USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 224 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: A 25 THR OG1 : rot -54:sc= 1.53 USER MOD Set 1.2: A 27 CYS SG : rot -78:sc= 0.446 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.66 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.798 K(o=-0.14,f=0.54) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 85:sc= 1.2 USER MOD Single : A 23 SER OG : rot 101:sc= 1.21 USER MOD Single : A 26 LYS NZ :NH3+ -172:sc=-0.00503 (180deg=-0.0834) USER MOD Single : A 48 ASN : amide:sc= -1.57! K(o=-1.6!,f=0.27) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00127 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -117:sc= -0.705 (180deg=-2.57!) USER MOD Single : A 57 THR OG1 : rot -125:sc= 0.102 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.659 -0.880 -1.176 1.00 0.00 N ATOM 110 CA SER A 12 16.604 -1.531 0.120 1.00 0.00 C ATOM 111 C SER A 12 15.422 -2.506 0.106 1.00 0.00 C ATOM 112 O SER A 12 14.682 -2.534 -0.876 1.00 0.00 O ATOM 113 CB SER A 12 16.448 -0.452 1.196 1.00 0.00 C ATOM 114 OG SER A 12 15.085 -0.204 1.479 1.00 0.00 O ATOM 0 HA SER A 12 17.512 -2.093 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.960 -0.766 2.106 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.926 0.469 0.863 1.00 0.00 H new ATOM 0 HG SER A 12 15.015 0.488 2.170 1.00 0.00 H new ATOM 120 N PRO A 13 15.212 -3.311 1.154 1.00 0.00 N ATOM 121 CA PRO A 13 14.120 -4.272 1.187 1.00 0.00 C ATOM 122 C PRO A 13 12.787 -3.543 1.266 1.00 0.00 C ATOM 123 O PRO A 13 11.773 -4.013 0.755 1.00 0.00 O ATOM 124 CB PRO A 13 14.332 -5.050 2.481 1.00 0.00 C ATOM 125 CG PRO A 13 15.017 -4.021 3.379 1.00 0.00 C ATOM 126 CD PRO A 13 15.962 -3.345 2.391 1.00 0.00 C ATOM 0 HA PRO A 13 14.107 -4.907 0.301 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.389 -5.395 2.906 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.954 -5.932 2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.307 -3.318 3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.552 -4.488 4.206 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.233 -2.342 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.890 -3.906 2.279 1.00 0.00 H new ATOM 134 N GLU A 14 12.805 -2.379 1.915 1.00 0.00 N ATOM 135 CA GLU A 14 11.630 -1.550 2.059 1.00 0.00 C ATOM 136 C GLU A 14 11.381 -0.820 0.748 1.00 0.00 C ATOM 137 O GLU A 14 10.235 -0.604 0.367 1.00 0.00 O ATOM 138 CB GLU A 14 11.863 -0.558 3.199 1.00 0.00 C ATOM 139 CG GLU A 14 11.955 -1.254 4.551 1.00 0.00 C ATOM 140 CD GLU A 14 12.256 -0.253 5.665 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.413 0.642 5.891 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.333 -0.392 6.289 1.00 0.00 O ATOM 0 H GLU A 14 13.641 -1.992 2.353 1.00 0.00 H new ATOM 0 HA GLU A 14 10.755 -2.156 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.782 -0.002 3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.050 0.168 3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.018 -1.768 4.763 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.736 -2.014 4.520 1.00 0.00 H new ATOM 149 N GLN A 15 12.453 -0.443 0.047 1.00 0.00 N ATOM 150 CA GLN A 15 12.354 0.297 -1.198 1.00 0.00 C ATOM 151 C GLN A 15 11.735 -0.561 -2.284 1.00 0.00 C ATOM 152 O GLN A 15 11.049 -0.059 -3.168 1.00 0.00 O ATOM 153 CB GLN A 15 13.753 0.749 -1.622 1.00 0.00 C ATOM 154 CG GLN A 15 13.779 2.266 -1.747 1.00 0.00 C ATOM 155 CD GLN A 15 13.268 2.886 -0.452 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.507 3.852 -0.461 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.689 2.320 0.675 1.00 0.00 N ATOM 0 H GLN A 15 