USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=5 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= -0.662 K(o=-0.71,f=-1.8) USER MOD Set 1.3: A 60 MET CE :methyl -179:sc= -0.0524 (180deg=-0.0605) 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= 1 K(o=1,f=-3.4!) 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 7.131 0.148 6.912 1.00 0.89 N ATOM 432 CA PRO A 31 7.883 0.457 5.692 1.00 0.91 C ATOM 433 C PRO A 31 7.760 -0.597 4.582 1.00 0.73 C ATOM 434 O PRO A 31 7.793 -0.231 3.404 1.00 0.77 O ATOM 435 CB PRO A 31 9.341 0.639 6.140 1.00 1.11 C ATOM 436 CG PRO A 31 9.421 -0.123 7.461 1.00 1.08 C ATOM 437 CD PRO A 31 8.040 0.130 8.053 1.00 1.00 C ATOM 0 HA PRO A 31 7.472 1.355 5.230 1.00 0.91 H new ATOM 0 HB2 PRO A 31 10.037 0.236 5.405 1.00 1.11 H new ATOM 0 HB3 PRO A 31 9.589 1.692 6.271 1.00 1.11 H new ATOM 0 HG2 PRO A 31 9.612 -1.185 7.309 1.00 1.08 H new ATOM 0 HG3 PRO A 31 10.216 0.255 8.103 1.00 1.08 H new ATOM 0 HD2 PRO A 31 7.766 -0.652 8.762 1.00 1.00 H new ATOM 0 HD3 PRO A 31 8.011 1.076 8.594 1.00 1.00 H new ATOM 445 N GLU A 32 7.555 -1.878 4.906 1.00 0.64 N ATOM 446 CA GLU A 32 7.369 -2.912 3.878 1.00 0.59 C ATOM 447 C GLU A 32 6.053 -2.747 3.126 1.00 0.55 C ATOM 448 O GLU A 32 6.039 -2.953 1.910 1.00 0.50 O ATOM 449 CB GLU A 32 7.442 -4.331 4.462 1.00 0.78 C ATOM 450 CG GLU A 32 8.806 -4.656 5.066 1.00 2.01 C ATOM 451 CD GLU A 32 9.946 -4.480 4.057 1.00 3.64 C ATOM 452 OE1 GLU A 32 9.802 -4.931 2.890 1.00 5.01 O ATOM 453 OE2 GLU A 32 10.983 -3.874 4.424 1.00 4.46 O ATOM 0 H GLU A 32 7.514 -2.224 5.865 1.00 0.64 H new ATOM 0 HA GLU A 32 8.193 -2.778 3.177 1.00 0.59 H new ATOM 0 HB2 GLU A 32 6.675 -4.443 5.228 1.00 0.78 H new ATOM 0 HB3 GLU A 32 7.216 -5.053 3.677 1.00 0.78 H new ATOM 0 HG2 GLU A 32 8.983 -4.011 5.927 1.00 2.01 H new ATOM 0 HG3 GLU A 32 8.803 -5.683 5.432 1.00 2.01 H new ATOM 460 N THR A 33 4.976 -2.316 3.802 1.00 0.65 N ATOM 461 CA THR A 33 3.710 -2.019 3.114 1.00 0.64 C ATOM 462 C THR A 33 3.838 -0.793 2.207 1.00 0.60 C ATOM 463 O THR A 33 3.290 -0.787 1.109 1.00 0.54 O ATOM 464 CB THR A 33 2.505 -1.820 4.052 1.00 0.78 C ATOM 465 OG1 THR A 33 2.600 -0.627 4.796 1.00 0.83 O ATOM 466 CG2 THR A 33 2.261 -2.977 5.016 1.00 0.80 C ATOM 0 H THR A 33 4.956 -2.167 4.811 1.00 0.65 H new ATOM 0 HA THR A 33 3.512 -2.912 2.521 1.00 0.64 H new ATOM 0 HB THR A 33 1.654 -1.769 3.373 1.00 0.78 H new ATOM 0 HG1 THR A 33 1.815 -0.540 5.376 1.00 0.83 H new ATOM 0 HG21 THR A 33 1.395 -2.755 5.639 1.00 0.80 H new ATOM 0 HG22 THR A 33 2.076 -3.890 4.450 1.00 0.80 H new ATOM 0 HG23 THR A 33 3.138 -3.114 5.649 1.00 0.80 H new ATOM 474 N LYS A 34 4.612 0.219 2.624 1.00 0.69 N ATOM 475 CA LYS A 34 4.930 1.427 1.839 1.00 0.75 C ATOM 476 C LYS A 34 5.691 1.077 0.554 1.00 0.63 C ATOM 477 O LYS A 34 5.236 1.433 -0.536 1.00 0.63 O ATOM 478 CB LYS A 34 5.658 2.425 2.768 1.00 1.01 C ATOM 479 CG LYS A 34 6.663 3.367 2.088 1.00 1.02 C ATOM 480 CD LYS A 34 7.256 4.348 3.114 1.00 1.85 C ATOM 481 CE LYS A 34 8.530 5.035 2.610 1.00 2.13 C ATOM 482 NZ LYS A 34 8.296 5.875 1.416 1.00 2.57 N ATOM 0 H LYS A 34 5.049 0.222 3.546 1.00 0.69 H new ATOM 0 HA LYS A 34 4.022 1.912 1.482 1.00 0.75 H new ATOM 0 HB2 LYS A 34 4.908 3.031 3.276 1.00 1.01 H new ATOM 0 HB3 LYS A 34 6.184 1.858 3.537 1.00 1.01 H new ATOM 0 HG2 LYS A 34 7.462 2.786 1.627 1.00 1.02 H new ATOM 0 HG3 LYS A 34 6.170 3.920 1.289 1.00 1.02 H new ATOM 0 HD2 LYS A 34 6.512 5.106 3.357 1.00 1.85 H new ATOM 0 HD3 LYS A 34 7.478 3.812 4.037 1.00 1.85 H new ATOM 0 HE2 LYS A 34 8.944 5.653 3.407 