USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=4 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 180:sc= 0 USER MOD Set 1.2: A 56 HIS : no HE2:sc=-0.00336 X(o=-0.0034,f=-0.018) USER MOD Set 1.3: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.906 K(o=0.91,f=-2.7!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.086 0.649 7.193 1.00 0.88 N ATOM 432 CA PRO A 31 7.784 0.932 5.928 1.00 0.91 C ATOM 433 C PRO A 31 7.539 -0.107 4.821 1.00 0.75 C ATOM 434 O PRO A 31 7.357 0.237 3.655 1.00 0.87 O ATOM 435 CB PRO A 31 9.279 1.019 6.286 1.00 1.05 C ATOM 436 CG PRO A 31 9.383 0.412 7.687 1.00 1.02 C ATOM 437 CD PRO A 31 8.034 0.765 8.295 1.00 0.97 C ATOM 0 HA PRO A 31 7.398 1.859 5.503 1.00 0.91 H new ATOM 0 HB2 PRO A 31 9.890 0.468 5.570 1.00 1.05 H new ATOM 0 HB3 PRO A 31 9.629 2.051 6.275 1.00 1.05 H new ATOM 0 HG2 PRO A 31 9.544 -0.666 7.652 1.00 1.02 H new ATOM 0 HG3 PRO A 31 10.209 0.839 8.255 1.00 1.02 H new ATOM 0 HD2 PRO A 31 7.778 0.088 9.110 1.00 0.97 H new ATOM 0 HD3 PRO A 31 8.038 1.774 8.708 1.00 0.97 H new ATOM 445 N GLU A 32 7.447 -1.382 5.189 1.00 0.61 N ATOM 446 CA GLU A 32 7.134 -2.497 4.285 1.00 0.58 C ATOM 447 C GLU A 32 5.822 -2.341 3.485 1.00 0.55 C ATOM 448 O GLU A 32 5.711 -2.881 2.377 1.00 0.55 O ATOM 449 CB GLU A 32 7.109 -3.782 5.124 1.00 0.74 C ATOM 450 CG GLU A 32 6.032 -3.787 6.219 1.00 2.36 C ATOM 451 CD GLU A 32 6.216 -4.992 7.139 1.00 2.88 C ATOM 452 OE1 GLU A 32 5.869 -6.117 6.716 1.00 3.71 O ATOM 453 OE2 GLU A 32 6.700 -4.824 8.289 1.00 3.47 O ATOM 0 H GLU A 32 7.592 -1.682 6.153 1.00 0.61 H new ATOM 0 HA GLU A 32 7.910 -2.524 3.520 1.00 0.58 H new ATOM 0 HB2 GLU A 32 6.946 -4.633 4.463 1.00 0.74 H new ATOM 0 HB3 GLU A 32 8.086 -3.921 5.587 1.00 0.74 H new ATOM 0 HG2 GLU A 32 6.090 -2.866 6.799 1.00 2.36 H new ATOM 0 HG3 GLU A 32 5.042 -3.816 5.764 1.00 2.36 H new ATOM 460 N THR A 33 4.839 -1.583 3.995 1.00 0.64 N ATOM 461 CA THR A 33 3.572 -1.368 3.282 1.00 0.64 C ATOM 462 C THR A 33 3.757 -0.305 2.217 1.00 0.59 C ATOM 463 O THR A 33 3.368 -0.537 1.080 1.00 0.55 O ATOM 464 CB THR A 33 2.379 -1.001 4.178 1.00 0.81 C ATOM 465 OG1 THR A 33 2.617 0.176 4.910 1.00 0.89 O ATOM 466 CG2 THR A 33 1.962 -2.121 5.127 1.00 0.89 C ATOM 0 H THR A 33 4.898 -1.110 4.897 1.00 0.64 H new ATOM 0 HA THR A 33 3.320 -2.331 2.838 1.00 0.64 H new ATOM 0 HB THR A 33 1.551 -0.834 3.489 1.00 0.81 H new ATOM 0 HG1 THR A 33 1.836 0.379 5.467 1.00 0.89 H new ATOM 0 HG21 THR A 33 1.115 -1.792 5.728 1.00 0.89 H new ATOM 0 HG22 THR A 33 1.677 -3.000 4.549 1.00 0.89 H new ATOM 0 HG23 THR A 33 2.796 -2.372 5.782 1.00 0.89 H new ATOM 474 N LYS A 34 4.426 0.817 2.518 1.00 0.70 N ATOM 475 CA LYS A 34 4.713 1.861 1.522 1.00 0.76 C ATOM 476 C LYS A 34 5.695 1.397 0.433 1.00 0.67 C ATOM 477 O LYS A 34 5.535 1.787 -0.727 1.00 0.75 O ATOM 478 CB LYS A 34 5.119 3.178 2.203 1.00 1.13 C ATOM 479 CG LYS A 34 6.420 3.137 3.012 1.00 1.49 C ATOM 480 CD LYS A 34 6.884 4.537 3.435 1.00 1.96 C ATOM 481 CE LYS A 34 8.281 4.440 4.055 1.00 3.05 C ATOM 482 NZ LYS A 34 8.865 5.773 4.320 1.00 4.15 N ATOM 0 H LYS A 34 4.781 1.026 3.451 1.00 0.70 H new ATOM 0 HA LYS A 34 3.787 2.063 0.983 1.00 0.76 H new ATOM 0 HB2 LYS A 34 5.214 3.947 1.437 1.00 1.13 H new ATOM 0 HB3 LYS A 34 4.311 3.487 2.866 1.00 1.13 H new ATOM 0 HG2 LYS A 34 6.275 2.521 3.899 1.00 1.49 H new ATOM 0 HG3 LYS A 34 7.200 2.662 2.418 1.00 1.49 H new ATOM 0 HD2 LYS A 34 6.902 5.203 2.572 1.00 1.96 H new ATOM 0 HD3 LYS A 34 6.184 4.964 4.153 1.00 1.96 H new ATOM 0 HE2 LYS A 34 8.226 3.877 4.987 1.00 3.05 