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 -179:sc= 0.725 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -0.927 F(o=-3.7,f=0.52) USER MOD Set 1.3: E 6 CYS SG : rot -48:sc= 0.64 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.322 K(o=0.52,f=-3.2) USER MOD Set 1.5: E 16 CYS SG : rot -138:sc= 0.401 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 : amide:sc= -0.919 X(o=-0.92,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.029 -3.023 5.539 1.00 0.00 N ATOM 177 CA LYS E 2 3.953 -2.112 5.183 1.00 0.00 C ATOM 178 C LYS E 2 4.240 -1.456 3.830 1.00 0.00 C ATOM 179 O LYS E 2 5.240 -0.739 3.692 1.00 0.00 O ATOM 180 CB LYS E 2 3.755 -1.017 6.230 1.00 0.00 C ATOM 181 CG LYS E 2 5.045 -0.295 6.627 1.00 0.00 C ATOM 182 CD LYS E 2 5.372 -0.426 8.102 1.00 0.00 C ATOM 183 CE LYS E 2 4.286 -0.019 9.014 1.00 0.00 C ATOM 184 NZ LYS E 2 4.265 -0.826 10.242 1.00 0.00 N ATOM 0 HA LYS E 2 3.040 -2.705 5.130 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.045 -0.285 5.846 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.308 -1.457 7.121 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.873 -0.694 6.041 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.956 0.761 6.374 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.634 -1.463 8.311 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.255 0.176 8.319 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.406 1.033 9.274 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.328 -0.114 8.502 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.487 -0.507 10.854 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.124 -1.827 9.997 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 5.169 -0.716 10.745 1.00 0.00 H new ATOM 198 N CYS E 3 3.196 -1.374 3.010 1.00 0.00 N ATOM 199 CA CYS E 3 3.130 -0.386 1.928 1.00 0.00 C ATOM 200 C CYS E 3 3.208 1.022 2.506 1.00 0.00 C ATOM 201 O CYS E 3 2.350 1.433 3.288 1.00 0.00 O ATOM 202 CB CYS E 3 1.853 -0.597 1.116 1.00 0.00 C ATOM 203 SG CYS E 3 1.738 0.351 -0.417 1.00 0.00 S ATOM 0 H CYS E 3 2.379 -1.981 3.072 1.00 0.00 H new ATOM 0 HA CYS E 3 3.979 -0.515 1.256 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.768 -1.656 0.874 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.999 -0.344 1.744 1.00 0.00 H new ATOM 0 HG CYS E 3 0.603 0.099 -0.999 1.00 0.00 H new ATOM 208 N PHE E 4 4.061 1.841 1.886 1.00 0.00 N ATOM 209 CA PHE E 4 4.250 3.210 2.337 1.00 0.00 C ATOM 210 C PHE E 4 3.574 4.205 1.408 1.00 0.00 C ATOM 211 O PHE E 4 3.335 5.358 1.783 1.00 0.00 O ATOM 212 CB PHE E 4 5.742 3.607 2.505 1.00 0.00 C ATOM 213 CG PHE E 4 6.084 3.946 3.928 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.217 2.883 4.824 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.283 5.251 4.378 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.582 3.104 6.143 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.659 5.496 5.703 1.00 0.00 C ATOM 218 CZ PHE E 4 6.839 4.407 6.574 1.00 0.00 C ATOM 0 H PHE E 4 4.625 1.577 1.078 1.00 0.00 H new ATOM 0 HA PHE E 4 3.783 3.248 3.321 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.375 2.786 2.167 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.962 4.463 1.867 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.033 1.874 4.484 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.146 6.079 3.698 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.667 2.276 6.831 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.809 6.507 6.052 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.179 4.580 7.585 1.00 0.00 H new ATOM 228 N ASN E 5 3.128 3.716 0.256 1.00 0.00 N ATOM 229 CA ASN E 5 2.281 4.508 -0.631 1.00 0.00 C ATOM 230 C ASN E 5 0.975 4.866 0.070 1.00 0.00 C ATOM 231 O ASN E 5 0.517 6.006 0.020 1.00 0.00 O ATOM 232 CB ASN E 5 2.093 3.816 -1.980 1.00 0.00 C ATOM 233 CG ASN E 5 1.326 4.658 -2.982 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.048 4.900 -2.695 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.887 5.115 -3.989 1.00 0.00 N flip ATOM 0 H ASN E 5 3.338 