USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=7 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 -178:sc= 0.477 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.96 F(o=-4.9,f=-0.89) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= 0.429 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.293 K(o=-0.89,f=-5.2) USER MOD Set 1.5: E 16 CYS SG : rot -139:sc= 0.456 USER MOD Single : E 2 LYS NZ :NH3+ -157:sc= 0.066 (180deg=-0.415) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN :FLIP amide:sc= -4.68! C(o=-8.9!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.968 -3.040 5.731 1.00 0.00 N ATOM 177 CA LYS E 2 3.833 -2.271 5.240 1.00 0.00 C ATOM 178 C LYS E 2 4.178 -1.619 3.898 1.00 0.00 C ATOM 179 O LYS E 2 5.216 -0.954 3.783 1.00 0.00 O ATOM 180 CB LYS E 2 3.403 -1.186 6.223 1.00 0.00 C ATOM 181 CG LYS E 2 4.526 -0.229 6.630 1.00 0.00 C ATOM 182 CD LYS E 2 4.598 0.004 8.127 1.00 0.00 C ATOM 183 CE LYS E 2 3.347 0.487 8.740 1.00 0.00 C ATOM 184 NZ LYS E 2 2.666 1.481 7.900 1.00 0.00 N ATOM 0 HA LYS E 2 3.004 -2.969 5.120 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.592 -0.609 5.778 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.003 -1.661 7.119 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.479 -0.630 6.285 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.381 0.727 6.126 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.887 -0.928 8.612 1.00 0.00 H new ATOM 0 HD3 LYS E 2 5.388 0.727 8.330 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.680 -0.357 8.914 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.567 0.926 9.713 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.043 2.067 8.492 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.373 2.087 7.436 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.099 0.994 7.176 1.00 0.00 H new ATOM 198 N CYS E 3 3.160 -1.488 3.051 1.00 0.00 N ATOM 199 CA CYS E 3 3.156 -0.474 1.990 1.00 0.00 C ATOM 200 C CYS E 3 3.249 0.918 2.612 1.00 0.00 C ATOM 201 O CYS E 3 2.384 1.305 3.405 1.00 0.00 O ATOM 202 CB CYS E 3 1.904 -0.628 1.132 1.00 0.00 C ATOM 203 SG CYS E 3 1.864 0.371 -0.375 1.00 0.00 S ATOM 0 H CYS E 3 2.323 -2.071 3.076 1.00 0.00 H new ATOM 0 HA CYS E 3 4.021 -0.611 1.341 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.802 -1.677 0.854 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.035 -0.373 1.739 1.00 0.00 H new ATOM 0 HG CYS E 3 0.734 0.183 -0.990 1.00 0.00 H new ATOM 208 N PHE E 4 4.025 1.777 1.943 1.00 0.00 N ATOM 209 CA PHE E 4 4.197 3.144 2.406 1.00 0.00 C ATOM 210 C PHE E 4 3.570 4.144 1.445 1.00 0.00 C ATOM 211 O PHE E 4 3.175 5.243 1.867 1.00 0.00 O ATOM 212 CB PHE E 4 5.680 3.535 2.650 1.00 0.00 C ATOM 213 CG PHE E 4 6.030 3.561 4.110 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.353 2.342 4.711 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.111 4.736 4.857 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.682 2.277 6.055 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.435 4.693 6.216 1.00 0.00 C ATOM 218 CZ PHE E 4 6.695 3.448 6.816 1.00 0.00 C ATOM 0 H PHE E 4 4.535 1.547 1.090 1.00 0.00 H new ATOM 0 HA PHE E 4 3.683 3.182 3.366 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.329 2.827 2.136 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.871 4.516 2.215 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.346 1.438 4.120 1.00 0.00 H new ATOM 0 HD2 PHE E 4 5.922 5.687 4.381 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.926 1.329 6.511 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.485 5.602 6.797 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.906 3.397 7.874 1.00 0.00 H new ATOM 228 N ASN E 5 3.188 3.656 0.271 1.00 0.00 N ATOM 229 CA ASN E 5 2.379 4.435 -0.660 1.00 0.00 C ATOM 230 C ASN E 5 1.044 4.804 -0.020 1.00 0.00 C ATOM 231 O ASN E 5 0.702 5.979 0.100 1.00 0.00 O ATOM 232 CB ASN E 5 2.234 3.701 -1.997 1.00 0.00 C ATOM 233 CG ASN E 5 1.557 4.537 -3.065 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.317 