H new ATOM 0 HE3 LYS A 34 8.937 3.884 3.385 1.00 3.05 H new ATOM 0 HZ1 LYS A 34 9.810 5.661 4.739 1.00 4.15 H new ATOM 0 HZ2 LYS A 34 8.943 6.302 3.428 1.00 4.15 H new ATOM 0 HZ3 LYS A 34 8.253 6.295 4.980 1.00 4.15 H new ATOM 496 N LYS A 35 6.635 0.493 0.762 1.00 0.61 N ATOM 497 CA LYS A 35 7.444 -0.242 -0.233 1.00 0.58 C ATOM 498 C LYS A 35 6.544 -1.091 -1.141 1.00 0.46 C ATOM 499 O LYS A 35 6.502 -0.843 -2.348 1.00 0.58 O ATOM 500 CB LYS A 35 8.536 -1.107 0.439 1.00 0.74 C ATOM 501 CG LYS A 35 9.891 -0.398 0.630 1.00 1.06 C ATOM 502 CD LYS A 35 9.893 0.670 1.730 1.00 1.34 C ATOM 503 CE LYS A 35 11.237 1.398 1.859 1.00 1.71 C ATOM 504 NZ LYS A 35 12.304 0.531 2.419 1.00 3.38 N ATOM 0 H LYS A 35 6.857 0.249 1.727 1.00 0.61 H new ATOM 0 HA LYS A 35 7.956 0.495 -0.851 1.00 0.58 H new ATOM 0 HB2 LYS A 35 8.172 -1.435 1.413 1.00 0.74 H new ATOM 0 HB3 LYS A 35 8.692 -2.003 -0.162 1.00 0.74 H new ATOM 0 HG2 LYS A 35 10.649 -1.145 0.864 1.00 1.06 H new ATOM 0 HG3 LYS A 35 10.181 0.067 -0.312 1.00 1.06 H new ATOM 0 HD2 LYS A 35 9.110 1.399 1.522 1.00 1.34 H new ATOM 0 HD3 LYS A 35 9.647 0.202 2.683 1.00 1.34 H new ATOM 0 HE2 LYS A 35 11.546 1.760 0.878 1.00 1.71 H new ATOM 0 HE3 LYS A 35 11.112 2.273 2.497 1.00 1.71 H new ATOM 0 HZ1 LYS A 35 13.191 1.071 2.485 1.00 3.38 H new ATOM 0 HZ2 LYS A 35 12.025 0.205 3.367 1.00 3.38 H new ATOM 0 HZ3 LYS A 35 12.445 -0.291 1.798 1.00 3.38 H new ATOM 518 N ALA A 36 5.761 -2.018 -0.573 1.00 0.39 N ATOM 519 CA ALA A 36 4.878 -2.883 -1.369 1.00 0.35 C ATOM 520 C ALA A 36 3.816 -2.100 -2.178 1.00 0.33 C ATOM 521 O ALA A 36 3.452 -2.507 -3.285 1.00 0.32 O ATOM 522 CB ALA A 36 4.231 -3.905 -0.429 1.00 0.39 C ATOM 0 H ALA A 36 5.721 -2.188 0.432 1.00 0.39 H new ATOM 0 HA ALA A 36 5.482 -3.391 -2.121 1.00 0.35 H new ATOM 0 HB1 ALA A 36 3.571 -4.558 -1.000 1.00 0.39 H new ATOM 0 HB2 ALA A 36 5.007 -4.502 0.049 1.00 0.39 H new ATOM 0 HB3 ALA A 36 3.654 -3.383 0.334 1.00 0.39 H new ATOM 528 N ARG A 37 3.349 -0.956 -1.658 1.00 0.41 N ATOM 529 CA ARG A 37 2.368 -0.060 -2.285 1.00 0.48 C ATOM 530 C ARG A 37 2.947 0.641 -3.506 1.00 0.46 C ATOM 531 O ARG A 37 2.385 0.515 -4.588 1.00 0.47 O ATOM 532 CB ARG A 37 1.826 0.973 -1.277 1.00 0.67 C ATOM 533 CG ARG A 37 0.504 1.608 -1.746 1.00 0.88 C ATOM 534 CD ARG A 37 0.317 3.024 -1.194 1.00 1.09 C ATOM 535 NE ARG A 37 1.066 4.006 -1.995 1.00 1.81 N ATOM 536 CZ ARG A 37 0.609 4.615 -3.107 1.00 2.48 C ATOM 537 NH1 ARG A 37 -0.642 4.427 -3.554 1.00 3.07 N ATOM 538 NH2 ARG A 37 1.425 5.430 -3.788 1.00 3.54 N ATOM 0 H ARG A 37 3.659 -0.615 -0.748 1.00 0.41 H new ATOM 0 HA ARG A 37 1.537 -0.681 -2.617 1.00 0.48 H new ATOM 0 HB2 ARG A 37 1.672 0.490 -0.312 1.00 0.67 H new ATOM 0 HB3 ARG A 37 2.570 1.756 -1.127 1.00 0.67 H new ATOM 0 HG2 ARG A 37 0.483 1.638 -2.835 1.00 0.88 H new ATOM 0 HG3 ARG A 37 -0.331 0.983 -1.429 1.00 0.88 H new ATOM 0 HD2 ARG A 37 -0.742 3.281 -1.194 1.00 1.09 H new ATOM 0 HD3 ARG A 37 0.654 3.062 -0.158 1.00 1.09 H new ATOM 0 HE ARG A 37 2.007 4.245 -1.683 1.00 1.81 H new ATOM 0 HH11 ARG A 37 -1.277 3.809 -3.049 1.00 3.07 H new ATOM 0 HH12 ARG A 37 -0.958 4.902 -4.399 1.00 3.07 H new ATOM 0 HH21 ARG A 37 2.380 5.583 -3.463 1.00 3.54 H new ATOM 0 HH22 ARG A 37 1.092 5.897 -4.631 1.00 3.54 H new ATOM 552 N ASP A 38 4.083 1.326 -3.370 1.00 0.54 N ATOM 553 CA ASP A 38 4.720 2.024 -4.489 1.00 0.70 C ATOM 554 C ASP A 38 5.203 1.027 -5.557 1.00 0.59 C ATOM 555 O ASP A 38 5.109 1.328 -6.750 1.00 0.62 O ATOM 556 CB ASP A 38 5.866 2.908 -3.972 1.00 1.04 C ATOM 557 CG ASP A 38 5.414 