USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 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 176:sc= 0.588 USER MOD Set 1.2: E 5 ASN : amide:sc= -4.85! C(o=-5.7!,f=-2.8!) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.148 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.256 X(o=-5.7,f=-5.5) USER MOD Set 1.5: E 16 CYS SG : rot 110:sc= -1.34 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= -0.596 X(o=-0.6,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.628 -2.321 6.380 1.00 0.00 N ATOM 177 CA LYS E 2 4.631 -1.325 6.026 1.00 0.00 C ATOM 178 C LYS E 2 4.847 -0.846 4.588 1.00 0.00 C ATOM 179 O LYS E 2 5.830 -0.147 4.312 1.00 0.00 O ATOM 180 CB LYS E 2 4.672 -0.114 6.959 1.00 0.00 C ATOM 181 CG LYS E 2 6.068 0.481 7.145 1.00 0.00 C ATOM 182 CD LYS E 2 6.500 0.543 8.598 1.00 0.00 C ATOM 183 CE LYS E 2 5.550 1.225 9.497 1.00 0.00 C ATOM 184 NZ LYS E 2 5.066 0.338 10.563 1.00 0.00 N ATOM 0 HA LYS E 2 3.656 -1.803 6.124 1.00 0.00 H new ATOM 0 HB2 LYS E 2 4.009 0.657 6.566 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.280 -0.405 7.933 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.788 -0.114 6.583 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.087 1.486 6.723 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.655 -0.473 8.960 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.462 1.052 8.655 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.033 2.095 9.941 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.702 1.591 8.918 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.401 0.857 11.171 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.582 -0.480 10.141 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 5.871 0.008 11.133 1.00 0.00 H new ATOM 198 N CYS E 3 3.781 -0.915 3.798 1.00 0.00 N ATOM 199 CA CYS E 3 3.653 -0.078 2.598 1.00 0.00 C ATOM 200 C CYS E 3 3.650 1.394 3.001 1.00 0.00 C ATOM 201 O CYS E 3 2.820 1.811 3.818 1.00 0.00 O ATOM 202 CB CYS E 3 2.387 -0.457 1.837 1.00 0.00 C ATOM 203 SG CYS E 3 2.217 0.283 0.195 1.00 0.00 S ATOM 0 H CYS E 3 2.991 -1.539 3.962 1.00 0.00 H new ATOM 0 HA CYS E 3 4.502 -0.244 1.935 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.357 -1.542 1.733 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.523 -0.171 2.437 1.00 0.00 H new ATOM 0 HG CYS E 3 1.147 -0.179 -0.381 1.00 0.00 H new ATOM 208 N PHE E 4 4.226 2.217 2.113 1.00 0.00 N ATOM 209 CA PHE E 4 4.376 3.634 2.428 1.00 0.00 C ATOM 210 C PHE E 4 3.678 4.500 1.394 1.00 0.00 C ATOM 211 O PHE E 4 3.200 5.598 1.721 1.00 0.00 O ATOM 212 CB PHE E 4 5.851 4.083 2.570 1.00 0.00 C ATOM 213 CG PHE E 4 6.180 4.544 3.962 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.360 3.558 4.936 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.290 5.888 4.318 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.693 3.896 6.238 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.623 6.251 5.627 1.00 0.00 C ATOM 218 CZ PHE E 4 6.858 5.240 6.577 1.00 0.00 C ATOM 0 H PHE E 4 4.584 1.933 1.201 1.00 0.00 H new ATOM 0 HA PHE E 4 3.904 3.768 3.401 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.507 3.255 2.300 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.051 4.891 1.866 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.238 2.518 4.670 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.117 6.654 3.577 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.824 3.126 6.984 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.699 7.292 5.905 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.169 5.506 7.577 1.00 0.00 H new ATOM 228 N ASN E 5 3.336 3.894 0.261 1.00 0.00 N ATOM 229 CA ASN E 5 2.410 4.493 -0.692 1.00 0.00 C ATOM 230 C ASN E 5 1.059 4.758 -0.025 1.00 0.00 C ATOM 231 O ASN E 5 0.603 5.899 0.031 1.00 0.00 O ATOM 232 CB ASN E 5 2.293 3.631 -1.956 1.00 0.00 C ATOM 233 CG ASN E 5 1.445 4.272 -3.036 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.966 4.697 -4.080 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.170 4.508 -2.718 1.00 0.00 N ATOM 