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 177:sc= 0.347 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -0.594 F(o=-4.4,f=0.88) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.61 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.385 K(o=0.88,f=-3.4) USER MOD Set 1.5: E 16 CYS SG : rot -142:sc= 0.904 USER MOD Single : E 2 LYS NZ :NH3+ 171:sc= -2.71! (180deg=-3.65!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN :FLIP amide:sc= -1.58 F(o=-2.8,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.017 -3.080 5.567 1.00 0.00 N ATOM 177 CA LYS E 2 3.879 -2.282 5.125 1.00 0.00 C ATOM 178 C LYS E 2 4.195 -1.597 3.792 1.00 0.00 C ATOM 179 O LYS E 2 5.224 -0.919 3.675 1.00 0.00 O ATOM 180 CB LYS E 2 3.493 -1.217 6.150 1.00 0.00 C ATOM 181 CG LYS E 2 4.663 -0.360 6.631 1.00 0.00 C ATOM 182 CD LYS E 2 4.702 -0.198 8.140 1.00 0.00 C ATOM 183 CE LYS E 2 3.635 0.654 8.697 1.00 0.00 C ATOM 184 NZ LYS E 2 2.306 0.269 8.205 1.00 0.00 N ATOM 0 HA LYS E 2 3.039 -2.966 5.006 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.735 -0.566 5.714 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.036 -1.705 7.011 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.597 -0.810 6.296 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.599 0.624 6.167 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.637 -1.184 8.599 1.00 0.00 H new ATOM 0 HD3 LYS E 2 5.668 0.222 8.422 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.651 0.589 9.785 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.830 1.694 8.437 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.576 0.788 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.230 0.499 7.193 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.169 -0.753 8.339 1.00 0.00 H new ATOM 198 N CYS E 3 3.153 -1.439 2.980 1.00 0.00 N ATOM 199 CA CYS E 3 3.132 -0.426 1.922 1.00 0.00 C ATOM 200 C CYS E 3 3.297 0.964 2.530 1.00 0.00 C ATOM 201 O CYS E 3 2.442 1.412 3.302 1.00 0.00 O ATOM 202 CB CYS E 3 1.836 -0.545 1.123 1.00 0.00 C ATOM 203 SG CYS E 3 1.753 0.446 -0.385 1.00 0.00 S ATOM 0 H CYS E 3 2.305 -2.003 3.034 1.00 0.00 H new ATOM 0 HA CYS E 3 3.964 -0.588 1.237 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.690 -1.592 0.857 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.005 -0.261 1.769 1.00 0.00 H new ATOM 0 HG CYS E 3 0.633 0.208 -1.000 1.00 0.00 H new ATOM 208 N PHE E 4 4.136 1.767 1.869 1.00 0.00 N ATOM 209 CA PHE E 4 4.358 3.138 2.295 1.00 0.00 C ATOM 210 C PHE E 4 3.763 4.138 1.317 1.00 0.00 C ATOM 211 O PHE E 4 3.715 5.341 1.595 1.00 0.00 O ATOM 212 CB PHE E 4 5.858 3.482 2.516 1.00 0.00 C ATOM 213 CG PHE E 4 6.160 3.802 3.952 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.336 2.724 4.823 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.232 5.102 4.449 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.552 2.928 6.177 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.447 5.332 5.811 1.00 0.00 C ATOM 218 CZ PHE E 4 6.570 4.232 6.678 1.00 0.00 C ATOM 0 H PHE E 4 4.666 1.487 1.043 1.00 0.00 H new ATOM 0 HA PHE E 4 3.849 3.216 3.256 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.473 2.641 2.196 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.130 4.332 1.891 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.303 1.716 4.436 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.121 5.939 3.776 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.705 2.088 6.838 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.518 6.340 6.192 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.679 4.396 7.740 1.00 0.00 H new ATOM 228 N ASN E 5 3.161 3.626 0.249 1.00 0.00 N ATOM 229 CA ASN E 5 2.288 4.435 -0.596 1.00 0.00 C ATOM 230 C ASN E 5 1.031 4.828 0.171 1.00 0.00 C ATOM 231 O ASN E 5 0.596 5.979 0.128 1.00 0.00 O ATOM 232 CB ASN E 5 2.018 3.755 -1.935 1.00 0.00 C ATOM 233 CG ASN E 5 1.189 4.602 -2.883 1.00 0.00 C ATOM 234 OD1 ASN E 5 -0.058 4.871 -2.493 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.704 5.116 -3.888 