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 Set 1.1: A 17 HIS : no HE2:sc= -4.08 K(o=-5.9,f=-12!) USER MOD Set 1.2: A 31 ASN : amide:sc= -1.78 K(o=-5.9,f=-9.4!) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0146 (180deg=-0.166) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.047) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 1.887 3.428 -11.601 1.00 0.00 N ATOM 180 CA GLY A 13 1.765 2.419 -10.570 1.00 0.00 C ATOM 181 C GLY A 13 1.056 2.933 -9.330 1.00 0.00 C ATOM 182 O GLY A 13 0.149 3.725 -9.426 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.219 1.563 -10.967 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.758 2.064 -10.295 1.00 0.00 H new ATOM 186 N CYS A 14 1.501 2.480 -8.165 1.00 0.00 N ATOM 187 CA CYS A 14 0.905 2.898 -6.902 1.00 0.00 C ATOM 188 C CYS A 14 1.786 2.498 -5.724 1.00 0.00 C ATOM 189 O CYS A 14 2.810 1.839 -5.895 1.00 0.00 O ATOM 190 CB CYS A 14 -0.453 2.280 -6.744 1.00 0.00 C ATOM 191 SG CYS A 14 -1.655 3.359 -5.906 1.00 0.00 S ATOM 0 H CYS A 14 2.274 1.822 -8.068 1.00 0.00 H new ATOM 0 HA CYS A 14 0.813 3.984 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.839 2.017 -7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.357 1.352 -6.181 1.00 0.00 H new ATOM 196 N PHE A 15 1.374 2.900 -4.525 1.00 0.00 N ATOM 197 CA PHE A 15 2.125 2.581 -3.314 1.00 0.00 C ATOM 198 C PHE A 15 2.247 1.071 -3.131 1.00 0.00 C ATOM 199 O PHE A 15 1.626 0.296 -3.860 1.00 0.00 O ATOM 200 CB PHE A 15 1.464 3.208 -2.078 1.00 0.00 C ATOM 201 CG PHE A 15 0.008 3.372 -2.185 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.799 2.310 -2.550 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.581 4.600 -1.929 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.168 2.463 -2.653 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.951 4.760 -2.031 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.745 3.689 -2.393 1.00 0.00 C ATOM 0 H PHE A 15 0.527 3.446 -4.366 1.00 0.00 H new ATOM 0 HA PHE A 15 3.125 3.000 -3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.684 2.588 -1.209 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.915 4.184 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.353 1.348 -2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.036 5.440 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.786 1.624 -2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.400 5.721 -1.828 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.815 3.811 -2.472 1.00 0.00 H new ATOM 216 N GLY A 16 3.050 0.663 -2.154 1.00 0.00 N ATOM 217 CA GLY A 16 3.246 -0.735 -1.895 1.00 0.00 C ATOM 218 C GLY A 16 1.946 -1.442 -1.603 1.00 0.00 C ATOM 219 O GLY A 16 0.891 -0.817 -1.488 1.00 0.00 O ATOM 0 H GLY A 16 3.569 1.288 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.726 -1.200 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.923 -0.856 -1.049 1.00 0.00 H new ATOM 223 N HIS A 17 2.022 -2.766 -1.479 1.00 0.00 N ATOM 224 CA HIS A 17 0.848 -3.576 -1.197 1.00 0.00 C ATOM 225 C HIS A 17 0.228 -3.192 0.137 1.00 0.00 C ATOM 226 O HIS A 17 0.766 -2.362 0.838 1.00 0.00 O ATOM 227 CB HIS A 17 1.230 -5.057 -1.189 1.00 0.00 C ATOM 228 CG HIS A 17 1.495 -5.615 -2.550 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.993 -5.057 -3.706 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.219 -6.692 -2.945 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.394 -5.761 -4.747 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.139 -6.761 -4.313 1.00 0.00 N ATOM 0 H HIS A 17 2.888 -3.297 -1.570 1.00 0.00 H new ATOM 0 HA HIS A 17 0.110 -3.396 -1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.118 -5.191 -0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.428 -5.628 -0.722 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.402 -4.227 -3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.759 -7.370 -2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.154 -5.554 -5.779 1.00 0.00 H new ATOM 241 N LYS A 18 -0.873 -3.805 0.436 1.00 0.00 N ATOM 242 CA LYS A 18 -1.574 -3.530 1.668 1.00 0.00 C ATOM 243 C LYS A 18 -1.099 -4.466 2.779 1.00 0.00 C ATOM 244 O LYS A 18 -1.909 -5.071 3.484 1.00 0.00 O ATOM 245 CB LYS A 18 -3.084 -3.678 1.470 1.00 0.00 C ATOM 246 CG LYS A 18 -3.488 -4.970 0.781 1.00 0.00 