1.00 2.13 H new ATOM 0 HE3 LYS A 34 9.277 4.277 2.374 1.00 2.13 H new ATOM 0 HZ1 LYS A 34 9.191 6.314 1.120 1.00 2.57 H new ATOM 0 HZ2 LYS A 34 7.927 5.285 0.643 1.00 2.57 H new ATOM 0 HZ3 LYS A 34 7.605 6.618 1.644 1.00 2.57 H new ATOM 496 N LYS A 35 6.788 0.314 0.666 1.00 0.59 N ATOM 497 CA LYS A 35 7.541 -0.189 -0.497 1.00 0.56 C ATOM 498 C LYS A 35 6.645 -1.038 -1.413 1.00 0.44 C ATOM 499 O LYS A 35 6.595 -0.787 -2.612 1.00 0.55 O ATOM 500 CB LYS A 35 8.794 -0.973 -0.048 1.00 0.67 C ATOM 501 CG LYS A 35 10.090 -0.145 0.077 1.00 0.91 C ATOM 502 CD LYS A 35 10.299 0.567 1.424 1.00 1.32 C ATOM 503 CE LYS A 35 11.755 1.059 1.532 1.00 1.79 C ATOM 504 NZ LYS A 35 12.133 1.346 2.938 1.00 3.45 N ATOM 0 H LYS A 35 7.179 0.027 1.563 1.00 0.59 H new ATOM 0 HA LYS A 35 7.879 0.671 -1.076 1.00 0.56 H new ATOM 0 HB2 LYS A 35 8.585 -1.435 0.917 1.00 0.67 H new ATOM 0 HB3 LYS A 35 8.968 -1.782 -0.758 1.00 0.67 H new ATOM 0 HG2 LYS A 35 10.939 -0.805 -0.100 1.00 0.91 H new ATOM 0 HG3 LYS A 35 10.098 0.604 -0.714 1.00 0.91 H new ATOM 0 HD2 LYS A 35 9.613 1.410 1.511 1.00 1.32 H new ATOM 0 HD3 LYS A 35 10.073 -0.114 2.245 1.00 1.32 H new ATOM 0 HE2 LYS A 35 12.426 0.304 1.121 1.00 1.79 H new ATOM 0 HE3 LYS A 35 11.881 1.959 0.930 1.00 1.79 H new ATOM 0 HZ1 LYS A 35 13.119 1.675 2.972 1.00 3.45 H new ATOM 0 HZ2 LYS A 35 11.509 2.084 3.322 1.00 3.45 H new ATOM 0 HZ3 LYS A 35 12.037 0.481 3.507 1.00 3.45 H new ATOM 518 N ALA A 36 5.866 -1.970 -0.859 1.00 0.41 N ATOM 519 CA ALA A 36 4.981 -2.845 -1.640 1.00 0.41 C ATOM 520 C ALA A 36 3.841 -2.087 -2.356 1.00 0.35 C ATOM 521 O ALA A 36 3.513 -2.420 -3.499 1.00 0.34 O ATOM 522 CB ALA A 36 4.431 -3.939 -0.718 1.00 0.52 C ATOM 0 H ALA A 36 5.829 -2.141 0.146 1.00 0.41 H new ATOM 0 HA ALA A 36 5.572 -3.290 -2.440 1.00 0.41 H new ATOM 0 HB1 ALA A 36 3.772 -4.596 -1.286 1.00 0.52 H new ATOM 0 HB2 ALA A 36 5.258 -4.520 -0.309 1.00 0.52 H new ATOM 0 HB3 ALA A 36 3.872 -3.480 0.097 1.00 0.52 H new ATOM 528 N ARG A 37 3.274 -1.047 -1.722 1.00 0.41 N ATOM 529 CA ARG A 37 2.278 -0.132 -2.309 1.00 0.50 C ATOM 530 C ARG A 37 2.866 0.620 -3.500 1.00 0.49 C ATOM 531 O ARG A 37 2.307 0.560 -4.588 1.00 0.49 O ATOM 532 CB ARG A 37 1.760 0.835 -1.233 1.00 0.73 C ATOM 533 CG ARG A 37 0.679 1.788 -1.772 1.00 0.81 C ATOM 534 CD ARG A 37 0.162 2.762 -0.703 1.00 1.21 C ATOM 535 NE ARG A 37 1.246 3.486 -0.020 1.00 2.32 N ATOM 536 CZ ARG A 37 2.064 4.413 -0.553 1.00 2.72 C ATOM 537 NH1 ARG A 37 1.920 4.849 -1.813 1.00 2.87 N ATOM 538 NH2 ARG A 37 3.054 4.908 0.203 1.00 4.05 N ATOM 0 H ARG A 37 3.503 -0.812 -0.756 1.00 0.41 H new ATOM 0 HA ARG A 37 1.435 -0.716 -2.679 1.00 0.50 H new ATOM 0 HB2 ARG A 37 1.353 0.263 -0.400 1.00 0.73 H new ATOM 0 HB3 ARG A 37 2.593 1.419 -0.842 1.00 0.73 H new ATOM 0 HG2 ARG A 37 1.085 2.356 -2.609 1.00 0.81 H new ATOM 0 HG3 ARG A 37 -0.155 1.203 -2.159 1.00 0.81 H new ATOM 0 HD2 ARG A 37 -0.512 3.481 -1.169 1.00 1.21 H new ATOM 0 HD3 ARG A 37 -0.421 2.210 0.034 1.00 1.21 H new ATOM 0 HE ARG A 37 1.394 3.261 0.964 1.00 2.32 H new ATOM 0 HH11 ARG A 37 1.173 4.477 -2.399 1.00 2.87 H new ATOM 0 HH12 ARG A 37 2.558 5.553 -2.185 1.00 2.87 H new ATOM 0 HH21 ARG A 37 3.176 4.581 1.162 1.00 4.05 H new ATOM 0 HH22 ARG A 37 3.686 5.611 -0.180 1.00 4.05 H new ATOM 552 N ASP A 38 4.010 1.277 -3.320 1.00 0.56 N ATOM 553 CA ASP A 38 4.669 2.085 -4.349 1.00 0.75 C ATOM 554 C ASP A 38 5.191 1.212 -5.510 1.00 0.69 C ATOM 555 O ASP A 38 5.117 1.606 -6.676 1.00 0.77 O ATOM 556 CB ASP A 38 5.776 2.884 -3.649 1.00 1.09 C ATOM 557 CG ASP