USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 33 THR OG1 : rot -174:sc= 0.00343 USER MOD Set 1.2: A 59 SER OG : rot 67:sc= 1.25 USER MOD Single : A 34 LYS NZ :NH3+ 143:sc= 1.16 (180deg=0.408) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 1.24 (180deg=0.962) USER MOD Single : A 44 LYS NZ :NH3+ 133:sc= 1.3 (180deg=0.376) USER MOD Single : A 48 HIS : no HE2:sc= 1.05 K(o=1,f=-3.2!) USER MOD Single : A 51 HIS : no HD1:sc=-0.00231 X(o=-0.0023,f=0) USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 175:sc= 0 (180deg=-0.0212) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.096 0.424 6.750 1.00 0.82 N ATOM 432 CA PRO A 31 7.809 0.560 5.477 1.00 0.87 C ATOM 433 C PRO A 31 7.592 -0.625 4.528 1.00 0.75 C ATOM 434 O PRO A 31 7.588 -0.417 3.319 1.00 0.83 O ATOM 435 CB PRO A 31 9.291 0.711 5.840 1.00 1.05 C ATOM 436 CG PRO A 31 9.401 0.061 7.218 1.00 0.96 C ATOM 437 CD PRO A 31 8.051 0.388 7.852 1.00 0.88 C ATOM 0 HA PRO A 31 7.428 1.422 4.930 1.00 0.87 H new ATOM 0 HB2 PRO A 31 9.933 0.215 5.112 1.00 1.05 H new ATOM 0 HB3 PRO A 31 9.591 1.759 5.868 1.00 1.05 H new ATOM 0 HG2 PRO A 31 9.565 -1.014 7.147 1.00 0.96 H new ATOM 0 HG3 PRO A 31 10.229 0.472 7.795 1.00 0.96 H new ATOM 0 HD2 PRO A 31 7.771 -0.366 8.588 1.00 0.88 H new ATOM 0 HD3 PRO A 31 8.084 1.345 8.373 1.00 0.88 H new ATOM 445 N GLU A 32 7.356 -1.847 5.022 1.00 0.65 N ATOM 446 CA GLU A 32 7.129 -3.010 4.151 1.00 0.66 C ATOM 447 C GLU A 32 5.811 -2.884 3.375 1.00 0.64 C ATOM 448 O GLU A 32 5.802 -3.069 2.153 1.00 0.52 O ATOM 449 CB GLU A 32 7.167 -4.331 4.944 1.00 0.74 C ATOM 450 CG GLU A 32 8.544 -4.601 5.567 1.00 1.77 C ATOM 451 CD GLU A 32 8.645 -6.006 6.178 1.00 2.36 C ATOM 452 OE1 GLU A 32 7.777 -6.399 7.001 1.00 2.93 O ATOM 453 OE2 GLU A 32 9.610 -6.743 5.856 1.00 3.18 O ATOM 0 H GLU A 32 7.317 -2.057 6.019 1.00 0.65 H new ATOM 0 HA GLU A 32 7.945 -3.029 3.429 1.00 0.66 H new ATOM 0 HB2 GLU A 32 6.415 -4.300 5.732 1.00 0.74 H new ATOM 0 HB3 GLU A 32 6.902 -5.156 4.283 1.00 0.74 H new ATOM 0 HG2 GLU A 32 9.314 -4.483 4.805 1.00 1.77 H new ATOM 0 HG3 GLU A 32 8.743 -3.857 6.339 1.00 1.77 H new ATOM 460 N THR A 33 4.709 -2.502 4.036 1.00 0.82 N ATOM 461 CA THR A 33 3.419 -2.313 3.348 1.00 0.87 C ATOM 462 C THR A 33 3.441 -1.071 2.459 1.00 0.86 C ATOM 463 O THR A 33 2.920 -1.117 1.341 1.00 0.81 O ATOM 464 CB THR A 33 2.206 -2.283 4.294 1.00 1.13 C ATOM 465 OG1 THR A 33 2.256 -1.210 5.201 1.00 1.29 O ATOM 466 CG2 THR A 33 2.085 -3.553 5.131 1.00 1.21 C ATOM 0 H THR A 33 4.682 -2.318 5.039 1.00 0.82 H new ATOM 0 HA THR A 33 3.292 -3.196 2.722 1.00 0.87 H new ATOM 0 HB THR A 33 1.349 -2.181 3.628 1.00 1.13 H new ATOM 0 HG1 THR A 33 1.516 -1.286 5.839 1.00 1.29 H new ATOM 0 HG21 THR A 33 1.213 -3.479 5.781 1.00 1.21 H new ATOM 0 HG22 THR A 33 1.974 -4.414 4.472 1.00 1.21 H new ATOM 0 HG23 THR A 33 2.981 -3.675 5.739 1.00 1.21 H new ATOM 474 N LYS A 34 4.132 0.004 2.878 1.00 0.94 N ATOM 475 CA LYS A 34 4.394 1.170 2.021 1.00 1.00 C ATOM 476 C LYS A 34 5.165 0.785 0.750 1.00 0.91 C ATOM 477 O LYS A 34 4.690 1.128 -0.333 1.00 0.98 O ATOM 478 CB LYS A 34 5.068 2.310 2.817 1.00 1.13 C ATOM 479 CG LYS A 34 5.670 3.345 1.854 1.00 1.35 C ATOM 480 CD LYS A 34 6.070 4.695 2.449 1.00 1.77 C ATOM 481 CE LYS A 34 6.936 5.498 1.460 1.00 2.25 C ATOM 482 NZ LYS A 34 6.314 5.650 0.119 1.00 3.29 N ATOM 0 H LYS A 34 4.522 0.087 3.817 1.00 0.94 H new ATOM 0 HA LYS A 34 3.434 1.556 1.680 1.00 1.00 H new ATOM 0 HB2 LYS A 34 4.338 2.790 3.468 1.00 1.13 H new ATOM 0 HB3 LYS A 34 5.849 1.903 3.459 1.00 1.13 H new ATOM 0 HG2 LYS A 34 