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= -0.517 X(o=-0.52,f=-0.18) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.48 USER MOD Single : A 25 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.017) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 1.772 2.122 -10.903 1.00 0.00 N ATOM 180 CA GLY A 13 2.557 3.021 -10.078 1.00 0.00 C ATOM 181 C GLY A 13 2.002 3.142 -8.669 1.00 0.00 C ATOM 182 O GLY A 13 1.754 2.136 -8.007 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.586 2.663 -10.032 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.583 4.007 -10.542 1.00 0.00 H new ATOM 186 N CYS A 14 1.811 4.377 -8.215 1.00 0.00 N ATOM 187 CA CYS A 14 1.285 4.636 -6.878 1.00 0.00 C ATOM 188 C CYS A 14 2.096 3.892 -5.816 1.00 0.00 C ATOM 189 O CYS A 14 3.023 3.150 -6.132 1.00 0.00 O ATOM 190 CB CYS A 14 -0.174 4.254 -6.820 1.00 0.00 C ATOM 191 SG CYS A 14 -0.604 2.856 -5.724 1.00 0.00 S ATOM 0 H CYS A 14 2.014 5.218 -8.756 1.00 0.00 H new ATOM 0 HA CYS A 14 1.373 5.701 -6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.743 5.127 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.504 4.011 -7.830 1.00 0.00 H new ATOM 196 N PHE A 15 1.729 4.096 -4.555 1.00 0.00 N ATOM 197 CA PHE A 15 2.410 3.446 -3.437 1.00 0.00 C ATOM 198 C PHE A 15 2.561 1.952 -3.691 1.00 0.00 C ATOM 199 O PHE A 15 1.657 1.302 -4.213 1.00 0.00 O ATOM 200 CB PHE A 15 1.632 3.689 -2.143 1.00 0.00 C ATOM 201 CG PHE A 15 0.168 3.631 -2.308 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.466 2.427 -2.557 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.588 4.785 -2.217 1.00 0.00 C ATOM 204 CE1 PHE A 15 -1.840 2.376 -2.713 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.959 4.738 -2.375 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.589 3.533 -2.622 1.00 0.00 C ATOM 0 H PHE A 15 0.961 4.708 -4.279 1.00 0.00 H new ATOM 0 HA PHE A 15 3.407 3.876 -3.340 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.934 2.947 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.905 4.666 -1.744 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.116 1.520 -2.630 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.103 5.730 -2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.327 1.431 -2.906 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.541 5.645 -2.305 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.662 3.496 -2.743 1.00 0.00 H new ATOM 216 N GLY A 16 3.713 1.405 -3.313 1.00 0.00 N ATOM 217 CA GLY A 16 3.965 -0.011 -3.506 1.00 0.00 C ATOM 218 C GLY A 16 2.922 -0.850 -2.838 1.00 0.00 C ATOM 219 O GLY A 16 2.015 -0.341 -2.178 1.00 0.00 O ATOM 0 H GLY A 16 4.478 1.919 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.986 -0.236 -4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.947 -0.264 -3.107 1.00 0.00 H new ATOM 223 N HIS A 17 3.051 -2.160 -3.006 1.00 0.00 N ATOM 224 CA HIS A 17 2.107 -3.099 -2.404 1.00 0.00 C ATOM 225 C HIS A 17 2.615 -3.571 -1.047 1.00 0.00 C ATOM 226 O HIS A 17 3.769 -3.969 -0.902 1.00 0.00 O ATOM 227 CB HIS A 17 1.861 -4.311 -3.320 1.00 0.00 C ATOM 228 CG HIS A 17 2.603 -4.268 -4.620 1.00 0.00 C ATOM 229 ND1 HIS A 17 2.024 -3.868 -5.807 1.00 0.00 N ATOM 230 CD2 HIS A 17 3.887 -4.584 -4.920 1.00 0.00 C ATOM 231 CE1 HIS A 17 2.918 -3.936 -6.778 1.00 0.00 C ATOM 232 NE2 HIS A 17 4.056 -4.366 -6.266 1.00 0.00 N ATOM 0 H HIS A 17 3.795 -2.597 -3.550 1.00 0.00 H new ATOM 0 HA