USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 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 -157:sc= -0.0139 (180deg=-0.362) USER MOD Single : A 714 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 719 THR OG1 : rot 77:sc= 0.991 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ALA A 701 43.552 -5.075 -7.062 1.00 0.00 N ATOM 279 CA ALA A 701 44.904 -4.575 -7.286 1.00 0.00 C ATOM 280 C ALA A 701 45.762 -4.767 -6.039 1.00 0.00 C ATOM 281 O ALA A 701 46.893 -5.239 -6.131 1.00 0.00 O ATOM 282 CB ALA A 701 44.855 -3.089 -7.655 1.00 0.00 C ATOM 0 HA ALA A 701 45.349 -5.138 -8.106 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.868 -2.722 -7.821 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.268 -2.959 -8.564 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.394 -2.527 -6.843 1.00 0.00 H new ATOM 288 N ILE A 702 45.142 -4.600 -4.873 1.00 0.00 N ATOM 289 CA ILE A 702 45.873 -4.633 -3.608 1.00 0.00 C ATOM 290 C ILE A 702 46.586 -5.973 -3.433 1.00 0.00 C ATOM 291 O ILE A 702 47.737 -6.015 -2.997 1.00 0.00 O ATOM 292 CB ILE A 702 44.899 -4.398 -2.442 1.00 0.00 C ATOM 293 CG1 ILE A 702 44.596 -2.898 -2.326 1.00 0.00 C ATOM 294 CG2 ILE A 702 45.520 -4.892 -1.130 1.00 0.00 C ATOM 295 CD1 ILE A 702 43.298 -2.688 -1.541 1.00 0.00 C ATOM 0 H ILE A 702 44.139 -4.441 -4.778 1.00 0.00 H new ATOM 0 HA ILE A 702 46.624 -3.843 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 702 43.977 -4.948 -2.631 1.00 0.00 H new ATOM 0 HG12 ILE A 702 45.420 -2.389 -1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 702 44.506 -2.458 -3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 702 44.822 -4.721 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 702 45.735 -5.958 -1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 702 46.445 -4.349 -0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 702 43.089 -1.621 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 702 42.476 -3.182 -2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 702 43.404 -3.111 -0.542 1.00 0.00 H new ATOM 307 N ILE A 703 45.975 -7.030 -3.961 1.00 0.00 N ATOM 308 CA ILE A 703 46.596 -8.352 -3.950 1.00 0.00 C ATOM 309 C ILE A 703 47.853 -8.361 -4.818 1.00 0.00 C ATOM 310 O ILE A 703 48.936 -8.712 -4.347 1.00 0.00 O ATOM 311 CB ILE A 703 45.600 -9.397 -4.467 1.00 0.00 C ATOM 312 CG1 ILE A 703 44.374 -9.438 -3.546 1.00 0.00 C ATOM 313 CG2 ILE A 703 46.268 -10.777 -4.493 1.00 0.00 C ATOM 314 CD1 ILE A 703 43.203 -10.111 -4.270 1.00 0.00 C ATOM 0 H ILE A 703 45.055 -6.998 -4.400 1.00 0.00 H new ATOM 0 HA ILE A 703 46.878 -8.596 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 703 45.287 -9.128 -5.476 1.00 0.00 H new ATOM 0 HG12 ILE A 703 44.612 -9.984 -2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 703 44.097 -8.427 -3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 703 45.558 -11.518 -4.861 1.00 0.00 H new ATOM 0 HG22 ILE A 703 47.136 -10.749 -5.151 1.00 0.00 H new ATOM 0 HG23 ILE A 703 46.585 -11.047 -3.486 1.00 0.00 H