13.411 -0.646 0.333 1.00 0.00 H new ATOM 0 HA GLN A 15 11.714 1.166 -1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.491 0.421 -0.890 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.023 0.290 -2.573 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.793 2.608 -1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.159 2.584 -2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.320 1.520 0.639 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.381 2.686 1.576 1.00 0.00 H new ATOM 166 N GLU A 16 11.982 -1.867 -2.211 1.00 0.00 N ATOM 167 CA GLU A 16 11.473 -2.768 -3.232 1.00 0.00 C ATOM 168 C GLU A 16 9.953 -2.870 -3.146 1.00 0.00 C ATOM 169 O GLU A 16 9.293 -3.152 -4.146 1.00 0.00 O ATOM 170 CB GLU A 16 12.093 -4.152 -3.050 1.00 0.00 C ATOM 171 CG GLU A 16 13.540 -4.165 -3.536 1.00 0.00 C ATOM 172 CD GLU A 16 13.622 -4.033 -5.056 1.00 0.00 C ATOM 173 OE1 GLU A 16 12.957 -4.840 -5.747 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.346 -3.125 -5.522 1.00 0.00 O ATOM 0 H GLU A 16 12.521 -2.315 -1.470 1.00 0.00 H new ATOM 0 HA GLU A 16 11.741 -2.374 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.055 -4.437 -1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.512 -4.891 -3.602 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.089 -3.348 -3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.021 -5.092 -3.224 1.00 0.00 H new ATOM 181 N ALA A 17 9.402 -2.637 -1.953 1.00 0.00 N ATOM 182 CA ALA A 17 7.962 -2.629 -1.748 1.00 0.00 C ATOM 183 C ALA A 17 7.382 -1.213 -1.791 1.00 0.00 C ATOM 184 O ALA A 17 6.210 -1.045 -2.117 1.00 0.00 O ATOM 185 CB ALA A 17 7.662 -3.304 -0.412 1.00 0.00 C ATOM 0 H ALA A 17 9.943 -2.450 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 17 7.485 -3.178 -2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.586 -3.308 -0.240 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.030 -4.330 -0.432 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.156 -2.757 0.391 1.00 0.00 H new ATOM 191 N ILE A 18 8.187 -0.195 -1.471 1.00 0.00 N ATOM 192 CA ILE A 18 7.728 1.189 -1.431 1.00 0.00 C ATOM 193 C ILE A 18 7.686 1.803 -2.828 1.00 0.00 C ATOM 194 O ILE A 18 6.818 2.629 -3.105 1.00 0.00 O ATOM 195 CB ILE A 18 8.640 1.987 -0.484 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.308 1.607 0.965 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.477 3.494 -0.684 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.394 2.069 1.937 1.00 0.00 C ATOM 0 H ILE A 18 9.172 -0.311 -1.234 1.00 0.00 H new ATOM 0 HA ILE A 18 6.707 1.221 -1.052 1.00 0.00 H new ATOM 0 HB ILE A 18 9.677 1.739 -0.708 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.354 2.052 1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.190 0.526 1.039 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.137 4.026 0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.735 3.755 -1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.443 3.778 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.121 1.780 2.952 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.343 1.603 1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.494 3.153 1.882 1.00 0.00 H new ATOM 210 N GLU A 19 8.602 1.422 -3.725 1.00 0.00 N ATOM 211 CA GLU A 19 8.619 2.003 -5.059 1.00 0.00 C ATOM 212 C GLU A 19 7.383 1.574 -5.846 1.00 0.00 C ATOM 213 O GLU A 19 6.882 2.349 -6.660 1.00 0.00 O ATOM 214 CB GLU A 19 9.902 1.603 -5.791 1.00 0.00 C ATOM 215 CG GLU A 19 11.101 2.373 -5.234 1.00 0.00 C ATOM 216 CD GLU A 19 12.403 1.903 -5.878 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.765 2.456 -6.941 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.037 