4.273 -3.433 1.00 2.01 C ATOM 558 OD1 ASP A 38 4.308 4.395 -2.856 1.00 3.50 O ATOM 559 OD2 ASP A 38 6.179 5.259 -3.584 1.00 2.32 O ATOM 0 H ASP A 38 4.586 1.413 -2.487 1.00 0.54 H new ATOM 0 HA ASP A 38 3.985 2.671 -4.967 1.00 0.70 H new ATOM 0 HB2 ASP A 38 6.393 2.374 -3.181 1.00 1.04 H new ATOM 0 HB3 ASP A 38 6.580 3.067 -4.780 1.00 1.04 H new ATOM 564 N ALA A 39 5.619 -0.182 -5.153 1.00 0.55 N ATOM 565 CA ALA A 39 5.906 -1.297 -6.058 1.00 0.56 C ATOM 566 C ALA A 39 4.659 -1.790 -6.822 1.00 0.47 C ATOM 567 O ALA A 39 4.741 -1.989 -8.036 1.00 0.58 O ATOM 568 CB ALA A 39 6.550 -2.427 -5.249 1.00 0.62 C ATOM 0 H ALA A 39 5.767 -0.413 -4.171 1.00 0.55 H new ATOM 0 HA ALA A 39 6.595 -0.948 -6.827 1.00 0.56 H new ATOM 0 HB1 ALA A 39 6.771 -3.266 -5.908 1.00 0.62 H new ATOM 0 HB2 ALA A 39 7.474 -2.069 -4.796 1.00 0.62 H new ATOM 0 HB3 ALA A 39 5.864 -2.751 -4.466 1.00 0.62 H new ATOM 574 N CYS A 40 3.497 -1.921 -6.166 1.00 0.34 N ATOM 575 CA CYS A 40 2.233 -2.269 -6.833 1.00 0.29 C ATOM 576 C CYS A 40 1.766 -1.146 -7.777 1.00 0.27 C ATOM 577 O CYS A 40 1.345 -1.409 -8.903 1.00 0.31 O ATOM 578 CB CYS A 40 1.166 -2.613 -5.779 1.00 0.29 C ATOM 579 SG CYS A 40 -0.310 -3.470 -6.416 1.00 0.45 S ATOM 0 H CYS A 40 3.406 -1.789 -5.159 1.00 0.34 H new ATOM 0 HA CYS A 40 2.396 -3.149 -7.455 1.00 0.29 H new ATOM 0 HB2 CYS A 40 1.625 -3.236 -5.012 1.00 0.29 H new ATOM 0 HB3 CYS A 40 0.849 -1.691 -5.293 1.00 0.29 H new ATOM 584 N ILE A 41 1.908 0.122 -7.375 1.00 0.30 N ATOM 585 CA ILE A 41 1.617 1.274 -8.240 1.00 0.42 C ATOM 586 C ILE A 41 2.572 1.313 -9.457 1.00 0.54 C ATOM 587 O ILE A 41 2.125 1.674 -10.546 1.00 0.63 O ATOM 588 CB ILE A 41 1.547 2.579 -7.406 1.00 0.58 C ATOM 589 CG1 ILE A 41 0.148 2.814 -6.782 1.00 0.65 C ATOM 590 CG2 ILE A 41 1.815 3.839 -8.247 1.00 0.82 C ATOM 591 CD1 ILE A 41 -0.456 1.696 -5.927 1.00 0.62 C ATOM 0 H ILE A 41 2.228 0.380 -6.441 1.00 0.30 H new ATOM 0 HA ILE A 41 0.625 1.167 -8.678 1.00 0.42 H new ATOM 0 HB ILE A 41 2.312 2.435 -6.643 1.00 0.58 H new ATOM 0 HG12 ILE A 41 0.204 3.712 -6.166 1.00 0.65 H new ATOM 0 HG13 ILE A 41 -0.548 3.027 -7.594 1.00 0.65 H new ATOM 0 HG21 ILE A 41 1.753 4.721 -7.610 1.00 0.82 H new ATOM 0 HG22 ILE A 41 2.811 3.778 -8.687 1.00 0.82 H new ATOM 0 HG23 ILE A 41 1.072 3.911 -9.041 1.00 0.82 H new ATOM 0 HD11 ILE A 41 -1.435 2.006 -5.561 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.564 0.794 -6.530 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.200 1.490 -5.081 1.00 0.62 H new ATOM 603 N ILE A 42 3.826 0.847 -9.333 1.00 0.59 N ATOM 604 CA ILE A 42 4.700 0.603 -10.509 1.00 0.76 C ATOM 605 C ILE A 42 4.211 -0.568 -11.385 1.00 0.78 C ATOM 606 O ILE A 42 4.199 -0.453 -12.615 1.00 0.94 O ATOM 607 CB ILE A 42 6.178 0.420 -10.072 1.00 0.85 C ATOM 608 CG1 ILE A 42 6.785 1.808 -9.777 1.00 0.99 C ATOM 609 CG2 ILE A 42 7.042 -0.316 -11.121 1.00 1.04 C ATOM 610 CD1 ILE A 42 8.201 1.746 -9.196 1.00 1.70 C ATOM 0 H ILE A 42 4.262 0.630 -8.437 1.00 0.59 H new ATOM 0 HA ILE A 42 4.642 1.491 -11.138 1.00 0.76 H new ATOM 0 HB ILE A 42 6.178 -0.207 -9.180 1.00 0.85 H new ATOM 0 HG12 ILE A 42 6.804 2.390 -10.698 1.00 0.99 H new ATOM 0 HG13 ILE A 42 6.137 2.338 -9.078 1.00 0.99 H new ATOM 0 HG21 ILE A 42 8.063 -0.409 -10.751 1.00 1.04 H new ATOM 0 HG22 ILE A 42 6.629 -1.309 -11.301 1.00 1.04 H new ATOM 0 HG23 ILE A 42 7.044 0.250 -12.052 1.00 1.04 H new ATOM 0 HD11 ILE A 42 8.564 2.757 -9.014 1.00 1.70 H new ATOM 0 HD12 ILE A 42 8.185 1.191 -8.258 1.00 1.70 H new ATOM 0 HD13 ILE A 42 8.863 1.245 -9.903 1.00 1.70 H