new ATOM 0 HD11 ILE A 703 42.335 -10.138 -3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 703 42.959 -9.546 -5.170 1.00 0.00 H new ATOM 0 HD13 ILE A 703 43.481 -11.128 -4.544 1.00 0.00 H new ATOM 326 N GLY A 704 47.744 -7.768 -6.005 1.00 0.00 N ATOM 327 CA GLY A 704 48.840 -7.787 -6.967 1.00 0.00 C ATOM 328 C GLY A 704 49.930 -6.790 -6.576 1.00 0.00 C ATOM 329 O GLY A 704 51.118 -7.045 -6.784 1.00 0.00 O ATOM 0 H GLY A 704 46.911 -7.271 -6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.263 -8.790 -7.022 1.00 0.00 H new ATOM 0 HA3 GLY A 704 48.461 -7.546 -7.960 1.00 0.00 H new ATOM 333 N LEU A 705 49.528 -5.714 -5.901 1.00 0.00 N ATOM 334 CA LEU A 705 50.481 -4.719 -5.415 1.00 0.00 C ATOM 335 C LEU A 705 51.356 -5.298 -4.308 1.00 0.00 C ATOM 336 O LEU A 705 52.539 -4.970 -4.215 1.00 0.00 O ATOM 337 CB LEU A 705 49.732 -3.490 -4.888 1.00 0.00 C ATOM 338 CG LEU A 705 49.027 -2.780 -6.049 1.00 0.00 C ATOM 339 CD1 LEU A 705 48.020 -1.768 -5.494 1.00 0.00 C ATOM 340 CD2 LEU A 705 50.061 -2.050 -6.909 1.00 0.00 C ATOM 0 H LEU A 705 48.553 -5.510 -5.679 1.00 0.00 H new ATOM 0 HA LEU A 705 51.122 -4.427 -6.247 1.00 0.00 H new ATOM 0 HB2 LEU A 705 49.003 -3.791 -4.136 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.429 -2.808 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 705 48.504 -3.517 -6.659 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.519 -1.263 -6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.281 -2.287 -4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.543 -1.032 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.557 -1.546 -7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.586 -1.314 -6.300 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.777 -2.769 -7.306 1.00 0.00 H new ATOM 352 N MET A 706 50.837 -6.321 -3.629 1.00 0.00 N ATOM 353 CA MET A 706 51.577 -6.962 -2.546 1.00 0.00 C ATOM 354 C MET A 706 52.814 -7.679 -3.087 1.00 0.00 C ATOM 355 O MET A 706 53.855 -7.715 -2.430 1.00 0.00 O ATOM 356 CB MET A 706 50.680 -7.970 -1.824 1.00 0.00 C ATOM 357 CG MET A 706 51.336 -8.386 -0.501 1.00 0.00 C ATOM 358 SD MET A 706 51.538 -10.183 -0.465 1.00 0.00 S ATOM 359 CE MET A 706 49.780 -10.620 -0.418 1.00 0.00 C ATOM 0 H MET A 706 49.915 -6.720 -3.808 1.00 0.00 H new ATOM 0 HA MET A 706 51.895 -6.189 -1.846 1.00 0.00 H new ATOM 0 HB2 MET A 706 49.701 -7.530 -1.634 1.00 0.00 H new ATOM 0 HB3 MET A 706 50.519 -8.845 -2.453 1.00 0.00 H new ATOM 0 HG2 MET A 706 52.305 -7.898 -0.394 1.00 0.00 H new ATOM 0 HG3 MET A 706 50.722 -8.062 0.339 1.00 0.00 H new ATOM 0 HE1 MET A 706 49.664 -11.616 0.009 1.00 0.00 H new ATOM 0 HE2 MET A 706 49.242 -9.898 0.196 1.00 0.00 H new ATOM 0 HE3 MET A 706 49.375 -10.609 -1.430 1.00 0.00 H new ATOM 369 N VAL A 707 52.727 -8.136 -4.334 1.00 0.00 N ATOM 370 CA VAL A 707 53.844 -8.834 -4.965 1.00 0.00 C ATOM 371 C VAL A 707 55.055 -7.910 -5.080 1.00 0.00 C ATOM 372 O VAL A 707 56.172 -8.296 -4.733 1.00 0.00 O ATOM 373 CB VAL A 707 53.437 -9.325 -6.359 1.00 0.00 C