USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=6 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= 0.622 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -0.403 F(o=-2.6,f=1.5) USER MOD Set 1.3: E 6 CYS SG : rot -46:sc= -0.16 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.0454 K(o=1.5,f=-2.6) USER MOD Set 1.5: E 16 CYS SG : rot -149:sc= 1.45 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 :FLIP amide:sc= -0.404 F(o=-1.4,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.117 -3.077 5.449 1.00 0.00 N ATOM 177 CA LYS E 2 4.061 -2.098 5.214 1.00 0.00 C ATOM 178 C LYS E 2 4.304 -1.358 3.899 1.00 0.00 C ATOM 179 O LYS E 2 5.326 -0.682 3.744 1.00 0.00 O ATOM 180 CB LYS E 2 3.972 -1.077 6.349 1.00 0.00 C ATOM 181 CG LYS E 2 5.308 -0.423 6.702 1.00 0.00 C ATOM 182 CD LYS E 2 5.502 -0.233 8.194 1.00 0.00 C ATOM 183 CE LYS E 2 5.650 1.170 8.623 1.00 0.00 C ATOM 184 NZ LYS E 2 4.527 1.613 9.459 1.00 0.00 N ATOM 0 HA LYS E 2 3.120 -2.647 5.165 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.261 -0.299 6.070 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.574 -1.569 7.236 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.120 -1.036 6.311 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.373 0.546 6.207 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.651 -0.670 8.716 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.386 -0.789 8.505 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.581 1.283 9.178 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.723 1.811 7.745 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.672 2.604 9.738 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.640 1.531 8.922 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.472 1.018 10.310 1.00 0.00 H new ATOM 198 N CYS E 3 3.242 -1.237 3.109 1.00 0.00 N ATOM 199 CA CYS E 3 3.182 -0.226 2.050 1.00 0.00 C ATOM 200 C CYS E 3 3.268 1.170 2.666 1.00 0.00 C ATOM 201 O CYS E 3 2.390 1.564 3.440 1.00 0.00 O ATOM 202 CB CYS E 3 1.910 -0.408 1.228 1.00 0.00 C ATOM 203 SG CYS E 3 1.817 0.575 -0.285 1.00 0.00 S ATOM 0 H CYS E 3 2.411 -1.824 3.179 1.00 0.00 H new ATOM 0 HA CYS E 3 4.029 -0.346 1.375 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.817 -1.461 0.963 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.054 -0.160 1.855 1.00 0.00 H new ATOM 0 HG CYS E 3 0.691 0.336 -0.889 1.00 0.00 H new ATOM 208 N PHE E 4 4.054 2.023 2.001 1.00 0.00 N ATOM 209 CA PHE E 4 4.192 3.406 2.424 1.00 0.00 C ATOM 210 C PHE E 4 3.525 4.361 1.449 1.00 0.00 C ATOM 211 O PHE E 4 3.266 5.523 1.778 1.00 0.00 O ATOM 212 CB PHE E 4 5.668 3.846 2.632 1.00 0.00 C ATOM 213 CG PHE E 4 5.865 4.574 3.930 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.597 4.006 5.175 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.271 5.910 3.858 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.803 4.737 6.349 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.477 6.654 5.009 1.00 0.00 C ATOM 218 CZ PHE E 4 6.270 6.060 6.256 1.00 0.00 C ATOM 0 H PHE E 4 4.598 1.775 1.174 1.00 0.00 H new ATOM 0 HA PHE E 4 3.690 3.455 3.390 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.314 2.968 2.608 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.973 4.489 1.807 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.227 2.993 5.233 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.426 6.368 2.892 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.606 4.292 7.313 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.795 7.684 4.942 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.470 6.622 7.156 1.00 0.00 H new ATOM 228 N ASN E 5 3.120 3.831 0.300 1.00 0.00 N ATOM 229 CA ASN E 5 2.304 4.588 -0.644 1.00 0.00 C ATOM 230 C ASN E 5 0.974 4.972 -0.001 1.00 0.00 C ATOM 231 O ASN E 5 0.642 6.151 0.112 1.00 0.00 O ATOM 232 CB ASN E 5 2.155 3.840 -1.969 1.00 0.00 C ATOM 233 CG ASN E 5 1.431 4.642 -3.032 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.160 4.951 -2.776 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 2.033 5.048 -4.039 1.00 0.00 N flip ATOM 0 H ASN E 5 3.343 2.882 -0.000 1.00 0.00 H new ATOM 0 HA ASN E 5 2.809 5.521 -0.892 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.144 3.569 -2.339 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.614 2.910 -1.794 1.00 0.00 H new ATOM 0 HD21 ASN E 5 3.006 4.785 -4.192 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.554 5.645 -4.713 1.00 0.00 H new ATOM 242 N CYS E 6 0.382 3.991 0.684 1.00 0.00 N ATOM 243 CA CYS E 6 -0.868 4.216 1.394 1.00 0.00 C ATOM 244 C CYS E 6 -0.647 4.163 2.902 1.00 0.00 C ATOM 245 O CYS E 6 -1.322 4.859 3.663 1.00 0.00 O ATOM 246 CB CYS E 6 -1.952 3.240 0.944 1.00 0.00 C ATOM 247 SG CYS E 6 -1.499 1.494 1.070 1.00 0.00 S ATOM 0 H CYS E 6 0.749 3.042 0.759 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.223 5.216 1.145 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.847 3.413 1.541 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.212 3.460 -0.091 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.309 1.318 0.577 1.00 0.00 H new ATOM 252 N GLY E 7 0.066 3.121 3.327 1.00 0.00 N ATOM 253 CA GLY E 7 0.277 2.872 4.745 1.00 0.00 C ATOM 254 C GLY E 7 -0.430 1.594 5.178 1.00 0.00 C ATOM 255 O GLY E 7 -0.568 1.312 6.366 1.00 0.00 O ATOM 0 H GLY E 7 0.505 2.439 2.708 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.344 2.790 4.950 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.096 3.715 5.327 1.00 0.00 H new ATOM 259 N LYS E 8 -0.671 0.723 4.197 1.00 0.00 N ATOM 260 CA LYS E 8 -1.351 -0.538 4.460 1.00 0.00 C ATOM 261 C LYS E 8 -0.396 -1.710 4.263 1.00 0.00 C ATOM 262 O LYS E 8 0.671 -1.563 3.666 1.00 0.00 O ATOM 263 CB LYS E 8 -2.566 -0.729 3.549 1.00 0.00 C ATOM 264 CG LYS E 8 -3.628 0.363 3.698 1.00 0.00 C ATOM 265 CD LYS E 8 -5.035 -0.188 3.826 1.00 0.00 C ATOM 266 CE LYS E 8 -5.394 -0.658 5.176 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.760 -0.270 5.551 1.00 0.00 N ATOM 0 H LYS E 8 -0.407 0.869 3.223 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.693 -0.506 5.494 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.230 -0.757 2.512 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.020 -1.696 3.763 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.399 0.966 4.577 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.581 1.027 2.835 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.742 0.586 3.526 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.151 -1.015 3.126 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.301 -1.743 5.218 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -4.690 -0.250 5.901 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -6.970 -0.621 6.507 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.843 0.767 5.537 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.435 -0.681 4.875 1.00 0.00 H new ATOM 281 N GLU E 9 -0.703 -2.815 4.936 1.00 0.00 N ATOM 282 CA GLU E 9 0.212 -3.946 5.000 1.00 0.00 C ATOM 283 C GLU E 9 -0.008 -4.876 3.810 1.00 0.00 C ATOM 284 O GLU E 9 -1.131 -5.305 3.544 1.00 0.00 O ATOM 285 CB GLU E 9 -0.046 -4.673 6.327 1.00 0.00 C ATOM 286 CG GLU E 9 0.618 -5.856 6.740 1.00 0.00 C ATOM 287 CD GLU E 9 -0.056 -6.690 7.788 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.097 -7.298 7.613 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.566 -6.681 8.871 1.00 0.00 O ATOM 0 H GLU E 9 -1.577 -2.950 5.444 1.00 0.00 H new ATOM 0 HA GLU E 9 1.248 -3.609 4.955 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.131 -3.938 7.112 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.111 -4.905 6.342 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.774 -6.480 5.860 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.604 -5.578 7.112 1.00 0.00 H new ATOM 296 N GLY E 10 1.100 -5.348 3.243 1.00 0.00 N ATOM 297 CA GLY E 10 1.056 -6.442 2.281 1.00 0.00 C ATOM 298 C GLY E 10 1.808 -6.063 1.010 1.00 0.00 C ATOM 299 O GLY E 10 2.679 -6.804 0.549 1.00 0.00 O ATOM 0 H GLY E 10 2.036 -4.990 3.434 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.497 -7.338 2.719 