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 HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 173:sc=-0.00115 (180deg=-0.0527) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.909 K(o=0.91,f=-3.3!) 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 69:sc= 1.23 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.798 0.505 7.184 1.00 0.98 N ATOM 432 CA PRO A 31 7.162 0.912 5.819 1.00 1.12 C ATOM 433 C PRO A 31 7.052 -0.185 4.746 1.00 0.94 C ATOM 434 O PRO A 31 6.920 0.143 3.566 1.00 1.06 O ATOM 435 CB PRO A 31 8.603 1.432 5.918 1.00 1.25 C ATOM 436 CG PRO A 31 9.161 0.686 7.125 1.00 0.99 C ATOM 437 CD PRO A 31 7.953 0.662 8.054 1.00 0.89 C ATOM 0 HA PRO A 31 6.448 1.662 5.479 1.00 1.12 H new ATOM 0 HB2 PRO A 31 9.172 1.217 5.013 1.00 1.25 H new ATOM 0 HB3 PRO A 31 8.632 2.512 6.063 1.00 1.25 H new ATOM 0 HG2 PRO A 31 9.499 -0.317 6.866 1.00 0.99 H new ATOM 0 HG3 PRO A 31 10.010 1.204 7.570 1.00 0.99 H new ATOM 0 HD2 PRO A 31 8.022 -0.160 8.767 1.00 0.89 H new ATOM 0 HD3 PRO A 31 7.885 1.582 8.634 1.00 0.89 H new ATOM 445 N GLU A 32 7.031 -1.471 5.110 1.00 0.74 N ATOM 446 CA GLU A 32 6.837 -2.586 4.161 1.00 0.67 C ATOM 447 C GLU A 32 5.553 -2.451 3.310 1.00 0.62 C ATOM 448 O GLU A 32 5.478 -2.972 2.193 1.00 0.64 O ATOM 449 CB GLU A 32 6.872 -3.924 4.933 1.00 0.76 C ATOM 450 CG GLU A 32 5.638 -4.169 5.824 1.00 2.56 C ATOM 451 CD GLU A 32 5.943 -5.075 7.027 1.00 3.03 C ATOM 452 OE1 GLU A 32 6.268 -6.276 6.865 1.00 3.53 O ATOM 453 OE2 GLU A 32 5.841 -4.580 8.177 1.00 3.83 O ATOM 0 H GLU A 32 7.148 -1.776 6.076 1.00 0.74 H new ATOM 0 HA GLU A 32 7.657 -2.557 3.443 1.00 0.67 H new ATOM 0 HB2 GLU A 32 6.958 -4.742 4.218 1.00 0.76 H new ATOM 0 HB3 GLU A 32 7.767 -3.949 5.555 1.00 0.76 H new ATOM 0 HG2 GLU A 32 5.259 -3.212 6.183 1.00 2.56 H new ATOM 0 HG3 GLU A 32 4.847 -4.621 5.225 1.00 2.56 H new ATOM 460 N THR A 33 4.569 -1.682 3.798 1.00 0.67 N ATOM 461 CA THR A 33 3.270 -1.463 3.154 1.00 0.69 C ATOM 462 C THR A 33 3.389 -0.423 2.046 1.00 0.67 C ATOM 463 O THR A 33 2.976 -0.670 0.915 1.00 0.61 O ATOM 464 CB THR A 33 2.210 -1.023 4.179 1.00 0.83 C ATOM 465 OG1 THR A 33 2.607 0.159 4.843 1.00 0.88 O ATOM 466 CG2 THR A 33 1.942 -2.082 5.243 1.00 0.92 C ATOM 0 H THR A 33 4.661 -1.180 4.681 1.00 0.67 H new ATOM 0 HA THR A 33 2.952 -2.409 2.717 1.00 0.69 H new ATOM 0 HB THR A 33 1.299 -0.858 3.604 1.00 0.83 H new ATOM 0 HG1 THR A 33 1.917 0.420 5.488 1.00 0.88 H new ATOM 0 HG21 THR A 33 1.186 -1.716 5.938 1.00 0.92 H new ATOM 0 HG22 THR A 33 1.585 -2.995 4.766 1.00 0.92 H new ATOM 0 HG23 THR A 33 2.863 -2.293 5.786 1.00 0.92 H new ATOM 474 N LYS A 34 4.045 0.711 2.324 1.00 0.82 N ATOM 475 CA LYS A 34 4.317 1.753 1.328 1.00 0.93 C ATOM 476 C LYS A 34 5.346 1.316 0.276 1.00 0.71 C ATOM 477 O LYS A 34 5.231 1.738 -0.875 1.00 0.70 O ATOM 478 CB LYS A 34 4.662 3.085 2.011 1.00 1.37 C ATOM 479 CG LYS A 34 6.016 3.135 2.730 1.00 1.41 C ATOM 480 CD LYS A 34 6.334 4.546 3.239 1.00 1.92 C ATOM 481 CE LYS A 34 7.711 4.561 3.905 1.00 2.93 C ATOM 482 NZ LYS A 34 8.044 5.904 4.428 1.00 4.14 N ATOM 0 H LYS A 34 4.404 0.932 3.253 1.00 0.82 H new ATOM 0 HA LYS A 34 3.400 1.918 0.762 1.00 0.93 H new ATOM 0 HB2 LYS A 34 4.642 3.873 1.259 1.00 1.37 H new ATOM 0 HB3 LYS A 34 3.879 3.314 2.734 1.00 1.37 H new ATOM 0 HG2 LYS A 34 6.009 2.438 3.568 1.00 1.41 H new ATOM 0 HG3 LYS A 34 6.802 2.807 2.050 1.00 1.41 H new ATOM 0 HD2 LYS A 34 6.313 5.254 2.411 1.00 1.92 H new ATOM 0 HD3 LYS A 34 5.573 4.866 3.951 1.00 1.92 H new ATOM 0 HE2 LYS A 34 7.731 3.837 4.719 1.00 