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= -1.75 K(o=-4.3,f=-9.7!) USER MOD Set 1.2: A 31 ASN : amide:sc= -2.59 K(o=-4.3,f=-8.5!) USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= -0.928 (180deg=-2.62!) 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 32 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.238) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 0.261 0.691 -9.282 1.00 0.00 N ATOM 180 CA GLY A 13 0.997 0.678 -8.039 1.00 0.00 C ATOM 181 C GLY A 13 1.484 2.042 -7.643 1.00 0.00 C ATOM 182 O GLY A 13 2.670 2.298 -7.615 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.361 0.279 -7.248 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.849 0.005 -8.132 1.00 0.00 H new ATOM 186 N CYS A 14 0.557 2.937 -7.341 1.00 0.00 N ATOM 187 CA CYS A 14 0.897 4.301 -6.947 1.00 0.00 C ATOM 188 C CYS A 14 1.827 4.306 -5.758 1.00 0.00 C ATOM 189 O CYS A 14 2.864 4.972 -5.790 1.00 0.00 O ATOM 190 CB CYS A 14 -0.363 5.103 -6.633 1.00 0.00 C ATOM 191 SG CYS A 14 -1.276 4.542 -5.159 1.00 0.00 S ATOM 0 H CYS A 14 -0.444 2.744 -7.361 1.00 0.00 H new ATOM 0 HA CYS A 14 1.410 4.771 -7.786 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.087 6.149 -6.496 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.029 5.059 -7.495 1.00 0.00 H new ATOM 196 N PHE A 15 1.493 3.544 -4.717 1.00 0.00 N ATOM 197 CA PHE A 15 2.339 3.452 -3.538 1.00 0.00 C ATOM 198 C PHE A 15 2.678 1.998 -3.241 1.00 0.00 C ATOM 199 O PHE A 15 2.272 1.095 -3.975 1.00 0.00 O ATOM 200 CB PHE A 15 1.667 4.089 -2.320 1.00 0.00 C ATOM 201 CG PHE A 15 0.196 4.096 -2.342 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.514 2.919 -2.515 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.502 5.277 -2.167 1.00 0.00 C ATOM 204 CE1 PHE A 15 -1.899 2.925 -2.521 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.885 5.290 -2.168 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.584 4.113 -2.347 1.00 0.00 C ATOM 0 H PHE A 15 0.642 2.983 -4.671 1.00 0.00 H new ATOM 0 HA PHE A 15 3.258 4.000 -3.746 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.997 3.560 -1.426 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.017 5.117 -2.230 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.017 1.988 -2.646 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.040 6.201 -2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.443 2.003 -2.661 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.417 6.219 -2.029 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.664 4.120 -2.351 1.00 0.00 H new ATOM 216 N GLY A 16 3.431 1.773 -2.166 1.00 0.00 N ATOM 217 CA GLY A 16 3.813 0.426 -1.794 1.00 0.00 C ATOM 218 C GLY A 16 2.651 -0.515 -1.814 1.00 0.00 C ATOM 219 O GLY A 16 1.494 -0.103 -1.915 1.00 0.00 O ATOM 0 H GLY A 16 3.783 2.503 -1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.582 0.066 -2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.253 0.437 -0.797 1.00 0.00 H new ATOM 223 N HIS A 17 2.954 -1.803 -1.725 1.00 0.00 N ATOM 224 CA HIS A 17 1.923 -2.838 -1.732 1.00 0.00 C ATOM 225 C HIS A 17 1.026 -2.717 -0.511 1.00 0.00 C ATOM 226 O HIS A 17 1.241 -1.866 0.320 1.00 0.00 O ATOM 227 CB HIS A 17 2.566 -4.222 -1.774 1.00 0.00 C ATOM 228 CG HIS A 17 3.021 -4.632 -3.142 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.284 -4.398 -4.283 1.00 0.00 N ATOM 230 CD2 HIS A 17 4.145 -5.264 -3.548 1.00 0.00 C ATOM 231 CE1 HIS A 17 2.934 -4.870 -5.328 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.067 -5.396 -4.910 1.00 0.00 N ATOM 0 H HIS A 17 3.907 -2.159 -1.647 1.00 0.00 H new ATOM 0 HA HIS A 17 1.310 -2.703 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.420 -4.237 -1.097 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.851 -4.957 -1.403 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.377 -3.932 -4.314 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.954 -5.602 -2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.595 -4.832 -6.353 1.00 0.00 H new ATOM 241 N LYS A 18 0.050 -3.580 -0.461 1.00 0.00 N ATOM 242 CA LYS A 18 -0.884 -3.582 0.637 1.00 0.00 C ATOM 243 C LYS A 18 -0.408 -4.504 1.753 1.00 0.00 C ATOM 244 O LYS A 18 -1.167 -5.332 2.262 1.00 0.00 O ATOM 245 CB LYS A 18 -2.274 -4.015 0.157 1.00 0.00 C ATOM 246 CG LYS A 18 -2.270 -5.338 -0.575 1.00 0.00 C ATOM 247 CD