new ATOM 622 N GLU A 43 3.831 -1.700 -10.784 1.00 0.69 N ATOM 623 CA GLU A 43 3.497 -2.941 -11.505 1.00 0.80 C ATOM 624 C GLU A 43 2.093 -2.966 -12.133 1.00 0.84 C ATOM 625 O GLU A 43 1.875 -3.707 -13.096 1.00 1.27 O ATOM 626 CB GLU A 43 3.632 -4.148 -10.558 1.00 0.90 C ATOM 627 CG GLU A 43 5.083 -4.585 -10.313 1.00 1.35 C ATOM 628 CD GLU A 43 5.131 -6.004 -9.734 1.00 2.17 C ATOM 629 OE1 GLU A 43 4.785 -6.953 -10.481 1.00 2.66 O ATOM 630 OE2 GLU A 43 5.481 -6.191 -8.541 1.00 3.28 O ATOM 0 H GLU A 43 3.744 -1.785 -9.771 1.00 0.69 H new ATOM 0 HA GLU A 43 4.207 -2.991 -12.331 1.00 0.80 H new ATOM 0 HB2 GLU A 43 3.171 -3.901 -9.602 1.00 0.90 H new ATOM 0 HB3 GLU A 43 3.075 -4.988 -10.973 1.00 0.90 H new ATOM 0 HG2 GLU A 43 5.642 -4.549 -11.248 1.00 1.35 H new ATOM 0 HG3 GLU A 43 5.566 -3.890 -9.626 1.00 1.35 H new ATOM 637 N LYS A 44 1.135 -2.218 -11.569 1.00 0.55 N ATOM 638 CA LYS A 44 -0.292 -2.246 -11.945 1.00 0.63 C ATOM 639 C LYS A 44 -0.975 -0.864 -11.922 1.00 0.60 C ATOM 640 O LYS A 44 -1.830 -0.593 -12.771 1.00 0.80 O ATOM 641 CB LYS A 44 -1.075 -3.222 -11.034 1.00 0.77 C ATOM 642 CG LYS A 44 -0.342 -4.458 -10.472 1.00 1.11 C ATOM 643 CD LYS A 44 -1.317 -5.331 -9.663 1.00 1.20 C ATOM 644 CE LYS A 44 -0.599 -6.442 -8.886 1.00 1.88 C ATOM 645 NZ LYS A 44 -1.564 -7.258 -8.106 1.00 2.56 N ATOM 0 H LYS A 44 1.333 -1.557 -10.818 1.00 0.55 H new ATOM 0 HA LYS A 44 -0.314 -2.589 -12.979 1.00 0.63 H new ATOM 0 HB2 LYS A 44 -1.457 -2.651 -10.188 1.00 0.77 H new ATOM 0 HB3 LYS A 44 -1.940 -3.577 -11.595 1.00 0.77 H new ATOM 0 HG2 LYS A 44 0.086 -5.039 -11.289 1.00 1.11 H new ATOM 0 HG3 LYS A 44 0.486 -4.142 -9.838 1.00 1.11 H new ATOM 0 HD2 LYS A 44 -1.870 -4.702 -8.965 1.00 1.20 H new ATOM 0 HD3 LYS A 44 -2.047 -5.777 -10.338 1.00 1.20 H new ATOM 0 HE2 LYS A 44 -0.054 -7.082 -9.580 1.00 1.88 H new ATOM 0 HE3 LYS A 44 0.137 -6.002 -8.213 1.00 1.88 H new ATOM 0 HZ1 LYS A 44 -1.052 -8.002 -7.590 1.00 2.56 H new ATOM 0 HZ2 LYS A 44 -2.065 -6.649 -7.428 1.00 2.56 H new ATOM 0 HZ3 LYS A 44 -2.251 -7.695 -8.753 1.00 2.56 H new ATOM 659 N GLY A 45 -0.611 0.004 -10.973 1.00 0.56 N ATOM 660 CA GLY A 45 -1.252 1.311 -10.725 1.00 0.68 C ATOM 661 C GLY A 45 -2.353 1.273 -9.649 1.00 0.74 C ATOM 662 O GLY A 45 -2.868 0.207 -9.321 1.00 0.80 O ATOM 0 H GLY A 45 0.161 -0.184 -10.333 1.00 0.56 H new ATOM 0 HA2 GLY A 45 -0.488 2.028 -10.424 1.00 0.68 H new ATOM 0 HA3 GLY A 45 -1.682 1.676 -11.658 1.00 0.68 H new ATOM 666 N GLU A 46 -2.725 2.434 -9.090 1.00 0.92 N ATOM 667 CA GLU A 46 -3.716 2.554 -7.998 1.00 1.07 C ATOM 668 C GLU A 46 -5.039 1.842 -8.321 1.00 1.00 C ATOM 669 O GLU A 46 -5.597 1.123 -7.489 1.00 1.27 O ATOM 670 CB GLU A 46 -4.073 4.029 -7.702 1.00 1.34 C ATOM 671 CG GLU A 46 -2.960 4.854 -7.060 1.00 1.62 C ATOM 672 CD GLU A 46 -3.349 6.340 -6.978 1.00 2.09 C ATOM 673 OE1 GLU A 46 -3.975 6.780 -5.976 1.00 3.16 O ATOM 674 OE2 GLU A 46 -2.994 7.104 -7.907 1.00 2.59 O ATOM 0 H GLU A 46 -2.343 3.333 -9.385 1.00 0.92 H new ATOM 0 HA GLU A 46 -3.236 2.088 -7.137 1.00 1.07 H new ATOM 0 HB2 GLU A 46 -4.366 4.509 -8.636 1.00 1.34 H new ATOM 0 HB3 GLU A 46 -4.943 4.050 -7.046 1.00 1.34 H new ATOM 0 HG2 GLU A 46 -2.752 4.474 -6.060 1.00 1.62 H new ATOM 0 HG3 GLU A 46 -2.043 4.746 -7.639 1.00 1.62 H new ATOM 681 N GLU A 47 -5.506 2.014 -9.559 1.00 0.81 N ATOM 682 CA GLU A 47 -6.724 1.419 -10.137 1.00 0.87 C ATOM 683 C GLU A 47 -6.740 -0.126 -10.153 1.00 0.90 C ATOM 684 O GLU A 47 -7.790 -0.732 -10.373 1.00 1.52 O ATOM 685 CB GLU A 47 -6.927 2.029 -11.538 1.00 1.04 C ATOM 686 CG