A 38 6.450 3.912 -4.554 1.00 1.84 C ATOM 558 OD1 ASP A 38 5.873 5.001 -4.787 1.00 3.14 O ATOM 559 OD2 ASP A 38 7.600 3.657 -4.982 1.00 2.84 O ATOM 0 H ASP A 38 4.518 1.263 -2.435 1.00 0.56 H new ATOM 0 HA ASP A 38 3.965 2.773 -4.818 1.00 0.75 H new ATOM 0 HB2 ASP A 38 5.353 3.395 -2.784 1.00 1.09 H new ATOM 0 HB3 ASP A 38 6.530 2.193 -3.273 1.00 1.09 H new ATOM 564 N ALA A 39 5.642 -0.013 -5.223 1.00 0.65 N ATOM 565 CA ALA A 39 5.980 -1.011 -6.236 1.00 0.74 C ATOM 566 C ALA A 39 4.740 -1.511 -7.002 1.00 0.63 C ATOM 567 O ALA A 39 4.788 -1.607 -8.224 1.00 0.78 O ATOM 568 CB ALA A 39 6.747 -2.149 -5.558 1.00 0.83 C ATOM 0 H ALA A 39 5.784 -0.341 -4.268 1.00 0.65 H new ATOM 0 HA ALA A 39 6.615 -0.554 -6.995 1.00 0.74 H new ATOM 0 HB1 ALA A 39 7.008 -2.904 -6.299 1.00 0.83 H new ATOM 0 HB2 ALA A 39 7.657 -1.755 -5.105 1.00 0.83 H new ATOM 0 HB3 ALA A 39 6.123 -2.599 -4.786 1.00 0.83 H new ATOM 574 N CYS A 40 3.599 -1.738 -6.338 1.00 0.44 N ATOM 575 CA CYS A 40 2.345 -2.091 -7.018 1.00 0.38 C ATOM 576 C CYS A 40 1.839 -0.937 -7.907 1.00 0.33 C ATOM 577 O CYS A 40 1.468 -1.149 -9.065 1.00 0.40 O ATOM 578 CB CYS A 40 1.304 -2.515 -5.967 1.00 0.36 C ATOM 579 SG CYS A 40 -0.216 -3.251 -6.634 1.00 0.45 S ATOM 0 H CYS A 40 3.518 -1.683 -5.323 1.00 0.44 H new ATOM 0 HA CYS A 40 2.523 -2.931 -7.689 1.00 0.38 H new ATOM 0 HB2 CYS A 40 1.768 -3.231 -5.289 1.00 0.36 H new ATOM 0 HB3 CYS A 40 1.035 -1.642 -5.373 1.00 0.36 H new ATOM 584 N ILE A 41 1.904 0.306 -7.411 1.00 0.34 N ATOM 585 CA ILE A 41 1.616 1.514 -8.200 1.00 0.48 C ATOM 586 C ILE A 41 2.560 1.635 -9.412 1.00 0.64 C ATOM 587 O ILE A 41 2.107 2.073 -10.474 1.00 0.75 O ATOM 588 CB ILE A 41 1.589 2.770 -7.285 1.00 0.62 C ATOM 589 CG1 ILE A 41 0.172 3.039 -6.726 1.00 0.67 C ATOM 590 CG2 ILE A 41 2.005 4.063 -8.011 1.00 0.85 C ATOM 591 CD1 ILE A 41 -0.396 1.973 -5.787 1.00 0.62 C ATOM 0 H ILE A 41 2.160 0.504 -6.444 1.00 0.34 H new ATOM 0 HA ILE A 41 0.617 1.431 -8.628 1.00 0.48 H new ATOM 0 HB ILE A 41 2.301 2.537 -6.493 1.00 0.62 H new ATOM 0 HG12 ILE A 41 0.188 3.991 -6.195 1.00 0.67 H new ATOM 0 HG13 ILE A 41 -0.512 3.155 -7.567 1.00 0.67 H new ATOM 0 HG21 ILE A 41 1.964 4.901 -7.315 1.00 0.85 H new ATOM 0 HG22 ILE A 41 3.021 3.956 -8.391 1.00 0.85 H new ATOM 0 HG23 ILE A 41 1.325 4.249 -8.842 1.00 0.85 H new ATOM 0 HD11 ILE A 41 -1.392 2.270 -5.460 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.456 1.020 -6.312 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.255 1.869 -4.919 1.00 0.62 H new ATOM 603 N ILE A 42 3.820 1.180 -9.323 1.00 0.68 N ATOM 604 CA ILE A 42 4.691 1.067 -10.516 1.00 0.86 C ATOM 605 C ILE A 42 4.302 -0.105 -11.443 1.00 0.84 C ATOM 606 O ILE A 42 4.219 0.090 -12.661 1.00 1.01 O ATOM 607 CB ILE A 42 6.187 1.057 -10.114 1.00 1.05 C ATOM 608 CG1 ILE A 42 6.661 2.446 -9.622 1.00 1.16 C ATOM 609 CG2 ILE A 42 7.114 0.573 -11.247 1.00 1.25 C ATOM 610 CD1 ILE A 42 6.611 3.600 -10.634 1.00 2.87 C ATOM 0 H ILE A 42 4.259 0.886 -8.451 1.00 0.68 H new ATOM 0 HA ILE A 42 4.528 1.961 -11.118 1.00 0.86 H new ATOM 0 HB ILE A 42 6.258 0.342 -9.294 1.00 1.05 H new ATOM 0 HG12 ILE A 42 6.055 2.725 -8.760 1.00 1.16 H new ATOM 0 HG13 ILE A 42 7.688 2.348 -9.271 1.00 1.16 H new ATOM 0 HG21 ILE A 42 8.148 0.589 -10.903 1.00 1.25 H new ATOM 0 HG22 ILE A 42 6.842 -0.444 -11.531 1.00 1.25 H new ATOM 0 HG23 ILE A 42 7.008 1.231 -12.110 1.00 1.25 H new ATOM 0 HD11 ILE A 42 6.970 4.514 -10.161 1.00 2.87 H new ATOM 0 HD12 ILE A 42 7.243 3.362 -11.489 1.00 2.87 H new ATOM 0 HD13 ILE A 42 5.584 3.744 -10.971 