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 177:sc= 0.534 USER MOD Set 1.2: E 5 ASN : amide:sc= -6.06! C(o=-6.3!,f=-2.4!) USER MOD Set 1.3: E 6 CYS SG : rot -50:sc= 0.797 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.241 K(o=-6.3,f=-5.2) USER MOD Set 1.5: E 16 CYS SG : rot 116:sc= -1.38 USER MOD Single : E 2 LYS NZ :NH3+ -120:sc= -0.285 (180deg=-1.32) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.579 X(o=-0.58,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.681 -2.545 6.153 1.00 0.00 N ATOM 177 CA LYS E 2 4.514 -1.745 5.807 1.00 0.00 C ATOM 178 C LYS E 2 4.704 -1.086 4.442 1.00 0.00 C ATOM 179 O LYS E 2 5.692 -0.382 4.219 1.00 0.00 O ATOM 180 CB LYS E 2 4.233 -0.663 6.849 1.00 0.00 C ATOM 181 CG LYS E 2 5.449 0.194 7.200 1.00 0.00 C ATOM 182 CD LYS E 2 5.112 1.362 8.109 1.00 0.00 C ATOM 183 CE LYS E 2 4.393 0.997 9.343 1.00 0.00 C ATOM 184 NZ LYS E 2 2.940 0.937 9.140 1.00 0.00 N ATOM 0 HA LYS E 2 3.661 -2.423 5.777 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.439 -0.014 6.479 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.861 -1.136 7.758 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.199 -0.431 7.685 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.896 0.574 6.281 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.037 1.871 8.381 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.507 2.076 7.550 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.749 0.029 9.697 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.620 1.724 10.122 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.473 1.621 9.769 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.718 1.168 8.151 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.599 -0.021 9.356 1.00 0.00 H new ATOM 198 N CYS E 3 3.631 -1.085 3.659 1.00 0.00 N ATOM 199 CA CYS E 3 3.526 -0.192 2.502 1.00 0.00 C ATOM 200 C CYS E 3 3.566 1.262 2.966 1.00 0.00 C ATOM 201 O CYS E 3 2.685 1.688 3.727 1.00 0.00 O ATOM 202 CB CYS E 3 2.247 -0.499 1.726 1.00 0.00 C ATOM 203 SG CYS E 3 2.101 0.311 0.116 1.00 0.00 S ATOM 0 H CYS E 3 2.822 -1.689 3.800 1.00 0.00 H new ATOM 0 HA CYS E 3 4.371 -0.354 1.833 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.182 -1.577 1.578 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.393 -0.209 2.338 1.00 0.00 H new ATOM 0 HG CYS E 3 1.003 -0.072 -0.465 1.00 0.00 H new ATOM 208 N PHE E 4 4.214 2.091 2.134 1.00 0.00 N ATOM 209 CA PHE E 4 4.375 3.498 2.486 1.00 0.00 C ATOM 210 C PHE E 4 3.723 4.401 1.452 1.00 0.00 C ATOM 211 O PHE E 4 3.280 5.512 1.788 1.00 0.00 O ATOM 212 CB PHE E 4 5.853 3.923 2.679 1.00 0.00 C ATOM 213 CG PHE E 4 6.139 4.366 4.086 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.797 3.616 5.211 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.786 5.594 4.251 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.030 4.116 6.496 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.034 6.105 5.515 1.00 0.00 C ATOM 218 CZ PHE E 4 6.625 5.382 6.638 1.00 0.00 C ATOM 0 H PHE E 4 4.622 1.817 1.240 1.00 0.00 H new ATOM 0 HA PHE E 4 3.875 3.614 3.448 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.505 3.088 2.424 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.089 4.734 1.990 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.349 2.641 5.089 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.097 6.153 3.381 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.757 3.538 7.367 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.539 7.053 5.631 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.767 5.799 7.624 1.00 0.00 H new ATOM 228 N ASN E 5 3.379 3.824 0.305 1.00 0.00 N ATOM 229 CA ASN E 5 2.497 4.473 -0.656 1.00 0.00 C ATOM 230 C ASN E 5 1.144 4.780 -0.014 1.00 0.00 C ATOM 231 O ASN E 5 0.735 5.939 0.050 1.00 0.00 O ATOM 232 CB ASN E 5 2.375 3.634 -1.936 1.00 0.00 C ATOM 233 CG ASN E 5 1.589 4.330 -3.028 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.157 4.737 -4.055 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.319 4.625 -2.742 