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 178:sc= 0.341 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.35 F(o=-5,f=0.059) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.789 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.208 K(o=0.059,f=-3.8) USER MOD Set 1.5: E 16 CYS SG : rot -144:sc= 0.487 USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.431 X(o=-0.43,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.026 -3.096 5.662 1.00 0.00 N ATOM 177 CA LYS E 2 3.922 -2.218 5.283 1.00 0.00 C ATOM 178 C LYS E 2 4.214 -1.550 3.939 1.00 0.00 C ATOM 179 O LYS E 2 5.256 -0.905 3.778 1.00 0.00 O ATOM 180 CB LYS E 2 3.671 -1.136 6.332 1.00 0.00 C ATOM 181 CG LYS E 2 4.884 -0.247 6.613 1.00 0.00 C ATOM 182 CD LYS E 2 4.866 0.361 8.003 1.00 0.00 C ATOM 183 CE LYS E 2 3.815 1.372 8.220 1.00 0.00 C ATOM 184 NZ LYS E 2 2.798 0.914 9.175 1.00 0.00 N ATOM 0 HA LYS E 2 3.029 -2.839 5.206 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.843 -0.509 6.001 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.359 -1.612 7.262 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.794 -0.835 6.492 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.920 0.553 5.873 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.738 -0.438 8.733 1.00 0.00 H new ATOM 0 HD3 LYS E 2 5.836 0.818 8.197 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.268 2.293 8.587 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.338 1.609 7.269 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.079 1.655 9.298 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.346 0.050 8.813 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.248 0.712 10.091 1.00 0.00 H new ATOM 198 N CYS E 3 3.161 -1.405 3.138 1.00 0.00 N ATOM 199 CA CYS E 3 3.138 -0.410 2.060 1.00 0.00 C ATOM 200 C CYS E 3 3.282 0.992 2.653 1.00 0.00 C ATOM 201 O CYS E 3 2.402 1.445 3.395 1.00 0.00 O ATOM 202 CB CYS E 3 1.858 -0.554 1.247 1.00 0.00 C ATOM 203 SG CYS E 3 1.786 0.415 -0.278 1.00 0.00 S ATOM 0 H CYS E 3 2.310 -1.963 3.212 1.00 0.00 H new ATOM 0 HA CYS E 3 3.977 -0.576 1.384 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.726 -1.606 0.994 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.015 -0.270 1.877 1.00 0.00 H new ATOM 0 HG CYS E 3 0.671 0.166 -0.898 1.00 0.00 H new ATOM 208 N PHE E 4 4.109 1.797 1.976 1.00 0.00 N ATOM 209 CA PHE E 4 4.308 3.178 2.380 1.00 0.00 C ATOM 210 C PHE E 4 3.711 4.152 1.379 1.00 0.00 C ATOM 211 O PHE E 4 3.632 5.356 1.635 1.00 0.00 O ATOM 212 CB PHE E 4 5.802 3.544 2.611 1.00 0.00 C ATOM 213 CG PHE E 4 5.988 4.426 3.813 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.458 4.132 5.068 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.661 5.635 3.619 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.591 5.036 6.127 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.807 6.545 4.655 1.00 0.00 C ATOM 218 CZ PHE E 4 6.240 6.262 5.900 1.00 0.00 C ATOM 0 H PHE E 4 4.643 1.512 1.155 1.00 0.00 H new ATOM 0 HA PHE E 4 3.788 3.268 3.334 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.383 2.631 2.739 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.192 4.049 1.727 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.940 3.197 5.224 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.074 5.864 2.648 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.201 4.796 7.105 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.354 7.464 4.501 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.301 6.991 6.694 1.00 0.00 H new ATOM 228 N ASN E 5 3.210 3.619 0.269 1.00 0.00 N ATOM 229 CA ASN E 5 2.359 4.398 -0.628 1.00 0.00 C ATOM 230 C ASN E 5 1.085 4.822 0.094 1.00 0.00 C ATOM 231 O ASN E 5 0.649 5.968 -0.010 1.00 0.00 O ATOM 232 CB ASN E 5 2.118 3.660 -1.943 1.00 0.00 C ATOM 233 CG ASN E 5 1.335 4.480 -2.954 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.105 4.842 -2.584 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.891 4.928 -3.969 1.00 0.00 N flip ATOM 0 H ASN E 5 3.376 2.658 -0.031 1.00 0.00 H new ATOM 