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 -179:sc= 0.53 USER MOD Set 1.2: E 5 ASN : amide:sc= -5.57! C(o=-6.1!,f=-2.3!) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= 0.47 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.318 X(o=-6.1,f=-5.8) USER MOD Set 1.5: E 16 CYS SG : rot 73:sc= -1.24 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= -0.35 X(o=-0.35,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.407 -2.568 6.372 1.00 0.00 N ATOM 177 CA LYS E 2 4.312 -1.713 5.938 1.00 0.00 C ATOM 178 C LYS E 2 4.625 -1.073 4.587 1.00 0.00 C ATOM 179 O LYS E 2 5.623 -0.366 4.430 1.00 0.00 O ATOM 180 CB LYS E 2 3.995 -0.620 6.956 1.00 0.00 C ATOM 181 CG LYS E 2 5.218 0.126 7.483 1.00 0.00 C ATOM 182 CD LYS E 2 5.815 -0.511 8.725 1.00 0.00 C ATOM 183 CE LYS E 2 6.214 0.443 9.777 1.00 0.00 C ATOM 184 NZ LYS E 2 5.062 0.945 10.535 1.00 0.00 N ATOM 0 HA LYS E 2 3.435 -2.353 5.844 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.315 0.099 6.499 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.467 -1.067 7.798 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.977 0.165 6.702 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.939 1.155 7.708 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.090 -1.209 9.143 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.688 -1.095 8.433 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.912 -0.042 10.459 1.00 0.00 H new ATOM 0 HE3 LYS E 2 6.742 1.282 9.323 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 5.389 1.612 11.263 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.407 1.431 9.890 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.572 0.148 10.990 1.00 0.00 H new ATOM 198 N CYS E 3 3.631 -1.097 3.705 1.00 0.00 N ATOM 199 CA CYS E 3 3.575 -0.184 2.560 1.00 0.00 C ATOM 200 C CYS E 3 3.563 1.264 3.049 1.00 0.00 C ATOM 201 O CYS E 3 2.686 1.628 3.850 1.00 0.00 O ATOM 202 CB CYS E 3 2.330 -0.497 1.727 1.00 0.00 C ATOM 203 SG CYS E 3 2.230 0.335 0.129 1.00 0.00 S ATOM 0 H CYS E 3 2.844 -1.744 3.759 1.00 0.00 H new ATOM 0 HA CYS E 3 4.456 -0.319 1.933 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.289 -1.573 1.559 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.448 -0.231 2.310 1.00 0.00 H new ATOM 0 HG CYS E 3 1.122 0.004 -0.464 1.00 0.00 H new ATOM 208 N PHE E 4 4.114 2.143 2.192 1.00 0.00 N ATOM 209 CA PHE E 4 4.199 3.550 2.555 1.00 0.00 C ATOM 210 C PHE E 4 3.657 4.447 1.452 1.00 0.00 C ATOM 211 O PHE E 4 3.208 5.572 1.742 1.00 0.00 O ATOM 212 CB PHE E 4 5.619 4.017 2.948 1.00 0.00 C ATOM 213 CG PHE E 4 6.195 3.216 4.094 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.644 3.237 5.376 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.488 2.714 3.915 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.349 2.709 6.464 1.00 0.00 C ATOM 217 CE2 PHE E 4 8.174 2.122 4.965 1.00 0.00 C ATOM 218 CZ PHE E 4 7.589 2.087 6.232 1.00 0.00 C ATOM 0 H PHE E 4 4.493 1.906 1.275 1.00 0.00 H new ATOM 0 HA PHE E 4 3.576 3.643 3.445 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.278 3.934 2.084 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.588 5.071 3.225 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.664 3.665 5.530 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.959 2.788 2.946 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.948 2.778 7.464 1.00 0.00 H new ATOM 0 HE2 PHE E 4 9.152 1.692 4.804 1.00 0.00 H new ATOM 0 HZ PHE E 4 8.093 1.578 7.041 1.00 0.00 H new ATOM 228 N ASN E 5 3.345 3.850 0.306 1.00 0.00 N ATOM 229 CA ASN E 5 2.459 4.459 -0.679 1.00 0.00 C ATOM 230 C ASN E 5 1.092 4.752 -0.054 1.00 0.00 C ATOM 231 O ASN E 5 0.657 5.903 -0.026 1.00 0.00 O ATOM 232 CB ASN E 5 2.361 3.583 -1.936 1.00 0.00 C ATOM 233 CG ASN E 5 1.590 4.247 -3.059 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.177 4.640 -4.082 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.327 4.586 -2.779 1.00 0.00 N ATOM 0 H ASN E 5 3.699 2.932 0.035 1.00 0.00 H new ATOM 0 HA ASN E 5 2.877 5.414 -0.997 