USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 Single : A 699 SER OG : rot -11:sc= 0.0783 USER MOD Single : A 701 MET CE :methyl -156:sc= -0.0741 (180deg=-0.705) USER MOD Single : A 720 THR OG1 : rot 99:sc= 1.05 USER MOD Single : A 722 HIS : no HE2:sc= 0.993 K(o=0.99,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.793 -15.452 -2.553 1.00 1.00 N ATOM 132 CA LEU A 694 42.050 -14.434 -1.553 1.00 1.00 C ATOM 133 C LEU A 694 42.329 -13.112 -2.239 1.00 1.00 C ATOM 134 O LEU A 694 41.908 -12.057 -1.772 1.00 1.00 O ATOM 135 CB LEU A 694 43.243 -14.823 -0.676 1.00 1.00 C ATOM 136 CG LEU A 694 42.875 -16.030 0.194 1.00 1.00 C ATOM 137 CD1 LEU A 694 44.124 -16.539 0.913 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.815 -15.637 1.234 1.00 1.00 C ATOM 0 HA LEU A 694 41.171 -14.340 -0.916 1.00 1.00 H new ATOM 0 HB2 LEU A 694 44.103 -15.062 -1.301 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.532 -13.983 -0.045 1.00 1.00 H new ATOM 0 HG LEU A 694 42.470 -16.814 -0.446 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.863 -17.397 1.532 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.872 -16.836 0.177 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.529 -15.747 1.543 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.564 -16.505 1.844 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.208 -14.846 1.873 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.920 -15.281 0.724 1.00 1.00 H new ATOM 150 N VAL A 695 43.049 -13.178 -3.350 1.00 1.00 N ATOM 151 CA VAL A 695 43.396 -11.975 -4.098 1.00 1.00 C ATOM 152 C VAL A 695 42.134 -11.306 -4.599 1.00 1.00 C ATOM 153 O VAL A 695 41.964 -10.092 -4.474 1.00 1.00 O ATOM 154 CB VAL A 695 44.296 -12.333 -5.282 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.478 -11.106 -6.177 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.661 -12.791 -4.764 1.00 1.00 C ATOM 0 H VAL A 695 43.403 -14.046 -3.753 1.00 1.00 H new ATOM 0 HA VAL A 695 43.932 -11.290 -3.441 1.00 1.00 H new ATOM 0 HB VAL A 695 43.835 -13.136 -5.857 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.119 -11.363 -7.020 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.507 -10.778 -6.547 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.938 -10.302 -5.603 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.303 -13.046 -5.607 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.120 -11.987 -4.189 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.533 -13.666 -4.127 1.00 1.00 H new ATOM 166 N VAL A 696 41.241 -12.114 -5.145 1.00 1.00 N ATOM 167 CA VAL A 696 39.979 -11.608 -5.646 1.00 1.00 C ATOM 168 C VAL A 696 39.171 -11.037 -4.493 1.00 1.00 C ATOM 169 O VAL A 696 38.568 -9.972 -4.609 1.00 1.00 O ATOM 170 CB VAL A 696 39.192 -12.732 -6.323 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.788 -12.234 -6.670 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.912 -13.157 -7.604 1.00 1.00 C ATOM 0 H VAL A 696 41.368 -13.120 -5.252 1.00 1.00 H new ATOM 0 HA VAL A 696 40.173 -10.825 -6.379 1.00 1.00 H new ATOM 0 HB VAL A 696 39.119 -13.583 -5.646 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.227 -13.034 -7.152 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.274 -11.929 -5.758 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.861 -11.383 -7.347 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.352 -13.958 -8.087 1.00 1.00 H new ATOM 0 HG22 VAL A 696 39.984 -12.305 -8.280 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.913 -13.511 -7.358 1.00 1.00 H new ATOM 182 N LEU A 697 39.148 -11.757 -3.378 1.00 1.00 N ATOM 183 CA LEU A 697 38.388 -11.304 -2.215 1.00 1.00 C ATOM 184 C LEU A 697 38.920 -9.984 -1.653 1.00 1.00 C ATOM 185 O LEU A 697 38.145 -9.101 -1.295 