USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=8 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= 0.559 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.06 F(o=-3!,f=-1.3) USER MOD Set 1.3: E 6 CYS SG : rot -48:sc= -0.0158 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.679 K(o=-1.3,f=-6.9) USER MOD Set 1.5: E 16 CYS SG : rot 62:sc= -0.0939 USER MOD Single : E 2 LYS NZ :NH3+ -126:sc= 1.21 (180deg=-0.115) USER MOD Single : E 8 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.291) USER MOD Single : E 15 ASN :FLIP amide:sc= -3.97! C(o=-6.9!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 4.921 -3.233 5.370 1.00 0.00 N ATOM 177 CA LYS E 2 3.778 -2.416 4.984 1.00 0.00 C ATOM 178 C LYS E 2 4.110 -1.582 3.748 1.00 0.00 C ATOM 179 O LYS E 2 5.152 -0.922 3.699 1.00 0.00 O ATOM 180 CB LYS E 2 3.328 -1.486 6.109 1.00 0.00 C ATOM 181 CG LYS E 2 4.457 -0.659 6.726 1.00 0.00 C ATOM 182 CD LYS E 2 4.073 -0.026 8.051 1.00 0.00 C ATOM 183 CE LYS E 2 5.031 0.975 8.557 1.00 0.00 C ATOM 184 NZ LYS E 2 4.561 2.350 8.339 1.00 0.00 N ATOM 0 HA LYS E 2 2.961 -3.102 4.762 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.566 -0.809 5.723 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.859 -2.081 6.892 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.328 -1.297 6.873 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.750 0.124 6.027 1.00 0.00 H new ATOM 0 HD2 LYS E 2 3.097 0.447 7.943 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.964 -0.814 8.796 1.00 0.00 H new ATOM 0 HE2 LYS E 2 5.195 0.813 9.622 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.993 0.838 8.062 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 5.290 2.889 7.829 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.686 2.333 7.777 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.374 2.802 9.257 1.00 0.00 H new ATOM 198 N CYS E 3 3.098 -1.387 2.909 1.00 0.00 N ATOM 199 CA CYS E 3 3.145 -0.347 1.878 1.00 0.00 C ATOM 200 C CYS E 3 3.270 1.025 2.530 1.00 0.00 C ATOM 201 O CYS E 3 2.473 1.384 3.403 1.00 0.00 O ATOM 202 CB CYS E 3 1.913 -0.448 0.984 1.00 0.00 C ATOM 203 SG CYS E 3 1.947 0.574 -0.505 1.00 0.00 S ATOM 0 H CYS E 3 2.236 -1.932 2.919 1.00 0.00 H new ATOM 0 HA CYS E 3 4.022 -0.491 1.247 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.786 -1.489 0.686 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.036 -0.175 1.571 1.00 0.00 H new ATOM 0 HG CYS E 3 0.835 0.421 -1.162 1.00 0.00 H new ATOM 208 N PHE E 4 3.990 1.915 1.833 1.00 0.00 N ATOM 209 CA PHE E 4 4.298 3.218 2.411 1.00 0.00 C ATOM 210 C PHE E 4 3.690 4.343 1.590 1.00 0.00 C ATOM 211 O PHE E 4 3.514 5.462 2.084 1.00 0.00 O ATOM 212 CB PHE E 4 5.820 3.476 2.577 1.00 0.00 C ATOM 213 CG PHE E 4 6.210 3.675 4.015 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.802 4.771 4.774 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.988 2.679 4.610 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.146 4.868 6.125 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.340 2.755 5.948 1.00 0.00 C ATOM 218 CZ PHE E 4 6.888 3.830 6.717 1.00 0.00 C ATOM 0 H PHE E 4 4.358 1.758 0.895 1.00 0.00 H new ATOM 0 HA PHE E 4 3.855 3.202 3.407 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.376 2.634 2.165 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.102 4.357 2.001 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.215 5.552 4.314 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.320 1.838 4.019 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.846 5.728 6.706 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.959 1.990 6.393 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.110 3.864 7.773 1.00 0.00 H new ATOM 228 N ASN E 5 3.222 4.008 0.392 1.00 0.00 N ATOM 229 CA ASN E 5 2.335 4.896 -0.355 1.00 0.00 C ATOM 230 C ASN E 5 1.041 5.119 0.419 1.00 0.00 C ATOM 231 O ASN E 5 0.592 6.248 0.597 1.00 0.00 O ATOM 232 CB ASN E 5 2.130 4.408 -1.787 1.00 0.00 C ATOM 233 CG ASN E 5 1.309 5.361 -2.635 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.956 4.920 -3.842 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.137 6.539 -2.276 1.00 0.00 N flip ATOM 0 H ASN E 5 3.440 3.132 -0.082 1.00 0.00 H new ATOM 0 HA ASN E 5 2.806 5.874 -0.457 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.103 4.262 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.637 3.436 -1.765 1.00 0.00 H new ATOM 0 HD21 ASN E 5 1.422 6.834 -1.342 1.00 0.00 H new ATOM 0 HD22 ASN E 5 0.711 7.210 -2.915 1.00 0.00 H new ATOM 242 N CYS E 6 0.431 4.013 0.844 1.00 0.00 N ATOM 243 CA CYS E 6 -0.882 4.073 1.468 1.00 0.00 C ATOM 244 C CYS E 6 -0.788 3.824 2.965 1.00 0.00 C ATOM 245 O CYS E 6 -1.552 4.376 3.756 1.00 0.00 O ATOM 246 CB CYS E 6 -1.883 3.153 0.784 1.00 0.00 C ATOM 247 SG CYS E 6 -1.430 1.406 0.745 1.00 0.00 S ATOM 0 H CYS E 6 0.824 3.075 0.767 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.265 5.085 1.335 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.844 3.250 1.289 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.025 3.497 -0.241 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.200 1.286 0.343 1.00 0.00 H new ATOM 252 N GLY E 7 0.120 2.926 3.341 1.00 0.00 N ATOM 253 CA GLY E 7 0.379 2.659 4.750 1.00 0.00 C ATOM 254 C GLY E 7 -0.015 1.229 5.102 1.00 0.00 C ATOM 255 O GLY E 7 0.413 0.688 6.124 1.00 0.00 O ATOM 0 H GLY E 7 0.684 2.376 2.693 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.435 2.816 4.968 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.182 3.360 5.368 1.00 0.00 H new ATOM 259 N LYS E 8 -0.994 0.709 4.367 1.00 0.00 N ATOM 260 CA LYS E 8 -1.644 -0.541 4.736 1.00 0.00 C ATOM 261 C LYS E 8 -0.725 -1.724 4.437 1.00 0.00 C ATOM 262 O LYS E 8 0.273 -1.579 3.728 1.00 0.00 O ATOM 263 CB LYS E 8 -2.966 -0.738 3.994 1.00 0.00 C ATOM 264 CG LYS E 8 -4.200 -0.648 4.893 1.00 0.00 C ATOM 265 CD LYS E 8 -5.467 -1.138 4.220 1.00 0.00 C ATOM 266 CE LYS E 8 -6.575 -1.450 5.142 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.632 -0.517 6.275 1.00 0.00 N ATOM 0 H LYS E 8 -1.353 1.135 3.513 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.853 -0.490 5.804 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -3.046 0.013 3.208 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.955 -1.712 3.505 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.027 -1.233 5.796 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.339 0.387 5.205 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.803 -0.379 3.513 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.232 -2.031 3.641 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -7.519 -1.416 4.598 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.459 -2.467 5.516 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.524 -0.653 6.792 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -5.831 -0.697 6.913 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.582 0.460 5.923 1.00 0.00 H new ATOM 281 N GLU E 9 -0.920 -2.802 5.193 1.00 0.00 N ATOM 282 CA GLU E 9 0.055 -3.885 5.248 1.00 0.00 C ATOM 283 C GLU E 9 -0.028 -4.738 3.985 1.00 0.00 C ATOM 284 O GLU E 9 -1.089 -5.280 3.662 1.00 0.00 O ATOM 285 CB GLU E 9 -0.253 -4.716 6.500 1.00 0.00 C ATOM 286 CG GLU E 9 0.305 -5.991 6.778 1.00 0.00 C ATOM 287 CD GLU E 9 1.798 -6.071 6.909 1.00 0.00 C ATOM 288 OE1 GLU E 9 2.422 -5.651 7.868 1.00 0.00 O ATOM 289 OE2 GLU E 9 2.318 -6.726 5.979 1.00 0.00 O ATOM 0 H GLU E 9 -1.745 -2.947 5.775 1.00 0.00 H new ATOM 0 HA GLU E 9 1.070 -3.492 5.302 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.000 -4.084 7.351 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.335 -4.851 6.514 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.136 -6.358 7.705 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.002 -6.674 5.986 1.00 0.00 H new ATOM 296 N GLY E 10 1.141 -5.072 3.443 1.00 0.00 N ATOM 297 CA GLY E 10 1.251 -6.153 2.470 1.00 0.00 C ATOM 298 C GLY E 10 1.984 -5.670 1.219 1.00 0.00 C ATOM 299 O GLY E 10 3.019 -6.230 0.847 1.00 0.00 O ATOM 0 H GLY E 10 2.024 -4.610 3.662 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.786 -6.995 2.911 