1.00 2.87 H new ATOM 622 N GLU A 43 4.004 -1.297 -10.925 1.00 0.74 N ATOM 623 CA GLU A 43 3.776 -2.503 -11.742 1.00 0.85 C ATOM 624 C GLU A 43 2.387 -2.603 -12.404 1.00 0.78 C ATOM 625 O GLU A 43 2.285 -3.137 -13.517 1.00 1.04 O ATOM 626 CB GLU A 43 4.042 -3.764 -10.903 1.00 1.02 C ATOM 627 CG GLU A 43 5.537 -3.999 -10.634 1.00 1.62 C ATOM 628 CD GLU A 43 5.840 -5.477 -10.362 1.00 2.09 C ATOM 629 OE1 GLU A 43 5.157 -6.113 -9.520 1.00 2.96 O ATOM 630 OE2 GLU A 43 6.742 -6.042 -11.033 1.00 2.96 O ATOM 0 H GLU A 43 3.912 -1.460 -9.922 1.00 0.74 H new ATOM 0 HA GLU A 43 4.482 -2.421 -12.568 1.00 0.85 H new ATOM 0 HB2 GLU A 43 3.516 -3.679 -9.952 1.00 1.02 H new ATOM 0 HB3 GLU A 43 3.630 -4.631 -11.419 1.00 1.02 H new ATOM 0 HG2 GLU A 43 6.118 -3.660 -11.492 1.00 1.62 H new ATOM 0 HG3 GLU A 43 5.851 -3.400 -9.779 1.00 1.62 H new ATOM 637 N LYS A 44 1.323 -2.114 -11.752 1.00 0.56 N ATOM 638 CA LYS A 44 -0.054 -2.140 -12.293 1.00 0.65 C ATOM 639 C LYS A 44 -0.933 -0.919 -12.015 1.00 0.59 C ATOM 640 O LYS A 44 -1.958 -0.773 -12.681 1.00 0.88 O ATOM 641 CB LYS A 44 -0.779 -3.442 -11.908 1.00 1.11 C ATOM 642 CG LYS A 44 -0.811 -3.782 -10.406 1.00 1.30 C ATOM 643 CD LYS A 44 -1.342 -5.203 -10.146 1.00 1.07 C ATOM 644 CE LYS A 44 -0.321 -6.268 -10.579 1.00 1.81 C ATOM 645 NZ LYS A 44 -0.804 -7.650 -10.355 1.00 2.38 N ATOM 0 H LYS A 44 1.388 -1.686 -10.829 1.00 0.56 H new ATOM 0 HA LYS A 44 0.101 -2.099 -13.371 1.00 0.65 H new ATOM 0 HB2 LYS A 44 -1.806 -3.382 -12.268 1.00 1.11 H new ATOM 0 HB3 LYS A 44 -0.304 -4.268 -12.437 1.00 1.11 H new ATOM 0 HG2 LYS A 44 0.193 -3.689 -9.992 1.00 1.30 H new ATOM 0 HG3 LYS A 44 -1.439 -3.060 -9.884 1.00 1.30 H new ATOM 0 HD2 LYS A 44 -1.567 -5.321 -9.086 1.00 1.07 H new ATOM 0 HD3 LYS A 44 -2.276 -5.350 -10.688 1.00 1.07 H new ATOM 0 HE2 LYS A 44 -0.090 -6.135 -11.636 1.00 1.81 H new ATOM 0 HE3 LYS A 44 0.608 -6.119 -10.029 1.00 1.81 H new ATOM 0 HZ1 LYS A 44 -0.077 -8.326 -10.664 1.00 2.38 H new ATOM 0 HZ2 LYS A 44 -0.999 -7.790 -9.343 1.00 2.38 H new ATOM 0 HZ3 LYS A 44 -1.676 -7.806 -10.900 1.00 2.38 H new ATOM 659 N GLY A 45 -0.543 -0.022 -11.110 1.00 0.52 N ATOM 660 CA GLY A 45 -1.252 1.249 -10.927 1.00 0.64 C ATOM 661 C GLY A 45 -2.358 1.227 -9.867 1.00 0.70 C ATOM 662 O GLY A 45 -2.841 0.172 -9.462 1.00 0.79 O ATOM 0 H GLY A 45 0.258 -0.149 -10.492 1.00 0.52 H new ATOM 0 HA2 GLY A 45 -0.527 2.017 -10.658 1.00 0.64 H new ATOM 0 HA3 GLY A 45 -1.689 1.544 -11.881 1.00 0.64 H new ATOM 666 N GLU A 46 -2.762 2.417 -9.413 1.00 0.82 N ATOM 667 CA GLU A 46 -3.630 2.621 -8.236 1.00 0.97 C ATOM 668 C GLU A 46 -4.937 1.812 -8.293 1.00 1.00 C ATOM 669 O GLU A 46 -5.330 1.171 -7.318 1.00 1.25 O ATOM 670 CB GLU A 46 -4.002 4.109 -8.115 1.00 1.20 C ATOM 671 CG GLU A 46 -2.805 5.058 -7.980 1.00 1.38 C ATOM 672 CD GLU A 46 -3.293 6.509 -7.965 1.00 2.11 C ATOM 673 OE1 GLU A 46 -3.512 7.084 -9.058 1.00 3.19 O ATOM 674 OE2 GLU A 46 -3.527 7.070 -6.866 1.00 2.75 O ATOM 0 H GLU A 46 -2.490 3.292 -9.862 1.00 0.82 H new ATOM 0 HA GLU A 46 -3.056 2.276 -7.376 1.00 0.97 H new ATOM 0 HB2 GLU A 46 -4.580 4.398 -8.993 1.00 1.20 H new ATOM 0 HB3 GLU A 46 -4.651 4.238 -7.249 1.00 1.20 H new ATOM 0 HG2 GLU A 46 -2.257 4.839 -7.063 1.00 1.38 H new ATOM 0 HG3 GLU A 46 -2.113 4.906 -8.809 1.00 1.38 H new ATOM 681 N GLU A 47 -5.590 1.801 -9.457 1.00 0.89 N ATOM 682 CA GLU A 47 -6.874 1.123 -9.695 1.00 1.01 C ATOM 683 C GLU A 47 -6.800 -0.418 -9.676 1.00 0.98 C ATOM 684 O GLU A 47 -7.839 -1.080 -9.683 1.00 1.60 O ATOM 685 CB GLU A 47 -7.461 1.642 -11.017 