1.00 1.00 O ATOM 186 CB LEU A 697 38.412 -12.373 -1.118 1.00 1.00 C ATOM 187 CG LEU A 697 37.563 -13.576 -1.549 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.797 -14.737 -0.582 1.00 1.00 C ATOM 189 CD2 LEU A 697 36.072 -13.207 -1.545 1.00 1.00 C ATOM 0 H LEU A 697 39.638 -12.643 -3.253 1.00 1.00 H new ATOM 0 HA LEU A 697 37.364 -11.136 -2.548 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.438 -12.689 -0.927 1.00 1.00 H new ATOM 0 HB3 LEU A 697 38.027 -11.960 -0.186 1.00 1.00 H new ATOM 0 HG LEU A 697 37.854 -13.868 -2.558 1.00 1.00 H new ATOM 0 HD11 LEU A 697 37.194 -15.592 -0.888 1.00 1.00 H new ATOM 0 HD12 LEU A 697 38.851 -15.014 -0.594 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.513 -14.434 0.426 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.483 -14.071 -1.853 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.775 -12.904 -0.541 1.00 1.00 H new ATOM 0 HD23 LEU A 697 35.899 -12.384 -2.238 1.00 1.00 H new ATOM 201 N LEU A 698 40.238 -9.847 -1.578 1.00 1.00 N ATOM 202 CA LEU A 698 40.836 -8.620 -1.058 1.00 1.00 C ATOM 203 C LEU A 698 40.493 -7.457 -1.966 1.00 1.00 C ATOM 204 O LEU A 698 40.140 -6.371 -1.507 1.00 1.00 O ATOM 205 CB LEU A 698 42.356 -8.766 -0.949 1.00 1.00 C ATOM 206 CG LEU A 698 42.700 -9.740 0.185 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.192 -10.077 0.131 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.375 -9.110 1.547 1.00 1.00 C ATOM 0 H LEU A 698 40.908 -10.560 -1.866 1.00 1.00 H new ATOM 0 HA LEU A 698 40.434 -8.431 -0.063 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.765 -9.130 -1.891 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.812 -7.794 -0.758 1.00 1.00 H new ATOM 0 HG LEU A 698 42.108 -10.647 0.061 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.438 -10.769 0.936 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.426 -10.538 -0.828 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.776 -9.164 0.246 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.624 -9.813 2.342 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.957 -8.197 1.674 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.312 -8.872 1.593 1.00 1.00 H new ATOM 220 N SER A 699 40.581 -7.704 -3.263 1.00 1.00 N ATOM 221 CA SER A 699 40.261 -6.692 -4.245 1.00 1.00 C ATOM 222 C SER A 699 38.796 -6.305 -4.134 1.00 1.00 C ATOM 223 O SER A 699 38.431 -5.150 -4.345 1.00 1.00 O ATOM 224 CB SER A 699 40.561 -7.231 -5.641 1.00 1.00 C ATOM 225 OG SER A 699 39.790 -8.403 -5.856 1.00 1.00 O ATOM 0 H SER A 699 40.872 -8.599 -3.656 1.00 1.00 H new ATOM 0 HA SER A 699 40.868 -5.805 -4.064 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.323 -6.480 -6.394 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.623 -7.455 -5.738 1.00 1.00 H new ATOM 0 HG SER A 699 39.391 -8.692 -5.009 1.00 1.00 H new ATOM 231 N VAL A 700 37.960 -7.282 -3.790 1.00 1.00 N ATOM 232 CA VAL A 700 36.528 -7.031 -3.641 1.00 1.00 C ATOM 233 C VAL A 700 36.294 -6.090 -2.475 1.00 1.00 C ATOM 234 O VAL A 700 35.527 -5.135 -2.573 1.00 1.00 O ATOM 235 CB VAL A 700 35.772 -8.340 -3.413 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.314 -8.034 -3.068 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.828 -9.187 -4.685 1.00 1.00 C ATOM 0 H VAL A 700 38.245 -8.245 -3.611 1.00 1.00 H new ATOM 0 HA VAL A 700 36.156 -6.573 -4.558 1.00 1.00 H new ATOM 0 HB VAL A 700 36.232 -8.887 -2.590 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.775 -8.967 -2.905 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.274 -7.429 -2.162 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.853 -7.487 -3.890 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.289 -10.121 -4.524 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.368 -8.639 -5.507 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.867 -9.405 -4.931 1.00 1.00 H new ATOM 247 N MET A 701 36.974 -6.368 -1.373 1.00 1.00 N ATOM 248 CA MET A 701 36.847 -5.542 -0.189 1.00 1.00 C ATOM 249 C MET A 701 37.368 -4.144 -0.479 1.00 1.00 C ATOM 250 O MET A 701 36.801 -3.156 -0.009 1.00 1.00 O ATOM 251 CB MET A 701 37.631 -6.151 0.980 1.00 1.00 C ATOM 252 CG MET A 701 37.029 -7.504 1.381 1.00 1.00 C ATOM 253 SD MET A 701 35.321 -7.285 1.951 1.00 1.00 S ATOM 254 CE MET A 701 35.684 -6.454 3.518 1.00 1.00 C ATOM 0 H MET A 701 37.615 -7.155 -1.277 1.00 1.00 H new ATOM 0 HA MET A 701 35.794 -5.489 0.086 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.676 -6.280 0.697 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.613 -5.471 1.832 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.052 -8.187 0.532 1.00 1.00 H new ATOM 0 HG3 MET A 701 37.628 -7.957 2.171 1.00 1.00 H new ATOM 0 HE1 MET A 701 34.855 -6.603 4.210 1.00 1.00 H new ATOM 0 HE2 MET A 701 36.595 -6.870 3.948 1.00 1.00 H new ATOM 0 HE3 MET A 701 35.821 -5.387 3.341 1.00 1.00 H new ATOM 264 N GLY A 702 38.448 -4.060 -1.256 1.00 1.00 N ATOM 265 CA GLY A 702 39.018 -2.762 -1.596 1.00 1.00 C ATOM 266 C GLY A 702 38.025 -1.937 -2.407 1.00 1.00 C ATOM 267 O GLY A 702 37.879 -0.736 -2.172 1.00 1.00 O ATOM 0 H GLY A 702 38.937 -4.862 -1.655 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.286 -2.226 -0.685 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.936 -2.900 -2.167 1.00 1.00 H new ATOM 271 N ALA A 703 37.344 -2.585 -3.365 1.00 1.00 N ATOM 272 CA ALA A 703 36.381 -1.896 -4.208 1.00 1.00 C ATOM 273 C ALA A 703 35.231 -1.358 -3.378 1.00 1.00 C ATOM 274 O ALA A 703 34.755 -0.248 -3.624 1.00 1.00 O ATOM 275 CB ALA A 703 35.833 -2.861 -5.261 1.00 1.00 C ATOM 0 H ALA A 703 37.448 -3.579 -3.567 1.00 1.00 H new ATOM 0 HA ALA A 703 36.886 -1.062 -4.696 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.111 -2.341 -5.891 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.653 -3.231 -5.877 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.344 -3.700 -4.766 1.00 1.00 H new ATOM 281 N ILE A 704 34.784 -2.146 -2.396 1.00 1.00 N ATOM 282 CA ILE A 704 33.668 -1.717 -1.543 1.00 1.00 C ATOM 283 C ILE A 704 34.060 -0.451 -0.760 1.00 1.00 C ATOM 284 O ILE A 704 33.267 0.488 -0.594 1.00 1.00 O ATOM 285 CB ILE A 704 33.299 -2.832 -0.566 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.725 -4.025 -1.339 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.239 -2.307 0.414 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.610 -5.231 -0.404 1.00 1.00 C ATOM 0 H ILE A 704 35.166 -3.065 -2.173 1.00 1.00 H new ATOM 0 HA ILE A 704 32.808 -1.495 -2.174 1.00 1.00 H new ATOM 0 HB ILE A 704 34.188 -3.149 -0.020 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.746 -3.772 -1.745 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.368 -4.267 -2.185 1.00 1.00 H new ATOM 0 HG21 ILE A 704 31.969 -3.096 1.116 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.641 -1.455 0.963 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.353 -1.996 -0.140 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.202 -6.080 -0.953 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.597 -5.488 -0.019 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.949 -4.985 0.427 1.00 1.00 H new ATOM 300 N LEU A 705 35.275 -0.435 -0.235 1.00 1.00 N ATOM 301 CA LEU A 705 35.719 0.723 0.555 1.00 1.00 C ATOM 302 C LEU A 705 35.739 1.998 -0.305 1.00 1.00 C ATOM 303 O LEU A 705 35.344 3.079 0.141 1.00 1.00 O ATOM 304 CB LEU A 705 37.120 0.470 1.116 1.00 1.00 C ATOM 305 CG LEU A 705 37.068 -0.639 2.181 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.492 -1.016 2.598 1.00 1.00 C ATOM 307 CD2 LEU A 705 36.294 -0.158 3.415 1.00 1.00 C ATOM 0 H LEU A 705 35.961 -1.184 -0.332 1.00 1.00 H new ATOM 0 HA LEU A 705 35.015 0.862 1.375 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.796 0.181 0.311 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.517 1.387 1.553 1.00 1.00 H new ATOM 0 HG LEU A 705 36.562 -1.507 1.758 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.454 -1.802 3.353 1.00 1.00 H new ATOM 0 HD12 LEU A 705 39.043 -1.374 1.728 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.994 -0.141 3.010 1.00 1.00 H new ATOM 0 HD21 LEU A 705 36.266 -0.953 4.160 1.00 1.00 H new ATOM 0 HD22 LEU A 705 36.789 0.717 3.837 1.00 1.00 H new ATOM 0 HD23 LEU A 705 35.276 0.105 3.126 1.00 1.00 H new ATOM 319 N LEU A 706 36.210 1.865 -1.532 1.00 1.00 N ATOM 320 CA LEU A 706 36.281 3.016 -2.437 1.00 1.00 C ATOM 321 C LEU A 706 34.891 3.559 -2.729 1.00 1.00 C ATOM 322 O LEU A 706 34.687 4.771 -2.799 1.00 1.00 O ATOM 323 CB LEU A 706 36.974 2.620 -3.744 1.00 1.00 C ATOM 324 CG LEU A 706 38.469 2.391 -3.495 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.103 1.800 -4.755 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.164 3.714 -3.152 1.00 1.00 C ATOM 0 H LEU A 706 36.547 0.987 -1.928 1.00 1.00 H new ATOM 0 HA LEU A 706 36.862 3.798 -1.949 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.521 1.714 -4.146 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.837 3.403 -4.490 1.00 1.00 H new ATOM 0 HG LEU A 706 38.587 1.704 -2.657 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.167 1.635 -4.584 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.622 0.851 -4.994 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.972 2.492 -5.587 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.225 3.533 -2.978 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.046 4.413 -3.980 1.00 1.00 H new ATOM 0 HD23 LEU A 706 38.716 4.138 -2.253 1.00 1.00 H new ATOM 338 N ILE A 707 33.946 2.654 -2.916 1.00 1.00 N ATOM 339 CA ILE A 707 32.561 3.035 -3.215 1.00 1.00 C ATOM 340 C ILE A 707 31.931 3.817 -2.061 1.00 1.00 C ATOM 341 O ILE A 707 31.230 4.804 -2.282 1.00 1.00 O ATOM 342 CB ILE A 707 31.719 1.788 -3.519 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.178 1.171 -4.847 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.243 2.175 -3.610 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.548 -0.213 -5.026 1.00 1.00 C ATOM 0 H ILE A 707 34.105 1.648 -2.868 1.00 1.00 H new ATOM 0 HA ILE A 707 32.580 3.682 -4.092 1.00 1.00 H new ATOM 0 HB ILE A 707 31.849 1.058 -2.720 1.00 1.00 H new ATOM 0 HG12 ILE A 707 31.894 1.819 -5.676 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.265 1.090 -4.864 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.647 1.288 -3.826 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.921 2.607 -2.662 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.107 2.906 -4.407 1.00 1.00 H new ATOM 0 HD11 ILE A 707 31.879 -0.644 -5.971 1.00 1.00 H new ATOM 0 HD12 ILE A 707 31.854 -0.861 -4.205 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.462 -0.121 -5.030 1.00 1.00 H new ATOM 357 N GLY A 708 32.165 3.355 -0.836 1.00 1.00 N ATOM 358 CA GLY A 708 31.604 4.007 0.346 1.00 1.00 C ATOM 359 C GLY A 708 32.249 5.376 0.566 1.00 1.00 C ATOM 360 O GLY A 708 31.561 6.370 0.808 1.00 1.00 O ATOM 0 H GLY A 708 32.737 2.535 -0.635 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.527 4.122 0.227 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.763 3.380 1.223 1.00 1.00 H new ATOM 364 N LEU A 709 33.575 5.426 0.469 1.00 1.00 N ATOM 365 CA LEU A 709 34.317 6.671 0.633 1.00 1.00 C ATOM 366 C LEU A 709 34.043 7.631 -0.518 1.00 1.00 C ATOM 367 O LEU A 709 