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.365 3.343 -2.284 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.879 2.640 -1.679 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.192 5.189 -3.417 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.117 4.241 -1.928 1.00 0.00 H new ATOM 242 N CYS E 6 0.652 3.799 0.780 1.00 0.00 N ATOM 243 CA CYS E 6 -0.606 3.963 1.486 1.00 0.00 C ATOM 244 C CYS E 6 -0.400 4.041 2.990 1.00 0.00 C ATOM 245 O CYS E 6 -1.044 4.840 3.676 1.00 0.00 O ATOM 246 CB CYS E 6 -1.637 2.916 1.092 1.00 0.00 C ATOM 247 SG CYS E 6 -1.139 1.203 1.372 1.00 0.00 S ATOM 0 H CYS E 6 1.144 2.927 0.973 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.021 4.922 1.174 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.555 3.106 1.648 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.873 3.041 0.035 1.00 0.00 H new ATOM 0 HG CYS E 6 0.072 1.026 0.933 1.00 0.00 H new ATOM 252 N GLY E 7 0.299 3.039 3.522 1.00 0.00 N ATOM 253 CA GLY E 7 0.461 2.906 4.962 1.00 0.00 C ATOM 254 C GLY E 7 0.139 1.484 5.409 1.00 0.00 C ATOM 255 O GLY E 7 0.511 1.069 6.508 1.00 0.00 O ATOM 0 H GLY E 7 0.760 2.311 2.976 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.483 3.159 5.243 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.194 3.611 5.474 1.00 0.00 H new ATOM 259 N LYS E 8 -0.744 0.836 4.653 1.00 0.00 N ATOM 260 CA LYS E 8 -1.346 -0.417 5.091 1.00 0.00 C ATOM 261 C LYS E 8 -0.316 -1.542 5.048 1.00 0.00 C ATOM 262 O LYS E 8 0.697 -1.441 4.354 1.00 0.00 O ATOM 263 CB LYS E 8 -2.546 -0.806 4.228 1.00 0.00 C ATOM 264 CG LYS E 8 -3.898 -0.535 4.889 1.00 0.00 C ATOM 265 CD LYS E 8 -4.893 0.131 3.959 1.00 0.00 C ATOM 266 CE LYS E 8 -6.266 -0.406 4.036 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.181 0.517 4.718 1.00 0.00 N ATOM 0 H LYS E 8 -1.057 1.158 3.737 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.693 -0.266 6.113 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.497 -0.259 3.287 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.478 -1.866 3.984 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.317 -1.476 5.245 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.748 0.098 5.764 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.922 1.197 4.183 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.535 0.030 2.934 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.635 -0.604 3.029 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.253 -1.360 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.134 0.101 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.844 0.686 5.687 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.214 1.419 4.201 1.00 0.00 H new ATOM 281 N GLU E 9 -0.465 -2.488 5.973 1.00 0.00 N ATOM 282 CA GLU E 9 0.588 -3.458 6.248 1.00 0.00 C ATOM 283 C GLU E 9 0.627 -4.522 5.154 1.00 0.00 C ATOM 284 O GLU E 9 -0.312 -5.307 5.008 1.00 0.00 O ATOM 285 CB GLU E 9 0.293 -4.081 7.618 1.00 0.00 C ATOM 286 CG GLU E 9 0.862 -5.291 8.092 1.00 0.00 C ATOM 287 CD GLU E 9 0.416 -6.561 7.431 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.823 -6.719 7.501 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.158 -7.325 6.840 1.00 0.00 O ATOM 0 H GLU E 9 -1.303 -2.602 6.543 1.00 0.00 H new ATOM 0 HA GLU E 9 1.566 -2.976 6.261 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.546 -3.320 8.356 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.787 -4.219 7.660 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.945 -5.219 7.989 1.00 0.00 H new ATOM 0 HG3 GLU E 9 0.647 -5.371 9.158 1.00 0.00 H new ATOM 296 N GLY E 10 1.808 -4.695 4.564 1.00 0.00 N ATOM 297 CA GLY E 10 2.099 -5.889 3.778 1.00 0.00 C ATOM 298 C GLY E 10 2.871 -5.520 2.514 1.00 0.00 C ATOM 299 O GLY E 10 3.938 -6.082 2.249 1.00 0.00 O ATOM 0 H GLY E 10 2.576 -4.025 4.616 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.681 -6.592 4.375 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.169 -6.391 3.510 1.00 0.00 H new ATOM 303 N HIS E 11 2.203 -4.796 1.617 1.00 0.00 N ATOM 304 CA