0.992 -5.303 1.00 0.00 O ATOM 0 H GLU A 19 9.327 0.726 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 19 8.599 3.089 -4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.069 0.531 -5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.797 1.804 -6.857 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.967 3.440 -5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.156 2.236 -4.154 1.00 0.00 H new ATOM 225 N SER A 20 6.880 0.358 -5.618 1.00 0.00 N ATOM 226 CA SER A 20 5.694 -0.141 -6.298 1.00 0.00 C ATOM 227 C SER A 20 4.414 0.365 -5.639 1.00 0.00 C ATOM 228 O SER A 20 3.363 0.393 -6.271 1.00 0.00 O ATOM 229 CB SER A 20 5.740 -1.665 -6.254 1.00 0.00 C ATOM 230 OG SER A 20 6.848 -2.134 -6.991 1.00 0.00 O ATOM 0 H SER A 20 7.287 -0.303 -4.957 1.00 0.00 H new ATOM 0 HA SER A 20 5.687 0.219 -7.327 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.809 -2.006 -5.221 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.818 -2.077 -6.665 1.00 0.00 H new ATOM 0 HG SER A 20 6.873 -3.113 -6.957 1.00 0.00 H new ATOM 236 N PHE A 21 4.495 0.771 -4.368 1.00 0.00 N ATOM 237 CA PHE A 21 3.354 1.321 -3.651 1.00 0.00 C ATOM 238 C PHE A 21 3.093 2.737 -4.148 1.00 0.00 C ATOM 239 O PHE A 21 1.957 3.112 -4.425 1.00 0.00 O ATOM 240 CB PHE A 21 3.686 1.318 -2.161 1.00 0.00 C ATOM 241 CG PHE A 21 2.537 1.646 -1.226 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.959 2.927 -1.231 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.041 0.673 -0.343 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.894 3.226 -0.374 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.976 0.973 0.517 1.00 0.00 C ATOM 246 CZ PHE A 21 0.400 2.249 0.498 1.00 0.00 C ATOM 0 H PHE A 21 5.351 0.726 -3.815 1.00 0.00 H new ATOM 0 HA PHE A 21 2.456 0.726 -3.821 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.075 0.334 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.488 2.035 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.339 3.685 -1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.483 -0.312 -0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.453 4.212 -0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.600 0.220 1.194 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.425 2.479 1.156 1.00 0.00 H new ATOM 256 N THR A 22 4.170 3.517 -4.257 1.00 0.00 N ATOM 257 CA THR A 22 4.114 4.892 -4.744 1.00 0.00 C ATOM 258 C THR A 22 3.916 4.927 -6.260 1.00 0.00 C ATOM 259 O THR A 22 3.726 5.996 -6.841 1.00 0.00 O ATOM 260 CB THR A 22 5.415 5.625 -4.408 1.00 0.00 C ATOM 261 OG1 THR A 22 5.965 5.181 -3.182 1.00 0.00 O ATOM 262 CG2 THR A 22 5.172 7.128 -4.268 1.00 0.00 C ATOM 0 H THR A 22 5.110 3.209 -4.008 1.00 0.00 H new ATOM 0 HA THR A 22 3.270 5.381 -4.257 1.00 0.00 H new ATOM 0 HB THR A 22 6.103 5.414 -5.227 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.504 4.377 -3.337 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.111 7.628 -4.029 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.780 7.522 -5.205 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.452 7.307 -3.469 1.00 0.00 H new ATOM 270 N SER A 23 3.958 3.762 -6.915 1.00 0.00 N ATOM 271 CA SER A 23 3.700 3.686 -8.343 1.00 0.00 C ATOM 272 C SER A 23 2.216 3.477 -8.613 1.00 0.00 C ATOM 273 O SER A 23 1.747 3.705 -9.727 1.00 0.00 O ATOM 274 CB SER A 23 4.467 2.523 -8.952 1.00 0.00 C ATOM 275 OG SER A 23 5.853 2.789 -8.981 1.00 0.00 O ATOM 0 H SER A 23 4.168 2.866 -6.475 1.00 0.00 H new ATOM 0 HA SER A 23 4.023 4.626 -8.791 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.279 1.617 -8.375 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.108 2.336 -9.964 1.00 