34.029 8.848 -0.342 1.00 1.00 O ATOM 368 CB LEU A 709 35.819 6.399 0.744 1.00 1.00 C ATOM 369 CG LEU A 709 36.207 6.132 2.208 1.00 1.00 C ATOM 370 CD1 LEU A 709 35.459 4.914 2.758 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.712 5.875 2.285 1.00 1.00 C ATOM 0 H LEU A 709 34.160 4.613 0.276 1.00 1.00 H new ATOM 0 HA LEU A 709 33.977 7.137 1.558 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.086 5.541 0.128 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.379 7.253 0.362 1.00 1.00 H new ATOM 0 HG LEU A 709 35.938 7.003 2.806 1.00 1.00 H new ATOM 0 HD11 LEU A 709 35.750 4.746 3.795 1.00 1.00 H new ATOM 0 HD12 LEU A 709 34.385 5.093 2.707 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.708 4.035 2.164 1.00 1.00 H new ATOM 0 HD21 LEU A 709 37.996 5.685 3.320 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.965 5.008 1.674 1.00 1.00 H new ATOM 0 HD23 LEU A 709 38.250 6.748 1.916 1.00 1.00 H new ATOM 383 N ALA A 710 33.878 7.069 -1.713 1.00 1.00 N ATOM 384 CA ALA A 710 33.662 7.880 -2.909 1.00 1.00 C ATOM 385 C ALA A 710 32.737 9.070 -2.648 1.00 1.00 C ATOM 386 O ALA A 710 33.152 10.219 -2.806 1.00 1.00 O ATOM 387 CB ALA A 710 33.086 7.015 -4.035 1.00 1.00 C ATOM 0 H ALA A 710 33.889 6.063 -1.879 1.00 1.00 H new ATOM 0 HA ALA A 710 34.632 8.278 -3.205 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.929 7.629 -4.922 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.784 6.211 -4.270 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.135 6.588 -3.716 1.00 1.00 H new ATOM 393 N PRO A 711 31.505 8.839 -2.266 1.00 1.00 N ATOM 394 CA PRO A 711 30.543 9.947 -2.003 1.00 1.00 C ATOM 395 C PRO A 711 30.979 10.845 -0.848 1.00 1.00 C ATOM 396 O PRO A 711 30.740 12.051 -0.868 1.00 1.00 O ATOM 397 CB PRO A 711 29.230 9.231 -1.672 1.00 1.00 C ATOM 398 CG PRO A 711 29.622 7.852 -1.262 1.00 1.00 C ATOM 399 CD PRO A 711 30.895 7.521 -2.038 1.00 1.00 C ATOM 0 HA PRO A 711 30.464 10.617 -2.859 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.695 9.742 -0.871 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.566 9.210 -2.536 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.797 7.801 -0.187 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.830 7.138 -1.491 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.554 6.866 -1.469 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.673 7.013 -2.976 1.00 1.00 H new ATOM 407 N LEU A 712 31.656 10.263 0.137 1.00 1.00 N ATOM 408 CA LEU A 712 32.148 11.044 1.254 1.00 1.00 C ATOM 409 C LEU A 712 33.210 12.006 0.754 1.00 1.00 C ATOM 410 O LEU A 712 33.217 13.181 1.111 1.00 1.00 O ATOM 411 CB LEU A 712 32.742 10.125 2.325 1.00 1.00 C ATOM 412 CG LEU A 712 31.622 9.316 2.987 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.238 8.251 3.896 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.717 10.235 3.818 1.00 1.00 C ATOM 0 H LEU A 712 31.872 9.267 0.181 1.00 1.00 H new ATOM 0 HA LEU A 712 31.322 11.602 1.696 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.474 9.453 1.877 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.269 10.716 3.074 1.00 1.00 H new ATOM 0 HG LEU A 712 31.022 8.841 2.211 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.444 7.673 4.369 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.867 7.587 3.304 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.842 8.734 4.664 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.927 9.645 4.282 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.308 10.723 4.593 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.273 10.991 3.170 1.00 1.00 H new ATOM 426 N LEU A 713 34.095 11.499 -0.102 1.00 1.00 N ATOM 427 CA LEU A 713 35.141 12.331 -0.666 1.00 1.00 C ATOM 428 C LEU A 713 