C ATOM 247 CD LYS A 18 -4.828 -5.478 1.284 1.00 0.00 C ATOM 248 CE LYS A 18 -4.655 -6.475 2.419 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.125 -7.781 1.932 1.00 0.00 N ATOM 0 H LYS A 18 -1.316 -4.507 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.356 -2.503 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.575 -3.626 2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.449 -2.835 0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.541 -4.807 -0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.724 -5.728 0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.432 -4.637 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.371 -5.949 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.976 -6.062 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.613 -6.633 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.273 -8.509 2.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.624 -8.056 1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.108 -7.691 1.734 1.00 0.00 H new ATOM 263 N ILE A 19 0.181 -4.576 2.931 1.00 0.00 N ATOM 264 CA ILE A 19 0.761 -5.432 3.958 1.00 0.00 C ATOM 265 C ILE A 19 0.925 -4.678 5.273 1.00 0.00 C ATOM 266 O ILE A 19 0.578 -5.183 6.338 1.00 0.00 O ATOM 267 CB ILE A 19 2.132 -5.989 3.525 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.106 -6.387 2.046 1.00 0.00 C ATOM 269 CG2 ILE A 19 2.517 -7.179 4.392 1.00 0.00 C ATOM 270 CD1 ILE A 19 3.396 -7.011 1.564 1.00 0.00 C ATOM 0 H ILE A 19 0.866 -4.084 2.358 1.00 0.00 H new ATOM 0 HA ILE A 19 0.070 -6.263 4.100 1.00 0.00 H new ATOM 0 HB ILE A 19 2.881 -5.208 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.289 -7.089 1.882 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.893 -5.503 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.487 -7.562 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.574 -6.866 5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.766 -7.963 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.304 -7.267 0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.214 -6.303 1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.601 -7.913 2.140 1.00 0.00 H new ATOM 282 N ASP A 20 1.466 -3.463 5.189 1.00 0.00 N ATOM 283 CA ASP A 20 1.679 -2.640 6.372 1.00 0.00 C ATOM 284 C ASP A 20 0.347 -2.150 6.940 1.00 0.00 C ATOM 285 O ASP A 20 -0.554 -1.860 6.192 1.00 0.00 O ATOM 286 CB ASP A 20 2.576 -1.447 6.029 1.00 0.00 C ATOM 287 CG ASP A 20 3.711 -1.279 7.022 1.00 0.00 C ATOM 288 OD1 ASP A 20 3.425 -1.148 8.231 1.00 0.00 O ATOM 289 OD2 ASP A 20 4.881 -1.277 6.588 1.00 0.00 O ATOM 0 H ASP A 20 1.763 -3.030 4.314 1.00 0.00 H new ATOM 0 HA ASP A 20 2.171 -3.250 7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.988 -1.580 5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.976 -0.537 6.009 1.00 0.00 H new ATOM 294 N ARG A 21 0.275 -2.054 8.261 1.00 0.00 N ATOM 295 CA ARG A 21 -0.907 -1.603 8.927 1.00 0.00 C ATOM 296 C ARG A 21 -0.841 -0.104 9.210 1.00 0.00 C ATOM 297 O ARG A 21 -0.667 0.295 10.353 1.00 0.00 O ATOM 298 CB ARG A 21 -1.115 -2.375 10.233 1.00 0.00 C ATOM 299 CG ARG A 21 -2.139 -3.495 10.119 1.00 0.00 C ATOM 300 CD ARG A 21 -1.773 -4.469 9.010 1.00 0.00 C ATOM 301 NE ARG A 21 -2.513 -4.204 7.782 1.00 0.00 N ATOM 302 CZ ARG A 21 -2.633 -5.077 6.782 1.00 0.00 C ATOM 303 NH1 ARG A 21 -2.063 -6.273 6.867 1.00 0.00 N ATOM 304 NH2 ARG A 21 -3.326 -4.755 5.696 1.00 0.00 N ATOM 0 H ARG A 21 1.044 -2.291 8.888 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.754 -1.790 8.267 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.162 -2.796 10.553 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.433 -1.680 11.010 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.204 -4.028 11.067 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.124 -3.071 9.923 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.704 -4.404 8.810 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.974 -5.488 9.342 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.966 -3.296 7.682 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.531 -6.526 7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.157 -6.938 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.768 -3.838 5.626 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.417 -5.424 4.932 1.00 0.00 H new ATOM 318 N ILE A 22 -0.985 0.666 8.158 1.00 0.00 N ATOM 319 CA ILE A 22 -0.939 2.116 8.291 1.00 0.00 C ATOM 320 C ILE A 22 -2.123 2.763 7.573 1.00 0.00 C ATOM 321 O ILE A 22 -2.882 2.092 6.880 1.00 0.00 O ATOM 322 CB ILE A 22 0.337 2.709 7.726 1.00 0.00 C ATOM 323 CG1 ILE A 22 1.470 1.676 7.793 1.00 0.00 C ATOM 324 CG2 ILE A 22 0.722 3.966 8.493 1.00 0.00 C ATOM 325 CD1 ILE A 22 2.774 2.173 7.209 1.00 0.00 C ATOM 0 H ILE A 22 -1.134 0.325 7.208 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.979 2.323 9.360 1.00 0.00 H new ATOM 0 HB ILE A 22 0.167 2.979 6.684 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.631 1.392 8.833 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.162 0.776 7.261 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.640 4.380 8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.078 4.702 8.411 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.880 3.718 9.542 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.530 1.392 7.290 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.628 2.430 6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.105 3.056 7.756 1.00 0.00 H new ATOM 337 N GLY A 23 -2.265 4.076 7.743 1.00 0.00 N ATOM 338 CA GLY A 23 -3.354 4.788 7.106 1.00 0.00 C ATOM 339 C GLY A 23 -3.192 6.294 7.191 1.00 0.00 C ATOM 340 O GLY A 23 -3.465 7.012 6.230 1.00 0.00 O ATOM 0 H GLY A 23 -1.646 4.656 8.309 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.415 4.491 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.295 4.500 7.574 1.00 0.00 H new ATOM 344 N SER A 24 -2.744 6.774 8.347 1.00 0.00 N ATOM 345 CA SER A 24 -2.546 8.204 8.559 1.00 0.00 C ATOM 346 C SER A 24 -1.539 8.767 7.561 1.00 0.00 C ATOM 347 O SER A 24 -1.910 9.452 6.607 1.00 0.00 O ATOM 348 CB SER A 24 -2.070 8.469 9.990 1.00 0.00 C ATOM 349 OG SER A 24 -3.166 8.696 10.856 1.00 0.00 O ATOM 0 H SER A 24 -2.511 6.193 9.152 1.00 0.00 H new ATOM 0 HA SER A 24 -3.502 8.705 8.405 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.490 7.618 10.347 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.407 9.334 10.002 1.00 0.00 H new ATOM 0 HG SER A 24 -2.837 8.861 11.764 1.00 0.00 H new ATOM 355 N HIS A 25 -0.264 8.471 7.786 1.00 0.00 N ATOM 356 CA HIS A 25 0.774 8.954 6.907 1.00 0.00 C ATOM 357 C HIS A 25 0.669 8.323 5.521 1.00 0.00 C ATOM 358 O HIS A 25 0.372 9.004 4.546 1.00 0.00 O ATOM 359 CB HIS A 25 2.133 8.638 7.507 1.00 0.00 C ATOM 360 CG HIS A 25 3.147 9.721 7.294 1.00 0.00 C ATOM 361 ND1 HIS A 25 4.331 9.798 7.997 1.00 0.00 N ATOM 362 CD2 HIS A 25 3.147 10.780 6.447 1.00 0.00 C ATOM 363 CE1 HIS A 25 5.015 10.851 7.592 1.00 0.00 C ATOM 364 NE2 HIS A 25 4.318 11.463 6.652 1.00 0.00 N ATOM 0 H HIS A 25 0.066 7.902 8.566 1.00 0.00 H new ATOM 0 HA HIS A 25 0.654 10.032 6.799 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.018 8.465 8.577 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.507 7.711 7.072 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.370 11.037 5.743 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.980 11.160 7.965 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.605 12.308 6.158 1.00 0.00 H new ATOM 373 N SER A 26 0.900 7.020 5.446 1.00 0.00 N ATOM 374 CA SER A 26 0.823 6.303 4.178 1.00 0.00 C ATOM 375 C SER A 26 -0.560 5.780 3.933 1.00 0.00 C ATOM 376 O SER A 26 -1.417 5.857 4.811 1.00 0.00 O ATOM 377 CB SER A 26 1.815 5.141 4.168 1.00 0.00 C ATOM 378 OG SER A 26 3.067 5.540 3.637 1.00 0.00 O ATOM 0 H SER A 26 1.142 6.437 6.247 1.00 0.00 H new ATOM 0 HA SER A 26 1.074 7.005 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.950 4.766 5.183 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.411 4.320 3.576 1.00 0.00 H new ATOM 0 HG SER A 26 3.683 4.778 3.644 1.00 0.00 H new ATOM 384 N GLY A 27 -0.786 5.252 2.736 1.00 0.00 N ATOM 385 CA GLY A 27 -2.097 4.725 2.400 1.00 0.00 C ATOM 386 C GLY A 27 -2.030 3.618 1.366 1.00 0.00 C ATOM 387 O GLY A 27 -2.701 3.677 0.336 1.00 0.00 O ATOM 0 H GLY A 27 -0.089 5.179 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.575 4.346 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.724 5.533 2.023 1.00 0.00 H new ATOM 391 N LEU A 28 -1.213 2.608 1.644 1.00 0.00 N ATOM 392 CA LEU A 28 -1.052 1.476 0.729 1.00 0.00 C ATOM 393 C LEU A 28 -2.403 0.874 0.358 1.00 0.00 C ATOM 394 O LEU A 28 -3.452 1.345 0.798 1.00 0.00 O ATOM 395 CB LEU A 28 -0.160 0.399 1.352 1.00 0.00 C ATOM 396 CG LEU A 28 -0.249 0.257 2.872 1.00 0.00 C ATOM 397 CD1 LEU A 28 -1.700 0.189 3.321 1.00 0.00 C ATOM 398 CD2 LEU A 28 0.481 -0.940 3.334 1.00 0.00 C ATOM 0 H LEU A 28 -0.651 2.547 2.