USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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= -0.0334 K(o=-0.033,f=-0.94) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.14) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00518 X(o=-0.0052,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.587 5.087 -10.073 1.00 0.00 N ATOM 180 CA GLY A 13 1.217 4.703 -9.784 1.00 0.00 C ATOM 181 C GLY A 13 0.918 4.691 -8.296 1.00 0.00 C ATOM 182 O GLY A 13 1.543 5.419 -7.529 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.537 5.394 -10.282 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.026 3.713 -10.198 1.00 0.00 H new ATOM 186 N CYS A 14 -0.022 3.860 -7.890 1.00 0.00 N ATOM 187 CA CYS A 14 -0.385 3.761 -6.488 1.00 0.00 C ATOM 188 C CYS A 14 0.764 3.314 -5.632 1.00 0.00 C ATOM 189 O CYS A 14 1.821 2.960 -6.159 1.00 0.00 O ATOM 190 CB CYS A 14 -1.544 2.779 -6.322 1.00 0.00 C ATOM 191 SG CYS A 14 -1.288 1.177 -7.148 1.00 0.00 S ATOM 0 H CYS A 14 -0.548 3.244 -8.509 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.679 4.758 -6.160 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.709 2.605 -5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.452 3.236 -6.714 1.00 0.00 H new ATOM 196 N PHE A 15 0.583 3.341 -4.317 1.00 0.00 N ATOM 197 CA PHE A 15 1.630 2.939 -3.393 1.00 0.00 C ATOM 198 C PHE A 15 2.040 1.490 -3.626 1.00 0.00 C ATOM 199 O PHE A 15 1.516 0.820 -4.520 1.00 0.00 O ATOM 200 CB PHE A 15 1.161 3.123 -1.953 1.00 0.00 C ATOM 201 CG PHE A 15 0.392 4.393 -1.724 1.00 0.00 C ATOM 202 CD1 PHE A 15 1.045 5.613 -1.653 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.950 4.364 -1.570 1.00 0.00 C ATOM 204 CE1 PHE A 15 0.339 6.782 -1.439 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.662 5.527 -1.353 1.00 0.00 C ATOM 206 CZ PHE A 15 -1.000 6.738 -1.289 1.00 0.00 C ATOM 0 H PHE A 15 -0.283 3.639 -3.868 1.00 0.00 H new ATOM 0 HA PHE A 15 2.499 3.573 -3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.536 2.275 -1.673 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.029 3.111 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.118 5.651 -1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.472 3.420 -1.617 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.859 7.728 -1.392 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.735 5.490 -1.233 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.555 7.649 -1.119 1.00 0.00 H new ATOM 216 N GLY A 16 2.984 1.011 -2.821 1.00 0.00 N ATOM 217 CA GLY A 16 3.447 -0.352 -2.955 1.00 0.00 C ATOM 218 C GLY A 16 2.343 -1.337 -2.727 1.00 0.00 C ATOM 219 O GLY A 16 1.168 -1.049 -2.953 1.00 0.00 O ATOM 0 H GLY A 16 3.435 1.546 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.865 -0.498 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.251 -0.535 -2.242 1.00 0.00 H new ATOM 223 N HIS A 17 2.721 -2.530 -2.276 1.00 0.00 N ATOM 224 CA HIS A 17 1.762 -3.590 -2.015 1.00 0.00 C ATOM 225 C HIS A 17 0.772 -3.173 -0.934 1.00 0.00 C ATOM 226 O HIS A 17 0.887 -2.095 -0.350 1.00 0.00 O ATOM 227 CB HIS A 17 2.493 -4.860 -1.596 1.00 0.00 C ATOM 228 CG HIS A 17 3.144 -5.585 -2.730 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.509 -5.838 -3.927 1.00 0.00 N ATOM 230 CD2 HIS A 17 4.387 -6.105 -2.847 1.00 0.00 C ATOM 231 CE1 HIS A 17 3.327 -6.489 -4.732 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.476 -6.664 -4.102 1.00 0.00 N ATOM 0 H HIS A 17 3.690 -2.784 -2.084 1.00 0.00 H new ATOM 0 HA HIS A 17 1.204 -3.783 -2.931 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.253 -4.604 -0.857 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.786 -5.530 -1.107 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.164 -6.085 -2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.097 -6.822 -5.733 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.295 -7.136 -4.484 1.00 0.00 H new ATOM 241 N LYS A 18 -0.183 -4.038 -0.679 1.00 0.00 N ATOM 242 CA LYS A 18 -1.178 -3.772 0.326 1.00 0.00 C ATOM 243 C LYS A 18 -0.816 -4.431 1.624 1.00 0.00 C ATOM 244 O LYS A 18 -1.683 -4.974 2.319 1.00 0.00 O ATOM 245 CB LYS A 18 -2.546 -4.271 -0.146 1.00 0.00 C ATOM 246 CG LYS A 18 -2.611 -5.778 -0.332 1.00 0.00 C ATOM 247 CD LYS A 18 -4.044 -6.287 -0.282 1.00 0.00 C ATOM 248 CE LYS A 18 -4.439 -6.697 1.097 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.314 -8.165 1.304 1.00 0.00 N ATOM 0 H LYS A 18 -0.289 -4.933 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.222 -2.695 0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.303 -3.969 0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.795 -3.785 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.162 -6.047 -1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.023 -6.267 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.719 -5.508 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.152 -7.135 -0.958 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.815 -6.175 1.822 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.468 -6.392 1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.599 -8.404 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.929 -8.664 0.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.327 -8.454 1.152 1.00 0.00 H new ATOM 263 N ILE A 19 0.429 -4.382 1.977 1.00 0.00 N ATOM 264 CA ILE A 19 0.904 -4.973 3.223 1.00 0.00 C ATOM 265 C ILE A 19 0.468 -4.142 4.424 1.00 0.00 C ATOM 266 O ILE A 19 -0.307 -4.593 5.244 1.00 0.00 O ATOM 267 CB ILE A 19 2.437 -5.104 3.235 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.930 -5.722 1.924 1.00 0.00 C ATOM 269 CG2 ILE A 19 2.888 -5.938 4.429 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.428 -5.933 1.882 1.00 0.00 C ATOM 0 H ILE A 19 1.158 -3.935 1.421 1.00 0.00 H new ATOM 0 HA ILE A 19 0.462 -5.967 3.290 1.00 0.00 H new ATOM 0 HB ILE A 19 2.872 -4.109 3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.432 -6.680 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.639 -5.077 1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.975 -6.022 4.424 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.565 -5.456 5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.447 -6.933 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.707 -6.374 0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.934 -4.975 2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.724 -6.603 2.690 1.00 0.00 H new ATOM 282 N ASP A 20 0.997 -2.927 4.522 1.00 0.00 N ATOM 283 CA ASP A 20 0.661 -2.034 5.623 1.00 0.00 C ATOM 284 C ASP A 20 -0.695 -1.442 5.436 1.00 0.00 C ATOM 285 O ASP A 20 -0.918 -0.631 4.539 1.00 0.00 O ATOM 286 CB ASP A 20 1.697 -0.912 5.733 1.00 0.00 C ATOM 287 CG ASP A 20 1.973 -0.516 7.173 1.00 0.00 C ATOM 288 OD1 ASP A 20 1.210 0.279 7.713 1.00 0.00 O ATOM 289 OD2 ASP A 20 2.946 -1.035 7.755 1.00 0.00 O ATOM 0 H ASP A 20 1.660 -2.539 3.852 1.00 0.00 H new ATOM 0 HA ASP A 20 0.663 -2.621 6.542 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.627 -1.233 5.263 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.345 -0.041 5.181 1.00 0.00 H new ATOM 294 N ARG A 21 -1.626 -1.850 6.292 1.00 0.00 N ATOM 295 CA ARG A 21 -2.996 -1.358 6.222 1.00 0.00 C ATOM 296 C ARG A 21 -3.089 0.041 6.741 1.00 0.00 C ATOM 297 O ARG A 21 -3.553 0.284 7.856 1.00 0.00 O ATOM 298 CB ARG A 21 -3.927 -2.267 7.032 1.00 0.00 C ATOM 299 CG ARG A 21 -4.704 -3.253 6.177 1.00 0.00 C ATOM 300 CD ARG A 21 -3.778 -4.236 5.481 1.00 0.00 C ATOM 301 NE ARG A 21 -4.388 -5.559 5.342 1.00 0.00 N ATOM 302 CZ ARG A 21 -3.696 -6.669 5.101 1.00 0.00 C ATOM 303 NH1 ARG A 21 -2.376 -6.626 4.976 1.00 0.00 N ATOM 304 NH2 ARG A 21 -4.331 -7.830 4.989 1.00 0.00 N ATOM 0 H ARG A 21 -1.456 -2.520 7.042 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.302 -1.364 5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.337 -2.819 7.764 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.630 -1.649 7.590 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.412 -3.798 6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.287 -2.711 5.432 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.516 -3.852 4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.850 -4.322 6.046 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.401 -5.634 5.435 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.884 -5.737 5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.853 -7.482 4.791 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.345 -7.868 5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.804 -8.684 4.804 1.00 0.00 H new ATOM 318 N ILE