USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 125 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: E 3 CYS SG : rot 179:sc= 0.663 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.08 K(o=-5.6,f=-3.1) USER MOD Set 1.3: E 6 CYS SG : rot -50:sc= 0.0949 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.245 X(o=-5.6,f=-5.8) USER MOD Set 1.5: E 16 CYS SG : rot 97:sc= -2.05 USER MOD Single : E 2 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.02) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.916 X(o=-0.92,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.388 -2.468 6.387 1.00 0.00 N ATOM 177 CA LYS E 2 4.505 -1.365 6.048 1.00 0.00 C ATOM 178 C LYS E 2 4.754 -0.910 4.606 1.00 0.00 C ATOM 179 O LYS E 2 5.757 -0.241 4.334 1.00 0.00 O ATOM 180 CB LYS E 2 4.699 -0.168 6.980 1.00 0.00 C ATOM 181 CG LYS E 2 6.156 0.267 7.137 1.00 0.00 C ATOM 182 CD LYS E 2 6.601 0.346 8.585 1.00 0.00 C ATOM 183 CE LYS E 2 6.378 1.653 9.230 1.00 0.00 C ATOM 184 NZ LYS E 2 4.963 1.873 9.558 1.00 0.00 N ATOM 0 HA LYS E 2 3.484 -1.730 6.160 1.00 0.00 H new ATOM 0 HB2 LYS E 2 4.118 0.673 6.601 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.297 -0.416 7.962 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.798 -0.434 6.604 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.290 1.242 6.668 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.074 -0.419 9.155 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.663 0.107 8.638 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.974 1.714 10.140 1.00 0.00 H new ATOM 0 HE3 LYS E 2 6.724 2.447 8.568 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.859 2.781 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.402 1.892 8.682 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.625 1.103 10.169 1.00 0.00 H new ATOM 198 N CYS E 3 3.695 -0.961 3.803 1.00 0.00 N ATOM 199 CA CYS E 3 3.596 -0.120 2.602 1.00 0.00 C ATOM 200 C CYS E 3 3.607 1.350 3.010 1.00 0.00 C ATOM 201 O CYS E 3 2.794 1.770 3.843 1.00 0.00 O ATOM 202 CB CYS E 3 2.335 -0.478 1.822 1.00 0.00 C ATOM 203 SG CYS E 3 2.203 0.263 0.179 1.00 0.00 S ATOM 0 H CYS E 3 2.893 -1.572 3.957 1.00 0.00 H new ATOM 0 HA CYS E 3 4.451 -0.298 1.950 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.288 -1.562 1.718 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.467 -0.176 2.409 1.00 0.00 H new ATOM 0 HG CYS E 3 1.106 -0.138 -0.391 1.00 0.00 H new ATOM 208 N PHE E 4 4.195 2.173 2.132 1.00 0.00 N ATOM 209 CA PHE E 4 4.360 3.586 2.457 1.00 0.00 C ATOM 210 C PHE E 4 3.707 4.470 1.407 1.00 0.00 C ATOM 211 O PHE E 4 3.258 5.583 1.722 1.00 0.00 O ATOM 212 CB PHE E 4 5.837 4.012 2.646 1.00 0.00 C ATOM 213 CG PHE E 4 6.169 4.312 4.080 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.684 3.564 5.151 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.021 5.392 4.326 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.075 3.863 6.461 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.424 5.702 5.615 1.00 0.00 C ATOM 218 CZ PHE E 4 6.979 4.916 6.680 1.00 0.00 C ATOM 0 H PHE E 4 4.553 1.892 1.219 1.00 0.00 H new ATOM 0 HA PHE E 4 3.862 3.721 3.417 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.490 3.218 2.283 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.038 4.894 2.037 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.001 2.747 4.969 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.370 5.994 3.500 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.687 3.292 7.292 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.076 6.544 5.794 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.333 5.119 7.680 1.00 0.00 H new ATOM 228 N ASN E 5 3.360 3.869 0.272 1.00 0.00 N ATOM 229 CA ASN E 5 2.452 4.486 -0.688 1.00 0.00 C ATOM 230 C ASN E 5 1.102 4.771 -0.029 1.00 0.00 C ATOM 231 O ASN E 5 0.665 5.920 0.026 1.00 0.00 O ATOM 232 CB ASN E 5 2.331 3.629 -1.953 1.00 0.00 C ATOM 233 CG ASN E 5 1.510 4.291 -3.043 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.053 4.711 -4.078 