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.020 -6.682 2.041 1.00 0.00 H new ATOM 303 N HIS E 11 1.299 -5.039 0.329 1.00 0.00 N ATOM 304 CA HIS E 11 1.702 -4.764 -1.048 1.00 0.00 C ATOM 305 C HIS E 11 2.704 -3.618 -1.089 1.00 0.00 C ATOM 306 O HIS E 11 3.154 -3.128 -0.053 1.00 0.00 O ATOM 307 CB HIS E 11 0.512 -4.437 -1.984 1.00 0.00 C ATOM 308 CG HIS E 11 -0.224 -3.194 -1.571 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.260 -3.174 -0.673 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.098 -1.894 -1.797 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.538 -1.918 -0.355 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.729 -1.123 -1.021 1.00 0.00 N ATOM 0 H HIS E 11 0.610 -4.389 0.706 1.00 0.00 H new ATOM 0 HA HIS E 11 2.159 -5.682 -1.417 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.879 -4.316 -3.003 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.180 -5.279 -1.993 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.741 -3.996 -0.308 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.865 -1.533 -2.466 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.303 -1.599 0.337 1.00 0.00 H new ATOM 320 N ILE E 12 3.191 -3.332 -2.292 1.00 0.00 N ATOM 321 CA ILE E 12 4.236 -2.335 -2.477 1.00 0.00 C ATOM 322 C ILE E 12 3.625 -1.001 -2.897 1.00 0.00 C ATOM 323 O ILE E 12 2.724 -0.957 -3.743 1.00 0.00 O ATOM 324 CB ILE E 12 5.298 -2.850 -3.520 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.407 -1.780 -3.698 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.661 -3.256 -4.867 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.844 -2.351 -3.779 1.00 0.00 C ATOM 0 H ILE E 12 2.877 -3.778 -3.154 1.00 0.00 H new ATOM 0 HA ILE E 12 4.754 -2.174 -1.531 1.00 0.00 H new ATOM 0 HB ILE E 12 5.748 -3.762 -3.127 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.204 -1.212 -4.606 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.355 -1.079 -2.865 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.439 -3.603 -5.547 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.940 -4.056 -4.702 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.154 -2.396 -5.304 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.554 -1.533 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.072 -2.894 -2.862 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.919 -3.029 -4.629 1.00 0.00 H new ATOM 339 N ALA E 13 4.359 0.057 -2.607 1.00 0.00 N ATOM 340 CA ALA E 13 4.045 1.400 -3.083 1.00 0.00 C ATOM 341 C ALA E 13 3.936 1.448 -4.593 1.00 0.00 C ATOM 342 O ALA E 13 3.021 2.052 -5.155 1.00 0.00 O ATOM 343 CB ALA E 13 5.177 2.316 -2.584 1.00 0.00 C ATOM 0 H ALA E 13 5.199 0.013 -2.029 1.00 0.00 H new ATOM 0 HA ALA E 13 3.077 1.724 -2.701 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.990 3.338 -2.914 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.215 2.288 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.129 1.972 -2.989 1.00 0.00 H new ATOM 349 N ARG E 14 4.913 0.835 -5.265 1.00 0.00 N ATOM 350 CA ARG E 14 5.048 0.989 -6.710 1.00 0.00 C ATOM 351 C ARG E 14 3.811 0.457 -7.421 1.00 0.00 C ATOM 352 O ARG E 14 3.628 0.646 -8.621 1.00 0.00 O ATOM 353 CB ARG E 14 6.301 0.277 -7.237 1.00 0.00 C ATOM 354 CG ARG E 14 7.100 1.072 -8.260 1.00 0.00 C ATOM 355 CD ARG E 14 6.843 0.597 -9.650 1.00 0.00 C ATOM 356 NE ARG E 14 6.122 1.582 -10.442 1.00 0.00 N ATOM 357 CZ ARG E 14 6.715 2.383 -11.330 1.00 0.00 C ATOM 358 NH1 ARG E 14 8.040 2.469 -11.413 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.963 3.154 -12.115 1.00 0.00 N ATOM 0 H ARG E 14 5.615 0.233 -4.834 1.00 0.00 H new ATOM 0 HA ARG E 14 5.150 2.054 -6.918 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.950 0.040 -6.394 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.003 -0.671 -7.686 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.842 2.128 -8.183 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.164 0.987 -8.037 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.792 0.367 -10.135 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.270 -0.329 -9.616 1.00 0.00 H new ATOM 0 HE ARG E 14 5.114 1.664 -10.312 1.00 0.00 H new ATOM 0 HH11 ARG E 14 8.627 1.915 -10.789 1.00 0.00 H new ATOM 0 HH12 ARG E 14 8.469 3.089 -12.100 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.947 3.128 -12.033 1.00 0.00 H new ATOM 0 HH22 ARG E 14 6.404 3.771 -12.798 1.00 0.00 H new ATOM 373 N ASN E 15 2.967 -0.222 -6.650 1.00 0.00 N ATOM 374 CA ASN E 15 1.882 -1.018 -7.258 1.00 0.00 C ATOM 375 C ASN E 15 0.547 -0.599 -6.679 1.00 0.00 C ATOM 376 O ASN E 15 -0.455 -1.317 -6.777 1.00 0.00 O ATOM 377 CB ASN E 15 2.258 -2.484 -7.249 1.00 0.00 C ATOM 378 CG ASN E 15 1.333 -3.459 -6.569 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.146 -3.293 -5.257 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 0.771 -4.363 -7.212 1.00 0.00 N flip ATOM 0 H ASN E 15 3.002 -0.245 -5.631 1.00 0.00 H new ATOM 0 HA ASN E 15 1.747 -0.815 -8.320 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.373 -2.803 -8.285 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.237 -2.572 -6.778 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.940 -4.457 -8.214 1.00 0.00 H new ATOM 0 HD22 ASN E 15 0.141 -5.010 -6.738 1.00 0.00 H new ATOM 387 N CYS E 16 0.523 0.552 -6.018 1.00 0.00 N ATOM 388 CA CYS E 16 -0.540 0.847 -5.044 1.00 0.00 C ATOM 389 C CYS E 16 -1.784 1.336 -5.773 1.00 0.00 C ATOM 390 O CYS E 16 -1.708 2.207 -6.644 1.00 0.00 O ATOM 391 CB CYS E 16 -0.023 1.862 -4.027 1.00 0.00 C ATOM 392 SG CYS E 16 -1.094 2.162 -2.611 1.00 0.00 S ATOM 0 H CYS E 16 1.215 1.293 -6.131 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.820 -0.055 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.946 1.521 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.145 2.809 -4.539 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.943 3.388 -2.205 1.00 0.00 H new ATOM 397 N ARG E 17 -2.945 0.944 -5.251 1.00 0.00 N ATOM 398 CA ARG E 17 -4.207 1.559 -5.643 1.00 0.00 C ATOM 399 C ARG E 17 -4.833 2.291 -4.460 1.00 0.00 C ATOM 400 O ARG E 17 -6.042 2.517 -4.421 1.00 0.00 O ATOM 401 CB ARG E 17 -5.196 0.518 -6.189 1.00 0.00 C ATOM 402 CG ARG E 17 -5.996 0.978 -7.398 1.00 0.00 C ATOM 403 CD ARG E 17 -7.022 1.994 -7.029 1.00 0.00 C ATOM 404 NE ARG E 17 -8.026 1.455 -6.120 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.106 0.790 -6.538 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.225 0.380 -7.796 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.058 0.477 -5.658 1.00 0.00 N ATOM 0 H ARG E 17 -3.035 0.203 -4.556 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.990 2.273 -6.437 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.644 -0.383 -6.456 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.889 0.243 -5.394 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.320 1.398 -8.143 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.484 0.119 -7.859 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.533 2.849 -6.562 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.510 2.360 -7.932 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.898 1.592 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.481 0.571 -8.467 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.060 -0.126 -8.091 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.956 0.745 -4.679 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.888 -0.031 -5.964 1.00 0.00 H new ATOM 421 N ALA E 18 -4.043 2.413 -3.394 1.00 0.00 N ATOM 422 CA ALA E 18 -4.536 2.961 -2.139 1.00 0.00 C ATOM 423 C ALA E 18 -5.663 2.093 -1.585 1.00 0.00 C ATOM 424 O ALA E 18 -5.427 1.307 -0.656 1.00 0.00 O ATOM 425 CB ALA E 18 -4.999 4.401 -2.334 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.834 2.327 -1.918 1.00 0.00 O ATOM 0 H ALA E 18 -3.061 2.139 -3.378 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.723 2.962 -1.413 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.365 4.797 -1.387 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.163 5.008 -2.682 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.800 4.429 -3.073 1.00 0.00 H new