0 H ASN E 5 3.691 2.980 -0.020 1.00 0.00 H new ATOM 0 HA ASN E 5 2.801 5.458 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.290 3.439 -2.351 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.864 2.665 -1.691 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.418 5.058 -3.344 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.216 4.139 -1.849 1.00 0.00 H new ATOM 242 N CYS E 6 0.627 3.767 0.765 1.00 0.00 N ATOM 243 CA CYS E 6 -0.611 3.904 1.511 1.00 0.00 C ATOM 244 C CYS E 6 -0.356 4.015 3.007 1.00 0.00 C ATOM 245 O CYS E 6 -0.992 4.817 3.698 1.00 0.00 O ATOM 246 CB CYS E 6 -1.632 2.834 1.165 1.00 0.00 C ATOM 247 SG CYS E 6 -1.132 1.132 1.500 1.00 0.00 S ATOM 0 H CYS E 6 1.113 2.880 0.897 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.062 4.845 1.198 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.548 3.039 1.720 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.875 2.919 0.106 1.00 0.00 H new ATOM 0 HG CYS E 6 0.052 0.922 1.006 1.00 0.00 H new ATOM 252 N GLY E 7 0.353 3.019 3.538 1.00 0.00 N ATOM 253 CA GLY E 7 0.505 2.870 4.977 1.00 0.00 C ATOM 254 C GLY E 7 0.147 1.452 5.409 1.00 0.00 C ATOM 255 O GLY E 7 0.598 0.977 6.453 1.00 0.00 O ATOM 0 H GLY E 7 0.830 2.304 2.988 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.532 3.096 5.265 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.136 3.586 5.492 1.00 0.00 H new ATOM 259 N LYS E 8 -0.853 0.889 4.735 1.00 0.00 N ATOM 260 CA LYS E 8 -1.408 -0.397 5.127 1.00 0.00 C ATOM 261 C LYS E 8 -0.337 -1.485 5.039 1.00 0.00 C ATOM 262 O LYS E 8 0.766 -1.233 4.545 1.00 0.00 O ATOM 263 CB LYS E 8 -2.597 -0.800 4.256 1.00 0.00 C ATOM 264 CG LYS E 8 -3.936 -0.806 4.996 1.00 0.00 C ATOM 265 CD LYS E 8 -5.126 -0.617 4.075 1.00 0.00 C ATOM 266 CE LYS E 8 -6.299 0.020 4.703 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.155 -0.954 5.392 1.00 0.00 N ATOM 0 H LYS E 8 -1.293 1.306 3.915 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.756 -0.293 6.155 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.664 -0.115 3.411 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.415 -1.794 3.847 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.044 -1.750 5.531 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.934 -0.014 5.745 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.815 -0.013 3.222 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.424 -1.590 3.685 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.963 0.774 5.415 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.881 0.538 3.941 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.966 -0.463 5.818 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.497 -1.660 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.608 -1.431 6.137 1.00 0.00 H new ATOM 281 N GLU E 9 -0.556 -2.560 5.792 1.00 0.00 N ATOM 282 CA GLU E 9 0.509 -3.504 6.109 1.00 0.00 C ATOM 283 C GLU E 9 0.557 -4.620 5.069 1.00 0.00 C ATOM 284 O GLU E 9 -0.337 -5.468 5.021 1.00 0.00 O ATOM 285 CB GLU E 9 0.225 -4.064 7.510 1.00 0.00 C ATOM 286 CG GLU E 9 -0.834 -4.956 7.820 1.00 0.00 C ATOM 287 CD GLU E 9 -1.237 -5.065 9.260 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.364 -5.630 9.953 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.322 -4.719 9.695 1.00 0.00 O ATOM 0 H GLU E 9 -1.463 -2.798 6.194 1.00 0.00 H new ATOM 0 HA GLU E 9 1.481 -3.011 6.094 1.00 0.00 H new ATOM 0 HB2 GLU E 9 1.141 -4.562 7.828 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.091 -3.199 8.159 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.710 -4.654 7.246 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.552 -5.950 7.472 1.00 0.00 H new ATOM 296 N GLY E 10 1.723 -4.773 4.444 1.00 0.00 N ATOM 297 CA GLY E 10 2.063 -6.014 3.754 1.00 0.00 C ATOM 298 C GLY E 10 1.911 -5.842 2.244 1.00 0.00 C ATOM 299 O GLY E 10 1.476 -6.770 1.553 1.00 0.00 O ATOM 0 H GLY E 10 2.446 -4.055 4.402 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.087 -6.301 3.992 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.417 -6.820 