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 :FLIP no HD1:sc= -0.286 F(o=-1.4,f=-0.36) USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.071 X(o=-0.8,f=-0.36) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 25 HIS : no HD1:sc= -0.396 X(o=-0.4,f=-0.19) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -148:sc= -0.0633 (180deg=-0.767) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.844 2.769 -10.892 1.00 0.00 N ATOM 180 CA GLY A 13 1.565 2.715 -10.208 1.00 0.00 C ATOM 181 C GLY A 13 1.571 3.487 -8.903 1.00 0.00 C ATOM 182 O GLY A 13 2.612 3.984 -8.474 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.790 3.117 -10.861 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.306 1.675 -10.010 1.00 0.00 H new ATOM 186 N CYS A 14 0.405 3.591 -8.274 1.00 0.00 N ATOM 187 CA CYS A 14 0.278 4.311 -7.011 1.00 0.00 C ATOM 188 C CYS A 14 1.210 3.728 -5.950 1.00 0.00 C ATOM 189 O CYS A 14 2.128 2.970 -6.265 1.00 0.00 O ATOM 190 CB CYS A 14 -1.178 4.279 -6.525 1.00 0.00 C ATOM 191 SG CYS A 14 -1.678 2.728 -5.703 1.00 0.00 S ATOM 0 H CYS A 14 -0.466 3.186 -8.618 1.00 0.00 H new ATOM 0 HA CYS A 14 0.569 5.348 -7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.333 5.107 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.835 4.449 -7.378 1.00 0.00 H new ATOM 196 N PHE A 15 0.967 4.086 -4.692 1.00 0.00 N ATOM 197 CA PHE A 15 1.782 3.600 -3.583 1.00 0.00 C ATOM 198 C PHE A 15 1.918 2.080 -3.625 1.00 0.00 C ATOM 199 O PHE A 15 1.171 1.399 -4.327 1.00 0.00 O ATOM 200 CB PHE A 15 1.174 4.034 -2.247 1.00 0.00 C ATOM 201 CG PHE A 15 -0.330 4.017 -2.226 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.028 2.880 -2.599 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.042 5.139 -1.833 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.410 2.862 -2.581 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.424 5.127 -1.813 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.109 3.987 -2.188 1.00 0.00 C ATOM 0 H PHE A 15 0.211 4.712 -4.415 1.00 0.00 H new ATOM 0 HA PHE A 15 2.777 4.035 -3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.546 3.378 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.519 5.041 -2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.486 1.998 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.511 6.033 -1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.943 1.969 -2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.968 6.008 -1.505 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.189 3.975 -2.174 1.00 0.00 H new ATOM 216 N GLY A 16 2.879 1.556 -2.870 1.00 0.00 N ATOM 217 CA GLY A 16 3.100 0.121 -2.836 1.00 0.00 C ATOM 218 C GLY A 16 1.852 -0.653 -2.456 1.00 0.00 C ATOM 219 O GLY A 16 0.789 -0.069 -2.251 1.00 0.00 O ATOM 0 H GLY A 16 3.509 2.100 -2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.446 -0.213 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.893 -0.104 -2.123 1.00 0.00 H new ATOM 223 N HIS A 17 1.983 -1.973 -2.364 1.00 0.00 N ATOM 224 CA HIS A 17 0.863 -2.831 -2.007 1.00 0.00 C ATOM 225 C HIS A 17 0.394 -2.555 -0.586 1.00 0.00 C ATOM 226 O HIS A 17 0.996 -1.760 0.136 1.00 0.00 O ATOM 227 CB HIS A 17 1.263 -4.298 -2.149 1.00 0.00 C ATOM 228 CG HIS A 17 1.355 -4.761 -3.570 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.865 -5.898 -4.101 1.00 0.00 N flip ATOM 230 CD2 HIS A 17 0.888 -4.019 -4.635 1.00 0.00 C flip ATOM 231 CE1 HIS A 17 1.697 -5.822 -5.462 1.00 0.00 C flip ATOM 232 NE2 HIS A 17 1.105 -4.680 -5.759 1.00 0.00 N flip ATOM 0 H HIS A 17 2.857 -2.471 -2.533 1.00 0.00 H new ATOM 0 HA HIS A 17 0.038 -2.615 -2.686 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.226 -4.452 -1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.537 -4.916 -1.621 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.418 -3.049 -4.562 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.000 -6.575 -6.174 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.857 -4.362 -6.696 1.00 0.00 H new ATOM 241 N LYS A 18 -0.685 -3.218 -0.190 1.00 0.00 N ATOM 242 CA LYS A 18 -1.242 -3.048 1.146 1.00 0.00 C ATOM 243 C LYS A 18 -0.639 -4.056 2.121 1.00 0.00 C ATOM 244 O LYS A 18 -1.359 -4.732 2.857 1.00 0.00 O ATOM 245 CB LYS A 18 -2.764 -3.201 1.109 1.00 0.00 C ATOM 246 CG LYS A 18 -3.227 -4.588 0.694 1.00 0.00 C ATOM 247 