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.241 4.569 -2.732 1.00 0.00 N ATOM 0 H ASN E 5 3.698 2.948 -0.006 1.00 0.00 H new ATOM 0 HA ASN E 5 2.861 5.445 -1.006 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.329 3.415 -2.337 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.877 2.672 -1.695 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.322 5.147 -3.356 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.165 4.203 -1.871 1.00 0.00 H new ATOM 242 N CYS E 6 0.660 3.793 0.775 1.00 0.00 N ATOM 243 CA CYS E 6 -0.576 3.952 1.518 1.00 0.00 C ATOM 244 C CYS E 6 -0.325 4.056 3.015 1.00 0.00 C ATOM 245 O CYS E 6 -0.947 4.872 3.704 1.00 0.00 O ATOM 246 CB CYS E 6 -1.615 2.899 1.170 1.00 0.00 C ATOM 247 SG CYS E 6 -1.125 1.188 1.485 1.00 0.00 S ATOM 0 H CYS E 6 1.137 2.903 0.919 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.007 4.902 1.204 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.523 3.109 1.736 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.867 2.998 0.114 1.00 0.00 H new ATOM 0 HG CYS E 6 0.046 0.969 0.965 1.00 0.00 H new ATOM 252 N GLY E 7 0.361 3.047 3.548 1.00 0.00 N ATOM 253 CA GLY E 7 0.503 2.893 4.987 1.00 0.00 C ATOM 254 C GLY E 7 0.126 1.479 5.416 1.00 0.00 C ATOM 255 O GLY E 7 0.572 0.994 6.456 1.00 0.00 O ATOM 0 H GLY E 7 0.827 2.324 3.000 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.531 3.106 5.281 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.132 3.616 5.500 1.00 0.00 H new ATOM 259 N LYS E 8 -0.893 0.941 4.751 1.00 0.00 N ATOM 260 CA LYS E 8 -1.454 -0.348 5.128 1.00 0.00 C ATOM 261 C LYS E 8 -0.398 -1.444 4.996 1.00 0.00 C ATOM 262 O LYS E 8 0.645 -1.235 4.372 1.00 0.00 O ATOM 263 CB LYS E 8 -2.664 -0.719 4.270 1.00 0.00 C ATOM 264 CG LYS E 8 -4.007 -0.540 4.981 1.00 0.00 C ATOM 265 CD LYS E 8 -5.152 -1.242 4.277 1.00 0.00 C ATOM 266 CE LYS E 8 -6.465 -0.586 4.427 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.927 -0.588 5.821 1.00 0.00 N ATOM 0 H LYS E 8 -1.345 1.380 3.949 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.780 -0.263 6.165 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.658 -0.108 3.367 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.568 -1.757 3.953 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.926 -0.921 5.999 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.232 0.524 5.056 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.917 -1.315 3.215 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.225 -2.261 4.658 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.400 0.441 4.069 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -7.198 -1.096 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.853 -0.118 5.881 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.015 -1.569 6.156 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.241 -0.079 6.415 1.00 0.00 H new ATOM 281 N GLU E 9 -0.543 -2.472 5.828 1.00 0.00 N ATOM 282 CA GLU E 9 0.523 -3.443 6.039 1.00 0.00 C ATOM 283 C GLU E 9 0.579 -4.430 4.875 1.00 0.00 C ATOM 284 O GLU E 9 -0.438 -5.023 4.508 1.00 0.00 O ATOM 285 CB GLU E 9 0.236 -4.163 7.363 1.00 0.00 C ATOM 286 CG GLU E 9 -0.958 -4.875 7.649 1.00 0.00 C ATOM 287 CD GLU E 9 -0.987 -6.333 7.298 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.532 -7.216 8.003 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.625 -6.551 6.245 1.00 0.00 O ATOM 0 H GLU E 9 -1.390 -2.653 6.367 1.00 0.00 H new ATOM 0 HA GLU E 9 1.493 -2.949 6.087 1.00 0.00 H new ATOM 0 HB2 GLU E 9 1.051 -4.872 7.504 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.332 -3.408 8.144 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.161 -4.780 8.716 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.778 -4.385 7.124 1.00 0.00 H new ATOM 296 N GLY E 10 1.801 -4.794 4.492 1.00 0.00 N ATOM 297 CA GLY E 10 2.021 -5.977 3.667 1.00 0.00 C ATOM 298 C GLY E 10 2.820 -5.614 2.418 1.00 0.00 C ATOM 299 O GLY E 10 3.864 -6.216 2.148 1.00 0.00 O ATOM 0 H GLY E 10 2.651 -4.288 4.740 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.555 -6.734 4.241 