1.00 1.17 C ATOM 686 CG GLU A 47 -6.643 1.198 -12.238 1.00 2.02 C ATOM 687 CD GLU A 47 -7.085 1.947 -13.492 1.00 2.62 C ATOM 688 OE1 GLU A 47 -6.584 3.076 -13.714 1.00 2.99 O ATOM 689 OE2 GLU A 47 -7.962 1.436 -14.234 1.00 3.77 O ATOM 0 H GLU A 47 -5.233 2.276 -10.286 1.00 0.89 H new ATOM 0 HA GLU A 47 -7.530 1.367 -8.859 1.00 1.01 H new ATOM 0 HB2 GLU A 47 -8.486 1.285 -11.121 1.00 1.17 H new ATOM 0 HB3 GLU A 47 -7.504 2.731 -10.989 1.00 1.17 H new ATOM 0 HG2 GLU A 47 -5.584 1.379 -12.056 1.00 2.02 H new ATOM 0 HG3 GLU A 47 -6.762 0.125 -12.390 1.00 2.02 H new ATOM 696 N HIS A 48 -5.592 -0.990 -9.638 1.00 0.71 N ATOM 697 CA HIS A 48 -5.330 -2.432 -9.568 1.00 0.72 C ATOM 698 C HIS A 48 -4.641 -2.849 -8.246 1.00 0.63 C ATOM 699 O HIS A 48 -4.292 -4.025 -8.083 1.00 0.78 O ATOM 700 CB HIS A 48 -4.524 -2.851 -10.811 1.00 0.79 C ATOM 701 CG HIS A 48 -5.151 -2.479 -12.139 1.00 1.04 C ATOM 702 ND1 HIS A 48 -4.595 -1.639 -13.077 1.00 1.59 N ATOM 703 CD2 HIS A 48 -6.350 -2.905 -12.648 1.00 1.63 C ATOM 704 CE1 HIS A 48 -5.436 -1.550 -14.119 1.00 1.63 C ATOM 705 NE2 HIS A 48 -6.533 -2.299 -13.905 1.00 1.67 N ATOM 0 H HIS A 48 -4.734 -0.438 -9.656 1.00 0.71 H new ATOM 0 HA HIS A 48 -6.282 -2.963 -9.567 1.00 0.72 H new ATOM 0 HB2 HIS A 48 -3.535 -2.396 -10.754 1.00 0.79 H new ATOM 0 HB3 HIS A 48 -4.380 -3.931 -10.785 1.00 0.79 H new ATOM 0 HD1 HIS A 48 -3.696 -1.164 -12.994 1.00 1.59 H new ATOM 0 HD2 HIS A 48 -7.036 -3.587 -12.168 1.00 1.63 H new ATOM 0 HE1 HIS A 48 -5.257 -0.960 -15.006 1.00 1.63 H new ATOM 713 N CYS A 49 -4.459 -1.910 -7.302 1.00 0.52 N ATOM 714 CA CYS A 49 -3.730 -2.074 -6.032 1.00 0.46 C ATOM 715 C CYS A 49 -4.570 -1.750 -4.776 1.00 0.45 C ATOM 716 O CYS A 49 -4.011 -1.507 -3.704 1.00 0.46 O ATOM 717 CB CYS A 49 -2.452 -1.222 -6.088 1.00 0.43 C ATOM 718 SG CYS A 49 -1.282 -1.688 -7.388 1.00 0.38 S ATOM 0 H CYS A 49 -4.835 -0.968 -7.409 1.00 0.52 H new ATOM 0 HA CYS A 49 -3.480 -3.130 -5.929 1.00 0.46 H new ATOM 0 HB2 CYS A 49 -2.734 -0.179 -6.230 1.00 0.43 H new ATOM 0 HB3 CYS A 49 -1.947 -1.287 -5.124 1.00 0.43 H new ATOM 723 N GLY A 50 -5.904 -1.724 -4.886 1.00 0.49 N ATOM 724 CA GLY A 50 -6.817 -1.279 -3.821 1.00 0.51 C ATOM 725 C GLY A 50 -6.661 -2.027 -2.494 1.00 0.42 C ATOM 726 O GLY A 50 -6.632 -1.396 -1.440 1.00 0.51 O ATOM 0 H GLY A 50 -6.390 -2.017 -5.733 1.00 0.49 H new ATOM 0 HA2 GLY A 50 -6.657 -0.215 -3.644 1.00 0.51 H new ATOM 0 HA3 GLY A 50 -7.844 -1.394 -4.169 1.00 0.51 H new ATOM 730 N HIS A 51 -6.461 -3.346 -2.525 1.00 0.40 N ATOM 731 CA HIS A 51 -6.253 -4.159 -1.320 1.00 0.43 C ATOM 732 C HIS A 51 -4.955 -3.796 -0.571 1.00 0.41 C ATOM 733 O HIS A 51 -4.949 -3.782 0.663 1.00 0.48 O ATOM 734 CB HIS A 51 -6.279 -5.634 -1.736 1.00 0.64 C ATOM 735 CG HIS A 51 -6.250 -6.620 -0.599 1.00 1.85 C ATOM 736 ND1 HIS A 51 -7.344 -7.133 0.057 1.00 2.58 N ATOM 737 CD2 HIS A 51 -5.151 -7.286 -0.131 1.00 3.63 C ATOM 738 CE1 HIS A 51 -6.922 -8.088 0.897 1.00 4.02 C ATOM 739 NE2 HIS A 51 -5.588 -8.233 0.804 1.00 4.79 N ATOM 0 H HIS A 51 -6.438 -3.885 -3.390 1.00 0.40 H new ATOM 0 HA HIS A 51 -7.054 -3.956 -0.609 1.00 0.43 H new ATOM 0 HB2 HIS A 51 -7.177 -5.812 -2.328 1.00 0.64 H new ATOM 0 HB3 HIS A 51 -5.425 -5.827 -2.385 1.00 0.64 H new ATOM 0 HD2 HIS A 51 -4.128 -7.113 -0.429 1.00 3.63 H new ATOM 0 HE1 HIS A 51 -7.561 -8.659 1.554 1.00 4.02 H new ATOM 0 HE2 HIS A 51 -5.009 -8.901 1.314 1.00 4.79 H new ATOM 747 N LEU A 52 -3.879 -3.445 -1.295 1.00 0.47 N ATOM 748 CA LEU A 52 -2.621 -2.940 -0.731 1.00 0.53 C ATOM 749 C LEU A 52 -2.778 -1.521 -0.165 