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 Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 163:sc= -0.102 (180deg=-0.41) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= -0.0748 X(o=-0.075,f=-0.075) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 56 HIS : no HE2:sc= -1.14 K(o=-1.1,f=-3.5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 78:sc= 1.22 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.888 1.144 6.281 1.00 1.31 N ATOM 432 CA PRO A 31 8.751 0.948 5.106 1.00 1.32 C ATOM 433 C PRO A 31 8.427 -0.306 4.268 1.00 1.04 C ATOM 434 O PRO A 31 8.675 -0.307 3.059 1.00 1.35 O ATOM 435 CB PRO A 31 10.189 0.922 5.652 1.00 1.35 C ATOM 436 CG PRO A 31 10.028 0.646 7.148 1.00 1.01 C ATOM 437 CD PRO A 31 8.716 1.358 7.464 1.00 1.27 C ATOM 0 HA PRO A 31 8.590 1.759 4.395 1.00 1.32 H new ATOM 0 HB2 PRO A 31 10.783 0.147 5.168 1.00 1.35 H new ATOM 0 HB3 PRO A 31 10.697 1.870 5.476 1.00 1.35 H new ATOM 0 HG2 PRO A 31 9.975 -0.421 7.362 1.00 1.01 H new ATOM 0 HG3 PRO A 31 10.859 1.046 7.728 1.00 1.01 H new ATOM 0 HD2 PRO A 31 8.246 0.946 8.357 1.00 1.27 H new ATOM 0 HD3 PRO A 31 8.876 2.420 7.649 1.00 1.27 H new ATOM 445 N GLU A 32 7.833 -1.360 4.840 1.00 0.65 N ATOM 446 CA GLU A 32 7.412 -2.536 4.062 1.00 0.51 C ATOM 447 C GLU A 32 6.156 -2.266 3.235 1.00 0.54 C ATOM 448 O GLU A 32 6.119 -2.649 2.062 1.00 0.51 O ATOM 449 CB GLU A 32 7.189 -3.763 4.959 1.00 0.66 C ATOM 450 CG GLU A 32 8.475 -4.250 5.632 1.00 1.71 C ATOM 451 CD GLU A 32 9.414 -4.932 4.631 1.00 2.96 C ATOM 452 OE1 GLU A 32 10.060 -4.232 3.817 1.00 4.16 O ATOM 453 OE2 GLU A 32 9.527 -6.180 4.650 1.00 3.82 O ATOM 0 H GLU A 32 7.632 -1.425 5.838 1.00 0.65 H new ATOM 0 HA GLU A 32 8.231 -2.749 3.375 1.00 0.51 H new ATOM 0 HB2 GLU A 32 6.454 -3.518 5.726 1.00 0.66 H new ATOM 0 HB3 GLU A 32 6.769 -4.572 4.362 1.00 0.66 H new ATOM 0 HG2 GLU A 32 8.986 -3.406 6.094 1.00 1.71 H new ATOM 0 HG3 GLU A 32 8.226 -4.948 6.431 1.00 1.71 H new ATOM 460 N THR A 33 5.161 -1.559 3.786 1.00 0.69 N ATOM 461 CA THR A 33 3.964 -1.193 3.011 1.00 0.83 C ATOM 462 C THR A 33 4.284 -0.125 1.965 1.00 0.92 C ATOM 463 O THR A 33 3.706 -0.155 0.882 1.00 0.91 O ATOM 464 CB THR A 33 2.768 -0.743 3.866 1.00 1.07 C ATOM 465 OG1 THR A 33 3.059 0.472 4.506 1.00 1.24 O ATOM 466 CG2 THR A 33 2.375 -1.764 4.931 1.00 1.13 C ATOM 0 H THR A 33 5.158 -1.232 4.752 1.00 0.69 H new ATOM 0 HA THR A 33 3.660 -2.116 2.516 1.00 0.83 H new ATOM 0 HB THR A 33 1.930 -0.633 3.178 1.00 1.07 H new ATOM 0 HG1 THR A 33 2.290 0.750 5.046 1.00 1.24 H new ATOM 0 HG21 THR A 33 1.525 -1.387 5.500 1.00 1.13 H new ATOM 0 HG22 THR A 33 2.102 -2.704 4.451 1.00 1.13 H new ATOM 0 HG23 THR A 33 3.217 -1.931 5.603 1.00 1.13 H new ATOM 474 N LYS A 34 5.272 0.750 2.225 1.00 1.10 N ATOM 475 CA LYS A 34 5.863 1.672 1.235 1.00 1.36 C ATOM 476 C LYS A 34 6.470 0.897 0.062 1.00 1.18 C ATOM 477 O LYS A 34 6.101 1.141 -1.087 1.00 1.21 O ATOM 478 CB LYS A 34 6.882 2.607 1.925 1.00 1.79 C ATOM 479 CG LYS A 34 7.897 3.216 0.943 1.00 2.03 C ATOM 480 CD LYS A 34 8.814 4.278 1.552 1.00 2.72 C ATOM 481 CE LYS A 34 9.875 4.629 0.500 1.00 3.06 C ATOM 482 NZ LYS A 34 10.737 5.760 0.919 1.00 3.82 N ATOM 0 H LYS A 34 5.692 0.839 3.150 1.00 1.10 H new ATOM 0 HA LYS A 34 5.078 2.301 0.815 1.00 1.36 H new ATOM 0 HB2 LYS A 34 6.346 3.410 2.430 1.00 1.79 H new ATOM 0 HB3 LYS A 34 7.417 2.049 2.693 1.00 1.79 H new ATOM 0 HG2 LYS A 34 8.512 2.415 0.534 1.00 2.03 H new ATOM 0 HG3 LYS A 34 7.354 3.659 0.108 1.00 2.03 H new ATOM 0 HD2 LYS A 34 8.243 5.164 1.831 1.00 2.72 H new ATOM 0 HD3 LYS A 34 9.285 3.903 2.461 1.00 2.72 H new ATOM 0 HE2 LYS A 34 10.496 3.754 0.309 1.00 3.06 H new ATOM 0 HE3 LYS A 34 9.382 4.881 -0.439 1.00 3.06 H new ATOM 0 HZ1 LYS A 34 11.436 5.958 0.175 1.00 3.82 H new ATOM 0 HZ2 LYS A 34 10.150 6.604 1.076 1.00 3.82 H new ATOM 0 HZ3 LYS A 34 11.230 5.513 1.801 1.00 3.82 H new ATOM 496 N LYS A 35 7.353 -0.074 0.339 1.00 1.07 N ATOM 497 CA LYS A 35 7.954 -0.934 -0.698 1.00 1.08 C ATOM 498 C LYS A 35 6.896 -1.685 -1.512 1.00 0.77 C ATOM 499 O LYS A 35 6.976 -1.711 -2.742 1.00 0.86 O ATOM 500 CB LYS A 35 8.970 -1.896 -0.045 1.00 1.22 C ATOM 501 CG LYS A 35 10.423 -1.459 -0.268 1.00 1.77 C ATOM 502 CD LYS A 35 10.775 -0.033 0.200 1.00 1.96 C ATOM 503 CE LYS A 35 12.223 0.327 -0.156 1.00 2.57 C ATOM 504 NZ LYS A 35 12.461 0.279 -1.618 1.00 3.64 N ATOM 0 H LYS A 35 7.671 -0.287 1.284 1.00 1.07 H new ATOM 0 HA LYS A 35 8.481 -0.299 -1.410 1.00 1.08 H new ATOM 0 HB2 LYS A 35 8.772 -1.955 1.025 1.00 1.22 H new ATOM 0 HB3 LYS A 35 8.829 -2.898 -0.451 1.00 1.22 H new ATOM 0 HG2 LYS A 35 11.077 -2.162 0.248 1.00 1.77 H new ATOM 0 HG3 LYS A 35 10.647 -1.537 -1.332 1.00 1.77 H new ATOM 0 HD2 LYS A 35 10.095 0.682 -0.263 1.00 1.96 H new ATOM 0 HD3 LYS A 35 10.633 0.044 1.278 1.00 1.96 H new