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.063 -6.411 3.380 1.00 0.00 H new ATOM 303 N HIS E 11 2.189 -4.845 1.532 1.00 0.00 N ATOM 304 CA HIS E 11 2.612 -4.788 0.133 1.00 0.00 C ATOM 305 C HIS E 11 3.423 -3.521 -0.124 1.00 0.00 C ATOM 306 O HIS E 11 3.852 -2.850 0.820 1.00 0.00 O ATOM 307 CB HIS E 11 1.438 -4.865 -0.870 1.00 0.00 C ATOM 308 CG HIS E 11 0.500 -3.694 -0.757 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.631 -3.688 0.019 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.684 -2.406 -1.151 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.072 -2.444 0.141 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.227 -1.633 -0.461 1.00 0.00 N ATOM 0 H HIS E 11 1.387 -4.256 1.756 1.00 0.00 H new ATOM 0 HA HIS E 11 3.228 -5.672 -0.033 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.834 -4.911 -1.884 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.882 -5.788 -0.703 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.065 -4.511 0.437 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.408 -2.053 -1.870 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.976 -2.145 0.651 1.00 0.00 H new ATOM 320 N ILE E 12 3.916 -3.410 -1.354 1.00 0.00 N ATOM 321 CA ILE E 12 4.896 -2.387 -1.705 1.00 0.00 C ATOM 322 C ILE E 12 4.174 -1.113 -2.150 1.00 0.00 C ATOM 323 O ILE E 12 3.301 -1.190 -3.031 1.00 0.00 O ATOM 324 CB ILE E 12 5.848 -2.936 -2.836 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.975 -1.911 -3.102 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.084 -3.317 -4.123 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.404 -2.434 -2.818 1.00 0.00 C ATOM 0 H ILE E 12 3.651 -4.019 -2.128 1.00 0.00 H new ATOM 0 HA ILE E 12 5.507 -2.142 -0.836 1.00 0.00 H new ATOM 0 HB ILE E 12 6.297 -3.865 -2.486 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.919 -1.592 -4.143 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.797 -1.028 -2.488 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.788 -3.689 -4.868 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.353 -4.093 -3.896 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.571 -2.439 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.128 -1.648 -3.032 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.483 -2.725 -1.771 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.608 -3.298 -3.451 1.00 0.00 H new ATOM 339 N ALA E 13 4.876 -0.009 -1.973 1.00 0.00 N ATOM 340 CA ALA E 13 4.618 1.230 -2.702 1.00 0.00 C ATOM 341 C ALA E 13 4.508 1.036 -4.199 1.00 0.00 C ATOM 342 O ALA E 13 3.586 1.541 -4.847 1.00 0.00 O ATOM 343 CB ALA E 13 5.798 2.152 -2.367 1.00 0.00 C ATOM 0 H ALA E 13 5.651 0.059 -1.313 1.00 0.00 H new ATOM 0 HA ALA E 13 3.655 1.644 -2.402 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.673 3.105 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.833 2.322 -1.291 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.728 1.685 -2.691 1.00 0.00 H new ATOM 349 N ARG E 14 5.476 0.321 -4.774 1.00 0.00 N ATOM 350 CA ARG E 14 5.649 0.315 -6.226 1.00 0.00 C ATOM 351 C ARG E 14 4.404 -0.219 -6.918 1.00 0.00 C ATOM 352 O ARG E 14 4.240 -0.097 -8.131 1.00 0.00 O ATOM 353 CB ARG E 14 6.873 -0.514 -6.639 1.00 0.00 C ATOM 354 CG ARG E 14 7.184 -0.487 -8.128 1.00 0.00 C ATOM 355 CD ARG E 14 7.424 0.902 -8.615 1.00 0.00 C ATOM 356 NE ARG E 14 8.445 0.951 -9.652 1.00 0.00 N ATOM 357 CZ ARG E 14 8.167 1.130 -10.945 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.919 1.088 -11.401 1.00 0.00 N ATOM 359 NH2 ARG E 14 9.169 1.309 -11.807 1.00 0.00 N ATOM 0 H ARG E 14 6.145 -0.255 -4.263 1.00 0.00 H new ATOM 0 HA ARG E 14 5.811 1.347 -6.539 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.743 -0.150 -6.093 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.715 -1.548 -6.333 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.063 -1.100 -8.328 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.355 -0.929 -8.681 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.493 1.315 -9.004 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.727 