HIS A 17 1.161 -2.574 -2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.143 -5.218 -2.785 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.793 -4.383 -3.528 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.637 -4.941 -4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.747 -3.683 -7.814 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.921 -4.513 -6.786 1.00 0.00 H new ATOM 241 N LYS A 18 1.734 -3.524 -0.053 1.00 0.00 N ATOM 242 CA LYS A 18 2.071 -3.937 1.272 1.00 0.00 C ATOM 243 C LYS A 18 0.998 -3.478 2.249 1.00 0.00 C ATOM 244 O LYS A 18 0.983 -2.317 2.662 1.00 0.00 O ATOM 245 CB LYS A 18 3.434 -3.372 1.693 1.00 0.00 C ATOM 246 CG LYS A 18 4.486 -4.436 1.942 1.00 0.00 C ATOM 247 CD LYS A 18 5.892 -3.877 1.806 1.00 0.00 C ATOM 248 CE LYS A 18 6.410 -3.350 3.136 1.00 0.00 C ATOM 249 NZ LYS A 18 7.881 -3.536 3.271 1.00 0.00 N ATOM 0 H LYS A 18 0.774 -3.197 -0.160 1.00 0.00 H new ATOM 0 HA LYS A 18 2.131 -5.025 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.792 -2.695 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.307 -2.780 2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.354 -4.851 2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.350 -5.255 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.560 -4.654 1.436 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.897 -3.075 1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.168 -2.291 3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.903 -3.864 3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.195 -3.164 4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.110 -4.549 3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.367 -3.025 2.507 1.00 0.00 H new ATOM 263 N ILE A 19 0.099 -4.390 2.604 1.00 0.00 N ATOM 264 CA ILE A 19 -0.963 -4.090 3.536 1.00 0.00 C ATOM 265 C ILE A 19 -0.532 -3.110 4.623 1.00 0.00 C ATOM 266 O ILE A 19 -1.169 -2.091 4.850 1.00 0.00 O ATOM 267 CB ILE A 19 -1.505 -5.374 4.202 1.00 0.00 C ATOM 268 CG1 ILE A 19 -1.992 -6.360 3.138 1.00 0.00 C ATOM 269 CG2 ILE A 19 -2.629 -5.040 5.174 1.00 0.00 C ATOM 270 CD1 ILE A 19 -2.561 -7.639 3.714 1.00 0.00 C ATOM 0 H ILE A 19 0.092 -5.348 2.253 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.751 -3.621 2.947 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.695 -5.840 4.763 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.754 -5.876 2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.162 -6.607 2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.998 -5.957 5.633 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.253 -4.372 5.949 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.442 -4.551 4.636 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.886 -8.290 2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.795 -8.146 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.412 -7.403 4.353 1.00 0.00 H new ATOM 282 N ASP A 20 0.558 -3.425 5.281 1.00 0.00 N ATOM 283 CA ASP A 20 1.095 -2.574 6.332 1.00 0.00 C ATOM 284 C ASP A 20 0.051 -2.321 7.424 1.00 0.00 C ATOM 285 O ASP A 20 -1.108 -2.533 7.221 1.00 0.00 O ATOM 286 CB ASP A 20 1.578 -1.255 5.725 1.00 0.00 C ATOM 287 CG ASP A 20 1.847 -0.198 6.764 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.796 -0.365 7.557 1.00 0.00 O ATOM 289 OD2 ASP A 20 1.111 0.795 6.777 1.00 0.00 O ATOM 0 H ASP A 20 1.100 -4.272 5.109 1.00 0.00 H new ATOM 0 HA ASP A 20 1.939 -3.082 