USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 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 180:sc= 0.618 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.96! C(o=-4.4!,f=-1.8!) USER MOD Set 1.3: E 6 CYS SG : rot -50:sc= 0.867 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.315 X(o=-4.4,f=-4.6) USER MOD Set 1.5: E 16 CYS SG : rot 108:sc= -0.653 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= -0.302 X(o=-0.3,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.724 -2.382 6.219 1.00 0.00 N ATOM 177 CA LYS E 2 4.724 -1.361 5.914 1.00 0.00 C ATOM 178 C LYS E 2 4.905 -0.855 4.483 1.00 0.00 C ATOM 179 O LYS E 2 5.884 -0.159 4.190 1.00 0.00 O ATOM 180 CB LYS E 2 4.815 -0.176 6.874 1.00 0.00 C ATOM 181 CG LYS E 2 6.213 0.440 6.968 1.00 0.00 C ATOM 182 CD LYS E 2 6.594 0.842 8.379 1.00 0.00 C ATOM 183 CE LYS E 2 6.078 2.155 8.808 1.00 0.00 C ATOM 184 NZ LYS E 2 4.748 2.052 9.422 1.00 0.00 N ATOM 0 HA LYS E 2 3.744 -1.825 6.027 1.00 0.00 H new ATOM 0 HB2 LYS E 2 4.111 0.592 6.555 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.504 -0.501 7.867 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.944 -0.275 6.591 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.261 1.316 6.322 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.230 0.081 9.069 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.681 0.851 8.458 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.772 2.602 9.520 1.00 0.00 H new ATOM 0 HE3 LYS E 2 6.029 2.823 7.948 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.424 2.998 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.079 1.650 8.735 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.798 1.435 10.258 1.00 0.00 H new ATOM 198 N CYS E 3 3.823 -0.920 3.712 1.00 0.00 N ATOM 199 CA CYS E 3 3.666 -0.057 2.533 1.00 0.00 C ATOM 200 C CYS E 3 3.638 1.404 2.972 1.00 0.00 C ATOM 201 O CYS E 3 2.742 1.806 3.725 1.00 0.00 O ATOM 202 CB CYS E 3 2.395 -0.441 1.779 1.00 0.00 C ATOM 203 SG CYS E 3 2.209 0.319 0.150 1.00 0.00 S ATOM 0 H CYS E 3 3.043 -1.556 3.877 1.00 0.00 H new ATOM 0 HA CYS E 3 4.510 -0.192 1.857 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.374 -1.524 1.661 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.533 -0.170 2.389 1.00 0.00 H new ATOM 0 HG CYS E 3 1.098 -0.084 -0.393 1.00 0.00 H new ATOM 208 N PHE E 4 4.290 2.243 2.155 1.00 0.00 N ATOM 209 CA PHE E 4 4.372 3.663 2.474 1.00 0.00 C ATOM 210 C PHE E 4 3.648 4.502 1.437 1.00 0.00 C ATOM 211 O PHE E 4 3.170 5.604 1.743 1.00 0.00 O ATOM 212 CB PHE E 4 5.823 4.182 2.638 1.00 0.00 C ATOM 213 CG PHE E 4 6.046 4.830 3.980 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.710 4.214 5.186 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.427 6.173 3.980 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.806 4.914 6.393 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.531 6.886 5.163 1.00 0.00 C ATOM 218 CZ PHE E 4 6.195 6.265 6.369 1.00 0.00 C ATOM 0 H PHE E 4 4.756 1.966 1.291 1.00 0.00 H new ATOM 0 HA PHE E 4 3.882 3.768 3.442 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.520 3.353 2.516 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.042 4.901 1.848 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.373 3.188 5.187 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.644 6.664 3.043 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.585 4.424 7.330 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.868 7.912 5.153 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.234 6.827 7.290 1.00 0.00 H new ATOM 228 N ASN E 5 3.339 3.889 0.300 1.00 0.00 N ATOM 229 CA ASN E 5 2.443 4.481 -0.682 1.00 0.00 C ATOM 230 C ASN E 5 1.073 4.757 -0.060 1.00 0.00 C ATOM 231 O ASN E 5 0.614 5.899 -0.048 1.00 0.00 O ATOM 232 CB ASN E 5 2.359 3.600 -1.938 1.00 0.00 C ATOM 233 CG ASN E 5 1.593 4.254 -3.068 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.174 4.613 -4.105 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.308 4.525 -2.831 1.00 0.00 N ATOM 