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= 0.522 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.79! C(o=-4.3!,f=-1!) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= 0.836 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.232 X(o=-4.3,f=-4.4) USER MOD Set 1.5: E 16 CYS SG : rot 135:sc= -0.679 USER MOD Single : E 2 LYS NZ :NH3+ -154:sc= -0.114 (180deg=-0.914) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.786 -2.355 6.187 1.00 0.00 N ATOM 177 CA LYS E 2 4.632 -1.530 5.852 1.00 0.00 C ATOM 178 C LYS E 2 4.811 -0.898 4.473 1.00 0.00 C ATOM 179 O LYS E 2 5.772 -0.156 4.246 1.00 0.00 O ATOM 180 CB LYS E 2 4.400 -0.425 6.882 1.00 0.00 C ATOM 181 CG LYS E 2 5.639 0.420 7.181 1.00 0.00 C ATOM 182 CD LYS E 2 5.821 0.709 8.658 1.00 0.00 C ATOM 183 CE LYS E 2 4.645 1.299 9.324 1.00 0.00 C ATOM 184 NZ LYS E 2 3.964 2.283 8.472 1.00 0.00 N ATOM 0 HA LYS E 2 3.762 -2.186 5.851 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.605 0.229 6.524 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.048 -0.876 7.810 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.523 -0.097 6.807 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.568 1.363 6.639 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.080 -0.220 9.166 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.667 1.386 8.780 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.946 0.507 9.593 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.957 1.778 10.252 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.458 2.968 9.069 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.666 2.783 7.890 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.285 1.796 7.853 1.00 0.00 H new ATOM 198 N CYS E 3 3.741 -0.942 3.686 1.00 0.00 N ATOM 199 CA CYS E 3 3.600 -0.054 2.527 1.00 0.00 C ATOM 200 C CYS E 3 3.583 1.400 2.991 1.00 0.00 C ATOM 201 O CYS E 3 2.695 1.792 3.759 1.00 0.00 O ATOM 202 CB CYS E 3 2.331 -0.411 1.757 1.00 0.00 C ATOM 203 SG CYS E 3 2.149 0.388 0.146 1.00 0.00 S ATOM 0 H CYS E 3 2.958 -1.580 3.825 1.00 0.00 H new ATOM 0 HA CYS E 3 4.449 -0.183 1.856 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.306 -1.491 1.612 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.469 -0.152 2.371 1.00 0.00 H new ATOM 0 HG CYS E 3 1.047 -0.013 -0.415 1.00 0.00 H new ATOM 208 N PHE E 4 4.218 2.252 2.172 1.00 0.00 N ATOM 209 CA PHE E 4 4.301 3.667 2.508 1.00 0.00 C ATOM 210 C PHE E 4 3.640 4.529 1.447 1.00 0.00 C ATOM 211 O PHE E 4 3.163 5.635 1.752 1.00 0.00 O ATOM 212 CB PHE E 4 5.748 4.168 2.747 1.00 0.00 C ATOM 213 CG PHE E 4 5.877 4.943 4.031 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.224 4.584 5.210 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.588 6.144 3.979 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.241 5.436 6.320 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.662 6.978 5.084 1.00 0.00 C ATOM 218 CZ PHE E 4 5.965 6.639 6.246 1.00 0.00 C ATOM 0 H PHE E 4 4.669 1.988 1.296 1.00 0.00 H new ATOM 0 HA PHE E 4 3.764 3.765 3.451 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.427 3.315 2.770 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.055 4.798 1.912 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.701 3.641 5.267 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.088 6.427 3.064 1.00 0.00 H new ATOM 0 HE1 PHE E 4 4.706 5.173 7.220 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.253 7.881 5.047 1.00 0.00 H new ATOM 0 HZ PHE E 4 5.982 7.307 7.095 1.00 0.00 H new ATOM 228 N ASN E 5 3.327 3.920 0.308 1.00 0.00 N ATOM 229 CA ASN E 5 2.435 4.519 -0.676 1.00 0.00 C ATOM 230 C ASN E 5 1.068 4.803 -0.053 1.00 0.00 C ATOM 231 O ASN E 5 0.607 5.943 -0.050 1.00 0.00 O ATOM 232 CB ASN E 5 2.346 3.641 -1.933 1.00 0.00 C ATOM 233 CG ASN E 5 1.575 4.297 -3.058 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.153 4.665 -4.094 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.290 4.566 -2.816 1.00 0.00 N ATOM 0 H ASN E 5 3.683 3.002 0.043 1.00 0.00 H new ATOM 0 HA ASN