0.00 H new ATOM 0 HG SER A 23 6.291 2.322 -8.239 1.00 0.00 H new ATOM 281 N LEU A 24 1.475 3.045 -7.589 1.00 0.00 N ATOM 282 CA LEU A 24 0.061 2.735 -7.700 1.00 0.00 C ATOM 283 C LEU A 24 -0.774 3.697 -6.863 1.00 0.00 C ATOM 284 O LEU A 24 -1.985 3.797 -7.058 1.00 0.00 O ATOM 285 CB LEU A 24 -0.148 1.294 -7.252 1.00 0.00 C ATOM 286 CG LEU A 24 0.483 0.287 -8.222 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.340 -1.120 -7.648 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.200 0.326 -9.585 1.00 0.00 C ATOM 0 H LEU A 24 1.851 2.901 -6.652 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.264 2.849 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.282 1.158 -6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.216 1.093 -7.167 1.00 0.00 H new ATOM 0 HG LEU A 24 1.533 0.551 -8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.787 -1.840 -8.334 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.847 -1.173 -6.685 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.716 -1.353 -7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.271 -0.399 -10.249 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.256 0.081 -9.470 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.104 1.324 -10.012 1.00 0.00 H new ATOM 300 N THR A 25 -0.125 4.400 -5.936 1.00 0.00 N ATOM 301 CA THR A 25 -0.738 5.468 -5.166 1.00 0.00 C ATOM 302 C THR A 25 0.167 6.691 -5.263 1.00 0.00 C ATOM 303 O THR A 25 1.352 6.554 -5.561 1.00 0.00 O ATOM 304 CB THR A 25 -0.953 5.063 -3.704 1.00 0.00 C ATOM 305 OG1 THR A 25 0.296 4.893 -3.076 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.761 3.775 -3.584 1.00 0.00 C ATOM 0 H THR A 25 0.854 4.237 -5.700 1.00 0.00 H new ATOM 0 HA THR A 25 -1.725 5.691 -5.572 1.00 0.00 H new ATOM 0 HB THR A 25 -1.517 5.858 -3.217 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.837 4.258 -3.590 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.891 3.523 -2.531 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.738 3.914 -4.047 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.233 2.966 -4.088 1.00 0.00 H new ATOM 314 N LYS A 26 -0.369 7.888 -5.019 1.00 0.00 N ATOM 315 CA LYS A 26 0.389 9.122 -5.190 1.00 0.00 C ATOM 316 C LYS A 26 0.732 9.769 -3.851 1.00 0.00 C ATOM 317 O LYS A 26 0.941 10.979 -3.778 1.00 0.00 O ATOM 318 CB LYS A 26 -0.335 10.060 -6.161 1.00 0.00 C ATOM 319 CG LYS A 26 -0.546 9.398 -7.530 1.00 0.00 C ATOM 320 CD LYS A 26 0.765 8.939 -8.185 1.00 0.00 C ATOM 321 CE LYS A 26 1.737 10.105 -8.395 1.00 0.00 C ATOM 322 NZ LYS A 26 1.186 11.113 -9.318 1.00 0.00 N ATOM 0 H LYS A 26 -1.328 8.026 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 26 1.352 8.884 -5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.299 10.346 -5.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.243 10.976 -6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.207 8.539 -7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.050 10.101 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.237 8.181 -7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.547 8.471 -9.145 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.958 10.572 -7.435 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.680 9.727 -8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.919 11.816 -9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.873 10.647 -10.