GLU A 47 -5.790 1.743 -12.539 1.00 1.90 C ATOM 687 CD GLU A 47 -5.751 2.798 -13.656 1.00 2.77 C ATOM 688 OE1 GLU A 47 -6.430 2.644 -14.698 1.00 3.23 O ATOM 689 OE2 GLU A 47 -5.032 3.814 -13.494 1.00 3.83 O ATOM 0 H GLU A 47 -5.018 2.608 -10.230 1.00 0.81 H new ATOM 0 HA GLU A 47 -7.565 1.665 -9.489 1.00 0.87 H new ATOM 0 HB2 GLU A 47 -7.861 1.649 -11.952 1.00 1.04 H new ATOM 0 HB3 GLU A 47 -7.039 3.108 -11.436 1.00 1.04 H new ATOM 0 HG2 GLU A 47 -4.835 1.731 -12.014 1.00 1.90 H new ATOM 0 HG3 GLU A 47 -5.927 0.753 -12.975 1.00 1.90 H new ATOM 696 N HIS A 48 -5.605 -0.767 -9.863 1.00 0.69 N ATOM 697 CA HIS A 48 -5.404 -2.218 -9.854 1.00 0.72 C ATOM 698 C HIS A 48 -4.831 -2.767 -8.522 1.00 0.63 C ATOM 699 O HIS A 48 -4.558 -3.968 -8.429 1.00 0.78 O ATOM 700 CB HIS A 48 -4.479 -2.542 -11.034 1.00 0.86 C ATOM 701 CG HIS A 48 -5.051 -2.304 -12.411 1.00 1.14 C ATOM 702 ND1 HIS A 48 -4.396 -1.681 -13.447 1.00 1.77 N ATOM 703 CD2 HIS A 48 -6.255 -2.737 -12.900 1.00 1.65 C ATOM 704 CE1 HIS A 48 -5.180 -1.730 -14.535 1.00 1.78 C ATOM 705 NE2 HIS A 48 -6.332 -2.367 -14.252 1.00 1.69 N ATOM 0 H HIS A 48 -4.756 -0.260 -9.615 1.00 0.69 H new ATOM 0 HA HIS A 48 -6.372 -2.710 -9.951 1.00 0.72 H new ATOM 0 HB2 HIS A 48 -3.571 -1.947 -10.932 1.00 0.86 H new ATOM 0 HB3 HIS A 48 -4.184 -3.589 -10.961 1.00 0.86 H new ATOM 0 HD1 HIS A 48 -3.471 -1.254 -13.397 1.00 1.77 H new ATOM 0 HD2 HIS A 48 -7.012 -3.269 -12.343 1.00 1.65 H new ATOM 0 HE1 HIS A 48 -4.924 -1.318 -15.500 1.00 1.78 H new ATOM 713 N CYS A 49 -4.643 -1.914 -7.504 1.00 0.52 N ATOM 714 CA CYS A 49 -3.961 -2.211 -6.227 1.00 0.50 C ATOM 715 C CYS A 49 -4.827 -1.892 -4.986 1.00 0.49 C ATOM 716 O CYS A 49 -4.321 -1.407 -3.970 1.00 0.45 O ATOM 717 CB CYS A 49 -2.615 -1.468 -6.198 1.00 0.51 C ATOM 718 SG CYS A 49 -1.396 -2.051 -7.400 1.00 0.49 S ATOM 0 H CYS A 49 -4.977 -0.951 -7.547 1.00 0.52 H new ATOM 0 HA CYS A 49 -3.785 -3.285 -6.175 1.00 0.50 H new ATOM 0 HB2 CYS A 49 -2.798 -0.408 -6.373 1.00 0.51 H new ATOM 0 HB3 CYS A 49 -2.189 -1.557 -5.199 1.00 0.51 H new ATOM 723 N GLY A 50 -6.146 -2.096 -5.070 1.00 0.58 N ATOM 724 CA GLY A 50 -7.104 -1.624 -4.064 1.00 0.55 C ATOM 725 C GLY A 50 -6.891 -2.180 -2.651 1.00 0.39 C ATOM 726 O GLY A 50 -6.937 -1.417 -1.682 1.00 0.44 O ATOM 0 H GLY A 50 -6.582 -2.597 -5.844 1.00 0.58 H new ATOM 0 HA2 GLY A 50 -7.055 -0.536 -4.021 1.00 0.55 H new ATOM 0 HA3 GLY A 50 -8.110 -1.885 -4.392 1.00 0.55 H new ATOM 730 N HIS A 51 -6.619 -3.480 -2.526 1.00 0.43 N ATOM 731 CA HIS A 51 -6.379 -4.133 -1.238 1.00 0.48 C ATOM 732 C HIS A 51 -5.044 -3.686 -0.618 1.00 0.44 C ATOM 733 O HIS A 51 -4.990 -3.459 0.587 1.00 0.59 O ATOM 734 CB HIS A 51 -6.473 -5.654 -1.433 1.00 0.72 C ATOM 735 CG HIS A 51 -6.375 -6.488 -0.178 1.00 2.07 C ATOM 736 ND1 HIS A 51 -7.043 -6.291 1.010 1.00 3.24 N ATOM 737 CD2 HIS A 51 -5.697 -7.671 -0.057 1.00 3.47 C ATOM 738 CE1 HIS A 51 -6.774 -7.324 1.823 1.00 4.60 C ATOM 739 NE2 HIS A 51 -5.963 -8.206 1.211 1.00 4.84 N ATOM 0 H HIS A 51 -6.559 -4.114 -3.322 1.00 0.43 H new ATOM 0 HA HIS A 51 -7.143 -3.832 -0.521 1.00 0.48 H new ATOM 0 HB2 HIS A 51 -7.420 -5.880 -1.923 1.00 0.72 H new ATOM 0 HB3 HIS A 51 -5.680 -5.963 -2.114 1.00 0.72 H new ATOM 0 HD2 HIS A 51 -5.065 -8.117 -0.811 1.00 3.47 H new ATOM 0 HE1 HIS A 51 -7.155 -7.432 2.828 1.00 4.60 H new ATOM 0 HE2 HIS A 51 -5.613 -9.085 1.592 1.00 4.84 H new ATOM 747 N LEU A 52 -4.003 -3.443 -1.427 1.00 0.47 N ATOM 748 CA LEU A 52 -2.727 -2.889 -0.958 1.00 0.50 C ATOM 749 C LEU A 52 -2.894 -1.447 -0.435 1.00 0.46 C ATOM 750 