1.00 0.00 N ATOM 0 H ASN E 5 3.702 2.900 0.018 1.00 0.00 H new ATOM 0 HA ASN E 5 2.931 5.428 -0.953 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.373 3.400 -2.307 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.893 2.686 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.225 5.207 -3.379 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.107 4.269 -1.887 1.00 0.00 H new ATOM 242 N CYS E 6 0.666 3.803 0.769 1.00 0.00 N ATOM 243 CA CYS E 6 -0.578 3.982 1.495 1.00 0.00 C ATOM 244 C CYS E 6 -0.350 4.050 2.996 1.00 0.00 C ATOM 245 O CYS E 6 -0.886 4.929 3.678 1.00 0.00 O ATOM 246 CB CYS E 6 -1.642 2.973 1.103 1.00 0.00 C ATOM 247 SG CYS E 6 -1.233 1.241 1.405 1.00 0.00 S ATOM 0 H CYS E 6 1.119 2.900 0.908 1.00 0.00 H new ATOM 0 HA CYS E 6 -0.977 4.951 1.196 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.558 3.210 1.645 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.859 3.096 0.042 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.061 0.979 0.907 1.00 0.00 H new ATOM 252 N GLY E 7 0.274 3.005 3.534 1.00 0.00 N ATOM 253 CA GLY E 7 0.399 2.848 4.973 1.00 0.00 C ATOM 254 C GLY E 7 -0.436 1.672 5.465 1.00 0.00 C ATOM 255 O GLY E 7 -0.633 1.495 6.668 1.00 0.00 O ATOM 0 H GLY E 7 0.700 2.255 2.990 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.445 2.692 5.237 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.077 3.762 5.472 1.00 0.00 H new ATOM 259 N LYS E 8 -0.780 0.784 4.536 1.00 0.00 N ATOM 260 CA LYS E 8 -1.359 -0.506 4.898 1.00 0.00 C ATOM 261 C LYS E 8 -0.276 -1.578 4.942 1.00 0.00 C ATOM 262 O LYS E 8 0.708 -1.518 4.205 1.00 0.00 O ATOM 263 CB LYS E 8 -2.448 -0.936 3.914 1.00 0.00 C ATOM 264 CG LYS E 8 -3.689 -0.043 3.931 1.00 0.00 C ATOM 265 CD LYS E 8 -4.954 -0.774 3.527 1.00 0.00 C ATOM 266 CE LYS E 8 -6.009 -0.800 4.558 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.873 -1.982 4.436 1.00 0.00 N ATOM 0 H LYS E 8 -0.669 0.933 3.533 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.810 -0.391 5.883 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.031 -0.942 2.907 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.746 -1.959 4.142 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.819 0.369 4.932 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.532 0.799 3.257 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.356 -0.307 2.628 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.696 -1.800 3.265 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.550 -0.788 5.546 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.616 0.102 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.599 -1.959 5.180 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.333 -1.981 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.299 -2.843 4.539 1.00 0.00 H new ATOM 281 N GLU E 9 -0.374 -2.442 5.949 1.00 0.00 N ATOM 282 CA GLU E 9 0.653 -3.442 6.197 1.00 0.00 C ATOM 283 C GLU E 9 0.731 -4.425 5.029 1.00 0.00 C ATOM 284 O GLU E 9 -0.276 -5.029 4.652 1.00 0.00 O ATOM 285 CB GLU E 9 0.292 -4.162 7.502 1.00 0.00 C ATOM 286 CG GLU E 9 0.701 -5.479 7.837 1.00 0.00 C ATOM 287 CD GLU E 9 -0.134 -6.222 8.839 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.076 -6.842 8.299 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.148 -6.323 10.021 1.00 0.00 O ATOM 0 H GLU E 9 -1.155 -2.467 6.605 1.00 0.00 H new ATOM 0 HA GLU E 9 1.633 -2.974 6.289 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.650 -3.521 8.308 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.797 -4.162 7.554 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.731 -6.067 6.920 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.721 -5.430 8.218 1.00 0.00 H new ATOM 296 N GLY E 10 1.959 -4.763 4.645 1.00 0.00 N ATOM 297 CA GLY E 10 2.202 -5.940 3.818 1.00 0.00 C ATOM 298 C GLY E 10 2.929 -5.547 2.533 1.00 0.00 C ATOM 299 O GLY E 10 3.981 -6.111 2.217 1.00 0.00 O ATOM 0 H GLY E 10 2.799 -4.240 4.893 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.797 -6.666 4.373 