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.377 11.588 -8.870 1.00 0.00 H new ATOM 336 N CYS A 27 0.789 8.963 -2.789 1.00 0.00 N ATOM 337 CA CYS A 27 1.220 9.415 -1.477 1.00 0.00 C ATOM 338 C CYS A 27 2.744 9.550 -1.458 1.00 0.00 C ATOM 339 O CYS A 27 3.414 9.280 -2.454 1.00 0.00 O ATOM 340 CB CYS A 27 0.729 8.433 -0.410 1.00 0.00 C ATOM 341 SG CYS A 27 1.512 6.813 -0.639 1.00 0.00 S ATOM 0 H CYS A 27 0.535 7.976 -2.821 1.00 0.00 H new ATOM 0 HA CYS A 27 0.791 10.393 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.959 8.819 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.355 8.333 -0.469 1.00 0.00 H new ATOM 0 HG CYS A 27 0.932 6.185 -1.618 1.00 0.00 H new ATOM 347 N ASP A 28 3.303 9.970 -0.321 1.00 0.00 N ATOM 348 CA ASP A 28 4.744 10.095 -0.174 1.00 0.00 C ATOM 349 C ASP A 28 5.351 8.733 0.170 1.00 0.00 C ATOM 350 O ASP A 28 4.700 7.942 0.855 1.00 0.00 O ATOM 351 CB ASP A 28 5.029 11.139 0.900 1.00 0.00 C ATOM 352 CG ASP A 28 6.503 11.516 0.957 1.00 0.00 C ATOM 353 OD1 ASP A 28 7.246 10.828 1.690 1.00 0.00 O ATOM 354 OD2 ASP A 28 6.879 12.487 0.261 1.00 0.00 O ATOM 0 H ASP A 28 2.772 10.229 0.511 1.00 0.00 H new ATOM 0 HA ASP A 28 5.203 10.423 -1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.435 12.031 0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.716 10.754 1.871 1.00 0.00 H new ATOM 672 N ALA A 46 -1.241 -4.290 1.476 1.00 0.00 N ATOM 673 CA ALA A 46 -0.906 -2.955 1.946 1.00 0.00 C ATOM 674 C ALA A 46 -1.652 -1.880 1.165 1.00 0.00 C ATOM 675 O ALA A 46 -1.951 -0.818 1.709 1.00 0.00 O ATOM 676 CB ALA A 46 0.595 -2.784 1.776 1.00 0.00 C ATOM 0 HA ALA A 46 -1.201 -2.845 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.889 -1.792 2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.116 -3.540 2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.857 -2.898 0.724 1.00 0.00 H new ATOM 682 N LEU A 47 -1.952 -2.141 -0.110 1.00 0.00 N ATOM 683 CA LEU A 47 -2.673 -1.179 -0.920 1.00 0.00 C ATOM 684 C LEU A 47 -4.123 -1.110 -0.463 1.00 0.00 C ATOM 685 O LEU A 47 -4.709 -0.033 -0.443 1.00 0.00 O ATOM 686 CB LEU A 47 -2.563 -1.591 -2.391 1.00 0.00 C ATOM 687 CG LEU A 47 -1.168 -1.334 -2.958 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.122 -1.857 -4.391 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.830 0.157 -2.977 1.00 0.00 C ATOM 0 H LEU A 47 -1.706 -3.005 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.243 -0.184 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.804 -2.649 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.299 -1.040 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.443 -1.842 -2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.132 -1.681 -4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.333 -2.926 -4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.868 -1.338 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.170 0.298 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.554 0.686 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.865 0.551 -1.961 1.00 0.00 H new ATOM 701 N ASN A 48 -4.707 -2.254 -0.091 1.00 0.00 N ATOM 702 CA ASN A 48 -6.085 -2.305 0.383 1.00 0.00 C ATOM 703 C ASN A 48 -6.205 -1.549 1.699 1.00 0.00 C ATOM 704 O ASN A 48 -7.246 -0.968 1.994 1.00 0.00 O ATOM 705 CB ASN A 48 -6.514 -3.760 0.582 1.00 0.00 C ATOM 706 CG ASN A 48 -5.981 -4.637 -0.530 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.636 -4.867 -1.542 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.761 -5.122 -0.326 1.00 0.00 N ATOM 0 H ASN A 48 -4.239 -3.160 -0.111 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.734 -1.840 -0.359 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.149 -4.123 1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.602 -3.822 0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.325 -5.718 -1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.261 -4.899 0.534 1.00 0.00 H new ATOM 715 N