6.553 2.904 1.391 1.00 1.35 H new ATOM 0 HG3 LYS A 34 4.949 3.526 1.057 1.00 1.35 H new ATOM 0 HD2 LYS A 34 5.176 5.265 2.701 1.00 1.77 H new ATOM 0 HD3 LYS A 34 6.621 4.539 3.377 1.00 1.77 H new ATOM 0 HE2 LYS A 34 7.129 6.486 1.877 1.00 2.25 H new ATOM 0 HE3 LYS A 34 7.902 5.004 1.351 1.00 2.25 H new ATOM 0 HZ1 LYS A 34 6.530 6.595 -0.259 1.00 3.29 H new ATOM 0 HZ2 LYS A 34 6.693 4.925 -0.523 1.00 3.29 H new ATOM 0 HZ3 LYS A 34 5.283 5.537 0.200 1.00 3.29 H new ATOM 496 N LYS A 35 6.302 0.080 0.836 1.00 0.75 N ATOM 497 CA LYS A 35 7.134 -0.246 -0.343 1.00 0.63 C ATOM 498 C LYS A 35 6.504 -1.301 -1.258 1.00 0.45 C ATOM 499 O LYS A 35 6.689 -1.200 -2.471 1.00 0.46 O ATOM 500 CB LYS A 35 8.587 -0.598 0.053 1.00 0.73 C ATOM 501 CG LYS A 35 9.576 0.555 -0.218 1.00 1.20 C ATOM 502 CD LYS A 35 9.320 1.817 0.621 1.00 1.44 C ATOM 503 CE LYS A 35 10.134 3.046 0.183 1.00 2.35 C ATOM 504 NZ LYS A 35 9.729 3.531 -1.160 1.00 3.63 N ATOM 0 H LYS A 35 6.673 -0.280 1.715 1.00 0.75 H new ATOM 0 HA LYS A 35 7.179 0.665 -0.940 1.00 0.63 H new ATOM 0 HB2 LYS A 35 8.618 -0.856 1.112 1.00 0.73 H new ATOM 0 HB3 LYS A 35 8.906 -1.482 -0.500 1.00 0.73 H new ATOM 0 HG2 LYS A 35 10.589 0.203 -0.023 1.00 1.20 H new ATOM 0 HG3 LYS A 35 9.528 0.819 -1.274 1.00 1.20 H new ATOM 0 HD2 LYS A 35 8.259 2.062 0.572 1.00 1.44 H new ATOM 0 HD3 LYS A 35 9.548 1.598 1.664 1.00 1.44 H new ATOM 0 HE2 LYS A 35 10.004 3.846 0.912 1.00 2.35 H new ATOM 0 HE3 LYS A 35 11.194 2.794 0.173 1.00 2.35 H new ATOM 0 HZ1 LYS A 35 10.189 4.443 -1.353 1.00 3.63 H new ATOM 0 HZ2 LYS A 35 10.017 2.839 -1.881 1.00 3.63 H new ATOM 0 HZ3 LYS A 35 8.696 3.652 -1.189 1.00 3.63 H new ATOM 518 N ALA A 36 5.698 -2.224 -0.726 1.00 0.45 N ATOM 519 CA ALA A 36 4.862 -3.110 -1.548 1.00 0.45 C ATOM 520 C ALA A 36 3.760 -2.338 -2.295 1.00 0.45 C ATOM 521 O ALA A 36 3.553 -2.559 -3.488 1.00 0.40 O ATOM 522 CB ALA A 36 4.265 -4.209 -0.667 1.00 0.58 C ATOM 0 H ALA A 36 5.605 -2.379 0.278 1.00 0.45 H new ATOM 0 HA ALA A 36 5.494 -3.564 -2.312 1.00 0.45 H new ATOM 0 HB1 ALA A 36 3.645 -4.867 -1.276 1.00 0.58 H new ATOM 0 HB2 ALA A 36 5.069 -4.787 -0.212 1.00 0.58 H new ATOM 0 HB3 ALA A 36 3.655 -3.757 0.115 1.00 0.58 H new ATOM 528 N ARG A 37 3.095 -1.376 -1.638 1.00 0.65 N ATOM 529 CA ARG A 37 2.147 -0.463 -2.300 1.00 0.73 C ATOM 530 C ARG A 37 2.844 0.404 -3.357 1.00 0.61 C ATOM 531 O ARG A 37 2.329 0.515 -4.462 1.00 0.54 O ATOM 532 CB ARG A 37 1.433 0.377 -1.229 1.00 1.09 C ATOM 533 CG ARG A 37 0.388 1.331 -1.820 1.00 1.03 C ATOM 534 CD ARG A 37 -0.298 2.098 -0.688 1.00 1.41 C ATOM 535 NE ARG A 37 -1.189 3.145 -1.200 1.00 2.40 N ATOM 536 CZ ARG A 37 -0.811 4.374 -1.598 1.00 2.29 C ATOM 537 NH1 ARG A 37 0.469 4.772 -1.536 1.00 2.14 N ATOM 538 NH2 ARG A 37 -1.737 5.218 -2.069 1.00 3.80 N ATOM 0 H ARG A 37 3.197 -1.208 -0.637 1.00 0.65 H new ATOM 0 HA ARG A 37 1.399 -1.044 -2.840 1.00 0.73 H new ATOM 0 HB2 ARG A 37 0.948 -0.289 -0.516 1.00 1.09 H new ATOM 0 HB3 ARG A 37 2.173 0.954 -0.674 1.00 1.09 H new ATOM 0 HG2 ARG A 37 0.864 2.028 -2.510 1.00 1.03 H new ATOM 0 HG3 ARG A 37 -0.350 0.770 -2.393 1.00 1.03 H new ATOM 0 HD2 ARG A 37 -0.870 1.403 -0.073 1.00 1.41 H new ATOM 0 HD3 ARG A 37 0.458 2.547 -0.043 1.00 1.41 H new ATOM 0 HE ARG A 37 -2.183 2.922 -1.260 1.00 2.40 H new ATOM 0 HH11 ARG A 37 1.184 4.137 -1.180 1.00 2.14 H new ATOM 0 HH12 ARG A 37 0.727 5.709 -1.845 1.00 2.14 H new ATOM 0 HH21 ARG A 37 -2.713 4.926 -2.122 1.00 3.80 H new ATOM 0 HH22 ARG A 37 -1.467 6.153 -2.375 1.00 3.80 H new ATOM 552 N ASP A 38 4.033 0.938 -3.071 1.00 0.70 N ATOM 553 CA