2.93 H new ATOM 0 HE3 LYS A 34 8.468 4.251 3.185 1.00 2.93 H new ATOM 0 HZ1 LYS A 34 8.984 5.880 4.873 1.00 4.14 H new ATOM 0 HZ2 LYS A 34 8.049 6.590 3.646 1.00 4.14 H new ATOM 0 HZ3 LYS A 34 7.334 6.188 5.133 1.00 4.14 H new ATOM 496 N LYS A 35 6.270 0.411 0.634 1.00 0.69 N ATOM 497 CA LYS A 35 7.178 -0.273 -0.308 1.00 0.62 C ATOM 498 C LYS A 35 6.424 -1.214 -1.258 1.00 0.45 C ATOM 499 O LYS A 35 6.566 -1.089 -2.480 1.00 0.45 O ATOM 500 CB LYS A 35 8.295 -1.010 0.466 1.00 0.83 C ATOM 501 CG LYS A 35 9.583 -0.191 0.668 1.00 1.12 C ATOM 502 CD LYS A 35 9.398 1.177 1.345 1.00 1.22 C ATOM 503 CE LYS A 35 10.724 1.919 1.535 1.00 1.61 C ATOM 504 NZ LYS A 35 11.396 2.244 0.254 1.00 2.17 N ATOM 0 H LYS A 35 6.412 0.127 1.603 1.00 0.69 H new ATOM 0 HA LYS A 35 7.643 0.486 -0.938 1.00 0.62 H new ATOM 0 HB2 LYS A 35 7.910 -1.303 1.443 1.00 0.83 H new ATOM 0 HB3 LYS A 35 8.544 -1.928 -0.067 1.00 0.83 H new ATOM 0 HG2 LYS A 35 10.278 -0.781 1.265 1.00 1.12 H new ATOM 0 HG3 LYS A 35 10.050 -0.035 -0.304 1.00 1.12 H new ATOM 0 HD2 LYS A 35 8.725 1.789 0.744 1.00 1.22 H new ATOM 0 HD3 LYS A 35 8.921 1.038 2.315 1.00 1.22 H new ATOM 0 HE2 LYS A 35 10.542 2.841 2.087 1.00 1.61 H new ATOM 0 HE3 LYS A 35 11.391 1.309 2.144 1.00 1.61 H new ATOM 0 HZ1 LYS A 35 12.223 2.846 0.439 1.00 2.17 H new ATOM 0 HZ2 LYS A 35 11.704 1.365 -0.209 1.00 2.17 H new ATOM 0 HZ3 LYS A 35 10.733 2.749 -0.368 1.00 2.17 H new ATOM 518 N ALA A 36 5.555 -2.084 -0.731 1.00 0.40 N ATOM 519 CA ALA A 36 4.716 -2.939 -1.577 1.00 0.36 C ATOM 520 C ALA A 36 3.698 -2.143 -2.426 1.00 0.37 C ATOM 521 O ALA A 36 3.427 -2.525 -3.569 1.00 0.38 O ATOM 522 CB ALA A 36 4.048 -4.000 -0.698 1.00 0.47 C ATOM 0 H ALA A 36 5.415 -2.214 0.271 1.00 0.40 H new ATOM 0 HA ALA A 36 5.353 -3.433 -2.311 1.00 0.36 H new ATOM 0 HB1 ALA A 36 3.421 -4.642 -1.316 1.00 0.47 H new ATOM 0 HB2 ALA A 36 4.814 -4.602 -0.209 1.00 0.47 H new ATOM 0 HB3 ALA A 36 3.433 -3.512 0.058 1.00 0.47 H new ATOM 528 N ARG A 37 3.191 -1.006 -1.914 1.00 0.45 N ATOM 529 CA ARG A 37 2.369 -0.050 -2.673 1.00 0.54 C ATOM 530 C ARG A 37 3.152 0.538 -3.843 1.00 0.55 C ATOM 531 O ARG A 37 2.674 0.437 -4.962 1.00 0.59 O ATOM 532 CB ARG A 37 1.844 1.036 -1.718 1.00 0.72 C ATOM 533 CG ARG A 37 0.742 1.912 -2.326 1.00 0.96 C ATOM 534 CD ARG A 37 0.276 2.933 -1.283 1.00 1.05 C ATOM 535 NE ARG A 37 -0.798 3.790 -1.802 1.00 2.09 N ATOM 536 CZ ARG A 37 -1.055 5.049 -1.401 1.00 2.45 C ATOM 537 NH1 ARG A 37 -0.292 5.667 -0.486 1.00 2.49 N ATOM 538 NH2 ARG A 37 -2.099 5.706 -1.925 1.00 4.05 N ATOM 0 H ARG A 37 3.344 -0.723 -0.946 1.00 0.45 H new ATOM 0 HA ARG A 37 1.513 -0.567 -3.106 1.00 0.54 H new ATOM 0 HB2 ARG A 37 1.461 0.559 -0.816 1.00 0.72 H new ATOM 0 HB3 ARG A 37 2.675 1.672 -1.414 1.00 0.72 H new ATOM 0 HG2 ARG A 37 1.116 2.425 -3.212 1.00 0.96 H new ATOM 0 HG3 ARG A 37 -0.096 1.293 -2.646 1.00 0.96 H new ATOM 0 HD2 ARG A 37 -0.074 2.410 -0.393 1.00 1.05 H new ATOM 0 HD3 ARG A 37 1.120 3.552 -0.978 1.00 1.05 H new ATOM 0 HE ARG A 37 -1.399 3.398 -2.527 1.00 2.09 H new ATOM 0 HH11 ARG A 37 0.506 5.182 -0.076 1.00 2.49 H new ATOM 0 HH12 ARG A 37 -0.510 6.622 -0.201 1.00 2.49 H new ATOM 0 HH21 ARG A 37 -2.690 5.252 -2.621 1.00 4.05 H new ATOM 0 HH22 ARG A 37 -2.302 6.660 -1.628 1.00 4.05 H new ATOM 552 N ASP A 38 4.353 1.072 -3.615 1.00 0.57 N ATOM 553 CA ASP A 38 5.209 1.641 -4.666 1.00 0.67 C ATOM 554 C ASP A 38 5.475 0.614 -5.773 1.00 0.62 C ATOM 555 O ASP A 38 5.283 0.906 -6.947 1.00 0.66 O ATOM 556 CB ASP A 38 6.529 2.124 -4.042 1.00 0.79 C ATOM 557 CG ASP