USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 193 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 706 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 714 THR OG1 : rot -21:sc= 1.05 USER MOD Single : A 719 THR OG1 : rot -67:sc= 0.18 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ALA A 701 43.429 -5.665 -6.231 1.00 0.00 N ATOM 279 CA ALA A 701 44.775 -5.276 -6.640 1.00 0.00 C ATOM 280 C ALA A 701 45.771 -5.495 -5.504 1.00 0.00 C ATOM 281 O ALA A 701 46.956 -5.719 -5.745 1.00 0.00 O ATOM 282 CB ALA A 701 44.788 -3.804 -7.056 1.00 0.00 C ATOM 0 HA ALA A 701 45.069 -5.897 -7.486 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.796 -3.521 -7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.102 -3.656 -7.890 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.475 -3.185 -6.215 1.00 0.00 H new ATOM 288 N ILE A 702 45.280 -5.432 -4.267 1.00 0.00 N ATOM 289 CA ILE A 702 46.134 -5.619 -3.095 1.00 0.00 C ATOM 290 C ILE A 702 46.955 -6.901 -3.227 1.00 0.00 C ATOM 291 O ILE A 702 48.147 -6.914 -2.920 1.00 0.00 O ATOM 292 CB ILE A 702 45.270 -5.690 -1.829 1.00 0.00 C ATOM 293 CG1 ILE A 702 44.513 -4.366 -1.643 1.00 0.00 C ATOM 294 CG2 ILE A 702 46.159 -5.958 -0.608 1.00 0.00 C ATOM 295 CD1 ILE A 702 45.439 -3.308 -1.031 1.00 0.00 C ATOM 0 H ILE A 702 44.299 -5.254 -4.051 1.00 0.00 H new ATOM 0 HA ILE A 702 46.816 -4.772 -3.025 1.00 0.00 H new ATOM 0 HB ILE A 702 44.550 -6.502 -1.931 1.00 0.00 H new ATOM 0 HG12 ILE A 702 44.135 -4.017 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 702 43.649 -4.521 -0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 702 45.541 -6.007 0.288 1.00 0.00 H new ATOM 0 HG22 ILE A 702 46.683 -6.905 -0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 702 46.886 -5.153 -0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 702 44.891 -2.374 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 702 45.796 -3.654 -0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 702 46.289 -3.142 -1.692 1.00 0.00 H new ATOM 307 N ILE A 703 46.358 -7.906 -3.862 1.00 0.00 N ATOM 308 CA ILE A 703 47.022 -9.193 -4.044 1.00 0.00 C ATOM 309 C ILE A 703 48.244 -9.039 -4.945 1.00 0.00 C ATOM 310 O ILE A 703 49.362 -9.370 -4.547 1.00 0.00 O ATOM 311 CB ILE A 703 46.047 -10.200 -4.665 1.00 0.00 C ATOM 312 CG1 ILE A 703 44.731 -10.196 -3.875 1.00 0.00 C ATOM 313 CG2 ILE A 703 46.665 -11.603 -4.625 1.00 0.00 C ATOM 314 CD1 ILE A 703 43.720 -11.129 -4.548 1.00 0.00 C ATOM 0 H ILE A 703 45.419 -7.854 -4.258 1.00 0.00 H new ATOM 0 HA ILE A 703 47.347 -9.558 -3.069 1.00 0.00 H new ATOM 0 HB ILE A 703 45.848 -9.921 -5.700 1.00 0.00 H new ATOM 0 HG12 ILE A 703 44.911 -10.518 -2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 703 44.329 -9.184 -3.825 1.00 0.00 H new ATOM 0 HG21 ILE A 703 45.972 -12.319 -5.067 1.00 0.00 H new ATOM 0 HG22 ILE A 703 47.598 -11.606 -5.189 1.00 0.00 H new ATOM 0 HG23 ILE A 703 46.866 -11.883 -3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 703 