HIS E 11 2.605 -4.763 0.211 1.00 0.00 C ATOM 305 C HIS E 11 3.438 -3.517 -0.075 1.00 0.00 C ATOM 306 O HIS E 11 3.937 -2.875 0.858 1.00 0.00 O ATOM 307 CB HIS E 11 1.415 -4.828 -0.773 1.00 0.00 C ATOM 308 CG HIS E 11 0.501 -3.639 -0.663 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.600 -3.585 0.154 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.693 -2.370 -1.112 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.025 -2.332 0.229 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.211 -1.561 -0.462 1.00 0.00 N ATOM 0 H HIS E 11 1.385 -4.227 1.837 1.00 0.00 H new ATOM 0 HA HIS E 11 3.201 -5.661 0.047 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.796 -4.895 -1.792 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.844 -5.738 -0.586 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.024 -4.382 0.628 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.421 -2.055 -1.844 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.898 -1.997 0.770 1.00 0.00 H new ATOM 320 N ILE E 12 3.905 -3.432 -1.318 1.00 0.00 N ATOM 321 CA ILE E 12 4.889 -2.426 -1.705 1.00 0.00 C ATOM 322 C ILE E 12 4.166 -1.154 -2.160 1.00 0.00 C ATOM 323 O ILE E 12 3.308 -1.247 -3.055 1.00 0.00 O ATOM 324 CB ILE E 12 5.804 -3.002 -2.854 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.929 -1.991 -3.176 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.994 -3.392 -4.112 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.365 -2.544 -3.007 1.00 0.00 C ATOM 0 H ILE E 12 3.616 -4.050 -2.076 1.00 0.00 H new ATOM 0 HA ILE E 12 5.523 -2.175 -0.854 1.00 0.00 H new ATOM 0 HB ILE E 12 6.258 -3.927 -2.500 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.806 -1.646 -4.203 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.812 -1.120 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.670 -3.783 -4.873 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.261 -4.155 -3.851 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.479 -2.513 -4.500 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.086 -1.765 -3.255 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.514 -2.861 -1.975 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.508 -3.395 -3.672 1.00 0.00 H new ATOM 339 N ALA E 13 4.876 -0.052 -1.995 1.00 0.00 N ATOM 340 CA ALA E 13 4.597 1.185 -2.726 1.00 0.00 C ATOM 341 C ALA E 13 4.508 0.983 -4.223 1.00 0.00 C ATOM 342 O ALA E 13 3.603 1.504 -4.887 1.00 0.00 O ATOM 343 CB ALA E 13 5.748 2.129 -2.375 1.00 0.00 C ATOM 0 H ALA E 13 5.664 0.017 -1.351 1.00 0.00 H new ATOM 0 HA ALA E 13 3.624 1.583 -2.439 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.608 3.080 -2.888 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.766 2.296 -1.298 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.692 1.684 -2.689 1.00 0.00 H new ATOM 349 N ARG E 14 5.478 0.259 -4.783 1.00 0.00 N ATOM 350 CA ARG E 14 5.666 0.239 -6.232 1.00 0.00 C ATOM 351 C ARG E 14 4.424 -0.274 -6.940 1.00 0.00 C ATOM 352 O ARG E 14 4.260 -0.113 -8.150 1.00 0.00 O ATOM 353 CB ARG E 14 6.883 -0.612 -6.624 1.00 0.00 C ATOM 354 CG ARG E 14 7.624 -0.128 -7.862 1.00 0.00 C ATOM 355 CD ARG E 14 6.870 -0.436 -9.112 1.00 0.00 C ATOM 356 NE ARG E 14 6.287 0.758 -9.707 1.00 0.00 N ATOM 357 CZ ARG E 14 5.379 0.719 -10.684 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.794 -0.420 -11.045 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.016 1.853 -11.282 1.00 0.00 N ATOM 0 H ARG E 14 6.139 -0.316 -4.260 1.00 0.00 H new ATOM 0 HA ARG E 14 5.846 1.266 -6.548 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.579 -0.634 -5.786 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.554 -1.637 -6.792 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.787 0.947 -7.791 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.607 -0.598 -7.905 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.539 -0.910 -9.831 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.080 -1.153 -8.891 1.00 0.00 H new ATOM 0 HE ARG E 14 6.587 1.669 -9.360 