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= 0.346 USER MOD Set 1.2: E 5 ASN : amide:sc= -5.03! C(o=-6.4!,f=-2.3!) USER MOD Set 1.3: E 6 CYS SG : rot -47:sc= 0.0793 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.379 K(o=-6.4,f=-5.6) USER MOD Set 1.5: E 16 CYS SG : rot -83:sc= -1.39 USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 8 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.202) USER MOD Single : E 15 ASN : amide:sc= -4.25! K(o=-4.3!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.780 -2.925 5.523 1.00 0.00 N ATOM 177 CA LYS E 2 4.527 -2.168 5.474 1.00 0.00 C ATOM 178 C LYS E 2 4.570 -1.179 4.317 1.00 0.00 C ATOM 179 O LYS E 2 5.610 -0.600 4.006 1.00 0.00 O ATOM 180 CB LYS E 2 4.268 -1.418 6.777 1.00 0.00 C ATOM 181 CG LYS E 2 5.309 -0.347 7.102 1.00 0.00 C ATOM 182 CD LYS E 2 4.716 0.874 7.777 1.00 0.00 C ATOM 183 CE LYS E 2 3.912 0.586 8.980 1.00 0.00 C ATOM 184 NZ LYS E 2 4.751 0.353 10.163 1.00 0.00 N ATOM 0 HA LYS E 2 3.714 -2.879 5.329 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.285 -0.949 6.724 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.235 -2.136 7.596 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.074 -0.777 7.749 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.806 -0.040 6.181 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.526 1.549 8.052 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.091 1.402 7.057 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.238 1.420 9.173 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.290 -0.291 8.799 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.145 0.155 10.985 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 5.377 -0.459 9.990 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 5.326 1.199 10.353 1.00 0.00 H new ATOM 198 N CYS E 3 3.486 -1.172 3.546 1.00 0.00 N ATOM 199 CA CYS E 3 3.370 -0.262 2.407 1.00 0.00 C ATOM 200 C CYS E 3 3.416 1.185 2.891 1.00 0.00 C ATOM 201 O CYS E 3 2.555 1.615 3.660 1.00 0.00 O ATOM 202 CB CYS E 3 2.085 -0.557 1.638 1.00 0.00 C ATOM 203 SG CYS E 3 1.924 0.276 0.042 1.00 0.00 S ATOM 0 H CYS E 3 2.680 -1.781 3.686 1.00 0.00 H new ATOM 0 HA CYS E 3 4.209 -0.414 1.728 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.019 -1.633 1.475 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.236 -0.276 2.262 1.00 0.00 H new ATOM 0 HG CYS E 3 0.785 -0.040 -0.500 1.00 0.00 H new ATOM 208 N PHE E 4 4.178 1.997 2.151 1.00 0.00 N ATOM 209 CA PHE E 4 4.356 3.392 2.533 1.00 0.00 C ATOM 210 C PHE E 4 3.719 4.324 1.519 1.00 0.00 C ATOM 211 O PHE E 4 3.306 5.441 1.870 1.00 0.00 O ATOM 212 CB PHE E 4 5.838 3.788 2.749 1.00 0.00 C ATOM 213 CG PHE E 4 6.175 3.969 4.203 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.490 4.847 5.042 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.165 3.141 4.736 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.788 4.902 6.409 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.478 3.182 6.086 1.00 0.00 C ATOM 218 CZ PHE E 4 6.764 4.035 6.929 1.00 0.00 C ATOM 0 H PHE E 4 4.670 1.716 1.303 1.00 0.00 H new ATOM 0 HA PHE E 4 3.852 3.498 3.494 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.483 3.020 2.322 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.046 4.714 2.212 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.724 5.490 4.634 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.694 2.459 4.087 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.275 5.600 7.054 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.267 2.560 6.482 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.963 4.029 7.990 1.00 0.00 H new ATOM 228 N ASN E 5 3.365 3.775 0.360 1.00 0.00 N ATOM 229 CA ASN E 5 2.502 4.462 -0.592 1.00 0.00 C ATOM 230 C ASN E 5 1.156 4.791 0.049 1.00 0.00 C ATOM 231 O ASN E 5 0.581 5.849 -0.193 1.00 0.00 O ATOM 232 CB ASN E 5 2.366 3.651 -1.888 1.00 0.00 C ATOM 233 CG ASN E 5 1.593 4.386 -2.964 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.163 4.797 -3.988 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.311 