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= 0.564 USER MOD Set 1.2: E 5 ASN : amide:sc= -6.74! C(o=-7.8!,f=-3.3!) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.448 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.369 K(o=-7.8,f=-6.2) USER MOD Set 1.5: E 16 CYS SG : rot 108:sc= -1.66 USER MOD Single : E 2 LYS NZ :NH3+ -155:sc= -0.147 (180deg=-0.885) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.778 -2.397 6.202 1.00 0.00 N ATOM 177 CA LYS E 2 4.689 -1.481 5.886 1.00 0.00 C ATOM 178 C LYS E 2 4.868 -0.907 4.481 1.00 0.00 C ATOM 179 O LYS E 2 5.847 -0.203 4.215 1.00 0.00 O ATOM 180 CB LYS E 2 4.601 -0.328 6.886 1.00 0.00 C ATOM 181 CG LYS E 2 5.927 0.397 7.118 1.00 0.00 C ATOM 182 CD LYS E 2 6.380 0.368 8.565 1.00 0.00 C ATOM 183 CE LYS E 2 5.377 0.840 9.537 1.00 0.00 C ATOM 184 NZ LYS E 2 4.583 1.958 9.013 1.00 0.00 N ATOM 0 HA LYS E 2 3.764 -2.056 5.942 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.863 0.391 6.531 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.238 -0.714 7.839 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.696 -0.058 6.494 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.828 1.434 6.796 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.662 -0.653 8.822 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.276 0.981 8.663 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.713 0.017 9.801 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.879 1.151 10.453 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.214 2.523 9.805 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 5.183 2.557 8.410 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.789 1.587 8.452 1.00 0.00 H new ATOM 198 N CYS E 3 3.790 -0.953 3.706 1.00 0.00 N ATOM 199 CA CYS E 3 3.655 -0.092 2.525 1.00 0.00 C ATOM 200 C CYS E 3 3.657 1.373 2.957 1.00 0.00 C ATOM 201 O CYS E 3 2.780 1.791 3.724 1.00 0.00 O ATOM 202 CB CYS E 3 2.381 -0.453 1.765 1.00 0.00 C ATOM 203 SG CYS E 3 2.205 0.316 0.138 1.00 0.00 S ATOM 0 H CYS E 3 2.997 -1.573 3.869 1.00 0.00 H new ATOM 0 HA CYS E 3 4.499 -0.247 1.853 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.346 -1.535 1.642 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.522 -0.173 2.375 1.00 0.00 H new ATOM 0 HG CYS E 3 1.102 -0.090 -0.417 1.00 0.00 H new ATOM 208 N PHE E 4 4.282 2.200 2.104 1.00 0.00 N ATOM 209 CA PHE E 4 4.412 3.616 2.428 1.00 0.00 C ATOM 210 C PHE E 4 3.720 4.484 1.391 1.00 0.00 C ATOM 211 O PHE E 4 3.260 5.593 1.713 1.00 0.00 O ATOM 212 CB PHE E 4 5.881 4.082 2.592 1.00 0.00 C ATOM 213 CG PHE E 4 6.237 4.360 4.025 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.689 5.410 4.760 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.186 3.526 4.621 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.030 5.589 6.105 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.541 3.687 5.951 1.00 0.00 C ATOM 218 CZ PHE E 4 6.942 4.702 6.702 1.00 0.00 C ATOM 0 H PHE E 4 4.691 1.918 1.213 1.00 0.00 H new ATOM 0 HA PHE E 4 3.924 3.736 3.395 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.548 3.316 2.197 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.042 4.982 1.999 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.996 6.090 4.288 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.650 2.745 4.037 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.598 6.397 6.676 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.273 3.034 6.403 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.182 4.806 7.750 1.00 0.00 H new ATOM 228 N ASN E 5 3.374 3.880 0.259 1.00 0.00 N ATOM 229 CA ASN E 5 2.463 4.491 -0.700 1.00 0.00 C ATOM 230 C ASN E 5 1.113 4.777 -0.041 1.00 0.00 C ATOM 231 O ASN E 5 0.677 5.927 0.012 1.00 0.00 O ATOM 232 CB ASN E 5 2.341 3.628 -1.963 1.00 0.00 C ATOM 233 CG ASN E 5 1.519 4.283 -3.054 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.061 4.700 -4.091 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.250 4.566 -2.741 1.00 0.00 N ATOM 0 H ASN E 5 3.715 2.959 -0.018 