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.257 -6.512 2.201 1.00 0.00 H new ATOM 303 N HIS E 11 1.299 -4.840 0.436 1.00 0.00 N ATOM 304 CA HIS E 11 1.646 -4.658 -0.974 1.00 0.00 C ATOM 305 C HIS E 11 2.649 -3.525 -1.131 1.00 0.00 C ATOM 306 O HIS E 11 3.184 -3.005 -0.151 1.00 0.00 O ATOM 307 CB HIS E 11 0.422 -4.415 -1.885 1.00 0.00 C ATOM 308 CG HIS E 11 -0.278 -3.118 -1.604 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.316 -2.974 -0.718 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.079 -1.857 -1.967 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.561 -1.684 -0.541 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.687 -0.985 -1.234 1.00 0.00 N ATOM 0 H HIS E 11 0.504 -4.284 0.751 1.00 0.00 H new ATOM 0 HA HIS E 11 2.093 -5.597 -1.301 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.744 -4.428 -2.926 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.284 -5.236 -1.760 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.819 -3.738 -0.267 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.828 -1.590 -2.698 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.349 -1.273 0.072 1.00 0.00 H new ATOM 320 N ILE E 12 2.957 -3.197 -2.384 1.00 0.00 N ATOM 321 CA ILE E 12 4.114 -2.343 -2.674 1.00 0.00 C ATOM 322 C ILE E 12 3.653 -0.981 -3.154 1.00 0.00 C ATOM 323 O ILE E 12 2.762 -0.856 -4.002 1.00 0.00 O ATOM 324 CB ILE E 12 5.066 -3.076 -3.689 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.519 -2.599 -3.480 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.594 -3.001 -5.153 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.951 -1.364 -4.302 1.00 0.00 C ATOM 0 H ILE E 12 2.434 -3.502 -3.205 1.00 0.00 H new ATOM 0 HA ILE E 12 4.692 -2.165 -1.767 1.00 0.00 H new ATOM 0 HB ILE E 12 5.028 -4.143 -3.469 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.658 -2.374 -2.423 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.190 -3.424 -3.721 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.302 -3.529 -5.791 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.611 -3.463 -5.242 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.534 -1.958 -5.463 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.989 -1.120 -4.074 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.855 -1.583 -5.365 1.00 0.00 H new ATOM 0 HD13 ILE E 12 6.315 -0.516 -4.047 1.00 0.00 H new ATOM 339 N ALA E 13 4.406 0.036 -2.782 1.00 0.00 N ATOM 340 CA ALA E 13 4.111 1.419 -3.143 1.00 0.00 C ATOM 341 C ALA E 13 3.978 1.587 -4.647 1.00 0.00 C ATOM 342 O ALA E 13 2.979 2.104 -5.149 1.00 0.00 O ATOM 343 CB ALA E 13 5.280 2.268 -2.607 1.00 0.00 C ATOM 0 H ALA E 13 5.248 -0.070 -2.216 1.00 0.00 H new ATOM 0 HA ALA E 13 3.159 1.731 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.110 3.317 -2.851 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.347 2.153 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.211 1.936 -3.065 1.00 0.00 H new ATOM 349 N ARG E 14 4.850 0.873 -5.374 1.00 0.00 N ATOM 350 CA ARG E 14 4.959 1.122 -6.818 1.00 0.00 C ATOM 351 C ARG E 14 3.708 0.632 -7.531 1.00 0.00 C ATOM 352 O ARG E 14 3.491 0.951 -8.706 1.00 0.00 O ATOM 353 CB ARG E 14 6.206 0.455 -7.403 1.00 0.00 C ATOM 354 CG ARG E 14 6.367 0.583 -8.911 1.00 0.00 C ATOM 355 CD ARG E 14 6.279 2.000 -9.361 1.00 0.00 C ATOM 356 NE ARG E 14 5.258 2.186 -10.385 1.00 0.00 N ATOM 357 CZ ARG E 14 5.096 3.333 -11.050 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.015 4.293 -11.011 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.034 3.481 -11.843 1.00 0.00 N ATOM 0 H ARG E 14 5.466 0.148 -5.006 1.00 0.00 H new ATOM 0 HA ARG E 14 5.054 2.197 -6.971 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.086 0.883 -6.923 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.186 -0.604 -7.145 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.329 0.166 -9.210 1.00 0.00 H new ATOM 0 HG3 ARG E 14 5.596 -0.005 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.056 2.638 -8.506 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.246 2.317 -9.752 