1.00 0.00 N flip ATOM 0 H ASN E 5 3.261 2.657 -0.052 1.00 0.00 H new ATOM 0 HA ASN E 5 2.794 5.366 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN E 5 2.969 3.515 -2.411 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.503 2.811 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.662 4.880 -4.148 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.170 5.775 -4.455 1.00 0.00 H new ATOM 242 N CYS E 6 0.327 3.809 0.664 1.00 0.00 N ATOM 243 CA CYS E 6 -0.943 4.020 1.338 1.00 0.00 C ATOM 244 C CYS E 6 -0.772 3.934 2.851 1.00 0.00 C ATOM 245 O CYS E 6 -1.551 4.506 3.611 1.00 0.00 O ATOM 246 CB CYS E 6 -2.016 3.063 0.830 1.00 0.00 C ATOM 247 SG CYS E 6 -1.590 1.311 0.939 1.00 0.00 S ATOM 0 H CYS E 6 0.618 2.833 0.607 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.286 5.027 1.101 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.932 3.235 1.396 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.234 3.304 -0.210 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.410 1.119 0.427 1.00 0.00 H new ATOM 252 N GLY E 7 0.084 3.001 3.268 1.00 0.00 N ATOM 253 CA GLY E 7 0.340 2.792 4.686 1.00 0.00 C ATOM 254 C GLY E 7 -0.476 1.616 5.209 1.00 0.00 C ATOM 255 O GLY E 7 -0.513 1.356 6.413 1.00 0.00 O ATOM 0 H GLY E 7 0.607 2.384 2.646 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.402 2.605 4.846 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.088 3.694 5.244 1.00 0.00 H new ATOM 259 N LYS E 8 -0.954 0.794 4.278 1.00 0.00 N ATOM 260 CA LYS E 8 -1.534 -0.498 4.628 1.00 0.00 C ATOM 261 C LYS E 8 -0.481 -1.596 4.522 1.00 0.00 C ATOM 262 O LYS E 8 0.693 -1.322 4.269 1.00 0.00 O ATOM 263 CB LYS E 8 -2.717 -0.853 3.728 1.00 0.00 C ATOM 264 CG LYS E 8 -4.001 -0.091 4.062 1.00 0.00 C ATOM 265 CD LYS E 8 -5.212 -0.995 4.197 1.00 0.00 C ATOM 266 CE LYS E 8 -6.512 -0.298 4.143 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.115 -0.357 2.805 1.00 0.00 N ATOM 0 H LYS E 8 -0.951 0.999 3.279 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.893 -0.422 5.654 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.446 -0.651 2.692 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.911 -1.923 3.804 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.859 0.458 4.993 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.191 0.647 3.283 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.182 -1.741 3.403 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.143 -1.533 5.142 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -7.193 -0.745 4.867 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.377 0.744 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.026 0.145 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.478 0.093 2.117 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.269 -1.350 2.537 1.00 0.00 H new ATOM 281 N GLU E 9 -0.865 -2.798 4.945 1.00 0.00 N ATOM 282 CA GLU E 9 0.096 -3.871 5.169 1.00 0.00 C ATOM 283 C GLU E 9 0.089 -4.843 3.994 1.00 0.00 C ATOM 284 O GLU E 9 -0.953 -5.405 3.649 1.00 0.00 O ATOM 285 CB GLU E 9 -0.297 -4.574 6.475 1.00 0.00 C ATOM 286 CG GLU E 9 0.410 -5.663 7.050 1.00 0.00 C ATOM 287 CD GLU E 9 0.635 -6.867 6.185 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.215 -7.706 5.945 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.820 -6.952 5.796 1.00 0.00 O ATOM 0 H GLU E 9 -1.834 -3.052 5.139 1.00 0.00 H new ATOM 0 HA GLU E 9 1.108 -3.475 5.249 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.326 -3.797 7.239 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.321 -4.920 6.334 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.382 -5.298 7.380 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.130 -5.983 7.941 1.00 0.00 H new ATOM 296 N GLY E 10 1.288 -5.209 3.544 1.00 0.00 N ATOM 297 CA GLY E 10 1.453 -6.381 2.689 1.00 0.00 C ATOM 298 C GLY E 10 1.134 -6.033 1.238 1.00 0.00 C ATOM 299 O GLY E 10 0.556 -6.849 0.512 1.00 0.00 O ATOM 0 H GLY E 10 2.154 -4.714 3.756 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.475 -6.752 2.764 