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.037 -1.290 -10.572 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.103 -0.423 -11.795 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.431 2.738 -10.992 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.323 1.836 -12.030 1.00 0.00 H new ATOM 373 N ASN E 15 3.474 -0.768 -6.144 1.00 0.00 N ATOM 374 CA ASN E 15 2.392 -1.590 -6.736 1.00 0.00 C ATOM 375 C ASN E 15 1.046 -1.119 -6.234 1.00 0.00 C ATOM 376 O ASN E 15 0.051 -1.857 -6.282 1.00 0.00 O ATOM 377 CB ASN E 15 2.752 -3.056 -6.606 1.00 0.00 C ATOM 378 CG ASN E 15 1.854 -3.940 -5.783 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.236 -4.886 -6.302 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.743 -3.642 -4.486 1.00 0.00 N ATOM 0 H ASN E 15 3.420 -0.629 -5.135 1.00 0.00 H new ATOM 0 HA ASN E 15 2.290 -1.456 -7.813 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.803 -3.476 -7.610 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.755 -3.116 -6.184 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.135 -4.199 -3.885 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.266 -2.858 -4.096 1.00 0.00 H new ATOM 387 N CYS E 16 1.018 0.058 -5.622 1.00 0.00 N ATOM 388 CA CYS E 16 -0.068 0.409 -4.692 1.00 0.00 C ATOM 389 C CYS E 16 -1.255 0.952 -5.471 1.00 0.00 C ATOM 390 O CYS E 16 -1.158 1.977 -6.149 1.00 0.00 O ATOM 391 CB CYS E 16 0.458 1.408 -3.661 1.00 0.00 C ATOM 392 SG CYS E 16 -0.650 1.729 -2.276 1.00 0.00 S ATOM 0 H CYS E 16 1.723 0.785 -5.745 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.412 -0.475 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.406 1.038 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.667 2.351 -4.165 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.666 0.697 -1.485 1.00 0.00 H new ATOM 397 N ARG E 17 -2.420 0.354 -5.233 1.00 0.00 N ATOM 398 CA ARG E 17 -3.677 0.914 -5.713 1.00 0.00 C ATOM 399 C ARG E 17 -4.307 1.798 -4.640 1.00 0.00 C ATOM 400 O ARG E 17 -5.298 2.486 -4.891 1.00 0.00 O ATOM 401 CB ARG E 17 -4.664 -0.185 -6.128 1.00 0.00 C ATOM 402 CG ARG E 17 -6.013 0.323 -6.616 1.00 0.00 C ATOM 403 CD ARG E 17 -7.082 0.117 -5.597 1.00 0.00 C ATOM 404 NE ARG E 17 -8.026 -0.918 -5.993 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.145 -0.666 -6.676 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.572 0.577 -6.877 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.876 -1.686 -7.126 1.00 0.00 N ATOM 0 H ARG E 17 -2.518 -0.517 -4.711 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.453 1.516 -6.593 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.209 -0.784 -6.917 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.826 -0.848 -5.278 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.938 1.384 -6.855 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.284 -0.193 -7.537 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.627 -0.154 -4.645 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.617 1.054 -5.439 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.822 -1.884 -5.736 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.041 1.365 -6.506 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.430 0.743 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.578 -2.645 -6.947 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.733 -1.507 -7.649 1.00 0.00 H new ATOM 421 N ALA E 18 -3.875 1.581 -3.400 1.00 0.00 N ATOM 422 CA ALA E 18 -4.544 2.164 -2.245 1.00 0.00 C ATOM 423 C ALA E 18 -5.984 1.661 -2.157 1.00 0.00 C ATOM 424 O ALA E 18 -6.254 0.516 -2.547 1.00 0.00 O ATOM 425 CB ALA E 18 -4.500 3.687 -2.319 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.815 2.304 -1.498 1.00 0.00 O ATOM 0 H ALA E 18 -3.064 1.005 -3.172 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.020 1.854 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.004 4.108 -1.449 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.462 4.021 -2.334 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.002 4.022 -3.227 1.00 0.00 H new