1.00 0.00 H new ATOM 0 HA ASN E 5 2.870 5.450 -1.021 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.338 3.414 -2.347 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.889 2.672 -1.700 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.312 5.145 -3.365 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.156 4.203 -1.879 1.00 0.00 H new ATOM 242 N CYS E 6 0.670 3.801 0.763 1.00 0.00 N ATOM 243 CA CYS E 6 -0.568 3.959 1.503 1.00 0.00 C ATOM 244 C CYS E 6 -0.319 4.066 3.000 1.00 0.00 C ATOM 245 O CYS E 6 -0.887 4.931 3.675 1.00 0.00 O ATOM 246 CB CYS E 6 -1.605 2.905 1.152 1.00 0.00 C ATOM 247 SG CYS E 6 -1.122 1.196 1.478 1.00 0.00 S ATOM 0 H CYS E 6 1.148 2.912 0.910 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.002 4.908 1.188 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.517 3.119 1.709 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.849 2.999 0.094 1.00 0.00 H new ATOM 0 HG CYS E 6 0.055 0.974 0.973 1.00 0.00 H new ATOM 252 N GLY E 7 0.351 3.056 3.547 1.00 0.00 N ATOM 253 CA GLY E 7 0.471 2.908 4.988 1.00 0.00 C ATOM 254 C GLY E 7 -0.400 1.762 5.490 1.00 0.00 C ATOM 255 O GLY E 7 -0.620 1.617 6.694 1.00 0.00 O ATOM 0 H GLY E 7 0.820 2.327 3.009 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.512 2.723 5.253 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.177 3.836 5.479 1.00 0.00 H new ATOM 259 N LYS E 8 -0.708 0.838 4.583 1.00 0.00 N ATOM 260 CA LYS E 8 -1.292 -0.441 4.969 1.00 0.00 C ATOM 261 C LYS E 8 -0.198 -1.487 5.157 1.00 0.00 C ATOM 262 O LYS E 8 0.992 -1.180 5.066 1.00 0.00 O ATOM 263 CB LYS E 8 -2.293 -0.948 3.929 1.00 0.00 C ATOM 264 CG LYS E 8 -3.518 -0.049 3.757 1.00 0.00 C ATOM 265 CD LYS E 8 -4.824 -0.819 3.747 1.00 0.00 C ATOM 266 CE LYS E 8 -5.959 -0.104 3.133 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.224 -0.829 3.301 1.00 0.00 N ATOM 0 H LYS E 8 -0.563 0.952 3.580 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.822 -0.281 5.908 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.787 -1.043 2.968 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.625 -1.946 4.215 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.541 0.683 4.565 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.424 0.508 2.825 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.672 -1.757 3.213 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.086 -1.075 4.773 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.047 0.886 3.579 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.763 0.041 2.071 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.994 -0.291 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.150 -1.765 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.425 -0.946 4.315 1.00 0.00 H new ATOM 281 N GLU E 9 -0.606 -2.659 5.637 1.00 0.00 N ATOM 282 CA GLU E 9 0.342 -3.662 6.106 1.00 0.00 C ATOM 283 C GLU E 9 0.572 -4.718 5.028 1.00 0.00 C ATOM 284 O GLU E 9 -0.307 -5.536 4.751 1.00 0.00 O ATOM 285 CB GLU E 9 -0.245 -4.288 7.379 1.00 0.00 C ATOM 286 CG GLU E 9 -1.367 -5.156 7.408 1.00 0.00 C ATOM 287 CD GLU E 9 -1.114 -6.591 7.766 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.657 -6.959 8.835 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.451 -7.373 6.851 1.00 0.00 O ATOM 0 H GLU E 9 -1.585 -2.936 5.711 1.00 0.00 H new ATOM 0 HA GLU E 9 1.310 -3.211 6.324 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.572 -4.836 7.849 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.491 -3.455 8.038 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -2.088 -4.752 8.119 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.839 -5.131 6.426 1.00 0.00 H new ATOM 296 N GLY E 10 1.827 -4.833 4.597 1.00 0.00 N ATOM 297 CA GLY E 10 2.271 -6.012 3.859 1.00 0.00 C ATOM 298 C GLY E 10 1.996 -5.840 2.365 1.00 0.00 C ATOM 299 O GLY E 10 1.530 -6.774 1.707 1.00 0.00 O ATOM 0 H GLY E 10 2.550 -4.129 4.745 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.337 -6.172 4.023 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.755 -6.897 4.231 1.00 0.00 H new ATOM 303 N HIS E 11 2.547 -4.770 1.795 1.00 0.00 N ATOM 304 CA HIS E 11 2.802 -4.720 0.355 1.00 0.00 C ATOM 305 C HIS E 11 3.542 -3.430 -0.001 1.00 0.00 C ATOM 306 O HIS E 11 4.047 -2.746 0.899 1.00 0.00 O ATOM 307 CB HIS E 11 1.536 -4.861 -0.513 1.00 0.00 C ATOM 308 CG HIS E 11 0.587 -3.705 -0.385 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.444 -3.645 0.518 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.671 -2.463 -0.932 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.922 -2.410 0.555 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.214 -1.654 -0.258 1.00 0.00 N ATOM 0 H HIS E 11 2.824 -3.930 2.304 1.00 0.00 H new ATOM 0 HA HIS E 11 3.421 -5.588 0.127 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.831 -4.964 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS E 11 1.017 -5.779 -0.237 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.788 -4.428 1.074 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.315 -2.166 -1.747 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.757 -2.077 1.154 1.00 0.00 H new ATOM 320 N ILE E 12 3.973 -3.365 -1.260 1.00 0.00 N ATOM 321 CA ILE E 12 4.943 -2.364 -1.692 1.00 0.00 C ATOM 322 C ILE E 12 4.202 -1.102 -2.146 1.00 0.00 C ATOM 323 O ILE E 12 3.328 -1.206 -3.024 1.00 0.00 O ATOM 324 CB ILE E 12 5.838 -2.951 -2.849 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.971 -1.949 -3.178 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.018 -3.341 -4.098 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.401 -2.496 -2.942 1.00 0.00 C ATOM 0 H ILE E 12 3.664 -3.996 -1.999 1.00 0.00 H new ATOM 0 HA ILE E 12 5.599 -2.099 -0.863 1.00 0.00 H new ATOM 0 HB ILE E 12 6.284 -3.883 -2.500 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.879 -1.646 -4.221 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.834 -1.053 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.686 -3.739 -4.862 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.282 -4.099 -3.828 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.506 -2.461 -4.487 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.131 -1.728 -3.198 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.517 -2.772 -1.894 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.563 -3.374 -3.568 1.00 0.00 H new ATOM 339 N ALA E 13 4.897 0.012 -1.996 1.00 0.00 N ATOM 340 CA ALA E 13 4.606 1.239 -2.736 1.00 0.00 C ATOM 341 C ALA E 13 4.490 1.023 -4.229 1.00 0.00 C ATOM 342 O ALA E 13 3.572 1.534 -4.882 1.00 0.00 O ATOM 343 CB ALA E 13 5.766 2.188 -2.421 1.00 0.00 C ATOM 0 H ALA E 13 5.685 0.097 -1.354 1.00 0.00 H new ATOM 0 HA ALA E 13 3.638 1.638 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.615 3.133 -2.944 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.806 2.370 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.703 1.738 -2.748 1.00 0.00 H new ATOM 349 N ARG E 14 5.450 0.295 -4.799 1.00 0.00 N ATOM 350 CA ARG E 14 5.620 0.271 -6.250 1.00 0.00 C ATOM 351 C ARG E 14 4.370 -0.257 -6.936 1.00 0.00 C ATOM 352 O ARG E 14 4.203 -0.139 -8.149 1.00 0.00 O ATOM 353 CB ARG E 14 6.836 -0.574 -6.656 1.00 0.00 C ATOM 354 CG ARG E 14 7.798 0.118 -7.612 1.00 0.00 C ATOM 355 CD ARG E 14 7.104 0.599 -8.840 1.00 0.00 C ATOM 356 NE ARG E 14 7.796 1.721 -9.457 1.00 0.00 N ATOM 357 CZ ARG E 14 8.766 1.574 -10.364 1.00 0.00 C ATOM 358 NH1 ARG E 14 9.298 0.385 -10.626 1.00 0.00 N ATOM 359 NH2 ARG E 14 9.243 2.652 -10.986 1.00 0.00 N ATOM 0 H ARG E 14 6.116 -0.281 -4.283 1.00 0.00 H new ATOM 0 HA ARG E 14 5.791 1.298 -6.573 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.381 -0.859 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.483 -1.495 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.270 0.961 -7.107 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.594 -0.573 -7.891 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.029 -0.219 -9.557 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.086 0.896 -8.588 1.00 0.00 H new ATOM 