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.797 -7.182 3.030 1.00 0.00 H new ATOM 303 N HIS E 11 1.741 -4.951 0.755 1.00 0.00 N ATOM 304 CA HIS E 11 1.928 -4.764 -0.688 1.00 0.00 C ATOM 305 C HIS E 11 2.807 -3.548 -0.949 1.00 0.00 C ATOM 306 O HIS E 11 3.453 -3.028 -0.035 1.00 0.00 O ATOM 307 CB HIS E 11 0.609 -4.661 -1.478 1.00 0.00 C ATOM 308 CG HIS E 11 -0.169 -3.411 -1.207 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.219 -3.320 -0.331 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.053 -2.145 -1.655 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.565 -2.047 -0.197 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.789 -1.311 -0.963 1.00 0.00 N ATOM 0 H HIS E 11 2.110 -4.195 1.332 1.00 0.00 H new ATOM 0 HA HIS E 11 2.423 -5.664 -1.053 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.831 -4.714 -2.544 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.014 -5.523 -1.239 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.664 -4.106 0.143 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.761 -1.851 -2.415 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.355 -1.675 0.438 1.00 0.00 H new ATOM 320 N ILE E 12 2.977 -3.221 -2.228 1.00 0.00 N ATOM 321 CA ILE E 12 4.082 -2.350 -2.644 1.00 0.00 C ATOM 322 C ILE E 12 3.538 -0.983 -3.053 1.00 0.00 C ATOM 323 O ILE E 12 2.651 -0.885 -3.909 1.00 0.00 O ATOM 324 CB ILE E 12 4.903 -3.045 -3.787 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.013 -2.099 -4.308 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.008 -3.575 -4.931 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.177 -1.864 -3.315 1.00 0.00 C ATOM 0 H ILE E 12 2.375 -3.539 -2.988 1.00 0.00 H new ATOM 0 HA ILE E 12 4.767 -2.185 -1.812 1.00 0.00 H new ATOM 0 HB ILE E 12 5.380 -3.925 -3.356 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.419 -2.510 -5.232 1.00 0.00 H new ATOM 0 HG13 ILE E 12 5.565 -1.137 -4.557 1.00 0.00 H new ATOM 0 HG21 ILE E 12 4.631 -4.045 -5.692 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.305 -4.308 -4.534 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.456 -2.746 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.907 -1.190 -3.763 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.789 -1.421 -2.398 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.656 -2.816 -3.084 1.00 0.00 H new ATOM 339 N ALA E 13 4.326 0.034 -2.750 1.00 0.00 N ATOM 340 CA ALA E 13 4.024 1.407 -3.138 1.00 0.00 C ATOM 341 C ALA E 13 3.864 1.539 -4.639 1.00 0.00 C ATOM 342 O ALA E 13 2.880 2.092 -5.134 1.00 0.00 O ATOM 343 CB ALA E 13 5.190 2.272 -2.625 1.00 0.00 C ATOM 0 H ALA E 13 5.196 -0.066 -2.227 1.00 0.00 H new ATOM 0 HA ALA E 13 3.077 1.730 -2.706 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.014 3.314 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.262 2.180 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.121 1.934 -3.080 1.00 0.00 H new ATOM 349 N ARG E 14 4.884 1.098 -5.374 1.00 0.00 N ATOM 350 CA ARG E 14 4.963 1.366 -6.805 1.00 0.00 C ATOM 351 C ARG E 14 3.778 0.742 -7.531 1.00 0.00 C ATOM 352 O ARG E 14 3.477 1.074 -8.675 1.00 0.00 O ATOM 353 CB ARG E 14 6.275 0.849 -7.408 1.00 0.00 C ATOM 354 CG ARG E 14 6.621 1.439 -8.769 1.00 0.00 C ATOM 355 CD ARG E 14 6.021 0.647 -9.881 1.00 0.00 C ATOM 356 NE ARG E 14 5.345 1.493 -10.854 1.00 0.00 N ATOM 357 CZ ARG E 14 4.158 1.196 -11.388 1.00 0.00 C ATOM 358 NH1 ARG E 14 3.558 0.034 -11.149 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.537 2.108 -12.138 1.00 0.00 N ATOM 0 H ARG E 14 5.663 0.556 -5.002 1.00 0.00 H new ATOM 0 HA ARG E 14 4.936 2.448 -6.935 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.088 1.065 -6.715 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.215 -0.235 -7.501 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.265 2.468 -8.821 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.704 1.470 -8.888 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.803 0.074 -10.380 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.311 -0.072 -9.472 