A 38 7.370 2.965 -5.006 1.00 2.34 C ATOM 558 OD1 ASP A 38 7.019 4.151 -5.222 1.00 3.02 O ATOM 559 OD2 ASP A 38 8.427 2.487 -5.475 1.00 3.91 O ATOM 0 H ASP A 38 4.767 1.124 -2.684 1.00 0.57 H new ATOM 0 HA ASP A 38 4.696 2.488 -5.121 1.00 0.67 H new ATOM 0 HB2 ASP A 38 6.310 2.712 -3.151 1.00 0.79 H new ATOM 0 HB3 ASP A 38 7.110 1.260 -3.719 1.00 0.79 H new ATOM 564 N ALA A 39 5.795 -0.626 -5.399 1.00 0.56 N ATOM 565 CA ALA A 39 5.999 -1.718 -6.344 1.00 0.58 C ATOM 566 C ALA A 39 4.738 -2.047 -7.177 1.00 0.55 C ATOM 567 O ALA A 39 4.830 -2.197 -8.401 1.00 0.65 O ATOM 568 CB ALA A 39 6.495 -2.930 -5.546 1.00 0.57 C ATOM 0 H ALA A 39 5.920 -0.900 -4.424 1.00 0.56 H new ATOM 0 HA ALA A 39 6.741 -1.419 -7.084 1.00 0.58 H new ATOM 0 HB1 ALA A 39 6.659 -3.769 -6.223 1.00 0.57 H new ATOM 0 HB2 ALA A 39 7.431 -2.679 -5.046 1.00 0.57 H new ATOM 0 HB3 ALA A 39 5.749 -3.205 -4.801 1.00 0.57 H new ATOM 574 N CYS A 40 3.566 -2.128 -6.533 1.00 0.46 N ATOM 575 CA CYS A 40 2.285 -2.408 -7.198 1.00 0.43 C ATOM 576 C CYS A 40 1.830 -1.242 -8.097 1.00 0.38 C ATOM 577 O CYS A 40 1.396 -1.461 -9.227 1.00 0.41 O ATOM 578 CB CYS A 40 1.237 -2.761 -6.126 1.00 0.45 C ATOM 579 SG CYS A 40 -0.314 -3.488 -6.742 1.00 0.50 S ATOM 0 H CYS A 40 3.479 -2.000 -5.525 1.00 0.46 H new ATOM 0 HA CYS A 40 2.409 -3.259 -7.868 1.00 0.43 H new ATOM 0 HB2 CYS A 40 1.688 -3.459 -5.420 1.00 0.45 H new ATOM 0 HB3 CYS A 40 0.996 -1.856 -5.569 1.00 0.45 H new ATOM 584 N ILE A 41 1.994 0.004 -7.643 1.00 0.38 N ATOM 585 CA ILE A 41 1.710 1.217 -8.424 1.00 0.44 C ATOM 586 C ILE A 41 2.675 1.347 -9.613 1.00 0.55 C ATOM 587 O ILE A 41 2.226 1.708 -10.704 1.00 0.63 O ATOM 588 CB ILE A 41 1.689 2.460 -7.496 1.00 0.57 C ATOM 589 CG1 ILE A 41 0.298 2.677 -6.860 1.00 0.65 C ATOM 590 CG2 ILE A 41 2.015 3.773 -8.232 1.00 0.77 C ATOM 591 CD1 ILE A 41 -0.322 1.513 -6.080 1.00 0.68 C ATOM 0 H ILE A 41 2.335 0.204 -6.703 1.00 0.38 H new ATOM 0 HA ILE A 41 0.715 1.142 -8.862 1.00 0.44 H new ATOM 0 HB ILE A 41 2.451 2.244 -6.747 1.00 0.57 H new ATOM 0 HG12 ILE A 41 0.367 3.532 -6.187 1.00 0.65 H new ATOM 0 HG13 ILE A 41 -0.394 2.953 -7.655 1.00 0.65 H new ATOM 0 HG21 ILE A 41 1.984 4.603 -7.526 1.00 0.77 H new ATOM 0 HG22 ILE A 41 3.011 3.707 -8.670 1.00 0.77 H new ATOM 0 HG23 ILE A 41 1.282 3.940 -9.021 1.00 0.77 H new ATOM 0 HD11 ILE A 41 -1.296 1.812 -5.693 1.00 0.68 H new ATOM 0 HD12 ILE A 41 -0.443 0.655 -6.741 1.00 0.68 H new ATOM 0 HD13 ILE A 41 0.331 1.242 -5.250 1.00 0.68 H new ATOM 603 N ILE A 42 3.954 0.978 -9.462 1.00 0.62 N ATOM 604 CA ILE A 42 4.900 0.935 -10.594 1.00 0.81 C ATOM 605 C ILE A 42 4.476 -0.113 -11.639 1.00 0.88 C ATOM 606 O ILE A 42 4.455 0.191 -12.836 1.00 1.06 O ATOM 607 CB ILE A 42 6.346 0.732 -10.075 1.00 0.90 C ATOM 608 CG1 ILE A 42 6.903 2.030 -9.440 1.00 0.95 C ATOM 609 CG2 ILE A 42 7.314 0.205 -11.150 1.00 1.07 C ATOM 610 CD1 ILE A 42 7.272 3.164 -10.408 1.00 2.32 C ATOM 0 H ILE A 42 4.361 0.704 -8.568 1.00 0.62 H new ATOM 0 HA ILE A 42 4.880 1.894 -11.112 1.00 0.81 H new ATOM 0 HB ILE A 42 6.278 -0.040 -9.308 1.00 0.90 H new ATOM 0 HG12 ILE A 42 6.163 2.410 -8.736 1.00 0.95 H new ATOM 0 HG13 ILE A 42 7.790 1.773 -8.862 1.00 0.95 H new ATOM 0 HG21 ILE A 42 8.308 0.086 -10.718 1.00 1.07 H new ATOM 0 HG22 ILE A 42 6.960 -0.758 -11.517 1.00 1.07 H new ATOM 0 HG23 ILE A 42 7.360 0.914 -11.977 1.00 1.07 H new ATOM 0 HD11 ILE A 42 7.649 4.016 -9.843 1.00 2.32 H new ATOM 0 HD12 ILE A 42 8.041 2.817 -11.098 1.00 2.32 H new ATOM 0 HD13 ILE A 42 6.388 3.464 -10.971 1.00 2.32 H new ATOM 622 N GLU