0 HA ASN E 5 2.871 5.318 -0.910 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.078 3.381 -2.377 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.579 2.735 -1.740 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.833 4.621 -4.212 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.406 5.603 -4.560 1.00 0.00 H new ATOM 242 N CYS E 6 0.382 3.828 0.634 1.00 0.00 N ATOM 243 CA CYS E 6 -0.891 4.071 1.294 1.00 0.00 C ATOM 244 C CYS E 6 -0.727 4.032 2.809 1.00 0.00 C ATOM 245 O CYS E 6 -1.509 4.637 3.545 1.00 0.00 O ATOM 246 CB CYS E 6 -1.967 3.106 0.810 1.00 0.00 C ATOM 247 SG CYS E 6 -1.560 1.354 0.986 1.00 0.00 S ATOM 0 H CYS E 6 0.675 2.851 0.626 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.227 5.072 1.024 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.887 3.306 1.359 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.172 3.312 -0.241 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.378 1.131 0.492 1.00 0.00 H new ATOM 252 N GLY E 7 0.098 3.087 3.260 1.00 0.00 N ATOM 253 CA GLY E 7 0.302 2.879 4.686 1.00 0.00 C ATOM 254 C GLY E 7 -0.525 1.695 5.176 1.00 0.00 C ATOM 255 O GLY E 7 -0.604 1.435 6.378 1.00 0.00 O ATOM 0 H GLY E 7 0.631 2.459 2.659 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.358 2.700 4.886 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.022 3.778 5.235 1.00 0.00 H new ATOM 259 N LYS E 8 -0.953 0.866 4.228 1.00 0.00 N ATOM 260 CA LYS E 8 -1.530 -0.432 4.555 1.00 0.00 C ATOM 261 C LYS E 8 -0.477 -1.529 4.423 1.00 0.00 C ATOM 262 O LYS E 8 0.701 -1.248 4.194 1.00 0.00 O ATOM 263 CB LYS E 8 -2.716 -0.772 3.652 1.00 0.00 C ATOM 264 CG LYS E 8 -3.922 0.150 3.838 1.00 0.00 C ATOM 265 CD LYS E 8 -5.246 -0.592 3.830 1.00 0.00 C ATOM 266 CE LYS E 8 -6.179 -0.198 4.901 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.442 0.329 4.368 1.00 0.00 N ATOM 0 H LYS E 8 -0.911 1.070 3.230 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.884 -0.374 5.584 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.393 -0.726 2.612 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.024 -1.800 3.845 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.819 0.687 4.781 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.926 0.897 3.044 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.731 -0.432 2.867 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.049 -1.661 3.914 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.386 -1.059 5.536 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.709 0.557 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.068 0.593 5.156 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.249 1.167 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.905 -0.400 3.788 1.00 0.00 H new ATOM 281 N GLU E 9 -0.869 -2.744 4.798 1.00 0.00 N ATOM 282 CA GLU E 9 0.087 -3.827 4.992 1.00 0.00 C ATOM 283 C GLU E 9 0.052 -4.783 3.801 1.00 0.00 C ATOM 284 O GLU E 9 -1.018 -5.255 3.407 1.00 0.00 O ATOM 285 CB GLU E 9 -0.292 -4.547 6.292 1.00 0.00 C ATOM 286 CG GLU E 9 0.514 -5.517 6.941 1.00 0.00 C ATOM 287 CD GLU E 9 -0.183 -6.723 7.500 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.141 -6.411 8.242 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.049 -7.869 7.150 1.00 0.00 O ATOM 0 H GLU E 9 -1.840 -3.001 4.973 1.00 0.00 H new ATOM 0 HA GLU E 9 1.104 -3.440 5.063 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.472 -3.764 7.028 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.250 -5.031 6.100 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.267 -5.860 6.232 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.045 -5.025 7.756 1.00 0.00 H new ATOM 296 N GLY E 10 1.234 -5.255 3.408 1.00 0.00 N ATOM 297 CA GLY E 10 1.337 -6.446 2.571 1.00 0.00 C ATOM 298 C GLY E 10 1.097 -6.091 1.105 1.00 0.00 C ATOM 299 O GLY E 10 0.575 -6.910 0.342 1.00 0.00 O ATOM 0 H GLY E 10 2.129 -4.832 3.655 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.324 -6.894 2.686 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.609 -7.190 2.895 1.00 0.00 H new ATOM 