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 -16:sc= 1.04 USER MOD Single : A 719 THR OG1 : rot 99:sc= 1.26 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ALA A 701 43.709 -4.383 -6.596 1.00 0.00 N ATOM 279 CA ALA A 701 45.096 -3.934 -6.573 1.00 0.00 C ATOM 280 C ALA A 701 45.795 -4.385 -5.292 1.00 0.00 C ATOM 281 O ALA A 701 47.024 -4.358 -5.208 1.00 0.00 O ATOM 282 CB ALA A 701 45.152 -2.408 -6.672 1.00 0.00 C ATOM 0 HA ALA A 701 45.610 -4.377 -7.426 1.00 0.00 H new ATOM 0 HB1 ALA A 701 46.191 -2.080 -6.654 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.686 -2.086 -7.603 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.619 -1.969 -5.829 1.00 0.00 H new ATOM 288 N ILE A 702 45.008 -4.788 -4.294 1.00 0.00 N ATOM 289 CA ILE A 702 45.572 -5.276 -3.037 1.00 0.00 C ATOM 290 C ILE A 702 46.556 -6.413 -3.296 1.00 0.00 C ATOM 291 O ILE A 702 47.610 -6.482 -2.668 1.00 0.00 O ATOM 292 CB ILE A 702 44.458 -5.768 -2.101 1.00 0.00 C ATOM 293 CG1 ILE A 702 43.647 -6.876 -2.790 1.00 0.00 C ATOM 294 CG2 ILE A 702 43.534 -4.598 -1.741 1.00 0.00 C ATOM 295 CD1 ILE A 702 44.047 -8.240 -2.218 1.00 0.00 C ATOM 0 H ILE A 702 43.989 -4.786 -4.331 1.00 0.00 H new ATOM 0 HA ILE A 702 46.099 -4.449 -2.562 1.00 0.00 H new ATOM 0 HB ILE A 702 44.906 -6.168 -1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 702 42.581 -6.706 -2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 702 43.825 -6.855 -3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 702 42.744 -4.949 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.110 -3.820 -1.240 1.00 0.00 H new ATOM 0 HG23 ILE A 702 43.090 -4.192 -2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 702 43.470 -9.024 -2.709 1.00 0.00 H new ATOM 0 HD12 ILE A 702 45.110 -8.410 -2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 702 43.846 -8.258 -1.147 1.00 0.00 H new ATOM 307 N ILE A 703 46.278 -7.200 -4.334 1.00 0.00 N ATOM 308 CA ILE A 703 47.120 -8.344 -4.664 1.00 0.00 C ATOM 309 C ILE A 703 48.461 -7.875 -5.220 1.00 0.00 C ATOM 310 O ILE A 703 49.511 -8.393 -4.836 1.00 0.00 O ATOM 311 CB ILE A 703 46.404 -9.236 -5.690 1.00 0.00 C ATOM 312 CG1 ILE A 703 47.002 -10.648 -5.651 1.00 0.00 C ATOM 313 CG2 ILE A 703 46.567 -8.650 -7.098 1.00 0.00 C ATOM 314 CD1 ILE A 703 46.225 -11.508 -4.650 1.00 0.00 C ATOM 0 H ILE A 703 45.481 -7.066 -4.956 1.00 0.00 H new ATOM 0 HA ILE A 703 47.305 -8.920 -3.757 1.00 0.00 H new ATOM 0 HB ILE A 703 45.344 -9.282 -5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 703 46.960 -11.099 -6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 703 48.053 -10.601 -5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 703 46.057 -9.288 -7.819 1.00 0.00 H new ATOM 0 HG22 ILE A 703 46.134 -7.650 -7.128 1.00 0.00 H new ATOM 0 HG23 ILE A 703 47.626 -8.595 -7.349 1.00 0.00 H new ATOM 0 HD11 ILE A 703 46.651 -12.511 -4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 703 46.290 -11.060 -3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 703 45.180 -11.566 -4.954 1.00 0.00 H new ATOM 326 N GLY A 704 48.431 -6.737 -5.910 1.00 0.00 N ATOM 327 CA GLY A 704 49.635 -6.184 -6.514 1.00 0.00 C ATOM 328 C GLY A 704 50.441 -5.393 -5.491 1.00 0.00 C ATOM 329 O GLY A 704 51.655 -5.569 -5.377 1.00 0.00 O ATOM 0 H GLY A 704 47.588 -6.183 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 704 50.246 -6.990 -6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 704 49.364 -5.537 -7.349 1.00 0.00 H new ATOM 333 N LEU A 705 49.732 -4.655 -4.639 1.00 0.00 N ATOM 334 CA LEU A 705 50.364 -4.000 -3.497 1.00 0.00 C ATOM 335 C LEU A 705 50.935 -5.031 -2.530 1.00 0.00 C ATOM 336 O LEU A 705 52.062 -4.889 -2.057 1.00 0.00 O ATOM 337 CB LEU A 705 49.345 -3.127 -2.763 1.00 0.00 C ATOM 338 CG LEU A 705 48.852 -2.009 -3.689 1.00 0.00 C ATOM 339 CD1 LEU A 705 47.929 -1.073 -2.903 1.00 0.00 C ATOM 340 CD2 LEU A 705 50.048 -1.217 -4.227 1.00 0.00 C ATOM 0 H LEU A 705 48.727 -4.497 -4.717 1.00 0.00 H new ATOM 0 HA LEU A 705 51.178 -3.378 -3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 705 48.503 -3.735 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 705 49.798 -2.698 -1.869 1.00 0.00 H new ATOM 0 HG LEU A 705 48.306 -2.445 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.576 -0.276 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.076 -1.636 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.477 -0.639 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.693 -0.424 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.599 -0.779 -3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.705 -1.884 -4.785 1.00 0.00 H new ATOM 352 N MET A 706 50.162 -6.082 -2.267 1.00 0.00 N ATOM 353 CA MET A 706 50.540 -7.074 -1.266 1.00 0.00 C ATOM 354 C MET A 706 51.842 -7.762 -1.664 1.00 0.00 C ATOM 355 O MET A 706 52.855 -7.626 -0.977 1.00 0.00 O ATOM 356 CB MET A 706 49.425 -8.119 -1.124 1.00 0.00 C ATOM 357 CG MET A 706 49.884 -9.246 -0.194 1.00 0.00 C ATOM 358 SD MET A 706 48.435 -10.057 0.531 1.00 0.00 S ATOM 359 CE MET A 706 49.330 -11.249 1.560 1.00 0.00 C ATOM 0 H MET A 706 49.273 -6.268 -2.732 1.00 0.00 H new ATOM 0 HA MET A 706 50.688 -6.569 -0.311 1.00 0.00 H new ATOM 0 HB2 MET A 706 48.524 -7.651 -0.726 1.00 0.00 H new ATOM 0 HB3 MET A 706 49.168 -8.525 -2.102 1.00 0.00 H new ATOM 0 HG2 MET A 706 50.480 -9.970 -0.749 1.00 0.00 H new ATOM 0 HG3 MET A 706 50.522 -8.845 0.594 1.00 0.00 H new ATOM 0 HE1 MET A 706 48.617 -11.866 2.107 1.00 0.00 H new ATOM 0 HE2 MET A 706 49.948 -11.885 0.926 1.00 0.00 H new ATOM 0 HE3 MET A 706 49.964 -10.715 2.267 1.00 0.00 H new ATOM 369 N VAL A 707 51.862 -8.299 -2.882 1.00 0.00 N ATOM 370 CA VAL A 707 53.032 -9.021 -3.370 1.00 0.00 C ATOM 371 C VAL A 707 54.166 -8.049 -3.679 1.00 0.00 C ATOM 372 O VAL A 707 55.268 -8.191 -3.149 1.00 0.00 O ATOM 373 CB VAL A 707 52.671 -9.810 -4.635 1.00 0.00 C ATOM 374 CG1 VAL A 707 53.919 -10.519 -5.172 1.00 0.00 C ATOM 375 CG2 VAL A 707 