6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.488 -1.435 5.153 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.829 -0.887 5.024 1.00 0.00 H new ATOM 294 N ARG A 21 0.515 -1.869 8.583 1.00 0.00 N ATOM 295 CA ARG A 21 -0.364 -1.582 9.704 1.00 0.00 C ATOM 296 C ARG A 21 -1.063 -0.277 9.493 1.00 0.00 C ATOM 297 O ARG A 21 -0.734 0.469 8.586 1.00 0.00 O ATOM 298 CB ARG A 21 0.421 -1.551 11.012 1.00 0.00 C ATOM 299 CG ARG A 21 -0.134 -2.477 12.086 1.00 0.00 C ATOM 300 CD ARG A 21 -0.286 -3.900 11.565 1.00 0.00 C ATOM 301 NE ARG A 21 -1.612 -4.412 11.787 1.00 0.00 N ATOM 302 CZ ARG A 21 -2.044 -4.896 12.950 1.00 0.00 C ATOM 303 NH1 ARG A 21 -1.262 -4.932 14.000 1.00 0.00 N ATOM 304 NH2 ARG A 21 -3.289 -5.342 13.057 1.00 0.00 N ATOM 0 H ARG A 21 1.502 -1.693 8.769 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.108 -2.376 9.767 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.456 -1.825 10.810 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.430 -0.531 11.395 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.529 -2.473 12.951 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.101 -2.106 12.425 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.062 -3.922 10.499 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.440 -4.547 12.057 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.264 -4.404 11.002 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.305 -4.586 13.935 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.610 -5.306 14.883 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.912 -5.314 12.250 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.623 -5.713 13.946 1.00 0.00 H new ATOM 318 N ILE A 22 -2.055 -0.015 10.338 1.00 0.00 N ATOM 319 CA ILE A 22 -2.842 1.194 10.258 1.00 0.00 C ATOM 320 C ILE A 22 -1.962 2.410 9.982 1.00 0.00 C ATOM 321 O ILE A 22 -0.749 2.372 10.193 1.00 0.00 O ATOM 322 CB ILE A 22 -3.644 1.446 11.549 1.00 0.00 C ATOM 323 CG1 ILE A 22 -2.834 1.005 12.766 1.00 0.00 C ATOM 324 CG2 ILE A 22 -4.977 0.706 11.498 1.00 0.00 C ATOM 325 CD1 ILE A 22 -3.347 1.565 14.076 1.00 0.00 C ATOM 0 H ILE A 22 -2.330 -0.640 11.095 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.539 1.051 9.432 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.846 2.514 11.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.840 -0.084 12.820 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.797 1.312 12.631 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.533 0.893 12.417 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.557 1.059 10.645 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.796 -0.364 11.396 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.721 1.208 14.894 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.315 2.654 14.043 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.374 1.237 14.235 1.00 0.00 H new ATOM 337 N GLY A 23 -2.579 3.486 9.507 1.00 0.00 N ATOM 338 CA GLY A 23 -1.838 4.694 9.206 1.00 0.00 C ATOM 339 C GLY A 23 -2.534 5.560 8.175 1.00 0.00 C ATOM 340 O GLY A 23 -2.333 5.388 6.974 1.00 0.00 O ATOM 0 H GLY A 23 -3.581 3.542 9.325 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.697 5.268 10.122 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.846 4.427 8.841 1.00 0.00 H new ATOM 344 N SER A 24 -3.360 6.485 8.649 1.00 0.00 N ATOM 345 CA SER A 24 -4.102 7.385 7.776 1.00 0.00 C ATOM 346 C SER A 24 -3.222 7.934 6.654 