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= 0.926 USER MOD Set 1.2: E 5 ASN : amide:sc= -5.02! C(o=-5.2!,f=-2.2!) USER MOD Set 1.3: E 6 CYS SG : rot -50:sc= 0.335 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.535 X(o=-5.2,f=-4.8) USER MOD Set 1.5: E 16 CYS SG : rot 74:sc= -0.948 USER MOD Single : E 2 LYS NZ :NH3+ -172:sc=-0.000354 (180deg=-0.0743) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.934 K(o=-0.93,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.640 -2.287 6.382 1.00 0.00 N ATOM 177 CA LYS E 2 4.597 -1.323 6.043 1.00 0.00 C ATOM 178 C LYS E 2 4.792 -0.806 4.619 1.00 0.00 C ATOM 179 O LYS E 2 5.781 -0.124 4.333 1.00 0.00 O ATOM 180 CB LYS E 2 4.586 -0.137 7.007 1.00 0.00 C ATOM 181 CG LYS E 2 5.955 0.517 7.204 1.00 0.00 C ATOM 182 CD LYS E 2 6.447 0.447 8.637 1.00 0.00 C ATOM 183 CE LYS E 2 5.521 1.009 9.637 1.00 0.00 C ATOM 184 NZ LYS E 2 5.152 2.397 9.330 1.00 0.00 N ATOM 0 HA LYS E 2 3.642 -1.843 6.122 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.887 0.613 6.637 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.212 -0.472 7.975 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.681 0.030 6.553 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.900 1.561 6.896 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.642 -0.595 8.889 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.398 0.975 8.706 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.621 0.396 9.681 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.984 0.967 10.623 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.612 2.796 10.124 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 6.013 2.960 9.179 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.569 2.419 8.469 1.00 0.00 H new ATOM 198 N CYS E 3 3.718 -0.867 3.839 1.00 0.00 N ATOM 199 CA CYS E 3 3.592 -0.033 2.636 1.00 0.00 C ATOM 200 C CYS E 3 3.598 1.441 3.033 1.00 0.00 C ATOM 201 O CYS E 3 2.788 1.860 3.871 1.00 0.00 O ATOM 202 CB CYS E 3 2.321 -0.406 1.879 1.00 0.00 C ATOM 203 SG CYS E 3 2.162 0.319 0.231 1.00 0.00 S ATOM 0 H CYS E 3 2.922 -1.481 4.012 1.00 0.00 H new ATOM 0 HA CYS E 3 4.439 -0.208 1.972 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.279 -1.491 1.786 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.460 -0.103 2.476 1.00 0.00 H new ATOM 0 HG CYS E 3 1.061 -0.097 -0.322 1.00 0.00 H new ATOM 208 N PHE E 4 4.139 2.263 2.122 1.00 0.00 N ATOM 209 CA PHE E 4 4.291 3.682 2.422 1.00 0.00 C ATOM 210 C PHE E 4 3.623 4.543 1.360 1.00 0.00 C ATOM 211 O PHE E 4 3.121 5.636 1.681 1.00 0.00 O ATOM 212 CB PHE E 4 5.763 4.128 2.594 1.00 0.00 C ATOM 213 CG PHE E 4 6.122 4.384 4.031 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.581 5.428 4.779 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.116 3.580 4.594 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.020 5.670 6.086 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.569 3.803 5.884 1.00 0.00 C ATOM 218 CZ PHE E 4 7.045 4.869 6.620 1.00 0.00 C ATOM 0 H PHE E 4 4.468 1.976 1.200 1.00 0.00 H new ATOM 0 HA PHE E 4 3.797 3.826 3.383 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.422 3.360 2.189 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.935 5.034 2.013 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.816 6.056 4.346 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.538 2.772 4.015 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.578 6.460 6.675 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.320 3.159 6.317 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.430 5.079 7.607 1.00 0.00 H new ATOM 228 N ASN E 5 3.276 3.919 0.237 1.00 0.00 N ATOM 229 CA ASN E 5 2.347 4.501 -0.722 1.00 0.00 C ATOM 230 C ASN E 5 1.000 4.784 -0.054 1.00 0.00 C ATOM 231 O ASN E 5 0.543 5.926 -0.032 1.00 0.00 O ATOM 232 CB ASN E 5 2.219 3.607 -1.965 1.00 0.00 C ATOM 233 CG ASN E 5 1.364 4.225 -3.052 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.882 4.637 -4.105 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.096 4.484 -2.725 1.00 0.00 