4.642 -2.700 1.00 0.00 N ATOM 0 H ASN E 5 3.666 2.849 0.057 1.00 0.00 H new ATOM 0 HA ASN E 5 2.960 5.412 -0.869 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.360 3.407 -2.264 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.867 2.707 -1.669 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.243 5.196 -3.353 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.115 4.283 -1.846 1.00 0.00 H new ATOM 242 N CYS E 6 0.564 3.767 0.675 1.00 0.00 N ATOM 243 CA CYS E 6 -0.686 3.964 1.387 1.00 0.00 C ATOM 244 C CYS E 6 -0.468 4.036 2.890 1.00 0.00 C ATOM 245 O CYS E 6 -1.023 4.901 3.571 1.00 0.00 O ATOM 246 CB CYS E 6 -1.761 2.972 0.986 1.00 0.00 C ATOM 247 SG CYS E 6 -1.403 1.235 1.323 1.00 0.00 S ATOM 0 H CYS E 6 0.928 2.815 0.699 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.073 4.936 1.081 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.684 3.239 1.502 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.949 3.083 -0.082 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.202 0.952 0.914 1.00 0.00 H new ATOM 252 N GLY E 7 0.150 2.986 3.427 1.00 0.00 N ATOM 253 CA GLY E 7 0.375 2.893 4.863 1.00 0.00 C ATOM 254 C GLY E 7 0.028 1.499 5.371 1.00 0.00 C ATOM 255 O GLY E 7 0.439 1.098 6.458 1.00 0.00 O ATOM 0 H GLY E 7 0.501 2.193 2.890 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.417 3.119 5.089 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.232 3.636 5.381 1.00 0.00 H new ATOM 259 N LYS E 8 -0.925 0.869 4.684 1.00 0.00 N ATOM 260 CA LYS E 8 -1.373 -0.463 5.063 1.00 0.00 C ATOM 261 C LYS E 8 -0.222 -1.461 4.955 1.00 0.00 C ATOM 262 O LYS E 8 0.764 -1.207 4.259 1.00 0.00 O ATOM 263 CB LYS E 8 -2.532 -0.947 4.190 1.00 0.00 C ATOM 264 CG LYS E 8 -3.914 -0.589 4.739 1.00 0.00 C ATOM 265 CD LYS E 8 -4.729 0.269 3.789 1.00 0.00 C ATOM 266 CE LYS E 8 -6.179 0.276 4.053 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.478 0.288 5.492 1.00 0.00 N ATOM 0 H LYS E 8 -1.396 1.260 3.868 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.720 -0.400 6.094 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.426 -0.519 3.193 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.464 -2.029 4.081 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.463 -1.507 4.951 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.797 -0.061 5.686 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.360 1.293 3.839 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.561 -0.081 2.770 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.629 1.150 3.582 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.635 -0.602 3.596 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.475 0.546 5.637 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.303 -0.657 5.891 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -5.868 0.983 5.968 1.00 0.00 H new ATOM 281 N GLU E 9 -0.229 -2.434 5.863 1.00 0.00 N ATOM 282 CA GLU E 9 0.931 -3.289 6.075 1.00 0.00 C ATOM 283 C GLU E 9 1.068 -4.291 4.932 1.00 0.00 C ATOM 284 O GLU E 9 0.067 -4.745 4.373 1.00 0.00 O ATOM 285 CB GLU E 9 0.732 -4.006 7.418 1.00 0.00 C ATOM 286 CG GLU E 9 -0.247 -5.004 7.661 1.00 0.00 C ATOM 287 CD GLU E 9 -1.652 -4.700 7.235 1.00 0.00 C ATOM 288 OE1 GLU E 9 -2.445 -4.054 7.898 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.939 -5.231 6.139 1.00 0.00 O ATOM 0 H GLU E 9 -1.026 -2.648 6.462 1.00 0.00 H new ATOM 0 HA GLU E 9 1.848 -2.701 6.097 1.00 0.00 H new ATOM 0 HB2 GLU E 9 1.692 -4.460 7.663 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.553 -3.223 8.154 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.069 -5.918 7.158 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.256 -5.216 8.730 1.00 0.00 H new ATOM 296 N GLY E 10 2.284 -4.804 4.756 1.00 0.00 N ATOM 297 CA GLY E 10 2.489 -6.030 3.991 1.00 0.00 C ATOM 298 C GLY E 10 2.014 -5.851 2.551 1.00 0.00 C ATOM 299 O GLY E 10 1.506 -6.800 1.942 1.00 0.00 O ATOM 0 H GLY E 10 3.138 -4.391 5.131 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.545 -6.299 4.000 