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 -180:sc= 0.413 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -0.949 F(o=-4.2!,f=-2.7) USER MOD Set 1.3: E 6 CYS SG : rot -48:sc= -0.495 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.696 K(o=-2.7,f=-8.4) USER MOD Set 1.5: E 16 CYS SG : rot 65:sc= -1.02 USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 8 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0551) USER MOD Single : E 15 ASN :FLIP amide:sc= -5.19! C(o=-8.7!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.992 -3.173 5.341 1.00 0.00 N ATOM 177 CA LYS E 2 3.837 -2.355 5.004 1.00 0.00 C ATOM 178 C LYS E 2 4.138 -1.470 3.798 1.00 0.00 C ATOM 179 O LYS E 2 5.160 -0.782 3.757 1.00 0.00 O ATOM 180 CB LYS E 2 3.386 -1.480 6.172 1.00 0.00 C ATOM 181 CG LYS E 2 4.508 -0.677 6.827 1.00 0.00 C ATOM 182 CD LYS E 2 4.712 -1.015 8.291 1.00 0.00 C ATOM 183 CE LYS E 2 3.495 -0.944 9.120 1.00 0.00 C ATOM 184 NZ LYS E 2 3.294 0.391 9.695 1.00 0.00 N ATOM 0 HA LYS E 2 3.026 -3.043 4.764 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.620 -0.790 5.819 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.921 -2.114 6.927 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.437 -0.857 6.287 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.286 0.386 6.734 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.124 -2.021 8.362 1.00 0.00 H new ATOM 0 HD3 LYS E 2 5.457 -0.335 8.705 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.629 -1.211 8.515 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.561 -1.678 9.923 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.427 0.395 10.270 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.108 0.637 10.294 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.204 1.089 8.929 1.00 0.00 H new ATOM 198 N CYS E 3 3.120 -1.291 2.963 1.00 0.00 N ATOM 199 CA CYS E 3 3.149 -0.268 1.918 1.00 0.00 C ATOM 200 C CYS E 3 3.294 1.116 2.541 1.00 0.00 C ATOM 201 O CYS E 3 2.531 1.483 3.442 1.00 0.00 O ATOM 202 CB CYS E 3 1.894 -0.379 1.057 1.00 0.00 C ATOM 203 SG CYS E 3 1.881 0.625 -0.445 1.00 0.00 S ATOM 0 H CYS E 3 2.262 -1.841 2.988 1.00 0.00 H new ATOM 0 HA CYS E 3 4.013 -0.425 1.272 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.761 -1.423 0.775 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.033 -0.101 1.665 1.00 0.00 H new ATOM 0 HG CYS E 3 0.763 0.439 -1.081 1.00 0.00 H new ATOM 208 N PHE E 4 3.961 2.005 1.790 1.00 0.00 N ATOM 209 CA PHE E 4 4.306 3.310 2.344 1.00 0.00 C ATOM 210 C PHE E 4 3.613 4.428 1.583 1.00 0.00 C ATOM 211 O PHE E 4 3.439 5.534 2.101 1.00 0.00 O ATOM 212 CB PHE E 4 5.832 3.583 2.371 1.00 0.00 C ATOM 213 CG PHE E 4 6.419 3.414 3.743 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.880 2.193 4.233 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.410 4.531 4.582 1.00 0.00 C ATOM 216 CE1 PHE E 4 7.390 2.096 5.532 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.901 4.455 5.876 1.00 0.00 C ATOM 218 CZ PHE E 4 7.413 3.243 6.344 1.00 0.00 C ATOM 0 H PHE E 4 4.262 1.847 0.828 1.00 0.00 H new ATOM 0 HA PHE E 4 3.957 3.289 3.376 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.332 2.906 1.679 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.023 4.597 2.019 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.843 1.315 3.605 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.015 5.467 4.217 1.00 0.00 H new ATOM 0 HE1 PHE E 4 7.761 1.153 5.906 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.888 5.325 6.516 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.830 3.187 7.339 1.00 0.00 H new ATOM 228 N ASN E 5 3.081 4.093 0.410 1.00 0.00 N ATOM 229 CA ASN E 5 2.122 4.963 -0.264 1.00 0.00 C ATOM 230 C ASN E 5 0.869 5.129 0.593 1.00 0.00 C ATOM 231 O ASN E 5 0.340 6.231 0.727 1.00 0.00 O ATOM 232 CB ASN E 5 1.844 4.494 -1.689 1.00 0.00 C ATOM 233 CG ASN E 5 0.934 5.430 -2.464 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.522 4.996 -3.655 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 