1.00 0.00 C ATOM 347 O SER A 24 -3.515 7.754 5.474 1.00 0.00 O ATOM 348 CB SER A 24 -4.676 8.545 8.593 1.00 0.00 C ATOM 349 OG SER A 24 -3.676 9.512 8.880 1.00 0.00 O ATOM 0 H SER A 24 -3.533 6.632 9.643 1.00 0.00 H new ATOM 0 HA SER A 24 -4.912 6.815 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.492 9.013 8.042 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.097 8.165 9.524 1.00 0.00 H new ATOM 0 HG SER A 24 -4.068 10.243 9.401 1.00 0.00 H new ATOM 355 N HIS A 25 -2.138 8.606 7.036 1.00 0.00 N ATOM 356 CA HIS A 25 -1.207 9.179 6.070 1.00 0.00 C ATOM 357 C HIS A 25 -0.783 8.143 5.033 1.00 0.00 C ATOM 358 O HIS A 25 -0.995 8.327 3.834 1.00 0.00 O ATOM 359 CB HIS A 25 0.018 9.731 6.785 1.00 0.00 C ATOM 360 CG HIS A 25 0.564 10.952 6.137 1.00 0.00 C ATOM 361 ND1 HIS A 25 1.430 11.817 6.780 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.398 11.456 4.890 1.00 0.00 C ATOM 363 CE1 HIS A 25 1.763 12.794 5.957 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.152 12.599 4.806 1.00 0.00 N ATOM 0 H HIS A 25 -1.883 8.767 8.011 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.716 9.991 5.552 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.243 9.960 7.818 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.792 8.964 6.814 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.215 11.035 4.107 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.425 13.615 6.188 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.227 13.200 3.986 1.00 0.00 H new ATOM 373 N SER A 26 -0.189 7.054 5.504 1.00 0.00 N ATOM 374 CA SER A 26 0.231 5.989 4.616 1.00 0.00 C ATOM 375 C SER A 26 -0.920 5.297 3.955 1.00 0.00 C ATOM 376 O SER A 26 -2.023 5.270 4.503 1.00 0.00 O ATOM 377 CB SER A 26 1.063 4.968 5.398 1.00 0.00 C ATOM 378 OG SER A 26 2.066 5.605 6.171 1.00 0.00 O ATOM 0 H SER A 26 0.010 6.890 6.491 1.00 0.00 H new ATOM 0 HA SER A 26 0.828 6.445 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.411 4.388 6.051 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.526 4.266 4.705 1.00 0.00 H new ATOM 0 HG SER A 26 2.580 4.929 6.661 1.00 0.00 H new ATOM 384 N GLY A 27 -0.689 4.735 2.774 1.00 0.00 N ATOM 385 CA GLY A 27 -1.750 4.051 2.059 1.00 0.00 C ATOM 386 C GLY A 27 -1.227 3.074 1.025 1.00 0.00 C ATOM 387 O GLY A 27 -1.473 3.229 -0.151 1.00 0.00 O ATOM 0 H GLY A 27 0.214 4.741 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.377 3.516 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.384 4.788 1.567 1.00 0.00 H new ATOM 391 N LEU A 28 -0.504 2.058 1.490 1.00 0.00 N ATOM 392 CA LEU A 28 0.054 1.049 0.602 1.00 0.00 C ATOM 393 C LEU A 28 -1.047 0.213 -0.030 1.00 0.00 C ATOM 394 O LEU A 28 -2.233 0.490 0.148 1.00 0.00 O ATOM 395 CB LEU A 28 0.985 0.141 1.367 1.00 0.00 C ATOM 396 CG LEU A 28 2.273 0.814 1.845 1.00 0.00 C ATOM 397 CD1 LEU A 28 3.181 -0.189 2.528 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.986 1.478 0.676 1.00 0.00 C ATOM 0 H LEU A 28 -0.292 1.914 2.477 1.00 0.00 H new ATOM 0 HA LEU A 28 0.605 1.564 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.455 -0.257 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.246 -0.708 0.735 1.00 0.00 H new ATOM 0 HG LEU A 28 2.012 1.583 2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.091 0.311 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.668 -0.617 3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.438 -0.983 