0.245 1.00 0.00 O ATOM 395 CB LEU A 28 -1.041 0.605 0.225 1.00 0.00 C ATOM 396 CG LEU A 28 0.039 0.944 1.225 1.00 0.00 C ATOM 397 CD1 LEU A 28 0.920 -0.270 1.462 1.00 0.00 C ATOM 398 CD2 LEU A 28 0.880 2.116 0.734 1.00 0.00 C ATOM 0 H LEU A 28 -1.855 2.355 1.820 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.435 2.308 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.675 -0.177 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.575 0.193 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.434 1.233 2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.697 -0.020 2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.314 -1.089 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.382 -0.574 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.652 2.343 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.349 1.855 -0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.242 2.989 0.596 1.00 0.00 H new ATOM 410 N GLY A 29 -3.269 0.282 -1.490 1.00 0.00 N ATOM 411 CA GLY A 29 -4.500 -0.257 -2.005 1.00 0.00 C ATOM 412 C GLY A 29 -4.659 -0.046 -3.496 1.00 0.00 C ATOM 413 O GLY A 29 -5.434 0.789 -3.936 1.00 0.00 O ATOM 0 H GLY A 29 -2.423 -0.168 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.542 -1.324 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.339 0.207 -1.486 1.00 0.00 H new ATOM 417 N CYS A 30 -3.916 -0.820 -4.282 1.00 0.00 N ATOM 418 CA CYS A 30 -3.968 -0.711 -5.734 1.00 0.00 C ATOM 419 C CYS A 30 -3.612 -2.038 -6.396 1.00 0.00 C ATOM 420 O CYS A 30 -4.388 -2.585 -7.175 1.00 0.00 O ATOM 421 CB CYS A 30 -3.017 0.367 -6.210 1.00 0.00 C ATOM 422 SG CYS A 30 -3.793 1.594 -7.308 1.00 0.00 S ATOM 0 H CYS A 30 -3.270 -1.530 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.987 -0.446 -6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.600 0.880 -5.343 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.184 -0.101 -6.734 1.00 0.00 H new ATOM 427 N ASN A 31 -2.428 -2.552 -6.077 1.00 0.00 N ATOM 428 CA ASN A 31 -1.957 -3.807 -6.643 1.00 0.00 C ATOM 429 C ASN A 31 -2.970 -4.929 -6.402 1.00 0.00 C ATOM 430 O ASN A 31 -4.034 -4.709 -5.827 1.00 0.00 O ATOM 431 CB ASN A 31 -0.639 -4.179 -6.029 1.00 0.00 C ATOM 432 CG ASN A 31 0.342 -3.022 -6.042 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.144 -2.029 -6.744 1.00 0.00 O ATOM 434 ND2 ASN A 31 1.417 -3.149 -5.271 1.00 0.00 N ATOM 0 H ASN A 31 -1.776 -2.114 -5.426 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.836 -3.674 -7.718 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.798 -4.508 -5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.212 -5.022 -6.571 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.117 -2.407 -5.245 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.542 -3.988 -4.705 1.00 0.00 H new ATOM 441 N LYS A 32 -2.629 -6.130 -6.854 1.00 0.00 N ATOM 442 CA LYS A 32 -3.501 -7.286 -6.695 1.00 0.00 C ATOM 443 C LYS A 32 -3.833 -7.522 -5.224 1.00 0.00 C ATOM 444 O LYS A 32 -3.020 -8.069 -4.479 1.00 0.00 O ATOM 445 CB LYS A 32 -2.837 -8.528 -7.293 1.00 0.00 C ATOM 446 CG LYS A 32 -1.394 -8.664 -6.927 1.00 0.00 C ATOM 447 CD LYS A 32 -0.889 -10.073 -7.189 1.00 0.00 C ATOM 448 CE LYS A 32 -0.301 -10.203 -8.587 1.00 0.00 C ATOM 449 NZ LYS A 32 -1.302 -10.722 -9.562 1.00 0.00 N ATOM 0 H LYS A 32 -1.752 -6.328 -7.335 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.433 -7.088 -7.225 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.374 -9.415 -6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.927 -8.492 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.802 -7.951 -7.501 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.259 -8.417 -5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.132 -10.333 -6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.708 -10.782 -7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.061 -9.231 -8.921 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.560 -10.871 -8.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.967 -10.545 -10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.427 -11.745 -9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.211 -10.239 -9.417 1.00 0.00 H new