0 HE ARG E 14 7.527 2.666 -9.183 1.00 0.00 H new ATOM 0 HH11 ARG E 14 8.967 -0.442 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG E 14 10.038 0.300 -11.323 1.00 0.00 H new ATOM 0 HH21 ARG E 14 8.868 3.575 -10.767 1.00 0.00 H new ATOM 0 HH22 ARG E 14 9.984 2.554 -11.681 1.00 0.00 H new ATOM 373 N ASN E 15 3.434 -0.748 -6.120 1.00 0.00 N ATOM 374 CA ASN E 15 2.356 -1.594 -6.685 1.00 0.00 C ATOM 375 C ASN E 15 1.014 -1.150 -6.147 1.00 0.00 C ATOM 376 O ASN E 15 0.034 -1.907 -6.166 1.00 0.00 O ATOM 377 CB ASN E 15 2.750 -3.049 -6.560 1.00 0.00 C ATOM 378 CG ASN E 15 1.893 -3.951 -5.713 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.308 -4.932 -6.210 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.846 -3.682 -4.406 1.00 0.00 N ATOM 0 H ASN E 15 3.389 -0.591 -5.113 1.00 0.00 H new ATOM 0 HA ASN E 15 2.224 -1.466 -7.759 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.785 -3.471 -7.564 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.764 -3.086 -6.163 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.318 -4.289 -3.779 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.338 -2.869 -4.035 1.00 0.00 H new ATOM 387 N CYS E 16 0.978 0.031 -5.538 1.00 0.00 N ATOM 388 CA CYS E 16 -0.076 0.337 -4.546 1.00 0.00 C ATOM 389 C CYS E 16 -1.358 0.692 -5.260 1.00 0.00 C ATOM 390 O CYS E 16 -2.076 -0.197 -5.755 1.00 0.00 O ATOM 391 CB CYS E 16 0.439 1.359 -3.551 1.00 0.00 C ATOM 392 SG CYS E 16 -0.652 1.701 -2.154 1.00 0.00 S ATOM 0 H CYS E 16 1.646 0.785 -5.701 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.328 -0.534 -3.941 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.398 1.013 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.627 2.293 -4.080 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.154 1.173 -1.075 1.00 0.00 H new ATOM 397 N ARG E 17 -1.831 1.921 -5.065 1.00 0.00 N ATOM 398 CA ARG E 17 -3.177 2.325 -5.408 1.00 0.00 C ATOM 399 C ARG E 17 -3.461 3.723 -4.844 1.00 0.00 C ATOM 400 O ARG E 17 -3.875 4.622 -5.573 1.00 0.00 O ATOM 401 CB ARG E 17 -4.248 1.355 -4.888 1.00 0.00 C ATOM 402 CG ARG E 17 -5.184 0.810 -5.957 1.00 0.00 C ATOM 403 CD ARG E 17 -5.960 -0.363 -5.465 1.00 0.00 C ATOM 404 NE ARG E 17 -6.550 -0.121 -4.156 1.00 0.00 N ATOM 405 CZ ARG E 17 -7.775 0.381 -3.987 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.616 0.521 -5.006 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.185 0.698 -2.758 1.00 0.00 N ATOM 0 H ARG E 17 -1.273 2.671 -4.657 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.232 2.325 -6.497 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -3.753 0.518 -4.397 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.842 1.864 -4.129 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.872 1.595 -6.273 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.605 0.521 -6.834 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.749 -0.600 -6.179 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -5.306 -1.233 -5.412 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.000 -0.346 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.331 0.242 -5.945 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.547 0.907 -4.850 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -7.565 0.556 -1.961 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.119 1.083 -2.615 1.00 0.00 H new ATOM 421 N ALA E 18 -3.630 3.749 -3.517 1.00 0.00 N ATOM 422 CA ALA E 18 -3.913 5.000 -2.826 1.00 0.00 C ATOM 423 C ALA E 18 -5.222 5.605 -3.318 1.00 0.00 C ATOM 424 O ALA E 18 -5.213 6.419 -4.253 1.00 0.00 O ATOM 425 CB ALA E 18 -2.752 5.974 -2.993 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.298 5.218 -2.841 1.00 0.00 O ATOM 0 H ALA E 18 -3.576 2.929 -2.913 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.026 4.792 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -2.979 6.904 -2.471 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -1.846 5.535 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -2.600 6.181 -4.052 1.00 0.00 H new