4.949 -2.786 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 2.201 4.963 -4.038 1.00 0.00 N flip ATOM 0 H ASN E 5 3.426 2.721 -0.060 1.00 0.00 H new ATOM 0 HA ASN E 5 2.884 5.374 -0.885 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.221 3.403 -2.350 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.661 2.787 -1.842 1.00 0.00 H new ATOM 0 HD21 ASN E 5 3.146 4.621 -4.214 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.785 5.655 -4.661 1.00 0.00 H new ATOM 242 N CYS E 6 0.439 3.809 0.632 1.00 0.00 N ATOM 243 CA CYS E 6 -0.826 4.017 1.316 1.00 0.00 C ATOM 244 C CYS E 6 -0.644 3.940 2.828 1.00 0.00 C ATOM 245 O CYS E 6 -1.363 4.596 3.584 1.00 0.00 O ATOM 246 CB CYS E 6 -1.901 3.055 0.821 1.00 0.00 C ATOM 247 SG CYS E 6 -1.467 1.304 0.937 1.00 0.00 S ATOM 0 H CYS E 6 0.806 2.860 0.697 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.174 5.022 1.077 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.813 3.227 1.393 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.128 3.290 -0.219 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.263 1.124 0.481 1.00 0.00 H new ATOM 252 N GLY E 7 0.103 2.922 3.253 1.00 0.00 N ATOM 253 CA GLY E 7 0.277 2.647 4.671 1.00 0.00 C ATOM 254 C GLY E 7 -0.172 1.227 4.999 1.00 0.00 C ATOM 255 O GLY E 7 0.203 0.668 6.031 1.00 0.00 O ATOM 0 H GLY E 7 0.595 2.278 2.634 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.324 2.777 4.947 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.299 3.362 5.259 1.00 0.00 H new ATOM 259 N LYS E 8 -1.175 0.766 4.256 1.00 0.00 N ATOM 260 CA LYS E 8 -1.785 -0.528 4.519 1.00 0.00 C ATOM 261 C LYS E 8 -0.763 -1.647 4.320 1.00 0.00 C ATOM 262 O LYS E 8 0.317 -1.416 3.770 1.00 0.00 O ATOM 263 CB LYS E 8 -2.989 -0.789 3.612 1.00 0.00 C ATOM 264 CG LYS E 8 -4.192 0.108 3.909 1.00 0.00 C ATOM 265 CD LYS E 8 -5.123 -0.472 4.956 1.00 0.00 C ATOM 266 CE LYS E 8 -6.459 0.151 5.008 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.529 -0.813 4.719 1.00 0.00 N ATOM 0 H LYS E 8 -1.580 1.271 3.468 1.00 0.00 H new ATOM 0 HA LYS E 8 -2.129 -0.513 5.553 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.688 -0.645 2.574 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.291 -1.831 3.715 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.837 1.082 4.247 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.750 0.274 2.987 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.242 -1.539 4.765 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.653 -0.373 5.935 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.619 0.584 5.995 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.505 0.970 4.290 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.451 -0.333 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.393 -1.208 3.767 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.502 -1.581 5.419 1.00 0.00 H new ATOM 281 N GLU E 9 -0.989 -2.756 5.020 1.00 0.00 N ATOM 282 CA GLU E 9 0.050 -3.760 5.219 1.00 0.00 C ATOM 283 C GLU E 9 0.108 -4.709 4.025 1.00 0.00 C ATOM 284 O GLU E 9 -0.921 -5.214 3.573 1.00 0.00 O ATOM 285 CB GLU E 9 -0.283 -4.514 6.514 1.00 0.00 C ATOM 286 CG GLU E 9 -1.160 -5.626 6.598 1.00 0.00 C ATOM 287 CD GLU E 9 -2.574 -5.352 7.017 1.00 0.00 C ATOM 288 OE1 GLU E 9 -2.633 -4.755 8.114 1.00 0.00 O ATOM 289 OE2 GLU E 9 -3.555 -5.749 6.413 1.00 0.00 O ATOM 0 H GLU E 9 -1.882 -2.981 5.458 1.00 0.00 H new ATOM 0 HA GLU E 9 1.031 -3.293 5.302 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.671 -4.852 6.919 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.676 -3.768 7.204 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.185 -6.112 5.622 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.732 -6.342 7.300 1.00 0.00 H new ATOM 296 N GLY E 10 1.325 -5.116 3.673 1.00 0.00 N ATOM 297 CA GLY E 10 1.519 -6.284 2.819 1.00 0.00 C ATOM 298 C GLY E 10 1.187 -5.944 1.368 1.00 0.00 C ATOM 299 O GLY E 10 0.592 -6.758 0.655 1.00 0.00 O ATOM 0 H GLY E 10 2.188 -4.657 3.964 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.551 -6.628 2.892 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.885 -7.102 3.162 1.00 0.00 H new ATOM 303 N HIS E 11 1.805 -4.875 0.866 1.00 0.00 N ATOM 304 CA HIS E 11 2.008 -4.723 -0.578 1.00 0.00 C ATOM 305 C HIS E 11 2.876 -3.498 -0.855 1.00 0.00 C ATOM 306 O HIS E 11 3.541 -2.988 0.055 1.00 0.00 O ATOM 307 CB HIS E 11 0.704 -4.663 -1.392 1.00 0.00 C ATOM 308 CG HIS E 11 -0.098 -3.418 -1.176 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.156 -3.309 -0.309 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.104 -2.166 -1.672 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.500 -2.034 -0.201 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.720 -1.312 -0.980 1.00 0.00 N ATOM 0 H HIS E 11 2.171 -4.108 1.430 1.00 0.00 H new ATOM 0 HA HIS E 11 2.519 -5.625 -0.914 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.946 -4.746 -2.451 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.090 -5.526 -1.137 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.606 -4.086 0.175 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.786 -1.894 -2.464 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.292 -1.649 0.424 1.00 0.00 H new ATOM 320 N ILE E 12 3.092 -3.219 -2.135 1.00 0.00 N ATOM 321 CA ILE E 12 4.286 -2.462 -2.561 1.00 0.00 C ATOM 322 C ILE E 12 3.850 -1.150 -3.192 1.00 0.00 C ATOM 323 O ILE E 12 2.927 -1.086 -4.003 1.00 0.00 O ATOM 324 CB ILE E 12 5.156 -3.365 -3.499 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.288 -2.560 -4.176 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.309 -4.152 -4.531 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.142 -1.696 -3.221 1.00 0.00 C ATOM 0 H ILE E 12 2.471 -3.497 -2.895 1.00 0.00 H new ATOM 0 HA ILE E 12 4.917 -2.198 -1.713 1.00 0.00 H new ATOM 0 HB ILE E 12 5.624 -4.113 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.946 -3.256 -4.697 1.00 0.00 H new ATOM 0 HG13 ILE E 12 5.848 -1.910 -4.933 1.00 0.00 H new ATOM 0 HG21 ILE E 12 4.966 -4.760 -5.153 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.605 -4.798 -4.007 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.759 -3.452 -5.160 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.908 -1.171 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.503 -0.970 -2.718 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.618 -2.336 -2.479 1.00 0.00 H new ATOM 339 N ALA E 13 4.629 -0.111 -2.938 1.00 0.00 N ATOM 340 CA ALA E 13 4.173 1.264 -3.175 1.00 0.00 C ATOM 341 C ALA E 13 3.911 1.500 -4.647 1.00 0.00 C ATOM 342 O ALA E 13 2.905 2.098 -5.034 1.00 0.00 O ATOM 343 CB ALA E 13 5.288 2.181 -2.647 1.00 0.00 C ATOM 0 H ALA E 13 5.577 -0.185 -2.569 1.00 0.00 H new ATOM 0 HA ALA E 13 3.231 1.465 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.004 3.223 -2.797 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.439 1.995 -1.584 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.213 1.976 -3.186 1.00 0.00 H new ATOM 349 N ARG E 14 4.841 1.039 -5.483 1.00 0.00 N ATOM 350 CA ARG E 14 4.825 1.400 -6.900 1.00 0.00 C ATOM 351 C ARG E 14 3.555 0.888 -7.562 1.00 0.00 C ATOM 352 O ARG E 14 3.094 1.414 -8.575 1.00 0.00 O ATOM 353 CB ARG E 14 6.058 0.862 -7.632 1.00 0.00 C ATOM 354 CG ARG E 14 6.572 1.753 -8.756 1.00 0.00 C ATOM 355 CD ARG E 14 5.544 1.945 -9.818 1.00 0.00 C ATOM 356 NE ARG E 14 6.093 2.560 -11.016 1.00 0.00 N ATOM 357 CZ ARG E 14 5.401 2.711 -12.147 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.116 2.377 -12.229 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.997 3.263 -13.205 1.00 0.00 N ATOM 0 H ARG E 14 5.606 0.423 -5.208 1.00 0.00 H new ATOM 0 HA ARG E 14 4.847 2.488 -6.965 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.859 0.717 -6.907 1.00 0.00 H new ATOM 0 HB3 ARG E 14 5.820 -0.118 -8.044 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.861 2.722 -8.349 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.468 1.310 -9.192 1.00 0.00 H new ATOM 0 HD2 ARG E 14 5.107 0.980 -10.076 1.00 0.00 H new ATOM 0 HD3 ARG