303 N HIS E 11 1.717 -4.998 0.665 1.00 0.00 N ATOM 304 CA HIS E 11 1.976 -4.791 -0.761 1.00 0.00 C ATOM 305 C HIS E 11 2.863 -3.569 -0.961 1.00 0.00 C ATOM 306 O HIS E 11 3.371 -2.993 0.004 1.00 0.00 O ATOM 307 CB HIS E 11 0.696 -4.662 -1.615 1.00 0.00 C ATOM 308 CG HIS E 11 -0.107 -3.434 -1.307 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.140 -3.387 -0.406 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.114 -2.147 -1.686 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.497 -2.125 -0.217 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.729 -1.349 -0.952 1.00 0.00 N ATOM 0 H HIS E 11 2.048 -4.246 1.269 1.00 0.00 H new ATOM 0 HA HIS E 11 2.487 -5.688 -1.110 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.972 -4.651 -2.669 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.073 -5.543 -1.457 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.566 -4.196 0.047 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.823 -1.813 -2.429 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.290 -1.788 0.435 1.00 0.00 H new ATOM 320 N ILE E 12 3.206 -3.304 -2.220 1.00 0.00 N ATOM 321 CA ILE E 12 4.312 -2.402 -2.531 1.00 0.00 C ATOM 322 C ILE E 12 3.787 -1.088 -3.090 1.00 0.00 C ATOM 323 O ILE E 12 2.828 -1.041 -3.860 1.00 0.00 O ATOM 324 CB ILE E 12 5.317 -3.105 -3.519 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.652 -2.316 -3.537 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.731 -3.294 -4.934 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.632 -1.035 -4.403 1.00 0.00 C ATOM 0 H ILE E 12 2.738 -3.698 -3.036 1.00 0.00 H new ATOM 0 HA ILE E 12 4.855 -2.168 -1.616 1.00 0.00 H new ATOM 0 HB ILE E 12 5.507 -4.114 -3.154 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.911 -2.043 -2.514 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.442 -2.973 -3.901 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.468 -3.783 -5.571 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.834 -3.911 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.476 -2.321 -5.355 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.606 -0.549 -4.356 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.407 -1.298 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.868 -0.354 -4.028 1.00 0.00 H new ATOM 339 N ALA E 13 4.532 -0.030 -2.831 1.00 0.00 N ATOM 340 CA ALA E 13 4.063 1.333 -3.090 1.00 0.00 C ATOM 341 C ALA E 13 3.763 1.532 -4.561 1.00 0.00 C ATOM 342 O ALA E 13 2.674 1.964 -4.944 1.00 0.00 O ATOM 343 CB ALA E 13 5.186 2.270 -2.619 1.00 0.00 C ATOM 0 H ALA E 13 5.472 -0.081 -2.439 1.00 0.00 H new ATOM 0 HA ALA E 13 3.134 1.539 -2.559 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.891 3.306 -2.788 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.368 2.114 -1.556 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.097 2.056 -3.178 1.00 0.00 H new ATOM 349 N ARG E 14 4.758 1.238 -5.400 1.00 0.00 N ATOM 350 CA ARG E 14 4.668 1.571 -6.819 1.00 0.00 C ATOM 351 C ARG E 14 3.505 0.835 -7.466 1.00 0.00 C ATOM 352 O ARG E 14 2.982 1.242 -8.501 1.00 0.00 O ATOM 353 CB ARG E 14 5.972 1.247 -7.559 1.00 0.00 C ATOM 354 CG ARG E 14 5.971 1.611 -9.037 1.00 0.00 C ATOM 355 CD ARG E 14 5.532 0.465 -9.885 1.00 0.00 C ATOM 356 NE ARG E 14 4.504 0.850 -10.840 1.00 0.00 N ATOM 357 CZ ARG E 14 4.774 1.301 -12.066 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.005 1.255 -12.568 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.780 1.766 -12.823 1.00 0.00 N ATOM 0 H ARG E 14 5.624 0.776 -5.124 1.00 0.00 H new ATOM 0 HA ARG E 14 4.497 2.645 -6.893 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.792 1.773 -7.070 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.174 0.180 -7.461 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.309 2.461 -9.202 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.972 1.923 -9.336 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.391 0.062 -10.421 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.152 -0.333 -9.247 1.00 0.00 H new ATOM 0 HE ARG E 14 3.527 