A 43 4.076 -1.317 -11.209 1.00 0.82 N ATOM 623 CA GLU A 43 3.623 -2.385 -12.116 1.00 0.97 C ATOM 624 C GLU A 43 2.272 -2.093 -12.797 1.00 1.04 C ATOM 625 O GLU A 43 2.146 -2.300 -14.010 1.00 1.37 O ATOM 626 CB GLU A 43 3.515 -3.714 -11.345 1.00 1.07 C ATOM 627 CG GLU A 43 4.861 -4.383 -11.048 1.00 1.39 C ATOM 628 CD GLU A 43 5.574 -4.855 -12.320 1.00 2.57 C ATOM 629 OE1 GLU A 43 4.944 -5.539 -13.167 1.00 3.54 O ATOM 630 OE2 GLU A 43 6.769 -4.525 -12.488 1.00 3.62 O ATOM 0 H GLU A 43 4.057 -1.580 -10.224 1.00 0.82 H new ATOM 0 HA GLU A 43 4.372 -2.446 -12.906 1.00 0.97 H new ATOM 0 HB2 GLU A 43 2.997 -3.533 -10.403 1.00 1.07 H new ATOM 0 HB3 GLU A 43 2.898 -4.405 -11.920 1.00 1.07 H new ATOM 0 HG2 GLU A 43 5.502 -3.681 -10.515 1.00 1.39 H new ATOM 0 HG3 GLU A 43 4.702 -5.235 -10.387 1.00 1.39 H new ATOM 637 N LYS A 44 1.263 -1.643 -12.037 1.00 0.80 N ATOM 638 CA LYS A 44 -0.158 -1.671 -12.439 1.00 0.81 C ATOM 639 C LYS A 44 -0.935 -0.358 -12.245 1.00 0.71 C ATOM 640 O LYS A 44 -1.969 -0.188 -12.896 1.00 0.88 O ATOM 641 CB LYS A 44 -0.888 -2.767 -11.644 1.00 0.88 C ATOM 642 CG LYS A 44 -0.273 -4.177 -11.663 1.00 1.25 C ATOM 643 CD LYS A 44 -1.126 -5.133 -10.815 1.00 1.28 C ATOM 644 CE LYS A 44 -0.587 -6.571 -10.755 1.00 1.84 C ATOM 645 NZ LYS A 44 -0.825 -7.325 -12.011 1.00 3.37 N ATOM 0 H LYS A 44 1.410 -1.242 -11.111 1.00 0.80 H new ATOM 0 HA LYS A 44 -0.137 -1.859 -13.512 1.00 0.81 H new ATOM 0 HB2 LYS A 44 -0.957 -2.442 -10.606 1.00 0.88 H new ATOM 0 HB3 LYS A 44 -1.907 -2.838 -12.024 1.00 0.88 H new ATOM 0 HG2 LYS A 44 -0.212 -4.543 -12.688 1.00 1.25 H new ATOM 0 HG3 LYS A 44 0.745 -4.144 -11.276 1.00 1.25 H new ATOM 0 HD2 LYS A 44 -1.194 -4.739 -9.801 1.00 1.28 H new ATOM 0 HD3 LYS A 44 -2.139 -5.153 -11.217 1.00 1.28 H new ATOM 0 HE2 LYS A 44 0.483 -6.545 -10.549 1.00 1.84 H new ATOM 0 HE3 LYS A 44 -1.059 -7.097 -9.925 1.00 1.84 H new ATOM 0 HZ1 LYS A 44 -0.442 -8.287 -11.916 1.00 3.37 H new ATOM 0 HZ2 LYS A 44 -1.847 -7.376 -12.197 1.00 3.37 H new ATOM 0 HZ3 LYS A 44 -0.353 -6.841 -12.801 1.00 3.37 H new ATOM 659 N GLY A 45 -0.492 0.537 -11.360 1.00 0.66 N ATOM 660 CA GLY A 45 -1.235 1.744 -10.952 1.00 0.68 C ATOM 661 C GLY A 45 -2.272 1.518 -9.833 1.00 0.65 C ATOM 662 O GLY A 45 -2.692 0.386 -9.587 1.00 0.73 O ATOM 0 H GLY A 45 0.411 0.447 -10.894 1.00 0.66 H new ATOM 0 HA2 GLY A 45 -0.521 2.498 -10.620 1.00 0.68 H new ATOM 0 HA3 GLY A 45 -1.746 2.151 -11.825 1.00 0.68 H new ATOM 666 N GLU A 46 -2.696 2.595 -9.153 1.00 0.86 N ATOM 667 CA GLU A 46 -3.571 2.538 -7.956 1.00 1.07 C ATOM 668 C GLU A 46 -4.872 1.742 -8.191 1.00 1.05 C ATOM 669 O GLU A 46 -5.330 1.012 -7.308 1.00 1.33 O ATOM 670 CB GLU A 46 -3.968 3.956 -7.487 1.00 1.43 C ATOM 671 CG GLU A 46 -2.824 4.874 -7.027 1.00 1.60 C ATOM 672 CD GLU A 46 -2.767 5.091 -5.501 1.00 2.98 C ATOM 673 OE1 GLU A 46 -3.588 5.882 -4.970 1.00 3.69 O ATOM 674 OE2 GLU A 46 -1.865 4.556 -4.811 1.00 4.21 O ATOM 0 H GLU A 46 -2.441 3.546 -9.418 1.00 0.86 H new ATOM 0 HA GLU A 46 -2.979 2.028 -7.196 1.00 1.07 H new ATOM 0 HB2 GLU A 46 -4.494 4.450 -8.304 1.00 1.43 H new ATOM 0 HB3 GLU A 46 -4.677 3.857 -6.665 1.00 1.43 H new ATOM 0 HG2 GLU A 46 -1.876 4.450 -7.359 1.00 1.60 H new ATOM 0 HG3 GLU A 46 -2.929 5.842 -7.517 1.00 1.60 H new ATOM 681 N GLU A 47 -5.449 1.839 -9.395 1.00 0.87 N ATOM 682 CA GLU A 47 -6.702 1.177 -9.796 1.00 0.93 C ATOM 683 C GLU A 47 -6.696 -0.364 -9.692 1.00 0.94 C ATOM 684 O GLU A 47 -7.774 -0.968 -9.628 1.00 1.57 O ATOM 685 CB GLU A 47 -7.088 1.613 -11.222 1.00 1.06 C ATOM 686 CG GLU A 