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 177:sc= 0.554 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.57! C(o=-5!,f=-2.3!) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.734 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.399 X(o=-5,f=-5) USER MOD Set 1.5: E 16 CYS SG : rot 120:sc= -1.35 USER MOD Single : E 2 LYS NZ :NH3+ 148:sc= -1.94! (180deg=-3.99!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.811 -2.394 6.151 1.00 0.00 N ATOM 177 CA LYS E 2 4.695 -1.510 5.829 1.00 0.00 C ATOM 178 C LYS E 2 4.854 -0.951 4.415 1.00 0.00 C ATOM 179 O LYS E 2 5.838 -0.263 4.125 1.00 0.00 O ATOM 180 CB LYS E 2 4.591 -0.345 6.813 1.00 0.00 C ATOM 181 CG LYS E 2 5.888 0.447 6.979 1.00 0.00 C ATOM 182 CD LYS E 2 6.175 0.825 8.420 1.00 0.00 C ATOM 183 CE LYS E 2 5.111 1.610 9.076 1.00 0.00 C ATOM 184 NZ LYS E 2 3.980 0.769 9.489 1.00 0.00 N ATOM 0 HA LYS E 2 3.784 -2.104 5.898 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.805 0.331 6.477 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.286 -0.731 7.786 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.719 -0.143 6.592 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.833 1.353 6.376 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.341 -0.087 8.994 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.102 1.397 8.453 1.00 0.00 H new ATOM 0 HE2 LYS E 2 5.522 2.119 9.948 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.758 2.383 8.393 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.552 1.162 10.352 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.270 0.745 8.730 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.316 -0.197 9.679 1.00 0.00 H new ATOM 198 N CYS E 3 3.760 -0.987 3.661 1.00 0.00 N ATOM 199 CA CYS E 3 3.604 -0.112 2.493 1.00 0.00 C ATOM 200 C CYS E 3 3.613 1.346 2.944 1.00 0.00 C ATOM 201 O CYS E 3 2.725 1.761 3.703 1.00 0.00 O ATOM 202 CB CYS E 3 2.314 -0.462 1.755 1.00 0.00 C ATOM 203 SG CYS E 3 2.114 0.320 0.136 1.00 0.00 S ATOM 0 H CYS E 3 2.969 -1.608 3.832 1.00 0.00 H new ATOM 0 HA CYS E 3 4.435 -0.259 1.803 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.271 -1.543 1.626 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.468 -0.182 2.383 1.00 0.00 H new ATOM 0 HG CYS E 3 1.013 -0.097 -0.414 1.00 0.00 H new ATOM 208 N PHE E 4 4.252 2.181 2.110 1.00 0.00 N ATOM 209 CA PHE E 4 4.382 3.593 2.450 1.00 0.00 C ATOM 210 C PHE E 4 3.691 4.472 1.421 1.00 0.00 C ATOM 211 O PHE E 4 3.233 5.577 1.751 1.00 0.00 O ATOM 212 CB PHE E 4 5.850 4.056 2.623 1.00 0.00 C ATOM 213 CG PHE E 4 6.213 4.286 4.062 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.045 5.511 4.708 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.760 3.210 4.764 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.430 5.670 6.043 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.146 3.345 6.088 1.00 0.00 C ATOM 218 CZ PHE E 4 6.964 4.569 6.735 1.00 0.00 C ATOM 0 H PHE E 4 4.673 1.908 1.222 1.00 0.00 H new ATOM 0 HA PHE E 4 3.893 3.703 3.418 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.517 3.306 2.199 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.006 4.976 2.060 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.614 6.344 4.172 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.884 2.259 4.268 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.319 6.625 6.535 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.584 2.510 6.615 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.236 4.671 7.775 1.00 0.00 H new ATOM 228 N ASN E 5 3.349 3.879 0.281 1.00 0.00 N ATOM 229 CA ASN E 5 2.442 4.501 -0.674 1.00 0.00 C ATOM 230 C ASN E 5 1.089 4.782 -0.021 1.00 0.00 C ATOM 231 O ASN E 5 0.643 5.928 0.024 1.00 0.00 O ATOM 232 CB ASN E 5 2.325 3.653 -1.948 1.00 0.00 C ATOM 233 CG ASN E 5 1.515 4.331 -3.035 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.067 4.765 -4.059 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.228 4.554 -2.760 1.00 0.00 N ATOM 0 H ASN E 5 3.690 2.961 -0.004 1.00 0.00 H