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= 0.534 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.48 K(o=-5,f=-1) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= 0.53 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.302 X(o=-5,f=-4.5) USER MOD Set 1.5: E 16 CYS SG : rot 76:sc= -1.31 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= -0.346 X(o=-0.35,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.989 -3.123 5.623 1.00 0.00 N ATOM 177 CA LYS E 2 3.846 -2.302 5.230 1.00 0.00 C ATOM 178 C LYS E 2 4.143 -1.561 3.930 1.00 0.00 C ATOM 179 O LYS E 2 5.195 -0.935 3.786 1.00 0.00 O ATOM 180 CB LYS E 2 3.469 -1.293 6.312 1.00 0.00 C ATOM 181 CG LYS E 2 4.572 -0.287 6.642 1.00 0.00 C ATOM 182 CD LYS E 2 4.084 0.871 7.492 1.00 0.00 C ATOM 183 CE LYS E 2 4.318 0.715 8.941 1.00 0.00 C ATOM 184 NZ LYS E 2 4.337 2.007 9.639 1.00 0.00 N ATOM 0 HA LYS E 2 3.003 -2.977 5.085 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.580 -0.749 5.992 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.202 -1.834 7.220 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.379 -0.800 7.165 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.991 0.102 5.714 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.575 1.784 7.155 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.015 1.003 7.323 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.538 0.084 9.368 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.266 0.202 9.102 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.504 1.851 10.654 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 5.097 2.601 9.250 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.423 2.486 9.508 1.00 0.00 H new ATOM 198 N CYS E 3 3.108 -1.416 3.109 1.00 0.00 N ATOM 199 CA CYS E 3 3.101 -0.405 2.048 1.00 0.00 C ATOM 200 C CYS E 3 3.209 0.989 2.663 1.00 0.00 C ATOM 201 O CYS E 3 2.338 1.390 3.446 1.00 0.00 O ATOM 202 CB CYS E 3 1.846 -0.555 1.196 1.00 0.00 C ATOM 203 SG CYS E 3 1.799 0.437 -0.314 1.00 0.00 S ATOM 0 H CYS E 3 2.262 -1.984 3.155 1.00 0.00 H new ATOM 0 HA CYS E 3 3.962 -0.548 1.395 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.738 -1.605 0.922 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.982 -0.295 1.807 1.00 0.00 H new ATOM 0 HG CYS E 3 0.690 0.204 -0.952 1.00 0.00 H new ATOM 208 N PHE E 4 3.960 1.848 1.959 1.00 0.00 N ATOM 209 CA PHE E 4 4.134 3.221 2.400 1.00 0.00 C ATOM 210 C PHE E 4 3.640 4.215 1.358 1.00 0.00 C ATOM 211 O PHE E 4 3.430 5.395 1.675 1.00 0.00 O ATOM 212 CB PHE E 4 5.600 3.571 2.774 1.00 0.00 C ATOM 213 CG PHE E 4 5.691 4.304 4.082 1.00 0.00 C ATOM 214 CD1 PHE E 4 4.942 3.960 5.207 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.519 5.429 4.128 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.013 4.730 6.372 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.606 6.204 5.273 1.00 0.00 C ATOM 218 CZ PHE E 4 5.825 5.877 6.383 1.00 0.00 C ATOM 0 H PHE E 4 4.447 1.612 1.094 1.00 0.00 H new ATOM 0 HA PHE E 4 3.530 3.302 3.304 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.188 2.655 2.831 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.039 4.182 1.985 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.301 3.091 5.178 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.100 5.698 3.258 1.00 0.00 H new ATOM 0 HE1 PHE E 4 4.452 4.447 7.251 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.272 7.054 5.307 1.00 0.00 H new ATOM 0 HZ PHE E 4 5.845 6.511 7.257 1.00 0.00 H new ATOM 228 N ASN E 5 3.201 3.697 0.217 1.00 0.00 N ATOM 229 CA ASN E 5 2.370 4.467 -0.707 1.00 0.00 C ATOM 230 C ASN E 5 1.065 4.867 -0.028 1.00 0.00 C ATOM 231 O ASN E 5 0.725 6.045 0.056 1.00 0.00 O ATOM 232 CB ASN E 5 2.176 3.715 -2.024 1.00 0.00 C ATOM 233 CG ASN E 5 1.446 4.530 -3.076 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.051 4.962 -4.070 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.212 4.926 -2.755 1.00 0.00 N ATOM 0 H ASN E 5 3.406 2.747 -0.093 1.00 0.00 H new ATOM 0 HA