51.595 -10.851 -4.306 1.00 0.00 C ATOM 0 H VAL A 707 51.087 -8.248 -3.544 1.00 0.00 H new ATOM 0 HA VAL A 707 53.361 -9.713 -2.594 1.00 0.00 H new ATOM 0 HB VAL A 707 52.290 -9.122 -5.390 1.00 0.00 H new ATOM 0 HG11 VAL A 707 53.661 -11.079 -6.071 1.00 0.00 H new ATOM 0 HG12 VAL A 707 54.683 -9.779 -5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 707 54.302 -11.204 -4.415 1.00 0.00 H new ATOM 0 HG21 VAL A 707 51.341 -11.409 -5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 707 51.972 -11.537 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 707 50.705 -10.348 -3.929 1.00 0.00 H new ATOM 385 N GLY A 708 53.820 -6.945 -4.335 1.00 0.00 N ATOM 386 CA GLY A 708 54.810 -5.936 -4.699 1.00 0.00 C ATOM 387 C GLY A 708 55.229 -5.111 -3.485 1.00 0.00 C ATOM 388 O GLY A 708 56.120 -4.267 -3.581 1.00 0.00 O ATOM 0 H GLY A 708 52.867 -6.727 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 708 55.685 -6.421 -5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 708 54.398 -5.278 -5.465 1.00 0.00 H new ATOM 392 N GLY A 709 54.702 -5.475 -2.318 1.00 0.00 N ATOM 393 CA GLY A 709 55.109 -4.838 -1.070 1.00 0.00 C ATOM 394 C GLY A 709 56.348 -5.511 -0.486 1.00 0.00 C ATOM 395 O GLY A 709 56.683 -5.301 0.679 1.00 0.00 O ATOM 0 H GLY A 709 53.996 -6.204 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.315 -3.782 -1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.292 -4.887 -0.350 1.00 0.00 H new ATOM 399 N VAL A 710 57.084 -6.230 -1.332 1.00 0.00 N ATOM 400 CA VAL A 710 58.354 -6.822 -0.920 1.00 0.00 C ATOM 401 C VAL A 710 59.367 -5.734 -0.576 1.00 0.00 C ATOM 402 O VAL A 710 60.067 -5.822 0.433 1.00 0.00 O ATOM 403 CB VAL A 710 58.909 -7.706 -2.045 1.00 0.00 C ATOM 404 CG1 VAL A 710 60.297 -8.227 -1.656 1.00 0.00 C ATOM 405 CG2 VAL A 710 57.966 -8.892 -2.283 1.00 0.00 C ATOM 0 H VAL A 710 56.824 -6.415 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 710 58.179 -7.431 -0.033 1.00 0.00 H new ATOM 0 HB VAL A 710 58.987 -7.116 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 710 60.688 -8.854 -2.457 1.00 0.00 H new ATOM 0 HG12 VAL A 710 60.969 -7.385 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 710 60.222 -8.813 -0.740 1.00 0.00 H new ATOM 0 HG21 VAL A 710 58.363 -9.518 -3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 710 57.883 -9.480 -1.369 1.00 0.00 H new ATOM 0 HG23 VAL A 710 56.981 -8.522 -2.567 1.00 0.00 H new ATOM 415 N VAL A 711 59.518 -4.770 -1.481 1.00 0.00 N ATOM 416 CA VAL A 711 60.475 -3.686 -1.282 1.00 0.00 C ATOM 417 C VAL A 711 60.019 -2.774 -0.146 1.00 0.00 C ATOM 418 O VAL A 711 60.764 -2.546 0.807 1.00 0.00 O ATOM 419 CB VAL A 711 60.615 -2.874 -2.575 1.00 0.00 C ATOM 420 CG1 VAL A 711 61.559 -1.689 -2.343 1.00 0.00 C ATOM 421 CG2 VAL A 711 61.184 -3.770 -3.679 1.00 0.00 C ATOM 0 H VAL A 711 58.993 -4.718 -2.354 1.00 0.00 H new ATOM 0 HA VAL A 711 61.441 -4.116 -1.018 1.00 0.00 H new ATOM 0 HB VAL A 711 59.636 -2.501 