ATOM 374 CG1 VAL A 707 54.616 -10.049 -7.017 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.253 -10.289 -6.238 1.00 0.00 C ATOM 0 H VAL A 707 51.901 -8.037 -4.924 1.00 0.00 H new ATOM 0 HA VAL A 707 54.111 -9.690 -4.345 1.00 0.00 H new ATOM 0 HB VAL A 707 53.150 -8.470 -6.971 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.323 -10.396 -8.008 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.459 -9.364 -7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 707 54.907 -10.903 -6.404 1.00 0.00 H new ATOM 0 HG21 VAL A 707 51.965 -10.637 -7.230 1.00 0.00 H new ATOM 0 HG22 VAL A 707 52.540 -11.142 -5.623 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.411 -9.775 -5.775 1.00 0.00 H new ATOM 385 N GLY A 708 54.792 -6.642 -5.391 1.00 0.00 N ATOM 386 CA GLY A 708 55.857 -5.648 -5.495 1.00 0.00 C ATOM 387 C GLY A 708 56.074 -4.934 -4.164 1.00 0.00 C ATOM 388 O GLY A 708 57.006 -4.142 -4.024 1.00 0.00 O ATOM 0 H GLY A 708 53.856 -6.281 -5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.782 -6.133 -5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.605 -4.919 -6.265 1.00 0.00 H new ATOM 392 N GLY A 709 55.277 -5.301 -3.162 1.00 0.00 N ATOM 393 CA GLY A 709 55.329 -4.630 -1.865 1.00 0.00 C ATOM 394 C GLY A 709 56.470 -5.174 -1.010 1.00 0.00 C ATOM 395 O GLY A 709 56.589 -4.834 0.168 1.00 0.00 O ATOM 0 H GLY A 709 54.592 -6.054 -3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.460 -3.558 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.382 -4.767 -1.343 1.00 0.00 H new ATOM 399 N VAL A 710 57.365 -5.934 -1.639 1.00 0.00 N ATOM 400 CA VAL A 710 58.489 -6.532 -0.925 1.00 0.00 C ATOM 401 C VAL A 710 59.477 -5.457 -0.481 1.00 0.00 C ATOM 402 O VAL A 710 59.791 -5.349 0.705 1.00 0.00 O ATOM 403 CB VAL A 710 59.209 -7.552 -1.820 1.00 0.00 C ATOM 404 CG1 VAL A 710 58.544 -8.924 -1.670 1.00 0.00 C ATOM 405 CG2 VAL A 710 59.137 -7.107 -3.287 1.00 0.00 C ATOM 0 H VAL A 710 57.333 -6.149 -2.636 1.00 0.00 H new ATOM 0 HA VAL A 710 58.098 -7.040 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 710 60.254 -7.616 -1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 710 59.055 -9.647 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 710 58.605 -9.246 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 710 57.498 -8.856 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 710 59.650 -7.836 -3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 710 58.094 -7.034 -3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 710 59.616 -6.134 -3.396 1.00 0.00 H new ATOM 415 N VAL A 711 59.806 -4.552 -1.398 1.00 0.00 N ATOM 416 CA VAL A 711 60.776 -3.500 -1.108 1.00 0.00 C ATOM 417 C VAL A 711 60.216 -2.532 -0.072 1.00 0.00 C ATOM 418 O VAL A 711 60.805 -2.350 0.994 1.00 0.00 O ATOM 419 CB VAL A 711 61.121 -2.736 -2.392 1.00 0.00 C ATOM 420 CG1 VAL A 711 62.211 -1.700 -2.097 1.00 0.00 C ATOM 421 CG2 VAL A 711 61.622 -3.718 -3.456 1.00 0.00 C ATOM 0 H VAL A 711 59.419 -4.525 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 