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.901 1.953 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.234 0.726 -0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.334 2.231 0.233 1.00 0.00 H new ATOM 410 N GLY A 29 -0.653 -0.778 -0.753 1.00 0.00 N ATOM 411 CA GLY A 29 -1.619 -1.638 -1.405 1.00 0.00 C ATOM 412 C GLY A 29 -2.198 -1.017 -2.665 1.00 0.00 C ATOM 413 O GLY A 29 -3.359 -0.604 -2.686 1.00 0.00 O ATOM 0 H GLY A 29 0.323 -1.024 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.144 -2.586 -1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.428 -1.862 -0.710 1.00 0.00 H new ATOM 417 N CYS A 30 -1.389 -0.953 -3.717 1.00 0.00 N ATOM 418 CA CYS A 30 -1.828 -0.381 -4.985 1.00 0.00 C ATOM 419 C CYS A 30 -2.834 -1.297 -5.676 1.00 0.00 C ATOM 420 O CYS A 30 -3.745 -0.832 -6.358 1.00 0.00 O ATOM 421 CB CYS A 30 -0.628 -0.145 -5.903 1.00 0.00 C ATOM 422 SG CYS A 30 -0.810 1.282 -6.990 1.00 0.00 S ATOM 0 H CYS A 30 -0.426 -1.290 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.313 0.572 -4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.264 -0.012 -5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.468 -1.035 -6.512 1.00 0.00 H new ATOM 427 N ASN A 31 -2.660 -2.605 -5.492 1.00 0.00 N ATOM 428 CA ASN A 31 -3.551 -3.585 -6.095 1.00 0.00 C ATOM 429 C ASN A 31 -4.989 -3.376 -5.634 1.00 0.00 C ATOM 430 O ASN A 31 -5.232 -2.883 -4.533 1.00 0.00 O ATOM 431 CB ASN A 31 -3.093 -5.002 -5.745 1.00 0.00 C ATOM 432 CG ASN A 31 -2.127 -5.569 -6.769 1.00 0.00 C ATOM 433 OD1 ASN A 31 -2.334 -6.661 -7.298 1.00 0.00 O ATOM 434 ND2 ASN A 31 -1.065 -4.824 -7.056 1.00 0.00 N ATOM 0 H ASN A 31 -1.910 -3.007 -4.930 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.515 -3.453 -7.176 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.616 -4.995 -4.765 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.963 -5.654 -5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.382 -5.151 -7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.933 -3.925 -6.593 1.00 0.00 H new ATOM 441 N LYS A 32 -5.942 -3.748 -6.484 1.00 0.00 N ATOM 442 CA LYS A 32 -7.351 -3.601 -6.167 1.00 0.00 C ATOM 443 C LYS A 32 -7.714 -4.377 -4.900 1.00 0.00 C ATOM 444 O LYS A 32 -7.475 -5.579 -4.809 1.00 0.00 O ATOM 445 CB LYS A 32 -8.198 -4.094 -7.339 1.00 0.00 C ATOM 446 CG LYS A 32 -8.065 -5.584 -7.608 1.00 0.00 C ATOM 447 CD LYS A 32 -8.324 -5.915 -9.069 1.00 0.00 C ATOM 448 CE LYS A 32 -7.798 -7.293 -9.435 1.00 0.00 C ATOM 449 NZ LYS A 32 -7.937 -7.572 -10.891 1.00 0.00 N ATOM 0 H LYS A 32 -5.758 -4.155 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.554 -2.545 -5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.245 -3.862 -7.142 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.914 -3.545 -8.237 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.064 -5.916 -7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.768 -6.132 -6.980 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.395 -5.869 -9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.850 -5.165 -9.702 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.749 -7.369 -9.149 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.338 -8.050 -8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.567 -8.521 -11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.941 -7.525 -11.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.401 -6.865 -11.433 1.00 0.00 H new