0.771 -10.558 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.768 0.868 -12.013 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.186 1.606 -13.508 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.826 1.774 -12.463 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.974 2.114 -13.762 1.00 0.00 H new ATOM 373 N ASN E 15 3.028 -0.186 -6.767 1.00 0.00 N ATOM 374 CA ASN E 15 1.952 -1.033 -7.295 1.00 0.00 C ATOM 375 C ASN E 15 0.631 -0.659 -6.658 1.00 0.00 C ATOM 376 O ASN E 15 -0.362 -1.387 -6.749 1.00 0.00 O ATOM 377 CB ASN E 15 2.378 -2.485 -7.300 1.00 0.00 C ATOM 378 CG ASN E 15 1.467 -3.505 -6.671 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.890 -4.363 -7.364 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.278 -3.410 -5.352 1.00 0.00 N ATOM 0 H ASN E 15 3.362 -0.451 -5.840 1.00 0.00 H new ATOM 0 HA ASN E 15 1.759 -0.849 -8.352 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.539 -2.779 -8.337 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.343 -2.549 -6.798 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.643 -4.054 -4.880 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.769 -2.694 -4.817 1.00 0.00 H new ATOM 387 N CYS E 16 0.576 0.535 -6.072 1.00 0.00 N ATOM 388 CA CYS E 16 -0.501 0.853 -5.124 1.00 0.00 C ATOM 389 C CYS E 16 -1.670 1.489 -5.868 1.00 0.00 C ATOM 390 O CYS E 16 -1.475 2.333 -6.745 1.00 0.00 O ATOM 391 CB CYS E 16 0.040 1.757 -4.019 1.00 0.00 C ATOM 392 SG CYS E 16 -1.070 2.016 -2.621 1.00 0.00 S ATOM 0 H CYS E 16 1.247 1.287 -6.229 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.869 -0.059 -4.653 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.972 1.331 -3.647 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.284 2.727 -4.453 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.935 3.231 -2.179 1.00 0.00 H new ATOM 397 N ARG E 17 -2.871 1.271 -5.336 1.00 0.00 N ATOM 398 CA ARG E 17 -4.036 2.059 -5.726 1.00 0.00 C ATOM 399 C ARG E 17 -4.365 3.084 -4.645 1.00 0.00 C ATOM 400 O ARG E 17 -4.934 4.140 -4.931 1.00 0.00 O ATOM 401 CB ARG E 17 -5.258 1.169 -5.986 1.00 0.00 C ATOM 402 CG ARG E 17 -5.527 0.869 -7.452 1.00 0.00 C ATOM 403 CD ARG E 17 -6.915 0.371 -7.668 1.00 0.00 C ATOM 404 NE ARG E 17 -7.306 -0.614 -6.669 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.099 -0.331 -5.634 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.434 0.921 -5.336 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.523 -1.322 -4.848 1.00 0.00 N ATOM 0 H ARG E 17 -3.062 0.556 -4.634 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.790 2.575 -6.654 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.123 0.226 -5.455 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -6.138 1.651 -5.561 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.368 1.771 -8.043 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.814 0.125 -7.808 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.609 1.211 -7.639 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.990 -0.071 -8.661 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.956 -1.567 -6.765 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.083 1.692 -5.904 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.042 1.110 -4.539 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.241 -2.283 -5.041 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.130 -1.119 -4.054 1.00 0.00 H new ATOM 421 N ALA E 18 -4.238 2.651 -3.393 1.00 0.00 N ATOM 422 CA ALA E 18 -4.755 3.413 -2.264 1.00 0.00 C ATOM 423 C ALA E 18 -6.269 3.567 -2.379 1.00 0.00 C ATOM 424 O ALA E 18 -6.741 4.510 -3.031 1.00 0.00 O ATOM 425 CB ALA E 18 -4.069 4.773 -2.184 1.00 0.00 C ATOM 426 OXT ALA E 18 -7.009 2.650 -1.990 1.00 0.00 O ATOM 0 H ALA E 18 -3.781 1.776 -3.137 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.539 2.871 -1.343 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.465 5.331 -1.336 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.996 4.632 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.255 5.329 -3.103 1.00 0.00 H new