new ATOM 0 HA ASN E 5 2.852 5.464 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.324 3.437 -2.327 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.864 2.697 -1.701 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.344 5.101 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.184 4.178 -1.906 1.00 0.00 H new ATOM 242 N CYS E 6 0.615 3.788 0.738 1.00 0.00 N ATOM 243 CA CYS E 6 -0.620 3.949 1.482 1.00 0.00 C ATOM 244 C CYS E 6 -0.367 4.054 2.977 1.00 0.00 C ATOM 245 O CYS E 6 -0.910 4.933 3.651 1.00 0.00 O ATOM 246 CB CYS E 6 -1.666 2.907 1.128 1.00 0.00 C ATOM 247 SG CYS E 6 -1.218 1.192 1.466 1.00 0.00 S ATOM 0 H CYS E 6 1.066 2.880 0.847 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.050 4.901 1.171 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.580 3.138 1.675 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.898 2.999 0.067 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.040 0.946 0.974 1.00 0.00 H new ATOM 252 N GLY E 7 0.294 3.036 3.523 1.00 0.00 N ATOM 253 CA GLY E 7 0.460 2.917 4.962 1.00 0.00 C ATOM 254 C GLY E 7 -0.304 1.716 5.502 1.00 0.00 C ATOM 255 O GLY E 7 -0.392 1.513 6.714 1.00 0.00 O ATOM 0 H GLY E 7 0.723 2.282 2.986 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.518 2.817 5.203 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.107 3.826 5.449 1.00 0.00 H new ATOM 259 N LYS E 8 -0.758 0.862 4.588 1.00 0.00 N ATOM 260 CA LYS E 8 -1.283 -0.446 4.971 1.00 0.00 C ATOM 261 C LYS E 8 -0.140 -1.445 5.130 1.00 0.00 C ATOM 262 O LYS E 8 1.031 -1.093 4.973 1.00 0.00 O ATOM 263 CB LYS E 8 -2.277 -0.982 3.942 1.00 0.00 C ATOM 264 CG LYS E 8 -3.529 -0.120 3.779 1.00 0.00 C ATOM 265 CD LYS E 8 -4.814 -0.877 4.054 1.00 0.00 C ATOM 266 CE LYS E 8 -6.030 -0.042 4.080 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.879 -0.266 2.903 1.00 0.00 N ATOM 0 H LYS E 8 -0.773 1.050 3.586 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.805 -0.321 5.920 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.777 -1.064 2.977 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.577 -1.989 4.232 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.466 0.733 4.454 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.559 0.278 2.765 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.935 -1.647 3.293 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.720 -1.388 5.012 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.599 -0.259 4.984 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.746 1.009 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.722 0.341 2.962 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.345 -0.034 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.172 -1.263 2.871 1.00 0.00 H new ATOM 281 N GLU E 9 -0.473 -2.597 5.705 1.00 0.00 N ATOM 282 CA GLU E 9 0.531 -3.574 6.096 1.00 0.00 C ATOM 283 C GLU E 9 0.661 -4.661 5.030 1.00 0.00 C ATOM 284 O GLU E 9 -0.263 -5.454 4.831 1.00 0.00 O ATOM 285 CB GLU E 9 0.100 -4.171 7.443 1.00 0.00 C ATOM 286 CG GLU E 9 0.648 -5.350 8.012 1.00 0.00 C ATOM 287 CD GLU E 9 0.422 -6.636 7.275 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.664 -7.177 7.161 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.476 -7.088 6.780 1.00 0.00 O ATOM 0 H GLU E 9 -1.433 -2.875 5.910 1.00 0.00 H new ATOM 0 HA GLU E 9 1.508 -3.101 6.194 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.245 -3.383 8.182 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.974 -4.343 7.367 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.723 -5.206 8.118 1.00 0.00 H new ATOM 0 HG3 GLU E 9 0.241 -5.461 9.017 1.00 0.00 H new ATOM 296 N GLY E 10 1.888 -4.852 4.552 1.00 0.00 N ATOM 297 CA GLY E 10 2.245 -6.074 3.838 1.00 0.00 C ATOM 298 C GLY E 10 1.998 -5.906 2.341 1.00 0.00 C ATOM 299 O GLY E 10 1.574 -6.851 1.669 1.00 0.00 O ATOM 0 H GLY E 10 2.649 -4.179 4.646 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.293 -6.314 4.016 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.658 -6.910 4.219 1.00 0.00 H new