1.00 0.46 C ATOM 750 O LEU A 52 -2.253 -1.217 0.906 1.00 0.47 O ATOM 751 CB LEU A 52 -1.519 -2.960 -1.819 1.00 0.72 C ATOM 752 CG LEU A 52 -0.130 -3.453 -1.365 1.00 0.78 C ATOM 753 CD1 LEU A 52 0.369 -2.753 -0.103 1.00 0.85 C ATOM 754 CD2 LEU A 52 -0.120 -4.963 -1.119 1.00 1.16 C ATOM 0 H LEU A 52 -3.862 -3.507 -2.313 1.00 0.47 H new ATOM 0 HA LEU A 52 -2.336 -3.592 0.095 1.00 0.53 H new ATOM 0 HB2 LEU A 52 -1.857 -3.593 -2.639 1.00 0.72 H new ATOM 0 HB3 LEU A 52 -1.412 -1.951 -2.218 1.00 0.72 H new ATOM 0 HG LEU A 52 0.542 -3.205 -2.186 1.00 0.78 H new ATOM 0 HD11 LEU A 52 1.351 -3.143 0.166 1.00 0.85 H new ATOM 0 HD12 LEU A 52 0.442 -1.681 -0.286 1.00 0.85 H new ATOM 0 HD13 LEU A 52 -0.329 -2.934 0.714 1.00 0.85 H new ATOM 0 HD21 LEU A 52 0.875 -5.273 -0.801 1.00 1.16 H new ATOM 0 HD22 LEU A 52 -0.843 -5.210 -0.342 1.00 1.16 H new ATOM 0 HD23 LEU A 52 -0.385 -5.483 -2.039 1.00 1.16 H new ATOM 766 N ILE A 53 -3.519 -0.653 -0.860 1.00 0.47 N ATOM 767 CA ILE A 53 -3.807 0.717 -0.409 1.00 0.58 C ATOM 768 C ILE A 53 -4.653 0.683 0.875 1.00 0.52 C ATOM 769 O ILE A 53 -4.345 1.393 1.835 1.00 0.62 O ATOM 770 CB ILE A 53 -4.462 1.528 -1.547 1.00 0.76 C ATOM 771 CG1 ILE A 53 -3.488 1.674 -2.739 1.00 0.92 C ATOM 772 CG2 ILE A 53 -4.872 2.928 -1.059 1.00 1.09 C ATOM 773 CD1 ILE A 53 -4.233 2.028 -4.026 1.00 0.91 C ATOM 0 H ILE A 53 -3.941 -0.881 -1.760 1.00 0.47 H new ATOM 0 HA ILE A 53 -2.877 1.228 -0.159 1.00 0.58 H new ATOM 0 HB ILE A 53 -5.352 0.987 -1.868 1.00 0.76 H new ATOM 0 HG12 ILE A 53 -2.753 2.448 -2.518 1.00 0.92 H new ATOM 0 HG13 ILE A 53 -2.939 0.743 -2.879 1.00 0.92 H new ATOM 0 HG21 ILE A 53 -5.331 3.479 -1.880 1.00 1.09 H new ATOM 0 HG22 ILE A 53 -5.586 2.833 -0.241 1.00 1.09 H new ATOM 0 HG23 ILE A 53 -3.990 3.465 -0.710 1.00 1.09 H new ATOM 0 HD11 ILE A 53 -3.520 2.123 -4.845 1.00 0.91 H new ATOM 0 HD12 ILE A 53 -4.950 1.241 -4.259 1.00 0.91 H new ATOM 0 HD13 ILE A 53 -4.761 2.972 -3.893 1.00 0.91 H new ATOM 785 N GLU A 54 -5.649 -0.207 0.934 1.00 0.48 N ATOM 786 CA GLU A 54 -6.443 -0.495 2.139 1.00 0.57 C ATOM 787 C GLU A 54 -5.553 -1.029 3.272 1.00 0.49 C ATOM 788 O GLU A 54 -5.628 -0.551 4.407 1.00 0.55 O ATOM 789 CB GLU A 54 -7.572 -1.495 1.821 1.00 0.69 C ATOM 790 CG GLU A 54 -8.491 -1.732 3.036 1.00 0.85 C ATOM 791 CD GLU A 54 -9.510 -2.858 2.819 1.00 1.05 C ATOM 792 OE1 GLU A 54 -9.116 -3.954 2.349 1.00 1.84 O ATOM 793 OE2 GLU A 54 -10.699 -2.688 3.194 1.00 2.16 O ATOM 0 H GLU A 54 -5.934 -0.762 0.127 1.00 0.48 H new ATOM 0 HA GLU A 54 -6.894 0.439 2.475 1.00 0.57 H new ATOM 0 HB2 GLU A 54 -8.164 -1.120 0.986 1.00 0.69 H new ATOM 0 HB3 GLU A 54 -7.138 -2.443 1.504 1.00 0.69 H new ATOM 0 HG2 GLU A 54 -7.878 -1.970 3.905 1.00 0.85 H new ATOM 0 HG3 GLU A 54 -9.024 -0.809 3.265 1.00 0.85 H new ATOM 800 N ALA A 55 -4.663 -1.979 2.966 1.00 0.41 N ATOM 801 CA ALA A 55 -3.753 -2.561 3.950 1.00 0.44 C ATOM 802 C ALA A 55 -2.836 -1.502 4.566 1.00 0.44 C ATOM 803 O ALA A 55 -2.686 -1.469 5.789 1.00 0.53 O ATOM 804 CB ALA A 55 -2.953 -3.705 3.316 1.00 0.52 C ATOM 0 H ALA A 55 -4.556 -2.364 2.028 1.00 0.41 H new ATOM 0 HA ALA A 55 -4.347 -2.972 4.766 1.00 0.44 H new ATOM 0 HB1 ALA A 55 -2.278 -4.132 4.058 1.00 0.52 H new ATOM 0 HB2 ALA A 55 -3.638 -4.476 2.963 1.00 0.52 H new ATOM 0 HB3 ALA A 55 -2.374 -3.322 2.476 1.00 0.52 H new ATOM 810 N HIS A 56 -2.296 -0.612 3.731 1.00 0.47 N ATOM 811 CA HIS A 56 -1.449 0.511 4.121 1.00 0.57 C ATOM 812 C HIS A 56 -2.200 1.526 5.001 1.00 0.56 C ATOM 813 O HIS A 56 -1.670 1.931 6.034 1.00 0.60 O ATOM 814 CB