47 -6.033 1.308 -12.294 1.00 1.96 C ATOM 687 CD GLU A 47 -6.550 1.669 -13.693 1.00 2.76 C ATOM 688 OE1 GLU A 47 -7.331 0.876 -14.275 1.00 3.60 O ATOM 689 OE2 GLU A 47 -6.156 2.728 -14.242 1.00 3.42 O ATOM 0 H GLU A 47 -5.044 2.400 -10.145 1.00 0.87 H new ATOM 0 HA GLU A 47 -7.448 1.505 -9.072 1.00 0.93 H new ATOM 0 HB2 GLU A 47 -8.020 1.120 -11.498 1.00 1.06 H new ATOM 0 HB3 GLU A 47 -7.284 2.685 -11.219 1.00 1.06 H new ATOM 0 HG2 GLU A 47 -5.122 1.869 -12.083 1.00 1.96 H new ATOM 0 HG3 GLU A 47 -5.771 0.250 -12.261 1.00 1.96 H new ATOM 696 N HIS A 48 -5.518 -0.994 -9.636 1.00 0.72 N ATOM 697 CA HIS A 48 -5.322 -2.449 -9.546 1.00 0.72 C ATOM 698 C HIS A 48 -4.829 -2.939 -8.166 1.00 0.62 C ATOM 699 O HIS A 48 -4.655 -4.147 -7.974 1.00 0.72 O ATOM 700 CB HIS A 48 -4.314 -2.862 -10.626 1.00 0.88 C ATOM 701 CG HIS A 48 -4.796 -2.719 -12.047 1.00 1.17 C ATOM 702 ND1 HIS A 48 -4.288 -1.870 -13.006 1.00 1.73 N ATOM 703 CD2 HIS A 48 -5.739 -3.498 -12.659 1.00 1.70 C ATOM 704 CE1 HIS A 48 -4.909 -2.124 -14.168 1.00 1.83 C ATOM 705 NE2 HIS A 48 -5.813 -3.106 -14.002 1.00 1.80 N ATOM 0 H HIS A 48 -4.635 -0.484 -9.653 1.00 0.72 H new ATOM 0 HA HIS A 48 -6.296 -2.915 -9.694 1.00 0.72 H new ATOM 0 HB2 HIS A 48 -3.411 -2.264 -10.504 1.00 0.88 H new ATOM 0 HB3 HIS A 48 -4.033 -3.902 -10.458 1.00 0.88 H new ATOM 0 HD1 HIS A 48 -3.563 -1.168 -12.858 1.00 1.73 H new ATOM 0 HD2 HIS A 48 -6.323 -4.277 -12.190 1.00 1.70 H new ATOM 0 HE1 HIS A 48 -4.712 -1.615 -15.100 1.00 1.83 H new ATOM 713 N CYS A 49 -4.567 -2.028 -7.224 1.00 0.55 N ATOM 714 CA CYS A 49 -3.851 -2.296 -5.968 1.00 0.53 C ATOM 715 C CYS A 49 -4.716 -2.030 -4.715 1.00 0.53 C ATOM 716 O CYS A 49 -4.218 -1.550 -3.695 1.00 0.41 O ATOM 717 CB CYS A 49 -2.534 -1.503 -5.991 1.00 0.53 C ATOM 718 SG CYS A 49 -1.437 -1.913 -7.385 1.00 0.40 S ATOM 0 H CYS A 49 -4.855 -1.054 -7.315 1.00 0.55 H new ATOM 0 HA CYS A 49 -3.619 -3.359 -5.897 1.00 0.53 H new ATOM 0 HB2 CYS A 49 -2.765 -0.438 -6.027 1.00 0.53 H new ATOM 0 HB3 CYS A 49 -1.999 -1.682 -5.058 1.00 0.53 H new ATOM 723 N GLY A 50 -6.028 -2.290 -4.796 1.00 0.69 N ATOM 724 CA GLY A 50 -7.015 -1.886 -3.787 1.00 0.65 C ATOM 725 C GLY A 50 -6.796 -2.457 -2.381 1.00 0.49 C ATOM 726 O GLY A 50 -6.909 -1.707 -1.407 1.00 0.40 O ATOM 0 H GLY A 50 -6.440 -2.797 -5.580 1.00 0.69 H new ATOM 0 HA2 GLY A 50 -7.017 -0.798 -3.722 1.00 0.65 H new ATOM 0 HA3 GLY A 50 -8.004 -2.186 -4.132 1.00 0.65 H new ATOM 730 N HIS A 51 -6.423 -3.738 -2.263 1.00 0.57 N ATOM 731 CA HIS A 51 -6.049 -4.343 -0.979 1.00 0.56 C ATOM 732 C HIS A 51 -4.744 -3.747 -0.443 1.00 0.44 C ATOM 733 O HIS A 51 -4.643 -3.505 0.753 1.00 0.54 O ATOM 734 CB HIS A 51 -5.928 -5.873 -1.094 1.00 0.88 C ATOM 735 CG HIS A 51 -5.684 -6.553 0.234 1.00 2.67 C ATOM 736 ND1 HIS A 51 -4.606 -7.340 0.584 1.00 4.34 N ATOM 737 CD2 HIS A 51 -6.504 -6.491 1.329 1.00 3.96 C ATOM 738 CE1 HIS A 51 -4.773 -7.737 1.858 1.00 5.71 C ATOM 739 NE2 HIS A 51 -5.930 -7.258 2.352 1.00 5.52 N ATOM 0 H HIS A 51 -6.372 -4.382 -3.052 1.00 0.57 H new ATOM 0 HA HIS A 51 -6.847 -4.116 -0.272 1.00 0.56 H new ATOM 0 HB2 HIS A 51 -6.841 -6.271 -1.536 1.00 0.88 H new ATOM 0 HB3 HIS A 51 -5.112 -6.116 -1.775 1.00 0.88 H new ATOM 0 HD2 HIS A 51 -7.433 -5.945 1.393 1.00 3.96 H new ATOM 0 HE1 HIS A 51 -4.077 -8.353 2.407 1.00 5.71 H new ATOM 0 HE2 HIS A 51 -6.312 -7.421 3.284 1.00 5.52 H new ATOM 747 N LEU A 52 -3.772 -3.437 -1.308 1.00 0.46 N ATOM 748 CA LEU A 52 -2.510 -2.820 -0.894 1.00 0.47 C ATOM 749 C LEU A 52 -2.717 -1.399 -0.331 1.00 0.44 C ATOM 750 O LEU