1.00 0.00 H new ATOM 0 HE ARG E 14 5.802 2.358 -11.143 1.00 0.00 H new ATOM 0 HH11 ARG E 14 4.005 -0.656 -10.545 1.00 0.00 H new ATOM 0 HH12 ARG E 14 2.651 -0.168 -11.570 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.970 3.018 -12.297 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.630 1.895 -12.553 1.00 0.00 H new ATOM 373 N ASN E 15 3.058 -0.104 -6.805 1.00 0.00 N ATOM 374 CA ASN E 15 1.984 -0.898 -7.423 1.00 0.00 C ATOM 375 C ASN E 15 0.643 -0.510 -6.837 1.00 0.00 C ATOM 376 O ASN E 15 -0.354 -1.227 -6.977 1.00 0.00 O ATOM 377 CB ASN E 15 2.374 -2.360 -7.459 1.00 0.00 C ATOM 378 CG ASN E 15 1.445 -3.366 -6.831 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.132 -3.177 -5.547 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 1.001 -4.325 -7.489 1.00 0.00 N flip ATOM 0 H ASN E 15 3.188 -0.262 -5.806 1.00 0.00 H new ATOM 0 HA ASN E 15 1.847 -0.668 -8.480 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.511 -2.641 -8.503 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.345 -2.456 -6.973 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.263 -4.436 -8.469 1.00 0.00 H new ATOM 0 HD22 ASN E 15 0.375 -5.000 -7.049 1.00 0.00 H new ATOM 387 N CYS E 16 0.596 0.645 -6.179 1.00 0.00 N ATOM 388 CA CYS E 16 -0.509 0.940 -5.255 1.00 0.00 C ATOM 389 C CYS E 16 -1.645 1.615 -6.008 1.00 0.00 C ATOM 390 O CYS E 16 -1.422 2.498 -6.838 1.00 0.00 O ATOM 391 CB CYS E 16 0.009 1.797 -4.100 1.00 0.00 C ATOM 392 SG CYS E 16 -1.137 2.014 -2.727 1.00 0.00 S ATOM 0 H CYS E 16 1.294 1.384 -6.262 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.904 0.016 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.926 1.347 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.274 2.780 -4.489 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.036 3.225 -2.265 1.00 0.00 H new ATOM 397 N ARG E 17 -2.872 1.316 -5.587 1.00 0.00 N ATOM 398 CA ARG E 17 -4.036 2.072 -6.032 1.00 0.00 C ATOM 399 C ARG E 17 -4.530 2.989 -4.917 1.00 0.00 C ATOM 400 O ARG E 17 -5.338 3.889 -5.149 1.00 0.00 O ATOM 401 CB ARG E 17 -5.172 1.146 -6.484 1.00 0.00 C ATOM 402 CG ARG E 17 -5.677 0.191 -5.413 1.00 0.00 C ATOM 403 CD ARG E 17 -7.165 0.090 -5.420 1.00 0.00 C ATOM 404 NE ARG E 17 -7.731 0.236 -4.087 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.979 0.654 -3.864 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.858 0.779 -4.854 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.369 0.899 -2.613 1.00 0.00 N ATOM 0 H ARG E 17 -3.084 0.557 -4.940 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.729 2.674 -6.888 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -6.006 1.758 -6.829 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.829 0.563 -7.339 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.245 -0.797 -5.573 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.340 0.531 -4.434 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.577 0.859 -6.074 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.460 -0.874 -5.835 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.145 0.008 -3.284 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.584 0.553 -5.810 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.806 1.100 -4.657 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.717 0.767 -1.840 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.320 1.219 -2.429 1.00 0.00 H new ATOM 421 N ALA E 18 -4.213 2.605 -3.684 1.00 0.00 N ATOM 422 CA ALA E 18 -4.792 3.247 -2.511 1.00 0.00 C ATOM 423 C ALA E 18 -6.309 3.071 -2.504 1.00 0.00 C ATOM 424 O ALA E 18 -6.822 2.226 -1.754 1.00 0.00 O ATOM 425 CB ALA E 18 -4.411 4.724 -2.473 1.00 0.00 C ATOM 426 OXT ALA E 18 -7.024 3.905 -3.078 1.00 0.00 O ATOM 0 H ALA E 18 -3.558 1.852 -3.472 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.392 2.771 -1.616 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.851 5.191 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.326 4.819 -2.431 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.784 5.219 -3.370 1.00 0.00 H new