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 711 61.655 -1.115 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 711 61.155 -1.050 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 711 62.539 -2.058 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 711 61.284 -3.194 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 711 62.162 -4.144 -3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 711 60.511 -4.611 -3.848 1.00 0.00 H new ATOM 431 N ILE A 712 58.730 -2.450 -0.143 1.00 0.00 N ATOM 432 CA ILE A 712 58.186 -1.521 0.844 1.00 0.00 C ATOM 433 C ILE A 712 58.171 -2.164 2.229 1.00 0.00 C ATOM 434 O ILE A 712 58.344 -1.479 3.238 1.00 0.00 O ATOM 435 CB ILE A 712 56.759 -1.111 0.452 1.00 0.00 C ATOM 436 CG1 ILE A 712 56.704 -0.769 -1.046 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.326 0.110 1.276 1.00 0.00 C ATOM 438 CD1 ILE A 712 57.778 0.270 -1.391 1.00 0.00 C ATOM 0 H ILE A 712 58.046 -2.813 -0.807 1.00 0.00 H new ATOM 0 HA ILE A 712 58.821 -0.635 0.871 1.00 0.00 H new ATOM 0 HB ILE A 712 56.083 -1.942 0.654 1.00 0.00 H new ATOM 0 HG12 ILE A 712 56.857 -1.671 -1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 712 55.718 -0.382 -1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.313 0.398 0.995 1.00 0.00 H new ATOM 0 HG22 ILE A 712 56.351 -0.139 2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 712 57.006 0.940 1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 712 57.729 0.504 -2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 712 57.606 1.177 -0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 712 58.763 -0.132 -1.153 1.00 0.00 H new ATOM 450 N ALA A 713 58.154 -3.495 2.255 1.00 0.00 N ATOM 451 CA ALA A 713 58.209 -4.230 3.516 1.00 0.00 C ATOM 452 C ALA A 713 59.526 -3.963 4.234 1.00 0.00 C ATOM 453 O ALA A 713 59.533 -3.477 5.365 1.00 0.00 O ATOM 454 CB ALA A 713 58.066 -5.731 3.254 1.00 0.00 C ATOM 0 H ALA A 713 58.103 -4.083 1.423 1.00 0.00 H new ATOM 0 HA ALA A 713 57.387 -3.891 4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 713 58.108 -6.271 4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 713 57.110 -5.926 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.877 -6.067 2.608 1.00 0.00 H new ATOM 460 N THR A 714 60.628 -4.110 3.503 1.00 0.00 N ATOM 461 CA THR A 714 61.953 -3.974 4.098 1.00 0.00 C ATOM 462 C THR A 714 62.185 -2.538 4.558 1.00 0.00 C ATOM 463 O THR A 714 62.727 -2.312 5.640 1.00 0.00 O ATOM 464 CB THR A 714 63.030 -4.366 3.081 1.00 0.00 C ATOM 465 OG1 THR A 714 62.909 -3.555 1.922 1.00 0.00 O ATOM 466 CG2 THR A 714 62.858 -5.838 2.692 1.00 0.00 C ATOM 0 H THR A 714 60.630 -4.322 2.505 1.00 0.00 H new ATOM 0 HA THR A 714 62.013 -4.637 4.961 1.00 0.00 H new ATOM 0 HB THR A 714 64.014 -4.220 3.525 1.00 0.00 H new ATOM 0 HG1 THR A 714 62.029 -3.123 1.915 1.00 0.00 H new ATOM 0 HG21 THR A 714 63.625 -6.115 1.969 1.00 0.00 H new ATOM 0 HG22 THR A 714 62.954 -6.463 3.580 1.00 0.00 H new ATOM 0 HG23 THR A 714 61.872 -5.985 2.250 