42.787 -11.123 -3.984 1.00 0.00 H new ATOM 0 HD12 ILE A 703 43.531 -10.787 -5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 703 44.121 -12.142 -4.574 1.00 0.00 H new ATOM 326 N GLY A 704 48.056 -8.339 -6.061 1.00 0.00 N ATOM 327 CA GLY A 704 49.119 -8.179 -7.045 1.00 0.00 C ATOM 328 C GLY A 704 50.101 -7.089 -6.618 1.00 0.00 C ATOM 329 O GLY A 704 51.314 -7.248 -6.760 1.00 0.00 O ATOM 0 H GLY A 704 47.180 -7.876 -6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.650 -9.123 -7.169 1.00 0.00 H new ATOM 0 HA3 GLY A 704 48.688 -7.926 -8.014 1.00 0.00 H new ATOM 333 N LEU A 705 49.576 -6.032 -5.997 1.00 0.00 N ATOM 334 CA LEU A 705 50.423 -4.964 -5.467 1.00 0.00 C ATOM 335 C LEU A 705 51.376 -5.503 -4.406 1.00 0.00 C ATOM 336 O LEU A 705 52.495 -5.009 -4.261 1.00 0.00 O ATOM 337 CB LEU A 705 49.558 -3.856 -4.854 1.00 0.00 C ATOM 338 CG LEU A 705 48.732 -3.166 -5.947 1.00 0.00 C ATOM 339 CD1 LEU A 705 47.704 -2.238 -5.291 1.00 0.00 C ATOM 340 CD2 LEU A 705 49.654 -2.344 -6.851 1.00 0.00 C ATOM 0 H LEU A 705 48.576 -5.893 -5.850 1.00 0.00 H new ATOM 0 HA LEU A 705 51.007 -4.557 -6.293 1.00 0.00 H new ATOM 0 HB2 LEU A 705 48.895 -4.278 -4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.192 -3.126 -4.351 1.00 0.00 H new ATOM 0 HG LEU A 705 48.221 -3.920 -6.546 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.114 -1.745 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.045 -2.822 -4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.221 -1.487 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.063 -1.856 -7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.168 -1.589 -6.256 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.389 -3.002 -7.315 1.00 0.00 H new ATOM 352 N MET A 706 50.958 -6.564 -3.717 1.00 0.00 N ATOM 353 CA MET A 706 51.774 -7.146 -2.656 1.00 0.00 C ATOM 354 C MET A 706 53.111 -7.633 -3.211 1.00 0.00 C ATOM 355 O MET A 706 54.143 -7.523 -2.548 1.00 0.00 O ATOM 356 CB MET A 706 51.034 -8.321 -2.009 1.00 0.00 C ATOM 357 CG MET A 706 51.745 -8.729 -0.714 1.00 0.00 C ATOM 358 SD MET A 706 52.153 -10.492 -0.778 1.00 0.00 S ATOM 359 CE MET A 706 51.878 -10.863 0.973 1.00 0.00 C ATOM 0 H MET A 706 50.066 -7.034 -3.874 1.00 0.00 H new ATOM 0 HA MET A 706 51.961 -6.376 -1.907 1.00 0.00 H new ATOM 0 HB2 MET A 706 50.002 -8.041 -1.796 1.00 0.00 H new ATOM 0 HB3 MET A 706 50.999 -9.165 -2.698 1.00 0.00 H new ATOM 0 HG2 MET A 706 52.652 -8.139 -0.584 1.00 0.00 H new ATOM 0 HG3 MET A 706 51.106 -8.524 0.145 1.00 0.00 H new ATOM 0 HE1 MET A 706 52.077 -11.919 1.157 1.00 0.00 H new ATOM 0 HE2 MET A 706 52.547 -10.256 1.583 1.00 0.00 H new ATOM 0 HE3 MET A 706 50.844 -10.638 1.235 1.00 0.00 H new ATOM 369 N VAL A 707 53.098 -8.060 -4.471 1.00 0.00 N ATOM 370 CA VAL A 707 54.313 -8.538 -5.122 1.00 0.00 C ATOM 371 C VAL A 707 55.361 -7.431 -5.178 1.00 0.00 C ATOM 372 O VAL A 707 56.488 -7.611 -4.714 1.00 0.00 O ATOM 373 CB VAL A 707 53.990 -9.014 -6.543 1.00 0.00 C ATOM 374 CG1 VAL A 707 