N ATOM 0 H ASN E 5 3.630 3.001 -0.031 1.00 0.00 H new ATOM 0 HA ASN E 5 2.739 5.458 -1.066 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.213 3.404 -2.364 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.790 2.648 -1.674 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.488 5.040 -3.349 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.289 4.126 -1.851 1.00 0.00 H new ATOM 242 N CYS E 6 0.593 3.829 0.795 1.00 0.00 N ATOM 243 CA CYS E 6 -0.642 3.987 1.541 1.00 0.00 C ATOM 244 C CYS E 6 -0.384 4.106 3.036 1.00 0.00 C ATOM 245 O CYS E 6 -1.034 4.899 3.725 1.00 0.00 O ATOM 246 CB CYS E 6 -1.673 2.922 1.205 1.00 0.00 C ATOM 247 SG CYS E 6 -1.174 1.219 1.539 1.00 0.00 S ATOM 0 H CYS E 6 1.096 2.960 0.973 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.084 4.931 1.222 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.583 3.132 1.768 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.925 3.007 0.148 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.002 1.000 1.020 1.00 0.00 H new ATOM 252 N GLY E 7 0.320 3.108 3.568 1.00 0.00 N ATOM 253 CA GLY E 7 0.491 2.977 5.007 1.00 0.00 C ATOM 254 C GLY E 7 0.244 1.537 5.447 1.00 0.00 C ATOM 255 O GLY E 7 0.800 1.078 6.446 1.00 0.00 O ATOM 0 H GLY E 7 0.780 2.380 3.021 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.499 3.281 5.288 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.199 3.644 5.523 1.00 0.00 H new ATOM 259 N LYS E 8 -0.767 0.924 4.839 1.00 0.00 N ATOM 260 CA LYS E 8 -1.253 -0.373 5.286 1.00 0.00 C ATOM 261 C LYS E 8 -0.156 -1.426 5.154 1.00 0.00 C ATOM 262 O LYS E 8 0.946 -1.127 4.690 1.00 0.00 O ATOM 263 CB LYS E 8 -2.478 -0.829 4.493 1.00 0.00 C ATOM 264 CG LYS E 8 -3.794 -0.715 5.263 1.00 0.00 C ATOM 265 CD LYS E 8 -5.018 -0.891 4.383 1.00 0.00 C ATOM 266 CE LYS E 8 -5.904 0.286 4.317 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.564 0.407 3.011 1.00 0.00 N ATOM 0 H LYS E 8 -1.265 1.307 4.035 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.541 -0.262 6.331 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.550 -0.236 3.581 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.336 -1.866 4.188 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.811 -1.466 6.053 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.840 0.260 5.748 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.690 -1.139 3.373 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.593 -1.741 4.749 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.660 0.215 5.099 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.324 1.187 4.515 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.177 1.247 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -5.845 0.501 2.266 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.139 -0.441 2.832 1.00 0.00 H new ATOM 281 N GLU E 9 -0.380 -2.566 5.802 1.00 0.00 N ATOM 282 CA GLU E 9 0.680 -3.543 6.016 1.00 0.00 C ATOM 283 C GLU E 9 0.618 -4.636 4.951 1.00 0.00 C ATOM 284 O GLU E 9 -0.376 -5.356 4.848 1.00 0.00 O ATOM 285 CB GLU E 9 0.489 -4.127 7.422 1.00 0.00 C ATOM 286 CG GLU E 9 -0.339 -5.237 7.729 1.00 0.00 C ATOM 287 CD GLU E 9 -1.821 -5.042 7.603 1.00 0.00 C ATOM 288 OE1 GLU E 9 -2.478 -4.311 8.325 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.328 -5.816 6.762 1.00 0.00 O ATOM 0 H GLU E 9 -1.286 -2.834 6.187 1.00 0.00 H new ATOM 0 HA GLU E 9 1.661 -3.075 5.937 1.00 0.00 H new ATOM 0 HB2 GLU E 9 1.486 -4.388 7.778 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.133 -3.305 8.044 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.051 -6.064 7.080 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.125 -5.546 8.752 1.00 0.00 H new ATOM 296 N GLY E 10 1.768 -4.902 4.333 1.00 0.00 N ATOM 297 CA GLY E 10 1.963 -6.146 3.595 1.00 0.00 C ATOM 298 C GLY E 10 1.773 -5.912 2.098 1.00 0.00 C ATOM 299 O GLY E 10 1.320 -6.810 1.380 1.00 0.00 O ATOM 0 H GLY E 10 2.573 -4.276 4.329 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.963 -6.536 3.785 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.256 -6.898 3.945 1.00 0.00 H new ATOM 303 N HIS E 11 2.371 -4.831 1.600 1.00 0.00 N ATOM 304 CA HIS E 11 2.682 -4.722 0.175 1.00 0.00 C ATOM 305 C HIS E 11 3.427 -3.415 -0.101 1.00 0.00 C ATOM 306 O HIS E 11 3.853 -2.744 0.853 1.00 0.00 O ATOM 307 CB HIS E 11 1.452 -4.835 -0.748 1.00 0.00 C ATOM 308 CG HIS E 11 0.494 -3.683 -0.610 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.579 -3.677 0.246 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.647 -2.393 -1.017 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.048 -2.443 0.355 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.253 -1.628 -0.307 1.00 0.00 N ATOM 0 H HIS E 11 2.648 -4.023 2.157 1.00 0.00 H new ATOM 0 HA HIS E 11 3.315 -5.577 -0.061 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.788 -4.897 -1.783 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.926 -5.764 -0.528 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.956 -4.495 0.724 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.345 -2.035 -1.759 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.936 -2.153 0.897 1.00 0.00 H new ATOM 320 N ILE E 12 3.995 -3.348 -1.304 1.00 0.00 N ATOM 321 CA ILE E 12 4.965 -2.311 -1.645 1.00 0.00 C ATOM 322 C ILE E 12 4.221 -1.066 -2.131 1.00 0.00 C ATOM 323 O ILE E 12 3.349 -1.191 -3.009 1.00 0.00 O ATOM 324 CB ILE E 12 5.947 -2.865 -2.757 1.00 0.00 C ATOM 325 CG1 ILE E 12 7.161 -1.926 -2.885 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.224 -3.109 -4.098 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.045 -2.110 -4.138 1.00 0.00 C ATOM 0 H ILE E 12 3.799 -4.003 -2.061 1.00 0.00 H new ATOM 0 HA ILE E 12 5.555 -2.037 -0.770 1.00 0.00 H new ATOM 0 HB ILE E 12 6.314 -3.845 -2.451 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.800 -0.898 -2.870 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.788 -2.057 -2.003 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.936 -3.489 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.427 -3.839 -3.954 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.798 -2.172 -4.457 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.865 -1.392 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.449 -3.122 -4.153 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.446 -1.945 -5.033 1.00 0.00 H new ATOM 339 N ALA E 13 4.899 0.058 -1.988 1.00 0.00 N ATOM 340 CA ALA E 13 4.589 1.274 -2.742 1.00 0.00 C ATOM 341 C ALA E 13 4.497 1.038 -4.234 1.00 0.00 C ATOM 342 O ALA E 13 3.538 1.452 -4.892 1.00 0.00 O ATOM 343 CB ALA E 13 5.716 2.256 -2.413 1.00 0.00 C ATOM 0 H ALA E 13 5.684 0.161 -1.345 1.00 0.00 H new ATOM 0 HA ALA E 13 3.608 1.655 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.549 3.193 -2.945 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.731 2.446 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.671 1.830 -2.720 1.00 0.00 H new ATOM 349 N ARG E 14 5.484 0.326 -4.780 1.00 0.00 N ATOM 350 CA ARG E 14 5.649 0.261 -6.232 1.00 0.00 C ATOM 351 C ARG E 14 4.420 -0.344 -6.891 1.00 0.00 C ATOM 352 O ARG E 14 4.171 -0.155 -8.081 1.00 0.00 O ATOM 353 CB ARG E 14 6.900 -0.541 -6.616 1.00 0.00 C ATOM 354 CG ARG E 14 7.563 -0.098 -7.912 1.00 0.00 C ATOM 355 CD ARG E 14 7.325 -1.074 -9.014 1.00 0.00 C ATOM 356 NE ARG E 14 6.088 -0.798 -9.733 1.00 0.00 N ATOM 357 CZ ARG E 14 5.879 0.324 -10.426 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.868 1.176 -10.682 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.665 0.569 -10.919 1.00 0.00 N ATOM 0 H ARG E 14 6.172 -0.207 -4.247 1.00 0.00 H new ATOM 0 HA ARG E 14 5.773 1.282 -6.592 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.627 -0.465 -5.807 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.629 -1.593 -6.703 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.178 0.880 -8.202 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.635 0.016 -7.752 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.163 -1.045 -9.711 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.287 -2.083 -8.603 1.00 0.00 H new ATOM 0 HE ARG E 