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 -179:sc= 0.392 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.72 F(o=-4.9,f=-0.6) USER MOD Set 1.3: E 6 CYS SG : rot -45:sc= 0.664 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.211 K(o=-0.6,f=-5.2) USER MOD Set 1.5: E 16 CYS SG : rot -142:sc= 0.282 USER MOD Single : E 2 LYS NZ :NH3+ -106:sc= -0.241 (180deg=-1.15) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN :FLIP amide:sc= -5.76! C(o=-8.7!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.930 -2.935 5.792 1.00 0.00 N ATOM 177 CA LYS E 2 3.805 -2.149 5.293 1.00 0.00 C ATOM 178 C LYS E 2 4.164 -1.505 3.951 1.00 0.00 C ATOM 179 O LYS E 2 5.196 -0.827 3.852 1.00 0.00 O ATOM 180 CB LYS E 2 3.400 -1.052 6.275 1.00 0.00 C ATOM 181 CG LYS E 2 4.564 -0.176 6.743 1.00 0.00 C ATOM 182 CD LYS E 2 4.183 0.773 7.863 1.00 0.00 C ATOM 183 CE LYS E 2 3.548 0.129 9.029 1.00 0.00 C ATOM 184 NZ LYS E 2 2.084 0.103 8.915 1.00 0.00 N ATOM 0 HA LYS E 2 2.964 -2.832 5.170 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.647 -0.418 5.806 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.932 -1.512 7.145 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.380 -0.816 7.079 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.939 0.401 5.898 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.079 1.296 8.197 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.503 1.527 7.466 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.922 -0.890 9.128 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.831 0.662 9.936 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.673 0.806 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 1.808 0.328 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 1.733 -0.844 9.165 1.00 0.00 H new ATOM 198 N CYS E 3 3.150 -1.367 3.103 1.00 0.00 N ATOM 199 CA CYS E 3 3.154 -0.361 2.035 1.00 0.00 C ATOM 200 C CYS E 3 3.272 1.035 2.644 1.00 0.00 C ATOM 201 O CYS E 3 2.412 1.442 3.434 1.00 0.00 O ATOM 202 CB CYS E 3 1.895 -0.505 1.186 1.00 0.00 C ATOM 203 SG CYS E 3 1.853 0.480 -0.328 1.00 0.00 S ATOM 0 H CYS E 3 2.307 -1.941 3.132 1.00 0.00 H new ATOM 0 HA CYS E 3 4.014 -0.514 1.383 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.778 -1.555 0.918 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.034 -0.235 1.797 1.00 0.00 H new ATOM 0 HG CYS E 3 0.729 0.275 -0.948 1.00 0.00 H new ATOM 208 N PHE E 4 4.038 1.881 1.946 1.00 0.00 N ATOM 209 CA PHE E 4 4.210 3.261 2.371 1.00 0.00 C ATOM 210 C PHE E 4 3.543 4.231 1.411 1.00 0.00 C ATOM 211 O PHE E 4 3.328 5.402 1.739 1.00 0.00 O ATOM 212 CB PHE E 4 5.698 3.671 2.550 1.00 0.00 C ATOM 213 CG PHE E 4 6.043 3.943 3.987 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.559 3.181 5.049 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.846 5.056 4.250 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.839 3.544 6.371 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.154 5.421 5.551 1.00 0.00 C ATOM 218 CZ PHE E 4 6.619 4.688 6.613 1.00 0.00 C ATOM 0 H PHE E 4 4.541 1.631 1.094 1.00 0.00 H new ATOM 0 HA PHE E 4 3.727 3.317 3.347 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.340 2.877 2.168 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.902 4.561 1.954 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.963 2.303 4.850 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.232 5.640 3.428 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.461 2.954 7.193 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.801 6.264 5.742 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.806 5.003 7.629 1.00 0.00 H new ATOM 228 N ASN E 5 3.112 3.714 0.266 1.00 0.00 N ATOM 229 CA ASN E 5 2.275 4.483 -0.651 1.00 0.00 C ATOM 230 C ASN E 5 0.960 4.857 0.023 1.00 0.00 C ATOM 231 O ASN E 5 0.605 6.031 0.118 1.00 0.00 O ATOM 232 CB ASN E 5 2.107 3.752 -1.983 1.00 0.00 C ATOM 233 CG ASN E 5 1.369 4.573 -3.025 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.128 4.945 -2.702 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.972 