0.744 6.595 -2.073 1.00 0.00 N flip ATOM 0 H ASN E 5 3.296 3.231 -0.091 1.00 0.00 H new ATOM 0 HA ASN E 5 2.555 5.957 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN E 5 2.790 4.394 -2.222 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.391 3.503 -1.656 1.00 0.00 H new ATOM 0 HD21 ASN E 5 1.076 6.885 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN E 5 0.256 7.261 -2.672 1.00 0.00 H new ATOM 242 N CYS E 6 0.284 3.992 0.968 1.00 0.00 N ATOM 243 CA CYS E 6 -1.022 3.990 1.607 1.00 0.00 C ATOM 244 C CYS E 6 -0.900 3.706 3.097 1.00 0.00 C ATOM 245 O CYS E 6 -1.690 4.189 3.907 1.00 0.00 O ATOM 246 CB CYS E 6 -1.998 3.056 0.907 1.00 0.00 C ATOM 247 SG CYS E 6 -1.513 1.321 0.840 1.00 0.00 S ATOM 0 H CYS E 6 0.695 3.067 0.839 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.444 4.990 1.507 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.962 3.125 1.411 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.145 3.412 -0.113 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.283 1.230 0.430 1.00 0.00 H new ATOM 252 N GLY E 7 0.214 3.072 3.465 1.00 0.00 N ATOM 253 CA GLY E 7 0.471 2.742 4.859 1.00 0.00 C ATOM 254 C GLY E 7 0.039 1.310 5.157 1.00 0.00 C ATOM 255 O GLY E 7 0.475 0.707 6.138 1.00 0.00 O ATOM 0 H GLY E 7 0.946 2.780 2.818 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.532 2.861 5.077 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.067 3.433 5.508 1.00 0.00 H new ATOM 259 N LYS E 8 -0.995 0.872 4.443 1.00 0.00 N ATOM 260 CA LYS E 8 -1.596 -0.430 4.693 1.00 0.00 C ATOM 261 C LYS E 8 -0.575 -1.541 4.454 1.00 0.00 C ATOM 262 O LYS E 8 0.569 -1.271 4.085 1.00 0.00 O ATOM 263 CB LYS E 8 -2.815 -0.677 3.801 1.00 0.00 C ATOM 264 CG LYS E 8 -4.112 -0.076 4.346 1.00 0.00 C ATOM 265 CD LYS E 8 -4.989 -1.091 5.054 1.00 0.00 C ATOM 266 CE LYS E 8 -6.056 -0.509 5.888 1.00 0.00 C ATOM 267 NZ LYS E 8 -5.528 0.102 7.114 1.00 0.00 N ATOM 0 H LYS E 8 -1.432 1.401 3.688 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.921 -0.437 5.733 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.620 -0.261 2.813 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.949 -1.751 3.674 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.869 0.730 5.038 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.673 0.368 3.524 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.445 -1.741 4.307 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.358 -1.720 5.682 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.596 0.243 5.312 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.774 -1.286 6.151 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -6.317 0.362 7.740 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -4.908 -0.577 7.601 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -4.984 0.955 6.871 1.00 0.00 H new ATOM 281 N GLU E 9 -0.917 -2.738 4.923 1.00 0.00 N ATOM 282 CA GLU E 9 0.058 -3.814 5.052 1.00 0.00 C ATOM 283 C GLU E 9 -0.012 -4.741 3.841 1.00 0.00 C ATOM 284 O GLU E 9 -1.089 -5.223 3.482 1.00 0.00 O ATOM 285 CB GLU E 9 -0.263 -4.570 6.348 1.00 0.00 C ATOM 286 CG GLU E 9 -1.239 -5.594 6.463 1.00 0.00 C ATOM 287 CD GLU E 9 -2.675 -5.165 6.538 1.00 0.00 C ATOM 288 OE1 GLU E 9 -3.362 -4.901 5.566 1.00 0.00 O ATOM 289 OE2 GLU E 9 -3.113 -5.184 7.709 1.00 0.00 O ATOM 0 H GLU E 9 -1.861 -2.986 5.219 1.00 0.00 H new ATOM 0 HA GLU E 9 1.072 -3.417 5.093 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.677 -5.011 6.680 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.536 -3.810 7.081 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.130 -6.263 5.609 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.013 -6.178 7.356 1.00 0.00 H new ATOM 296 N GLY E 10 1.160 -5.169 3.373 1.00 0.00 N ATOM 297 CA GLY E 10 1.248 -6.338 2.503 1.00 0.00 C ATOM 298 C GLY E 10 0.966 -5.946 1.053 1.00 0.00 C ATOM 299 O GLY E 10 0.405 -6.744 0.293 1.00 0.00 O ATOM 0 H GLY E 10 2.055 -4.726 3.581 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.240 -6.782 2.580 