34.529 13.410 -1.544 1.00 1.00 C ATOM 429 O LEU A 713 34.916 14.574 -1.477 1.00 1.00 O ATOM 430 CB LEU A 713 36.103 11.476 -1.496 1.00 1.00 C ATOM 431 CG LEU A 713 36.910 10.559 -0.568 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.706 9.559 -1.409 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.878 11.386 0.290 1.00 1.00 C ATOM 0 H LEU A 713 34.105 10.528 -0.414 1.00 1.00 H new ATOM 0 HA LEU A 713 35.693 12.801 0.148 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.545 10.879 -2.217 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.776 12.117 -2.065 1.00 1.00 H new ATOM 0 HG LEU A 713 36.222 10.027 0.089 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.280 8.906 -0.751 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.020 8.959 -2.007 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.386 10.098 -2.069 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.444 10.722 0.943 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.566 11.929 -0.358 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.313 12.095 0.895 1.00 1.00 H new ATOM 445 N ILE A 714 33.550 13.014 -2.359 1.00 1.00 N ATOM 446 CA ILE A 714 32.883 13.965 -3.234 1.00 1.00 C ATOM 447 C ILE A 714 32.134 14.991 -2.401 1.00 1.00 C ATOM 448 O ILE A 714 32.214 16.190 -2.659 1.00 1.00 O ATOM 449 CB ILE A 714 31.906 13.236 -4.156 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.689 12.365 -5.141 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.074 14.260 -4.931 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.726 11.428 -5.874 1.00 1.00 C ATOM 0 H ILE A 714 33.209 12.055 -2.428 1.00 1.00 H new ATOM 0 HA ILE A 714 33.632 14.472 -3.842 1.00 1.00 H new ATOM 0 HB ILE A 714 31.244 12.607 -3.560 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.217 12.994 -5.858 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.443 11.785 -4.609 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.377 13.740 -5.589 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.517 14.881 -4.230 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.735 14.889 -5.527 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.285 10.808 -6.575 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.218 10.790 -5.151 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.989 12.018 -6.419 1.00 1.00 H new ATOM 464 N TRP A 715 31.423 14.515 -1.382 1.00 1.00 N ATOM 465 CA TRP A 715 30.688 15.411 -0.507 1.00 1.00 C ATOM 466 C TRP A 715 31.667 16.287 0.255 1.00 1.00 C ATOM 467 O TRP A 715 31.492 17.498 0.348 1.00 1.00 O ATOM 468 CB TRP A 715 29.838 14.602 0.475 1.00 1.00 C ATOM 469 CG TRP A 715 29.053 15.530 1.345 1.00 1.00 C ATOM 470 CD1 TRP A 715 29.290 15.749 2.659 1.00 1.00 C ATOM 471 CD2 TRP A 715 27.913 16.364 0.991 1.00 1.00 C ATOM 472 NE1 TRP A 715 28.367 16.663 3.134 1.00 1.00 N ATOM 473 CE2 TRP A 715 27.498 17.073 2.142 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.206 16.573 -0.208 1.00 1.00 C ATOM 475 CZ2 TRP A 715 26.418 17.957 2.107 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.120 17.462 -0.247 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.727 18.153 0.908 1.00 1.00 C ATOM 0 H TRP A 715 31.343 13.526 -1.147 1.00 1.00 H new ATOM 0 HA TRP A 715 30.029 16.040 -1.105 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.164 13.942 -0.071 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.478 13.968 1.088 1.00 1.00 H new ATOM 0 HD1 TRP A 715 30.072 15.286 3.242 1.00 1.00 H new ATOM 0 HE1 TRP A 715 28.332 16.994 4.098 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.501 16.046 -1.104 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 26.119 18.486 3.000 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.584 17.615 -1.172 1.00 1.00 H