A 22 -2.638 0.991 5.922 1.00 0.00 N ATOM 319 CA ILE A 22 -2.666 2.406 6.294 1.00 0.00 C ATOM 320 C ILE A 22 -1.959 2.635 7.625 1.00 0.00 C ATOM 321 O ILE A 22 -1.555 1.689 8.296 1.00 0.00 O ATOM 322 CB ILE A 22 -4.110 2.948 6.390 1.00 0.00 C ATOM 323 CG1 ILE A 22 -5.048 2.173 5.461 1.00 0.00 C ATOM 324 CG2 ILE A 22 -4.141 4.432 6.059 1.00 0.00 C ATOM 325 CD1 ILE A 22 -6.485 2.648 5.519 1.00 0.00 C ATOM 0 H ILE A 22 -2.249 0.807 4.997 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.143 2.946 5.505 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.458 2.811 7.414 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.686 2.261 4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.013 1.115 5.722 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.165 4.799 6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.510 4.975 6.763 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.770 4.587 5.046 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.092 2.054 4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.865 2.534 6.534 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.533 3.698 5.229 1.00 0.00 H new ATOM 337 N GLY A 23 -1.809 3.900 8.001 1.00 0.00 N ATOM 338 CA GLY A 23 -1.147 4.228 9.253 1.00 0.00 C ATOM 339 C GLY A 23 -1.220 5.708 9.575 1.00 0.00 C ATOM 340 O GLY A 23 -2.107 6.146 10.312 1.00 0.00 O ATOM 0 H GLY A 23 -2.133 4.704 7.463 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.605 3.660 10.063 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.102 3.922 9.200 1.00 0.00 H new ATOM 344 N SER A 24 -0.286 6.480 9.030 1.00 0.00 N ATOM 345 CA SER A 24 -0.251 7.920 9.267 1.00 0.00 C ATOM 346 C SER A 24 -0.425 8.688 7.960 1.00 0.00 C ATOM 347 O SER A 24 -1.524 9.140 7.640 1.00 0.00 O ATOM 348 CB SER A 24 1.040 8.310 9.934 1.00 0.00 C ATOM 349 OG SER A 24 2.031 7.325 9.720 1.00 0.00 O ATOM 0 H SER A 24 0.456 6.134 8.422 1.00 0.00 H new ATOM 0 HA SER A 24 -1.078 8.177 9.928 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.382 9.268 9.543 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.877 8.442 11.004 1.00 0.00 H new ATOM 0 HG SER A 24 2.863 7.597 10.160 1.00 0.00 H new ATOM 355 N HIS A 25 0.629 8.838 7.213 1.00 0.00 N ATOM 356 CA HIS A 25 0.591 9.550 5.939 1.00 0.00 C ATOM 357 C HIS A 25 0.316 8.594 4.785 1.00 0.00 C ATOM 358 O HIS A 25 -0.542 8.831 3.971 1.00 0.00 O ATOM 359 CB HIS A 25 1.914 10.285 5.708 1.00 0.00 C ATOM 360 CG HIS A 25 1.742 11.666 5.153 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.720 12.310 4.419 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.703 12.527 5.228 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.284 13.506 4.069 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.062 13.662 4.545 1.00 0.00 N ATOM 0 H HIS A 25 1.550 8.474 7.458 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.221 10.276 5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.456 10.346 6.652 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.530 9.701 5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.236 12.354 5.732 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.834 14.234 3.491 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.480 14.491 4.425 1.00 0.00 H new ATOM 373 N SER A 26 1.085 7.514 4.722 1.00 0.00 N ATOM 374 CA SER A 26 0.924 6.521 3.663 1.00 0.00 C ATOM 375 C SER A 26 -0.448 5.927 3.683 1.00 0.00 C ATOM 376 O SER A 26 -1.230 6.185 4.599 1.00 0.00 O ATOM 377 CB SER A 26 1.960 5.410 3.820 1.00 0.00 C ATOM 378 OG SER A 26 3.139 5.700 3.091 1.00 0.00 O ATOM 0 H SER A 26 1.826 7.302 5.390 1.00 0.00 H new ATOM 0 HA SER A 26 1.070 7.026 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.204 5.283 4.875 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.539 4.466 3.475 1.00 0.00 H new ATOM 0 HG SER A 26 3.785 4.973 3.211 1.00 0.00 H new ATOM 384 N GLY A 27 -0.764 5.132 2.666 1.00 0.00 N ATOM 385 CA GLY A 27 -2.076 4.517 2.587 1.00 0.00 C ATOM 386 C GLY A 27 -2.160 3.476 1.484 1.00 0.00 C ATOM 387 O GLY A 27 -2.834 3.690 0.474 1.00 0.00 O ATOM 0 H GLY A 27 -0.136 4.903 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.314 4.050 3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.826 5.288 2.413 1.00 0.00 H new ATOM 391 N LEU A 28 -1.478 2.354 1.679 1.00 0.00 N