ASP A 38 4.840 1.722 -4.011 1.00 0.79 C ATOM 554 C ASP A 38 5.152 0.888 -5.263 1.00 0.65 C ATOM 555 O ASP A 38 4.905 1.352 -6.376 1.00 0.77 O ATOM 556 CB ASP A 38 6.161 2.206 -3.368 1.00 0.93 C ATOM 557 CG ASP A 38 6.028 3.276 -2.278 1.00 2.02 C ATOM 558 OD1 ASP A 38 5.018 4.017 -2.259 1.00 2.67 O ATOM 559 OD2 ASP A 38 6.950 3.403 -1.437 1.00 3.02 O ATOM 0 H ASP A 38 4.473 0.835 -2.157 1.00 0.70 H new ATOM 0 HA ASP A 38 4.258 2.601 -4.289 1.00 0.79 H new ATOM 0 HB2 ASP A 38 6.671 1.343 -2.941 1.00 0.93 H new ATOM 0 HB3 ASP A 38 6.803 2.598 -4.157 1.00 0.93 H new ATOM 564 N ALA A 39 5.598 -0.360 -5.080 1.00 0.51 N ATOM 565 CA ALA A 39 5.896 -1.296 -6.160 1.00 0.54 C ATOM 566 C ALA A 39 4.649 -1.685 -6.969 1.00 0.50 C ATOM 567 O ALA A 39 4.710 -1.707 -8.197 1.00 0.69 O ATOM 568 CB ALA A 39 6.563 -2.536 -5.558 1.00 0.56 C ATOM 0 H ALA A 39 5.764 -0.752 -4.153 1.00 0.51 H new ATOM 0 HA ALA A 39 6.569 -0.806 -6.864 1.00 0.54 H new ATOM 0 HB1 ALA A 39 6.793 -3.247 -6.352 1.00 0.56 H new ATOM 0 HB2 ALA A 39 7.484 -2.245 -5.054 1.00 0.56 H new ATOM 0 HB3 ALA A 39 5.887 -3.000 -4.840 1.00 0.56 H new ATOM 574 N CYS A 40 3.507 -1.916 -6.318 1.00 0.33 N ATOM 575 CA CYS A 40 2.243 -2.198 -7.001 1.00 0.30 C ATOM 576 C CYS A 40 1.782 -0.989 -7.839 1.00 0.28 C ATOM 577 O CYS A 40 1.384 -1.143 -8.996 1.00 0.37 O ATOM 578 CB CYS A 40 1.206 -2.634 -5.955 1.00 0.31 C ATOM 579 SG CYS A 40 -0.281 -3.435 -6.624 1.00 0.45 S ATOM 0 H CYS A 40 3.433 -1.913 -5.301 1.00 0.33 H new ATOM 0 HA CYS A 40 2.373 -3.014 -7.712 1.00 0.30 H new ATOM 0 HB2 CYS A 40 1.685 -3.320 -5.256 1.00 0.31 H new ATOM 0 HB3 CYS A 40 0.901 -1.758 -5.383 1.00 0.31 H new ATOM 584 N ILE A 41 1.925 0.233 -7.309 1.00 0.34 N ATOM 585 CA ILE A 41 1.636 1.477 -8.037 1.00 0.52 C ATOM 586 C ILE A 41 2.639 1.701 -9.189 1.00 0.72 C ATOM 587 O ILE A 41 2.238 2.219 -10.234 1.00 0.88 O ATOM 588 CB ILE A 41 1.504 2.662 -7.042 1.00 0.73 C ATOM 589 CG1 ILE A 41 0.071 2.779 -6.468 1.00 0.79 C ATOM 590 CG2 ILE A 41 1.783 4.028 -7.694 1.00 1.03 C ATOM 591 CD1 ILE A 41 -0.483 1.605 -5.657 1.00 0.73 C ATOM 0 H ILE A 41 2.248 0.388 -6.354 1.00 0.34 H new ATOM 0 HA ILE A 41 0.668 1.398 -8.532 1.00 0.52 H new ATOM 0 HB ILE A 41 2.239 2.439 -6.269 1.00 0.73 H new ATOM 0 HG12 ILE A 41 0.038 3.666 -5.835 1.00 0.79 H new ATOM 0 HG13 ILE A 41 -0.608 2.957 -7.302 1.00 0.79 H new ATOM 0 HG21 ILE A 41 1.675 4.816 -6.948 1.00 1.03 H new ATOM 0 HG22 ILE A 41 2.798 4.041 -8.091 1.00 1.03 H new ATOM 0 HG23 ILE A 41 1.074 4.196 -8.505 1.00 1.03 H new ATOM 0 HD11 ILE A 41 -1.495 1.838 -5.324 1.00 0.73 H new ATOM 0 HD12 ILE A 41 -0.502 0.710 -6.279 1.00 0.73 H new ATOM 0 HD13 ILE A 41 0.153 1.430 -4.789 1.00 0.73 H new ATOM 603 N ILE A 42 3.897 1.251 -9.071 1.00 0.76 N ATOM 604 CA ILE A 42 4.841 1.217 -10.214 1.00 0.96 C ATOM 605 C ILE A 42 4.465 0.147 -11.262 1.00 0.98 C ATOM 606 O ILE A 42 4.543 0.406 -12.465 1.00 1.16 O ATOM 607 CB ILE A 42 6.305 1.066 -9.719 1.00 1.05 C ATOM 608 CG1 ILE A 42 6.812 2.333 -8.990 1.00 1.15 C ATOM 609 CG2 ILE A 42 7.291 0.694 -10.843 1.00 1.29 C ATOM 610 CD1 ILE A 42 6.987 3.598 -9.843 1.00 2.39 C ATOM 0 H ILE A 42 4.291 0.904 -8.197 1.00 0.76 H new ATOM 0 HA ILE A 42 4.763 2.175 -10.727 1.00 0.96 H new ATOM 0 HB ILE A 42 6.275 0.238 -9.011 1.00 1.05 H new ATOM 0 HG12 ILE A 42 6.117 2.561 -8.182 1.00 1.15 H new ATOM 0 HG13 ILE A 42 7.771 2.099 -8.529 1.00 1.15 H new ATOM 0 HG21 ILE A 42 8.296 0.604 -10.430 1.00 1.29 H new ATOM 0 HG22 ILE A 42 6.995 -0.256 -11.287 1.00 1.29 H new ATOM 0 HG23 ILE A 42 7.281 1.471 -11.608 1.00 1.29 H new ATOM 