ASP A 49 -5.127 -1.558 2.488 1.00 0.00 N ATOM 716 CA ASP A 49 -5.091 -0.840 3.755 1.00 0.00 C ATOM 717 C ASP A 49 -5.126 0.663 3.506 1.00 0.00 C ATOM 718 O ASP A 49 -5.725 1.412 4.274 1.00 0.00 O ATOM 719 CB ASP A 49 -3.821 -1.249 4.504 1.00 0.00 C ATOM 720 CG ASP A 49 -3.892 -0.944 5.996 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.010 -1.006 6.558 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.819 -0.654 6.573 1.00 0.00 O ATOM 0 H ASP A 49 -4.266 -2.058 2.266 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.962 -1.092 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.649 -2.316 4.364 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.966 -0.729 4.072 1.00 0.00 H new ATOM 727 N TYR A 50 -4.486 1.111 2.426 1.00 0.00 N ATOM 728 CA TYR A 50 -4.536 2.504 2.019 1.00 0.00 C ATOM 729 C TYR A 50 -5.892 2.809 1.389 1.00 0.00 C ATOM 730 O TYR A 50 -6.386 3.930 1.470 1.00 0.00 O ATOM 731 CB TYR A 50 -3.397 2.751 1.034 1.00 0.00 C ATOM 732 CG TYR A 50 -3.252 4.195 0.608 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.525 5.094 1.403 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.845 4.630 -0.584 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.398 6.434 1.010 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.727 5.970 -0.983 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.007 6.879 -0.184 1.00 0.00 C ATOM 738 OH TYR A 50 -2.905 8.183 -0.570 1.00 0.00 O ATOM 0 H TYR A 50 -3.923 0.518 1.816 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.417 3.164 2.878 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.462 2.421 1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.557 2.136 0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.063 4.754 2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.395 3.932 -1.198 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.835 7.125 1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.187 6.304 -1.901 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.383 8.312 -1.416 1.00 0.00 H new ATOM 748 N TYR A 51 -6.497 1.801 0.760 1.00 0.00 N ATOM 749 CA TYR A 51 -7.815 1.931 0.150 1.00 0.00 C ATOM 750 C TYR A 51 -8.933 1.791 1.183 1.00 0.00 C ATOM 751 O TYR A 51 -10.109 1.830 0.827 1.00 0.00 O ATOM 752 CB TYR A 51 -7.970 0.918 -0.985 1.00 0.00 C ATOM 753 CG TYR A 51 -6.919 1.042 -2.067 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.432 2.310 -2.421 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.423 -0.107 -2.708 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.453 2.442 -3.411 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.439 0.020 -3.701 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.951 1.294 -4.059 1.00 0.00 C ATOM 759 OH TYR A 51 -4.002 1.414 -5.030 1.00 0.00 O ATOM 0 H TYR A 51 -6.085 0.873 0.661 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.900 2.934 -0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.931 -0.088 -0.568 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.956 1.039 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.816 3.190 -1.926 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.798 -1.083 -2.437 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.082 3.420 -3.679 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.054 -0.861 -4.193 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.768 0.525 -5.370 1.00 0.00 H new ATOM 769 N ASP A 52 -8.579 1.632 2.464 1.00 0.00 N ATOM 770 CA ASP A 52 -9.540 1.506 3.546 1.00 0.00 C ATOM 771 C ASP A 52 -9.508 2.703 4.496 1.00 0.00 C ATOM 772 O ASP A 52 -10.491 2.933 5.201 1.00 0.00 O ATOM 773 CB ASP A 52 -9.239 0.221 4.315 1.00 0.00 C ATOM 