ATOM 392 CA LEU A 28 -1.480 1.280 0.694 1.00 0.00 C ATOM 393 C LEU A 28 -2.893 0.769 0.451 1.00 0.00 C ATOM 394 O LEU A 28 -3.847 1.222 1.080 1.00 0.00 O ATOM 395 CB LEU A 28 -0.579 0.136 1.159 1.00 0.00 C ATOM 396 CG LEU A 28 0.813 0.538 1.529 1.00 0.00 C ATOM 397 CD1 LEU A 28 1.633 -0.651 1.909 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.472 1.286 0.379 1.00 0.00 C ATOM 0 H LEU A 28 -0.917 2.164 2.510 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.094 1.677 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.043 -0.345 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.527 -0.611 0.367 1.00 0.00 H new ATOM 0 HG LEU A 28 0.754 1.200 2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.640 -0.329 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.176 -1.150 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.682 -1.343 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.485 1.572 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.510 0.642 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.894 2.181 0.148 1.00 0.00 H new ATOM 410 N GLY A 29 -3.025 -0.175 -0.436 1.00 0.00 N ATOM 411 CA GLY A 29 -4.327 -0.707 -0.749 1.00 0.00 C ATOM 412 C GLY A 29 -4.579 -0.798 -2.240 1.00 0.00 C ATOM 413 O GLY A 29 -5.664 -0.460 -2.718 1.00 0.00 O ATOM 0 H GLY A 29 -2.253 -0.593 -0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.426 -1.698 -0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.091 -0.077 -0.293 1.00 0.00 H new ATOM 417 N CYS A 30 -3.569 -1.252 -2.984 1.00 0.00 N ATOM 418 CA CYS A 30 -3.685 -1.382 -4.430 1.00 0.00 C ATOM 419 C CYS A 30 -3.731 -2.850 -4.842 1.00 0.00 C ATOM 420 O CYS A 30 -4.697 -3.302 -5.460 1.00 0.00 O ATOM 421 CB CYS A 30 -2.509 -0.688 -5.125 1.00 0.00 C ATOM 422 SG CYS A 30 -2.951 0.113 -6.677 1.00 0.00 S ATOM 0 H CYS A 30 -2.665 -1.534 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.615 -0.904 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.088 0.057 -4.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.727 -1.423 -5.316 1.00 0.00 H new ATOM 427 N ASN A 31 -2.690 -3.594 -4.487 1.00 0.00 N ATOM 428 CA ASN A 31 -2.610 -5.012 -4.821 1.00 0.00 C ATOM 429 C ASN A 31 -3.629 -5.814 -4.016 1.00 0.00 C ATOM 430 O ASN A 31 -3.979 -5.443 -2.893 1.00 0.00 O ATOM 431 CB ASN A 31 -1.200 -5.543 -4.556 1.00 0.00 C ATOM 432 CG ASN A 31 -0.305 -5.376 -5.753 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.131 -6.358 -6.345 1.00 0.00 O ATOM 434 ND2 ASN A 31 -0.037 -4.131 -6.113 1.00 0.00 N ATOM 0 H ASN A 31 -1.888 -3.238 -3.967 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.837 -5.125 -5.881 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.768 -5.018 -3.704 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.254 -6.598 -4.287 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.560 -3.951 -6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.427 -3.352 -5.583 1.00 0.00 H new ATOM 441 N LYS A 32 -4.100 -6.912 -4.594 1.00 0.00 N ATOM 442 CA LYS A 32 -5.078 -7.770 -3.928 1.00 0.00 C ATOM 443 C LYS A 32 -5.314 -9.048 -4.728 1.00 0.00 C ATOM 444 O LYS A 32 -6.197 -9.102 -5.583 1.00 0.00 O ATOM 445 CB LYS A 32 -6.397 -7.021 -3.742 1.00 0.00 C ATOM 446 CG LYS A 32 -7.450 -7.821 -2.992 1.00 0.00 C ATOM 447 CD LYS A 32 -7.391 -7.556 -1.496 1.00 0.00 C ATOM 448 CE LYS A 32 -8.711 -7.872 -0.819 1.00 0.00 C ATOM 449 NZ LYS A 32 -8.512 -8.465 0.525 1.00 0.00 N ATOM 0 H LYS A 32 -3.822 -7.231 -5.522 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.681 -8.043 -2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.206 -6.093 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.790 -6.746 -4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.440 -7.565 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.303 -8.884 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.600 -8.159 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.133 -6.512 -1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.301 -6.960 -0.730 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.282 -8.562 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.437 -8.667 0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.970 -9.348 0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.989 -7.796 1.126 1.00 0.00 H new