0 H ASN E 5 3.701 2.973 0.035 1.00 0.00 H new ATOM 0 HA ASN E 5 2.845 5.443 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.367 3.365 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.881 2.655 -1.681 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.238 5.047 -3.516 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.128 4.210 -1.965 1.00 0.00 H new ATOM 242 N CYS E 6 0.639 3.797 0.767 1.00 0.00 N ATOM 243 CA CYS E 6 -0.599 3.961 1.508 1.00 0.00 C ATOM 244 C CYS E 6 -0.348 4.076 3.002 1.00 0.00 C ATOM 245 O CYS E 6 -0.892 4.961 3.670 1.00 0.00 O ATOM 246 CB CYS E 6 -1.632 2.898 1.165 1.00 0.00 C ATOM 247 SG CYS E 6 -1.126 1.195 1.483 1.00 0.00 S ATOM 0 H CYS E 6 1.124 2.915 0.932 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.035 4.908 1.189 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.540 3.101 1.733 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.888 2.992 0.110 1.00 0.00 H new ATOM 0 HG CYS E 6 0.044 0.984 0.957 1.00 0.00 H new ATOM 252 N GLY E 7 0.322 3.069 3.556 1.00 0.00 N ATOM 253 CA GLY E 7 0.467 2.946 4.996 1.00 0.00 C ATOM 254 C GLY E 7 -0.349 1.776 5.530 1.00 0.00 C ATOM 255 O GLY E 7 -0.426 1.562 6.742 1.00 0.00 O ATOM 0 H GLY E 7 0.773 2.325 3.023 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.518 2.806 5.248 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.144 3.869 5.478 1.00 0.00 H new ATOM 259 N LYS E 8 -0.778 0.909 4.618 1.00 0.00 N ATOM 260 CA LYS E 8 -1.318 -0.393 4.996 1.00 0.00 C ATOM 261 C LYS E 8 -0.207 -1.435 5.029 1.00 0.00 C ATOM 262 O LYS E 8 0.922 -1.170 4.614 1.00 0.00 O ATOM 263 CB LYS E 8 -2.409 -0.855 4.029 1.00 0.00 C ATOM 264 CG LYS E 8 -3.621 0.074 3.972 1.00 0.00 C ATOM 265 CD LYS E 8 -4.942 -0.658 4.114 1.00 0.00 C ATOM 266 CE LYS E 8 -5.468 -0.720 5.491 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.805 -0.120 5.599 1.00 0.00 N ATOM 0 H LYS E 8 -0.762 1.084 3.613 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.758 -0.286 5.988 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.982 -0.941 3.030 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.741 -1.851 4.321 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.538 0.818 4.764 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.612 0.614 3.025 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.682 -0.171 3.479 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.820 -1.675 3.740 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.510 -1.760 5.816 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -4.784 -0.203 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.136 -0.185 6.583 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.761 0.879 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.465 -0.629 4.977 1.00 0.00 H new ATOM 281 N GLU E 9 -0.479 -2.535 5.728 1.00 0.00 N ATOM 282 CA GLU E 9 0.549 -3.522 6.028 1.00 0.00 C ATOM 283 C GLU E 9 0.577 -4.604 4.950 1.00 0.00 C ATOM 284 O GLU E 9 -0.408 -5.320 4.755 1.00 0.00 O ATOM 285 CB GLU E 9 0.228 -4.120 7.404 1.00 0.00 C ATOM 286 CG GLU E 9 0.693 -5.380 7.863 1.00 0.00 C ATOM 287 CD GLU E 9 -0.178 -6.117 8.835 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.186 -6.728 8.523 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.307 -6.130 9.987 1.00 0.00 O ATOM 0 H GLU E 9 -1.403 -2.763 6.096 1.00 0.00 H new ATOM 0 HA GLU E 9 1.536 -3.059 6.044 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.567 -3.388 8.137 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.859 -4.158 7.470 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.848 -6.020 6.995 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.668 -5.232 8.327 1.00 0.00 H new ATOM 296 N GLY E 10 1.778 -4.878 4.447 1.00 0.00 N ATOM 297 CA GLY E 10 2.024 -6.095 3.681 1.00 0.00 C ATOM 298 C GLY E 10 2.820 -5.776 2.418 1.00 0.00 C ATOM 299 O GLY E 10 3.764 -6.496 2.078 1.00 0.00 O ATOM 0 H GLY E 10 2.594 -4.275 4.556 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.571 -6.813 4.292 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.076 -6.562 3.413 1.00 0.00 H new ATOM 303 N HIS E 11 2.271 -4.881 1.600 1.00 0.00 N ATOM 304 CA HIS E 11 2.653 -4.803 0.190 1.00 0.00 C ATOM 305 C HIS E 11 3.454 -3.529 -0.073 1.00 0.00 C ATOM 306 O HIS E 11 3.933 -2.893 0.877 1.00 0.00 O ATOM 307 CB HIS E 11 1.452 -4.865 -0.781 1.00 0.00 C ATOM 308 CG HIS E 11 0.515 -3.697 -0.623 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.532 -3.671 0.263 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.679 -2.413 -1.039 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.984 -2.430 0.369 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.211 -1.634 -0.339 1.00 0.00 N ATOM 0 H HIS E 11 1.564 -4.203 1.886 1.00 0.00 H new ATOM 0 HA HIS E 11 3.264 -5.684 -0.005 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.820 -4.894 -1.806 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.902 -5.791 -0.614 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.904 -4.479 0.762 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.381 -2.068 -1.784 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.846 -2.122 0.943 1.00 0.00 H new ATOM 320 N ILE E 12 3.983 -3.457 -1.294 1.00 0.00 N ATOM 321 CA ILE E 12 4.949 -2.424 -1.659 1.00 0.00 C ATOM 322 C ILE E 12 4.201 -1.163 -2.096 1.00 0.00 C ATOM 323 O ILE E 12 3.315 -1.262 -2.963 1.00 0.00 O ATOM 324 CB ILE E 12 5.879 -2.972 -2.812 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.988 -1.939 -3.115 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.084 -3.370 -4.076 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.430 -2.436 -2.850 1.00 0.00 C ATOM 0 H ILE E 12 3.757 -4.105 -2.049 1.00 0.00 H new ATOM 0 HA ILE E 12 5.575 -2.167 -0.805 1.00 0.00 H new ATOM 0 HB ILE E 12 6.348 -3.893 -2.467 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.909 -1.638 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.809 -1.048 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.771 -3.740 -4.837 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.367 -4.152 -3.824 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.552 -2.500 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.138 -1.643 -3.091 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.534 -2.708 -1.800 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.635 -3.307 -3.472 1.00 0.00 H new ATOM 339 N ALA E 13 4.884 -0.045 -1.935 1.00 0.00 N ATOM 340 CA ALA E 13 4.588 1.183 -2.672 1.00 0.00 C ATOM 341 C ALA E 13 4.473 0.971 -4.167 1.00 0.00 C ATOM 342 O ALA E 13 3.545 1.469 -4.815 1.00 0.00 O ATOM 343 CB ALA E 13 5.743 2.137 -2.353 1.00 0.00 C ATOM 0 H ALA E 13 5.666 0.044 -1.286 1.00 0.00 H new ATOM 0 HA ALA E 13 3.618 1.576 -2.369 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.588 3.082 -2.873 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.781 2.316 -1.278 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.683 1.692 -2.680 1.00 0.00 H new ATOM 349 N ARG E 14 5.443 0.257 -4.738 1.00 0.00 N ATOM 350 CA ARG E 14 5.606 0.232 -6.191 1.00 0.00 C ATOM 351 C ARG E 14 4.360 -0.309 -6.872 1.00 0.00 C ATOM 352 O ARG E 14 4.184 -0.180 -8.084 1.00 0.00 O ATOM 353 CB ARG E 14 6.829 -0.604 -6.599 1.00 0.00 C ATOM 354 CG ARG E 14 7.685 0.021 -7.690 1.00 0.00 C ATOM 355 CD ARG E 14 7.285 -0.457 -9.046 1.00 0.00 C ATOM 356 NE ARG E 14 6.547 0.554 -9.788 1.00 0.00 N ATOM 357 CZ ARG E 14 7.109 1.344 -10.706 1.00 0.00 C ATOM 358 NH1 ARG E 14 8.427 1.393 -10.867 1.00 0.00 N ATOM 359 NH2 ARG E 14 6.332 2.140 -11.442 1.00 0.00 N ATOM 0 H ARG E 14 6.121 -0.306 -4.224 1.00 0.00 H new ATOM 0 HA ARG E 14 5.764 1.260 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.450 -0.770 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.488 -1.582 -6.938 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.596 1.106 -7.646 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.733 -0.220 -7.513 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.176 -0.740 -9.607 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.672 -1.353 -8.948 1.00 0.00 H