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 175:sc= 0.57 USER MOD Set 1.2: E 5 ASN : amide:sc= -3.22 K(o=-3,f=1.1) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.869 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.405 K(o=-3,f=-1.7) USER MOD Set 1.5: E 16 CYS SG : rot 117:sc= -0.834 USER MOD Single : E 2 LYS NZ :NH3+ -110:sc= -0.398 (180deg=-1.85) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -5.05! K(o=-5!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.826 -2.484 6.074 1.00 0.00 N ATOM 177 CA LYS E 2 4.720 -1.569 5.816 1.00 0.00 C ATOM 178 C LYS E 2 4.872 -0.926 4.439 1.00 0.00 C ATOM 179 O LYS E 2 5.855 -0.229 4.177 1.00 0.00 O ATOM 180 CB LYS E 2 4.633 -0.468 6.874 1.00 0.00 C ATOM 181 CG LYS E 2 5.938 0.303 7.081 1.00 0.00 C ATOM 182 CD LYS E 2 5.920 1.179 8.319 1.00 0.00 C ATOM 183 CE LYS E 2 4.803 2.140 8.379 1.00 0.00 C ATOM 184 NZ LYS E 2 3.576 1.528 8.904 1.00 0.00 N ATOM 0 HA LYS E 2 3.803 -2.157 5.854 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.850 0.234 6.589 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.332 -0.913 7.822 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.764 -0.405 7.156 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.129 0.924 6.206 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.878 0.538 9.200 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.859 1.730 8.371 1.00 0.00 H new ATOM 0 HE2 LYS E 2 5.085 2.984 9.009 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.612 2.536 7.382 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.877 1.440 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.794 0.585 9.284 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.187 2.125 9.662 1.00 0.00 H new ATOM 198 N CYS E 3 3.779 -0.938 3.683 1.00 0.00 N ATOM 199 CA CYS E 3 3.637 -0.052 2.524 1.00 0.00 C ATOM 200 C CYS E 3 3.674 1.405 2.985 1.00 0.00 C ATOM 201 O CYS E 3 2.787 1.833 3.738 1.00 0.00 O ATOM 202 CB CYS E 3 2.349 -0.376 1.775 1.00 0.00 C ATOM 203 SG CYS E 3 2.158 0.432 0.170 1.00 0.00 S ATOM 0 H CYS E 3 2.979 -1.548 3.848 1.00 0.00 H new ATOM 0 HA CYS E 3 4.467 -0.208 1.835 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.297 -1.455 1.628 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.504 -0.099 2.405 1.00 0.00 H new ATOM 0 HG CYS E 3 1.078 -0.002 -0.408 1.00 0.00 H new ATOM 208 N PHE E 4 4.321 2.231 2.146 1.00 0.00 N ATOM 209 CA PHE E 4 4.477 3.640 2.492 1.00 0.00 C ATOM 210 C PHE E 4 3.774 4.532 1.483 1.00 0.00 C ATOM 211 O PHE E 4 3.330 5.638 1.828 1.00 0.00 O ATOM 212 CB PHE E 4 5.956 4.082 2.626 1.00 0.00 C ATOM 213 CG PHE E 4 6.280 4.594 4.000 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.842 3.975 5.170 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.116 5.710 4.086 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.181 4.500 6.421 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.469 6.244 5.316 1.00 0.00 C ATOM 218 CZ PHE E 4 6.977 5.656 6.484 1.00 0.00 C ATOM 0 H PHE E 4 4.730 1.954 1.254 1.00 0.00 H new ATOM 0 HA PHE E 4 4.014 3.752 3.472 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.606 3.239 2.393 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.167 4.860 1.892 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.236 3.083 5.110 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.493 6.163 3.181 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.836 4.023 7.326 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.118 7.106 5.371 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.211 6.094 7.443 1.00 0.00 H new ATOM 228 N ASN E 5 3.418 3.954 0.340 1.00 0.00 N ATOM 229 CA ASN E 5 2.513 4.596 -0.604 1.00 0.00 C ATOM 230 C ASN E 5 1.169 4.892 0.062 1.00 0.00 C ATOM 231 O ASN E 5 0.750 6.046 0.140 1.00 0.00 O ATOM 232 CB ASN E 5 2.372 3.752 -1.879 1.00 0.00 C ATOM 233 CG ASN E 5 1.545 4.424 -2.953 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.072 4.820 -4.006 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.266 4.659 -2.654 1.00 0.00 N ATOM 0 H ASN