HIS A 56 -0.899 1.141 2.834 1.00 0.64 C ATOM 815 CG HIS A 56 0.112 2.235 3.047 1.00 1.07 C ATOM 816 ND1 HIS A 56 -0.141 3.586 3.087 1.00 1.56 N ATOM 817 CD2 HIS A 56 1.470 2.082 3.124 1.00 1.92 C ATOM 818 CE1 HIS A 56 1.027 4.232 3.210 1.00 2.36 C ATOM 819 NE2 HIS A 56 2.048 3.357 3.187 1.00 2.62 N ATOM 0 H HIS A 56 -2.445 -0.658 2.723 1.00 0.47 H new ATOM 0 HA HIS A 56 -0.624 0.162 4.742 1.00 0.57 H new ATOM 0 HB2 HIS A 56 -0.443 0.357 2.229 1.00 0.64 H new ATOM 0 HB3 HIS A 56 -1.733 1.543 2.259 1.00 0.64 H new ATOM 0 HD1 HIS A 56 -1.061 4.022 3.032 1.00 1.56 H new ATOM 0 HD2 HIS A 56 2.003 1.143 3.134 1.00 1.92 H new ATOM 0 HE1 HIS A 56 1.133 5.302 3.313 1.00 2.36 H new ATOM 827 N LYS A 57 -3.447 1.900 4.672 1.00 0.57 N ATOM 828 CA LYS A 57 -4.211 2.879 5.478 1.00 0.69 C ATOM 829 C LYS A 57 -4.764 2.316 6.790 1.00 0.64 C ATOM 830 O LYS A 57 -4.733 3.015 7.798 1.00 0.71 O ATOM 831 CB LYS A 57 -5.270 3.582 4.619 1.00 0.89 C ATOM 832 CG LYS A 57 -6.421 2.692 4.138 1.00 0.93 C ATOM 833 CD LYS A 57 -7.385 3.397 3.167 1.00 1.43 C ATOM 834 CE LYS A 57 -6.661 4.092 2.005 1.00 2.90 C ATOM 835 NZ LYS A 57 -7.594 4.502 0.931 1.00 3.19 N ATOM 0 H LYS A 57 -3.950 1.544 3.859 1.00 0.57 H new ATOM 0 HA LYS A 57 -3.500 3.637 5.807 1.00 0.69 H new ATOM 0 HB2 LYS A 57 -5.688 4.410 5.192 1.00 0.89 H new ATOM 0 HB3 LYS A 57 -4.778 4.014 3.747 1.00 0.89 H new ATOM 0 HG2 LYS A 57 -6.007 1.811 3.649 1.00 0.93 H new ATOM 0 HG3 LYS A 57 -6.983 2.341 5.003 1.00 0.93 H new ATOM 0 HD2 LYS A 57 -8.087 2.666 2.766 1.00 1.43 H new ATOM 0 HD3 LYS A 57 -7.971 4.134 3.716 1.00 1.43 H new ATOM 0 HE2 LYS A 57 -6.133 4.969 2.380 1.00 2.90 H new ATOM 0 HE3 LYS A 57 -5.909 3.419 1.593 1.00 2.90 H new ATOM 0 HZ1 LYS A 57 -7.062 4.967 0.168 1.00 3.19 H new ATOM 0 HZ2 LYS A 57 -8.079 3.663 0.554 1.00 3.19 H new ATOM 0 HZ3 LYS A 57 -8.297 5.165 1.316 1.00 3.19 H new ATOM 849 N GLU A 58 -5.175 1.049 6.820 1.00 0.61 N ATOM 850 CA GLU A 58 -5.521 0.336 8.071 1.00 0.71 C ATOM 851 C GLU A 58 -4.284 0.155 8.977 1.00 0.68 C ATOM 852 O GLU A 58 -4.332 0.419 10.186 1.00 0.79 O ATOM 853 CB GLU A 58 -6.159 -1.032 7.756 1.00 0.83 C ATOM 854 CG GLU A 58 -7.581 -0.896 7.186 1.00 0.96 C ATOM 855 CD GLU A 58 -8.283 -2.240 6.889 1.00 1.21 C ATOM 856 OE1 GLU A 58 -7.661 -3.333 6.959 1.00 1.89 O ATOM 857 OE2 GLU A 58 -9.516 -2.218 6.630 1.00 2.24 O ATOM 0 H GLU A 58 -5.281 0.478 5.981 1.00 0.61 H new ATOM 0 HA GLU A 58 -6.246 0.946 8.610 1.00 0.71 H new ATOM 0 HB2 GLU A 58 -5.533 -1.566 7.041 1.00 0.83 H new ATOM 0 HB3 GLU A 58 -6.190 -1.634 8.664 1.00 0.83 H new ATOM 0 HG2 GLU A 58 -8.189 -0.331 7.892 1.00 0.96 H new ATOM 0 HG3 GLU A 58 -7.536 -0.313 6.266 1.00 0.96 H new ATOM 864 N SER A 59 -3.148 -0.206 8.374 1.00 0.65 N ATOM 865 CA SER A 59 -1.846 -0.282 9.041 1.00 0.73 C ATOM 866 C SER A 59 -1.425 1.077 9.609 1.00 0.72 C ATOM 867 O SER A 59 -0.988 1.150 10.755 1.00 0.84 O ATOM 868 CB SER A 59 -0.804 -0.808 8.047 1.00 0.90 C ATOM 869 OG SER A 59 0.503 -0.760 8.570 1.00 1.33 O ATOM 0 H SER A 59 -3.107 -0.459 7.387 1.00 0.65 H new ATOM 0 HA SER A 59 -1.922 -0.968 9.885 1.00 0.73 H new ATOM 0 HB2 SER A 59 -1.048 -1.836 7.777 1.00 0.90 H new ATOM 0 HB3 SER A 59 -0.849 -0.219 7.131 1.00 0.90 H new ATOM 0 HG SER A 59 1.134 -1.106 7.905 1.00 1.33 H new ATOM 875 N MET A 60 -1.627 2.168 8.865 1.00 0.71 N ATOM 876 CA MET A 60 -1.317 3.524 9.323 1.00 0.87 C ATOM 877 C MET A 60 -2.336 4.070 10.340 1.00 0.89 C ATOM 878 O MET A 60 -1.953 4.845 11.219 1.00 1.04 O ATOM 879 CB MET A 60 -1.121 4.435 8.108 1.00 1.06 C ATOM 880 