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 178:sc= 0.422 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.01 F(o=-3.3,f=-1.6) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= -0.224 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.48 K(o=-1.6,f=-7.4) USER MOD Set 1.5: E 16 CYS SG : rot 59:sc= -0.324 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= -0.708 X(o=-0.71,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.881 -3.271 5.341 1.00 0.00 N ATOM 177 CA LYS E 2 3.742 -2.458 4.934 1.00 0.00 C ATOM 178 C LYS E 2 4.087 -1.638 3.692 1.00 0.00 C ATOM 179 O LYS E 2 5.145 -1.003 3.634 1.00 0.00 O ATOM 180 CB LYS E 2 3.281 -1.516 6.043 1.00 0.00 C ATOM 181 CG LYS E 2 4.402 -0.678 6.660 1.00 0.00 C ATOM 182 CD LYS E 2 4.187 -0.391 8.134 1.00 0.00 C ATOM 183 CE LYS E 2 2.888 0.228 8.457 1.00 0.00 C ATOM 184 NZ LYS E 2 2.406 -0.163 9.788 1.00 0.00 N ATOM 0 HA LYS E 2 2.927 -3.147 4.711 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.520 -0.846 5.642 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.807 -2.103 6.829 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.350 -1.200 6.532 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.482 0.265 6.120 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.278 -1.325 8.689 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.984 0.266 8.483 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.982 1.313 8.410 1.00 0.00 H new ATOM 0 HE3 LYS E 2 2.152 -0.061 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.491 0.294 9.974 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.291 -1.196 9.826 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.095 0.135 10.508 1.00 0.00 H new ATOM 198 N CYS E 3 3.065 -1.392 2.880 1.00 0.00 N ATOM 199 CA CYS E 3 3.122 -0.349 1.853 1.00 0.00 C ATOM 200 C CYS E 3 3.349 1.012 2.505 1.00 0.00 C ATOM 201 O CYS E 3 2.606 1.402 3.414 1.00 0.00 O ATOM 202 CB CYS E 3 1.845 -0.377 1.019 1.00 0.00 C ATOM 203 SG CYS E 3 1.851 0.661 -0.460 1.00 0.00 S ATOM 0 H CYS E 3 2.182 -1.901 2.911 1.00 0.00 H new ATOM 0 HA CYS E 3 3.961 -0.535 1.182 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.653 -1.407 0.717 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.013 -0.070 1.652 1.00 0.00 H new ATOM 0 HG CYS E 3 0.728 0.513 -1.098 1.00 0.00 H new ATOM 208 N PHE E 4 4.047 1.878 1.758 1.00 0.00 N ATOM 209 CA PHE E 4 4.410 3.183 2.295 1.00 0.00 C ATOM 210 C PHE E 4 3.777 4.309 1.495 1.00 0.00 C ATOM 211 O PHE E 4 3.717 5.454 1.950 1.00 0.00 O ATOM 212 CB PHE E 4 5.944 3.414 2.374 1.00 0.00 C ATOM 213 CG PHE E 4 6.385 3.827 3.751 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.894 4.956 4.405 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.251 2.965 4.427 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.267 5.233 5.723 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.639 3.223 5.733 1.00 0.00 C ATOM 218 CZ PHE E 4 7.115 4.336 6.396 1.00 0.00 C ATOM 0 H PHE E 4 4.362 1.700 0.804 1.00 0.00 H new ATOM 0 HA PHE E 4 4.022 3.190 3.313 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.463 2.499 2.087 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.232 4.182 1.656 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.219 5.623 3.888 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.624 2.084 3.925 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.909 6.124 6.218 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.339 2.570 6.233 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.363 4.508 7.433 1.00 0.00 H new ATOM 228 N ASN E 5 3.188 3.958 0.355 1.00 0.00 N ATOM 229 CA ASN E 5 2.268 4.860 -0.333 1.00 0.00 C ATOM 230 C ASN E 5 1.034 5.106 0.524 1.00 0.00 C ATOM 231 O ASN E 5 0.601 6.242 0.707 1.00 0.00 O ATOM 232 CB ASN E 5 1.967 4.378 -1.748 1.00 0.00 C ATOM 233 CG ASN E 5 1.095 5.335 -2.540 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.692 4.907 -3.738 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 0.926 6.505 -2.156 1.00 0.00 N flip ATOM 0 H ASN E 5 3.330 3.061 -0.110 