5.034 -4.008 1.00 0.00 N flip ATOM 0 H ASN E 5 3.327 2.768 -0.050 1.00 0.00 H new ATOM 0 HA ASN E 5 2.769 5.423 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.090 3.484 -2.370 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.567 2.821 -1.814 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.920 4.721 -4.218 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.519 5.726 -4.606 1.00 0.00 H new ATOM 242 N CYS E 6 0.377 3.870 0.706 1.00 0.00 N ATOM 243 CA CYS E 6 -0.904 4.073 1.369 1.00 0.00 C ATOM 244 C CYS E 6 -0.747 3.990 2.882 1.00 0.00 C ATOM 245 O CYS E 6 -1.514 4.593 3.633 1.00 0.00 O ATOM 246 CB CYS E 6 -1.961 3.102 0.853 1.00 0.00 C ATOM 247 SG CYS E 6 -1.503 1.356 0.958 1.00 0.00 S ATOM 0 H CYS E 6 0.769 2.934 0.812 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.254 5.077 1.128 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.881 3.256 1.416 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.179 3.344 -0.187 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.285 1.201 0.532 1.00 0.00 H new ATOM 252 N GLY E 7 0.096 3.053 3.313 1.00 0.00 N ATOM 253 CA GLY E 7 0.301 2.813 4.733 1.00 0.00 C ATOM 254 C GLY E 7 -0.474 1.582 5.186 1.00 0.00 C ATOM 255 O GLY E 7 -0.567 1.293 6.379 1.00 0.00 O ATOM 0 H GLY E 7 0.645 2.452 2.698 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.363 2.675 4.934 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.021 3.683 5.305 1.00 0.00 H new ATOM 259 N LYS E 8 -0.892 0.781 4.210 1.00 0.00 N ATOM 260 CA LYS E 8 -1.505 -0.509 4.497 1.00 0.00 C ATOM 261 C LYS E 8 -0.459 -1.619 4.440 1.00 0.00 C ATOM 262 O LYS E 8 0.730 -1.355 4.253 1.00 0.00 O ATOM 263 CB LYS E 8 -2.631 -0.836 3.514 1.00 0.00 C ATOM 264 CG LYS E 8 -3.814 0.131 3.582 1.00 0.00 C ATOM 265 CD LYS E 8 -5.103 -0.533 4.027 1.00 0.00 C ATOM 266 CE LYS E 8 -6.220 -0.416 3.072 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.451 0.061 3.716 1.00 0.00 N ATOM 0 H LYS E 8 -0.817 1.003 3.217 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.928 -0.446 5.499 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.228 -0.831 2.501 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.989 -1.847 3.710 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.574 0.941 4.270 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.964 0.581 2.601 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.907 -1.590 4.208 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.410 -0.098 4.978 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.941 0.269 2.271 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.405 -1.386 2.611 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.210 0.128 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.733 -0.606 4.463 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.283 0.999 4.134 1.00 0.00 H new ATOM 281 N GLU E 9 -0.876 -2.816 4.846 1.00 0.00 N ATOM 282 CA GLU E 9 0.057 -3.903 5.106 1.00 0.00 C ATOM 283 C GLU E 9 0.107 -4.856 3.913 1.00 0.00 C ATOM 284 O GLU E 9 -0.927 -5.378 3.488 1.00 0.00 O ATOM 285 CB GLU E 9 -0.417 -4.627 6.372 1.00 0.00 C ATOM 286 CG GLU E 9 -0.114 -5.975 6.694 1.00 0.00 C ATOM 287 CD GLU E 9 1.204 -6.515 6.223 1.00 0.00 C ATOM 288 OE1 GLU E 9 2.286 -6.114 6.620 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.068 -7.548 5.530 1.00 0.00 O ATOM 0 H GLU E 9 -1.855 -3.055 5.001 1.00 0.00 H new ATOM 0 HA GLU E 9 1.066 -3.519 5.253 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.060 -4.030 7.211 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.505 -4.556 6.370 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.154 -6.080 7.778 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.903 -6.605 6.284 1.00 0.00 H new ATOM 296 N GLY E 10 1.321 -5.273 3.560 1.00 0.00 N ATOM 297 CA GLY E 10 1.505 -6.458 2.727 1.00 0.00 C ATOM 298 C GLY E 10 1.189 -6.141 1.268 1.00 0.00 C ATOM 299 O GLY E 10 0.740 -7.018 0.522 1.00 0.00 O ATOM 0 H GLY E 10 2.187 -4.811 3.836 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.531 -6.815 2.814 