1.531 -7.778 1.00 0.00 H new ATOM 0 HE ARG E 14 9.421 0.843 -9.377 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.146 0.916 -10.758 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.734 1.228 -12.394 1.00 0.00 H new ATOM 0 HH21 ARG E 14 10.134 1.308 -11.475 1.00 0.00 H new ATOM 0 HH22 ARG E 14 8.971 1.447 -12.798 1.00 0.00 H new ATOM 373 N ASN E 15 3.476 -0.730 -6.107 1.00 0.00 N ATOM 374 CA ASN E 15 2.419 -1.601 -6.683 1.00 0.00 C ATOM 375 C ASN E 15 1.074 -1.222 -6.101 1.00 0.00 C ATOM 376 O ASN E 15 0.124 -2.015 -6.106 1.00 0.00 O ATOM 377 CB ASN E 15 2.873 -3.042 -6.603 1.00 0.00 C ATOM 378 CG ASN E 15 2.069 -3.999 -5.764 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.573 -5.027 -6.262 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.935 -3.698 -4.471 1.00 0.00 N ATOM 0 H ASN E 15 3.422 -0.575 -5.100 1.00 0.00 H new ATOM 0 HA ASN E 15 2.260 -1.451 -7.751 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.906 -3.437 -7.618 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.896 -3.048 -6.226 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.412 -4.319 -3.854 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.356 -2.846 -4.099 1.00 0.00 H new ATOM 387 N CYS E 16 1.032 -0.083 -5.421 1.00 0.00 N ATOM 388 CA CYS E 16 -0.022 0.199 -4.443 1.00 0.00 C ATOM 389 C CYS E 16 -1.337 0.476 -5.175 1.00 0.00 C ATOM 390 O CYS E 16 -2.375 -0.094 -4.790 1.00 0.00 O ATOM 391 CB CYS E 16 0.404 1.363 -3.553 1.00 0.00 C ATOM 392 SG CYS E 16 -0.669 1.706 -2.148 1.00 0.00 S ATOM 0 H CYS E 16 1.717 0.666 -5.526 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.182 -0.664 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.408 1.162 -3.179 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.466 2.262 -4.167 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.190 1.131 -1.085 1.00 0.00 H new ATOM 397 N ARG E 17 -1.400 1.642 -5.818 1.00 0.00 N ATOM 398 CA ARG E 17 -2.643 2.328 -6.122 1.00 0.00 C ATOM 399 C ARG E 17 -3.191 3.051 -4.899 1.00 0.00 C ATOM 400 O ARG E 17 -3.597 4.214 -4.982 1.00 0.00 O ATOM 401 CB ARG E 17 -3.710 1.417 -6.729 1.00 0.00 C ATOM 402 CG ARG E 17 -4.929 2.141 -7.286 1.00 0.00 C ATOM 403 CD ARG E 17 -6.091 1.216 -7.426 1.00 0.00 C ATOM 404 NE ARG E 17 -6.775 1.000 -6.159 1.00 0.00 N ATOM 405 CZ ARG E 17 -7.978 1.510 -5.882 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.542 2.423 -6.666 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.601 1.136 -4.765 1.00 0.00 N ATOM 0 H ARG E 17 -0.572 2.139 -6.145 1.00 0.00 H new ATOM 0 HA ARG E 17 -2.393 3.064 -6.886 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -3.256 0.832 -7.529 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.041 0.711 -5.967 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.196 2.967 -6.627 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.686 2.573 -8.257 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.794 1.625 -8.152 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -5.747 0.259 -7.819 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.313 0.432 -5.449 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.055 2.749 -7.501 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.462 2.797 -6.433 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.159 0.468 -4.134 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.520 1.518 -4.541 1.00 0.00 H new ATOM 421 N ALA E 18 -3.367 2.305 -3.814 1.00 0.00 N ATOM 422 CA ALA E 18 -4.111 2.794 -2.661 1.00 0.00 C ATOM 423 C ALA E 18 -5.554 3.102 -3.053 1.00 0.00 C ATOM 424 O ALA E 18 -5.837 4.220 -3.509 1.00 0.00 O ATOM 425 CB ALA E 18 -3.428 4.024 -2.071 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.458 2.323 -2.715 1.00 0.00 O ATOM 0 H ALA E 18 -3.003 1.358 -3.710 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.126 2.017 -1.897 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.996 4.378 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.417 3.763 -1.757 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.382 4.811 -2.824 1.00 0.00 H new