CG MET A 60 -0.345 5.702 8.478 1.00 1.55 C ATOM 881 SD MET A 60 0.070 6.764 7.066 1.00 3.39 S ATOM 882 CE MET A 60 1.392 5.780 6.301 1.00 2.77 C ATOM 0 H MET A 60 -2.013 2.134 7.921 1.00 0.71 H new ATOM 0 HA MET A 60 -0.382 3.494 9.882 1.00 0.87 H new ATOM 0 HB2 MET A 60 -0.586 3.893 7.328 1.00 1.06 H new ATOM 0 HB3 MET A 60 -2.092 4.709 7.696 1.00 1.06 H new ATOM 0 HG2 MET A 60 -0.934 6.279 9.191 1.00 1.55 H new ATOM 0 HG3 MET A 60 0.576 5.415 8.984 1.00 1.55 H new ATOM 0 HE1 MET A 60 1.773 6.302 5.424 1.00 2.77 H new ATOM 0 HE2 MET A 60 2.200 5.637 7.018 1.00 2.77 H new ATOM 0 HE3 MET A 60 0.996 4.809 6.002 1.00 2.77 H new ATOM 892 N ARG A 61 -3.597 3.602 10.335 1.00 0.84 N ATOM 893 CA ARG A 61 -4.529 3.807 11.463 1.00 0.98 C ATOM 894 C ARG A 61 -4.039 3.111 12.734 1.00 0.94 C ATOM 895 O ARG A 61 -4.182 3.675 13.821 1.00 1.09 O ATOM 896 CB ARG A 61 -5.935 3.342 11.057 1.00 1.05 C ATOM 897 CG ARG A 61 -6.963 3.400 12.200 1.00 1.23 C ATOM 898 CD ARG A 61 -8.364 3.017 11.710 1.00 1.93 C ATOM 899 NE ARG A 61 -9.294 2.824 12.833 1.00 2.61 N ATOM 900 CZ ARG A 61 -10.034 3.775 13.431 1.00 4.50 C ATOM 901 NH1 ARG A 61 -10.003 5.056 13.031 1.00 5.88 N ATOM 902 NH2 ARG A 61 -10.826 3.432 14.455 1.00 5.54 N ATOM 0 H ARG A 61 -3.998 3.076 9.558 1.00 0.84 H new ATOM 0 HA ARG A 61 -4.571 4.871 11.697 1.00 0.98 H new ATOM 0 HB2 ARG A 61 -6.288 3.961 10.232 1.00 1.05 H new ATOM 0 HB3 ARG A 61 -5.876 2.319 10.686 1.00 1.05 H new ATOM 0 HG2 ARG A 61 -6.658 2.725 13.000 1.00 1.23 H new ATOM 0 HG3 ARG A 61 -6.985 4.405 12.621 1.00 1.23 H new ATOM 0 HD2 ARG A 61 -8.745 3.796 11.050 1.00 1.93 H new ATOM 0 HD3 ARG A 61 -8.307 2.101 11.122 1.00 1.93 H new ATOM 0 HE ARG A 61 -9.387 1.875 13.194 1.00 2.61 H new ATOM 0 HH11 ARG A 61 -9.406 5.333 12.252 1.00 5.88 H new ATOM 0 HH12 ARG A 61 -10.577 5.753 13.506 1.00 5.88 H new ATOM 0 HH21 ARG A 61 -10.861 2.462 14.770 1.00 5.54 H new ATOM 0 HH22 ARG A 61 -11.394 4.140 14.920 1.00 5.54 H new ATOM 916 N ALA A 62 -3.345 1.979 12.604 1.00 0.80 N ATOM 917 CA ALA A 62 -2.636 1.376 13.742 1.00 0.81 C ATOM 918 C ALA A 62 -1.439 2.215 14.261 1.00 0.92 C ATOM 919 O ALA A 62 -0.919 1.884 15.332 1.00 1.06 O ATOM 920 CB ALA A 62 -2.248 -0.078 13.438 1.00 0.78 C ATOM 0 H ALA A 62 -3.257 1.461 11.729 1.00 0.80 H new ATOM 0 HA ALA A 62 -3.342 1.371 14.572 1.00 0.81 H new ATOM 0 HB1 ALA A 62 -1.725 -0.502 14.295 1.00 0.78 H new ATOM 0 HB2 ALA A 62 -3.147 -0.660 13.238 1.00 0.78 H new ATOM 0 HB3 ALA A 62 -1.596 -0.106 12.565 1.00 0.78 H new ATOM 926 N LEU A 63 -1.032 3.302 13.576 1.00 0.98 N ATOM 927 CA LEU A 63 -0.130 4.338 14.122 1.00 1.16 C ATOM 928 C LEU A 63 -0.870 5.635 14.515 1.00 1.40 C ATOM 929 O LEU A 63 -0.323 6.457 15.256 1.00 1.59 O ATOM 930 CB LEU A 63 1.022 4.654 13.145 1.00 1.24 C ATOM 931 CG LEU A 63 2.114 3.587 12.934 1.00 1.25 C ATOM 932 CD1 LEU A 63 2.692 3.046 14.241 1.00 1.50 C ATOM 933 CD2 LEU A 63 1.633 2.415 12.085 1.00 1.12 C ATOM 0 H LEU A 63 -1.323 3.488 12.616 1.00 0.98 H new ATOM 0 HA LEU A 63 0.289 3.918 15.036 1.00 1.16 H new ATOM 0 HB2 LEU A 63 0.582 4.876 12.173 1.00 1.24 H new ATOM 0 HB3 LEU A 63 1.510 5.566 13.490 1.00 1.24 H new ATOM 0 HG LEU A 63 2.905 4.114 12.400 1.00 1.25 H new ATOM 0 HD11 LEU A 63 3.455 2.299 14.020 1.00 1.50 H new ATOM 0 HD12 LEU A 63 3.138 3.864 14.808 1.00 1.50 H new ATOM 0 HD13 LEU A 63 1.896 2.589 14.829 1.00 1.50 H new ATOM 0 HD21 LEU A 63 2.442 1.694 11.968 1.00 1.12 H new ATOM 0 HD22 LEU A 63 0.786 1.934 12.575 1.00 1.12 H new ATOM 0 HD23 LEU A 63 1.326 2.778 11.104 1.00 1.12 H new