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.858 -7.261 3.079 1.00 0.00 H new ATOM 303 N HIS E 11 1.677 -4.992 0.804 1.00 0.00 N ATOM 304 CA HIS E 11 1.904 -4.785 -0.630 1.00 0.00 C ATOM 305 C HIS E 11 2.839 -3.602 -0.846 1.00 0.00 C ATOM 306 O HIS E 11 3.483 -3.128 0.094 1.00 0.00 O ATOM 307 CB HIS E 11 0.612 -4.609 -1.450 1.00 0.00 C ATOM 308 CG HIS E 11 -0.123 -3.337 -1.170 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.202 -3.226 -0.331 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.123 -2.079 -1.625 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.515 -1.946 -0.192 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.713 -1.227 -0.949 1.00 0.00 N ATOM 0 H HIS E 11 1.922 -4.195 1.392 1.00 0.00 H new ATOM 0 HA HIS E 11 2.367 -5.700 -1.000 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.860 -4.646 -2.511 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.051 -5.451 -1.248 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.687 -4.005 0.115 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.844 -1.802 -2.380 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.300 -1.556 0.439 1.00 0.00 H new ATOM 320 N ILE E 12 3.068 -3.269 -2.113 1.00 0.00 N ATOM 321 CA ILE E 12 4.249 -2.474 -2.486 1.00 0.00 C ATOM 322 C ILE E 12 3.806 -1.162 -3.115 1.00 0.00 C ATOM 323 O ILE E 12 2.972 -1.124 -4.023 1.00 0.00 O ATOM 324 CB ILE E 12 5.177 -3.331 -3.417 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.355 -2.479 -3.948 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.401 -4.029 -4.558 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.589 -2.431 -3.014 1.00 0.00 C ATOM 0 H ILE E 12 2.465 -3.529 -2.894 1.00 0.00 H new ATOM 0 HA ILE E 12 4.836 -2.213 -1.606 1.00 0.00 H new ATOM 0 HB ILE E 12 5.591 -4.135 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.664 -2.873 -4.916 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.003 -1.461 -4.116 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.094 -4.607 -5.169 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.650 -4.695 -4.133 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.911 -3.278 -5.177 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.364 -1.812 -3.466 1.00 0.00 H new ATOM 0 HD12 ILE E 12 7.301 -2.007 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.972 -3.441 -2.865 1.00 0.00 H new ATOM 339 N ALA E 13 4.580 -0.122 -2.846 1.00 0.00 N ATOM 340 CA ALA E 13 4.152 1.247 -3.156 1.00 0.00 C ATOM 341 C ALA E 13 4.001 1.443 -4.648 1.00 0.00 C ATOM 342 O ALA E 13 3.100 2.140 -5.120 1.00 0.00 O ATOM 343 CB ALA E 13 5.233 2.173 -2.576 1.00 0.00 C ATOM 0 H ALA E 13 5.503 -0.191 -2.417 1.00 0.00 H new ATOM 0 HA ALA E 13 3.176 1.466 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.969 3.211 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.305 2.018 -1.499 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.193 1.947 -3.040 1.00 0.00 H new ATOM 349 N ARG E 14 4.900 0.821 -5.412 1.00 0.00 N ATOM 350 CA ARG E 14 5.024 1.131 -6.834 1.00 0.00 C ATOM 351 C ARG E 14 3.729 0.803 -7.565 1.00 0.00 C ATOM 352 O ARG E 14 3.545 1.162 -8.728 1.00 0.00 O ATOM 353 CB ARG E 14 6.194 0.376 -7.476 1.00 0.00 C ATOM 354 CG ARG E 14 6.444 0.717 -8.938 1.00 0.00 C ATOM 355 CD ARG E 14 6.247 -0.469 -9.821 1.00 0.00 C ATOM 356 NE ARG E 14 4.856 -0.633 -10.215 1.00 0.00 N ATOM 357 CZ ARG E 14 4.278 0.064 -11.196 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.963 0.949 -11.915 1.00 0.00 N ATOM 359 NH2 ARG E 14 2.953 -0.004 -11.345 1.00 0.00 N ATOM 0 H ARG E 14 5.546 0.108 -5.074 1.00 0.00 H new ATOM 0 HA ARG E 14 5.224 2.199 -6.921 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.100 0.586 -6.908 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.007 -0.695 -7.393 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.770 1.516 -9.246 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.460 1.094 -9.056 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.866 -0.364 -10.712 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.585 -1.366 -9.303 1.00 0.00 H new ATOM 0 HE ARG E 14 4.291 -1.319 -9.714 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.952 1.107 -11.722 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.499 1.470 -12.660 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.398 -0.582 -10.714 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.496 0.522 -12.090 1.00 0.00 H new ATOM 373 N ASN E 15 2.898 -0.019 -6.929 1.00 0.00 N ATOM 374 CA ASN E 15 1.808 -0.692 -7.622 1.00 0.00 C ATOM 375 C ASN E 15 0.466 -0.300 -6.991 1.00 0.00 C ATOM 376 O ASN E 15 -0.458 -1.119 -6.951 1.00 0.00 O ATOM 377 CB ASN E 15 2.022 -2.198 -7.715 1.00 0.00 C ATOM 378 CG ASN E 15 3.478 -2.615 -7.781 1.00 0.00 C ATOM 379 OD1 ASN E 15 4.231 -2.276 -6.732 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 3.914 -3.253 -8.751 1.00 0.00 N flip ATOM 0 H ASN E 15 2.961 -0.234 -5.934 1.00 0.00 H new ATOM 0 HA ASN E 15 1.791 -0.353 -8.658 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.558 -2.674 -6.851 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.508 -2.573 -8.600 1.00 0.00 H new ATOM 0 HD21 ASN E 15 3.295 -3.486 -9.528 1.00 0.00 H new ATOM 0 HD22 ASN E 15 4.891 -3.544 -8.772 1.00 0.00 H new ATOM 387 N CYS E 16 0.510 0.766 -6.202 1.00 0.00 N ATOM 388 CA CYS E 16 -0.533 1.034 -5.209 1.00 0.00 C ATOM 389 C CYS E 16 -1.740 1.673 -5.894 1.00 0.00 C ATOM 390 O CYS E 16 -1.663 2.811 -6.364 1.00 0.00 O ATOM 391 CB CYS E 16 0.025 1.897 -4.083 1.00 0.00 C ATOM 392 SG CYS E 16 -1.058 2.123 -2.658 1.00 0.00 S ATOM 0 H CYS E 16 1.255 1.462 -6.227 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.869 0.100 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.959 1.453 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.269 2.878 -4.490 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.950 3.342 -2.220 1.00 0.00 H new ATOM 397 N ARG E 17 -2.904 1.066 -5.673 1.00 0.00 N ATOM 398 CA ARG E 17 -4.177 1.731 -5.935 1.00 0.00 C ATOM 399 C ARG E 17 -4.375 2.892 -4.967 1.00 0.00 C ATOM 400 O ARG E 17 -4.916 3.936 -5.332 1.00 0.00 O ATOM 401 CB ARG E 17 -5.353 0.752 -5.824 1.00 0.00 C ATOM 402 CG ARG E 17 -6.725 1.373 -6.045 1.00 0.00 C ATOM 403 CD ARG E 17 -7.801 0.575 -5.389 1.00 0.00 C ATOM 404 NE ARG E 17 -8.668 1.401 -4.560 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.929 1.693 -4.887 1.00 0.00 C ATOM 406 NH1 ARG E 17 -10.411 1.430 -6.098 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.704 2.316 -3.999 1.00 0.00 N ATOM 0 H ARG E 17 -2.991 0.115 -5.313 1.00 0.00 H new ATOM 0 HA ARG E 17 -4.149 2.113 -6.955 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.211 -0.048 -6.550 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.333 0.293 -4.836 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.733 2.389 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.925 1.445 -7.114 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -8.398 0.076 -6.152 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.350 -0.206 -4.776 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.294 1.774 -3.688 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.814 0.996 -6.801 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -11.378 1.663 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.332 2.564 -3.082 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.669 2.545 -4.236 1.00 0.00 H new ATOM 421 N ALA E 18 -4.141 2.611 -3.687 1.00 0.00 N ATOM 422 CA ALA E 18 -4.488 3.544 -2.624 1.00 0.00 C ATOM 423 C ALA E 18 -5.995 3.794 -2.609 1.00 0.00 C ATOM 424 O ALA E 18 -6.690 3.276 -1.722 1.00 0.00 O ATOM 425 CB ALA E 18 -3.718 4.849 -2.791 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.472 4.683 -3.330 1.00 0.00 O ATOM 0 H ALA E 18 -3.712 1.744 -3.363 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.207 3.106 -1.666 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.988 5.536 -1.989 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.648 4.648 -2.751 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.967 5.298 -3.753 1.00 0.00 H new