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.534 -7.095 2.827 1.00 0.00 H new ATOM 303 N HIS E 11 1.613 -4.872 0.605 1.00 0.00 N ATOM 304 CA HIS E 11 1.865 -4.673 -0.823 1.00 0.00 C ATOM 305 C HIS E 11 2.833 -3.516 -1.032 1.00 0.00 C ATOM 306 O HIS E 11 3.261 -2.867 -0.077 1.00 0.00 O ATOM 307 CB HIS E 11 0.587 -4.450 -1.660 1.00 0.00 C ATOM 308 CG HIS E 11 -0.124 -3.171 -1.350 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.198 -3.059 -0.503 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.140 -1.910 -1.784 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.546 -1.786 -0.406 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.692 -1.058 -1.102 1.00 0.00 N ATOM 0 H HIS E 11 1.971 -4.129 1.205 1.00 0.00 H new ATOM 0 HA HIS E 11 2.306 -5.603 -1.182 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.850 -4.461 -2.718 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.095 -5.283 -1.493 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.656 -3.835 -0.024 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.870 -1.630 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.389 -1.405 0.151 1.00 0.00 H new ATOM 320 N ILE E 12 3.304 -3.379 -2.268 1.00 0.00 N ATOM 321 CA ILE E 12 4.438 -2.503 -2.556 1.00 0.00 C ATOM 322 C ILE E 12 3.955 -1.224 -3.224 1.00 0.00 C ATOM 323 O ILE E 12 3.167 -1.238 -4.171 1.00 0.00 O ATOM 324 CB ILE E 12 5.500 -3.274 -3.426 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.684 -2.333 -3.761 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.886 -3.917 -4.689 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.072 -2.870 -3.335 1.00 0.00 C ATOM 0 H ILE E 12 2.922 -3.860 -3.082 1.00 0.00 H new ATOM 0 HA ILE E 12 4.928 -2.212 -1.627 1.00 0.00 H new ATOM 0 HB ILE E 12 5.877 -4.109 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.693 -2.150 -4.836 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.516 -1.372 -3.276 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.665 -4.434 -5.249 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.115 -4.630 -4.396 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.444 -3.141 -5.314 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.841 -2.148 -3.608 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.087 -3.025 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.267 -3.816 -3.840 1.00 0.00 H new ATOM 339 N ALA E 13 4.584 -0.125 -2.853 1.00 0.00 N ATOM 340 CA ALA E 13 4.114 1.208 -3.219 1.00 0.00 C ATOM 341 C ALA E 13 4.016 1.371 -4.721 1.00 0.00 C ATOM 342 O ALA E 13 3.058 1.942 -5.247 1.00 0.00 O ATOM 343 CB ALA E 13 5.130 2.201 -2.623 1.00 0.00 C ATOM 0 H ALA E 13 5.435 -0.125 -2.290 1.00 0.00 H new ATOM 0 HA ALA E 13 3.111 1.384 -2.831 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.828 3.220 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.164 2.081 -1.540 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.118 2.006 -3.041 1.00 0.00 H new ATOM 349 N ARG E 14 4.939 0.722 -5.436 1.00 0.00 N ATOM 350 CA ARG E 14 5.095 0.995 -6.865 1.00 0.00 C ATOM 351 C ARG E 14 3.826 0.628 -7.621 1.00 0.00 C ATOM 352 O ARG E 14 3.718 0.868 -8.827 1.00 0.00 O ATOM 353 CB ARG E 14 6.295 0.249 -7.454 1.00 0.00 C ATOM 354 CG ARG E 14 7.297 1.129 -8.191 1.00 0.00 C ATOM 355 CD ARG E 14 6.671 1.822 -9.354 1.00 0.00 C ATOM 356 NE ARG E 14 6.829 1.069 -10.590 1.00 0.00 N ATOM 357 CZ ARG E 14 6.687 1.614 -11.800 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.592 2.930 -11.964 1.00 0.00 N ATOM 359 NH2 ARG E 14 6.693 0.824 -12.874 1.00 0.00 N ATOM 0 H ARG E 14 5.576 0.020 -5.059 1.00 0.00 H new ATOM 0 HA ARG E 14 5.278 2.064 -6.976 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.813 -0.270 -6.648 1.00 0.00 H new ATOM 0 HB3 ARG E 14 5.929 -0.514 -8.141 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.706 1.869 -7.503 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.132 0.519 -8.537 1.00 0.00 H new ATOM 0 HD2 ARG E 14 5.610 1.975 -9.156 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.119 