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= 0.681 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.75! C(o=-3.9!,f=-0.68!) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= 0.77 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.263 K(o=-3.9,f=-5) USER MOD Set 1.5: E 16 CYS SG : rot 73:sc= -0.38 USER MOD Single : E 2 LYS NZ :NH3+ -107:sc= -0.205 (180deg=-1) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -8.15! C(o=-8.2!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.858 -2.955 5.846 1.00 0.00 N ATOM 177 CA LYS E 2 3.771 -2.098 5.384 1.00 0.00 C ATOM 178 C LYS E 2 4.133 -1.457 4.042 1.00 0.00 C ATOM 179 O LYS E 2 5.149 -0.758 3.946 1.00 0.00 O ATOM 180 CB LYS E 2 3.447 -0.995 6.390 1.00 0.00 C ATOM 181 CG LYS E 2 4.660 -0.177 6.832 1.00 0.00 C ATOM 182 CD LYS E 2 4.351 0.787 7.961 1.00 0.00 C ATOM 183 CE LYS E 2 3.707 0.175 9.139 1.00 0.00 C ATOM 184 NZ LYS E 2 2.241 0.231 9.061 1.00 0.00 N ATOM 0 HA LYS E 2 2.891 -2.731 5.271 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.710 -0.323 5.951 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.985 -1.444 7.269 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.452 -0.856 7.149 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.043 0.383 5.979 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.279 1.263 8.278 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.703 1.576 7.579 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.025 -0.864 9.226 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.041 0.688 10.041 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.885 0.941 9.732 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 1.954 0.492 8.096 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 1.845 -0.700 9.300 1.00 0.00 H new ATOM 198 N CYS E 3 3.132 -1.365 3.172 1.00 0.00 N ATOM 199 CA CYS E 3 3.131 -0.381 2.085 1.00 0.00 C ATOM 200 C CYS E 3 3.190 1.028 2.664 1.00 0.00 C ATOM 201 O CYS E 3 2.343 1.414 3.472 1.00 0.00 O ATOM 202 CB CYS E 3 1.902 -0.585 1.203 1.00 0.00 C ATOM 203 SG CYS E 3 1.874 0.367 -0.332 1.00 0.00 S ATOM 0 H CYS E 3 2.305 -1.962 3.196 1.00 0.00 H new ATOM 0 HA CYS E 3 4.013 -0.519 1.459 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.828 -1.644 0.954 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.015 -0.331 1.783 1.00 0.00 H new ATOM 0 HG CYS E 3 0.760 0.140 -0.963 1.00 0.00 H new ATOM 208 N PHE E 4 3.973 1.878 1.993 1.00 0.00 N ATOM 209 CA PHE E 4 4.114 3.263 2.417 1.00 0.00 C ATOM 210 C PHE E 4 3.410 4.211 1.460 1.00 0.00 C ATOM 211 O PHE E 4 3.128 5.363 1.797 1.00 0.00 O ATOM 212 CB PHE E 4 5.590 3.714 2.585 1.00 0.00 C ATOM 213 CG PHE E 4 5.859 4.286 3.946 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.338 3.745 5.122 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.736 5.371 4.022 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.593 4.352 6.357 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.026 5.969 5.238 1.00 0.00 C ATOM 218 CZ PHE E 4 6.425 5.485 6.401 1.00 0.00 C ATOM 0 H PHE E 4 4.511 1.629 1.163 1.00 0.00 H new ATOM 0 HA PHE E 4 3.642 3.308 3.399 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.249 2.863 2.414 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.828 4.459 1.826 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.733 2.851 5.079 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.194 5.749 3.120 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.157 3.956 7.263 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.711 6.802 5.285 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.600 5.985 7.342 1.00 0.00 H new ATOM 228 N ASN E 5 3.047 3.689 0.295 1.00 0.00 N ATOM 229 CA ASN E 5 2.245 4.446 -0.663 1.00 0.00 C ATOM 230 C ASN E 5 0.889 4.791 -0.056 1.00 0.00 C ATOM 231 O ASN E 5 0.511 5.960 0.028 1.00 0.00 O ATOM 232 CB ASN E 5 2.157 3.701 -1.998 1.00 0.00 C ATOM 233 CG ASN E 5 1.495 4.513 -3.093 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.160 4.947 -4.049 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.242 