ASN E 5 2.878 5.394 -0.972 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.150 3.420 -2.414 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.619 2.798 -1.833 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.271 5.610 -3.337 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.247 4.544 -1.928 1.00 0.00 H new ATOM 242 N CYS E 6 0.441 3.884 0.622 1.00 0.00 N ATOM 243 CA CYS E 6 -0.827 4.115 1.295 1.00 0.00 C ATOM 244 C CYS E 6 -0.658 4.056 2.809 1.00 0.00 C ATOM 245 O CYS E 6 -1.363 4.741 3.551 1.00 0.00 O ATOM 246 CB CYS E 6 -1.914 3.169 0.800 1.00 0.00 C ATOM 247 SG CYS E 6 -1.533 1.411 0.957 1.00 0.00 S ATOM 0 H CYS E 6 0.793 2.929 0.694 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.159 5.122 1.042 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.832 3.376 1.350 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.115 3.389 -0.249 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.329 1.187 0.520 1.00 0.00 H new ATOM 252 N GLY E 7 0.059 3.023 3.254 1.00 0.00 N ATOM 253 CA GLY E 7 0.258 2.799 4.679 1.00 0.00 C ATOM 254 C GLY E 7 -0.033 1.345 5.036 1.00 0.00 C ATOM 255 O GLY E 7 0.484 0.825 6.027 1.00 0.00 O ATOM 0 H GLY E 7 0.507 2.335 2.649 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.283 3.049 4.953 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.395 3.458 5.252 1.00 0.00 H new ATOM 259 N LYS E 8 -1.042 0.786 4.372 1.00 0.00 N ATOM 260 CA LYS E 8 -1.593 -0.503 4.766 1.00 0.00 C ATOM 261 C LYS E 8 -0.583 -1.616 4.493 1.00 0.00 C ATOM 262 O LYS E 8 0.560 -1.346 4.117 1.00 0.00 O ATOM 263 CB LYS E 8 -2.893 -0.819 4.026 1.00 0.00 C ATOM 264 CG LYS E 8 -4.138 -0.773 4.914 1.00 0.00 C ATOM 265 CD LYS E 8 -5.408 -1.158 4.179 1.00 0.00 C ATOM 266 CE LYS E 8 -6.470 -0.135 4.206 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.513 -0.447 5.193 1.00 0.00 N ATOM 0 H LYS E 8 -1.493 1.207 3.560 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.809 -0.446 5.833 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -3.016 -0.109 3.208 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.814 -1.810 3.579 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.998 -1.445 5.761 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.251 0.232 5.320 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.159 -1.376 3.141 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.798 -2.079 4.613 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.032 0.836 4.437 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.920 -0.054 3.217 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.239 0.298 5.178 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.950 -1.361 4.959 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.089 -0.499 6.141 1.00 0.00 H new ATOM 281 N GLU E 9 -0.929 -2.823 4.937 1.00 0.00 N ATOM 282 CA GLU E 9 0.050 -3.895 5.072 1.00 0.00 C ATOM 283 C GLU E 9 0.052 -4.772 3.822 1.00 0.00 C ATOM 284 O GLU E 9 -1.009 -5.184 3.346 1.00 0.00 O ATOM 285 CB GLU E 9 -0.330 -4.707 6.318 1.00 0.00 C ATOM 286 CG GLU E 9 -1.535 -5.439 6.465 1.00 0.00 C ATOM 287 CD GLU E 9 -1.574 -6.820 5.879 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.085 -7.802 6.413 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.285 -6.876 4.853 1.00 0.00 O ATOM 0 H GLU E 9 -1.878 -3.081 5.208 1.00 0.00 H new ATOM 0 HA GLU E 9 1.057 -3.491 5.181 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.478 -5.423 6.469 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.298 -4.009 7.154 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.755 -5.517 7.530 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -2.340 -4.858 6.015 1.00 0.00 H new ATOM 296 N GLY E 10 1.236 -5.262 3.463 1.00 0.00 N ATOM 297 CA GLY E 10 1.347 -6.417 2.576 1.00 0.00 C ATOM 298 C GLY E 10 1.062 -6.008 1.132 1.00 0.00 C ATOM 299 O GLY E 10 0.473 -6.784 0.371 1.00 0.00 O ATOM 0 H GLY E 10 2.129 -4.879 3.771 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.347 -6.845 2.649 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.645 -7.191 2.887 1.00 0.00 H new ATOM 303 N HIS E 11 1.726 -4.942 0.689 1.00 0.00 N ATOM 304 CA HIS E 11 1.964 -4.732 -0.743 1.00 0.00 C ATOM 305 C HIS E 11 2.847 -3.509 -0.952 1.00 0.00 C ATOM 306 O HIS E 11 3.335 -2.911 0.010 1.00 0.00 O ATOM 307 CB HIS E 11 0.675 -4.613 -1.580 1.00 0.00 C ATOM 308 CG HIS E 11 -0.123 -3.378 -1.292 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.160 -3.313 -0.398 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.099 -2.100 -1.700 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.512 -2.046 -0.231 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.744 -1.285 -0.983 1.00 0.00 N ATOM 0 H HIS E 11 2.107 -4.214 1.293 1.00 0.00 H new ATOM 0 HA HIS E 11 2.472 -5.627 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.938 -4.626 -2.638 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.052 -5.488 -1.396 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.592 -4.112 0.065 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.808 -1.783 -2.450 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.301 -1.695 0.417 1.00 0.00 H new ATOM 320 N ILE E 12 3.216 -3.272 -2.209 1.00 0.00 N ATOM 321 CA ILE E 12 4.324 -2.371 -2.519 1.00 0.00 C ATOM 322 C ILE E 12 3.802 -1.059 -3.085 1.00 0.00 C ATOM 323 O ILE E 12 2.832 -1.016 -3.841 1.00 0.00 O ATOM 324 CB ILE E 12 5.334 -3.080 -3.500 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.691 -2.332 -3.462 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.779 -3.213 -4.933 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.739 -1.034 -4.302 1.00 0.00 C ATOM 0 H ILE E 12 2.767 -3.688 -3.025 1.00 0.00 H new ATOM 0 HA ILE E 12 4.864 -2.132 -1.603 1.00 0.00 H new ATOM 0 HB ILE E 12 5.485 -4.104 -3.158 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.926 -2.087 -2.426 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.472 -3.006 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.517 -3.708 -5.564 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.862 -3.803 -4.915 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.565 -2.222 -5.334 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.726 -0.580 -4.214 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.539 -1.270 -5.347 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.985 -0.336 -3.937 1.00 0.00 H new ATOM 339 N ALA E 13 4.569 -0.008 -2.862 1.00 0.00 N ATOM 340 CA ALA E 13 4.115 1.356 -3.146 1.00 0.00 C ATOM 341 C ALA E 13 3.821 1.533 -4.619 1.00 0.00 C ATOM 342 O ALA E 13 2.730 1.949 -5.016 1.00 0.00 O ATOM 343 CB ALA E 13 5.245 2.291 -2.686 1.00 0.00 C ATOM 0 H ALA E 13 5.514 -0.065 -2.484 1.00 0.00 H new ATOM 0 HA ALA E 13 3.186 1.580 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.960 3.326 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.421 2.152 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.156 2.059 -3.238 1.00 0.00 H new ATOM 349 N ARG E 14 4.803 1.180 -5.451 1.00 0.00 N ATOM 350 CA ARG E 14 4.716 1.479 -6.882 1.00 0.00 C ATOM 351 C ARG E 14 3.525 0.762 -7.499 1.00 0.00 C ATOM 352 O ARG E 14 3.129 1.031 -8.632 1.00 0.00 O ATOM 353 CB ARG E 14 6.010 1.112 -7.610 1.00 0.00 C ATOM 354 CG ARG E 14 5.989 1.245 -9.123 1.00 0.00 C ATOM 355 CD ARG E 14 5.478 2.571 -9.568 1.00 0.00 C ATOM 356 NE ARG E 14 5.490 2.704 -11.020 1.00 0.00 N ATOM 357 CZ ARG E 14 6.554 3.125 -11.706 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.741 3.277 -11.126 1.00 0.00 N ATOM 359 NH2 ARG E 14 6.425 3.393 -13.006 1.00 0.00 N ATOM 0 H ARG E 14 5.654 0.695 -5.166 1.00 0.00 H new ATOM 0 HA ARG E 14 4.572 2.554 -6.994 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.812 1.741 -7.222 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.263 0.082 -7.360 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.996 1.097 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG E 14 5.365 0.457 -9.546 1.00 0.00 H new ATOM 0 HD2 ARG E 14 4.461 2.709 -9.200 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.087 3.360 -9.127 1.00 0.00 H new ATOM 0 HE ARG E 14 4.644 2.463 -11.536 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.854 3.070 -10.134 1.00 0.00 H new ATOM 0 HH12 ARG E 14 8.538 3.600 -11.674 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.521 3.275 -13.464 1.00 0.00 H new ATOM 0 HH22 ARG E 14 7.230 3.716 -13.543 1.00 0.00 H new ATOM 373 N ASN E 15 3.027 -0.229 -6.773 1.00 0.00 N ATOM 374 CA ASN E 15 1.931 -1.066 -7.276 1.00 0.00 C ATOM 375 C ASN E 15 0.622 -0.649 -6.637 1.00 0.00 C ATOM 376 O ASN E 15 -0.386 -1.359 -6.703 1.00 0.00 O ATOM 377 CB ASN E 15 2.328 -2.526 -7.245 1.00 0.00 C ATOM 378 CG ASN E 15 1.398 -3.511 -6.587 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.829 -4.397 -7.251 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.214 -3.377 -5.272 1.00 0.00 N ATOM 0 H ASN E 15 3.357 -0.477 -5.840 1.00 0.00 H new ATOM 0 HA ASN E 15 1.735 -0.905 -8.336 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.479 -2.850 -8.275 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.293 -2.596 -6.744 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.589 -4.013 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.698 -2.638 -4.762 1.00 0.00 H new ATOM 387 N CYS E 16 0.591 0.571 -6.103 1.00 0.00 N ATOM 388 CA CYS E 16 -0.475 0.944 -5.162 1.00 0.00 C ATOM 389 C CYS E 16 -1.604 1.637 -5.909 1.00 0.00 C ATOM 390 O CYS E 16 -1.487 1.955 -7.093 1.00 0.00 O ATOM 391 CB CYS E 16 0.105 1.819 -4.052 1.00 0.00 C ATOM 392 SG CYS E 16 -0.996 2.114 -2.654 1.00 0.00 S ATOM 0 H CYS E 16 1.272 1.305 -6.296 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.893 0.052 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.018 1.352 -3.683 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.389 2.780 -4.480 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.047 1.050 -1.909 1.00 0.00 H new ATOM 397 N ARG E 17 -2.751 1.744 -5.242 1.00 0.00 N ATOM 398 CA ARG E 17 -3.957 2.258 -5.876 1.00 0.00 C ATOM 399 C ARG E 17 -4.744 3.121 -4.897 1.00 0.00 C ATOM 400 O ARG E 17 -5.954 3.294 -5.026 1.00 0.00 O ATOM 401 CB ARG E 17 -4.846 1.125 -6.404 1.00 0.00 C ATOM 402 CG ARG E 17 -6.029 1.586 -7.243 1.00 0.00 C ATOM 403 CD ARG E 17 -7.325 1.340 -6.546 1.00 0.00 C ATOM 404 NE ARG E 17 -8.015 0.170 -7.070 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.335 -0.005 -6.974 1.00 0.00 C ATOM 406 NH1 ARG E 17 -10.138 0.972 -6.565 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.866 -1.169 -7.347 1.00 0.00 N ATOM 0 H ARG E 17 -2.868 1.481 -4.263 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.647 2.866 -6.726 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.234 0.450 -7.002 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.220 0.550 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.929 2.649 -7.461 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.024 1.062 -8.199 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.143 1.206 -5.480 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.965 2.216 -6.652 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.463 -0.552 -7.533 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.749 1.881 -6.316 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -11.143 0.812 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.265 -1.914 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.873 -1.315 -7.279 1.00 0.00 H new ATOM 421 N ALA E 18 -4.046 3.608 -3.874 1.00 0.00 N ATOM 422 CA ALA E 18 -4.706 4.261 -2.749 1.00 0.00 C ATOM 423 C ALA E 18 -5.448 5.508 -3.224 1.00 0.00 C ATOM 424 O ALA E 18 -6.688 5.496 -3.281 1.00 0.00 O ATOM 425 CB ALA E 18 -3.689 4.606 -1.668 1.00 0.00 C ATOM 426 OXT ALA E 18 -4.832 6.579 -3.336 1.00 0.00 O ATOM 0 H ALA E 18 -3.030 3.563 -3.802 1.00 0.00 H new ATOM 0 HA ALA E 18 -5.436 3.575 -2.319 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.195 5.093 -0.834 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.207 3.693 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -2.936 5.279 -2.078 1.00 0.00 H new