A 52 -2.151 -1.042 0.703 1.00 0.50 O ATOM 751 CB LEU A 52 -1.522 -2.827 -2.086 1.00 0.63 C ATOM 752 CG LEU A 52 -0.090 -3.261 -1.729 1.00 0.58 C ATOM 753 CD1 LEU A 52 0.462 -2.516 -0.515 1.00 0.70 C ATOM 754 CD2 LEU A 52 -0.009 -4.766 -1.467 1.00 0.99 C ATOM 0 H LEU A 52 -3.839 -3.607 -2.312 1.00 0.46 H new ATOM 0 HA LEU A 52 -2.086 -3.407 -0.079 1.00 0.47 H new ATOM 0 HB2 LEU A 52 -1.908 -3.494 -2.857 1.00 0.63 H new ATOM 0 HB3 LEU A 52 -1.487 -1.827 -2.518 1.00 0.63 H new ATOM 0 HG LEU A 52 0.520 -3.008 -2.596 1.00 0.58 H new ATOM 0 HD11 LEU A 52 1.475 -2.860 -0.306 1.00 0.70 H new ATOM 0 HD12 LEU A 52 0.478 -1.446 -0.721 1.00 0.70 H new ATOM 0 HD13 LEU A 52 -0.172 -2.710 0.350 1.00 0.70 H new ATOM 0 HD21 LEU A 52 1.017 -5.037 -1.218 1.00 0.99 H new ATOM 0 HD22 LEU A 52 -0.665 -5.027 -0.637 1.00 0.99 H new ATOM 0 HD23 LEU A 52 -0.321 -5.308 -2.360 1.00 0.99 H new ATOM 766 N ILE A 53 -3.576 -0.608 -0.978 1.00 0.45 N ATOM 767 CA ILE A 53 -4.003 0.724 -0.516 1.00 0.53 C ATOM 768 C ILE A 53 -4.742 0.611 0.827 1.00 0.48 C ATOM 769 O ILE A 53 -4.470 1.382 1.754 1.00 0.59 O ATOM 770 CB ILE A 53 -4.869 1.388 -1.609 1.00 0.63 C ATOM 771 CG1 ILE A 53 -3.973 1.726 -2.825 1.00 0.77 C ATOM 772 CG2 ILE A 53 -5.587 2.663 -1.127 1.00 0.79 C ATOM 773 CD1 ILE A 53 -4.791 1.937 -4.095 1.00 0.85 C ATOM 0 H ILE A 53 -4.008 -0.879 -1.861 1.00 0.45 H new ATOM 0 HA ILE A 53 -3.133 1.358 -0.345 1.00 0.53 H new ATOM 0 HB ILE A 53 -5.648 0.676 -1.881 1.00 0.63 H new ATOM 0 HG12 ILE A 53 -3.396 2.626 -2.611 1.00 0.77 H new ATOM 0 HG13 ILE A 53 -3.258 0.919 -2.984 1.00 0.77 H new ATOM 0 HG21 ILE A 53 -6.178 3.079 -1.943 1.00 0.79 H new ATOM 0 HG22 ILE A 53 -6.244 2.417 -0.293 1.00 0.79 H new ATOM 0 HG23 ILE A 53 -4.848 3.396 -0.804 1.00 0.79 H new ATOM 0 HD11 ILE A 53 -4.123 2.172 -4.923 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -5.348 1.028 -4.324 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -5.488 2.762 -3.946 1.00 0.85 H new ATOM 785 N GLU A 54 -5.632 -0.377 0.957 1.00 0.40 N ATOM 786 CA GLU A 54 -6.357 -0.636 2.210 1.00 0.50 C ATOM 787 C GLU A 54 -5.423 -1.072 3.356 1.00 0.47 C ATOM 788 O GLU A 54 -5.504 -0.549 4.466 1.00 0.56 O ATOM 789 CB GLU A 54 -7.493 -1.644 1.978 1.00 0.61 C ATOM 790 CG GLU A 54 -8.436 -1.675 3.187 1.00 0.90 C ATOM 791 CD GLU A 54 -9.695 -2.491 2.892 1.00 1.30 C ATOM 792 OE1 GLU A 54 -10.582 -1.975 2.173 1.00 2.43 O ATOM 793 OE2 GLU A 54 -9.834 -3.631 3.395 1.00 1.73 O ATOM 0 H GLU A 54 -5.871 -1.019 0.201 1.00 0.40 H new ATOM 0 HA GLU A 54 -6.801 0.306 2.531 1.00 0.50 H new ATOM 0 HB2 GLU A 54 -8.050 -1.373 1.081 1.00 0.61 H new ATOM 0 HB3 GLU A 54 -7.077 -2.637 1.808 1.00 0.61 H new ATOM 0 HG2 GLU A 54 -7.916 -2.102 4.045 1.00 0.90 H new ATOM 0 HG3 GLU A 54 -8.716 -0.657 3.458 1.00 0.90 H new ATOM 800 N ALA A 55 -4.479 -1.970 3.079 1.00 0.40 N ATOM 801 CA ALA A 55 -3.496 -2.470 4.035 1.00 0.42 C ATOM 802 C ALA A 55 -2.556 -1.354 4.516 1.00 0.44 C ATOM 803 O ALA A 55 -2.281 -1.252 5.712 1.00 0.50 O ATOM 804 CB ALA A 55 -2.718 -3.617 3.380 1.00 0.46 C ATOM 0 H ALA A 55 -4.375 -2.382 2.152 1.00 0.40 H new ATOM 0 HA ALA A 55 -4.010 -2.840 4.922 1.00 0.42 H new ATOM 0 HB1 ALA A 55 -1.978 -4.002 4.082 1.00 0.46 H new ATOM 0 HB2 ALA A 55 -3.408 -4.415 3.106 1.00 0.46 H new ATOM 0 HB3 ALA A 55 -2.213 -3.250 2.486 1.00 0.46 H new ATOM 810 N HIS A 56 -2.112 -0.472 3.613 1.00 0.50 N ATOM 811 CA HIS A 56 -1.342 0.725 3.955 1.00 0.60 C ATOM 812 C HIS A 56 -2.140 1.669 4.873 1.00 0.59 C ATOM 813 O HIS A 56 -1.642 2.031 5.945 1.00 0.61 O ATOM 814 CB