774 CG ASP A 52 -9.772 -1.038 3.631 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.661 -0.909 2.759 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.285 -2.133 3.991 1.00 0.00 O ATOM 0 H ASP A 52 -7.608 1.588 2.772 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.540 1.473 3.114 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.160 0.127 4.442 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.672 0.294 5.313 1.00 0.00 H new ATOM 781 N LYS A 53 -8.409 3.471 4.540 1.00 0.00 N ATOM 782 CA LYS A 53 -8.353 4.671 5.376 1.00 0.00 C ATOM 783 C LYS A 53 -7.848 5.916 4.645 1.00 0.00 C ATOM 784 O LYS A 53 -7.801 6.986 5.251 1.00 0.00 O ATOM 785 CB LYS A 53 -7.564 4.439 6.674 1.00 0.00 C ATOM 786 CG LYS A 53 -6.518 3.322 6.651 1.00 0.00 C ATOM 787 CD LYS A 53 -7.062 1.900 6.856 1.00 0.00 C ATOM 788 CE LYS A 53 -7.797 1.713 8.187 1.00 0.00 C ATOM 789 NZ LYS A 53 -9.221 2.088 8.094 1.00 0.00 N ATOM 0 H LYS A 53 -7.557 3.282 4.011 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.391 4.873 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -7.062 5.370 6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -8.276 4.223 7.471 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -5.995 3.358 5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -5.779 3.524 7.426 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.741 1.658 6.038 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.235 1.192 6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.717 0.672 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.313 2.316 8.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -9.411 2.891 8.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -9.446 2.358 7.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -9.812 1.279 8.374 1.00 0.00 H new ATOM 803 N GLU A 54 -7.471 5.818 3.368 1.00 0.00 N ATOM 804 CA GLU A 54 -6.990 6.969 2.610 1.00 0.00 C ATOM 805 C GLU A 54 -7.648 7.050 1.233 1.00 0.00 C ATOM 806 O GLU A 54 -7.216 7.831 0.385 1.00 0.00 O ATOM 807 CB GLU A 54 -5.469 6.913 2.451 1.00 0.00 C ATOM 808 CG GLU A 54 -4.738 6.961 3.795 1.00 0.00 C ATOM 809 CD GLU A 54 -4.952 8.288 4.532 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.153 9.316 3.846 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.910 8.269 5.784 1.00 0.00 O ATOM 0 H GLU A 54 -7.491 4.947 2.837 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.261 7.863 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.195 5.999 1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.140 7.748 1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.085 6.140 4.423 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.671 6.808 3.631 1.00 0.00 H new ATOM 818 N ILE A 55 -8.692 6.250 0.995 1.00 0.00 N ATOM 819 CA ILE A 55 -9.352 6.216 -0.300 1.00 0.00 C ATOM 820 C ILE A 55 -10.101 7.529 -0.558 1.00 0.00 C ATOM 821 O ILE A 55 -10.585 8.176 0.372 1.00 0.00 O ATOM 822 CB ILE A 55 -10.258 4.984 -0.376 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.816 4.829 -1.795 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.379 5.070 0.665 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.556 3.504 -1.974 1.00 0.00 C ATOM 0 H ILE A 55 -9.094 5.619 1.688 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.612 6.127 -1.095 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.669 4.096 -0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.493 5.655 -2.011 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.000 4.889 -2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.011 4.185 0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.945 5.126 