CD LYS A 18 -4.503 -4.989 1.417 1.00 0.00 C ATOM 248 CE LYS A 18 -4.489 -6.461 1.795 1.00 0.00 C ATOM 249 NZ LYS A 18 -5.814 -6.917 2.300 1.00 0.00 N ATOM 0 H LYS A 18 -1.193 -3.880 -0.777 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.993 -2.045 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.168 -2.973 2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.178 -2.467 0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.396 -4.609 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.443 -5.314 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.620 -4.383 2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.363 -4.784 0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.207 -7.056 0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.731 -6.633 2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.763 -7.926 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.072 -6.367 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.534 -6.777 1.562 1.00 0.00 H new ATOM 263 N ILE A 19 0.687 -4.151 2.123 1.00 0.00 N ATOM 264 CA ILE A 19 1.386 -5.075 3.008 1.00 0.00 C ATOM 265 C ILE A 19 1.502 -4.502 4.416 1.00 0.00 C ATOM 266 O ILE A 19 1.479 -5.240 5.401 1.00 0.00 O ATOM 267 CB ILE A 19 2.797 -5.402 2.482 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.757 -5.669 0.975 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.372 -6.600 3.224 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.101 -6.048 0.391 1.00 0.00 C ATOM 0 H ILE A 19 1.299 -3.599 1.521 1.00 0.00 H new ATOM 0 HA ILE A 19 0.797 -5.992 3.037 1.00 0.00 H new ATOM 0 HB ILE A 19 3.444 -4.543 2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.045 -6.469 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.387 -4.779 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.369 -6.820 2.842 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.433 -6.374 4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.727 -7.465 3.073 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.996 -6.222 -0.680 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.812 -5.239 0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.464 -6.956 0.873 1.00 0.00 H new ATOM 282 N ASP A 20 1.628 -3.182 4.504 1.00 0.00 N ATOM 283 CA ASP A 20 1.748 -2.509 5.792 1.00 0.00 C ATOM 284 C ASP A 20 0.380 -2.327 6.441 1.00 0.00 C ATOM 285 O ASP A 20 -0.595 -1.984 5.773 1.00 0.00 O ATOM 286 CB ASP A 20 2.428 -1.150 5.620 1.00 0.00 C ATOM 287 CG ASP A 20 3.346 -0.812 6.778 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.866 -0.207 7.759 1.00 0.00 O ATOM 289 OD2 ASP A 20 4.546 -1.151 6.703 1.00 0.00 O ATOM 0 H ASP A 20 1.650 -2.557 3.698 1.00 0.00 H new ATOM 0 HA ASP A 20 2.359 -3.134 6.444 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.001 -1.149 4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.667 -0.375 5.525 1.00 0.00 H new ATOM 294 N ARG A 21 0.315 -2.561 7.748 1.00 0.00 N ATOM 295 CA ARG A 21 -0.933 -2.422 8.488 1.00 0.00 C ATOM 296 C ARG A 21 -1.121 -0.988 8.975 1.00 0.00 C ATOM 297 O ARG A 21 -0.158 -0.319 9.350 1.00 0.00 O ATOM 298 CB ARG A 21 -0.954 -3.387 9.676 1.00 0.00 C ATOM 299 CG ARG A 21 -1.761 -4.649 9.420 1.00 0.00 C ATOM 300 CD ARG A 21 -0.984 -5.643 8.572 1.00 0.00 C ATOM 301 NE ARG A 21 -0.093 -6.473 9.379 1.00 0.00 N ATOM 302 CZ ARG A 21 0.897 -7.207 8.874 1.00 0.00 C ATOM 303 NH1 ARG A 21 1.124 -7.217 7.566 1.00 0.00 N ATOM 304 NH2 ARG A 21 1.661 -7.933 9.679 1.00 0.00 N ATOM 0 H ARG A 21 1.112 -2.848 8.316 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.756 -2.667 7.816 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.070 -3.665 9.926 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.366 -2.872 10.544 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.028 -5.111 10.371 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.693 -4.391 8.918 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.682 -6.281 8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.400 -5.104 7.826 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.238 -6.491 10.389 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.539 -6.661 6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.884 -7.781 7.184 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.490 -7.929 10.685 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.419 -8.495 9.293 1.00 0.00 H new ATOM 318 N ILE A 22 -2.367 -0.523 8.966 1.00 0.00 N ATOM 319 CA ILE A 22 -2.685 0.833 9.407 1.00 0.00 C ATOM 320 C ILE A 22 -1.851 1.864 8.650 1.00 0.00 C ATOM 321 O ILE A 22 -0.961 1.510 7.877 1.00 0.00 O ATOM 322 CB ILE A 22 -2.455 1.016 10.925 1.00 0.00 C ATOM 323 CG1 ILE A 22 -2.640 -0.311 11.670 1.00 0.00 C ATOM 324 CG2 ILE A 22 -3.401 2.071 11.479 1.00 0.00 C ATOM 325 CD1 ILE A 22 -2.416 -0.203 13.163 1.00 0.00 C ATOM 0 H ILE A 22 -3.174 -1.065 8.658 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.742 0.989 9.194 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.429 1.351 11.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.648 -0.683 11.488 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.950 -1.048 11.260 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.228 2.189 12.549 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.222 3.021 10.975 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.432 1.760 11.311 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.564 -1.179 13.625 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.399 0.139 13.355 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.124 0.509 13.587 1.00 0.00 H new ATOM 337 N GLY A 23 -2.144 3.141 8.876 1.00 0.00 N ATOM 338 CA GLY A 23 -1.411 4.199 8.207 1.00 0.00 C ATOM 339 C GLY A 23 -2.235 5.461 8.043 1.00 0.00 C ATOM 340 O GLY A 23 -2.940 5.625 7.047 1.00 0.00 O ATOM 0 H GLY A 23 -2.876 3.461 9.510 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.510 4.428 8.776 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.088 3.849 7.226 1.00 0.00 H new ATOM 344 N SER A 24 -2.145 6.355 9.022 1.00 0.00 N ATOM 345 CA SER A 24 -2.888 7.609 8.982 1.00 0.00 C ATOM 346 C SER A 24 -2.498 8.434 7.760 1.00 0.00 C ATOM 347 O SER A 24 -3.303 8.630 6.849 1.00 0.00 O ATOM 348 CB SER A 24 -2.636 8.416 10.257 1.00 0.00 C ATOM 349 OG SER A 24 -2.316 7.565 11.345 1.00 0.00 O ATOM 0 H SER A 24 -1.565 6.234 9.852 1.00 0.00 H new ATOM 0 HA SER A 24 -3.950 7.371 8.914 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.821 9.120 10.090 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.521 9.004 10.500 1.00 0.00 H new ATOM 0 HG SER A 24 -2.158 8.105 12.147 1.00 0.00 H new ATOM 355 N HIS A 25 -1.259 8.915 7.747 1.00 0.00 N ATOM 356 CA HIS A 25 -0.763 9.718 6.636 1.00 0.00 C ATOM 357 C HIS A 25 -0.712 8.898 5.351 1.00 0.00 C ATOM 358 O HIS A 25 -1.467 9.149 4.412 1.00 0.00 O ATOM 359 CB HIS A 25 0.627 10.269 6.959 1.00 0.00 C ATOM 360 CG HIS A 25 0.859 11.652 6.436 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.108 12.235 6.374 1.00 0.00 N ATOM 362 CD2 HIS A 25 -0.007 12.572 5.946 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.000 13.452 5.871 1.00 0.00 C ATOM 364 NE2 HIS A 25 0.728 13.680 5.602 1.00 0.00 N ATOM 0 H HIS A 25 -0.581 8.763 8.493 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.451 10.550 6.487 1.00 0.00 H new ATOM 0 HB2 HIS A 25 0.766 10.270 8.040 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.380 9.600 6.541 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.076 12.456 5.845 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.814 14.143 5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.352 14.540 5.203 1.00 0.00 H new ATOM 373 N SER A 26 0.184 7.917 5.317 1.00 0.00 N ATOM 374 CA SER A 26 0.334 7.059 4.148 1.00 0.00 C ATOM 375 C SER A 26 -0.835 6.085 4.034 1.00 0.00 C ATOM 376 O SER A 26 -1.666 5.990 4.937 1.00 0.00 O ATOM 377 CB SER A 26 1.652 6.286 4.221 1.00 0.00 C ATOM 378 OG SER A 26 1.625 5.331 5.269 1.00 0.00 O ATOM 0 H SER A 26 0.817 7.697 6.086 1.00 0.00 H new ATOM 0 HA SER A 26 0.342 7.694 3.262 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.836 5.784 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.477 6.981 4.379 1.00 0.00 H new ATOM 0 HG SER A 26 2.478 4.849 5.294 1.00 0.00 H new ATOM 384 N GLY A 27 -0.891 5.364 2.919 1.00 0.00 N ATOM 385 CA GLY A 27 -1.962 4.408 2.708 1.00 0.00 C ATOM 386 C GLY A 27 -1.716 3.521 1.504 1.00 0.00 C ATOM 387 O GLY A 27 -2.403 3.637 0.489 1.00 0.00 O ATOM 0 H GLY A 27 -0.214 5.425 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.071 3.787 3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.902 4.943 2.575 1.00 0.00 H new ATOM 391 N LEU A 28 -0.734 2.634 