711 61.679 -3.962 -0.709 1.00 0.00 H new ATOM 0 HB VAL A 711 60.229 -2.228 -2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 711 62.455 -1.158 -3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 711 61.852 -0.999 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 711 63.103 -2.206 -1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 711 61.867 -3.173 -4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 711 62.512 -4.229 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 711 60.844 -4.451 -3.669 1.00 0.00 H new ATOM 431 N ILE A 712 58.977 -2.104 -0.296 1.00 0.00 N ATOM 432 CA ILE A 712 58.293 -1.221 0.641 1.00 0.00 C ATOM 433 C ILE A 712 58.196 -1.870 2.021 1.00 0.00 C ATOM 434 O ILE A 712 58.363 -1.201 3.042 1.00 0.00 O ATOM 435 CB ILE A 712 56.887 -0.901 0.111 1.00 0.00 C ATOM 436 CG1 ILE A 712 56.979 0.197 -0.958 1.00 0.00 C ATOM 437 CG2 ILE A 712 55.983 -0.433 1.259 1.00 0.00 C ATOM 438 CD1 ILE A 712 57.203 1.561 -0.296 1.00 0.00 C ATOM 0 H ILE A 712 58.427 -2.355 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 712 58.865 -0.298 0.736 1.00 0.00 H new ATOM 0 HB ILE A 712 56.459 -1.802 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.797 -0.021 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 712 56.063 0.217 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 712 54.989 -0.209 0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 712 55.911 -1.220 2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 712 56.406 0.463 1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 712 57.267 2.332 -1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 712 56.371 1.782 0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 712 58.131 1.540 0.275 1.00 0.00 H new ATOM 450 N ALA A 713 57.917 -3.171 2.042 1.00 0.00 N ATOM 451 CA ALA A 713 57.801 -3.896 3.303 1.00 0.00 C ATOM 452 C ALA A 713 59.099 -3.797 4.099 1.00 0.00 C ATOM 453 O ALA A 713 59.115 -3.207 5.178 1.00 0.00 O ATOM 454 CB ALA A 713 57.470 -5.367 3.034 1.00 0.00 C ATOM 0 H ALA A 713 57.768 -3.740 1.208 1.00 0.00 H new ATOM 0 HA ALA A 713 56.997 -3.447 3.886 1.00 0.00 H new ATOM 0 HB1 ALA A 713 57.385 -5.900 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 713 56.526 -5.435 2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.263 -5.815 2.435 1.00 0.00 H new ATOM 460 N THR A 714 60.212 -4.095 3.429 1.00 0.00 N ATOM 461 CA THR A 714 61.520 -4.070 4.080 1.00 0.00 C ATOM 462 C THR A 714 61.832 -2.669 4.598 1.00 0.00 C ATOM 463 O THR A 714 62.244 -2.504 5.746 1.00 0.00 O ATOM 464 CB THR A 714 62.609 -4.502 3.091 1.00 0.00 C ATOM 465 OG1 THR A 714 62.050 -5.364 2.111 1.00 0.00 O ATOM 466 CG2 THR A 714 63.722 -5.241 3.841 1.00 0.00 C ATOM 0 H THR A 714 60.234 -4.355 2.443 1.00 0.00 H new ATOM 0 HA THR A 714 61.498 -4.763 4.921 1.00 0.00 H new ATOM 0 HB THR A 714 63.022 -3.618 2.605 1.00 0.00 H new ATOM 0 HG1 THR A 714 62.748 -5.637 1.479 1.00 0.00 H new ATOM 0 HG21 THR A 714 64.495 -5.547 3.136 1.00 0.00 H new ATOM 0 HG22 THR A 714 