LYS A 18 -3.539 -6.129 -0.313 1.00 0.00 C ATOM 248 CE LYS A 18 -3.542 -6.727 1.076 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.205 -5.825 2.060 1.00 0.00 N ATOM 0 H LYS A 18 -0.122 -4.294 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.945 -2.567 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.942 -4.085 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.680 -3.246 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.166 -5.161 -1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.405 -5.924 -0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.406 -5.479 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.633 -6.924 -1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.056 -7.688 1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.517 -6.920 1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.822 -6.384 2.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.482 -5.343 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.774 -5.117 1.553 1.00 0.00 H new ATOM 263 N ILE A 19 0.825 -4.354 2.136 1.00 0.00 N ATOM 264 CA ILE A 19 1.401 -5.170 3.197 1.00 0.00 C ATOM 265 C ILE A 19 1.197 -4.521 4.560 1.00 0.00 C ATOM 266 O ILE A 19 0.803 -5.185 5.520 1.00 0.00 O ATOM 267 CB ILE A 19 2.908 -5.403 2.974 1.00 0.00 C ATOM 268 CG1 ILE A 19 3.202 -5.644 1.489 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.391 -6.581 3.813 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.655 -5.951 1.203 1.00 0.00 C ATOM 0 H ILE A 19 1.467 -3.671 1.734 1.00 0.00 H new ATOM 0 HA ILE A 19 0.885 -6.130 3.172 1.00 0.00 H new ATOM 0 HB ILE A 19 3.447 -4.509 3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.588 -6.472 1.135 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.907 -4.762 0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.457 -6.734 3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.216 -6.372 4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.846 -7.480 3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.789 -6.110 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.274 -5.114 1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.950 -6.850 1.744 1.00 0.00 H new ATOM 282 N ASP A 20 1.465 -3.224 4.641 1.00 0.00 N ATOM 283 CA ASP A 20 1.312 -2.484 5.889 1.00 0.00 C ATOM 284 C ASP A 20 -0.116 -2.069 6.098 1.00 0.00 C ATOM 285 O ASP A 20 -0.698 -1.392 5.259 1.00 0.00 O ATOM 286 CB ASP A 20 2.213 -1.250 5.886 1.00 0.00 C ATOM 287 CG ASP A 20 2.762 -0.932 7.266 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.080 -1.239 8.263 1.00 0.00 O ATOM 289 OD2 ASP A 20 3.881 -0.378 7.347 1.00 0.00 O ATOM 0 H ASP A 20 1.790 -2.661 3.855 1.00 0.00 H new ATOM 0 HA ASP A 20 1.604 -3.142 6.708 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.042 -1.410 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.650 -0.393 5.515 1.00 0.00 H new ATOM 294 N ARG A 21 -0.675 -2.477 7.229 1.00 0.00 N ATOM 295 CA ARG A 21 -2.057 -2.148 7.552 1.00 0.00 C ATOM 296 C ARG A 21 -2.123 -0.975 8.527 1.00 0.00 C ATOM 297 O ARG A 21 -2.348 -1.158 9.720 1.00 0.00 O ATOM 298 CB ARG A 21 -2.766 -3.365 8.151 1.00 0.00 C ATOM 299 CG ARG A 21 -3.675 -4.082 7.162 1.00 0.00 C ATOM 300 CD ARG A 21 -2.909 -5.111 6.347 1.00 0.00 C ATOM 301 NE ARG A 21 -3.060 -6.459 6.886 1.00 0.00 N ATOM 302 CZ ARG A 21 -2.256 -7.477 6.577 1.00 0.00 C ATOM 303 NH1 ARG A 21 -1.243 -7.302 5.738 1.00 0.00 N ATOM 304 NH2 ARG A 21 -2.466 -8.671 7.113 1.00 0.00 N ATOM 0 H ARG A 21 -0.195 -3.034 7.936 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.561 -1.860 6.630 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.018 -4.067 8.520 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.356 -3.046 9.010 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.485 -4.573 7.701 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.133 -3.354 6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.261 -5.092 5.316 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.852 -4.845 6.328 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.826 -6.633 7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.075 -6.384 5.325 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.632 -8.085 5.506 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.242 -8.810 7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.852 -9.451 6.878 1.00 0.00 H new ATOM 318 N ILE A 22 -1.929 0.200 8.004 1.00 0.00 N ATOM 319 CA ILE A 22 -1.963 1.402 8.826 1.00 0.00 C ATOM 320 C ILE A 22 -2.875 2.458 8.208 1.00 0.00 C ATOM 321 O ILE A 22 -3.365 2.288 7.088 1.00 0.00 O ATOM 322 CB ILE A 22 -0.563 2.010 9.018 1.00 0.00 C ATOM 323 CG1 ILE A 22 0.488 0.932 8.904 1.00 0.00 C ATOM 324 CG2 ILE A 22 -0.481 2.712 10.365 1.00 0.00 C ATOM 325 CD1 ILE A 22 1.898 1.470 9.024 1.00 0.00 C ATOM 0 H ILE A 22 -1.745 0.365 7.014 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.350 1.100 9.799 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.381 2.748 8.237 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.322 0.186 9.681 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.378 0.424 7.946 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.514 3.139 10.493 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.226 3.507 10.407 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.672 1.993 11.162 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.610 0.649 8.934 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.079 2.196 8.231 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.022 1.953 9.993 1.00 0.00 H new ATOM 337 N GLY A 23 -3.101 3.543 8.939 1.00 0.00 N ATOM 338 CA GLY A 23 -3.955 4.611 8.441 1.00 0.00 C ATOM 339 C GLY A 23 -3.689 5.933 9.133 1.00 0.00 C ATOM 340 O GLY A 23 -4.496 6.386 9.943 1.00 0.00 O ATOM 0 H GLY A 23 -2.710 3.705 9.867 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.799 4.727 7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.999 4.333 8.583 1.00 0.00 H new ATOM 344 N SER A 24 -2.558 6.551 8.811 1.00 0.00 N ATOM 345 CA SER A 24 -2.189 7.833 9.407 1.00 0.00 C ATOM 346 C SER A 24 -1.760 8.825 8.332 1.00 0.00 C ATOM 347 O SER A 24 -2.446 9.811 8.074 1.00 0.00 O ATOM 348 CB SER A 24 -1.067 7.639 10.425 1.00 0.00 C ATOM 349 OG SER A 24 -1.244 8.487 11.547 1.00 0.00 O ATOM 0 H SER A 24 -1.880 6.187 8.141 1.00 0.00 H new ATOM 0 HA SER A 24 -3.063 8.238 9.918 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.043 6.599 10.751 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.106 7.848 9.956 1.00 0.00 H new ATOM 0 HG SER A 24 -0.514 8.343 12.185 1.00 0.00 H new ATOM 355 N HIS A 25 -0.612 8.557 7.716 1.00 0.00 N ATOM 356 CA HIS A 25 -0.101 9.427 6.668 1.00 0.00 C ATOM 357 C HIS A 25 -0.120 8.726 5.316 1.00 0.00 C ATOM 358 O HIS A 25 -0.868 9.108 4.419 1.00 0.00 O ATOM 359 CB HIS A 25 1.306 9.861 7.007 1.00 0.00 C ATOM 360 CG HIS A 25 1.614 11.271 6.601 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.378 11.588 5.500 1.00 0.00 N ATOM 362 CD2 HIS A 25 1.259 12.452 7.161 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.482 12.902 5.398 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.807 13.447 6.391 1.00 0.00 N ATOM 0 H HIS A 25 -0.024 7.750 7.924 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.746 10.303 6.603 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.460 9.759 8.081 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.012 9.189 6.519 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.657 12.586 8.048 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.026 13.437 4.633 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.708 14.448 6.560 1.00 0.00 H new ATOM 373 N SER A 26 0.685 7.701 5.167 1.00 0.00 N ATOM 374 CA SER A 26 0.759 6.945 3.923 1.00 0.00 C ATOM 375 C SER A 26 -0.416 6.026 3.771 1.00 0.00 C ATOM 376 O SER A 26 -1.217 5.884 4.697 1.00 0.00 O ATOM 377 CB SER A 26 2.046 6.127 3.874 1.00 0.00 C ATOM 378 OG SER A 26 2.418 5.830 2.540 1.00 0.00 O ATOM 0 H SER A 26 1.309 7.362 5.899 1.00 0.00 H new ATOM 0 HA SER A 26 0.749 7.663 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.849 6.679 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.911 5.200 4.431 1.00 0.00 H new ATOM 0 HG SER A 26 3.247 5.307 2.540 1.00 0.00 H new ATOM 384 N GLY A 27 -0.540 5.404 2.605 1.00 0.00 N ATOM 385 CA GLY A 27 -1.650 4.509 2.356 1.00 0.00 C ATOM 386 C GLY A 27 -1.350 3.508 1.256 1.00 0.00 C ATOM 387 O GLY A 27 -1.991 3.514 0.209 1.00 0.00 O ATOM 0 H GLY A 27 0.111 5.505 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.895 3.974 3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.529 5.092 2.083 1.00 0.00 H new ATOM 391 N LEU A 28 -0.370 2.645 1.502 