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 179:sc= 0.762 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -2.43! C(o=-6!,f=-1.7!) USER MOD Set 1.3: E 6 CYS SG : rot -47:sc= 0.446 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.349 K(o=-1.7,f=-5.2) USER MOD Set 1.5: E 16 CYS SG : rot -141:sc= -0.148 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= -1.5 F(o=-2.8,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.983 -3.068 5.574 1.00 0.00 N ATOM 177 CA LYS E 2 3.841 -2.271 5.154 1.00 0.00 C ATOM 178 C LYS E 2 4.130 -1.601 3.808 1.00 0.00 C ATOM 179 O LYS E 2 5.143 -0.903 3.672 1.00 0.00 O ATOM 180 CB LYS E 2 3.482 -1.194 6.177 1.00 0.00 C ATOM 181 CG LYS E 2 4.671 -0.349 6.635 1.00 0.00 C ATOM 182 CD LYS E 2 5.133 -0.683 8.042 1.00 0.00 C ATOM 183 CE LYS E 2 4.283 -0.137 9.117 1.00 0.00 C ATOM 184 NZ LYS E 2 3.758 -1.191 9.994 1.00 0.00 N ATOM 0 HA LYS E 2 2.995 -2.952 5.063 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.727 -0.536 5.747 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.031 -1.670 7.048 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.500 -0.494 5.943 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.399 0.705 6.589 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.177 -1.767 8.147 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.148 -0.309 8.175 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.860 0.573 9.709 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.453 0.415 8.677 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.166 -0.763 10.735 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.186 -1.855 9.434 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.549 -1.702 10.435 1.00 0.00 H new ATOM 198 N CYS E 3 3.083 -1.488 2.997 1.00 0.00 N ATOM 199 CA CYS E 3 3.033 -0.495 1.919 1.00 0.00 C ATOM 200 C CYS E 3 3.161 0.909 2.500 1.00 0.00 C ATOM 201 O CYS E 3 2.330 1.334 3.306 1.00 0.00 O ATOM 202 CB CYS E 3 1.739 -0.664 1.125 1.00 0.00 C ATOM 203 SG CYS E 3 1.632 0.292 -0.404 1.00 0.00 S ATOM 0 H CYS E 3 2.251 -2.074 3.063 1.00 0.00 H new ATOM 0 HA CYS E 3 3.868 -0.647 1.236 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.618 -1.720 0.882 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.902 -0.387 1.765 1.00 0.00 H new ATOM 0 HG CYS E 3 0.496 0.050 -0.989 1.00 0.00 H new ATOM 208 N PHE E 4 3.988 1.722 1.837 1.00 0.00 N ATOM 209 CA PHE E 4 4.213 3.087 2.282 1.00 0.00 C ATOM 210 C PHE E 4 3.710 4.102 1.267 1.00 0.00 C ATOM 211 O PHE E 4 3.642 5.301 1.560 1.00 0.00 O ATOM 212 CB PHE E 4 5.698 3.396 2.611 1.00 0.00 C ATOM 213 CG PHE E 4 5.919 3.599 4.086 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.927 2.551 5.005 1.00 0.00 C ATOM 215 CD2 PHE E 4 5.939 4.917 4.549 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.014 2.809 6.377 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.026 5.195 5.904 1.00 0.00 C ATOM 218 CZ PHE E 4 6.026 4.142 6.821 1.00 0.00 C ATOM 0 H PHE E 4 4.505 1.456 0.999 1.00 0.00 H new ATOM 0 HA PHE E 4 3.641 3.175 3.206 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.325 2.576 2.260 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.010 4.290 2.071 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.866 1.531 4.655 1.00 0.00 H new ATOM 0 HD2 PHE E 4 5.886 5.731 3.841 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.071 1.995 7.085 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.093 6.217 6.247 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.035 4.354 7.880 1.00 0.00 H new ATOM 228 N ASN E 5 3.147 3.605 0.171 1.00 0.00 N ATOM 229 CA ASN E 5 2.300 4.422 -0.695 1.00 0.00 C ATOM 230 C ASN E 5 1.030 4.827 0.042 1.00 0.00 C ATOM 231 O ASN E 5 0.622 5.987 0.018 1.00 0.00 O ATOM 232 CB ASN E 5 2.053 3.732 -2.036 1.00 0.00 C ATOM 233 CG ASN E 5 1.279 4.593 -3.018 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.059 4.970 -2.626 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.837 5.066 -4.019 1.00 0.00 N flip ATOM 0 H ASN E 5 3.261 