1.00 0.00 H new ATOM 0 HE ARG E 14 4.639 1.405 -10.603 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.866 4.162 -10.465 1.00 0.00 H new ATOM 0 HH12 ARG E 14 5.869 5.160 -11.527 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.357 2.723 -11.936 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.898 4.352 -12.356 1.00 0.00 H new ATOM 373 N ASN E 15 3.144 -0.451 -6.976 1.00 0.00 N ATOM 374 CA ASN E 15 1.962 -1.063 -7.585 1.00 0.00 C ATOM 375 C ASN E 15 0.734 -0.800 -6.729 1.00 0.00 C ATOM 376 O ASN E 15 -0.175 -1.622 -6.627 1.00 0.00 O ATOM 377 CB ASN E 15 2.214 -2.489 -8.016 1.00 0.00 C ATOM 378 CG ASN E 15 1.778 -3.579 -7.068 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.677 -3.258 -5.783 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 1.493 -4.715 -7.496 1.00 0.00 N flip ATOM 0 H ASN E 15 3.479 -0.909 -6.128 1.00 0.00 H new ATOM 0 HA ASN E 15 1.734 -0.580 -8.535 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.711 -2.648 -8.970 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.283 -2.604 -8.196 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.584 -4.923 -8.490 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.169 -5.436 -6.852 1.00 0.00 H new ATOM 387 N CYS E 16 0.622 0.448 -6.271 1.00 0.00 N ATOM 388 CA CYS E 16 -0.395 0.783 -5.266 1.00 0.00 C ATOM 389 C CYS E 16 -1.703 1.146 -5.964 1.00 0.00 C ATOM 390 O CYS E 16 -1.695 1.780 -7.022 1.00 0.00 O ATOM 391 CB CYS E 16 0.118 1.910 -4.376 1.00 0.00 C ATOM 392 SG CYS E 16 -0.892 2.293 -2.933 1.00 0.00 S ATOM 0 H CYS E 16 1.207 1.229 -6.569 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.592 -0.077 -4.625 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.121 1.651 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.210 2.812 -4.981 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.948 1.254 -2.154 1.00 0.00 H new ATOM 397 N ARG E 17 -2.801 1.007 -5.223 1.00 0.00 N ATOM 398 CA ARG E 17 -4.064 1.635 -5.596 1.00 0.00 C ATOM 399 C ARG E 17 -4.429 2.720 -4.587 1.00 0.00 C ATOM 400 O ARG E 17 -5.121 3.684 -4.920 1.00 0.00 O ATOM 401 CB ARG E 17 -5.200 0.609 -5.688 1.00 0.00 C ATOM 402 CG ARG E 17 -6.514 1.161 -6.221 1.00 0.00 C ATOM 403 CD ARG E 17 -7.385 1.668 -5.122 1.00 0.00 C ATOM 404 NE ARG E 17 -7.934 0.588 -4.314 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.217 0.222 -4.359 1.00 0.00 C ATOM 406 NH1 ARG E 17 -10.036 0.675 -5.303 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.674 -0.661 -3.469 1.00 0.00 N ATOM 0 H ARG E 17 -2.840 0.464 -4.360 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.933 2.082 -6.582 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.879 -0.211 -6.330 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.373 0.189 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.311 1.967 -6.926 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -7.040 0.381 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.810 2.340 -4.485 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -8.201 2.252 -5.547 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.308 0.087 -3.683 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.688 1.317 -6.015 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -11.012 0.380 -5.316 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.045 -1.048 -2.765 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.652 -0.949 -3.492 1.00 0.00 H new ATOM 421 N ALA E 18 -4.160 2.430 -3.317 1.00 0.00 N ATOM 422 CA ALA E 18 -4.662 3.250 -2.223 1.00 0.00 C ATOM 423 C ALA E 18 -6.189 3.248 -2.217 1.00 0.00 C ATOM 424 O ALA E 18 -6.793 2.594 -1.352 1.00 0.00 O ATOM 425 CB ALA E 18 -4.118 4.671 -2.330 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.802 4.081 -2.901 1.00 0.00 O ATOM 0 H ALA E 18 -3.597 1.632 -3.022 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.317 2.826 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.503 5.271 -1.505 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.029 4.648 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.433 5.111 -3.276 1.00 0.00 H new