O LEU A 52 -2.393 -1.109 0.636 1.00 0.47 O ATOM 751 CB LEU A 52 -1.692 -2.966 -2.104 1.00 0.69 C ATOM 752 CG LEU A 52 -0.224 -3.178 -1.678 1.00 0.57 C ATOM 753 CD1 LEU A 52 0.229 -2.228 -0.571 1.00 0.81 C ATOM 754 CD2 LEU A 52 0.030 -4.607 -1.202 1.00 1.10 C ATOM 0 H LEU A 52 -4.024 -3.627 -2.430 1.00 0.47 H new ATOM 0 HA LEU A 52 -2.368 -3.481 -0.116 1.00 0.50 H new ATOM 0 HB2 LEU A 52 -1.977 -3.780 -2.770 1.00 0.69 H new ATOM 0 HB3 LEU A 52 -1.752 -2.045 -2.683 1.00 0.69 H new ATOM 0 HG LEU A 52 0.354 -2.969 -2.578 1.00 0.57 H new ATOM 0 HD11 LEU A 52 1.270 -2.432 -0.320 1.00 0.81 H new ATOM 0 HD12 LEU A 52 0.133 -1.198 -0.914 1.00 0.81 H new ATOM 0 HD13 LEU A 52 -0.393 -2.376 0.312 1.00 0.81 H new ATOM 0 HD21 LEU A 52 1.075 -4.713 -0.912 1.00 1.10 H new ATOM 0 HD22 LEU A 52 -0.608 -4.824 -0.346 1.00 1.10 H new ATOM 0 HD23 LEU A 52 -0.195 -5.305 -2.009 1.00 1.10 H new ATOM 766 N ILE A 53 -3.641 -0.600 -1.152 1.00 0.50 N ATOM 767 CA ILE A 53 -3.972 0.773 -0.719 1.00 0.62 C ATOM 768 C ILE A 53 -4.720 0.752 0.621 1.00 0.60 C ATOM 769 O ILE A 53 -4.382 1.504 1.546 1.00 0.73 O ATOM 770 CB ILE A 53 -4.794 1.471 -1.825 1.00 0.73 C ATOM 771 CG1 ILE A 53 -3.872 1.761 -3.028 1.00 0.86 C ATOM 772 CG2 ILE A 53 -5.463 2.779 -1.360 1.00 0.91 C ATOM 773 CD1 ILE A 53 -4.670 2.063 -4.292 1.00 0.90 C ATOM 0 H ILE A 53 -4.039 -0.845 -2.058 1.00 0.50 H new ATOM 0 HA ILE A 53 -3.054 1.340 -0.562 1.00 0.62 H new ATOM 0 HB ILE A 53 -5.601 0.792 -2.101 1.00 0.73 H new ATOM 0 HG12 ILE A 53 -3.226 2.607 -2.795 1.00 0.86 H new ATOM 0 HG13 ILE A 53 -3.223 0.903 -3.204 1.00 0.86 H new ATOM 0 HG21 ILE A 53 -6.023 3.215 -2.187 1.00 0.91 H new ATOM 0 HG22 ILE A 53 -6.142 2.567 -0.534 1.00 0.91 H new ATOM 0 HG23 ILE A 53 -4.698 3.482 -1.030 1.00 0.91 H new ATOM 0 HD11 ILE A 53 -3.985 2.262 -5.116 1.00 0.90 H new ATOM 0 HD12 ILE A 53 -5.297 1.206 -4.540 1.00 0.90 H new ATOM 0 HD13 ILE A 53 -5.299 2.937 -4.125 1.00 0.90 H new ATOM 785 N GLU A 54 -5.712 -0.132 0.738 1.00 0.56 N ATOM 786 CA GLU A 54 -6.496 -0.283 1.966 1.00 0.75 C ATOM 787 C GLU A 54 -5.649 -0.833 3.134 1.00 0.66 C ATOM 788 O GLU A 54 -5.723 -0.312 4.245 1.00 0.74 O ATOM 789 CB GLU A 54 -7.770 -1.097 1.686 1.00 1.04 C ATOM 790 CG GLU A 54 -8.708 -1.091 2.904 1.00 1.38 C ATOM 791 CD GLU A 54 -10.161 -1.440 2.558 1.00 2.23 C ATOM 792 OE1 GLU A 54 -10.418 -2.346 1.731 1.00 2.17 O ATOM 793 OE2 GLU A 54 -11.082 -0.859 3.184 1.00 3.59 O ATOM 0 H GLU A 54 -5.994 -0.762 -0.013 1.00 0.56 H new ATOM 0 HA GLU A 54 -6.818 0.704 2.299 1.00 0.75 H new ATOM 0 HB2 GLU A 54 -8.288 -0.682 0.822 1.00 1.04 H new ATOM 0 HB3 GLU A 54 -7.502 -2.123 1.434 1.00 1.04 H new ATOM 0 HG2 GLU A 54 -8.337 -1.803 3.642 1.00 1.38 H new ATOM 0 HG3 GLU A 54 -8.680 -0.106 3.369 1.00 1.38 H new ATOM 800 N ALA A 55 -4.765 -1.797 2.872 1.00 0.56 N ATOM 801 CA ALA A 55 -3.826 -2.347 3.852 1.00 0.55 C ATOM 802 C ALA A 55 -2.792 -1.311 4.319 1.00 0.49 C ATOM 803 O ALA A 55 -2.481 -1.258 5.509 1.00 0.53 O ATOM 804 CB ALA A 55 -3.112 -3.568 3.259 1.00 0.62 C ATOM 0 H ALA A 55 -4.680 -2.227 1.951 1.00 0.56 H new ATOM 0 HA ALA A 55 -4.405 -2.642 4.727 1.00 0.55 H new ATOM 0 HB1 ALA A 55 -2.415 -3.973 3.992 1.00 0.62 H new ATOM 0 HB2 ALA A 55 -3.848 -4.329 2.999 1.00 0.62 H new ATOM 0 HB3 ALA A 55 -2.565 -3.271 2.364 1.00 0.62 H new ATOM 810 N HIS A 56 -2.290 -0.468 3.412 1.00 0.54 N ATOM 811 CA HIS A 56 -1.390 0.643 3.727 1.00 0.66 C ATOM 812 C HIS A 56 -2.073 1.645 4.671 1.00 0.67 C ATOM 813 O HIS A 56 -1.544 1.909 5.753 1.00 0.69 O ATOM 814 CB HIS A 56 -0.908 1.275 