2.640 -0.140 1.00 0.00 H new ATOM 0 HA ASN E 5 2.817 5.349 -0.943 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.011 3.459 -2.479 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.505 2.805 -1.865 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.770 4.748 -4.281 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.363 5.773 -4.581 1.00 0.00 H new ATOM 242 N CYS E 6 0.314 3.818 0.538 1.00 0.00 N ATOM 243 CA CYS E 6 -0.919 4.057 1.269 1.00 0.00 C ATOM 244 C CYS E 6 -0.669 4.028 2.774 1.00 0.00 C ATOM 245 O CYS E 6 -1.365 4.695 3.541 1.00 0.00 O ATOM 246 CB CYS E 6 -2.022 3.091 0.853 1.00 0.00 C ATOM 247 SG CYS E 6 -1.615 1.340 1.023 1.00 0.00 S ATOM 0 H CYS E 6 0.569 2.835 0.445 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.272 5.056 1.012 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.910 3.301 1.449 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.282 3.288 -0.187 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.438 1.117 0.519 1.00 0.00 H new ATOM 252 N GLY E 7 0.100 3.024 3.195 1.00 0.00 N ATOM 253 CA GLY E 7 0.305 2.761 4.610 1.00 0.00 C ATOM 254 C GLY E 7 -0.020 1.307 4.937 1.00 0.00 C ATOM 255 O GLY E 7 0.501 0.745 5.901 1.00 0.00 O ATOM 0 H GLY E 7 0.590 2.382 2.572 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.338 2.978 4.880 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.325 3.423 5.204 1.00 0.00 H new ATOM 259 N LYS E 8 -1.043 0.787 4.265 1.00 0.00 N ATOM 260 CA LYS E 8 -1.629 -0.495 4.639 1.00 0.00 C ATOM 261 C LYS E 8 -0.607 -1.615 4.461 1.00 0.00 C ATOM 262 O LYS E 8 0.526 -1.372 4.041 1.00 0.00 O ATOM 263 CB LYS E 8 -2.871 -0.817 3.807 1.00 0.00 C ATOM 264 CG LYS E 8 -4.149 -0.152 4.323 1.00 0.00 C ATOM 265 CD LYS E 8 -4.915 -1.018 5.303 1.00 0.00 C ATOM 266 CE LYS E 8 -6.372 -0.786 5.327 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.742 0.307 6.237 1.00 0.00 N ATOM 0 H LYS E 8 -1.482 1.233 3.460 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.925 -0.421 5.686 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.699 -0.503 2.778 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.016 -1.897 3.790 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.892 0.791 4.805 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.794 0.087 3.477 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.732 -2.065 5.061 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.518 -0.848 6.304 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.718 -0.552 4.320 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.879 -1.701 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.774 0.436 6.223 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.435 0.073 7.203 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.279 1.186 5.930 1.00 0.00 H new ATOM 281 N GLU E 9 -0.932 -2.777 5.023 1.00 0.00 N ATOM 282 CA GLU E 9 0.057 -3.830 5.223 1.00 0.00 C ATOM 283 C GLU E 9 0.093 -4.759 4.012 1.00 0.00 C ATOM 284 O GLU E 9 -0.922 -5.359 3.651 1.00 0.00 O ATOM 285 CB GLU E 9 -0.338 -4.593 6.495 1.00 0.00 C ATOM 286 CG GLU E 9 -1.425 -5.499 6.587 1.00 0.00 C ATOM 287 CD GLU E 9 -2.725 -5.074 5.971 1.00 0.00 C ATOM 288 OE1 GLU E 9 -3.396 -4.139 6.369 1.00 0.00 O ATOM 289 OE2 GLU E 9 -3.073 -5.826 5.035 1.00 0.00 O ATOM 0 H GLU E 9 -1.870 -3.012 5.347 1.00 0.00 H new ATOM 0 HA GLU E 9 1.056 -3.410 5.334 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.547 -5.153 6.797 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.512 -3.835 7.259 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.122 -6.438 6.123 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.603 -5.707 7.642 1.00 0.00 H new ATOM 296 N GLY E 10 1.308 -5.069 3.565 1.00 0.00 N ATOM 297 CA GLY E 10 1.527 -6.199 2.669 1.00 0.00 C ATOM 298 C GLY E 10 2.173 -5.730 1.368 1.00 0.00 C ATOM 299 O GLY E 10 3.221 -6.245 0.970 1.00 0.00 O ATOM 0 H GLY E 10 2.154 -4.554 3.809 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.166 -6.937 3.154 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.578 -6.690 2.455 1.00 0.00 H new ATOM 303 N HIS E 11 1.407 -4.968 0.589 1.00 0.00 N ATOM 304 CA HIS E 11 1.701 -4.795 -0.834 1.00 0.00 C ATOM 305 C HIS E 11 2.583 -3.569 -1.045 1.00 0.00 C ATOM 306 O HIS E 11 3.137 -3.020 -0.088 1.00 0.00 O ATOM 307 CB HIS E 11 0.438 -4.694 -1.718 1.00 0.00 C ATOM 308 CG HIS E 11 -0.385 -3.470 -1.434 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.405 -3.420 -0.519 1.00 0.00 N ATOM 310 CD2 HIS E 11 -0.150 -2.179 -1.796 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.750 -2.157 -0.315 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.959 -1.379 -1.024 1.00 0.00 N ATOM 0 H HIS E 11 0.583 -4.463 0.916 1.00 0.00 H new ATOM 0 HA HIS E 11 2.229 -5.696 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.735 -4.689 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.177 -5.581 -1.565 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.831 -4.228 -0.066 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.545 -1.844 -2.552 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.550 -1.821 0.328 1.00 0.00 H new ATOM 320 N ILE E 12 2.888 -3.289 -2.309 1.00 0.00 N ATOM 321 CA ILE E 12 4.030 -2.426 -2.641 1.00 0.00 C ATOM 322 C ILE E 12 3.528 -1.030 -3.001 1.00 0.00 C ATOM 323 O ILE E 12 2.637 -0.876 -3.845 1.00 0.00 O ATOM 324 CB ILE E 12 4.876 -3.093 -3.780 1.00 0.00 C ATOM 325 CG1 ILE E 12 5.987 -2.139 -4.279 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.000 -3.619 -4.943 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.221 -2.034 -3.352 1.00 0.00 C ATOM 0 H ILE E 12 2.371 -3.640 -3.115 1.00 0.00 H new ATOM 0 HA ILE E 12 4.691 -2.311 -1.782 1.00 0.00 H new ATOM 0 HB ILE E 12 5.359 -3.969 -3.347 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.317 -2.473 -5.263 1.00 0.00 H new ATOM 0 HG13 ILE E 12 5.561 -1.144 -4.406 1.00 0.00 H new ATOM 0 HG21 ILE E 12 4.637 -4.071 -5.703 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.302 -4.366 -4.564 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.443 -2.791 -5.382 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.944 -1.343 -3.786 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.911 -1.668 -2.373 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.679 -3.017 -3.243 1.00 0.00 H new ATOM 339 N ALA E 13 4.367 -0.054 -2.694 1.00 0.00 N ATOM 340 CA ALA E 13 4.119 1.339 -3.050 1.00 0.00 C ATOM 341 C ALA E 13 3.935 1.509 -4.544 1.00 0.00 C ATOM 342 O ALA E 13 2.940 2.069 -5.010 1.00 0.00 O ATOM 343 CB ALA E 13 5.332 2.141 -2.544 1.00 0.00 C ATOM 0 H ALA E 13 5.241 -0.203 -2.190 1.00 0.00 H new ATOM 0 HA ALA E 13 3.195 1.694 -2.593 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.198 3.195 -2.786 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.420 2.025 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.238 1.772 -3.024 1.00 0.00 H new ATOM 349 N ARG E 14 4.933 1.066 -5.308 1.00 0.00 N ATOM 350 CA ARG E 14 4.983 1.359 -6.737 1.00 0.00 C ATOM 351 C ARG E 14 3.773 0.765 -7.445 1.00 0.00 C ATOM 352 O ARG E 14 3.406 1.176 -8.544 1.00 0.00 O ATOM 353 CB ARG E 14 6.274 0.830 -7.377 1.00 0.00 C ATOM 354 CG ARG E 14 6.463 1.224 -8.835 1.00 0.00 C ATOM 355 CD ARG E 14 6.281 0.060 -9.749 1.00 0.00 C ATOM 356 NE ARG E 14 4.930 -0.015 -10.281 1.00 0.00 N ATOM 357 CZ ARG E 14 4.429 0.883 -11.134 1.00 0.00 C ATOM 358 NH1 ARG E 14 5.059 2.027 -11.386 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.222 0.675 -11.662 1.00 0.00 N ATOM 0 H ARG E 14 5.713 0.506 -4.963 1.00 0.00 H new ATOM 0 HA ARG E 14 4.969 2.443 -6.850 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.125 1.194 -6.802 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.282 -0.258 -7.304 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.750 2.006 -9.096 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.460 1.642 -8.973 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.991 0.133 -10.573 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.510 -0.861 -9.212 1.00 0.00 H new ATOM 0 HE ARG