2.809 -9.471 1.00 0.00 H new ATOM 0 HE ARG E 14 7.059 0.077 -10.528 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.627 3.549 -11.154 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.484 3.321 -12.900 1.00 0.00 H new ATOM 0 HH21 ARG E 14 6.805 -0.184 -12.765 1.00 0.00 H new ATOM 0 HH22 ARG E 14 6.585 1.228 -13.805 1.00 0.00 H new ATOM 373 N ASN E 15 2.966 -0.149 -6.967 1.00 0.00 N ATOM 374 CA ASN E 15 1.913 -0.884 -7.667 1.00 0.00 C ATOM 375 C ASN E 15 0.562 -0.598 -6.998 1.00 0.00 C ATOM 376 O ASN E 15 -0.255 -1.511 -6.847 1.00 0.00 O ATOM 377 CB ASN E 15 2.236 -2.364 -7.799 1.00 0.00 C ATOM 378 CG ASN E 15 3.719 -2.664 -7.924 1.00 0.00 C ATOM 379 OD1 ASN E 15 4.482 -2.259 -6.905 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 4.193 -3.067 -8.998 1.00 0.00 N flip ATOM 0 H ASN E 15 2.976 -0.286 -5.956 1.00 0.00 H new ATOM 0 HA ASN E 15 1.848 -0.530 -8.696 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.841 -2.890 -6.930 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.721 -2.761 -8.673 1.00 0.00 H new ATOM 0 HD21 ASN E 15 3.572 -3.367 -9.749 1.00 0.00 H new ATOM 0 HD22 ASN E 15 5.204 -3.099 -9.129 1.00 0.00 H new ATOM 387 N CYS E 16 0.526 0.516 -6.277 1.00 0.00 N ATOM 388 CA CYS E 16 -0.509 0.753 -5.269 1.00 0.00 C ATOM 389 C CYS E 16 -1.828 1.100 -5.965 1.00 0.00 C ATOM 390 O CYS E 16 -1.857 1.971 -6.839 1.00 0.00 O ATOM 391 CB CYS E 16 -0.057 1.848 -4.308 1.00 0.00 C ATOM 392 SG CYS E 16 -1.112 2.133 -2.876 1.00 0.00 S ATOM 0 H CYS E 16 1.202 1.274 -6.370 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.672 -0.148 -4.678 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.943 1.601 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.024 2.781 -4.865 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.111 1.076 -2.119 1.00 0.00 H new ATOM 397 N ARG E 17 -2.926 0.692 -5.331 1.00 0.00 N ATOM 398 CA ARG E 17 -4.230 1.311 -5.572 1.00 0.00 C ATOM 399 C ARG E 17 -4.442 2.468 -4.600 1.00 0.00 C ATOM 400 O ARG E 17 -4.982 3.512 -4.969 1.00 0.00 O ATOM 401 CB ARG E 17 -5.366 0.292 -5.433 1.00 0.00 C ATOM 402 CG ARG E 17 -6.766 0.862 -5.600 1.00 0.00 C ATOM 403 CD ARG E 17 -6.936 1.540 -6.917 1.00 0.00 C ATOM 404 NE ARG E 17 -8.272 1.354 -7.462 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.386 1.688 -6.806 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.343 2.357 -5.658 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.568 1.326 -7.304 1.00 0.00 N ATOM 0 H ARG E 17 -2.940 -0.064 -4.647 1.00 0.00 H new ATOM 0 HA ARG E 17 -4.242 1.689 -6.594 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.220 -0.495 -6.173 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.296 -0.176 -4.451 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -7.498 0.060 -5.507 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.967 1.572 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.737 2.606 -6.804 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.201 1.151 -7.621 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.362 0.948 -8.393 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.444 2.627 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.209 2.600 -5.177 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.614 0.800 -8.177 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.426 1.575 -6.812 1.00 0.00 H new ATOM 421 N ALA E 18 -4.239 2.176 -3.318 1.00 0.00 N ATOM 422 CA ALA E 18 -4.614 3.098 -2.255 1.00 0.00 C ATOM 423 C ALA E 18 -6.121 3.344 -2.274 1.00 0.00 C ATOM 424 O ALA E 18 -6.580 4.270 -2.961 1.00 0.00 O ATOM 425 CB ALA E 18 -3.843 4.406 -2.391 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.838 2.792 -1.424 1.00 0.00 O ATOM 0 H ALA E 18 -3.816 1.307 -2.992 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.356 2.652 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.134 5.085 -1.589 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.773 4.206 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.070 4.863 -3.354 1.00 0.00 H new