55.273 -9.497 -7.226 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.979 -10.166 -6.486 1.00 0.00 C ATOM 0 H VAL A 707 52.264 -8.085 -5.058 1.00 0.00 H new ATOM 0 HA VAL A 707 54.712 -9.370 -4.542 1.00 0.00 H new ATOM 0 HB VAL A 707 53.564 -8.186 -7.110 1.00 0.00 H new ATOM 0 HG11 VAL A 707 55.042 -9.835 -8.236 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.991 -8.678 -7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 707 55.700 -10.322 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 707 52.752 -10.501 -7.498 1.00 0.00 H new ATOM 0 HG22 VAL A 707 53.402 -10.993 -5.916 1.00 0.00 H new ATOM 0 HG23 VAL A 707 52.064 -9.823 -6.004 1.00 0.00 H new ATOM 385 N GLY A 708 54.927 -6.239 -5.581 1.00 0.00 N ATOM 386 CA GLY A 708 55.821 -5.085 -5.637 1.00 0.00 C ATOM 387 C GLY A 708 55.958 -4.433 -4.264 1.00 0.00 C ATOM 388 O GLY A 708 56.808 -3.563 -4.066 1.00 0.00 O ATOM 0 H GLY A 708 53.968 -6.047 -5.872 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.802 -5.397 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.437 -4.358 -6.352 1.00 0.00 H new ATOM 392 N GLY A 709 55.182 -4.922 -3.299 1.00 0.00 N ATOM 393 CA GLY A 709 55.160 -4.326 -1.967 1.00 0.00 C ATOM 394 C GLY A 709 56.300 -4.863 -1.106 1.00 0.00 C ATOM 395 O GLY A 709 56.347 -4.613 0.099 1.00 0.00 O ATOM 0 H GLY A 709 54.564 -5.725 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.241 -3.242 -2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.205 -4.539 -1.486 1.00 0.00 H new ATOM 399 N VAL A 710 57.244 -5.553 -1.743 1.00 0.00 N ATOM 400 CA VAL A 710 58.381 -6.125 -1.029 1.00 0.00 C ATOM 401 C VAL A 710 59.338 -5.026 -0.579 1.00 0.00 C ATOM 402 O VAL A 710 59.847 -5.054 0.543 1.00 0.00 O ATOM 403 CB VAL A 710 59.121 -7.116 -1.937 1.00 0.00 C ATOM 404 CG1 VAL A 710 60.408 -7.589 -1.250 1.00 0.00 C ATOM 405 CG2 VAL A 710 58.220 -8.324 -2.219 1.00 0.00 C ATOM 0 H VAL A 710 57.244 -5.728 -2.748 1.00 0.00 H new ATOM 0 HA VAL A 710 58.010 -6.648 -0.148 1.00 0.00 H new ATOM 0 HB VAL A 710 59.374 -6.622 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 710 60.929 -8.292 -1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 710 61.051 -6.732 -1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 710 60.159 -8.080 -0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 710 58.746 -9.028 -2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 710 57.964 -8.814 -1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 710 57.308 -7.990 -2.714 1.00 0.00 H new ATOM 415 N VAL A 711 59.648 -4.109 -1.491 1.00 0.00 N ATOM 416 CA VAL A 711 60.616 -3.056 -1.206 1.00 0.00 C ATOM 417 C VAL A 711 60.067 -2.100 -0.152 1.00 0.00 C ATOM 418 O VAL A 711 60.720 -1.845 0.860 1.00 0.00 O ATOM 419 CB VAL A 711 60.940 -2.275 -2.486 1.00 0.00 C ATOM 420 CG1 VAL A 711 62.262 -1.521 -2.304 1.00 0.00 C ATOM 421 CG2 VAL A 711 61.066 -3.246 -3.665 1.00 0.00 C ATOM 0 H VAL A 711 59.246 -4.074 -2.428 1.00 0.00 H new ATOM 0 HA VAL A 711 61.526 -3.520 -0.826 1.00 