2.778 -0.086 1.00 0.00 H new ATOM 0 HA ASN E 5 2.776 5.452 -0.860 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.071 3.571 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.566 2.874 -1.828 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.869 4.902 -4.167 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.367 5.704 -4.639 1.00 0.00 H new ATOM 242 N CYS E 6 0.272 3.824 0.519 1.00 0.00 N ATOM 243 CA CYS E 6 -0.983 4.017 1.230 1.00 0.00 C ATOM 244 C CYS E 6 -0.757 3.994 2.737 1.00 0.00 C ATOM 245 O CYS E 6 -1.442 4.683 3.493 1.00 0.00 O ATOM 246 CB CYS E 6 -2.040 3.011 0.792 1.00 0.00 C ATOM 247 SG CYS E 6 -1.566 1.276 0.963 1.00 0.00 S ATOM 0 H CYS E 6 0.551 2.850 0.402 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.370 5.003 0.970 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.946 3.183 1.374 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.290 3.202 -0.252 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.382 1.098 0.456 1.00 0.00 H new ATOM 252 N GLY E 7 0.024 3.005 3.175 1.00 0.00 N ATOM 253 CA GLY E 7 0.314 2.845 4.593 1.00 0.00 C ATOM 254 C GLY E 7 -0.011 1.427 5.049 1.00 0.00 C ATOM 255 O GLY E 7 0.351 1.018 6.152 1.00 0.00 O ATOM 0 H GLY E 7 0.462 2.310 2.570 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.365 3.062 4.782 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.268 3.562 5.172 1.00 0.00 H new ATOM 259 N LYS E 8 -0.863 0.761 4.273 1.00 0.00 N ATOM 260 CA LYS E 8 -1.442 -0.508 4.695 1.00 0.00 C ATOM 261 C LYS E 8 -0.428 -1.636 4.527 1.00 0.00 C ATOM 262 O LYS E 8 0.731 -1.394 4.184 1.00 0.00 O ATOM 263 CB LYS E 8 -2.704 -0.851 3.903 1.00 0.00 C ATOM 264 CG LYS E 8 -3.992 -0.776 4.725 1.00 0.00 C ATOM 265 CD LYS E 8 -5.236 -0.618 3.873 1.00 0.00 C ATOM 266 CE LYS E 8 -6.375 0.023 4.556 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.336 -0.962 5.070 1.00 0.00 N ATOM 0 H LYS E 8 -1.166 1.079 3.352 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.713 -0.402 5.746 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.785 -0.170 3.056 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.603 -1.857 3.495 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.084 -1.680 5.327 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.925 0.063 5.418 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.983 -0.031 2.990 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.547 -1.602 3.523 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.006 0.633 5.380 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.881 0.695 3.863 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.120 -0.468 5.542 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.708 -1.528 4.281 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.861 -1.588 5.751 1.00 0.00 H new ATOM 281 N GLU E 9 -0.805 -2.819 5.004 1.00 0.00 N ATOM 282 CA GLU E 9 0.148 -3.905 5.196 1.00 0.00 C ATOM 283 C GLU E 9 0.049 -4.908 4.047 1.00 0.00 C ATOM 284 O GLU E 9 -0.983 -5.562 3.876 1.00 0.00 O ATOM 285 CB GLU E 9 -0.176 -4.570 6.540 1.00 0.00 C ATOM 286 CG GLU E 9 -1.328 -5.360 6.789 1.00 0.00 C ATOM 287 CD GLU E 9 -1.722 -5.562 8.223 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.844 -6.170 8.873 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.784 -5.198 8.699 1.00 0.00 O ATOM 0 H GLU E 9 -1.764 -3.049 5.264 1.00 0.00 H new ATOM 0 HA GLU E 9 1.170 -3.526 5.204 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.680 -5.201 6.779 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.195 -3.767 7.277 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -2.170 -4.904 6.268 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.169 -6.341 6.341 1.00 0.00 H new ATOM 296 N GLY E 10 1.200 -5.215 3.453 1.00 0.00 N ATOM 297 CA GLY E 10 1.339 -6.412 2.630 1.00 0.00 C ATOM 298 C GLY E 10 1.082 -6.081 1.162 1.00 0.00 C ATOM 299 O GLY E 10 0.553 -6.910 0.417 1.00 0.00 O ATOM 0 H GLY E 10 2.048 -4.652 3.526 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.340 -6.827 2.746 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.637 -7.175 2.966 1.00 0.00 H new ATOM 303 N HIS E 11 1.692 -4.991 0.701 1.00 0.00 N ATOM 304 CA HIS E 11 1.937 -4.804 -0.731 1.00 0.00 C ATOM 305 C HIS E 11 2.801 -3.570 -0.961 1.00 0.00 C ATOM 306 O HIS E 11 3.369 -3.013 -0.018 1.00 0.00 O ATOM 307 CB HIS E 11 0.650 -4.721 -1.577 1.00 0.00 C ATOM 308 CG HIS E 11 -0.171 -3.496 -1.308 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.209 -3.436 -0.416 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.033 -2.218 -1.728 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.573 -2.172 -0.253 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.805 -1.407 -1.000 1.00 0.00 N ATOM 0 H HIS E 11 2.024 -4.228 1.291 1.00 0.00 H new ATOM 0 HA HIS E 11 2.464 -5.696 -1.068 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.918 -4.743 -2.633 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.042 -5.605 -1.384 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.635 -4.238 0.049 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.726 -1.899 -2.493 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.370 -1.826 0.388 1.00 0.00 H new ATOM 320 N ILE E 12 3.051 -3.269 -2.231 1.00 0.00 N ATOM 321 CA ILE E 12 4.146 -2.363 -2.595 1.00 0.00 C ATOM 322 C ILE E 12 3.583 -1.004 -2.990 1.00 0.00 C ATOM 323 O ILE E 12 2.678 -0.909 -3.830 1.00 0.00 O ATOM 324 CB ILE E 12 5.017 -3.016 -3.726 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.119 -2.037 -4.196 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.164 -3.540 -4.908 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.532 -2.332 -3.639 1.00 0.00 C ATOM 0 H ILE E 12 2.519 -3.632 -3.022 1.00 0.00 H new ATOM 0 HA ILE E 12 4.802 -2.198 -1.740 1.00 0.00 H new ATOM 0 HB ILE E 12 5.503 -3.893 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.162 -2.057 -5.285 1.00 0.00 H new ATOM 0 HG13 ILE E 12 5.834 -1.026 -3.907 1.00 0.00 H new ATOM 0 HG21 ILE E 12 4.817 -3.981 -5.661 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.466 -4.295 -4.546 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.608 -2.713 -5.350 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.236 -1.594 -4.023 1.00 0.00 H new ATOM 0 HD12 ILE E 12 7.512 -2.282 -2.550 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.845 -3.329 -3.950 1.00 0.00 H new ATOM 339 N ALA E 13 4.343 0.028 -2.669 1.00 0.00 N ATOM 340 CA ALA E 13 4.055 1.394 -3.089 1.00 0.00 C ATOM 341 C ALA E 13 3.889 1.505 -4.592 1.00 0.00 C ATOM 342 O ALA E 13 2.931 2.105 -5.087 1.00 0.00 O ATOM 343 CB ALA E 13 5.235 2.259 -2.606 1.00 0.00 C ATOM 0 H ALA E 13 5.187 -0.056 -2.103 1.00 0.00 H new ATOM 0 HA ALA E 13 3.111 1.728 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.068 3.296 -2.896 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.314 2.194 -1.521 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.159 1.899 -3.059 1.00 0.00 H new ATOM 349 N ARG E 14 4.895 1.030 -5.324 1.00 0.00 N ATOM 350 CA ARG E 14 4.981 1.288 -6.758 1.00 0.00 C ATOM 351 C ARG E 14 3.787 0.685 -7.483 1.00 0.00 C ATOM 352 O ARG E 14 3.519 0.988 -8.644 1.00 0.00 O ATOM 353 CB ARG E 14 6.287 0.742 -7.351 1.00 0.00 C ATOM 354 CG ARG E 14 6.729 1.418 -8.640 1.00 0.00 C ATOM 355 CD ARG E 14 6.319 0.635 -9.841 1.00 0.00 C ATOM 356 NE ARG E 14 5.250 1.286 -10.583 1.00 0.00 N ATOM 357 CZ ARG E 14 5.334 2.534 -11.049 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.468 3.224 -10.988 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.262 3.090 -11.615 1.00 0.00 N ATOM 0 H ARG E 14 5.658 0.467 -4.949 1.00 0.00 H new ATOM 0 HA ARG E 14 4.973 2.369 -6.897 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.079 0.849 -6.610 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.167 -0.325 -7.538 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.298 2.418 -8.693 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.812 1.537 -8.636 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.181 0.497 -10.494 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.992 -0.358 -9.531 1.00 0.00 H new ATOM 0 HE ARG E 14 4.392 