E 5 2.844 5.478 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.353 3.407 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.869 2.695 -1.676 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.257 5.094 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.144 4.244 -1.951 1.00 0.00 H new ATOM 242 N CYS E 6 0.600 3.828 0.735 1.00 0.00 N ATOM 243 CA CYS E 6 -0.638 4.000 1.472 1.00 0.00 C ATOM 244 C CYS E 6 -0.390 4.115 2.968 1.00 0.00 C ATOM 245 O CYS E 6 -0.963 4.976 3.640 1.00 0.00 O ATOM 246 CB CYS E 6 -1.680 2.949 1.128 1.00 0.00 C ATOM 247 SG CYS E 6 -1.199 1.240 1.456 1.00 0.00 S ATOM 0 H CYS E 6 1.059 2.927 0.872 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.065 4.950 1.150 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.589 3.166 1.689 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.929 3.041 0.071 1.00 0.00 H new ATOM 0 HG CYS E 6 0.001 1.032 1.002 1.00 0.00 H new ATOM 252 N GLY E 7 0.281 3.104 3.517 1.00 0.00 N ATOM 253 CA GLY E 7 0.476 3.011 4.954 1.00 0.00 C ATOM 254 C GLY E 7 -0.167 1.753 5.516 1.00 0.00 C ATOM 255 O GLY E 7 -0.329 1.603 6.727 1.00 0.00 O ATOM 0 H GLY E 7 0.697 2.340 2.984 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.542 3.009 5.180 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.049 3.889 5.439 1.00 0.00 H new ATOM 259 N LYS E 8 -0.647 0.901 4.612 1.00 0.00 N ATOM 260 CA LYS E 8 -1.201 -0.388 5.012 1.00 0.00 C ATOM 261 C LYS E 8 -0.101 -1.445 5.053 1.00 0.00 C ATOM 262 O LYS E 8 1.072 -1.143 4.825 1.00 0.00 O ATOM 263 CB LYS E 8 -2.305 -0.853 4.063 1.00 0.00 C ATOM 264 CG LYS E 8 -3.537 0.053 4.052 1.00 0.00 C ATOM 265 CD LYS E 8 -4.760 -0.598 4.668 1.00 0.00 C ATOM 266 CE LYS E 8 -5.945 -0.644 3.790 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.318 -2.021 3.439 1.00 0.00 N ATOM 0 H LYS E 8 -0.663 1.078 3.608 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.633 -0.258 6.004 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.901 -0.912 3.052 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.610 -1.861 4.343 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.310 0.971 4.594 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.763 0.337 3.024 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.503 -1.616 4.962 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.021 -0.059 5.579 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.784 -0.157 4.288 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.743 -0.080 2.879 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.155 -2.007 2.822 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -5.528 -2.479 2.941 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.536 -2.553 4.306 1.00 0.00 H new ATOM 281 N GLU E 9 -0.455 -2.615 5.580 1.00 0.00 N ATOM 282 CA GLU E 9 0.537 -3.618 5.943 1.00 0.00 C ATOM 283 C GLU E 9 0.701 -4.635 4.816 1.00 0.00 C ATOM 284 O GLU E 9 -0.276 -5.228 4.356 1.00 0.00 O ATOM 285 CB GLU E 9 0.058 -4.294 7.235 1.00 0.00 C ATOM 286 CG GLU E 9 -0.992 -5.244 7.307 1.00 0.00 C ATOM 287 CD GLU E 9 -0.957 -6.219 8.446 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.102 -5.657 9.553 1.00 0.00 O ATOM 289 OE2 GLU E 9 -0.869 -7.427 8.310 1.00 0.00 O ATOM 0 H GLU E 9 -1.420 -2.889 5.764 1.00 0.00 H new ATOM 0 HA GLU E 9 1.512 -3.158 6.103 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.934 -4.781 7.663 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.220 -3.486 7.912 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.936 -4.701 7.356 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.998 -5.812 6.376 1.00 0.00 H new ATOM 296 N GLY E 10 1.954 -4.993 4.543 1.00 0.00 N ATOM 297 CA GLY E 10 2.252 -6.199 3.779 1.00 0.00 C ATOM 298 C GLY E 10 1.969 -5.973 2.295 1.00 0.00 C ATOM 299 O GLY E 10 1.522 -6.890 1.599 1.00 0.00 O ATOM 0 H GLY E 10 2.776 -4.466 4.839 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.297 -6.476 3.918 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.650 -7.029 4.148 1.00 0.00 H new ATOM 303 N HIS E 11 2.479 -4.860 