1.00 0.00 N ATOM 392 CA LEU A 28 0.018 1.632 0.527 1.00 0.00 C ATOM 393 C LEU A 28 -1.165 0.749 0.153 1.00 0.00 C ATOM 394 O LEU A 28 -2.208 0.777 0.809 1.00 0.00 O ATOM 395 CB LEU A 28 1.126 0.767 1.074 1.00 0.00 C ATOM 396 CG LEU A 28 2.178 1.512 1.899 1.00 0.00 C ATOM 397 CD1 LEU A 28 3.361 0.602 2.195 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.641 2.764 1.169 1.00 0.00 C ATOM 0 H LEU A 28 0.170 2.627 2.367 1.00 0.00 H new ATOM 0 HA LEU A 28 0.368 2.153 -0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.685 -0.014 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.624 0.270 0.241 1.00 0.00 H new ATOM 0 HG LEU A 28 1.726 1.812 2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.101 1.146 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.020 -0.267 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.811 0.274 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.389 3.281 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.077 2.486 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.790 3.424 1.003 1.00 0.00 H new ATOM 410 N GLY A 29 -1.003 -0.006 -0.871 1.00 0.00 N ATOM 411 CA GLY A 29 -2.067 -0.891 -1.312 1.00 0.00 C ATOM 412 C GLY A 29 -2.738 -0.410 -2.587 1.00 0.00 C ATOM 413 O GLY A 29 -3.965 -0.382 -2.676 1.00 0.00 O ATOM 0 H GLY A 29 -0.152 -0.044 -1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.660 -1.889 -1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.814 -0.976 -0.523 1.00 0.00 H new ATOM 417 N CYS A 30 -1.932 -0.034 -3.575 1.00 0.00 N ATOM 418 CA CYS A 30 -2.460 0.428 -4.848 1.00 0.00 C ATOM 419 C CYS A 30 -2.555 -0.697 -5.856 1.00 0.00 C ATOM 420 O CYS A 30 -3.500 -0.774 -6.640 1.00 0.00 O ATOM 421 CB CYS A 30 -1.575 1.529 -5.409 1.00 0.00 C ATOM 422 SG CYS A 30 -2.475 3.050 -5.848 1.00 0.00 S ATOM 0 H CYS A 30 -0.914 -0.041 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.464 0.811 -4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.806 1.773 -4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.063 1.154 -6.295 1.00 0.00 H new ATOM 427 N ASN A 31 -1.565 -1.585 -5.824 1.00 0.00 N ATOM 428 CA ASN A 31 -1.527 -2.726 -6.726 1.00 0.00 C ATOM 429 C ASN A 31 -2.748 -3.615 -6.534 1.00 0.00 C ATOM 430 O ASN A 31 -3.055 -4.031 -5.415 1.00 0.00 O ATOM 431 CB ASN A 31 -0.249 -3.531 -6.495 1.00 0.00 C ATOM 432 CG ASN A 31 0.966 -2.644 -6.398 1.00 0.00 C ATOM 433 OD1 ASN A 31 1.355 -2.222 -5.309 1.00 0.00 O ATOM 434 ND2 ASN A 31 1.580 -2.365 -7.538 1.00 0.00 N ATOM 0 H ASN A 31 -0.776 -1.533 -5.179 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.537 -2.353 -7.750 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.347 -4.113 -5.579 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.115 -4.241 -7.311 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.413 -1.777 -7.538 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.220 -2.738 -8.416 1.00 0.00 H new ATOM 441 N LYS A 32 -3.448 -3.901 -7.628 1.00 0.00 N ATOM 442 CA LYS A 32 -4.635 -4.739 -7.583 1.00 0.00 C ATOM 443 C LYS A 32 -4.308 -6.122 -7.023 1.00 0.00 C ATOM 444 O LYS A 32 -3.398 -6.798 -7.503 1.00 0.00 O ATOM 445 CB LYS A 32 -5.230 -4.869 -8.984 1.00 0.00 C ATOM 446 CG LYS A 32 -4.328 -5.607 -9.964 1.00 0.00 C ATOM 447 CD LYS A 32 -4.463 -5.047 -11.370 1.00 0.00 C ATOM 448 CE LYS A 32 -3.230 -5.350 -12.212 1.00 0.00 C ATOM 449 NZ LYS A 32 -2.801 -6.768 -12.072 1.00 0.00 N ATOM 0 H LYS A 32 -3.209 -3.561 -8.560 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.363 -4.269 -6.922 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.184 -5.392 -8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.439 -3.873 -9.375 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.291 -5.528 -9.637 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.581 -6.667 -9.967 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.345 -5.472 -11.849 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.615 -3.969 -11.320 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.443 -5.136 -13.259 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.414 -4.692 -11.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.083 -6.986 -12.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.398 -6.917 -11.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.622 -7.393 -12.201 1.00 0.00 H new