HIS A 56 -0.887 1.410 2.655 1.00 0.66 C ATOM 815 CG HIS A 56 -0.306 2.792 2.835 1.00 1.02 C ATOM 816 ND1 HIS A 56 -0.886 3.960 2.398 1.00 1.34 N ATOM 817 CD2 HIS A 56 0.869 3.137 3.448 1.00 1.89 C ATOM 818 CE1 HIS A 56 -0.088 4.982 2.731 1.00 2.15 C ATOM 819 NE2 HIS A 56 1.007 4.532 3.375 1.00 2.55 N ATOM 0 H HIS A 56 -2.281 -0.573 2.612 1.00 0.50 H new ATOM 0 HA HIS A 56 -0.458 0.441 4.525 1.00 0.60 H new ATOM 0 HB2 HIS A 56 -0.142 0.779 2.170 1.00 0.66 H new ATOM 0 HB3 HIS A 56 -1.739 1.475 1.978 1.00 0.66 H new ATOM 0 HD2 HIS A 56 1.568 2.454 3.908 1.00 1.89 H new ATOM 0 HE1 HIS A 56 -0.293 6.020 2.514 1.00 2.15 H new ATOM 0 HE2 HIS A 56 1.779 5.092 3.736 1.00 2.55 H new ATOM 827 N LYS A 57 -3.389 2.019 4.520 1.00 0.61 N ATOM 828 CA LYS A 57 -4.176 2.965 5.335 1.00 0.73 C ATOM 829 C LYS A 57 -4.568 2.404 6.702 1.00 0.70 C ATOM 830 O LYS A 57 -4.484 3.118 7.698 1.00 0.79 O ATOM 831 CB LYS A 57 -5.364 3.551 4.556 1.00 0.85 C ATOM 832 CG LYS A 57 -6.541 2.600 4.296 1.00 0.82 C ATOM 833 CD LYS A 57 -7.605 3.268 3.412 1.00 1.23 C ATOM 834 CE LYS A 57 -8.948 2.523 3.452 1.00 1.96 C ATOM 835 NZ LYS A 57 -9.971 3.222 2.638 1.00 1.91 N ATOM 0 H LYS A 57 -3.870 1.669 3.691 1.00 0.61 H new ATOM 0 HA LYS A 57 -3.513 3.802 5.555 1.00 0.73 H new ATOM 0 HB2 LYS A 57 -5.738 4.417 5.102 1.00 0.85 H new ATOM 0 HB3 LYS A 57 -4.998 3.914 3.595 1.00 0.85 H new ATOM 0 HG2 LYS A 57 -6.180 1.692 3.813 1.00 0.82 H new ATOM 0 HG3 LYS A 57 -6.987 2.300 5.244 1.00 0.82 H new ATOM 0 HD2 LYS A 57 -7.753 4.297 3.740 1.00 1.23 H new ATOM 0 HD3 LYS A 57 -7.246 3.310 2.384 1.00 1.23 H new ATOM 0 HE2 LYS A 57 -8.815 1.507 3.080 1.00 1.96 H new ATOM 0 HE3 LYS A 57 -9.292 2.443 4.483 1.00 1.96 H new ATOM 0 HZ1 LYS A 57 -10.868 2.698 2.683 1.00 1.91 H new ATOM 0 HZ2 LYS A 57 -10.113 4.183 3.009 1.00 1.91 H new ATOM 0 HZ3 LYS A 57 -9.651 3.277 1.650 1.00 1.91 H new ATOM 849 N GLU A 58 -4.921 1.123 6.778 1.00 0.62 N ATOM 850 CA GLU A 58 -5.249 0.460 8.050 1.00 0.69 C ATOM 851 C GLU A 58 -4.025 0.210 8.939 1.00 0.61 C ATOM 852 O GLU A 58 -4.126 0.335 10.164 1.00 0.69 O ATOM 853 CB GLU A 58 -5.998 -0.853 7.808 1.00 0.84 C ATOM 854 CG GLU A 58 -7.389 -0.575 7.238 1.00 1.04 C ATOM 855 CD GLU A 58 -8.296 -1.807 7.312 1.00 1.34 C ATOM 856 OE1 GLU A 58 -7.847 -2.948 7.041 1.00 1.59 O ATOM 857 OE2 GLU A 58 -9.481 -1.626 7.693 1.00 2.66 O ATOM 0 H GLU A 58 -4.989 0.511 5.965 1.00 0.62 H new ATOM 0 HA GLU A 58 -5.896 1.153 8.588 1.00 0.69 H new ATOM 0 HB2 GLU A 58 -5.433 -1.479 7.117 1.00 0.84 H new ATOM 0 HB3 GLU A 58 -6.085 -1.407 8.743 1.00 0.84 H new ATOM 0 HG2 GLU A 58 -7.848 0.247 7.787 1.00 1.04 H new ATOM 0 HG3 GLU A 58 -7.298 -0.254 6.200 1.00 1.04 H new ATOM 864 N SER A 59 -2.861 -0.064 8.343 1.00 0.55 N ATOM 865 CA SER A 59 -1.600 -0.164 9.087 1.00 0.64 C ATOM 866 C SER A 59 -1.206 1.183 9.683 1.00 0.69 C ATOM 867 O SER A 59 -0.889 1.240 10.867 1.00 0.82 O ATOM 868 CB SER A 59 -0.470 -0.699 8.210 1.00 0.79 C ATOM 869 OG SER A 59 -0.791 -2.010 7.792 1.00 1.94 O ATOM 0 H SER A 59 -2.765 -0.222 7.340 1.00 0.55 H new ATOM 0 HA SER A 59 -1.764 -0.872 9.900 1.00 0.64 H new ATOM 0 HB2 SER A 59 -0.328 -0.052 7.344 1.00 0.79 H new ATOM 0 HB3 SER A 59 0.468 -0.700 8.765 1.00 0.79 H new ATOM 0 HG SER A 59 -1.542 -1.978 7.163 1.00 1.94 H new ATOM 875 N MET A 60 -1.308 2.285 8.930 1.00 0.73 N ATOM 876 CA MET A 60 -1.074 3.619 9.502 1.00 0.91 C ATOM 877 C MET A 60 -2.214 4.110 10.413 1.00 0.93 C ATOM 878 O MET A 60 -1.958 4.936 11.289 1.00 1.05 O ATOM 879 CB MET A 60 -0.716 4.651 8.428 1.00 1.12 C ATOM 