14 5.345 -1.496 -9.706 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.811 0.979 -10.347 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.683 2.027 -11.214 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.908 -0.097 -10.765 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.493 1.423 -11.450 1.00 0.00 H new ATOM 373 N ASN E 15 3.547 -0.908 -6.051 1.00 0.00 N ATOM 374 CA ASN E 15 2.467 -1.757 -6.597 1.00 0.00 C ATOM 375 C ASN E 15 1.124 -1.317 -6.061 1.00 0.00 C ATOM 376 O ASN E 15 0.140 -2.069 -6.108 1.00 0.00 O ATOM 377 CB ASN E 15 2.859 -3.214 -6.478 1.00 0.00 C ATOM 378 CG ASN E 15 2.030 -4.104 -5.589 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.436 -5.096 -6.050 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.951 -3.761 -4.301 1.00 0.00 N ATOM 0 H ASN E 15 3.556 -0.805 -5.036 1.00 0.00 H new ATOM 0 HA ASN E 15 2.332 -1.627 -7.671 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.851 -3.644 -7.480 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.888 -3.254 -6.122 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.389 -4.319 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.452 -2.941 -3.960 1.00 0.00 H new ATOM 387 N CYS E 16 1.091 -0.153 -5.425 1.00 0.00 N ATOM 388 CA CYS E 16 -0.023 0.205 -4.536 1.00 0.00 C ATOM 389 C CYS E 16 -1.190 0.726 -5.366 1.00 0.00 C ATOM 390 O CYS E 16 -0.995 1.289 -6.445 1.00 0.00 O ATOM 391 CB CYS E 16 0.459 1.228 -3.509 1.00 0.00 C ATOM 392 SG CYS E 16 -0.698 1.580 -2.174 1.00 0.00 S ATOM 0 H CYS E 16 1.816 0.561 -5.503 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.374 -0.671 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.392 0.870 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.685 2.160 -4.027 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.715 0.583 -1.340 1.00 0.00 H new ATOM 397 N ARG E 17 -2.364 0.766 -4.738 1.00 0.00 N ATOM 398 CA ARG E 17 -3.485 1.542 -5.259 1.00 0.00 C ATOM 399 C ARG E 17 -4.488 1.831 -4.149 1.00 0.00 C ATOM 400 O ARG E 17 -5.652 2.135 -4.407 1.00 0.00 O ATOM 401 CB ARG E 17 -4.183 0.818 -6.418 1.00 0.00 C ATOM 402 CG ARG E 17 -4.890 -0.471 -6.028 1.00 0.00 C ATOM 403 CD ARG E 17 -6.343 -0.425 -6.364 1.00 0.00 C ATOM 404 NE ARG E 17 -7.183 -0.559 -5.182 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.304 0.140 -4.999 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.835 0.872 -5.974 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.938 0.059 -3.828 1.00 0.00 N ATOM 0 H ARG E 17 -2.562 0.270 -3.869 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.086 2.482 -5.640 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.911 1.495 -6.865 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -3.443 0.593 -7.186 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.424 -1.312 -6.542 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.769 -0.644 -4.959 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.569 0.517 -6.864 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.577 -1.224 -7.067 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.900 -1.220 -4.458 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.384 0.908 -6.888 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.693 1.397 -5.808 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.564 -0.532 -3.086 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.796 0.588 -3.675 1.00 0.00 H new ATOM 421 N ALA E 18 -3.972 1.920 -2.926 1.00 0.00 N ATOM 422 CA ALA E 18 -4.775 2.346 -1.788 1.00 0.00 C ATOM 423 C ALA E 18 -5.928 1.371 -1.558 1.00 0.00 C ATOM 424 O ALA E 18 -5.895 0.609 -0.580 1.00 0.00 O ATOM 425 CB ALA E 18 -5.290 3.764 -2.000 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.979 1.509 -2.202 1.00 0.00 O ATOM 0 H ALA E 18 -3.002 1.702 -2.700 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.148 2.346 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.888 4.066 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.446 4.445 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.905 3.797 -2.899 1.00 0.00 H new