0.00 H new ATOM 0 HB VAL A 711 60.139 -1.564 -2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 711 62.492 -0.966 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 711 62.173 -0.827 -1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 711 63.062 -2.233 -2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 711 61.296 -2.688 -4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 711 61.865 -3.959 -3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 711 60.126 -3.782 -3.797 1.00 0.00 H new ATOM 431 N ILE A 712 58.790 -1.758 -0.291 1.00 0.00 N ATOM 432 CA ILE A 712 58.121 -0.910 0.689 1.00 0.00 C ATOM 433 C ILE A 712 58.022 -1.620 2.037 1.00 0.00 C ATOM 434 O ILE A 712 58.242 -1.009 3.083 1.00 0.00 O ATOM 435 CB ILE A 712 56.717 -0.544 0.191 1.00 0.00 C ATOM 436 CG1 ILE A 712 56.832 0.309 -1.081 1.00 0.00 C ATOM 437 CG2 ILE A 712 55.975 0.249 1.272 1.00 0.00 C ATOM 438 CD1 ILE A 712 55.906 -0.252 -2.164 1.00 0.00 C ATOM 0 H ILE A 712 58.200 -2.053 -1.069 1.00 0.00 H new ATOM 0 HA ILE A 712 58.708 -0.000 0.817 1.00 0.00 H new ATOM 0 HB ILE A 712 56.164 -1.457 -0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 712 56.567 1.343 -0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 712 57.863 0.313 -1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 712 54.978 0.507 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 712 55.891 -0.357 2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 712 56.527 1.161 1.497 1.00 0.00 H new ATOM 0 HD11 ILE A 712 55.990 0.356 -3.065 1.00 0.00 H new ATOM 0 HD12 ILE A 712 56.192 -1.279 -2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 712 54.876 -0.232 -1.808 1.00 0.00 H new ATOM 450 N ALA A 713 57.867 -2.942 1.994 1.00 0.00 N ATOM 451 CA ALA A 713 57.796 -3.733 3.218 1.00 0.00 C ATOM 452 C ALA A 713 59.061 -3.545 4.052 1.00 0.00 C ATOM 453 O ALA A 713 59.000 -2.984 5.146 1.00 0.00 O ATOM 454 CB ALA A 713 57.617 -5.216 2.878 1.00 0.00 C ATOM 0 H ALA A 713 57.789 -3.483 1.133 1.00 0.00 H new ATOM 0 HA ALA A 713 56.939 -3.392 3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 713 57.565 -5.797 3.799 1.00 0.00 H new ATOM 0 HB2 ALA A 713 56.695 -5.351 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.463 -5.557 2.281 1.00 0.00 H new ATOM 460 N THR A 714 60.213 -3.750 3.416 1.00 0.00 N ATOM 461 CA THR A 714 61.492 -3.663 4.116 1.00 0.00 C ATOM 462 C THR A 714 61.719 -2.251 4.649 1.00 0.00 C ATOM 463 O THR A 714 62.166 -2.077 5.783 1.00 0.00 O ATOM 464 CB THR A 714 62.638 -4.044 3.171 1.00 0.00 C ATOM 465 OG1 THR A 714 62.644 -3.169 2.052 1.00 0.00 O ATOM 466 CG2 THR A 714 62.455 -5.486 2.690 1.00 0.00 C ATOM 0 H THR A 714 60.287 -3.976 2.424 1.00 0.00 H new ATOM 0 HA THR A 714 61.469 -4.357 4.956 1.00 0.00 H new ATOM 0 HB THR A 714 63.585 -3.959 3.704 1.00 0.00 H new ATOM 0 HG1 THR A 714 61.762 -2.752 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 714 63.272 -5.752 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 714 62.456 -6.159 3.548 