1.769 1.00 0.00 N ATOM 304 CA HIS E 11 2.730 -4.747 0.331 1.00 0.00 C ATOM 305 C HIS E 11 3.493 -3.459 0.026 1.00 0.00 C ATOM 306 O HIS E 11 3.975 -2.789 0.950 1.00 0.00 O ATOM 307 CB HIS E 11 1.461 -4.832 -0.538 1.00 0.00 C ATOM 308 CG HIS E 11 0.536 -3.661 -0.377 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.484 -3.598 0.537 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.639 -2.412 -0.906 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.950 -2.358 0.585 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.252 -1.606 -0.239 1.00 0.00 N ATOM 0 H HIS E 11 2.725 -4.031 2.310 1.00 0.00 H new ATOM 0 HA HIS E 11 3.335 -5.614 0.065 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.754 -4.910 -1.585 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.922 -5.746 -0.288 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.829 -4.381 1.092 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.300 -2.109 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.770 -2.020 1.201 1.00 0.00 H new ATOM 320 N ILE E 12 3.957 -3.371 -1.218 1.00 0.00 N ATOM 321 CA ILE E 12 4.924 -2.354 -1.618 1.00 0.00 C ATOM 322 C ILE E 12 4.171 -1.097 -2.073 1.00 0.00 C ATOM 323 O ILE E 12 3.304 -1.222 -2.959 1.00 0.00 O ATOM 324 CB ILE E 12 5.819 -2.926 -2.788 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.940 -1.917 -3.122 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.980 -3.299 -4.032 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.379 -2.439 -2.893 1.00 0.00 C ATOM 0 H ILE E 12 3.675 -3.998 -1.972 1.00 0.00 H new ATOM 0 HA ILE E 12 5.569 -2.091 -0.780 1.00 0.00 H new ATOM 0 HB ILE E 12 6.279 -3.855 -2.451 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.840 -1.618 -4.165 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.794 -1.021 -2.518 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.637 -3.688 -4.810 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.247 -4.060 -3.762 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.464 -2.413 -4.402 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.095 -1.660 -3.155 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.505 -2.710 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.552 -3.315 -3.518 1.00 0.00 H new ATOM 339 N ALA E 13 4.869 0.017 -1.947 1.00 0.00 N ATOM 340 CA ALA E 13 4.568 1.231 -2.708 1.00 0.00 C ATOM 341 C ALA E 13 4.470 0.986 -4.198 1.00 0.00 C ATOM 342 O ALA E 13 3.517 1.408 -4.860 1.00 0.00 O ATOM 343 CB ALA E 13 5.707 2.204 -2.392 1.00 0.00 C ATOM 0 H ALA E 13 5.664 0.113 -1.315 1.00 0.00 H new ATOM 0 HA ALA E 13 3.592 1.623 -2.423 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.547 3.139 -2.930 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.730 2.401 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.656 1.766 -2.701 1.00 0.00 H new ATOM 349 N ARG E 14 5.440 0.242 -4.738 1.00 0.00 N ATOM 350 CA ARG E 14 5.604 0.162 -6.188 1.00 0.00 C ATOM 351 C ARG E 14 4.354 -0.381 -6.858 1.00 0.00 C ATOM 352 O ARG E 14 4.134 -0.192 -8.056 1.00 0.00 O ATOM 353 CB ARG E 14 6.818 -0.703 -6.563 1.00 0.00 C ATOM 354 CG ARG E 14 7.514 -0.291 -7.851 1.00 0.00 C ATOM 355 CD ARG E 14 6.740 -0.711 -9.055 1.00 0.00 C ATOM 356 NE ARG E 14 6.145 0.423 -9.748 1.00 0.00 N ATOM 357 CZ ARG E 14 5.176 0.298 -10.657 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.818 -0.890 -11.133 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.587 1.395 -11.134 1.00 0.00 N ATOM 0 H ARG E 14 6.113 -0.305 -4.201 1.00 0.00 H new ATOM 0 HA ARG E 14 5.775 1.177 -6.548 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.540 -0.666 -5.747 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.494 -1.740 -6.656 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.647 0.791 -7.863 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.509 -0.735 -7.885 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.397 -1.248 -9.738 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.955 -1.405 -8.756 1.00 0.00 H new ATOM 0 HE ARG E 14 6.486 1.359 -9.528 