E 5 3.746 3.035 0.045 1.00 0.00 H new ATOM 0 HA ASN E 5 2.934 5.554 -0.909 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.364 3.537 -2.276 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.916 2.795 -1.624 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.321 5.183 -3.302 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.124 4.314 -1.777 1.00 0.00 H new ATOM 242 N CYS E 6 0.686 3.895 0.812 1.00 0.00 N ATOM 243 CA CYS E 6 -0.570 4.048 1.524 1.00 0.00 C ATOM 244 C CYS E 6 -0.356 4.115 3.028 1.00 0.00 C ATOM 245 O CYS E 6 -0.972 4.931 3.718 1.00 0.00 O ATOM 246 CB CYS E 6 -1.612 3.023 1.114 1.00 0.00 C ATOM 247 SG CYS E 6 -1.200 1.297 1.441 1.00 0.00 S ATOM 0 H CYS E 6 1.143 2.991 0.936 1.00 0.00 H new ATOM 0 HA CYS E 6 -0.987 5.010 1.226 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.544 3.257 1.629 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.801 3.134 0.046 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.005 1.044 0.995 1.00 0.00 H new ATOM 252 N GLY E 7 0.301 3.083 3.556 1.00 0.00 N ATOM 253 CA GLY E 7 0.449 2.927 4.994 1.00 0.00 C ATOM 254 C GLY E 7 -0.366 1.742 5.499 1.00 0.00 C ATOM 255 O GLY E 7 -0.461 1.509 6.705 1.00 0.00 O ATOM 0 H GLY E 7 0.738 2.344 3.005 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.501 2.782 5.242 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.125 3.838 5.498 1.00 0.00 H new ATOM 259 N LYS E 8 -0.788 0.896 4.564 1.00 0.00 N ATOM 260 CA LYS E 8 -1.338 -0.410 4.912 1.00 0.00 C ATOM 261 C LYS E 8 -0.234 -1.462 4.915 1.00 0.00 C ATOM 262 O LYS E 8 0.900 -1.189 4.517 1.00 0.00 O ATOM 263 CB LYS E 8 -2.432 -0.838 3.933 1.00 0.00 C ATOM 264 CG LYS E 8 -3.641 0.099 3.905 1.00 0.00 C ATOM 265 CD LYS E 8 -4.944 -0.615 3.604 1.00 0.00 C ATOM 266 CE LYS E 8 -6.039 -0.326 4.549 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.323 -0.872 4.091 1.00 0.00 N ATOM 0 H LYS E 8 -0.760 1.090 3.563 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.775 -0.325 5.907 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.007 -0.896 2.931 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.768 -1.841 4.195 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.724 0.603 4.868 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.476 0.872 3.154 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.268 -0.342 2.600 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.761 -1.689 3.599 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.795 -0.745 5.525 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.130 0.752 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.064 -0.646 4.785 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.570 -0.453 3.172 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.246 -1.904 3.992 1.00 0.00 H new ATOM 281 N GLU E 9 -0.517 -2.584 5.573 1.00 0.00 N ATOM 282 CA GLU E 9 0.517 -3.557 5.900 1.00 0.00 C ATOM 283 C GLU E 9 0.641 -4.595 4.786 1.00 0.00 C ATOM 284 O GLU E 9 -0.339 -5.256 4.435 1.00 0.00 O ATOM 285 CB GLU E 9 0.124 -4.216 7.229 1.00 0.00 C ATOM 286 CG GLU E 9 -1.038 -5.007 7.422 1.00 0.00 C ATOM 287 CD GLU E 9 -1.168 -5.725 8.733 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.666 -5.342 9.776 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.915 -6.725 8.651 1.00 0.00 O ATOM 0 H GLU E 9 -1.453 -2.840 5.889 1.00 0.00 H new ATOM 0 HA GLU E 9 1.489 -3.073 5.996 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.968 -4.844 7.515 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.065 -3.409 7.960 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.909 -4.363 7.302 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.078 -5.749 6.625 1.00 0.00 H new ATOM 296 N GLY E 10 1.884 -4.904 4.425 1.00 0.00 N ATOM 297 CA GLY E 10 2.178 -6.121 3.673 1.00 0.00 C ATOM 298 C GLY E 10 1.933 -5.898 2.182 1.00 0.00 C ATOM 299 O GLY E 10 1.451 -6.798 1.488 1.00 0.00 O ATOM 0 H GLY E 10 2.700 -4.331 4.640 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.214 -6.416 3.838 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.553 -6.938 4.033 1.00 0.00 H new ATOM 303 N HIS E 11 2.519 -4.825 1.656 1.00 0.00 N ATOM 304 CA HIS E 11 2.778 -4.726 0.218 1.00 0.00 C ATOM 305 C HIS E 11 3.548 -3.449 -0.094 1.00 0.00 C ATOM 306 O HIS E 11 3.936 -2.710 0.815 1.00 0.00 O ATOM 307 CB HIS E 11 1.504 -4.803 -0.651 1.00 0.00 C ATOM 308 CG HIS E 11 0.585 -3.631 -0.473 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.484 -3.605 0.384 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.703 -2.365 -0.959 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.953 -2.368 0.460 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.212 -1.584 -0.293 1.00 0.00 N ATOM 0 H HIS E 11 2.822 -4.016 2.198 1.00 0.00 H new ATOM 0 HA HIS E 11 3.379 -5.598 -0.041 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.793 -4.872 -1.700 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.964 -5.718 -0.409 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.859 -4.411 0.884 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.388 -2.035 -1.726 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.805 -2.054 1.045 1.00 0.00 H new ATOM 320 N ILE E 12 3.975 -3.334 -1.347 1.00 0.00 N ATOM 321 CA ILE E 12 4.921 -2.291 -1.739 1.00 0.00 C ATOM 322 C ILE E 12 4.160 -1.016 -2.088 1.00 0.00 C ATOM 323 O ILE E 12 3.177 -1.067 -2.845 1.00 0.00 O ATOM 324 CB ILE E 12 5.804 -2.799 -2.940 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.906 -1.755 -3.248 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.975 -3.158 -4.193 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.352 -2.266 -3.052 1.00 0.00 C ATOM 0 H ILE E 12 3.683 -3.947 -2.108 1.00 0.00 H new ATOM 0 HA ILE E 12 5.591 -2.062 -0.911 1.00 0.00 H new ATOM 0 HB ILE E 12 6.276 -3.734 -2.637 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.791 -1.418 -4.278 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.753 -0.885 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.642 -3.501 -4.984 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.267 -3.949 -3.946 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.431 -2.277 -4.534 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.055 -1.468 -3.291 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.491 -2.575 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.530 -3.116 -3.711 1.00 0.00 H new ATOM 339 N ALA E 13 4.872 0.092 -1.969 1.00 0.00 N ATOM 340 CA ALA E 13 4.559 1.328 -2.687 1.00 0.00 C ATOM 341 C ALA E 13 4.381 1.102 -4.175 1.00 0.00 C ATOM 342 O ALA E 13 3.372 1.488 -4.770 1.00 0.00 O ATOM 343 CB ALA E 13 5.733 2.271 -2.413 1.00 0.00 C ATOM 0 H ALA E 13 5.692 0.165 -1.367 1.00 0.00 H new ATOM 0 HA ALA E 13 3.611 1.743 -2.344 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.564 3.220 -2.923 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.817 2.445 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.655 1.821 -2.781 1.00 0.00 H new ATOM 349 N ARG E 14 5.351 0.413 -4.779 1.00 0.00 N ATOM 350 CA ARG E 14 5.420 0.337 -6.236 1.00 0.00 C ATOM 351 C ARG E 14 4.172 -0.322 -6.806 1.00 0.00 C ATOM 352 O ARG E 14 3.947 -0.309 -8.017 1.00 0.00 O ATOM 353 CB ARG E 14 6.670 -0.425 -6.699 1.00 0.00 C ATOM 354 CG ARG E 14 6.885 -0.432 -8.206 1.00 0.00 C ATOM 355 CD ARG E 14 7.039 0.949 -8.747 1.00 0.00 C ATOM 356 NE ARG E 14 6.614 1.044 -10.136 1.00 0.00 N ATOM 357 CZ ARG E 14 5.474 1.627 -10.514 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.549 1.984 -9.628 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.235 1.806 -11.813 1.00 0.00 N ATOM 0 H ARG E 14 6.089 -0.093 -4.289 1.00 0.00 H new ATOM 0 HA ARG E 14 5.482 1.359 -6.610 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.546 0.016 -6.222 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.602 -1.455 -6.350 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.773 -1.017 -8.444 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.041 -0.921 -8.692 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.455 1.642 -8.142 1.00 0.00 H new ATOM 0 HD3 ARG E 14 8.082 1.255 -8.666 1.00 0.00 H new ATOM 0 HE ARG E 14 7.217 0.646 -10.856 1.00 0.00 H new ATOM 0 HH11 ARG E 14 4.702 1.814 -8.634 1.00 0.00 H new ATOM 0 HH12 ARG E 14 3.686 2.428 -9.942 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.919 1.499 -12.504 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.368 2.250 -12.116 1.00 0.00 H new ATOM 373 N ASN E 15 3.510 -1.107 -5.957 1.00 0.00 N ATOM 374 CA ASN E 15 2.407 -1.952 -6.410 1.00 0.00 C ATOM 375 C ASN E 15 1.104 -1.519 -5.763 1.00 0.00 C ATOM 376 O ASN E 15 0.174 -2.308 -5.597 1.00 0.00 O ATOM 377 CB ASN E 15 2.763 -3.419 -6.377 1.00 0.00 C ATOM 378 CG ASN E 15 2.148 -4.269 -5.293 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.883 -5.469 -5.500 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.865 -3.666 -4.140 1.00 0.00 N ATOM 0 H ASN E 15 3.716 -1.175 -4.960 1.00 0.00 H new ATOM 0 HA ASN E 15 2.222 -1.800 -7.473 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.487 -3.852 -7.339 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.847 -3.499 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.416 -4.189 -3.388 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.098 -2.682 -4.009 1.00 0.00 H new ATOM 387 N CYS E 16 1.034 -0.239 -5.408 1.00 0.00 N ATOM 388 CA CYS E 16 -0.027 0.232 -4.510 1.00 0.00 C ATOM 389 C CYS E 16 -1.200 0.755 -5.330 1.00 0.00 C ATOM 390 O CYS E 16 -1.025 1.250 -6.444 1.00 0.00 O ATOM 391 CB CYS E 16 0.531 1.291 -3.561 1.00 0.00 C ATOM 392 SG CYS E 16 -0.566 1.747 -2.202 1.00 0.00 S ATOM 0 H CYS E 16 1.684 0.483 -5.719 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.394 -0.593 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.470 0.926 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.765 2.187 -4.136 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.009 1.432 -1.070 1.00 0.00 H new ATOM 397 N ARG E 17 -2.364 0.811 -4.691 1.00 0.00 N ATOM 398 CA ARG E 17 -3.514 1.506 -5.258 1.00 0.00 C ATOM 399 C ARG E 17 -4.343 2.151 -4.153 1.00 0.00 C ATOM 400 O ARG E 17 -5.472 2.588 -4.382 1.00 0.00 O ATOM 401 CB ARG E 17 -4.395 0.560 -6.085 1.00 0.00 C ATOM 402 CG ARG E 17 -5.085 -0.530 -5.277 1.00 0.00 C ATOM 403 CD ARG E 17 -6.563 -0.344 -5.250 1.00 0.00 C ATOM 404 NE ARG E 17 -7.125 -0.602 -3.931 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.308 -0.126 -3.535 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.966 0.782 -4.247 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.813 -0.530 -2.368 1.00 0.00 N ATOM 0 H ARG E 17 -2.536 0.384 -3.781 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.133 2.281 -5.923 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.154 1.149 -6.600 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -3.780 0.091 -6.853 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.849 -1.505 -5.704 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.699 -0.527 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.805 0.674 -5.554 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.025 -1.012 -5.977 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.589 -1.174 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.569 1.132 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.868 1.129 -3.922 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.296 -1.194 -1.791 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.716 -0.175 -2.053 1.00 0.00 H new ATOM 421 N ALA E 18 -3.655 2.493 -3.062 1.00 0.00 N ATOM 422 CA ALA E 18 -4.312 3.110 -1.918 1.00 0.00 C ATOM 423 C ALA E 18 -5.358 2.165 -1.331 1.00 0.00 C ATOM 424 O ALA E 18 -6.146 1.577 -2.083 1.00 0.00 O ATOM 425 CB ALA E 18 -4.936 4.443 -2.315 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.506 2.105 -0.102 1.00 0.00 O ATOM 0 H ALA E 18 -2.651 2.353 -2.951 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.564 3.305 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.422 4.890 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.159 5.114 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.674 4.280 -3.101 1.00 0.00 H new