1.00 0.00 H new ATOM 0 HG23 THR A 714 61.506 -5.575 2.160 1.00 0.00 H new ATOM 474 N VAL A 715 61.229 -1.261 3.907 1.00 0.00 N ATOM 475 CA VAL A 715 61.372 0.136 4.310 1.00 0.00 C ATOM 476 C VAL A 715 60.593 0.405 5.595 1.00 0.00 C ATOM 477 O VAL A 715 61.171 0.818 6.601 1.00 0.00 O ATOM 478 CB VAL A 715 60.859 1.054 3.192 1.00 0.00 C ATOM 479 CG1 VAL A 715 60.959 2.517 3.636 1.00 0.00 C ATOM 480 CG2 VAL A 715 61.703 0.846 1.930 1.00 0.00 C ATOM 0 H VAL A 715 60.732 -1.399 3.027 1.00 0.00 H new ATOM 0 HA VAL A 715 62.427 0.340 4.492 1.00 0.00 H new ATOM 0 HB VAL A 715 59.818 0.812 2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 715 60.594 3.165 2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.356 2.668 4.531 1.00 0.00 H new ATOM 0 HG13 VAL A 715 61.999 2.761 3.854 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.338 1.498 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 715 62.745 1.084 2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.628 -0.193 1.609 1.00 0.00 H new ATOM 490 N ILE A 716 59.334 -0.028 5.610 1.00 0.00 N ATOM 491 CA ILE A 716 58.463 0.197 6.759 1.00 0.00 C ATOM 492 C ILE A 716 58.861 -0.717 7.920 1.00 0.00 C ATOM 493 O ILE A 716 58.749 -0.339 9.087 1.00 0.00 O ATOM 494 CB ILE A 716 57.000 -0.060 6.353 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.367 1.244 5.848 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.196 -0.574 7.554 1.00 0.00 C ATOM 497 CD1 ILE A 716 57.152 1.779 4.647 1.00 0.00 C ATOM 0 H ILE A 716 58.896 -0.535 4.841 1.00 0.00 H new ATOM 0 HA ILE A 716 58.568 1.231 7.088 1.00 0.00 H new ATOM 0 HB ILE A 716 56.985 -0.810 5.563 1.00 0.00 H new ATOM 0 HG12 ILE A 716 55.329 1.068 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 716 56.358 1.986 6.646 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.164 -0.751 7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 716 56.634 -1.505 7.913 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.218 0.169 8.351 1.00 0.00 H new ATOM 0 HD11 ILE A 716 56.695 2.704 4.296 1.00 0.00 H new ATOM 0 HD12 ILE A 716 58.183 1.973 4.943 1.00 0.00 H new ATOM 0 HD13 ILE A 716 57.138 1.041 3.845 1.00 0.00 H new ATOM 509 N VAL A 717 59.364 -1.903 7.587 1.00 0.00 N ATOM 510 CA VAL A 717 59.761 -2.873 8.603 1.00 0.00 C ATOM 511 C VAL A 717 61.054 -2.432 9.285 1.00 0.00 C ATOM 512 O VAL A 717 61.174 -2.496 10.509 1.00 0.00 O ATOM 513 CB VAL A 717 59.959 -4.252 7.960 1.00 0.00 C ATOM 514 CG1 VAL A 717 60.518 -5.232 8.998 1.00 0.00 C ATOM 515 CG2 VAL A 717 58.616 -4.775 7.436 1.00 0.00 C ATOM 0 H VAL A 717 59.506 -2.214 6.626 1.00 0.00 H new ATOM 0 HA VAL A 717 58.972 -2.934 9.352 1.00 0.00 H new ATOM 0 HB VAL A 717 60.662 -4.162 7.132 1.00 0.00 H new ATOM 0 HG11 VAL A 717 60.657 -6.210 8.537 1.00 0.00 H new ATOM 0 HG12 VAL A 717 61.476 -4.865 9.366 1.00 0.00 H new ATOM 0 HG13 VAL A 717 59.819 -5.319 9.830 1.00 0.00 H new ATOM 0 HG21 VAL A 717 58.760 -5.754 6.980 1.00 0.00 H new ATOM 0 HG22 VAL A 717 57.911 -4.860 8.263 