0.762 -10.756 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.301 2.801 -10.578 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.506 4.176 -11.351 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.392 2.562 -11.687 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.312 4.043 -11.975 1.00 0.00 H new ATOM 373 N ASN E 15 3.033 -0.125 -6.749 1.00 0.00 N ATOM 374 CA ASN E 15 1.941 -0.895 -7.363 1.00 0.00 C ATOM 375 C ASN E 15 0.607 -0.465 -6.792 1.00 0.00 C ATOM 376 O ASN E 15 -0.407 -1.157 -6.928 1.00 0.00 O ATOM 377 CB ASN E 15 2.290 -2.368 -7.379 1.00 0.00 C ATOM 378 CG ASN E 15 1.334 -3.341 -6.741 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.758 -4.211 -7.420 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.126 -3.206 -5.429 1.00 0.00 N ATOM 0 H ASN E 15 3.148 -0.269 -5.746 1.00 0.00 H new ATOM 0 HA ASN E 15 1.817 -0.672 -8.423 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.421 -2.666 -8.419 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.257 -2.485 -6.890 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.476 -3.828 -4.949 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.617 -2.480 -4.907 1.00 0.00 H new ATOM 387 N CYS E 16 0.590 0.686 -6.125 1.00 0.00 N ATOM 388 CA CYS E 16 -0.498 0.993 -5.184 1.00 0.00 C ATOM 389 C CYS E 16 -1.630 1.700 -5.916 1.00 0.00 C ATOM 390 O CYS E 16 -1.454 2.807 -6.432 1.00 0.00 O ATOM 391 CB CYS E 16 0.051 1.827 -4.027 1.00 0.00 C ATOM 392 SG CYS E 16 -1.075 2.051 -2.637 1.00 0.00 S ATOM 0 H CYS E 16 1.300 1.413 -6.211 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.906 0.073 -4.766 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.963 1.356 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.330 2.809 -4.409 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.006 3.279 -2.216 1.00 0.00 H new ATOM 397 N ARG E 17 -2.842 1.176 -5.743 1.00 0.00 N ATOM 398 CA ARG E 17 -4.051 1.907 -6.104 1.00 0.00 C ATOM 399 C ARG E 17 -4.429 2.883 -4.997 1.00 0.00 C ATOM 400 O ARG E 17 -5.089 3.893 -5.240 1.00 0.00 O ATOM 401 CB ARG E 17 -5.223 0.956 -6.382 1.00 0.00 C ATOM 402 CG ARG E 17 -6.529 1.647 -6.747 1.00 0.00 C ATOM 403 CD ARG E 17 -7.374 1.896 -5.545 1.00 0.00 C ATOM 404 NE ARG E 17 -8.204 0.747 -5.210 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.366 0.847 -4.560 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.753 1.989 -4.002 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.132 -0.236 -4.427 1.00 0.00 N ATOM 0 H ARG E 17 -3.011 0.248 -5.355 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.840 2.461 -7.019 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.944 0.284 -7.194 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.389 0.338 -5.500 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.314 2.593 -7.243 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -7.080 1.032 -7.458 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.734 2.140 -4.697 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -8.011 2.763 -5.723 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.881 -0.181 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.158 2.815 -4.065 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.645 2.040 -3.511 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.828 -1.127 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.022 -0.174 -3.933 1.00 0.00 H new ATOM 421 N ALA E 18 -4.180 2.465 -3.759 1.00 0.00 N ATOM 422 CA ALA E 18 -4.650 3.203 -2.595 1.00 0.00 C ATOM 423 C ALA E 18 -6.175 3.272 -2.588 1.00 0.00 C ATOM 424 O ALA E 18 -6.752 4.140 -3.258 1.00 0.00 O ATOM 425 CB ALA E 18 -4.038 4.599 -2.568 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.826 2.375 -2.034 1.00 0.00 O ATOM 0 H ALA E 18 -3.655 1.619 -3.538 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.332 2.677 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.399 5.138 -1.692 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.952 4.519 -2.523 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.325 5.139 -3.470 1.00 0.00 H new