ATOM 0 HE2 LYS A 35 12.451 1.326 0.216 1.00 2.57 H new ATOM 0 HE3 LYS A 35 12.902 -0.363 0.345 1.00 2.57 H new ATOM 0 HZ1 LYS A 35 13.336 0.793 -1.844 1.00 3.64 H new ATOM 0 HZ2 LYS A 35 12.553 -0.711 -1.922 1.00 3.64 H new ATOM 0 HZ3 LYS A 35 11.661 0.721 -2.115 1.00 3.64 H new ATOM 518 N ALA A 36 5.872 -2.207 -0.834 1.00 0.48 N ATOM 519 CA ALA A 36 4.756 -2.917 -1.446 1.00 0.33 C ATOM 520 C ALA A 36 3.843 -2.007 -2.295 1.00 0.33 C ATOM 521 O ALA A 36 3.416 -2.436 -3.369 1.00 0.29 O ATOM 522 CB ALA A 36 3.986 -3.635 -0.334 1.00 0.48 C ATOM 0 H ALA A 36 5.798 -2.144 0.181 1.00 0.48 H new ATOM 0 HA ALA A 36 5.149 -3.643 -2.158 1.00 0.33 H new ATOM 0 HB1 ALA A 36 3.143 -4.176 -0.765 1.00 0.48 H new ATOM 0 HB2 ALA A 36 4.648 -4.338 0.171 1.00 0.48 H new ATOM 0 HB3 ALA A 36 3.618 -2.903 0.385 1.00 0.48 H new ATOM 528 N ARG A 37 3.593 -0.756 -1.864 1.00 0.57 N ATOM 529 CA ARG A 37 2.914 0.305 -2.638 1.00 0.83 C ATOM 530 C ARG A 37 3.671 0.594 -3.928 1.00 0.88 C ATOM 531 O ARG A 37 3.113 0.404 -4.998 1.00 0.87 O ATOM 532 CB ARG A 37 2.776 1.601 -1.806 1.00 1.31 C ATOM 533 CG ARG A 37 1.392 1.812 -1.172 1.00 1.23 C ATOM 534 CD ARG A 37 0.275 2.074 -2.196 1.00 1.45 C ATOM 535 NE ARG A 37 0.543 3.287 -2.989 1.00 2.26 N ATOM 536 CZ ARG A 37 -0.250 4.365 -3.130 1.00 2.61 C ATOM 537 NH1 ARG A 37 -1.435 4.471 -2.510 1.00 2.79 N ATOM 538 NH2 ARG A 37 0.160 5.367 -3.919 1.00 3.65 N ATOM 0 H ARG A 37 3.868 -0.443 -0.933 1.00 0.57 H new ATOM 0 HA ARG A 37 1.915 -0.053 -2.886 1.00 0.83 H new ATOM 0 HB2 ARG A 37 3.525 1.590 -1.015 1.00 1.31 H new ATOM 0 HB3 ARG A 37 3.001 2.454 -2.447 1.00 1.31 H new ATOM 0 HG2 ARG A 37 1.134 0.931 -0.584 1.00 1.23 H new ATOM 0 HG3 ARG A 37 1.443 2.653 -0.481 1.00 1.23 H new ATOM 0 HD2 ARG A 37 0.182 1.216 -2.862 1.00 1.45 H new ATOM 0 HD3 ARG A 37 -0.678 2.180 -1.677 1.00 1.45 H new ATOM 0 HE ARG A 37 1.432 3.312 -3.488 1.00 2.26 H new ATOM 0 HH11 ARG A 37 -1.764 3.718 -1.906 1.00 2.79 H new ATOM 0 HH12 ARG A 37 -2.007 5.305 -2.643 1.00 2.79 H new ATOM 0 HH21 ARG A 37 1.058 5.304 -4.399 1.00 3.65 H new ATOM 0 HH22 ARG A 37 -0.426 6.193 -4.040 1.00 3.65 H new ATOM 552 N ASP A 38 4.944 0.972 -3.834 1.00 1.02 N ATOM 553 CA ASP A 38 5.820 1.304 -4.962 1.00 1.24 C ATOM 554 C ASP A 38 5.877 0.158 -5.985 1.00 1.11 C ATOM 555 O ASP A 38 5.725 0.393 -7.184 1.00 1.20 O ATOM 556 CB ASP A 38 7.202 1.638 -4.376 1.00 1.45 C ATOM 557 CG ASP A 38 