new ATOM 0 HE ARG E 14 5.551 0.665 -9.597 1.00 0.00 H new ATOM 0 HH11 ARG E 14 9.034 0.819 -10.282 1.00 0.00 H new ATOM 0 HH12 ARG E 14 8.832 2.005 -11.576 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.322 2.140 -11.300 1.00 0.00 H new ATOM 0 HH22 ARG E 14 6.748 2.749 -12.147 1.00 0.00 H new ATOM 373 N ASN E 15 3.434 -0.814 -6.056 1.00 0.00 N ATOM 374 CA ASN E 15 2.348 -1.650 -6.619 1.00 0.00 C ATOM 375 C ASN E 15 1.009 -1.184 -6.095 1.00 0.00 C ATOM 376 O ASN E 15 0.019 -1.928 -6.117 1.00 0.00 O ATOM 377 CB ASN E 15 2.721 -3.111 -6.485 1.00 0.00 C ATOM 378 CG ASN E 15 1.844 -3.996 -5.639 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.199 -4.931 -6.147 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.796 -3.722 -4.333 1.00 0.00 N ATOM 0 H ASN E 15 3.402 -0.674 -5.046 1.00 0.00 H new ATOM 0 HA ASN E 15 2.225 -1.528 -7.695 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.757 -3.538 -7.487 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.732 -3.161 -6.081 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.216 -4.288 -3.714 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.340 -2.947 -3.954 1.00 0.00 H new ATOM 387 N CYS E 16 0.988 -0.004 -5.487 1.00 0.00 N ATOM 388 CA CYS E 16 -0.092 0.363 -4.561 1.00 0.00 C ATOM 389 C CYS E 16 -1.275 0.913 -5.343 1.00 0.00 C ATOM 390 O CYS E 16 -1.128 1.814 -6.170 1.00 0.00 O ATOM 391 CB CYS E 16 0.442 1.368 -3.541 1.00 0.00 C ATOM 392 SG CYS E 16 -0.658 1.700 -2.152 1.00 0.00 S ATOM 0 H CYS E 16 1.699 0.716 -5.613 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.442 -0.514 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.392 1.000 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.650 2.307 -4.053 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.179 1.147 -1.077 1.00 0.00 H new ATOM 397 N ARG E 17 -2.469 0.452 -4.981 1.00 0.00 N ATOM 398 CA ARG E 17 -3.699 1.041 -5.495 1.00 0.00 C ATOM 399 C ARG E 17 -4.400 1.845 -4.409 1.00 0.00 C ATOM 400 O ARG E 17 -5.611 2.060 -4.453 1.00 0.00 O ATOM 401 CB ARG E 17 -4.649 -0.028 -6.052 1.00 0.00 C ATOM 402 CG ARG E 17 -5.285 0.323 -7.388 1.00 0.00 C ATOM 403 CD ARG E 17 -6.478 1.203 -7.217 1.00 0.00 C ATOM 404 NE ARG E 17 -7.441 0.643 -6.281 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.558 0.021 -6.665 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.776 -0.297 -7.936 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.455 -0.333 -5.742 1.00 0.00 N ATOM 0 H ARG E 17 -2.610 -0.325 -4.336 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.425 1.707 -6.313 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.099 -0.963 -6.161 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.440 -0.207 -5.324 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.551 0.823 -8.020 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.578 -0.592 -7.903 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.157 2.183 -6.864 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.958 1.354 -8.184 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.253 0.730 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.081 -0.066 -8.646 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.638 -0.772 -8.202 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.282 -0.128 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.313 -0.809 -6.021 1.00 0.00 H new ATOM 421 N ALA E 18 -3.646 2.173 -3.363 1.00 0.00 N ATOM 422 CA ALA E 18 -4.210 2.815 -2.185 1.00 0.00 C ATOM 423 C ALA E 18 -5.252 1.910 -1.534 1.00 0.00 C ATOM 424 O ALA E 18 -4.968 1.301 -0.492 1.00 0.00 O ATOM 425 CB ALA E 18 -4.812 4.166 -2.555 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.428 1.950 -1.928 1.00 0.00 O ATOM 0 H ALA E 18 -2.642 2.003 -3.310 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.412 2.986 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.230 4.634 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.036 4.808 -2.972 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.601 4.023 -3.294 1.00 0.00 H new