0 HD11 ILE A 42 7.346 4.413 -9.215 1.00 2.39 H new ATOM 0 HD12 ILE A 42 7.709 3.405 -10.636 1.00 2.39 H new ATOM 0 HD13 ILE A 42 6.029 3.875 -10.284 1.00 2.39 H new ATOM 622 N GLU A 43 4.031 -1.048 -10.856 1.00 0.86 N ATOM 623 CA GLU A 43 3.658 -2.134 -11.775 1.00 0.98 C ATOM 624 C GLU A 43 2.346 -1.865 -12.537 1.00 1.09 C ATOM 625 O GLU A 43 2.294 -2.040 -13.760 1.00 1.46 O ATOM 626 CB GLU A 43 3.487 -3.457 -11.013 1.00 1.02 C ATOM 627 CG GLU A 43 4.767 -4.193 -10.603 1.00 1.32 C ATOM 628 CD GLU A 43 4.406 -5.505 -9.887 1.00 2.15 C ATOM 629 OE1 GLU A 43 3.457 -6.197 -10.329 1.00 3.04 O ATOM 630 OE2 GLU A 43 5.047 -5.854 -8.865 1.00 3.06 O ATOM 0 H GLU A 43 3.926 -1.295 -9.872 1.00 0.86 H new ATOM 0 HA GLU A 43 4.474 -2.194 -12.495 1.00 0.98 H new ATOM 0 HB2 GLU A 43 2.908 -3.257 -10.112 1.00 1.02 H new ATOM 0 HB3 GLU A 43 2.892 -4.130 -11.631 1.00 1.02 H new ATOM 0 HG2 GLU A 43 5.374 -4.403 -11.483 1.00 1.32 H new ATOM 0 HG3 GLU A 43 5.366 -3.562 -9.946 1.00 1.32 H new ATOM 637 N LYS A 44 1.282 -1.507 -11.806 1.00 0.81 N ATOM 638 CA LYS A 44 -0.120 -1.568 -12.268 1.00 0.81 C ATOM 639 C LYS A 44 -0.951 -0.308 -11.979 1.00 0.71 C ATOM 640 O LYS A 44 -2.029 -0.162 -12.556 1.00 0.95 O ATOM 641 CB LYS A 44 -0.826 -2.782 -11.630 1.00 0.87 C ATOM 642 CG LYS A 44 -0.038 -4.107 -11.601 1.00 1.28 C ATOM 643 CD LYS A 44 -0.923 -5.292 -11.188 1.00 1.55 C ATOM 644 CE LYS A 44 -0.160 -6.629 -11.119 1.00 2.15 C ATOM 645 NZ LYS A 44 0.787 -6.691 -9.978 1.00 3.01 N ATOM 0 H LYS A 44 1.370 -1.157 -10.852 1.00 0.81 H new ATOM 0 HA LYS A 44 -0.061 -1.656 -13.353 1.00 0.81 H new ATOM 0 HB2 LYS A 44 -1.091 -2.521 -10.605 1.00 0.87 H new ATOM 0 HB3 LYS A 44 -1.759 -2.953 -12.167 1.00 0.87 H new ATOM 0 HG2 LYS A 44 0.387 -4.298 -12.586 1.00 1.28 H new ATOM 0 HG3 LYS A 44 0.797 -4.018 -10.906 1.00 1.28 H new ATOM 0 HD2 LYS A 44 -1.365 -5.084 -10.214 1.00 1.55 H new ATOM 0 HD3 LYS A 44 -1.745 -5.387 -11.898 1.00 1.55 H new ATOM 0 HE2 LYS A 44 -0.876 -7.447 -11.036 1.00 2.15 H new ATOM 0 HE3 LYS A 44 0.388 -6.778 -12.049 1.00 2.15 H new ATOM 0 HZ1 LYS A 44 0.671 -7.597 -9.480 1.00 3.01 H new ATOM 0 HZ2 LYS A 44 1.762 -6.612 -10.331 1.00 3.01 H new ATOM 0 HZ3 LYS A 44 0.592 -5.908 -9.322 1.00 3.01 H new ATOM 659 N GLY A 45 -0.484 0.581 -11.097 1.00 0.66 N ATOM 660 CA GLY A 45 -1.221 1.777 -10.667 1.00 0.76 C ATOM 661 C GLY A 45 -2.257 1.525 -9.560 1.00 0.74 C ATOM 662 O GLY A 45 -2.654 0.389 -9.305 1.00 0.72 O ATOM 0 H GLY A 45 0.430 0.490 -10.654 1.00 0.66 H new ATOM 0 HA2 GLY A 45 -0.507 2.521 -10.316 1.00 0.76 H new ATOM 0 HA3 GLY A 45 -1.729 2.205 -11.531 1.00 0.76 H new ATOM 666 N GLU A 46 -2.729 2.590 -8.899 1.00 1.00 N ATOM 667 CA GLU A 46 -3.706 2.489 -7.790 1.00 1.18 C ATOM 668 C GLU A 46 -4.987 1.741 -8.208 1.00 1.05 C ATOM 669 O GLU A 46 -5.538 0.937 -7.454 1.00 1.36 O ATOM 670 CB GLU A 46 -4.118 3.891 -7.306 1.00 1.58 C ATOM 671 CG GLU A 46 -3.018 4.652 -6.558 1.00 1.96 C ATOM 672 CD GLU A 46 -3.425 6.117 -6.407 1.00 2.30 C ATOM 673 OE1 GLU A 46 -3.221 6.888 -7.378 1.00 2.62 O ATOM 674 OE2 GLU A 46 -4.010 6.487 -5.358 1.00 3.39 O ATOM 0 H GLU A 46 -2.449 3.547 -9.112 1.00 1.00 H new ATOM 0 HA GLU A 46 -3.211 1.932 -6.995 1.00 1.18 H new ATOM 0 HB2 GLU A 46 -4.430 4.482 -8.167 1.00 1.58 H new ATOM 0 HB3 GLU A 46 -4.986 3.796 -6.653 1.00 1.58 H new ATOM 0 HG2 GLU A 46 -2.855 4.206 -5.577 1.00 1.96 H new ATOM 0 HG3 GLU A 46 -2.076 4.579 -7.102 1.00 1.96 H new ATOM 681 N GLU A 47 -5.400 1.962 -9.456 1.00 0.82 N ATOM 682 CA GLU A 47 -6.502 1.329 -10.195 1.00 0.89 C ATOM 683 C GLU A 47 -6.443 -0.213 -10.317 1.00 0.96 C ATOM 684 O GLU A 47 -7.380 -0.832 -10.829 1.00 1.65 O ATOM 685 CB GLU A 47 -6.561 2.008 -11.576 1.00 1.17 C ATOM 686 CG GLU A 47 -5.283 1.834 -12.420 1.00 2.09 C ATOM 687 CD GLU A 47 -5.221 2.887 -13.525 1.00 3.03 C ATOM 688 OE1 GLU A 47 -5.936 2.735 -14.545 1.00 3.32 O ATOM 689 OE2 GLU A 47 -4.479 3.891 -13.382 1.00 4.19 O ATOM 0 H GLU A 47 -4.927 2.656 -10.035 1.00 0.82 H new ATOM 0 HA GLU A 47 -7.415 1.481 -9.619 1.00 0.89 H new ATOM 0 HB2 GLU A 47 -7.408 1.604 -12.131 1.00 1.17 H new ATOM 0 HB3 GLU A 47 -6.749 3.073 -11.437 1.00 1.17 H new ATOM 0 HG2 GLU A 47 -4.404 1.918 -11.781 1.00 2.09 H new ATOM 0 HG3 GLU A 47 -5.264 0.837 -12.859 1.00 2.09 H new ATOM 696 N HIS A 48 -5.379 -0.853 -9.824 1.00 0.74 N ATOM 697 CA HIS A 48 -5.234 -2.313 -9.742 1.00 0.74 C ATOM 698 C HIS A 48 -4.719 -2.816 -8.373 1.00 0.61 C ATOM 699 O HIS A 48 -4.477 -4.019 -8.236 1.00 0.73 O ATOM 700 CB HIS A 48 -4.304 -2.759 -10.875 1.00 0.87 C ATOM 701 CG HIS A 48 -4.842 -2.550 -12.269 1.00 1.15 C ATOM 702 ND1 HIS A 48 -4.279 -1.754 -13.238 1.00 1.77 N ATOM 703 CD2 HIS A 48 -5.915 -3.180 -12.841 1.00 1.62 C ATOM 704 CE1 HIS A 48 -4.984 -1.903 -14.369 1.00 1.82 C ATOM 705 NE2 HIS A 48 -5.989 -2.780 -14.184 1.00 1.72 N ATOM 0 H HIS A 48 -4.567 -0.355 -9.459 1.00 0.74 H new ATOM 0 HA HIS A 48 -6.224 -2.757 -9.848 1.00 0.74 H new ATOM 0 HB2 HIS A 48 -3.361 -2.220 -10.782 1.00 0.87 H new ATOM 0 HB3 HIS A 48 -4.080 -3.818 -10.744 1.00 0.87 H new ATOM 0 HD1 HIS A 48 -3.464 -1.153 -13.117 1.00 1.77 H new ATOM 0 HD2 HIS A 48 -6.587 -3.865 -12.345 1.00 1.62 H new ATOM 0 HE1 HIS A 48 -4.775 -1.392 -15.297 1.00 1.82 H new ATOM 713 N CYS A 49 -4.546 -1.931 -7.381 1.00 0.50 N ATOM 714 CA CYS A 49 -3.824 -2.185 -6.121 1.00 0.47 C ATOM 715 C CYS A 49 -4.657 -1.885 -4.851 1.00 0.46 C ATOM 716 O CYS A 49 -4.129 -1.443 -3.828 1.00 0.40 O ATOM 717 CB CYS A 49 -2.503 -1.403 -6.160 1.00 0.47 C ATOM 718 SG CYS A 49 -1.367 -1.935 -7.466 1.00 0.43 S ATOM 0 H CYS A 49 -4.918 -0.983 -7.434 1.00 0.50 H new ATOM 0 HA CYS A 49 -3.620 -3.253 -6.048 1.00 0.47 H new ATOM 0 HB2 CYS A 49 -2.724 -0.344 -6.295 1.00 0.47 H new ATOM 0 HB3 CYS A 49 -2.004 -1.505 -5.196 1.00 0.47 H new ATOM 723 N GLY A 50 -5.975 -2.093 -4.919 1.00 0.55 N ATOM 724 CA GLY A 50 -6.939 -1.710 -3.883 1.00 0.54 C ATOM 725 C GLY A 50 -6.727 -2.390 -2.530 1.00 0.44 C ATOM 726 O GLY A 50 -6.888 -1.735 -1.498 1.00 0.42 O ATOM 0 H GLY A 50 -6.414 -2.546 -5.720 1.00 0.55 H new ATOM 0 HA2 GLY A 50 -6.891 -0.630 -3.743 1.00 0.54 H new ATOM 0 HA3 GLY A 50 -7.944 -1.941 -4.237 1.00 0.54 H new ATOM 730 N HIS A 51 -6.296 -3.657 -2.522 1.00 0.47 N ATOM 731 CA HIS A 51 -6.041 -4.406 -1.284 1.00 0.47 C ATOM 732 C HIS A 51 -4.798 -3.880 -0.553 1.00 0.40 C ATOM 733 O HIS A 51 -4.833 -3.731 0.671 1.00 0.44 O ATOM 734 CB HIS A 51 -5.914 -5.912 -1.567 1.00 0.70 C ATOM 735 CG HIS A 51 -7.117 -6.525 -2.237 1.00 1.46 C ATOM 736 ND1 HIS A 51 -8.158 -7.181 -1.617 1.00 2.17 N ATOM 737 CD2 HIS A 51 -7.362 -6.565 -3.582 1.00 2.90 C ATOM 738 CE1 HIS A 51 -9.006 -7.618 -2.563 1.00 3.05 C ATOM 739 NE2 HIS A 51 -8.574 -7.242 -3.781 1.00 3.62 N ATOM 0 H HIS A 51 -6.114 -4.192 -3.371 1.00 0.47 H new ATOM 0 HA HIS A 51 -6.898 -4.255 -0.628 1.00 0.47 H new ATOM 0 HB2 HIS A 51 -5.039 -6.078 -2.196 1.00 0.70 H new ATOM 0 HB3 HIS A 51 -5.734 -6.432 -0.626 1.00 0.70 H new ATOM 0 HD2 HIS A 51 -6.733 -6.149 -4.355 1.00 2.90 H new ATOM 0 HE1 HIS A 51 -9.904 -8.188 -2.374 1.00 3.05 H new ATOM 0 HE2 HIS A 51 -9.037 -7.415 -4.673 1.00 3.62 H new ATOM 747 N LEU A 52 -3.733 -3.528 -1.287 1.00 0.50 