64.156 -4.580 4.591 1.00 0.00 H new ATOM 0 HG23 THR A 714 63.308 -6.122 4.330 1.00 0.00 H new ATOM 474 N VAL A 715 61.451 -1.663 3.814 1.00 0.00 N ATOM 475 CA VAL A 715 61.702 -0.273 4.182 1.00 0.00 C ATOM 476 C VAL A 715 60.980 0.073 5.480 1.00 0.00 C ATOM 477 O VAL A 715 61.613 0.426 6.475 1.00 0.00 O ATOM 478 CB VAL A 715 61.213 0.657 3.062 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.472 2.117 3.453 1.00 0.00 C ATOM 480 CG2 VAL A 715 61.957 0.333 1.760 1.00 0.00 C ATOM 0 H VAL A 715 60.969 -1.784 2.923 1.00 0.00 H new ATOM 0 HA VAL A 715 62.774 -0.140 4.327 1.00 0.00 H new ATOM 0 HB VAL A 715 60.144 0.508 2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 715 61.124 2.774 2.656 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.936 2.348 4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.540 2.268 3.607 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.608 0.995 0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 715 63.027 0.477 1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.765 -0.703 1.479 1.00 0.00 H new ATOM 490 N ILE A 716 59.680 -0.209 5.508 1.00 0.00 N ATOM 491 CA ILE A 716 58.867 0.062 6.686 1.00 0.00 C ATOM 492 C ILE A 716 59.328 -0.793 7.864 1.00 0.00 C ATOM 493 O ILE A 716 59.538 -0.280 8.963 1.00 0.00 O ATOM 494 CB ILE A 716 57.395 -0.232 6.368 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.819 0.912 5.525 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.595 -0.364 7.671 1.00 0.00 C ATOM 497 CD1 ILE A 716 55.457 0.504 4.954 1.00 0.00 C ATOM 0 H ILE A 716 59.169 -0.624 4.729 1.00 0.00 H new ATOM 0 HA ILE A 716 58.978 1.111 6.959 1.00 0.00 H new ATOM 0 HB ILE A 716 57.326 -1.167 5.812 1.00 0.00 H new ATOM 0 HG12 ILE A 716 56.713 1.808 6.136 1.00 0.00 H new ATOM 0 HG13 ILE A 716 57.504 1.158 4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.551 -0.573 7.437 1.00 0.00 H new ATOM 0 HG22 ILE A 716 57.003 -1.180 8.268 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.662 0.567 8.235 1.00 0.00 H new ATOM 0 HD11 ILE A 716 55.053 1.321 4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 716 55.575 -0.380 4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 716 54.772 0.280 5.772 1.00 0.00 H new ATOM 509 N VAL A 717 59.677 -2.043 7.569 1.00 0.00 N ATOM 510 CA VAL A 717 60.043 -2.993 8.614 1.00 0.00 C ATOM 511 C VAL A 717 61.364 -2.589 9.259 1.00 0.00 C ATOM 512 O VAL A 717 61.459 -2.495 10.484 1.00 0.00 O ATOM 513 CB VAL A 717 60.168 -4.401 8.020 1.00 0.00 C ATOM 514 CG1 VAL A 717 60.719 -5.362 9.080 1.00 0.00 C ATOM 515 CG2 VAL A 717 58.791 -4.890 7.555 1.00 0.00 C ATOM 0 H VAL A 717 59.714 -2.419 6.622 1.00 0.00 H new ATOM 0 HA VAL A 717 59.263 -2.991 9.375 1.00 0.00 H new ATOM 0 HB VAL A 717 60.848 -4.371 7.169 1.00 0.00 H new ATOM 0 HG11 VAL A 717 60.807 -6.362 8.654 1.00 0.00 H new ATOM 0 HG12 VAL A 717 61.701 -5.019 9.407 1.00 0.00 H new ATOM 0 HG13 VAL A 717 60.042 -5.389 9.934 1.00 0.00 H new ATOM 0 HG21 VAL A 717 58.884 -5.891 7.133 1.00 0.00 H new ATOM 0 HG22 