ATOM 303 N HIS E 11 2.517 -4.811 1.787 1.00 0.00 N ATOM 304 CA HIS E 11 2.774 -4.736 0.348 1.00 0.00 C ATOM 305 C HIS E 11 3.502 -3.436 0.010 1.00 0.00 C ATOM 306 O HIS E 11 3.991 -2.747 0.914 1.00 0.00 O ATOM 307 CB HIS E 11 1.511 -4.876 -0.524 1.00 0.00 C ATOM 308 CG HIS E 11 0.550 -3.733 -0.378 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.462 -3.684 0.545 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.617 -2.485 -0.918 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.957 -2.455 0.588 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.274 -1.691 -0.239 1.00 0.00 N ATOM 0 H HIS E 11 2.766 -3.970 2.307 1.00 0.00 H new ATOM 0 HA HIS E 11 3.402 -5.595 0.110 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.809 -4.958 -1.569 1.00 0.00 H new ATOM 0 HB3 HIS E 11 1.001 -5.804 -0.264 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.784 -4.470 1.110 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.255 -2.176 -1.733 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.785 -2.133 1.201 1.00 0.00 H new ATOM 320 N ILE E 12 3.923 -3.344 -1.250 1.00 0.00 N ATOM 321 CA ILE E 12 4.894 -2.341 -1.673 1.00 0.00 C ATOM 322 C ILE E 12 4.150 -1.076 -2.126 1.00 0.00 C ATOM 323 O ILE E 12 3.288 -1.190 -3.019 1.00 0.00 O ATOM 324 CB ILE E 12 5.777 -2.922 -2.845 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.916 -1.926 -3.174 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.934 -3.273 -4.093 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.343 -2.480 -2.949 1.00 0.00 C ATOM 0 H ILE E 12 3.603 -3.958 -1.999 1.00 0.00 H new ATOM 0 HA ILE E 12 5.550 -2.083 -0.842 1.00 0.00 H new ATOM 0 HB ILE E 12 6.219 -3.862 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.821 -1.617 -4.215 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.787 -1.033 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.585 -3.669 -4.872 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.187 -4.022 -3.829 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.434 -2.376 -4.459 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.075 -1.714 -3.205 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.463 -2.762 -1.903 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.497 -3.355 -3.580 1.00 0.00 H new ATOM 339 N ALA E 13 4.853 0.033 -1.989 1.00 0.00 N ATOM 340 CA ALA E 13 4.573 1.252 -2.746 1.00 0.00 C ATOM 341 C ALA E 13 4.477 1.016 -4.238 1.00 0.00 C ATOM 342 O ALA E 13 3.542 1.470 -4.904 1.00 0.00 O ATOM 343 CB ALA E 13 5.726 2.208 -2.425 1.00 0.00 C ATOM 0 H ALA E 13 5.641 0.120 -1.347 1.00 0.00 H new ATOM 0 HA ALA E 13 3.601 1.655 -2.461 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.581 3.146 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.750 2.402 -1.353 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.669 1.757 -2.733 1.00 0.00 H new ATOM 349 N ARG E 14 5.451 0.280 -4.780 1.00 0.00 N ATOM 350 CA ARG E 14 5.624 0.213 -6.230 1.00 0.00 C ATOM 351 C ARG E 14 4.380 -0.340 -6.906 1.00 0.00 C ATOM 352 O ARG E 14 4.155 -0.138 -8.100 1.00 0.00 O ATOM 353 CB ARG E 14 6.848 -0.634 -6.608 1.00 0.00 C ATOM 354 CG ARG E 14 7.614 -0.133 -7.822 1.00 0.00 C ATOM 355 CD ARG E 14 7.045 -0.666 -9.092 1.00 0.00 C ATOM 356 NE ARG E 14 6.554 0.394 -9.961 1.00 0.00 N ATOM 357 CZ ARG E 14 5.467 0.270 -10.726 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.856 -0.901 -10.882 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.006 1.337 -11.379 1.00 0.00 N ATOM 0 H ARG E 14 6.122 -0.270 -4.244 1.00 0.00 H new ATOM 0 HA ARG E 14 5.788 1.231 -6.583 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.527 -0.669 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.521 -1.657 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.591 0.957 -7.842 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.660 -0.429 -7.740 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.808 -1.240 -9.617 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.230 -1.353 -8.863 1.00 0.00 H new ATOM 0 HE ARG E 14 7.066 1.276 -9.987 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.217 -1.731 -10.411 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.027 -0.969 -11.472 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.483 2.234 -11.291 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.176 1.256 -11.967 1.00 0.00 H new ATOM 373 N ASN E 15 3.465 -0.850 -6.076 1.00 0.00 N ATOM 374 CA ASN E 15 2.353 -1.649 -6.638 1.00 0.00 C ATOM 375 C ASN E 15 1.029 -1.171 -6.092 1.00 0.00 C ATOM 376 O ASN E 15 0.020 -1.889 -6.137 1.00 0.00 O ATOM 377 CB ASN E 15 2.696 -3.121 -6.542 1.00 0.00 C ATOM 378 CG ASN E 15 1.843 -3.993 -5.659 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.281 -5.007 -6.111 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.715 -3.616 -4.385 1.00 0.00 N ATOM 0 H ASN E 15 3.460 -0.737 -5.062 1.00 0.00 H new ATOM 0 HA ASN E 15 2.219 -1.495 -7.709 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.666 -3.536 -7.549 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.726 -3.201 -6.194 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.141 -4.166 -3.746 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.191 -2.778 -4.051 1.00 0.00 H new ATOM 387 N CYS E 16 1.029 0.008 -5.482 1.00 0.00 N ATOM 388 CA CYS E 16 -0.070 0.403 -4.589 1.00 0.00 C ATOM 389 C CYS E 16 -1.187 1.042 -5.397 1.00 0.00 C ATOM 390 O CYS E 16 -0.949 1.691 -6.416 1.00 0.00 O ATOM 391 CB CYS E 16 0.473 1.344 -3.511 1.00 0.00 C ATOM 392 SG CYS E 16 -0.663 1.687 -2.157 1.00 0.00 S ATOM 0 H CYS E 16 1.766 0.706 -5.583 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.489 -0.472 -4.093 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.385 0.912 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.751 2.288 -3.980 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.135 1.291 -1.037 1.00 0.00 H new ATOM 397 N ARG E 17 -2.397 0.987 -4.845 1.00 0.00 N ATOM 398 CA ARG E 17 -3.549 1.623 -5.465 1.00 0.00 C ATOM 399 C ARG E 17 -4.194 2.615 -4.503 1.00 0.00 C ATOM 400 O ARG E 17 -4.969 3.481 -4.911 1.00 0.00 O ATOM 401 CB ARG E 17 -4.590 0.593 -5.924 1.00 0.00 C ATOM 402 CG ARG E 17 -5.237 -0.199 -4.797 1.00 0.00 C ATOM 403 CD ARG E 17 -6.712 -0.316 -4.983 1.00 0.00 C ATOM 404 NE ARG E 17 -7.441 -0.073 -3.747 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.686 0.406 -3.714 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.421 0.509 -4.817 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.225 0.740 -2.540 1.00 0.00 N ATOM 0 H ARG E 17 -2.602 0.507 -3.969 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.190 2.155 -6.346 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.371 1.109 -6.483 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.113 -0.104 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.796 -1.195 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.028 0.286 -3.844 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.039 0.395 -5.742 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.952 -1.312 -5.355 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.977 -0.279 -2.862 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.036 0.218 -5.716 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.370 0.879 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.686 0.628 -1.681 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.176 1.107 -2.501 1.00 0.00 H new ATOM 421 N ALA E 18 -4.027 2.346 -3.210 1.00 0.00 N ATOM 422 CA ALA E 18 -4.751 3.075 -2.180 1.00 0.00 C ATOM 423 C ALA E 18 -6.256 2.868 -2.340 1.00 0.00 C ATOM 424 O ALA E 18 -6.782 1.846 -1.876 1.00 0.00 O ATOM 425 CB ALA E 18 -4.395 4.558 -2.228 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.892 3.595 -3.117 1.00 0.00 O ATOM 0 H ALA E 18 -3.396 1.628 -2.854 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.457 2.688 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.945 5.090 -1.451 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.325 4.681 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.661 4.965 -3.204 1.00 0.00 H new