N ATOM 748 CA LEU A 52 -2.529 -2.898 -0.729 1.00 0.52 C ATOM 749 C LEU A 52 -2.783 -1.469 -0.236 1.00 0.43 C ATOM 750 O LEU A 52 -2.249 -1.080 0.802 1.00 0.46 O ATOM 751 CB LEU A 52 -1.395 -2.914 -1.777 1.00 0.74 C ATOM 752 CG LEU A 52 -0.265 -3.928 -1.515 1.00 0.99 C ATOM 753 CD1 LEU A 52 0.481 -3.633 -0.209 1.00 1.27 C ATOM 754 CD2 LEU A 52 -0.766 -5.372 -1.479 1.00 1.33 C ATOM 0 H LEU A 52 -3.683 -3.674 -2.295 1.00 0.50 H new ATOM 0 HA LEU A 52 -2.232 -3.481 0.143 1.00 0.52 H new ATOM 0 HB2 LEU A 52 -1.830 -3.125 -2.754 1.00 0.74 H new ATOM 0 HB3 LEU A 52 -0.959 -1.916 -1.831 1.00 0.74 H new ATOM 0 HG LEU A 52 0.420 -3.816 -2.356 1.00 0.99 H new ATOM 0 HD11 LEU A 52 1.269 -4.373 -0.065 1.00 1.27 H new ATOM 0 HD12 LEU A 52 0.923 -2.638 -0.259 1.00 1.27 H new ATOM 0 HD13 LEU A 52 -0.217 -3.679 0.627 1.00 1.27 H new ATOM 0 HD21 LEU A 52 0.072 -6.043 -1.291 1.00 1.33 H new ATOM 0 HD22 LEU A 52 -1.504 -5.481 -0.684 1.00 1.33 H new ATOM 0 HD23 LEU A 52 -1.224 -5.622 -2.436 1.00 1.33 H new ATOM 766 N ILE A 53 -3.620 -0.699 -0.936 1.00 0.46 N ATOM 767 CA ILE A 53 -4.086 0.625 -0.482 1.00 0.52 C ATOM 768 C ILE A 53 -4.834 0.500 0.853 1.00 0.45 C ATOM 769 O ILE A 53 -4.570 1.271 1.781 1.00 0.54 O ATOM 770 CB ILE A 53 -4.946 1.273 -1.589 1.00 0.65 C ATOM 771 CG1 ILE A 53 -4.020 1.709 -2.744 1.00 0.75 C ATOM 772 CG2 ILE A 53 -5.778 2.469 -1.093 1.00 0.83 C ATOM 773 CD1 ILE A 53 -4.794 1.924 -4.040 1.00 0.83 C ATOM 0 H ILE A 53 -4.000 -0.974 -1.842 1.00 0.46 H new ATOM 0 HA ILE A 53 -3.234 1.280 -0.300 1.00 0.52 H new ATOM 0 HB ILE A 53 -5.665 0.527 -1.928 1.00 0.65 H new ATOM 0 HG12 ILE A 53 -3.507 2.631 -2.470 1.00 0.75 H new ATOM 0 HG13 ILE A 53 -3.252 0.951 -2.900 1.00 0.75 H new ATOM 0 HG21 ILE A 53 -6.358 2.877 -1.921 1.00 0.83 H new ATOM 0 HG22 ILE A 53 -6.454 2.140 -0.304 1.00 0.83 H new ATOM 0 HG23 ILE A 53 -5.112 3.239 -0.703 1.00 0.83 H new ATOM 0 HD11 ILE A 53 -4.106 2.230 -4.828 1.00 0.83 H new ATOM 0 HD12 ILE A 53 -5.286 0.995 -4.328 1.00 0.83 H new ATOM 0 HD13 ILE A 53 -5.544 2.701 -3.891 1.00 0.83 H new ATOM 785 N GLU A 54 -5.700 -0.515 0.972 1.00 0.38 N ATOM 786 CA GLU A 54 -6.402 -0.824 2.228 1.00 0.43 C ATOM 787 C GLU A 54 -5.423 -1.241 3.348 1.00 0.41 C ATOM 788 O GLU A 54 -5.481 -0.721 4.461 1.00 0.49 O ATOM 789 CB GLU A 54 -7.491 -1.889 2.013 1.00 0.54 C ATOM 790 CG GLU A 54 -8.299 -2.097 3.305 1.00 0.74 C ATOM 791 CD GLU A 54 -9.311 -3.235 3.194 1.00 1.06 C ATOM 792 OE1 GLU A 54 -8.889 -4.396 2.954 1.00 1.91 O ATOM 793 OE2 GLU A 54 -10.531 -3.011 3.397 1.00 2.04 O ATOM 0 H GLU A 54 -5.934 -1.144 0.204 1.00 0.38 H new ATOM 0 HA GLU A 54 -6.893 0.093 2.555 1.00 0.43 H new ATOM 0 HB2 GLU A 54 -8.156 -1.581 1.206 1.00 0.54 H new ATOM 0 HB3 GLU A 54 -7.033 -2.830 1.707 1.00 0.54 H new ATOM 0 HG2 GLU A 54 -7.614 -2.305 4.127 1.00 0.74 H new ATOM 0 HG3 GLU A 54 -8.823 -1.174 3.553 1.00 0.74 H new ATOM 800 N ALA A 55 -4.484 -2.143 3.059 1.00 0.35 N ATOM 801 CA ALA A 55 -3.515 -2.646 4.038 1.00 0.39 C ATOM 802 C ALA A 55 -2.579 -1.536 4.550 1.00 0.42 C ATOM 803 O ALA A 55 -2.248 -1.479 5.735 1.00 0.47 O ATOM 804 CB ALA A 55 -2.723 -3.783 3.387 1.00 0.47 C ATOM 0 H ALA A 55 -4.372 -2.550 2.130 1.00 0.35 H new ATOM 0 HA ALA A 55 -4.050 -3.016 4.913 1.00 0.39 H new ATOM 0 HB1 ALA A 55 -1.995 -4.173 4.098 1.00 0.47 H new ATOM 0 HB2 ALA A 55 -3.406 -4.580 3.093 1.00 0.47 H new ATOM 0 HB3 ALA A 55 -2.204 -3.407 2.506 1.00 0.47 H new ATOM 810 N HIS A 56 -2.187 -0.616 3.666 1.00 0.47 N ATOM 811 CA HIS A 56 -1.403 0.569 3.999 1.00 0.57 C ATOM 812 C HIS A 56 -2.198 1.554 4.872 1.00 0.57 