1.00 0.00 H new ATOM 0 HG23 VAL A 717 58.221 -4.083 6.692 1.00 0.00 H new ATOM 525 N ILE A 718 61.978 -1.891 8.494 1.00 0.00 N ATOM 526 CA ILE A 718 63.259 -1.434 9.024 1.00 0.00 C ATOM 527 C ILE A 718 63.052 -0.263 9.983 1.00 0.00 C ATOM 528 O ILE A 718 63.749 -0.147 10.991 1.00 0.00 O ATOM 529 CB ILE A 718 64.180 -1.009 7.871 1.00 0.00 C ATOM 530 CG1 ILE A 718 64.787 -2.258 7.220 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.306 -0.113 8.405 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.350 -1.904 5.840 1.00 0.00 C ATOM 0 H ILE A 718 61.864 -1.759 7.489 1.00 0.00 H new ATOM 0 HA ILE A 718 63.724 -2.255 9.570 1.00 0.00 H new ATOM 0 HB ILE A 718 63.601 -0.454 7.133 1.00 0.00 H new ATOM 0 HG12 ILE A 718 65.578 -2.661 7.853 1.00 0.00 H new ATOM 0 HG13 ILE A 718 64.028 -3.035 7.125 1.00 0.00 H new ATOM 0 HG21 ILE A 718 65.955 0.185 7.582 1.00 0.00 H new ATOM 0 HG22 ILE A 718 64.876 0.775 8.867 1.00 0.00 H new ATOM 0 HG23 ILE A 718 65.888 -0.662 9.146 1.00 0.00 H new ATOM 0 HD11 ILE A 718 65.780 -2.795 5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 718 64.549 -1.522 5.207 1.00 0.00 H new ATOM 0 HD13 ILE A 718 66.123 -1.143 5.947 1.00 0.00 H new ATOM 544 N THR A 719 62.031 0.545 9.710 1.00 0.00 N ATOM 545 CA THR A 719 61.662 1.624 10.621 1.00 0.00 C ATOM 546 C THR A 719 61.205 1.058 11.962 1.00 0.00 C ATOM 547 O THR A 719 61.782 1.384 12.997 1.00 0.00 O ATOM 548 CB THR A 719 60.544 2.478 10.007 1.00 0.00 C ATOM 549 OG1 THR A 719 60.127 1.911 8.773 1.00 0.00 O ATOM 550 CG2 THR A 719 61.060 3.899 9.765 1.00 0.00 C ATOM 0 H THR A 719 61.450 0.475 8.875 1.00 0.00 H new ATOM 0 HA THR A 719 62.539 2.251 10.785 1.00 0.00 H new ATOM 0 HB THR A 719 59.698 2.508 10.694 1.00 0.00 H new ATOM 0 HG1 THR A 719 60.854 1.978 8.120 1.00 0.00 H new ATOM 0 HG21 THR A 719 60.266 4.505 9.329 1.00 0.00 H new ATOM 0 HG22 THR A 719 61.374 4.338 10.712 1.00 0.00 H new ATOM 0 HG23 THR A 719 61.908 3.867 9.082 1.00 0.00 H new ATOM 558 N LEU A 720 60.361 0.029 11.903 1.00 0.00 N ATOM 559 CA LEU A 720 59.782 -0.549 13.114 1.00 0.00 C ATOM 560 C LEU A 720 60.875 -1.108 14.024 1.00 0.00 C ATOM 561 O LEU A 720 60.799 -0.972 15.246 1.00 0.00 O ATOM 562 CB LEU A 720 58.803 -1.667 12.744 1.00 0.00 C ATOM 563 CG LEU A 720 57.420 -1.067 12.458 1.00 0.00 C ATOM 564 CD1 LEU A 720 56.655 -1.981 11.497 1.00 0.00 C ATOM 565 CD2 LEU A 720 56.639 -0.933 13.769 1.00 0.00 C ATOM 0 H LEU A 720 60.065 -0.419 11.036 1.00 0.00 H new ATOM 0 HA LEU A 720 59.251 0.239 13.648 1.00 0.00 H new ATOM 0 HB2 LEU A 720 59.165 -2.206 11.868 1.00 0.00 H new ATOM 0 HB3 LEU A 720 58.736 -2.389 13.558 1.00 0.00 H new ATOM 0 HG LEU A 720 57.538 -0.083 12.005 1.00 0.00 H new ATOM 0 HD11 LEU A 720 55.673 -1.555 11.294 1.00 0.00 H new ATOM 0 HD12 LEU A 720 57.210 -2.074 10.564 1.00 0.00 H new ATOM 0 HD13 LEU A 720 56.537 -2.966 11.948 1.00 0.00 H new ATOM 0 HD21 LEU A 720 55.657 -0.507 13.565 1.00 0.00 H new ATOM 0 HD22 LEU A 720 56.521 -1.916 14.224 1.00 0.00 H