4.102 1.00 0.00 H new ATOM 303 N HIS E 11 2.535 -4.790 1.717 1.00 0.00 N ATOM 304 CA HIS E 11 2.870 -4.735 0.295 1.00 0.00 C ATOM 305 C HIS E 11 3.611 -3.441 -0.028 1.00 0.00 C ATOM 306 O HIS E 11 4.032 -2.715 0.878 1.00 0.00 O ATOM 307 CB HIS E 11 1.650 -4.885 -0.641 1.00 0.00 C ATOM 308 CG HIS E 11 0.672 -3.751 -0.521 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.412 -3.751 0.319 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.763 -2.483 -1.007 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.912 -2.525 0.387 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.156 -1.716 -0.326 1.00 0.00 N ATOM 0 H HIS E 11 2.818 -3.968 2.250 1.00 0.00 H new ATOM 0 HA HIS E 11 3.513 -5.595 0.108 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.997 -4.950 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS E 11 1.140 -5.822 -0.416 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.776 -4.566 0.813 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.432 -2.142 -1.783 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.795 -2.237 0.937 1.00 0.00 H new ATOM 320 N ILE E 12 4.040 -3.335 -1.282 1.00 0.00 N ATOM 321 CA ILE E 12 4.985 -2.303 -1.691 1.00 0.00 C ATOM 322 C ILE E 12 4.211 -1.054 -2.139 1.00 0.00 C ATOM 323 O ILE E 12 3.343 -1.188 -3.022 1.00 0.00 O ATOM 324 CB ILE E 12 5.881 -2.854 -2.869 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.985 -1.822 -3.204 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.040 -3.228 -4.113 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.432 -2.324 -2.988 1.00 0.00 C ATOM 0 H ILE E 12 3.746 -3.956 -2.036 1.00 0.00 H new ATOM 0 HA ILE E 12 5.631 -2.034 -0.855 1.00 0.00 H new ATOM 0 HB ILE E 12 6.356 -3.779 -2.541 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.873 -1.517 -4.244 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.829 -0.933 -2.593 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.698 -3.602 -4.898 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.318 -4.000 -3.846 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.511 -2.346 -4.473 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.134 -1.532 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.569 -2.601 -1.943 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.614 -3.193 -3.620 1.00 0.00 H new ATOM 339 N ALA E 13 4.898 0.068 -2.017 1.00 0.00 N ATOM 340 CA ALA E 13 4.583 1.279 -2.773 1.00 0.00 C ATOM 341 C ALA E 13 4.474 1.036 -4.263 1.00 0.00 C ATOM 342 O ALA E 13 3.517 1.462 -4.916 1.00 0.00 O ATOM 343 CB ALA E 13 5.721 2.258 -2.467 1.00 0.00 C ATOM 0 H ALA E 13 5.695 0.171 -1.389 1.00 0.00 H new ATOM 0 HA ALA E 13 3.607 1.664 -2.478 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.551 3.192 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.754 2.454 -1.395 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.669 1.825 -2.785 1.00 0.00 H new ATOM 349 N ARG E 14 5.456 0.319 -4.816 1.00 0.00 N ATOM 350 CA ARG E 14 5.606 0.247 -6.268 1.00 0.00 C ATOM 351 C ARG E 14 4.363 -0.326 -6.926 1.00 0.00 C ATOM 352 O ARG E 14 4.124 -0.138 -8.119 1.00 0.00 O ATOM 353 CB ARG E 14 6.837 -0.587 -6.657 1.00 0.00 C ATOM 354 CG ARG E 14 7.651 -0.014 -7.809 1.00 0.00 C ATOM 355 CD ARG E 14 7.298 -0.657 -9.107 1.00 0.00 C ATOM 356 NE ARG E 14 6.189 0.019 -9.768 1.00 0.00 N ATOM 357 CZ ARG E 14 6.217 1.310 -10.103 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.344 2.014 -10.061 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.105 1.889 -10.558 1.00 0.00 N ATOM 0 H ARG E 14 6.149 -0.212 -4.288 1.00 0.00 H new ATOM 0 HA ARG E 14 5.747 1.266 -6.628 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.484 -0.685 -5.785 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.509 -1.592 -6.925 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.480 1.060 -7.877 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.713 -0.155 -7.610 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.169 -0.651 -9.763 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.035 -1.701 -8.935 1.00 0.00 