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.947 -6.852 4.459 1.00 0.00 H new ATOM 303 N HIS E 11 2.442 -4.756 1.923 1.00 0.00 N ATOM 304 CA HIS E 11 2.573 -4.716 0.463 1.00 0.00 C ATOM 305 C HIS E 11 3.282 -3.431 0.036 1.00 0.00 C ATOM 306 O HIS E 11 3.850 -2.733 0.890 1.00 0.00 O ATOM 307 CB HIS E 11 1.251 -4.884 -0.301 1.00 0.00 C ATOM 308 CG HIS E 11 0.316 -3.720 -0.190 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.653 -3.583 0.771 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.340 -2.534 -0.860 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.132 -2.347 0.736 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.520 -1.677 -0.219 1.00 0.00 N ATOM 0 H HIS E 11 2.702 -3.891 2.396 1.00 0.00 H new ATOM 0 HA HIS E 11 3.173 -5.585 0.193 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.474 -5.055 -1.354 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.745 -5.777 0.067 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.957 -4.316 1.412 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.929 -2.309 -1.737 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.900 -1.953 1.385 1.00 0.00 H new ATOM 320 N ILE E 12 3.628 -3.382 -1.249 1.00 0.00 N ATOM 321 CA ILE E 12 4.653 -2.466 -1.747 1.00 0.00 C ATOM 322 C ILE E 12 3.986 -1.151 -2.179 1.00 0.00 C ATOM 323 O ILE E 12 3.168 -1.197 -3.118 1.00 0.00 O ATOM 324 CB ILE E 12 5.415 -3.135 -2.955 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.483 -2.155 -3.500 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.452 -3.629 -4.057 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.944 -2.646 -3.347 1.00 0.00 C ATOM 0 H ILE E 12 3.210 -3.971 -1.969 1.00 0.00 H new ATOM 0 HA ILE E 12 5.378 -2.250 -0.962 1.00 0.00 H new ATOM 0 HB ILE E 12 5.921 -4.030 -2.592 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.284 -1.971 -4.556 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.378 -1.200 -2.985 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.026 -4.081 -4.866 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.769 -4.369 -3.639 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.880 -2.786 -4.445 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.624 -1.898 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.167 -2.802 -2.291 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.071 -3.584 -3.887 1.00 0.00 H new ATOM 339 N ALA E 13 4.737 -0.083 -1.978 1.00 0.00 N ATOM 340 CA ALA E 13 4.548 1.174 -2.698 1.00 0.00 C ATOM 341 C ALA E 13 4.488 0.999 -4.201 1.00 0.00 C ATOM 342 O ALA E 13 3.565 1.480 -4.866 1.00 0.00 O ATOM 343 CB ALA E 13 5.746 2.049 -2.313 1.00 0.00 C ATOM 0 H ALA E 13 5.503 -0.059 -1.305 1.00 0.00 H new ATOM 0 HA ALA E 13 3.591 1.619 -2.425 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.671 3.012 -2.818 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.751 2.205 -1.234 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.670 1.554 -2.612 1.00 0.00 H new ATOM 349 N ARG E 14 5.482 0.300 -4.753 1.00 0.00 N ATOM 350 CA ARG E 14 5.683 0.300 -6.201 1.00 0.00 C ATOM 351 C ARG E 14 4.466 -0.255 -6.922 1.00 0.00 C ATOM 352 O ARG E 14 4.258 -0.006 -8.111 1.00 0.00 O ATOM 353 CB ARG E 14 6.935 -0.497 -6.592 1.00 0.00 C ATOM 354 CG ARG E 14 7.326 -0.382 -8.060 1.00 0.00 C ATOM 355 CD ARG E 14 7.526 1.037 -8.467 1.00 0.00 C ATOM 356 NE ARG E 14 7.582 1.189 -9.915 1.00 0.00 N ATOM 357 CZ ARG E 14 6.579 1.703 -10.634 1.00 0.00 C ATOM 358 NH1 ARG E 14 5.371 1.883 -10.108 1.00 0.00 N ATOM 359 NH2 ARG E 14 6.772 1.962 -11.927 1.00 0.00 N ATOM 0 H ARG E 14 6.150 -0.265 -4.228 1.00 0.00 H new ATOM 0 HA ARG E 14 5.827 1.336 -6.507 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.771 -0.159 -5.979 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.770 -1.548 -6.355 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.243 -0.944 -8.238 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.551 -0.833 -8.680 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.713 1.646 -8.070 1.00 0.00 H new ATOM 0 HD3 ARG E 14 8.450 1.413 -8.027 1.00 0.00 H new ATOM 0 HE ARG E 14 8.426 0.889 -10.403 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.194 1.627 -9.137 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.621 2.277 -10.676 1.00 0.00 H new ATOM 0 HH21 ARG E 14 7.677 1.768 -12.357 1.00 0.00 H new ATOM 0 HH22 ARG E 14 6.015 2.354 -12.487 1.00 0.00 H new ATOM 373 N ASN E 15 3.540 -0.794 -6.127 1.00 0.00 N ATOM 374 CA ASN E 15 2.419 -1.549 -6.728 1.00 0.00 C ATOM 375 C ASN E 15 1.103 -1.075 -6.159 1.00 0.00 C ATOM 376 O ASN E 15 0.086 -1.775 -6.220 1.00 0.00 O ATOM 377 CB ASN E 15 2.742 -3.028 -6.698 1.00 0.00 C ATOM 378 CG ASN E 15 1.857 -3.933 -5.884 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.302 -4.921 -6.400 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.668 -3.600 -4.605 1.00 0.00 N ATOM 0 H ASN E 15 3.532 -0.732 -5.109 1.00 0.00 H new ATOM 0 HA ASN E 15 2.287 -1.347 -7.791 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.734 -3.391 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.761 -3.139 -6.328 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.052 -4.162 -4.017 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.139 -2.784 -4.216 1.00 0.00 H new ATOM 387 N CYS E 16 1.118 0.104 -5.547 1.00 0.00 N ATOM 388 CA CYS E 16 -0.001 0.538 -4.702 1.00 0.00 C ATOM 389 C CYS E 16 -1.027 1.274 -5.548 1.00 0.00 C ATOM 390 O CYS E 16 -0.696 1.919 -6.542 1.00 0.00 O ATOM 391 CB CYS E 16 0.532 1.405 -3.560 1.00 0.00 C ATOM 392 SG CYS E 16 -0.662 1.772 -2.261 1.00 0.00 S ATOM 0 H CYS E 16 1.883 0.775 -5.616 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.499 -0.325 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.390 0.903 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.894 2.345 -3.976 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.396 2.783 -2.620 1.00 0.00 H new ATOM 397 N ARG E 17 -2.298 1.105 -5.185 1.00 0.00 N ATOM 398 CA ARG E 17 -3.375 1.824 -5.850 1.00 0.00 C ATOM 399 C ARG E 17 -3.784 3.045 -5.035 1.00 0.00 C ATOM 400 O ARG E 17 -4.282 4.033 -5.577 1.00 0.00 O ATOM 401 CB ARG E 17 -4.596 0.925 -6.090 1.00 0.00 C ATOM 402 CG ARG E 17 -4.814 0.528 -7.544 1.00 0.00 C ATOM 403 CD ARG E 17 -5.935 1.294 -8.161 1.00 0.00 C ATOM 404 NE ARG E 17 -7.129 0.477 -8.328 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.177 0.536 -7.503 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.125 1.211 -6.359 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.285 -0.139 -7.811 1.00 0.00 N ATOM 0 H ARG E 17 -2.602 0.480 -4.439 1.00 0.00 H new ATOM 0 HA ARG E 17 -2.999 2.147 -6.821 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.488 0.020 -5.492 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.487 1.440 -5.730 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -3.899 0.702 -8.110 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.027 -0.539 -7.602 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.171 2.157 -7.538 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -5.620 1.678 -9.131 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.166 -0.172 -9.114 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.270 1.700 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -8.940 1.240 -5.747 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.324 -0.691 -8.668 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.093 -0.103 -7.190 1.00 0.00 H new ATOM 421 N ALA E 18 -3.758 2.883 -3.716 1.00 0.00 N ATOM 422 CA ALA E 18 -4.250 3.910 -2.810 1.00 0.00 C ATOM 423 C ALA E 18 -5.734 4.169 -3.054 1.00 0.00 C ATOM 424 O ALA E 18 -6.380 3.392 -3.771 1.00 0.00 O ATOM 425 CB ALA E 18 -3.437 5.192 -2.969 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.322 5.032 -2.386 1.00 0.00 O ATOM 0 H ALA E 18 -3.400 2.048 -3.252 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.132 3.559 -1.785 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.817 5.951 -2.285 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.390 4.990 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.523 5.552 -3.994 1.00 0.00 H new