880 CG MET A 60 0.549 4.342 7.616 1.00 1.64 C ATOM 881 SD MET A 60 1.987 3.654 8.494 1.00 1.79 S ATOM 882 CE MET A 60 3.093 3.418 7.077 1.00 2.17 C ATOM 0 H MET A 60 -1.547 2.283 7.938 1.00 0.73 H new ATOM 0 HA MET A 60 -0.206 3.508 10.152 1.00 0.91 H new ATOM 0 HB2 MET A 60 -1.556 4.741 7.740 1.00 1.12 H new ATOM 0 HB3 MET A 60 -0.592 5.622 8.908 1.00 1.12 H new ATOM 0 HG2 MET A 60 0.275 3.643 6.826 1.00 1.64 H new ATOM 0 HG3 MET A 60 0.866 5.264 7.129 1.00 1.64 H new ATOM 0 HE1 MET A 60 4.039 2.998 7.420 1.00 2.17 H new ATOM 0 HE2 MET A 60 2.630 2.736 6.364 1.00 2.17 H new ATOM 0 HE3 MET A 60 3.276 4.378 6.594 1.00 2.17 H new ATOM 892 N ARG A 61 -3.436 3.555 10.321 1.00 0.87 N ATOM 893 CA ARG A 61 -4.477 3.723 11.357 1.00 0.97 C ATOM 894 C ARG A 61 -4.103 3.033 12.667 1.00 0.92 C ATOM 895 O ARG A 61 -4.333 3.600 13.733 1.00 1.05 O ATOM 896 CB ARG A 61 -5.822 3.199 10.831 1.00 1.00 C ATOM 897 CG ARG A 61 -6.978 3.381 11.829 1.00 1.17 C ATOM 898 CD ARG A 61 -8.329 3.057 11.178 1.00 2.13 C ATOM 899 NE ARG A 61 -9.368 2.746 12.174 1.00 2.46 N ATOM 900 CZ ARG A 61 -9.999 3.620 12.980 1.00 4.26 C ATOM 901 NH1 ARG A 61 -9.724 4.932 12.961 1.00 5.69 N ATOM 902 NH2 ARG A 61 -10.932 3.163 13.826 1.00 5.15 N ATOM 0 H ARG A 61 -3.731 2.980 9.532 1.00 0.87 H new ATOM 0 HA ARG A 61 -4.563 4.788 11.575 1.00 0.97 H new ATOM 0 HB2 ARG A 61 -6.068 3.716 9.903 1.00 1.00 H new ATOM 0 HB3 ARG A 61 -5.723 2.141 10.590 1.00 1.00 H new ATOM 0 HG2 ARG A 61 -6.822 2.733 12.692 1.00 1.17 H new ATOM 0 HG3 ARG A 61 -6.986 4.407 12.198 1.00 1.17 H new ATOM 0 HD2 ARG A 61 -8.651 3.904 10.573 1.00 2.13 H new ATOM 0 HD3 ARG A 61 -8.211 2.210 10.503 1.00 2.13 H new ATOM 0 HE ARG A 61 -9.638 1.766 12.262 1.00 2.46 H new ATOM 0 HH11 ARG A 61 -9.017 5.296 12.322 1.00 5.69 H new ATOM 0 HH12 ARG A 61 -10.222 5.566 13.586 1.00 5.69 H new ATOM 0 HH21 ARG A 61 -11.154 2.168 13.852 1.00 5.15 H new ATOM 0 HH22 ARG A 61 -11.421 3.810 14.444 1.00 5.15 H new ATOM 916 N ALA A 62 -3.430 1.884 12.599 1.00 0.78 N ATOM 917 CA ALA A 62 -2.801 1.277 13.774 1.00 0.79 C ATOM 918 C ALA A 62 -1.628 2.117 14.334 1.00 0.87 C ATOM 919 O ALA A 62 -1.293 1.962 15.512 1.00 0.95 O ATOM 920 CB ALA A 62 -2.402 -0.172 13.460 1.00 0.81 C ATOM 0 H ALA A 62 -3.306 1.352 11.738 1.00 0.78 H new ATOM 0 HA ALA A 62 -3.535 1.260 14.579 1.00 0.79 H new ATOM 0 HB1 ALA A 62 -1.935 -0.619 14.337 1.00 0.81 H new ATOM 0 HB2 ALA A 62 -3.290 -0.744 13.191 1.00 0.81 H new ATOM 0 HB3 ALA A 62 -1.698 -0.183 12.628 1.00 0.81 H new ATOM 926 N LEU A 63 -1.047 3.055 13.560 1.00 0.98 N ATOM 927 CA LEU A 63 -0.127 4.074 14.104 1.00 1.17 C ATOM 928 C LEU A 63 -0.851 5.371 14.513 1.00 1.38 C ATOM 929 O LEU A 63 -0.260 6.218 15.182 1.00 1.60 O ATOM 930 CB LEU A 63 1.037 4.366 13.129 1.00 1.29 C ATOM 931 CG LEU A 63 2.165 3.322 13.000 1.00 1.33 C ATOM 932 CD1 LEU A 63 2.688 2.830 14.349 1.00 1.59 C ATOM 933 CD2 LEU A 63 1.753 2.103 12.186 1.00 1.19 C ATOM 0 H LEU A 63 -1.199 3.128 12.554 1.00 0.98 H new ATOM 0 HA LEU A 63 0.296 3.651 15.015 1.00 1.17 H new ATOM 0 HB2 LEU A 63 0.610 4.517 12.138 1.00 1.29 H new ATOM 0 HB3 LEU A 63 1.491 5.311 13.428 1.00 1.29 H new ATOM 0 HG LEU A 63 2.959 3.858 12.480 1.00 1.33 H new ATOM 0 HD11 LEU A 63 3.479 2.098 14.187 1.00 1.59 H new ATOM 0 HD12 LEU A 63 3.084 3.673 14.915 1.00 1.59 H new ATOM 0 HD13 LEU A 63 1.874 2.367 14.908 1.00 1.59 H new ATOM 0 HD21 LEU A 63 2.587 1.404 12.130 1.00 1.19 H new ATOM 0 HD22 LEU A 63 0.903 1.616 12.665 1.00 1.19 H new ATOM 0 HD23 LEU A 63 1.473 2.415 11.180 1.00 1.19 H new