1.00 0.00 H new ATOM 0 HA ASN E 5 2.744 5.832 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN E 5 2.906 4.229 -2.280 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.473 3.408 -1.696 1.00 0.00 H new ATOM 0 HD21 ASN E 5 1.250 6.790 -1.232 1.00 0.00 H new ATOM 0 HD22 ASN E 5 0.463 7.180 -2.765 1.00 0.00 H new ATOM 242 N CYS E 6 0.427 4.011 0.981 1.00 0.00 N ATOM 243 CA CYS E 6 -0.855 4.093 1.665 1.00 0.00 C ATOM 244 C CYS E 6 -0.701 3.802 3.151 1.00 0.00 C ATOM 245 O CYS E 6 -1.525 4.216 3.968 1.00 0.00 O ATOM 246 CB CYS E 6 -1.909 3.212 1.007 1.00 0.00 C ATOM 247 SG CYS E 6 -1.492 1.458 0.900 1.00 0.00 S ATOM 0 H CYS E 6 0.801 3.067 0.889 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.215 5.118 1.573 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.842 3.314 1.562 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.095 3.586 0.000 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.297 1.325 0.406 1.00 0.00 H new ATOM 252 N GLY E 7 0.240 2.915 3.464 1.00 0.00 N ATOM 253 CA GLY E 7 0.453 2.483 4.836 1.00 0.00 C ATOM 254 C GLY E 7 -0.089 1.072 5.041 1.00 0.00 C ATOM 255 O GLY E 7 0.294 0.377 5.982 1.00 0.00 O ATOM 0 H GLY E 7 0.865 2.483 2.784 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.517 2.508 5.070 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.041 3.172 5.521 1.00 0.00 H new ATOM 259 N LYS E 8 -1.127 0.745 4.275 1.00 0.00 N ATOM 260 CA LYS E 8 -1.852 -0.502 4.468 1.00 0.00 C ATOM 261 C LYS E 8 -0.933 -1.694 4.204 1.00 0.00 C ATOM 262 O LYS E 8 -0.009 -1.604 3.391 1.00 0.00 O ATOM 263 CB LYS E 8 -3.071 -0.602 3.550 1.00 0.00 C ATOM 264 CG LYS E 8 -4.408 -0.577 4.291 1.00 0.00 C ATOM 265 CD LYS E 8 -5.595 -0.349 3.374 1.00 0.00 C ATOM 266 CE LYS E 8 -6.728 0.362 3.995 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.163 1.514 3.195 1.00 0.00 N ATOM 0 H LYS E 8 -1.482 1.327 3.517 1.00 0.00 H new ATOM 0 HA LYS E 8 -2.197 -0.515 5.502 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -3.046 0.223 2.838 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.004 -1.524 2.972 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.541 -1.521 4.819 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.383 0.209 5.045 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.261 0.217 2.505 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.946 -1.315 3.010 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -7.563 -0.327 4.121 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.441 0.700 4.991 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.961 1.984 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.375 2.185 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.462 1.190 2.253 1.00 0.00 H new ATOM 281 N GLU E 9 -1.012 -2.681 5.093 1.00 0.00 N ATOM 282 CA GLU E 9 0.014 -3.713 5.185 1.00 0.00 C ATOM 283 C GLU E 9 0.005 -4.582 3.931 1.00 0.00 C ATOM 284 O GLU E 9 -1.039 -5.118 3.549 1.00 0.00 O ATOM 285 CB GLU E 9 -0.282 -4.544 6.440 1.00 0.00 C ATOM 286 CG GLU E 9 0.531 -5.603 6.919 1.00 0.00 C ATOM 287 CD GLU E 9 -0.171 -6.806 7.476 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.531 -6.635 8.661 1.00 0.00 O ATOM 289 OE2 GLU E 9 -0.322 -7.852 6.871 1.00 0.00 O ATOM 0 H GLU E 9 -1.777 -2.787 5.760 1.00 0.00 H new ATOM 0 HA GLU E 9 1.007 -3.269 5.259 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.361 -3.831 7.261 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.274 -4.970 6.291 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.172 -5.934 6.102 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.184 -5.203 7.695 1.00 0.00 H new ATOM 296 N GLY E 10 1.203 -4.930 3.465 1.00 0.00 N ATOM 297 CA GLY E 10 1.365 -6.039 2.531 1.00 0.00 C ATOM 298 C GLY E 10 2.042 -5.561 1.248 1.00 0.00 C ATOM 299 O GLY E 10 3.071 -6.109 0.843 1.00 0.00 O ATOM 0 H GLY E 10 2.072 -4.461 3.719 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.961 -6.827 2.992 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.392 -6.471 2.297 1.00 0.00 H new ATOM 303 N HIS E 11 1.307 -4.762 0.476 1.00 0.00 N ATOM 304 CA HIS E 11 1.604 -4.581 -0.943 1.00 0.00 C ATOM 305 C HIS E 11 2.615 -3.459 -1.136 1.00 0.00 C ATOM 306 O HIS E 11 3.084 -2.855 -0.169 1.00 0.00 O ATOM 307 CB HIS E 11 0.354 -4.314 -1.813 1.00 0.00 C ATOM 308 CG HIS E 11 -0.325 -3.019 -1.493 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.404 -2.890 -0.655 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.007 -1.755 -1.867 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.656 -1.603 -0.467 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.791 -0.892 -1.159 1.00 0.00 N ATOM 0 H HIS E 11 0.503 -4.231 0.809 1.00 0.00 H new ATOM 0 HA HIS E 11 2.023 -5.528 -1.283 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.644 -4.314 -2.864 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.355 -5.131 -1.678 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.928 -3.662 -0.243 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.761 -1.480 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.444 -1.202 0.154 1.00 0.00 H new ATOM 320 N ILE E 12 3.118 -3.351 -2.364 1.00 0.00 N ATOM 321 CA ILE E 12 4.206 -2.430 -2.665 1.00 0.00 C ATOM 322 C ILE E 12 3.652 -1.083 -3.111 1.00 0.00 C ATOM 323 O ILE E 12 2.723 -1.008 -3.920 1.00 0.00 O ATOM 324 CB ILE E 12 5.168 -3.061 -3.742 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.326 -2.074 -4.036 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.427 -3.494 -5.024 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.739 -2.642 -3.757 1.00 0.00 C ATOM 0 H ILE E 12 2.788 -3.890 -3.164 1.00 0.00 H new ATOM 0 HA ILE E 12 4.792 -2.256 -1.763 1.00 0.00 H new ATOM 0 HB ILE E 12 5.586 -3.981 -3.332 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.270 -1.769 -5.081 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.183 -1.176 -3.434 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.140 -3.921 -5.729 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.673 -4.240 -4.774 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.945 -2.627 -5.476 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.488 -1.885 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE E 12 7.818 -2.920 -2.706 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.907 -3.522 -4.378 1.00 0.00 H new ATOM 339 N ALA E 13 4.403 -0.043 -2.801 1.00 0.00 N ATOM 340 CA ALA E 13 4.057 1.321 -3.187 1.00 0.00 C ATOM 341 C ALA E 13 3.909 1.452 -4.689 1.00 0.00 C ATOM 342 O ALA E 13 2.938 2.021 -5.191 1.00 0.00 O ATOM 343 CB ALA E 13 5.188 2.222 -2.658 1.00 0.00 C ATOM 0 H ALA E 13 5.273 -0.116 -2.273 1.00 0.00 H new ATOM 0 HA ALA E 13 3.095 1.611 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.980 3.259 -2.920 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.252 2.127 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.135 1.918 -3.105 1.00 0.00 H new ATOM 349 N ARG E 14 4.916 0.967 -5.415 1.00 0.00 N ATOM 350 CA ARG E 14 5.003 1.221 -6.851 1.00 0.00 C ATOM 351 C ARG E 14 3.808 0.615 -7.572 1.00 0.00 C ATOM 352 O ARG E 14 3.478 0.983 -8.697 1.00 0.00 O ATOM 353 CB ARG E 14 6.308 0.671 -7.442 1.00 0.00 C ATOM 354 CG ARG E 14 6.667 1.224 -8.813 1.00 0.00 C ATOM 355 CD ARG E 14 6.204 0.325 -9.910 1.00 0.00 C ATOM 356 NE ARG E 14 5.139 0.927 -10.699 1.00 0.00 N ATOM 357 CZ ARG E 14 5.310 2.023 -11.441 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.519 2.525 -11.672 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.247 2.602 -12.001 1.00 0.00 N ATOM 0 H ARG E 14 5.676 0.401 -5.036 1.00 0.00 H new ATOM 0 HA ARG E 14 4.997 2.301 -6.995 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.124 0.889 -6.752 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.231 -0.414 -7.512 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.218 2.210 -8.937 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.747 1.355 -8.881 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.045 0.085 -10.560 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.852 -0.615 -9.484 1.00 0.00 H new ATOM 0 HE ARG E 14 4.217 0.490 -10.684 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.343 2.071 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.622 3.364 -12.243 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.317 2.207 -11.860 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.364 3.440 -12.570 1.00 0.00 H new ATOM 373 N ASN E 15 3.068 -0.210 -6.839 1.00 0.00 N ATOM 374 CA ASN E 15 2.020 -1.034 -7.470 1.00 0.00 C ATOM 375 C ASN E 15 0.670 -0.692 -6.873 1.00 0.00 C ATOM 376 O ASN E 15 -0.300 -1.447 -6.981 1.00 0.00 O ATOM 377 CB ASN E 15 2.462 -2.481 -7.506 1.00 0.00 C ATOM 378 CG ASN E 15 1.577 -3.518 -6.864 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.148 -4.486 -7.516 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.286 -3.341 -5.573 1.00 0.00 N ATOM 0 H ASN E 15 3.163 -0.332 -5.831 1.00 0.00 H new ATOM 0 HA ASN E 15 1.872 -0.807 -8.526 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.597 -2.761 -8.551 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.441 -2.541 -7.031 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.692 -4.013 -5.087 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.658 -2.534 -5.073 1.00 0.00 H new ATOM 387 N CYS E 16 0.602 0.441 -6.184 1.00 0.00 N ATOM 388 CA CYS E 16 -0.449 0.655 -5.173 1.00 0.00 C ATOM 389 C CYS E 16 -1.800 0.809 -5.861 1.00 0.00 C ATOM 390 O CYS E 16 -2.595 -0.143 -5.883 1.00 0.00 O ATOM 391 CB CYS E 16 -0.067 1.850 -4.309 1.00 0.00 C ATOM 392 SG CYS E 16 -1.133 2.198 -2.902 1.00 0.00 S ATOM 0 H CYS E 16 1.249 1.222 -6.298 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.539 -0.206 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.946 1.693 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS E 16 -0.041 2.735 -4.944 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.157 1.167 -2.110 1.00 0.00 H new ATOM 397 N ARG E 17 -2.191 2.057 -6.115 1.00 0.00 N ATOM 398 CA ARG E 17 -3.606 2.411 -6.248 1.00 0.00 C ATOM 399 C ARG E 17 -4.340 2.114 -4.946 1.00 0.00 C ATOM 400 O ARG E 17 -4.903 1.030 -4.769 1.00 0.00 O ATOM 401 CB ARG E 17 -4.268 1.677 -7.415 1.00 0.00 C ATOM 402 CG ARG E 17 -5.758 1.950 -7.583 1.00 0.00 C ATOM 403 CD ARG E 17 -6.573 0.737 -7.293 1.00 0.00 C ATOM 404 NE ARG E 17 -7.996 0.966 -7.516 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.884 1.038 -6.522 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.499 1.185 -5.258 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.187 1.048 -6.810 1.00 0.00 N ATOM 0 H ARG E 17 -1.549 2.841 -6.233 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.666 3.478 -6.460 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -3.757 1.955 -8.337 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.123 0.605 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.058 2.759 -6.916 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.955 2.286 -8.601 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.235 -0.085 -7.924 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.413 0.432 -6.259 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.327 1.076 -8.474 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.506 1.245 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.196 1.238 -4.515 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.495 1.001 -7.781 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.875 1.103 -6.059 1.00 0.00 H new ATOM 421 N ALA E 18 -4.111 2.975 -3.956 1.00 0.00 N ATOM 422 CA ALA E 18 -4.566 2.711 -2.596 1.00 0.00 C ATOM 423 C ALA E 18 -6.089 2.600 -2.558 1.00 0.00 C ATOM 424 O ALA E 18 -6.632 1.955 -1.651 1.00 0.00 O ATOM 425 CB ALA E 18 -4.073 3.803 -1.652 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.772 3.305 -3.314 1.00 0.00 O ATOM 0 H ALA E 18 -3.614 3.858 -4.071 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.149 1.761 -2.263 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.420 3.593 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.983 3.829 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.463 4.768 -1.977 1.00 0.00 H new