VAL A 717 58.108 -4.916 8.404 1.00 0.00 H new ATOM 0 HG23 VAL A 717 58.401 -4.211 6.796 1.00 0.00 H new ATOM 525 N ILE A 718 62.310 -2.164 8.426 1.00 0.00 N ATOM 526 CA ILE A 718 63.609 -1.715 8.916 1.00 0.00 C ATOM 527 C ILE A 718 63.446 -0.499 9.822 1.00 0.00 C ATOM 528 O ILE A 718 64.050 -0.430 10.894 1.00 0.00 O ATOM 529 CB ILE A 718 64.519 -1.365 7.730 1.00 0.00 C ATOM 530 CG1 ILE A 718 65.042 -2.657 7.090 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.703 -0.518 8.212 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.576 -2.360 5.685 1.00 0.00 C ATOM 0 H ILE A 718 62.202 -2.121 7.413 1.00 0.00 H new ATOM 0 HA ILE A 718 64.063 -2.520 9.493 1.00 0.00 H new ATOM 0 HB ILE A 718 63.948 -0.797 6.996 1.00 0.00 H new ATOM 0 HG12 ILE A 718 65.832 -3.085 7.707 1.00 0.00 H new ATOM 0 HG13 ILE A 718 64.243 -3.397 7.037 1.00 0.00 H new ATOM 0 HG21 ILE A 718 66.344 -0.274 7.365 1.00 0.00 H new ATOM 0 HG22 ILE A 718 65.332 0.402 8.664 1.00 0.00 H new ATOM 0 HG23 ILE A 718 66.275 -1.080 8.950 1.00 0.00 H new ATOM 0 HD11 ILE A 718 65.946 -3.281 5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 718 64.774 -1.952 5.070 1.00 0.00 H new ATOM 0 HD13 ILE A 718 66.388 -1.636 5.750 1.00 0.00 H new ATOM 544 N THR A 719 62.495 0.365 9.473 1.00 0.00 N ATOM 545 CA THR A 719 62.215 1.549 10.278 1.00 0.00 C ATOM 546 C THR A 719 61.500 1.160 11.570 1.00 0.00 C ATOM 547 O THR A 719 61.810 1.687 12.638 1.00 0.00 O ATOM 548 CB THR A 719 61.342 2.527 9.484 1.00 0.00 C ATOM 549 OG1 THR A 719 61.812 2.601 8.146 1.00 0.00 O ATOM 550 CG2 THR A 719 61.411 3.916 10.125 1.00 0.00 C ATOM 0 H THR A 719 61.909 0.268 8.644 1.00 0.00 H new ATOM 0 HA THR A 719 63.161 2.028 10.528 1.00 0.00 H new ATOM 0 HB THR A 719 60.310 2.177 9.490 1.00 0.00 H new ATOM 0 HG1 THR A 719 61.523 1.804 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 719 60.789 4.609 9.559 1.00 0.00 H new ATOM 0 HG22 THR A 719 61.050 3.861 11.152 1.00 0.00 H new ATOM 0 HG23 THR A 719 62.443 4.268 10.121 1.00 0.00 H new ATOM 558 N LEU A 720 60.690 0.108 11.490 1.00 0.00 N ATOM 559 CA LEU A 720 59.915 -0.341 12.642 1.00 0.00 C ATOM 560 C LEU A 720 60.836 -0.861 13.741 1.00 0.00 C ATOM 561 O LEU A 720 60.528 -0.743 14.926 1.00 0.00 O ATOM 562 CB LEU A 720 58.947 -1.448 12.219 1.00 0.00 C ATOM 563 CG LEU A 720 57.886 -1.650 13.309 1.00 0.00 C ATOM 564 CD1 LEU A 720 56.614 -0.882 12.936 1.00 0.00 C ATOM 565 CD2 LEU A 720 57.564 -3.142 13.442 1.00 0.00 C ATOM 0 H LEU A 720 60.554 -0.446 10.645 1.00 0.00 H new ATOM 0 HA LEU A 720 59.352 0.508 13.029 1.00 0.00 H new ATOM 0 HB2 LEU A 720 58.468 -1.185 11.276 1.00 0.00 H new ATOM 0 HB3 LEU A 720 59.492 -2.377 12.052 1.00 0.00 H new ATOM 0 HG LEU A 720 58.268 -1.277 14.259 1.00 0.00 H new ATOM 0 HD11 LEU A 720 55.861 -1.026 13.711 1.00 0.00 H new ATOM 0 HD12 LEU A 720 56.843 0.180 12.846 1.00 0.00 H new ATOM 0 HD13 LEU A 720 56.231 -1.252 11.985 1.00 0.00 H new ATOM 0 HD21 LEU A 720 56.810 -3.284 14.217 1.00 0.00 H new ATOM 0 HD22 LEU A 720 57.184 -3.518 12.492 1.00 0.00 H new ATOM 0 HD23 LEU A 720 58.469 -3.687 13.712 1.00 0.00 H new ATOM 577 N VAL A 721 61.951 -1.466 13.336 1.00 0.00 N ATOM 578 CA VAL A 721 62.949 -1.929 14.296 1.00 0.00 C ATOM 579 C VAL A 721 63.427 -0.772 15.169 1.00 0.00 C ATOM 580 O VAL A 721 63.402 -0.865 16.397 1.00 0.00 O ATOM 581 CB VAL A 721 64.143 -2.544 13.557 1.00 0.00 C ATOM 582 CG1 VAL A 721 65.226 -2.936 14.569 1.00 0.00 C ATOM 583 CG2 VAL A 721 63.686 -3.790 12.792 1.00 0.00 C ATOM 0 H VAL A 721 62.184 -1.645 12.359 1.00 0.00 H new ATOM 0 HA VAL A 721 62.490 -2.685 14.933 1.00 0.00 H new ATOM 0 HB VAL A 721 64.548 -1.815 12.855 1.00 0.00 H new ATOM 0 HG11 VAL A 721 66.075 -3.373 14.043 1.00 0.00 H new ATOM 0 HG12 VAL A 721 65.554 -2.050 15.113 1.00 0.00 H new ATOM 0 HG13 VAL A 721 64.821 -3.664 15.272 1.00 0.00 H new ATOM 0 HG21 VAL A 721 64.536 -4.227 12.267 1.00 0.00 H new ATOM 0 HG22 VAL A 721 63.279 -4.519 13.493 1.00 0.00 H new ATOM 0 HG23 VAL A 721 62.917 -3.513 12.071 1.00 0.00 H new ATOM 593 N MET A 722 63.649 0.379 14.538 1.00 0.00 N ATOM 594 CA MET A 722 64.123 1.553 15.259 1.00 0.00 C ATOM 595 C MET A 722 63.031 2.089 16.181 1.00 0.00 C ATOM 596 O MET A 722 63.290 2.392 17.346 1.00 0.00 O ATOM 597 CB MET A 722 64.546 2.643 14.270 1.00 0.00 C ATOM 598 CG MET A 722 65.140 3.829 15.036 1.00 0.00 C ATOM 599 SD MET A 722 63.890 5.130 15.196 1.00 0.00 S ATOM 600 CE MET A 722 65.033 6.528 15.313 1.00 0.00 C ATOM 0 H MET A 722 63.509 0.521 13.538 1.00 0.00 H new ATOM 0 HA MET A 722 64.983 1.264 15.863 1.00 0.00 H new ATOM 0 HB2 MET A 722 65.279 2.246 13.568 1.00 0.00 H new ATOM 0 HB3 MET A 722 63.687 2.969 13.683 1.00 0.00 H new ATOM 0 HG2 MET A 722 65.475 3.508 16.022 1.00 0.00 H new ATOM 0 HG3 MET A 722 66.015 4.213 14.512 1.00 0.00 H new ATOM 0 HE1 MET A 722 64.467 7.453 15.420 1.00 0.00 H new ATOM 0 HE2 MET A 722 65.681 6.397 16.180 1.00 0.00 H new ATOM 0 HE3 MET A 722 65.641 6.577 14.410 1.00 0.00 H new ATOM 610 N LEU A 723 61.787 2.012 15.712 1.00 0.00 N ATOM 611 CA LEU A 723 60.647 2.438 16.517 1.00 0.00 C ATOM 612 C LEU A 723 60.426 1.482 17.685 1.00 0.00 C ATOM 613 O LEU A 723 60.362 1.917 18.836 1.00 0.00 O ATOM 614 CB LEU A 723 59.386 2.495 15.649 1.00 0.00 C ATOM 615 CG LEU A 723 59.585 3.508 14.518 1.00 0.00 C ATOM 616 CD1 LEU A 723 58.413 3.414 13.537 1.00 0.00 C ATOM 617 CD2 LEU A 723 59.651 4.924 15.096 1.00 0.00 C ATOM 0 H LEU A 723 61.545 1.661 14.785 1.00 0.00 H new ATOM 0 HA LEU A 723 60.857 3.431 16.914 1.00 0.00 H new ATOM 0 HB2 LEU A 723 59.173 1.510 15.235 1.00 0.00 H new ATOM 0 HB3 LEU A 723 58.527 2.778 16.257 1.00 0.00 H new ATOM 0 HG LEU A 723 60.517 3.287 13.998 1.00 0.00 H new ATOM 0 HD11 LEU A 723 58.554 4.135 12.732 1.00 0.00 H new ATOM 0 HD12 LEU A 723 58.368 2.408 13.120 1.00 0.00 H new ATOM 0 HD13 LEU A 723 57.482 3.632 14.060 1.00 0.00 H new ATOM 0 HD21 LEU A 723 59.793 5.641 14.287 1.00 0.00 H new ATOM 0 HD22 LEU A 723 58.721 5.147 15.620 1.00 0.00 H new ATOM 0 HD23 LEU A 723 60.486 4.994 15.793 1.00 0.00 H new