1.00 0.00 H new ATOM 474 N VAL A 715 61.557 -1.598 3.855 1.00 0.00 N ATOM 475 CA VAL A 715 61.643 -0.189 4.223 1.00 0.00 C ATOM 476 C VAL A 715 60.942 0.063 5.557 1.00 0.00 C ATOM 477 O VAL A 715 61.416 0.847 6.377 1.00 0.00 O ATOM 478 CB VAL A 715 60.999 0.676 3.133 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.015 2.148 3.560 1.00 0.00 C ATOM 480 CG2 VAL A 715 61.781 0.516 1.824 1.00 0.00 C ATOM 0 H VAL A 715 60.986 -1.786 3.031 1.00 0.00 H new ATOM 0 HA VAL A 715 62.695 0.077 4.324 1.00 0.00 H new ATOM 0 HB VAL A 715 59.968 0.356 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 715 60.556 2.758 2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.456 2.264 4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.045 2.471 3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.323 1.131 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 715 62.813 0.832 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.764 -0.529 1.515 1.00 0.00 H new ATOM 490 N ILE A 716 59.856 -0.668 5.797 1.00 0.00 N ATOM 491 CA ILE A 716 59.137 -0.561 7.064 1.00 0.00 C ATOM 492 C ILE A 716 59.875 -1.319 8.165 1.00 0.00 C ATOM 493 O ILE A 716 59.940 -0.859 9.306 1.00 0.00 O ATOM 494 CB ILE A 716 57.717 -1.121 6.908 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.909 -0.210 5.977 1.00 0.00 C ATOM 496 CG2 ILE A 716 57.033 -1.186 8.280 1.00 0.00 C ATOM 497 CD1 ILE A 716 55.686 -0.965 5.449 1.00 0.00 C ATOM 0 H ILE A 716 59.457 -1.336 5.137 1.00 0.00 H new ATOM 0 HA ILE A 716 59.081 0.491 7.343 1.00 0.00 H new ATOM 0 HB ILE A 716 57.769 -2.124 6.483 1.00 0.00 H new ATOM 0 HG12 ILE A 716 56.592 0.685 6.513 1.00 0.00 H new ATOM 0 HG13 ILE A 716 57.531 0.120 5.145 1.00 0.00 H new ATOM 0 HG21 ILE A 716 56.025 -1.584 8.165 1.00 0.00 H new ATOM 0 HG22 ILE A 716 57.606 -1.835 8.942 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.981 -0.185 8.709 1.00 0.00 H new ATOM 0 HD11 ILE A 716 55.114 -0.314 4.788 1.00 0.00 H new ATOM 0 HD12 ILE A 716 56.013 -1.846 4.897 1.00 0.00 H new ATOM 0 HD13 ILE A 716 55.059 -1.273 6.286 1.00 0.00 H new ATOM 509 N VAL A 717 60.547 -2.403 7.784 1.00 0.00 N ATOM 510 CA VAL A 717 61.234 -3.248 8.756 1.00 0.00 C ATOM 511 C VAL A 717 62.370 -2.477 9.424 1.00 0.00 C ATOM 512 O VAL A 717 62.390 -2.335 10.646 1.00 0.00 O ATOM 513 CB VAL A 717 61.794 -4.498 8.062 1.00 0.00 C ATOM 514 CG1 VAL A 717 62.682 -5.279 9.038 1.00 0.00 C ATOM 515 CG2 VAL A 717 60.638 -5.391 7.597 1.00 0.00 C ATOM 0 H VAL A 717 60.630 -2.715 6.816 1.00 0.00 H new ATOM 0 HA VAL A 717 60.518 -3.551 9.520 1.00 0.00 H new ATOM 0 HB VAL A 717 62.387 -4.193 7.200 1.00 0.00 H new ATOM 0 HG11 VAL A 717 63.077 -6.165 8.541 1.00 0.00 H new ATOM 0 HG12 VAL A 717 63.508 -4.647 9.364 1.00 0.00 H new ATOM 0 HG13 VAL A 717 62.093 -5.581 9.904 1.00 0.00 H new ATOM 0 HG21 VAL A 717 61.038 -6.277 7.105 1.00 0.00 H new ATOM 0 HG22 VAL A 717 60.042 -5.692 8.458 1.00 0.00 H new ATOM 0 HG23 VAL A 717 60.011 -4.839 6.897 1.00 