new ATOM 0 HD23 LEU A 720 57.183 -0.280 14.452 1.00 0.00 H new ATOM 577 N VAL A 721 61.967 -1.562 13.412 1.00 0.00 N ATOM 578 CA VAL A 721 63.110 -2.061 14.172 1.00 0.00 C ATOM 579 C VAL A 721 63.727 -0.944 15.010 1.00 0.00 C ATOM 580 O VAL A 721 64.004 -1.128 16.195 1.00 0.00 O ATOM 581 CB VAL A 721 64.166 -2.630 13.216 1.00 0.00 C ATOM 582 CG1 VAL A 721 65.407 -3.052 14.009 1.00 0.00 C ATOM 583 CG2 VAL A 721 63.589 -3.847 12.483 1.00 0.00 C ATOM 0 H VAL A 721 62.084 -1.595 12.399 1.00 0.00 H new ATOM 0 HA VAL A 721 62.762 -2.849 14.839 1.00 0.00 H new ATOM 0 HB VAL A 721 64.445 -1.866 12.490 1.00 0.00 H new ATOM 0 HG11 VAL A 721 66.155 -3.456 13.327 1.00 0.00 H new ATOM 0 HG12 VAL A 721 65.819 -2.186 14.528 1.00 0.00 H new ATOM 0 HG13 VAL A 721 65.131 -3.815 14.737 1.00 0.00 H new ATOM 0 HG21 VAL A 721 64.339 -4.252 11.803 1.00 0.00 H new ATOM 0 HG22 VAL A 721 63.308 -4.610 13.209 1.00 0.00 H new ATOM 0 HG23 VAL A 721 62.709 -3.546 11.914 1.00 0.00 H new ATOM 593 N MET A 722 63.823 0.246 14.421 1.00 0.00 N ATOM 594 CA MET A 722 64.412 1.387 15.112 1.00 0.00 C ATOM 595 C MET A 722 63.385 2.060 16.021 1.00 0.00 C ATOM 596 O MET A 722 63.743 2.635 17.049 1.00 0.00 O ATOM 597 CB MET A 722 64.940 2.402 14.093 1.00 0.00 C ATOM 598 CG MET A 722 66.037 3.253 14.740 1.00 0.00 C ATOM 599 SD MET A 722 67.637 2.426 14.549 1.00 0.00 S ATOM 600 CE MET A 722 68.308 2.837 16.180 1.00 0.00 C ATOM 0 H MET A 722 63.502 0.443 13.473 1.00 0.00 H new ATOM 0 HA MET A 722 65.237 1.025 15.726 1.00 0.00 H new ATOM 0 HB2 MET A 722 65.335 1.884 13.219 1.00 0.00 H new ATOM 0 HB3 MET A 722 64.128 3.040 13.745 1.00 0.00 H new ATOM 0 HG2 MET A 722 66.068 4.239 14.276 1.00 0.00 H new ATOM 0 HG3 MET A 722 65.818 3.405 15.797 1.00 0.00 H new ATOM 0 HE1 MET A 722 69.309 2.416 16.278 1.00 0.00 H new ATOM 0 HE2 MET A 722 68.357 3.920 16.291 1.00 0.00 H new ATOM 0 HE3 MET A 722 67.662 2.422 16.954 1.00 0.00 H new ATOM 610 N LEU A 723 62.104 1.851 15.716 1.00 0.00 N ATOM 611 CA LEU A 723 61.029 2.361 16.564 1.00 0.00 C ATOM 612 C LEU A 723 60.916 1.540 17.848 1.00 0.00 C ATOM 613 O LEU A 723 60.064 1.817 18.695 1.00 0.00 O ATOM 614 CB LEU A 723 59.693 2.314 15.811 1.00 0.00 C ATOM 615 CG LEU A 723 59.718 3.295 14.632 1.00 0.00 C ATOM 616 CD1 LEU A 723 58.435 3.128 13.812 1.00 0.00 C ATOM 617 CD2 LEU A 723 59.807 4.732 15.151 1.00 0.00 C ATOM 0 H LEU A 723 61.788 1.336 14.894 1.00 0.00 H new ATOM 0 HA LEU A 723 61.264 3.393 16.824 1.00 0.00 H new ATOM 0 HB2 LEU A 723 59.506 1.303 15.449 1.00 0.00 H new ATOM 0 HB3 LEU A 723 58.876 2.567 16.487 1.00 0.00 H new ATOM 0 HG LEU A 723 60.587 3.087 14.007 1.00 0.00 H new ATOM 0 HD11 LEU A 723 58.447 3.823 12.972 1.00 0.00 H new ATOM 0 HD12 LEU A 723 58.373 2.106 13.437 1.00 0.00 H new ATOM 0 HD13 LEU A 723 57.571 3.336 14.443 1.00 0.00 H new ATOM 0 HD21 LEU A 723 59.824 5.423 14.308 1.00 0.00 H new ATOM 0 HD22 LEU A 723 58.942 4.947 15.778 1.00 0.00 H new ATOM 0 HD23 LEU A 723 60.718 4.851 15.737 1.00 0.00 H new