new ATOM 0 HH2 TRP A 715 24.891 18.836 0.871 1.00 1.00 H new ATOM 488 N ALA A 716 32.704 15.659 0.801 1.00 1.00 N ATOM 489 CA ALA A 716 33.701 16.396 1.557 1.00 1.00 C ATOM 490 C ALA A 716 34.351 17.450 0.676 1.00 1.00 C ATOM 491 O ALA A 716 34.562 18.581 1.106 1.00 1.00 O ATOM 492 CB ALA A 716 34.769 15.437 2.087 1.00 1.00 C ATOM 0 H ALA A 716 32.872 14.655 0.734 1.00 1.00 H new ATOM 0 HA ALA A 716 33.211 16.887 2.398 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.513 15.998 2.653 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.303 14.696 2.736 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.253 14.933 1.250 1.00 1.00 H new ATOM 498 N LEU A 717 34.654 17.081 -0.567 1.00 1.00 N ATOM 499 CA LEU A 717 35.259 18.020 -1.489 1.00 1.00 C ATOM 500 C LEU A 717 34.308 19.171 -1.766 1.00 1.00 C ATOM 501 O LEU A 717 34.709 20.328 -1.751 1.00 1.00 O ATOM 502 CB LEU A 717 35.614 17.315 -2.803 1.00 1.00 C ATOM 503 CG LEU A 717 36.909 16.509 -2.631 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.117 15.617 -3.854 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.111 17.454 -2.484 1.00 1.00 C ATOM 0 H LEU A 717 34.490 16.149 -0.949 1.00 1.00 H new ATOM 0 HA LEU A 717 36.170 18.413 -1.037 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.801 16.654 -3.102 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.736 18.050 -3.599 1.00 1.00 H new ATOM 0 HG LEU A 717 36.827 15.897 -1.733 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.036 15.044 -3.734 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.274 14.934 -3.954 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.190 16.236 -4.748 1.00 1.00 H new ATOM 0 HD21 LEU A 717 39.022 16.868 -2.363 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.196 18.076 -3.375 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.969 18.089 -1.610 1.00 1.00 H new ATOM 517 N LEU A 718 33.033 18.859 -1.991 1.00 1.00 N ATOM 518 CA LEU A 718 32.061 19.911 -2.237 1.00 1.00 C ATOM 519 C LEU A 718 31.910 20.780 -0.999 1.00 1.00 C ATOM 520 O LEU A 718 31.925 22.005 -1.087 1.00 1.00 O ATOM 521 CB LEU A 718 30.706 19.307 -2.614 1.00 1.00 C ATOM 522 CG LEU A 718 30.795 18.664 -4.004 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.521 17.865 -4.279 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.961 19.745 -5.082 1.00 1.00 C ATOM 0 H LEU A 718 32.660 17.910 -2.007 1.00 1.00 H new ATOM 0 HA LEU A 718 32.416 20.525 -3.065 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.412 18.561 -1.876 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.938 20.081 -2.609 1.00 1.00 H new ATOM 0 HG LEU A 718 31.660 18.001 -4.031 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.584 17.408 -5.267 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.410 17.086 -3.525 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.659 18.531 -4.242 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.023 19.274 -6.063 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.105 20.419 -5.056 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.874 20.310 -4.893 1.00 1.00 H new ATOM 536 N ILE A 719 31.798 20.136 0.161 1.00 1.00 N ATOM 537 CA ILE A 719 31.679 20.862 1.418 1.00 1.00 C ATOM 538 C ILE A 719 32.965 21.604 1.693 1.00 1.00 C ATOM 539 O ILE A 719 32.955 22.781 2.053 1.00 1.00 O ATOM 540 CB ILE A 719 31.375 19.900 2.573 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.964 19.300 2.412 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.490 20.637 3.911 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.880 20.393 2.432 1.00 1.00 C ATOM 0 H ILE A 719 31.787 19.120 0.254 1.00 1.00 H new ATOM 0 HA ILE A 719 30.856 21.572 1.337 1.00 1.00 H new ATOM 0 HB ILE A 719 32.101 19.087 2.555 