0.00 H new ATOM 525 N ILE A 718 63.172 -1.801 8.605 1.00 0.00 N ATOM 526 CA ILE A 718 64.305 -1.032 9.115 1.00 0.00 C ATOM 527 C ILE A 718 63.820 0.160 9.936 1.00 0.00 C ATOM 528 O ILE A 718 64.434 0.520 10.941 1.00 0.00 O ATOM 529 CB ILE A 718 65.176 -0.539 7.952 1.00 0.00 C ATOM 530 CG1 ILE A 718 64.319 0.270 6.967 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.792 -1.742 7.230 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.217 0.912 5.906 1.00 0.00 C ATOM 0 H ILE A 718 63.060 -1.770 7.592 1.00 0.00 H new ATOM 0 HA ILE A 718 64.898 -1.682 9.758 1.00 0.00 H new ATOM 0 HB ILE A 718 65.971 0.098 8.341 1.00 0.00 H new ATOM 0 HG12 ILE A 718 63.585 -0.380 6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 718 63.764 1.041 7.502 1.00 0.00 H new ATOM 0 HG21 ILE A 718 66.411 -1.393 6.404 1.00 0.00 H new ATOM 0 HG22 ILE A 718 66.406 -2.310 7.929 1.00 0.00 H new ATOM 0 HG23 ILE A 718 64.997 -2.380 6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 718 64.605 1.485 5.209 1.00 0.00 H new ATOM 0 HD12 ILE A 718 65.934 1.576 6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 718 65.752 0.133 5.363 1.00 0.00 H new ATOM 544 N THR A 719 62.636 0.662 9.594 1.00 0.00 N ATOM 545 CA THR A 719 62.025 1.749 10.352 1.00 0.00 C ATOM 546 C THR A 719 61.538 1.245 11.707 1.00 0.00 C ATOM 547 O THR A 719 61.784 1.877 12.734 1.00 0.00 O ATOM 548 CB THR A 719 60.848 2.337 9.567 1.00 0.00 C ATOM 549 OG1 THR A 719 61.275 2.674 8.257 1.00 0.00 O ATOM 550 CG2 THR A 719 60.330 3.595 10.273 1.00 0.00 C ATOM 0 H THR A 719 62.084 0.335 8.801 1.00 0.00 H new ATOM 0 HA THR A 719 62.774 2.524 10.513 1.00 0.00 H new ATOM 0 HB THR A 719 60.048 1.599 9.513 1.00 0.00 H new ATOM 0 HG1 THR A 719 61.016 1.962 7.635 1.00 0.00 H new ATOM 0 HG21 THR A 719 59.493 4.009 9.711 1.00 0.00 H new ATOM 0 HG22 THR A 719 59.999 3.337 11.279 1.00 0.00 H new ATOM 0 HG23 THR A 719 61.129 4.334 10.332 1.00 0.00 H new ATOM 558 N LEU A 720 61.040 0.012 11.722 1.00 0.00 N ATOM 559 CA LEU A 720 60.506 -0.574 12.947 1.00 0.00 C ATOM 560 C LEU A 720 61.638 -0.956 13.897 1.00 0.00 C ATOM 561 O LEU A 720 61.425 -1.095 15.102 1.00 0.00 O ATOM 562 CB LEU A 720 59.672 -1.817 12.613 1.00 0.00 C ATOM 563 CG LEU A 720 58.292 -1.705 13.272 1.00 0.00 C ATOM 564 CD1 LEU A 720 57.455 -0.644 12.543 1.00 0.00 C ATOM 565 CD2 LEU A 720 57.580 -3.061 13.201 1.00 0.00 C ATOM 0 H LEU A 720 60.995 -0.597 10.905 1.00 0.00 H new ATOM 0 HA LEU A 720 59.873 0.166 13.436 1.00 0.00 H new ATOM 0 HB2 LEU A 720 59.563 -1.914 11.533 1.00 0.00 H new ATOM 0 HB3 LEU A 720 60.182 -2.714 12.964 1.00 0.00 H new ATOM 0 HG LEU A 720 58.412 -1.413 14.315 1.00 0.00 H new ATOM 0 HD11 LEU A 720 56.475 -0.567 13.014 1.00 0.00 H new ATOM 0 HD12 LEU A 720 57.961 0.320 12.599 1.00 0.00 H new ATOM 0 HD13 LEU A 720 57.334 -0.931 11.498 1.00 0.00 H new ATOM 0 HD21 LEU A 720 56.599 -2.982 13.669 1.00 0.00 H new ATOM 0 HD22 LEU A 720 57.462 -3.356 12.158 1.00 0.00 H new ATOM 0 HD23 LEU A 