4.908 -2.850 1.00 0.00 N ATOM 0 H ASN E 5 3.293 2.747 -0.010 1.00 0.00 H new ATOM 0 HA ASN E 5 2.730 5.396 -0.885 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.161 3.422 -2.318 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.600 2.775 -1.854 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.205 5.592 -3.461 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.268 4.526 -2.054 1.00 0.00 H new ATOM 242 N CYS E 6 0.329 3.805 0.652 1.00 0.00 N ATOM 243 CA CYS E 6 -0.959 3.991 1.307 1.00 0.00 C ATOM 244 C CYS E 6 -0.805 3.945 2.821 1.00 0.00 C ATOM 245 O CYS E 6 -1.537 4.604 3.558 1.00 0.00 O ATOM 246 CB CYS E 6 -1.992 2.983 0.812 1.00 0.00 C ATOM 247 SG CYS E 6 -1.486 1.251 0.941 1.00 0.00 S ATOM 0 H CYS E 6 0.745 2.883 0.782 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.331 4.980 1.041 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.913 3.121 1.378 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.223 3.203 -0.230 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.274 1.118 0.490 1.00 0.00 H new ATOM 252 N GLY E 7 0.062 3.046 3.279 1.00 0.00 N ATOM 253 CA GLY E 7 0.312 2.892 4.706 1.00 0.00 C ATOM 254 C GLY E 7 -0.041 1.479 5.159 1.00 0.00 C ATOM 255 O GLY E 7 0.324 1.055 6.255 1.00 0.00 O ATOM 0 H GLY E 7 0.600 2.416 2.684 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.360 3.099 4.922 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.278 3.618 5.265 1.00 0.00 H new ATOM 259 N LYS E 8 -0.897 0.827 4.377 1.00 0.00 N ATOM 260 CA LYS E 8 -1.505 -0.430 4.799 1.00 0.00 C ATOM 261 C LYS E 8 -0.539 -1.587 4.572 1.00 0.00 C ATOM 262 O LYS E 8 0.593 -1.386 4.129 1.00 0.00 O ATOM 263 CB LYS E 8 -2.807 -0.710 4.046 1.00 0.00 C ATOM 264 CG LYS E 8 -4.066 -0.487 4.884 1.00 0.00 C ATOM 265 CD LYS E 8 -5.196 0.156 4.103 1.00 0.00 C ATOM 266 CE LYS E 8 -6.092 1.012 4.904 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.261 0.276 5.401 1.00 0.00 N ATOM 0 H LYS E 8 -1.184 1.147 3.452 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.733 -0.338 5.861 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.851 -0.070 3.165 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.796 -1.741 3.691 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.405 -1.444 5.280 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.819 0.143 5.739 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.769 0.754 3.298 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.789 -0.630 3.636 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.539 1.425 5.747 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.425 1.854 4.298 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.863 0.916 5.958 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.804 -0.097 4.596 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.945 -0.513 6.001 1.00 0.00 H new ATOM 281 N GLU E 9 -0.912 -2.754 5.094 1.00 0.00 N ATOM 282 CA GLU E 9 0.015 -3.873 5.203 1.00 0.00 C ATOM 283 C GLU E 9 -0.025 -4.719 3.932 1.00 0.00 C ATOM 284 O GLU E 9 -1.099 -5.147 3.502 1.00 0.00 O ATOM 285 CB GLU E 9 -0.401 -4.696 6.430 1.00 0.00 C ATOM 286 CG GLU E 9 -1.649 -5.355 6.570 1.00 0.00 C ATOM 287 CD GLU E 9 -1.623 -6.779 7.040 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.684 -7.537 6.867 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.732 -7.148 7.484 1.00 0.00 O ATOM 0 H GLU E 9 -1.849 -2.947 5.447 1.00 0.00 H new ATOM 0 HA GLU E 9 1.039 -3.519 5.321 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.362 -5.465 6.550 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.316 -4.026 7.286 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -2.258 -4.780 7.267 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -2.156 -5.327 5.606 1.00 0.00 H new ATOM 296 N GLY E 10 1.150 -5.186 3.518 1.00 0.00 N ATOM 297 CA GLY E 10 1.243 -6.303 2.583 1.00 0.00 C ATOM 298 C GLY E 10 2.022 -5.890 1.336 1.00 0.00 C ATOM 299 O GLY E 10 3.004 -6.543 0.970 1.00 0.00 O ATOM 0 H GLY E 10 2.050 -4.809 3.815 