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.287 -1.734 -10.804 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.074 -0.958 -11.827 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.879 2.315 -10.804 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.845 1.314 -11.829 1.00 0.00 H new ATOM 373 N ASN E 15 3.448 -0.910 -6.034 1.00 0.00 N ATOM 374 CA ASN E 15 2.338 -1.711 -6.594 1.00 0.00 C ATOM 375 C ASN E 15 1.009 -1.200 -6.091 1.00 0.00 C ATOM 376 O ASN E 15 -0.006 -1.910 -6.132 1.00 0.00 O ATOM 377 CB ASN E 15 2.657 -3.185 -6.449 1.00 0.00 C ATOM 378 CG ASN E 15 1.775 -4.018 -5.559 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.117 -4.970 -6.018 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.732 -3.680 -4.268 1.00 0.00 N ATOM 0 H ASN E 15 3.449 -0.810 -5.019 1.00 0.00 H new ATOM 0 HA ASN E 15 2.230 -1.587 -7.672 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.640 -3.629 -7.444 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.679 -3.270 -6.079 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.146 -4.208 -3.622 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.285 -2.893 -3.928 1.00 0.00 H new ATOM 387 N CYS E 16 1.012 -0.008 -5.504 1.00 0.00 N ATOM 388 CA CYS E 16 -0.082 0.402 -4.609 1.00 0.00 C ATOM 389 C CYS E 16 -1.203 1.032 -5.422 1.00 0.00 C ATOM 390 O CYS E 16 -0.983 1.531 -6.527 1.00 0.00 O ATOM 391 CB CYS E 16 0.470 1.357 -3.551 1.00 0.00 C ATOM 392 SG CYS E 16 -0.658 1.722 -2.193 1.00 0.00 S ATOM 0 H CYS E 16 1.747 0.689 -5.625 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.501 -0.464 -4.096 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.385 0.930 -3.139 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.746 2.293 -4.036 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.016 1.650 -1.065 1.00 0.00 H new ATOM 397 N ARG E 17 -2.365 1.172 -4.787 1.00 0.00 N ATOM 398 CA ARG E 17 -3.438 1.994 -5.334 1.00 0.00 C ATOM 399 C ARG E 17 -4.248 2.624 -4.206 1.00 0.00 C ATOM 400 O ARG E 17 -5.372 3.084 -4.414 1.00 0.00 O ATOM 401 CB ARG E 17 -4.363 1.181 -6.249 1.00 0.00 C ATOM 402 CG ARG E 17 -5.144 0.080 -5.545 1.00 0.00 C ATOM 403 CD ARG E 17 -6.595 0.131 -5.883 1.00 0.00 C ATOM 404 NE ARG E 17 -7.368 0.844 -4.876 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.688 0.705 -4.733 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.419 0.050 -5.629 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.293 1.272 -3.689 1.00 0.00 N ATOM 0 H ARG E 17 -2.586 0.728 -3.896 1.00 0.00 H new ATOM 0 HA ARG E 17 -2.978 2.780 -5.933 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.069 1.861 -6.726 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -3.765 0.733 -7.043 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.738 -0.892 -5.827 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.018 0.177 -4.467 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.724 0.617 -6.850 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.979 -0.884 -5.983 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.877 1.481 -4.249 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.973 -0.361 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.426 -0.042 -5.496 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.748 1.805 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.301 1.173 -3.568 1.00 0.00 H new ATOM 421 N ALA E 18 -3.579 2.838 -3.076 1.00 0.00 N ATOM 422 CA ALA E 18 -4.148 3.623 -1.989 1.00 0.00 C ATOM 423 C ALA E 18 -5.421 2.963 -1.467 1.00 0.00 C ATOM 424 O ALA E 18 -6.510 3.235 -1.993 1.00 0.00 O ATOM 425 CB ALA E 18 -4.420 5.051 -2.451 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.335 2.012 -0.675 1.00 0.00 O ATOM 0 H ALA E 18 -2.643 2.478 -2.891 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.429 3.664 -1.171 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.845 5.625 -1.628 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.487 5.514 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.123 5.036 -3.284 1.00 0.00 H new