720 58.173 -3.811 13.725 1.00 0.00 H new ATOM 577 N VAL A 721 62.819 -1.203 13.335 1.00 0.00 N ATOM 578 CA VAL A 721 63.974 -1.599 14.137 1.00 0.00 C ATOM 579 C VAL A 721 64.385 -0.472 15.081 1.00 0.00 C ATOM 580 O VAL A 721 64.544 -0.687 16.283 1.00 0.00 O ATOM 581 CB VAL A 721 65.150 -1.959 13.219 1.00 0.00 C ATOM 582 CG1 VAL A 721 66.427 -2.121 14.050 1.00 0.00 C ATOM 583 CG2 VAL A 721 64.848 -3.272 12.489 1.00 0.00 C ATOM 0 H VAL A 721 63.001 -1.137 12.334 1.00 0.00 H new ATOM 0 HA VAL A 721 63.699 -2.470 14.731 1.00 0.00 H new ATOM 0 HB VAL A 721 65.292 -1.161 12.491 1.00 0.00 H new ATOM 0 HG11 VAL A 721 67.259 -2.377 13.393 1.00 0.00 H new ATOM 0 HG12 VAL A 721 66.646 -1.186 14.566 1.00 0.00 H new ATOM 0 HG13 VAL A 721 66.286 -2.916 14.783 1.00 0.00 H new ATOM 0 HG21 VAL A 721 65.684 -3.527 11.837 1.00 0.00 H new ATOM 0 HG22 VAL A 721 64.701 -4.068 13.219 1.00 0.00 H new ATOM 0 HG23 VAL A 721 63.944 -3.156 11.891 1.00 0.00 H new ATOM 593 N MET A 722 64.489 0.739 14.540 1.00 0.00 N ATOM 594 CA MET A 722 64.946 1.879 15.327 1.00 0.00 C ATOM 595 C MET A 722 63.795 2.457 16.144 1.00 0.00 C ATOM 596 O MET A 722 64.004 2.958 17.250 1.00 0.00 O ATOM 597 CB MET A 722 65.534 2.955 14.401 1.00 0.00 C ATOM 598 CG MET A 722 64.417 3.832 13.824 1.00 0.00 C ATOM 599 SD MET A 722 64.061 5.188 14.969 1.00 0.00 S ATOM 600 CE MET A 722 63.483 6.388 13.743 1.00 0.00 C ATOM 0 H MET A 722 64.265 0.955 13.569 1.00 0.00 H new ATOM 0 HA MET A 722 65.722 1.542 16.014 1.00 0.00 H new ATOM 0 HB2 MET A 722 66.241 3.573 14.954 1.00 0.00 H new ATOM 0 HB3 MET A 722 66.089 2.483 13.591 1.00 0.00 H new ATOM 0 HG2 MET A 722 64.717 4.230 12.854 1.00 0.00 H new ATOM 0 HG3 MET A 722 63.520 3.235 13.660 1.00 0.00 H new ATOM 0 HE1 MET A 722 63.206 7.316 14.244 1.00 0.00 H new ATOM 0 HE2 MET A 722 64.279 6.587 13.025 1.00 0.00 H new ATOM 0 HE3 MET A 722 62.615 5.985 13.221 1.00 0.00 H new ATOM 610 N LEU A 723 62.571 2.205 15.685 1.00 0.00 N ATOM 611 CA LEU A 723 61.384 2.614 16.426 1.00 0.00 C ATOM 612 C LEU A 723 60.960 1.525 17.411 1.00 0.00 C ATOM 613 O LEU A 723 59.962 1.675 18.118 1.00 0.00 O ATOM 614 CB LEU A 723 60.232 2.903 15.456 1.00 0.00 C ATOM 615 CG LEU A 723 60.550 4.148 14.614 1.00 0.00 C ATOM 616 CD1 LEU A 723 59.487 4.303 13.522 1.00 0.00 C ATOM 617 CD2 LEU A 723 60.548 5.395 15.505 1.00 0.00 C ATOM 0 H LEU A 723 62.377 1.722 14.808 1.00 0.00 H new ATOM 0 HA LEU A 723 61.625 3.519 16.984 1.00 0.00 H new ATOM 0 HB2 LEU A 723 60.072 2.045 14.804 1.00 0.00 H new ATOM 0 HB3 LEU A 723 59.308 3.057 16.013 1.00 0.00 H new ATOM 0 HG LEU A 723 61.534 4.034 14.160 1.00 0.00 H new ATOM 0 HD11 LEU A 723 59.708 5.185 12.922 1.00 0.00 H new ATOM 0 HD12 LEU A 723 59.490 3.420 12.884 1.00 0.00 H new ATOM 0 HD13 LEU A 723 58.506 4.414 13.983 1.00 0.00 H new ATOM 0 HD21 LEU A 723 60.774 6.274 14.901 1.00 0.00 H new ATOM 0 HD22 LEU A 723 59.566 5.513 15.964 1.00 0.00 H new ATOM 0 HD23 LEU A 723 61.302 5.286 16.285 1.00 0.00 H new