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.577 1.850 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.413 -0.561 0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.875 0.613 1.086 1.00 0.00 H new ATOM 0 HG LEU A 28 0.215 1.137 3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.741 0.088 4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.217 1.101 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.184 -0.671 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.402 -1.018 4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.050 -1.829 2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.531 -0.858 3.051 1.00 0.00 H new ATOM 410 N GLY A 29 -2.365 -0.149 -0.420 1.00 0.00 N ATOM 411 CA GLY A 29 -3.589 -0.801 -0.844 1.00 0.00 C ATOM 412 C GLY A 29 -4.024 -0.385 -2.234 1.00 0.00 C ATOM 413 O GLY A 29 -5.060 0.235 -2.396 1.00 0.00 O ATOM 0 H GLY A 29 -1.508 -0.565 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.447 -1.881 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.384 -0.569 -0.135 1.00 0.00 H new ATOM 417 N CYS A 30 -3.241 -0.759 -3.236 1.00 0.00 N ATOM 418 CA CYS A 30 -3.554 -0.419 -4.623 1.00 0.00 C ATOM 419 C CYS A 30 -3.571 -1.669 -5.498 1.00 0.00 C ATOM 420 O CYS A 30 -4.549 -1.935 -6.198 1.00 0.00 O ATOM 421 CB CYS A 30 -2.543 0.559 -5.163 1.00 0.00 C ATOM 422 SG CYS A 30 -3.267 2.163 -5.622 1.00 0.00 S ATOM 0 H CYS A 30 -2.383 -1.298 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.544 0.037 -4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.767 0.719 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.058 0.124 -6.037 1.00 0.00 H new ATOM 427 N ASN A 31 -2.485 -2.434 -5.450 1.00 0.00 N ATOM 428 CA ASN A 31 -2.370 -3.652 -6.238 1.00 0.00 C ATOM 429 C ASN A 31 -3.490 -4.628 -5.897 1.00 0.00 C ATOM 430 O ASN A 31 -3.716 -4.949 -4.730 1.00 0.00 O ATOM 431 CB ASN A 31 -1.010 -4.308 -5.987 1.00 0.00 C ATOM 432 CG ASN A 31 0.098 -3.310 -6.043 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.583 -2.842 -5.012 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.540 -2.983 -7.253 1.00 0.00 N ATOM 0 H ASN A 31 -1.671 -2.229 -4.871 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.455 -3.389 -7.292 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.014 -4.794 -5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.838 -5.086 -6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.309 -2.321 -7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.110 -3.394 -8.081 1.00 0.00 H new ATOM 441 N LYS A 32 -4.189 -5.099 -6.924 1.00 0.00 N ATOM 442 CA LYS A 32 -5.288 -6.040 -6.733 1.00 0.00 C ATOM 443 C LYS A 32 -4.798 -7.319 -6.064 1.00 0.00 C ATOM 444 O LYS A 32 -4.353 -8.252 -6.736 1.00 0.00 O ATOM 445 CB LYS A 32 -5.943 -6.367 -8.076 1.00 0.00 C ATOM 446 CG LYS A 32 -7.434 -6.633 -7.979 1.00 0.00 C ATOM 447 CD LYS A 32 -7.940 -7.425 -9.170 1.00 0.00 C ATOM 448 CE LYS A 32 -8.369 -6.508 -10.306 1.00 0.00 C ATOM 449 NZ LYS A 32 -8.614 -7.264 -11.566 1.00 0.00 N ATOM 0 H LYS A 32 -4.015 -4.845 -7.896 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.027 -5.574 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.775 -5.538 -8.764 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.454 -7.242 -8.505 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.647 -7.180 -7.061 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.970 -5.686 -7.917 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.157 -8.098 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.782 -8.046 -8.864 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.276 -5.975 -10.020 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.598 -5.757 -10.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.904 -6.604 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.742 -7.752 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.367 -7.964 -11.410 1.00 0.00 H new