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.736 -7.148 3.064 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.243 -6.634 2.302 1.00 0.00 H new ATOM 303 N HIS E 11 1.408 -5.016 0.541 1.00 0.00 N ATOM 304 CA HIS E 11 1.805 -4.839 -0.854 1.00 0.00 C ATOM 305 C HIS E 11 2.758 -3.657 -0.984 1.00 0.00 C ATOM 306 O HIS E 11 3.245 -3.127 0.016 1.00 0.00 O ATOM 307 CB HIS E 11 0.609 -4.652 -1.816 1.00 0.00 C ATOM 308 CG HIS E 11 -0.176 -3.401 -1.531 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.225 -3.337 -0.648 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.147 -2.112 -1.818 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.526 -2.068 -0.419 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.685 -1.304 -1.083 1.00 0.00 N ATOM 0 H HIS E 11 0.635 -4.420 0.838 1.00 0.00 H new ATOM 0 HA HIS E 11 2.305 -5.762 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.975 -4.620 -2.842 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.052 -5.516 -1.740 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.698 -4.140 -0.234 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.917 -1.783 -2.500 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.331 -1.717 0.210 1.00 0.00 H new ATOM 320 N ILE E 12 3.180 -3.388 -2.219 1.00 0.00 N ATOM 321 CA ILE E 12 4.366 -2.564 -2.452 1.00 0.00 C ATOM 322 C ILE E 12 3.992 -1.292 -3.197 1.00 0.00 C ATOM 323 O ILE E 12 3.105 -1.266 -4.049 1.00 0.00 O ATOM 324 CB ILE E 12 5.459 -3.402 -3.215 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.808 -2.642 -3.181 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.030 -3.778 -4.649 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.941 -1.505 -4.221 1.00 0.00 C ATOM 0 H ILE E 12 2.723 -3.725 -3.067 1.00 0.00 H new ATOM 0 HA ILE E 12 4.791 -2.260 -1.496 1.00 0.00 H new ATOM 0 HB ILE E 12 5.583 -4.354 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.947 -2.222 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.615 -3.357 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.822 -4.355 -5.126 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.119 -4.375 -4.611 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.845 -2.870 -5.223 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.918 -1.032 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.839 -1.917 -5.225 1.00 0.00 H new ATOM 0 HD13 ILE E 12 6.160 -0.764 -4.052 1.00 0.00 H new ATOM 339 N ALA E 13 4.702 -0.218 -2.896 1.00 0.00 N ATOM 340 CA ALA E 13 4.193 1.139 -3.154 1.00 0.00 C ATOM 341 C ALA E 13 4.015 1.377 -4.636 1.00 0.00 C ATOM 342 O ALA E 13 3.070 2.038 -5.074 1.00 0.00 O ATOM 343 CB ALA E 13 5.222 2.102 -2.544 1.00 0.00 C ATOM 0 H ALA E 13 5.630 -0.248 -2.474 1.00 0.00 H new ATOM 0 HA ALA E 13 3.210 1.289 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.898 3.130 -2.704 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.309 1.912 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.191 1.949 -3.020 1.00 0.00 H new ATOM 349 N ARG E 14 4.925 0.812 -5.434 1.00 0.00 N ATOM 350 CA ARG E 14 5.020 1.186 -6.844 1.00 0.00 C ATOM 351 C ARG E 14 3.726 0.851 -7.574 1.00 0.00 C ATOM 352 O ARG E 14 3.545 1.211 -8.740 1.00 0.00 O ATOM 353 CB ARG E 14 6.204 0.498 -7.530 1.00 0.00 C ATOM 354 CG ARG E 14 6.489 0.984 -8.945 1.00 0.00 C ATOM 355 CD ARG E 14 5.865 0.096 -9.967 1.00 0.00 C ATOM 356 NE ARG E 14 5.430 0.835 -11.143 1.00 0.00 N ATOM 357 CZ ARG E 14 4.272 0.604 -11.765 1.00 0.00 C ATOM 358 NH1 ARG E 14 3.528 -0.459 -11.475 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.881 1.425 -12.740 1.00 0.00 N ATOM 0 H ARG E 14 5.596 0.105 -5.133 1.00 0.00 H new ATOM 0 HA ARG E 14 5.185 2.263 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.096 0.648 -6.922 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.016 -0.575 -7.560 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.111 1.999 -9.065 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.566 1.024 -9.106 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.580 -0.671 -10.265 