2.407 1.00 0.75 C ATOM 815 CG HIS A 56 -0.138 2.568 2.543 1.00 0.99 C ATOM 816 ND1 HIS A 56 -0.639 3.828 2.309 1.00 1.29 N ATOM 817 CD2 HIS A 56 1.188 2.719 2.844 1.00 1.82 C ATOM 818 CE1 HIS A 56 0.353 4.716 2.475 1.00 2.06 C ATOM 819 NE2 HIS A 56 1.502 4.084 2.782 1.00 2.44 N ATOM 0 H HIS A 56 -2.503 -0.541 2.417 1.00 0.54 H new ATOM 0 HA HIS A 56 -0.512 0.286 4.265 1.00 0.66 H new ATOM 0 HB2 HIS A 56 -0.279 0.552 1.888 1.00 0.75 H new ATOM 0 HB3 HIS A 56 -1.776 1.455 1.773 1.00 0.75 H new ATOM 0 HD1 HIS A 56 -1.601 4.049 2.053 1.00 1.29 H new ATOM 0 HD2 HIS A 56 1.876 1.923 3.088 1.00 1.82 H new ATOM 0 HE1 HIS A 56 0.245 5.786 2.376 1.00 2.06 H new ATOM 827 N LYS A 57 -3.286 2.128 4.346 1.00 0.73 N ATOM 828 CA LYS A 57 -3.977 3.094 5.227 1.00 0.87 C ATOM 829 C LYS A 57 -4.407 2.500 6.572 1.00 0.81 C ATOM 830 O LYS A 57 -4.307 3.171 7.597 1.00 0.89 O ATOM 831 CB LYS A 57 -5.128 3.797 4.494 1.00 1.05 C ATOM 832 CG LYS A 57 -6.360 2.925 4.220 1.00 1.05 C ATOM 833 CD LYS A 57 -7.444 3.753 3.521 1.00 1.50 C ATOM 834 CE LYS A 57 -8.754 2.975 3.384 1.00 1.85 C ATOM 835 NZ LYS A 57 -9.762 3.766 2.649 1.00 1.89 N ATOM 0 H LYS A 57 -3.800 1.875 3.502 1.00 0.73 H new ATOM 0 HA LYS A 57 -3.241 3.856 5.482 1.00 0.87 H new ATOM 0 HB2 LYS A 57 -5.438 4.661 5.082 1.00 1.05 H new ATOM 0 HB3 LYS A 57 -4.753 4.177 3.543 1.00 1.05 H new ATOM 0 HG2 LYS A 57 -6.082 2.075 3.597 1.00 1.05 H new ATOM 0 HG3 LYS A 57 -6.746 2.522 5.156 1.00 1.05 H new ATOM 0 HD2 LYS A 57 -7.622 4.668 4.085 1.00 1.50 H new ATOM 0 HD3 LYS A 57 -7.093 4.051 2.533 1.00 1.50 H new ATOM 0 HE2 LYS A 57 -8.571 2.036 2.862 1.00 1.85 H new ATOM 0 HE3 LYS A 57 -9.136 2.721 4.373 1.00 1.85 H new ATOM 0 HZ1 LYS A 57 -10.642 3.218 2.568 1.00 1.89 H new ATOM 0 HZ2 LYS A 57 -9.951 4.651 3.162 1.00 1.89 H new ATOM 0 HZ3 LYS A 57 -9.404 3.987 1.698 1.00 1.89 H new ATOM 849 N GLU A 58 -4.831 1.237 6.593 1.00 0.73 N ATOM 850 CA GLU A 58 -5.188 0.520 7.830 1.00 0.76 C ATOM 851 C GLU A 58 -3.960 0.160 8.687 1.00 0.64 C ATOM 852 O GLU A 58 -4.043 0.179 9.919 1.00 0.70 O ATOM 853 CB GLU A 58 -6.029 -0.725 7.506 1.00 0.96 C ATOM 854 CG GLU A 58 -7.442 -0.332 7.040 1.00 1.23 C ATOM 855 CD GLU A 58 -8.352 -1.525 6.727 1.00 1.56 C ATOM 856 OE1 GLU A 58 -7.890 -2.692 6.640 1.00 1.86 O ATOM 857 OE2 GLU A 58 -9.584 -1.300 6.629 1.00 2.74 O ATOM 0 H GLU A 58 -4.939 0.673 5.750 1.00 0.73 H new ATOM 0 HA GLU A 58 -5.789 1.200 8.433 1.00 0.76 H new ATOM 0 HB2 GLU A 58 -5.536 -1.309 6.729 1.00 0.96 H new ATOM 0 HB3 GLU A 58 -6.097 -1.361 8.388 1.00 0.96 H new ATOM 0 HG2 GLU A 58 -7.912 0.277 7.813 1.00 1.23 H new ATOM 0 HG3 GLU A 58 -7.359 0.291 6.150 1.00 1.23 H new ATOM 864 N SER A 59 -2.795 -0.068 8.073 1.00 0.58 N ATOM 865 CA SER A 59 -1.527 -0.210 8.796 1.00 0.64 C ATOM 866 C SER A 59 -1.111 1.122 9.421 1.00 0.72 C ATOM 867 O SER A 59 -0.791 1.166 10.605 1.00 0.83 O ATOM 868 CB SER A 59 -0.437 -0.756 7.870 1.00 0.79 C ATOM 869 OG SER A 59 0.694 -1.147 8.623 1.00 1.34 O ATOM 0 H SER A 59 -2.704 -0.159 7.061 1.00 0.58 H new ATOM 0 HA SER A 59 -1.667 -0.927 9.605 1.00 0.64 H new ATOM 0 HB2 SER A 59 -0.820 -1.607 7.308 1.00 0.79 H new ATOM 0 HB3 SER A 59 -0.153 0.005 7.143 1.00 0.79 H new ATOM 0 HG SER A 59 1.384 -1.496 8.020 1.00 1.34 H new ATOM 875 N MET A 60 -1.228 2.244 8.702 1.00 0.79 N ATOM 876 CA MET A 60 -1.002 3.567 9.308 1.00 0.95 C ATOM 877 C MET A 60 -2.068 3.941 10.358 1.00 0.99 C ATOM 878 O MET A 60 -1.754 4.674 11.299 1.00 1.13 O ATOM 879 CB MET A 60 -0.846 4.657 8.241 1.00 1.07 C ATOM 880 CG MET A 60 0.280 4.427 7.224 