1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.980 5.960 0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.936 3.434 -2.993 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.872 2.677 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.389 3.455 -1.273 1.00 0.00 H new ATOM 837 N GLY A 56 -10.199 7.929 -1.831 1.00 0.00 N ATOM 838 CA GLY A 56 -10.817 9.189 -2.221 1.00 0.00 C ATOM 839 C GLY A 56 -12.345 9.130 -2.270 1.00 0.00 C ATOM 840 O GLY A 56 -12.987 10.168 -2.436 1.00 0.00 O ATOM 0 H GLY A 56 -9.849 7.382 -2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.514 9.966 -1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.441 9.481 -3.202 1.00 0.00 H new ATOM 844 N THR A 57 -12.936 7.939 -2.128 1.00 0.00 N ATOM 845 CA THR A 57 -14.382 7.769 -2.189 1.00 0.00 C ATOM 846 C THR A 57 -14.825 6.552 -1.382 1.00 0.00 C ATOM 847 O THR A 57 -14.008 5.685 -1.061 1.00 0.00 O ATOM 848 CB THR A 57 -14.827 7.639 -3.649 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.236 7.592 -3.704 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.265 6.376 -4.302 1.00 0.00 C ATOM 0 H THR A 57 -12.423 7.072 -1.968 1.00 0.00 H new ATOM 0 HA THR A 57 -14.854 8.648 -1.750 1.00 0.00 H new ATOM 0 HB THR A 57 -14.447 8.504 -4.193 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.518 6.786 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.603 6.320 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.176 6.408 -4.278 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.615 5.499 -3.758 1.00 0.00 H new ATOM 858 N PHE A 58 -16.116 6.485 -1.051 1.00 0.00 N ATOM 859 CA PHE A 58 -16.694 5.408 -0.263 1.00 0.00 C ATOM 860 C PHE A 58 -17.838 4.728 -1.013 1.00 0.00 C ATOM 861 O PHE A 58 -18.525 3.867 -0.466 1.00 0.00 O ATOM 862 CB PHE A 58 -17.153 5.982 1.070 1.00 0.00 C ATOM 863 CG PHE A 58 -15.994 6.578 1.828 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.172 5.748 2.599 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.729 7.949 1.740 1.00 0.00 C ATOM 866 CE1 PHE A 58 -14.075 6.291 3.278 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.637 8.494 2.427 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.807 7.664 3.196 1.00 0.00 C ATOM 0 H PHE A 58 -16.796 7.192 -1.330 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.945 4.637 -0.083 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.912 6.745 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.618 5.198 1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.384 4.691 2.670 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -16.365 8.586 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.434 5.651 3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -14.434 9.553 2.365 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.963 8.083 3.724 1.00 0.00 H new ATOM 878 N THR A 59 -18.036 5.122 -2.272 1.00 0.00 N ATOM 879 CA THR A 59 -19.076 4.579 -3.130 1.00 0.00 C ATOM 880 C THR A 59 -18.583 4.443 -4.567 1.00 0.00 C ATOM 881 O THR A 59 -17.537 4.981 -4.923 1.00 0.00 O ATOM 882 CB THR A 59 -20.327 5.453 -3.045 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.377 4.861 -3.776 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.075 6.856 -3.592 1.00 0.00 C ATOM 0 H THR A 59 -17.468 5.837 -2.725 1.00 0.00 H new ATOM 0 HA THR A 59 -19.333 3.578 -2.784 1.00 0.00 H new ATOM 0 HB THR A 59 -20.597 5.535 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.176 5.425 -3.716 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.988 7.446 -3.514 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.283 7.334 -3.016 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.774 6.790 -4.637 1.00 0.00 H new