8.282 1.931 -5.418 1.00 3.43 C ATOM 558 OD1 ASP A 38 8.121 2.889 -6.211 1.00 4.05 O ATOM 559 OD2 ASP A 38 9.321 1.228 -5.394 1.00 4.83 O ATOM 0 H ASP A 38 5.415 1.060 -2.934 1.00 1.02 H new ATOM 0 HA ASP A 38 5.435 2.162 -5.513 1.00 1.24 H new ATOM 0 HB2 ASP A 38 7.104 2.503 -3.720 1.00 1.45 H new ATOM 0 HB3 ASP A 38 7.531 0.804 -3.756 1.00 1.45 H new ATOM 564 N ALA A 39 5.988 -1.086 -5.505 1.00 0.94 N ATOM 565 CA ALA A 39 5.964 -2.285 -6.337 1.00 0.95 C ATOM 566 C ALA A 39 4.585 -2.572 -6.969 1.00 0.80 C ATOM 567 O ALA A 39 4.540 -2.946 -8.138 1.00 1.02 O ATOM 568 CB ALA A 39 6.461 -3.459 -5.490 1.00 0.93 C ATOM 0 H ALA A 39 6.099 -1.286 -4.511 1.00 0.94 H new ATOM 0 HA ALA A 39 6.624 -2.128 -7.190 1.00 0.95 H new ATOM 0 HB1 ALA A 39 6.453 -4.369 -6.089 1.00 0.93 H new ATOM 0 HB2 ALA A 39 7.477 -3.258 -5.150 1.00 0.93 H new ATOM 0 HB3 ALA A 39 5.808 -3.587 -4.627 1.00 0.93 H new ATOM 574 N CYS A 40 3.465 -2.364 -6.263 1.00 0.51 N ATOM 575 CA CYS A 40 2.117 -2.541 -6.830 1.00 0.41 C ATOM 576 C CYS A 40 1.774 -1.430 -7.841 1.00 0.42 C ATOM 577 O CYS A 40 1.190 -1.689 -8.894 1.00 0.49 O ATOM 578 CB CYS A 40 1.080 -2.631 -5.697 1.00 0.33 C ATOM 579 SG CYS A 40 -0.539 -3.302 -6.191 1.00 0.49 S ATOM 0 H CYS A 40 3.465 -2.069 -5.286 1.00 0.51 H new ATOM 0 HA CYS A 40 2.095 -3.478 -7.387 1.00 0.41 H new ATOM 0 HB2 CYS A 40 1.487 -3.253 -4.900 1.00 0.33 H new ATOM 0 HB3 CYS A 40 0.932 -1.635 -5.280 1.00 0.33 H new ATOM 584 N ILE A 41 2.207 -0.194 -7.576 1.00 0.55 N ATOM 585 CA ILE A 41 2.115 0.925 -8.520 1.00 0.75 C ATOM 586 C ILE A 41 2.968 0.650 -9.771 1.00 0.98 C ATOM 587 O ILE A 41 2.525 0.981 -10.871 1.00 1.06 O ATOM 588 CB ILE A 41 2.432 2.262 -7.800 1.00 1.06 C ATOM 589 CG1 ILE A 41 1.170 2.877 -7.146 1.00 1.10 C ATOM 590 CG2 ILE A 41 2.981 3.334 -8.756 1.00 1.40 C ATOM 591 CD1 ILE A 41 0.444 2.040 -6.085 1.00 0.97 C ATOM 0 H ILE A 41 2.637 0.062 -6.687 1.00 0.55 H new ATOM 0 HA ILE A 41 1.093 1.024 -8.887 1.00 0.75 H new ATOM 0 HB ILE A 41 3.179 2.000 -7.051 1.00 1.06 H new ATOM 0 HG12 ILE A 41 1.455 3.825 -6.690 1.00 1.10 H new ATOM 0 HG13 ILE A 41 0.458 3.107 -7.939 1.00 1.10 H new ATOM 0 HG21 ILE A 41 3.185 4.248 -8.199 1.00 1.40 H new ATOM 0 HG22 ILE A 41 3.902 2.975 -9.215 1.00 1.40 H new ATOM 0 HG23 ILE A 41 2.245 3.540 -9.533 1.00 1.40 H new ATOM 0 HD11 ILE A 41 -0.419 2.593 -5.714 1.00 0.97 H new ATOM 0 HD12 ILE A 41 0.111 1.101 -6.527 