E 14 4.737 2.567 -9.431 1.00 0.00 H new ATOM 0 HE ARG E 14 7.057 2.893 -10.990 1.00 0.00 H new ATOM 0 HH11 ARG E 14 3.635 1.995 -11.415 1.00 0.00 H new ATOM 0 HH12 ARG E 14 3.611 2.503 -13.106 1.00 0.00 H new ATOM 0 HH21 ARG E 14 6.970 3.564 -13.143 1.00 0.00 H new ATOM 0 HH22 ARG E 14 5.480 3.384 -14.076 1.00 0.00 H new ATOM 373 N ASN E 15 2.925 -0.090 -6.914 1.00 0.00 N ATOM 374 CA ASN E 15 1.825 -0.819 -7.526 1.00 0.00 C ATOM 375 C ASN E 15 0.498 -0.399 -6.884 1.00 0.00 C ATOM 376 O ASN E 15 -0.417 -1.219 -6.764 1.00 0.00 O ATOM 377 CB ASN E 15 2.055 -2.325 -7.529 1.00 0.00 C ATOM 378 CG ASN E 15 3.517 -2.726 -7.624 1.00 0.00 C ATOM 379 OD1 ASN E 15 4.298 -2.298 -6.627 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 3.973 -3.208 -8.672 1.00 0.00 N flip ATOM 0 H ASN E 15 3.159 -0.392 -5.968 1.00 0.00 H new ATOM 0 HA ASN E 15 1.773 -0.550 -8.581 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.631 -2.749 -6.619 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.513 -2.763 -8.367 1.00 0.00 H new ATOM 0 HD21 ASN E 15 3.339 -3.522 -9.407 1.00 0.00 H new ATOM 0 HD22 ASN E 15 4.982 -3.290 -8.799 1.00 0.00 H new ATOM 387 N CYS E 16 0.544 0.730 -6.190 1.00 0.00 N ATOM 388 CA CYS E 16 -0.480 1.065 -5.196 1.00 0.00 C ATOM 389 C CYS E 16 -1.639 1.785 -5.877 1.00 0.00 C ATOM 390 O CYS E 16 -1.456 2.836 -6.492 1.00 0.00 O ATOM 391 CB CYS E 16 0.135 1.886 -4.068 1.00 0.00 C ATOM 392 SG CYS E 16 -0.930 2.156 -2.635 1.00 0.00 S ATOM 0 H CYS E 16 1.277 1.432 -6.293 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.878 0.155 -4.748 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.045 1.388 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.431 2.856 -4.467 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.801 3.382 -2.223 1.00 0.00 H new ATOM 397 N ARG E 17 -2.852 1.329 -5.572 1.00 0.00 N ATOM 398 CA ARG E 17 -4.055 2.089 -5.895 1.00 0.00 C ATOM 399 C ARG E 17 -4.908 2.284 -4.649 1.00 0.00 C ATOM 400 O ARG E 17 -6.120 2.481 -4.726 1.00 0.00 O ATOM 401 CB ARG E 17 -4.880 1.401 -6.991 1.00 0.00 C ATOM 402 CG ARG E 17 -5.415 0.027 -6.614 1.00 0.00 C ATOM 403 CD ARG E 17 -6.890 -0.065 -6.819 1.00 0.00 C ATOM 404 NE ARG E 17 -7.585 -0.495 -5.615 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.804 -0.067 -5.282 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.551 0.634 -6.129 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.308 -0.399 -4.093 1.00 0.00 N ATOM 0 H ARG E 17 -3.027 0.440 -5.103 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.739 3.062 -6.272 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.720 2.044 -7.252 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.263 1.303 -7.884 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.916 -0.735 -7.213 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.179 -0.182 -5.571 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.273 0.907 -7.131 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.100 -0.765 -7.628 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.117 -1.156 -4.995 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.195 0.857 -7.059 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.480 0.949 -5.849 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.763 -0.974 -3.450 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.239 -0.078 -3.826 1.00 0.00 H new ATOM 421 N ALA E 18 -4.282 2.091 -3.490 1.00 0.00 N ATOM 422 CA ALA E 18 -5.015 1.990 -2.234 1.00 0.00 C ATOM 423 C ALA E 18 -5.964 0.795 -2.268 1.00 0.00 C ATOM 424 O ALA E 18 -5.665 -0.242 -1.660 1.00 0.00 O ATOM 425 CB ALA E 18 -5.773 3.284 -1.956 1.00 0.00 C ATOM 426 OXT ALA E 18 -7.096 0.926 -2.755 1.00 0.00 O ATOM 0 H ALA E 18 -3.270 2.002 -3.396 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.303 1.834 -1.423 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -6.315 3.193 -1.015 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -5.067 4.112 -1.890 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -6.479 3.473 -2.765 1.00 0.00 H new