C ATOM 813 O HIS A 56 -1.684 1.971 5.910 1.00 0.60 O ATOM 814 CB HIS A 56 -0.921 1.186 2.681 1.00 0.64 C ATOM 815 CG HIS A 56 -0.132 2.463 2.801 1.00 0.94 C ATOM 816 ND1 HIS A 56 -0.551 3.699 2.373 1.00 1.26 N ATOM 817 CD2 HIS A 56 1.170 2.597 3.205 1.00 1.79 C ATOM 818 CE1 HIS A 56 0.468 4.563 2.509 1.00 2.05 C ATOM 819 NE2 HIS A 56 1.547 3.933 3.013 1.00 2.43 N ATOM 0 H HIS A 56 -2.413 -0.679 2.673 1.00 0.47 H new ATOM 0 HA HIS A 56 -0.539 0.299 4.606 1.00 0.57 H new ATOM 0 HB2 HIS A 56 -0.307 0.450 2.161 1.00 0.64 H new ATOM 0 HB3 HIS A 56 -1.791 1.377 2.052 1.00 0.64 H new ATOM 0 HD2 HIS A 56 1.796 1.811 3.602 1.00 1.79 H new ATOM 0 HE1 HIS A 56 0.428 5.611 2.252 1.00 2.05 H new ATOM 0 HE2 HIS A 56 2.457 4.346 3.215 1.00 2.43 H new ATOM 827 N LYS A 57 -3.465 1.868 4.547 1.00 0.57 N ATOM 828 CA LYS A 57 -4.280 2.777 5.385 1.00 0.66 C ATOM 829 C LYS A 57 -4.686 2.171 6.733 1.00 0.61 C ATOM 830 O LYS A 57 -4.777 2.897 7.721 1.00 0.69 O ATOM 831 CB LYS A 57 -5.482 3.325 4.601 1.00 0.77 C ATOM 832 CG LYS A 57 -6.609 2.305 4.396 1.00 0.71 C ATOM 833 CD LYS A 57 -7.864 2.868 3.724 1.00 1.05 C ATOM 834 CE LYS A 57 -7.562 3.492 2.360 1.00 2.12 C ATOM 835 NZ LYS A 57 -8.801 3.814 1.626 1.00 2.10 N ATOM 0 H LYS A 57 -3.946 1.512 3.721 1.00 0.57 H new ATOM 0 HA LYS A 57 -3.638 3.620 5.639 1.00 0.66 H new ATOM 0 HB2 LYS A 57 -5.881 4.192 5.127 1.00 0.77 H new ATOM 0 HB3 LYS A 57 -5.139 3.673 3.627 1.00 0.77 H new ATOM 0 HG2 LYS A 57 -6.229 1.480 3.793 1.00 0.71 H new ATOM 0 HG3 LYS A 57 -6.887 1.890 5.365 1.00 0.71 H new ATOM 0 HD2 LYS A 57 -8.597 2.070 3.602 1.00 1.05 H new ATOM 0 HD3 LYS A 57 -8.315 3.619 4.373 1.00 1.05 H new ATOM 0 HE2 LYS A 57 -6.972 4.399 2.496 1.00 2.12 H new ATOM 0 HE3 LYS A 57 -6.957 2.804 1.770 1.00 2.12 H new ATOM 0 HZ1 LYS A 57 -8.560 4.235 0.706 1.00 2.10 H new ATOM 0 HZ2 LYS A 57 -9.351 2.944 1.475 1.00 2.10 H new ATOM 0 HZ3 LYS A 57 -9.366 4.490 2.179 1.00 2.10 H new ATOM 849 N GLU A 58 -4.875 0.854 6.805 1.00 0.54 N ATOM 850 CA GLU A 58 -5.100 0.126 8.067 1.00 0.59 C ATOM 851 C GLU A 58 -3.835 0.083 8.938 1.00 0.58 C ATOM 852 O GLU A 58 -3.908 0.356 10.144 1.00 0.68 O ATOM 853 CB GLU A 58 -5.606 -1.301 7.797 1.00 0.73 C ATOM 854 CG GLU A 58 -7.105 -1.316 7.466 1.00 0.88 C ATOM 855 CD GLU A 58 -7.681 -2.741 7.408 1.00 1.17 C ATOM 856 OE1 GLU A 58 -7.344 -3.585 8.274 1.00 2.21 O ATOM 857 OE2 GLU A 58 -8.536 -3.044 6.540 1.00 1.88 O ATOM 0 H GLU A 58 -4.877 0.250 5.983 1.00 0.54 H new ATOM 0 HA GLU A 58 -5.866 0.673 8.617 1.00 0.59 H new ATOM 0 HB2 GLU A 58 -5.046 -1.736 6.969 1.00 0.73 H new ATOM 0 HB3 GLU A 58 -5.420 -1.925 8.671 1.00 0.73 H new ATOM 0 HG2 GLU A 58 -7.645 -0.739 8.217 1.00 0.88 H new ATOM 0 HG3 GLU A 58 -7.267 -0.823 6.508 1.00 0.88 H new ATOM 864 N SER A 59 -2.670 -0.166 8.322 1.00 0.54 N ATOM 865 CA SER A 59 -1.367 -0.018 8.986 1.00 0.63 C ATOM 866 C SER A 59 -1.233 1.390 9.570 1.00 0.69 C ATOM 867 O SER A 59 -0.889 1.538 10.738 1.00 0.84 O ATOM 868 CB SER A 59 -0.191 -0.257 8.024 1.00 0.76 C ATOM 869 OG SER A 59 -0.172 -1.565 7.480 1.00 1.56 O ATOM 0 H SER A 59 -2.605 -0.475 7.352 1.00 0.54 H new ATOM 0 HA SER A 59 -1.328 -0.770 9.774 1.00 0.63 H new ATOM 0 HB2 SER A 59 -0.242 0.467 7.211 1.00 0.76 H new ATOM 0 HB3 SER A 59 0.745 -0.077 8.553 1.00 0.76 H new ATOM 0 HG SER A 59 -0.950 -1.688 6.896 1.00 1.56 H new ATOM 875 N MET A 60 -1.568 2.429 8.795 1.00 0.71 N ATOM 876 CA MET A 60 -1.436 3.822 9.229 1.00 0.90 C ATOM 877 C MET A 60 -2.490 4.263 10.255 1.00 0.92 C ATOM 878 O MET A 60 -2.163 5.053 11.145 1.00 1.05 O ATOM 879 CB MET A 60 -1.366 4.754 8.005 1.00 1.08 C ATOM 880 CG MET A 60 -0.112 5.633 8.075 1.00 1.43 C ATOM 881 SD MET A 60 1.462 4.716 8.038 1.00 1.54 S ATOM 882 CE MET A 60 1.496 4.197 6.303 1.00 2.13 C ATOM 0 H MET A 60 -1.938 2.326 7.850 1.00 0.71 H new ATOM 0 HA MET A 60 -0.495 3.897 9.774 1.00 0.90 H new ATOM 0 HB2 MET A 60 -1.353 4.162 7.090 1.00 1.08 H new ATOM 0 HB3 MET A 60 -2.256 5.382 7.966 1.00 1.08 H new ATOM 0 HG2 MET A 60 -0.129 6.334 7.240 1.00 1.43 H new ATOM 0 HG3 MET A 60 -0.150 6.226 8.989 1.00 1.43 H new ATOM 0 HE1 MET A 60 2.442 3.698 6.091 1.00 2.13 H new ATOM 0 HE2 MET A 60 0.672 3.509 6.113 1.00 2.13 H new ATOM 0 HE3 MET A 60 1.395 5.071 5.660 1.00 2.13 H new ATOM 892 N ARG A 61 -3.710 3.698 10.232 1.00 0.87 N ATOM 893 CA ARG A 61 -4.672 3.814 11.346 1.00 0.97 C ATOM 894 C ARG A 61 -4.075 3.276 12.643 1.00 1.00 C ATOM 895 O ARG A 61 -4.263 3.879 13.700 1.00 1.15 O ATOM 896 CB ARG A 61 -5.971 3.087 10.952 1.00 0.95 C ATOM 897 CG ARG A 61 -7.065 3.143 12.028 1.00 1.11 C ATOM 898 CD ARG A 61 -7.041 1.972 13.020 1.00 1.89 C ATOM 899 NE ARG A 61 -8.090 2.119 14.042 1.00 2.89 N ATOM 900 CZ ARG A 61 -8.020 2.901 15.137 1.00 4.69 C ATOM 901 NH1 ARG A 61 -6.930 3.631 15.418 1.00 5.66 N ATOM 902 NH2 ARG A 61 -9.069 2.954 15.968 1.00 5.98 N ATOM 0 H ARG A 61 -4.057 3.150 9.445 1.00 0.87 H new ATOM 0 HA ARG A 61 -4.903 4.863 11.532 1.00 0.97 H new ATOM 0 HB2 ARG A 61 -6.357 3.526 10.032 1.00 0.95 H new ATOM 0 HB3 ARG A 61 -5.741 2.044 10.735 1.00 0.95 H new ATOM 0 HG2 ARG A 61 -6.964 4.075 12.583 1.00 1.11 H new ATOM 0 HG3 ARG A 61 -8.038 3.168 11.538 1.00 1.11 H new ATOM 0 HD2 ARG A 61 -7.182 1.034 12.483 1.00 1.89 H new ATOM 0 HD3 ARG A 61 -6.065 1.920 13.502 1.00 1.89 H new ATOM 0 HE ARG A 61 -8.946 1.581 13.909 1.00 2.89 H new ATOM 0 HH11 ARG A 61 -6.123 3.604 14.794 1.00 5.66 H new ATOM 0 HH12 ARG A 61 -6.908 4.213 16.255 1.00 5.66 H new ATOM 0 HH21 ARG A 61 -9.906 2.407 15.768 1.00 5.98 H new ATOM 0 HH22 ARG A 61 -9.031 3.542 16.801 1.00 5.98 H new ATOM 916 N ALA A 62 -3.357 2.159 12.560 1.00 0.86 N ATOM 917 CA ALA A 62 -2.648 1.564 13.695 1.00 0.87 C ATOM 918 C ALA A 62 -1.339 2.290 14.106 1.00 1.00 C ATOM 919 O ALA A 62 -0.894 2.117 15.245 1.00 1.11 O ATOM 920 CB ALA A 62 -2.438 0.078 13.403 1.00 0.83 C ATOM 0 H ALA A 62 -3.248 1.633 11.693 1.00 0.86 H new ATOM 0 HA ALA A 62 -3.274 1.687 14.579 1.00 0.87 H new ATOM 0 HB1 ALA A 62 -1.911 -0.386 14.237 1.00 0.83 H new ATOM 0 HB2 ALA A 62 -3.405 -0.407 13.270 1.00 0.83 H new ATOM 0 HB3 ALA A 62 -1.848 -0.034 12.493 1.00 0.83 H new ATOM 926 N LEU A 63 -0.751 3.157 13.262 1.00 1.16 N ATOM 927 CA LEU A 63 0.314 4.091 13.685 1.00 1.48 C ATOM 928 C LEU A 63 -0.229 5.303 14.457 1.00 1.68 C ATOM 929 O LEU A 63 0.539 5.999 15.125 1.00 2.00 O ATOM 930 CB LEU A 63 1.143 4.597 12.482 1.00 1.54 C ATOM 931 CG LEU A 63 2.348 3.755 12.034 1.00 1.70 C ATOM 932 CD1 LEU A 63 3.309 3.424 13.176 1.00 2.00 C ATOM 933 CD2 LEU A 63 1.923 2.460 11.372 1.00 1.57 C ATOM 0 H LEU A 63 -0.996 3.232 12.275 1.00 1.16 H new ATOM 0 HA LEU A 63 0.954 3.515 14.353 1.00 1.48 H new ATOM 0 HB2 LEU A 63 0.470 4.697 11.631 1.00 1.54 H new ATOM 0 HB3 LEU A 63 1.504 5.597 12.722 1.00 1.54 H new ATOM 0 HG LEU A 63 2.871 4.383 11.312 1.00 1.70 H new ATOM 0 HD11 LEU A 63 4.137 2.828 12.793 1.00 2.00 H new ATOM 0 HD12 LEU A 63 3.695 4.348 13.606 1.00 2.00 H new ATOM 0 HD13 LEU A 63 2.781 2.859 13.944 1.00 2.00 H new ATOM 0 HD21 LEU A 63 2.807 1.898 11.072 1.00 1.57 H new ATOM 0 HD22 LEU A 63 1.337 1.867 12.075 1.00 1.57 H new ATOM 0 HD23 LEU A 63 1.318 2.682 10.493 1.00 1.57 H new