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.256 -6.423 3.575 1.00 0.00 H new ATOM 303 N HIS E 11 2.222 -4.818 1.670 1.00 0.00 N ATOM 304 CA HIS E 11 2.574 -4.760 0.252 1.00 0.00 C ATOM 305 C HIS E 11 3.367 -3.490 -0.048 1.00 0.00 C ATOM 306 O HIS E 11 3.868 -2.838 0.879 1.00 0.00 O ATOM 307 CB HIS E 11 1.359 -4.849 -0.697 1.00 0.00 C ATOM 308 CG HIS E 11 0.424 -3.680 -0.570 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.644 -3.633 0.288 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.560 -2.419 -1.062 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.095 -2.388 0.356 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.332 -1.617 -0.391 1.00 0.00 N ATOM 0 H HIS E 11 1.406 -4.262 1.926 1.00 0.00 H new ATOM 0 HA HIS E 11 3.185 -5.642 0.061 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.713 -4.913 -1.726 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.811 -5.769 -0.491 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.031 -4.430 0.794 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.243 -2.106 -1.837 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.949 -2.060 0.930 1.00 0.00 H new ATOM 320 N ILE E 12 3.825 -3.402 -1.294 1.00 0.00 N ATOM 321 CA ILE E 12 4.825 -2.414 -1.686 1.00 0.00 C ATOM 322 C ILE E 12 4.116 -1.130 -2.137 1.00 0.00 C ATOM 323 O ILE E 12 3.260 -1.215 -3.037 1.00 0.00 O ATOM 324 CB ILE E 12 5.711 -3.003 -2.854 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.852 -2.014 -3.184 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.869 -3.360 -4.101 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.279 -2.595 -3.033 1.00 0.00 C ATOM 0 H ILE E 12 3.516 -4.008 -2.054 1.00 0.00 H new ATOM 0 HA ILE E 12 5.473 -2.179 -0.842 1.00 0.00 H new ATOM 0 HB ILE E 12 6.152 -3.941 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.724 -1.663 -4.208 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.759 -1.144 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.521 -3.761 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.121 -4.107 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.371 -2.464 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.012 -1.829 -3.286 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.433 -2.919 -2.004 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.398 -3.446 -3.703 1.00 0.00 H new ATOM 339 N ALA E 13 4.839 -0.036 -1.979 1.00 0.00 N ATOM 340 CA ALA E 13 4.588 1.198 -2.720 1.00 0.00 C ATOM 341 C ALA E 13 4.498 0.986 -4.216 1.00 0.00 C ATOM 342 O ALA E 13 3.583 1.482 -4.882 1.00 0.00 O ATOM 343 CB ALA E 13 5.760 2.125 -2.378 1.00 0.00 C ATOM 0 H ALA E 13 5.623 0.027 -1.330 1.00 0.00 H new ATOM 0 HA ALA E 13 3.622 1.616 -2.436 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.638 3.074 -2.901 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.781 2.303 -1.303 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.695 1.658 -2.687 1.00 0.00 H new ATOM 349 N ARG E 14 5.465 0.248 -4.766 1.00 0.00 N ATOM 350 CA ARG E 14 5.646 0.205 -6.216 1.00 0.00 C ATOM 351 C ARG E 14 4.398 -0.313 -6.911 1.00 0.00 C ATOM 352 O ARG E 14 4.193 -0.098 -8.106 1.00 0.00 O ATOM 353 CB ARG E 14 6.856 -0.660 -6.601 1.00 0.00 C ATOM 354 CG ARG E 14 7.669 -0.126 -7.771 1.00 0.00 C ATOM 355 CD ARG E 14 6.851 -0.035 -9.014 1.00 0.00 C ATOM 356 NE ARG E 14 7.657 -0.217 -10.214 1.00 0.00 N ATOM 357 CZ ARG E 14 7.645 -1.338 -10.939 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.054 -2.445 -10.497 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.283 -1.364 -12.109 1.00 0.00 N ATOM 0 H ARG E 14 6.126 -0.320 -4.236 1.00 0.00 H new ATOM 0 HA ARG E 14 5.830 1.227 -6.548 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.510 -0.754 -5.734 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.506 -1.663 -6.846 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.063 0.859 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.526 -0.777 -7.946 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.066 -0.790 -8.987 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.358 