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.907 18.747 1.474 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.777 18.586 3.214 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.273 19.947 4.726 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.501 21.027 4.026 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.778 21.462 3.934 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.898 19.934 2.316 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.921 20.928 3.381 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.053 21.092 1.613 1.00 1.00 H new ATOM 555 N THR A 720 34.081 20.913 1.486 1.00 1.00 N ATOM 556 CA THR A 720 35.376 21.538 1.683 1.00 1.00 C ATOM 557 C THR A 720 35.522 22.672 0.683 1.00 1.00 C ATOM 558 O THR A 720 35.945 23.775 1.030 1.00 1.00 O ATOM 559 CB THR A 720 36.502 20.522 1.487 1.00 1.00 C ATOM 560 OG1 THR A 720 36.376 19.486 2.450 1.00 1.00 O ATOM 561 CG2 THR A 720 37.854 21.218 1.657 1.00 1.00 C ATOM 0 H THR A 720 34.113 19.938 1.187 1.00 1.00 H new ATOM 0 HA THR A 720 35.442 21.923 2.701 1.00 1.00 H new ATOM 0 HB THR A 720 36.438 20.097 0.485 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.930 18.714 2.043 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.656 20.494 1.517 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.950 22.013 0.917 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.920 21.644 2.658 1.00 1.00 H new ATOM 569 N ILE A 721 35.149 22.393 -0.563 1.00 1.00 N ATOM 570 CA ILE A 721 35.228 23.414 -1.613 1.00 1.00 C ATOM 571 C ILE A 721 34.278 24.579 -1.328 1.00 1.00 C ATOM 572 O ILE A 721 34.639 25.745 -1.494 1.00 1.00 O ATOM 573 CB ILE A 721 34.919 22.807 -2.984 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.075 21.883 -3.408 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.739 23.928 -4.013 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.132 22.677 -4.182 1.00 1.00 C ATOM 0 H ILE A 721 34.795 21.487 -0.871 1.00 1.00 H new ATOM 0 HA ILE A 721 36.248 23.799 -1.621 1.00 1.00 H new ATOM 0 HB ILE A 721 33.999 22.225 -2.927 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.526 21.426 -2.527 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.693 21.072 -4.028 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.519 23.494 -4.989 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.915 24.573 -3.708 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.655 24.515 -4.075 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.944 22.012 -4.476 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.680 23.113 -5.073 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.526 23.472 -3.549 1.00 1.00 H new ATOM 588 N HIS A 722 33.063 24.247 -0.901 1.00 1.00 N ATOM 589 CA HIS A 722 32.061 25.267 -0.601 1.00 1.00 C ATOM 590 C HIS A 722 32.534 26.173 0.533 1.00 1.00 C ATOM 591 O HIS A 722 32.258 27.373 0.532 1.00 1.00 O ATOM 592 CB HIS A 722 30.737 24.610 -0.203 1.00 1.00 C ATOM 593 CG HIS A 722 29.874 24.443 -1.423 1.00 1.00 C ATOM 594 ND1 HIS A 722 29.999 23.354 -2.273 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.869 25.215 -1.949 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.091 23.501 -3.256 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.376 24.619 -3.106 1.00 1.00 N ATOM 0 H HIS A 722 32.749 23.287 -0.756 1.00 1.00 H new ATOM 0 HA HIS A 722 31.914 25.868 -1.498 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.924 23.641 0.259 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.223 25.222 0.538 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.659 22.583 -2.172 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.514 26.144 -1.529 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.957 22.800 -4.067 1.00 1.00 H new