H new ATOM 0 HE ARG E 14 5.351 -0.521 -9.985 1.00 0.00 H new ATOM 0 HH11 ARG E 14 8.213 1.568 -9.768 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.339 3.000 -10.322 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.246 1.345 -10.646 1.00 0.00 H new ATOM 0 HH22 ARG E 14 5.113 2.875 -10.818 1.00 0.00 H new ATOM 373 N ASN E 15 3.471 -0.859 -6.086 1.00 0.00 N ATOM 374 CA ASN E 15 2.374 -1.689 -6.635 1.00 0.00 C ATOM 375 C ASN E 15 1.043 -1.238 -6.082 1.00 0.00 C ATOM 376 O ASN E 15 0.054 -1.985 -6.107 1.00 0.00 O ATOM 377 CB ASN E 15 2.752 -3.152 -6.531 1.00 0.00 C ATOM 378 CG ASN E 15 1.928 -4.037 -5.634 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.346 -5.040 -6.084 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.840 -3.678 -4.351 1.00 0.00 N ATOM 0 H ASN E 15 3.474 -0.745 -5.072 1.00 0.00 H new ATOM 0 HA ASN E 15 2.229 -1.547 -7.706 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.723 -3.576 -7.535 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.787 -3.205 -6.192 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.281 -4.233 -3.703 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.332 -2.849 -4.019 1.00 0.00 H new ATOM 387 N CYS E 16 1.019 -0.056 -5.478 1.00 0.00 N ATOM 388 CA CYS E 16 -0.070 0.305 -4.556 1.00 0.00 C ATOM 389 C CYS E 16 -1.243 0.869 -5.339 1.00 0.00 C ATOM 390 O CYS E 16 -1.079 1.715 -6.218 1.00 0.00 O ATOM 391 CB CYS E 16 0.462 1.289 -3.514 1.00 0.00 C ATOM 392 SG CYS E 16 -0.649 1.616 -2.135 1.00 0.00 S ATOM 0 H CYS E 16 1.728 0.666 -5.603 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.432 -0.577 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.402 0.903 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.688 2.233 -4.010 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.169 1.077 -1.054 1.00 0.00 H new ATOM 397 N ARG E 17 -2.449 0.488 -4.920 1.00 0.00 N ATOM 398 CA ARG E 17 -3.665 1.088 -5.454 1.00 0.00 C ATOM 399 C ARG E 17 -4.145 2.215 -4.545 1.00 0.00 C ATOM 400 O ARG E 17 -4.859 3.118 -4.983 1.00 0.00 O ATOM 401 CB ARG E 17 -4.782 0.048 -5.623 1.00 0.00 C ATOM 402 CG ARG E 17 -6.059 0.586 -6.251 1.00 0.00 C ATOM 403 CD ARG E 17 -7.050 0.999 -5.215 1.00 0.00 C ATOM 404 NE ARG E 17 -7.933 -0.095 -4.836 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.121 0.093 -4.256 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.492 1.285 -3.799 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.929 -0.953 -4.077 1.00 0.00 N ATOM 0 H ARG E 17 -2.607 -0.231 -4.214 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.425 1.492 -6.438 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.408 -0.771 -6.237 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.022 -0.370 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.821 1.438 -6.887 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.499 -0.178 -6.892 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.522 1.361 -4.333 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.645 1.830 -5.594 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.630 -1.051 -5.022 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.863 2.083 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.405 1.401 -3.360 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.636 -1.881 -4.382 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.839 -0.824 -3.635 1.00 0.00 H new ATOM 421 N ALA E 18 -3.940 2.024 -3.244 1.00 0.00 N ATOM 422 CA ALA E 18 -4.558 2.879 -2.239 1.00 0.00 C ATOM 423 C ALA E 18 -6.079 2.780 -2.324 1.00 0.00 C ATOM 424 O ALA E 18 -6.699 3.533 -3.090 1.00 0.00 O ATOM 425 CB ALA E 18 -4.091 4.321 -2.410 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.660 1.828 -1.783 1.00 0.00 O ATOM 0 H ALA E 18 -3.350 1.284 -2.863 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.251 2.540 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.561 4.948 -1.652 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.008 4.368 -2.299 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.370 4.679 -3.401 1.00 0.00 H new