0.936 -9.053 1.00 0.00 H new ATOM 0 HE ARG E 14 8.260 0.549 -10.515 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.596 -2.450 -9.585 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.058 -3.289 -11.070 1.00 0.00 H new ATOM 0 HH21 ARG E 14 8.773 -0.533 -12.441 1.00 0.00 H new ATOM 0 HH22 ARG E 14 8.281 -2.214 -12.672 1.00 0.00 H new ATOM 373 N ASN E 15 3.461 -0.811 -6.098 1.00 0.00 N ATOM 374 CA ASN E 15 2.348 -1.595 -6.683 1.00 0.00 C ATOM 375 C ASN E 15 1.022 -1.101 -6.158 1.00 0.00 C ATOM 376 O ASN E 15 0.008 -1.812 -6.211 1.00 0.00 O ATOM 377 CB ASN E 15 2.671 -3.072 -6.587 1.00 0.00 C ATOM 378 CG ASN E 15 1.784 -3.939 -5.735 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.193 -4.923 -6.218 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.640 -3.579 -4.456 1.00 0.00 N ATOM 0 H ASN E 15 3.439 -0.699 -5.084 1.00 0.00 H new ATOM 0 HA ASN E 15 2.234 -1.437 -7.755 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.665 -3.481 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.690 -3.166 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.030 -4.117 -3.840 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.140 -2.767 -4.095 1.00 0.00 H new ATOM 387 N CYS E 16 1.029 0.069 -5.531 1.00 0.00 N ATOM 388 CA CYS E 16 -0.066 0.458 -4.629 1.00 0.00 C ATOM 389 C CYS E 16 -1.204 1.067 -5.433 1.00 0.00 C ATOM 390 O CYS E 16 -0.981 1.763 -6.425 1.00 0.00 O ATOM 391 CB CYS E 16 0.475 1.420 -3.570 1.00 0.00 C ATOM 392 SG CYS E 16 -0.655 1.771 -2.211 1.00 0.00 S ATOM 0 H CYS E 16 1.770 0.764 -5.624 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.466 -0.416 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.395 1.004 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.739 2.360 -4.055 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.145 1.332 -1.098 1.00 0.00 H new ATOM 397 N ARG E 17 -2.413 0.953 -4.890 1.00 0.00 N ATOM 398 CA ARG E 17 -3.565 1.656 -5.439 1.00 0.00 C ATOM 399 C ARG E 17 -3.708 3.029 -4.791 1.00 0.00 C ATOM 400 O ARG E 17 -4.066 4.005 -5.453 1.00 0.00 O ATOM 401 CB ARG E 17 -4.860 0.855 -5.252 1.00 0.00 C ATOM 402 CG ARG E 17 -6.112 1.537 -5.786 1.00 0.00 C ATOM 403 CD ARG E 17 -7.087 1.828 -4.694 1.00 0.00 C ATOM 404 NE ARG E 17 -8.408 1.288 -4.982 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.452 2.050 -5.314 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.306 3.339 -5.609 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.656 1.489 -5.431 1.00 0.00 N ATOM 0 H ARG E 17 -2.619 0.381 -4.071 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.395 1.777 -6.509 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.749 -0.110 -5.747 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.997 0.654 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.836 2.466 -6.285 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.583 0.900 -6.535 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.719 1.406 -3.758 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.160 2.906 -4.551 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.542 0.278 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.380 3.766 -5.584 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.120 3.900 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.771 0.489 -5.267 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.462 2.060 -5.684 1.00 0.00 H new ATOM 421 N ALA E 18 -3.670 3.037 -3.461 1.00 0.00 N ATOM 422 CA ALA E 18 -4.032 4.220 -2.692 1.00 0.00 C ATOM 423 C ALA E 18 -5.488 4.599 -2.956 1.00 0.00 C ATOM 424 O ALA E 18 -6.342 4.375 -2.083 1.00 0.00 O ATOM 425 CB ALA E 18 -3.097 5.377 -3.028 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.758 5.357 -3.900 1.00 0.00 O ATOM 0 H ALA E 18 -3.392 2.236 -2.895 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.926 3.996 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.380 6.254 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.071 5.097 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.171 5.608 -4.091 1.00 0.00 H new