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.011 -0.419 -9.526 1.00 0.00 H new ATOM 0 HE ARG E 14 6.040 1.565 -11.510 1.00 0.00 H new ATOM 0 HH11 ARG E 14 3.839 -1.120 -10.763 1.00 0.00 H new ATOM 0 HH12 ARG E 14 2.647 -0.613 -11.965 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.465 2.219 -13.003 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.998 1.259 -13.223 1.00 0.00 H new ATOM 373 N ASN E 15 2.906 0.012 -6.945 1.00 0.00 N ATOM 374 CA ASN E 15 1.806 -0.644 -7.644 1.00 0.00 C ATOM 375 C ASN E 15 0.476 -0.276 -6.978 1.00 0.00 C ATOM 376 O ASN E 15 -0.431 -1.112 -6.913 1.00 0.00 O ATOM 377 CB ASN E 15 2.027 -2.144 -7.789 1.00 0.00 C ATOM 378 CG ASN E 15 3.486 -2.543 -7.915 1.00 0.00 C ATOM 379 OD1 ASN E 15 3.950 -2.905 -9.007 1.00 0.00 O ATOM 380 ND2 ASN E 15 4.260 -2.251 -6.865 1.00 0.00 N ATOM 0 H ASN E 15 2.983 -0.228 -5.957 1.00 0.00 H new ATOM 0 HA ASN E 15 1.767 -0.275 -8.669 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.596 -2.650 -6.925 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.487 -2.497 -8.667 1.00 0.00 H new ATOM 0 HD21 ASN E 15 5.274 -2.322 -6.944 1.00 0.00 H new ATOM 0 HD22 ASN E 15 3.836 -1.957 -5.985 1.00 0.00 H new ATOM 387 N CYS E 16 0.523 0.790 -6.189 1.00 0.00 N ATOM 388 CA CYS E 16 -0.512 1.052 -5.185 1.00 0.00 C ATOM 389 C CYS E 16 -1.722 1.696 -5.852 1.00 0.00 C ATOM 390 O CYS E 16 -1.595 2.396 -6.857 1.00 0.00 O ATOM 391 CB CYS E 16 0.062 1.913 -4.063 1.00 0.00 C ATOM 392 SG CYS E 16 -0.999 2.118 -2.621 1.00 0.00 S ATOM 0 H CYS E 16 1.265 1.490 -6.221 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.846 0.117 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.006 1.474 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.291 2.899 -4.467 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.024 1.011 -1.940 1.00 0.00 H new ATOM 397 N ARG E 17 -2.862 1.606 -5.171 1.00 0.00 N ATOM 398 CA ARG E 17 -4.046 2.358 -5.568 1.00 0.00 C ATOM 399 C ARG E 17 -4.711 2.989 -4.352 1.00 0.00 C ATOM 400 O ARG E 17 -5.906 3.283 -4.357 1.00 0.00 O ATOM 401 CB ARG E 17 -5.054 1.471 -6.313 1.00 0.00 C ATOM 402 CG ARG E 17 -5.686 0.378 -5.462 1.00 0.00 C ATOM 403 CD ARG E 17 -7.142 0.231 -5.748 1.00 0.00 C ATOM 404 NE ARG E 17 -7.910 1.381 -5.293 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.718 1.348 -4.232 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.730 0.312 -3.399 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.498 2.399 -3.973 1.00 0.00 N ATOM 0 H ARG E 17 -2.989 1.022 -4.345 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.720 3.146 -6.247 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.845 2.103 -6.716 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.552 1.008 -7.162 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.180 -0.569 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.544 0.610 -4.407 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.289 0.099 -6.820 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.517 -0.670 -5.262 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.826 2.256 -5.811 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.112 -0.482 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.357 0.311 -2.595 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.472 3.216 -4.583 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.120 2.386 -3.165 1.00 0.00 H new ATOM 421 N ALA E 18 -3.954 3.063 -3.260 1.00 0.00 N ATOM 422 CA ALA E 18 -4.510 3.448 -1.971 1.00 0.00 C ATOM 423 C ALA E 18 -5.578 2.448 -1.532 1.00 0.00 C ATOM 424 O ALA E 18 -6.339 2.741 -0.597 1.00 0.00 O ATOM 425 CB ALA E 18 -5.078 4.861 -2.038 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.533 1.284 -1.954 1.00 0.00 O ATOM 0 H ALA E 18 -2.954 2.861 -3.245 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.712 3.439 -1.228 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.490 5.134 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.285 5.560 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.866 4.901 -2.790 1.00 0.00 H new