1.615 1.00 0.00 N ATOM 392 CA LEU A 28 -0.398 1.724 0.526 1.00 0.00 C ATOM 393 C LEU A 28 -1.584 0.828 0.181 1.00 0.00 C ATOM 394 O LEU A 28 -2.573 0.782 0.911 1.00 0.00 O ATOM 395 CB LEU A 28 0.813 0.865 0.899 1.00 0.00 C ATOM 396 CG LEU A 28 1.926 1.596 1.654 1.00 0.00 C ATOM 397 CD1 LEU A 28 3.146 0.701 1.800 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.295 2.890 0.942 1.00 0.00 C ATOM 0 H LEU A 28 -0.156 2.525 2.448 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.150 2.324 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.471 0.029 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.233 0.442 -0.014 1.00 0.00 H new ATOM 0 HG LEU A 28 1.560 1.845 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.928 1.236 2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.874 -0.198 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.513 0.422 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.088 3.396 1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.642 2.664 -0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.420 3.538 0.888 1.00 0.00 H new ATOM 410 N GLY A 29 -1.476 0.117 -0.937 1.00 0.00 N ATOM 411 CA GLY A 29 -2.545 -0.769 -1.360 1.00 0.00 C ATOM 412 C GLY A 29 -2.971 -0.521 -2.794 1.00 0.00 C ATOM 413 O GLY A 29 -4.129 -0.199 -3.058 1.00 0.00 O ATOM 0 H GLY A 29 -0.667 0.139 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.218 -1.804 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.404 -0.638 -0.701 1.00 0.00 H new ATOM 417 N CYS A 30 -2.032 -0.670 -3.723 1.00 0.00 N ATOM 418 CA CYS A 30 -2.316 -0.459 -5.138 1.00 0.00 C ATOM 419 C CYS A 30 -3.068 -1.650 -5.725 1.00 0.00 C ATOM 420 O CYS A 30 -3.876 -1.496 -6.640 1.00 0.00 O ATOM 421 CB CYS A 30 -1.015 -0.227 -5.912 1.00 0.00 C ATOM 422 SG CYS A 30 -1.026 1.269 -6.954 1.00 0.00 S ATOM 0 H CYS A 30 -1.068 -0.936 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.946 0.425 -5.230 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.190 -0.157 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.820 -1.095 -6.542 1.00 0.00 H new ATOM 427 N ASN A 31 -2.796 -2.836 -5.191 1.00 0.00 N ATOM 428 CA ASN A 31 -3.447 -4.053 -5.661 1.00 0.00 C ATOM 429 C ASN A 31 -4.638 -4.410 -4.778 1.00 0.00 C ATOM 430 O ASN A 31 -4.659 -4.093 -3.588 1.00 0.00 O ATOM 431 CB ASN A 31 -2.450 -5.213 -5.685 1.00 0.00 C ATOM 432 CG ASN A 31 -1.735 -5.333 -7.016 1.00 0.00 C ATOM 433 OD1 ASN A 31 -1.346 -4.197 -7.584 1.00 0.00 O flip ATOM 434 ND2 ASN A 31 -1.533 -6.434 -7.529 1.00 0.00 N flip ATOM 0 H ASN A 31 -2.129 -2.980 -4.433 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.810 -3.873 -6.673 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.715 -5.073 -4.892 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.975 -6.144 -5.472 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.849 -7.282 -7.058 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.050 -6.498 -8.425 1.00 0.00 H new ATOM 441 N LYS A 32 -5.629 -5.070 -5.368 1.00 0.00 N ATOM 442 CA LYS A 32 -6.824 -5.470 -4.634 1.00 0.00 C ATOM 443 C LYS A 32 -6.678 -6.886 -4.086 1.00 0.00 C ATOM 444 O LYS A 32 -5.829 -7.653 -4.539 1.00 0.00 O ATOM 445 CB LYS A 32 -8.056 -5.385 -5.538 1.00 0.00 C ATOM 446 CG LYS A 32 -8.736 -4.026 -5.513 1.00 0.00 C ATOM 447 CD LYS A 32 -9.330 -3.676 -6.867 1.00 0.00 C ATOM 448 CE LYS A 32 -10.389 -4.682 -7.288 1.00 0.00 C ATOM 449 NZ LYS A 32 -9.839 -5.715 -8.209 1.00 0.00 N ATOM 0 H LYS A 32 -5.628 -5.339 -6.352 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.950 -4.786 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.762 -5.616 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.773 -6.147 -5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.522 -4.025 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.015 -3.262 -5.222 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.769 -2.679 -6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.538 -3.645 -7.616 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.801 -5.167 -6.403 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.211 -4.160 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.580 -6.018 -8.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.040 -5.315 -8.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.512 -6.534 -7.657 1.00 0.00 H new