1.00 1.69 C ATOM 881 SD MET A 60 1.822 3.682 7.833 1.00 1.72 S ATOM 882 CE MET A 60 2.610 3.349 6.234 1.00 2.23 C ATOM 0 H MET A 60 -1.474 2.267 7.712 1.00 0.79 H new ATOM 0 HA MET A 60 -0.059 3.497 9.850 1.00 0.95 H new ATOM 0 HB2 MET A 60 -1.788 4.749 7.700 1.00 1.07 H new ATOM 0 HB3 MET A 60 -0.671 5.609 8.742 1.00 1.07 H new ATOM 0 HG2 MET A 60 -0.110 3.791 6.429 1.00 1.69 H new ATOM 0 HG3 MET A 60 0.526 5.388 6.772 1.00 1.69 H new ATOM 0 HE1 MET A 60 3.583 2.885 6.397 1.00 2.23 H new ATOM 0 HE2 MET A 60 1.980 2.677 5.651 1.00 2.23 H new ATOM 0 HE3 MET A 60 2.741 4.285 5.691 1.00 2.23 H new ATOM 892 N ARG A 61 -3.290 3.384 10.285 1.00 0.92 N ATOM 893 CA ARG A 61 -4.278 3.435 11.387 1.00 1.03 C ATOM 894 C ARG A 61 -3.804 2.658 12.616 1.00 1.03 C ATOM 895 O ARG A 61 -3.974 3.139 13.733 1.00 1.19 O ATOM 896 CB ARG A 61 -5.629 2.888 10.904 1.00 1.01 C ATOM 897 CG ARG A 61 -6.787 3.366 11.786 1.00 1.21 C ATOM 898 CD ARG A 61 -8.107 2.728 11.339 1.00 1.85 C ATOM 899 NE ARG A 61 -9.249 3.606 11.627 1.00 2.97 N ATOM 900 CZ ARG A 61 -10.473 3.493 11.079 1.00 4.40 C ATOM 901 NH1 ARG A 61 -10.787 2.480 10.257 1.00 5.21 N ATOM 902 NH2 ARG A 61 -11.400 4.418 11.361 1.00 5.80 N ATOM 0 H ARG A 61 -3.624 2.884 9.461 1.00 0.92 H new ATOM 0 HA ARG A 61 -4.391 4.478 11.683 1.00 1.03 H new ATOM 0 HB2 ARG A 61 -5.802 3.204 9.875 1.00 1.01 H new ATOM 0 HB3 ARG A 61 -5.600 1.798 10.902 1.00 1.01 H new ATOM 0 HG2 ARG A 61 -6.588 3.110 12.827 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -6.866 4.452 11.734 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -8.068 2.517 10.270 1.00 1.85 H new ATOM 0 HD3 ARG A 61 -8.242 1.773 11.847 1.00 1.85 H new ATOM 0 HE ARG A 61 -9.103 4.362 12.296 1.00 2.97 H new ATOM 0 HH11 ARG A 61 -10.090 1.770 10.033 1.00 5.21 H new ATOM 0 HH12 ARG A 61 -11.723 2.420 9.856 1.00 5.21 H new ATOM 0 HH21 ARG A 61 -11.173 5.194 11.983 1.00 5.80 H new ATOM 0 HH22 ARG A 61 -12.332 4.346 10.954 1.00 5.80 H new ATOM 916 N ALA A 62 -3.111 1.535 12.419 1.00 0.93 N ATOM 917 CA ALA A 62 -2.424 0.823 13.499 1.00 1.03 C ATOM 918 C ALA A 62 -1.207 1.577 14.086 1.00 1.22 C ATOM 919 O ALA A 62 -0.775 1.242 15.196 1.00 1.37 O ATOM 920 CB ALA A 62 -2.088 -0.607 13.054 1.00 1.03 C ATOM 0 H ALA A 62 -3.010 1.093 11.505 1.00 0.93 H new ATOM 0 HA ALA A 62 -3.118 0.769 14.338 1.00 1.03 H new ATOM 0 HB1 ALA A 62 -1.577 -1.129 13.863 1.00 1.03 H new ATOM 0 HB2 ALA A 62 -3.008 -1.136 12.804 1.00 1.03 H new ATOM 0 HB3 ALA A 62 -1.440 -0.573 12.178 1.00 1.03 H new ATOM 926 N LEU A 63 -0.695 2.630 13.421 1.00 1.27 N ATOM 927 CA LEU A 63 0.240 3.595 14.039 1.00 1.46 C ATOM 928 C LEU A 63 -0.479 4.840 14.604 1.00 1.61 C ATOM 929 O LEU A 63 0.122 5.639 15.330 1.00 1.81 O ATOM 930 CB LEU A 63 1.354 3.997 13.051 1.00 1.56 C ATOM 931 CG LEU A 63 2.445 2.960 12.719 1.00 1.63 C ATOM 932 CD1 LEU A 63 3.016 2.273 13.959 1.00 1.97 C ATOM 933 CD2 LEU A 63 1.980 1.870 11.762 1.00 1.50 C ATOM 0 H LEU A 63 -0.915 2.837 12.447 1.00 1.27 H new ATOM 0 HA LEU A 63 0.700 3.088 14.887 1.00 1.46 H new ATOM 0 HB2 LEU A 63 0.878 4.291 12.115 1.00 1.56 H new ATOM 0 HB3 LEU A 63 1.848 4.883 13.449 1.00 1.56 H new ATOM 0 HG LEU A 63 3.219 3.556 12.236 1.00 1.63 H new ATOM 0 HD11 LEU A 63 3.779 1.555 13.658 1.00 1.97 H new ATOM 0 HD12 LEU A 63 3.460 3.020 14.617 1.00 1.97 H new ATOM 0 HD13 LEU A 63 2.217 1.753 14.488 1.00 1.97 H new ATOM 0 HD21 LEU A 63 2.800 1.177 11.574 1.00 1.50 H new ATOM 0 HD22 LEU A 63 1.143 1.330 12.204 1.00 1.50 H new ATOM 0 HD23 LEU A 63 1.664 2.322 10.822 1.00 1.50 H new