E 14 4.336 -0.791 -9.989 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.944 2.234 -10.924 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.657 2.697 -12.041 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.694 -0.161 -11.413 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.827 1.352 -12.315 1.00 0.00 H new ATOM 373 N ASN E 15 3.055 -0.082 -6.714 1.00 0.00 N ATOM 374 CA ASN E 15 1.955 -0.847 -7.324 1.00 0.00 C ATOM 375 C ASN E 15 0.634 -0.453 -6.700 1.00 0.00 C ATOM 376 O ASN E 15 -0.377 -1.150 -6.836 1.00 0.00 O ATOM 377 CB ASN E 15 2.322 -2.313 -7.400 1.00 0.00 C ATOM 378 CG ASN E 15 1.389 -3.320 -6.779 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.103 -3.156 -5.485 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 0.918 -4.255 -7.450 1.00 0.00 N flip ATOM 0 H ASN E 15 3.204 -0.259 -5.721 1.00 0.00 H new ATOM 0 HA ASN E 15 1.797 -0.592 -8.372 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.437 -2.572 -8.453 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.300 -2.435 -6.933 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.160 -4.347 -8.437 1.00 0.00 H new ATOM 0 HD22 ASN E 15 0.290 -4.930 -7.014 1.00 0.00 H new ATOM 387 N CYS E 16 0.624 0.679 -6.005 1.00 0.00 N ATOM 388 CA CYS E 16 -0.468 0.985 -5.070 1.00 0.00 C ATOM 389 C CYS E 16 -1.623 1.634 -5.825 1.00 0.00 C ATOM 390 O CYS E 16 -1.410 2.396 -6.770 1.00 0.00 O ATOM 391 CB CYS E 16 0.059 1.871 -3.944 1.00 0.00 C ATOM 392 SG CYS E 16 -1.075 2.126 -2.566 1.00 0.00 S ATOM 0 H CYS E 16 1.347 1.396 -6.065 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.848 0.069 -4.618 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.979 1.431 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.321 2.843 -4.362 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.996 3.359 -2.161 1.00 0.00 H new ATOM 397 N ARG E 17 -2.817 1.523 -5.247 1.00 0.00 N ATOM 398 CA ARG E 17 -3.939 2.371 -5.643 1.00 0.00 C ATOM 399 C ARG E 17 -4.287 3.341 -4.521 1.00 0.00 C ATOM 400 O ARG E 17 -4.797 4.435 -4.760 1.00 0.00 O ATOM 401 CB ARG E 17 -5.171 1.536 -6.012 1.00 0.00 C ATOM 402 CG ARG E 17 -6.389 2.349 -6.424 1.00 0.00 C ATOM 403 CD ARG E 17 -7.570 2.050 -5.562 1.00 0.00 C ATOM 404 NE ARG E 17 -8.760 1.757 -6.349 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.998 1.821 -5.853 1.00 0.00 C ATOM 406 NH1 ARG E 17 -10.242 2.354 -4.660 1.00 0.00 N ATOM 407 NH2 ARG E 17 -11.018 1.381 -6.590 1.00 0.00 N ATOM 0 H ARG E 17 -3.032 0.857 -4.505 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.635 2.933 -6.526 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.906 0.864 -6.828 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.439 0.912 -5.159 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.154 3.412 -6.364 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.634 2.135 -7.464 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.343 1.200 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.767 2.901 -4.910 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.642 1.490 -7.326 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.474 2.726 -4.101 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -11.197 2.391 -4.304 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.848 1.001 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.969 1.424 -6.223 1.00 0.00 H new ATOM 421 N ALA E 18 -4.174 2.849 -3.289 1.00 0.00 N ATOM 422 CA ALA E 18 -4.604 3.609 -2.123 1.00 0.00 C ATOM 423 C ALA E 18 -6.101 3.898 -2.199 1.00 0.00 C ATOM 424 O ALA E 18 -6.621 4.644 -1.356 1.00 0.00 O ATOM 425 CB ALA E 18 -3.802 4.900 -2.005 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.816 3.221 -2.952 1.00 0.00 O ATOM 0 H ALA E 18 -3.789 1.929 -3.075 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.420 3.014 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.135 5.457 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.743 4.662 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.953 5.505 -2.899 1.00 0.00 H new