1.00 0.97 H new ATOM 0 HD13 ILE A 41 1.124 1.831 -5.259 1.00 0.97 H new ATOM 603 N ILE A 42 4.121 -0.025 -9.638 1.00 1.16 N ATOM 604 CA ILE A 42 4.866 -0.545 -10.808 1.00 1.51 C ATOM 605 C ILE A 42 4.107 -1.688 -11.520 1.00 1.53 C ATOM 606 O ILE A 42 4.016 -1.691 -12.747 1.00 1.77 O ATOM 607 CB ILE A 42 6.313 -0.934 -10.409 1.00 1.77 C ATOM 608 CG1 ILE A 42 7.141 0.341 -10.123 1.00 1.95 C ATOM 609 CG2 ILE A 42 7.021 -1.758 -11.504 1.00 2.08 C ATOM 610 CD1 ILE A 42 8.429 0.092 -9.326 1.00 2.75 C ATOM 0 H ILE A 42 4.560 -0.225 -8.739 1.00 1.16 H new ATOM 0 HA ILE A 42 4.942 0.256 -11.543 1.00 1.51 H new ATOM 0 HB ILE A 42 6.243 -1.553 -9.514 1.00 1.77 H new ATOM 0 HG12 ILE A 42 7.400 0.812 -11.071 1.00 1.95 H new ATOM 0 HG13 ILE A 42 6.519 1.049 -9.574 1.00 1.95 H new ATOM 0 HG21 ILE A 42 8.031 -2.006 -11.177 1.00 2.08 H new ATOM 0 HG22 ILE A 42 6.463 -2.676 -11.686 1.00 2.08 H new ATOM 0 HG23 ILE A 42 7.070 -1.175 -12.424 1.00 2.08 H new ATOM 0 HD11 ILE A 42 8.949 1.037 -9.170 1.00 2.75 H new ATOM 0 HD12 ILE A 42 8.180 -0.349 -8.361 1.00 2.75 H new ATOM 0 HD13 ILE A 42 9.074 -0.589 -9.881 1.00 2.75 H new ATOM 622 N GLU A 43 3.533 -2.650 -10.791 1.00 1.37 N ATOM 623 CA GLU A 43 2.840 -3.813 -11.377 1.00 1.56 C ATOM 624 C GLU A 43 1.510 -3.477 -12.075 1.00 1.37 C ATOM 625 O GLU A 43 1.178 -4.117 -13.078 1.00 1.78 O ATOM 626 CB GLU A 43 2.552 -4.866 -10.295 1.00 1.71 C ATOM 627 CG GLU A 43 3.758 -5.738 -9.932 1.00 2.14 C ATOM 628 CD GLU A 43 3.323 -6.853 -8.976 1.00 3.38 C ATOM 629 OE1 GLU A 43 3.325 -6.656 -7.741 1.00 4.68 O ATOM 630 OE2 GLU A 43 2.959 -7.954 -9.460 1.00 4.01 O ATOM 0 H GLU A 43 3.533 -2.648 -9.771 1.00 1.37 H new ATOM 0 HA GLU A 43 3.523 -4.191 -12.138 1.00 1.56 H new ATOM 0 HB2 GLU A 43 2.200 -4.360 -9.396 1.00 1.71 H new ATOM 0 HB3 GLU A 43 1.742 -5.510 -10.637 1.00 1.71 H new ATOM 0 HG2 GLU A 43 4.192 -6.169 -10.834 1.00 2.14 H new ATOM 0 HG3 GLU A 43 4.532 -5.128 -9.466 1.00 2.14 H new ATOM 637 N LYS A 44 0.727 -2.527 -11.546 1.00 0.84 N ATOM 638 CA LYS A 44 -0.636 -2.194 -12.012 1.00 0.73 C ATOM 639 C LYS A 44 -0.949 -0.694 -12.034 1.00 0.56 C ATOM 640 O LYS A 44 -1.560 -0.221 -12.998 1.00 0.87 O ATOM 641 CB LYS A 44 -1.672 -2.885 -11.109 1.00 0.99 C ATOM 642 CG LYS A 44 -1.741 -4.412 -11.249 1.00 1.65 C ATOM 643 CD LYS A 44 -2.870 -4.959 -10.365 1.00 1.91 C ATOM 644 CE LYS A 44 -3.211 -6.413 -10.712 1.00 3.00 C ATOM 645 NZ LYS A 44 -4.491 -6.815 -10.082 1.00 4.03 N ATOM 0 H LYS A 44 1.028 -1.950 -10.760 1.00 0.84 H new ATOM 0 HA LYS A 44 -0.687 -2.547 -13.042 1.00 0.73 H new ATOM 0 HB2 LYS A 44 -1.447 -2.641 -10.071 1.00 0.99 H new ATOM 0 HB3 LYS A 44 -2.656 -2.471 -11.328 1.00 0.99 H new ATOM 0 HG2 LYS A 44 -1.916 -4.684 -12.290 1.00 1.65 H new ATOM 0 HG3 LYS A 44 -0.790 -4.857 -10.958 1.00 1.65 H new ATOM 0 HD2 LYS A 44 -2.575 -4.895 -9.318 1.00 1.91 H new ATOM 0 HD3 LYS A 44 -3.758 -4.339 -10.485 1.00 1.91 H new ATOM 0 HE2 LYS A 44 -3.281 -6.527 -11.794 1.00 3.00 H new ATOM 0 HE3 LYS A 44 -2.411 -7.071 -10.373 1.00 3.00 H new ATOM 0 HZ1 LYS A 44 -4.704 -7.802 -10.329 1.00 4.03 H new ATOM 0 HZ2 LYS A 44 -4.413 -6.726 -9.049 1.00 4.03 H new ATOM 0 HZ3 LYS A 44 -5.256 -6.199 -10.426 1.00 4.03 H new ATOM 659 N GLY A 45 -0.564 0.040 -10.988 1.00 0.54 N ATOM 660 CA GLY A 45 -0.922 1.451 -10.786 1.00 0.67 C ATOM 661 C GLY A 45 -1.863 1.703 -9.596 1.00 0.83 C ATOM 662 O GLY A 45 -2.450 0.785 -9.027 1.00 0.91 O ATOM 0 H GLY A 45 0.018 -0.336 -10.240 1.00 0.54 H new ATOM 0 HA2 GLY A 45 -0.009 2.028 -10.640 1.00 0.67 H new ATOM 0 HA3 GLY A 45 -1.395 1.827 -11.693 1.00 0.67 H new ATOM 666 N GLU A 46 -1.995 2.973 -9.213 1.00 1.10 N ATOM 667 CA GLU A 46 -2.669 3.428 -7.987 1.00 1.44 C ATOM 668 C GLU A 46 -4.148 3.026 -7.908 1.00 1.58 C ATOM 669 O GLU A 46 -4.624 2.567 -6.869 1.00 1.75 O ATOM 670 CB GLU A 46 -2.609 4.962 -7.923 1.00 1.78 C ATOM 671 CG GLU A 46 -1.197 5.556 -7.841 1.00 1.97 C ATOM 672 CD GLU A 46 -1.193 7.066 -8.120 1.00 2.72 C ATOM 673 OE1 GLU A 46 -2.191 7.765 -7.810 1.00 2.82 O ATOM 674 OE2 GLU A 46 -0.177 7.556 -8.669 1.00 4.10 O ATOM 0 H GLU A 46 -1.623 3.745 -9.766 1.00 1.10 H new ATOM 0 HA GLU A 46 -2.147 2.950 -7.158 1.00 1.44 H new ATOM 0 HB2 GLU A 46 -3.106 5.366 -8.805 1.00 1.78 H new ATOM 0 HB3 GLU A 46 -3.178 5.296 -7.055 1.00 1.78 H new ATOM 0 HG2 GLU A 46 -0.782 5.369 -6.851 1.00 1.97 H new ATOM 0 HG3 GLU A 46 -0.549 5.053 -8.559 1.00 1.97 H new ATOM 681 N GLU A 47 -4.882 3.177 -9.009 1.00 1.66 N ATOM 682 CA GLU A 47 -6.335 2.968 -9.096 1.00 2.09 C ATOM 683 C GLU A 47 -6.699 1.502 -9.392 1.00 1.95 C ATOM 684 O GLU A 47 -7.816 1.193 -9.817 1.00 2.43 O ATOM 685 CB GLU A 47 -6.951 3.935 -10.125 1.00 2.69 C ATOM 686 CG GLU A 47 -6.527 5.405 -9.966 1.00 4.43 C ATOM 687 CD GLU A 47 -6.798 5.964 -8.565 1.00 6.21 C ATOM 688 OE1 GLU A 47 -7.904 5.740 -8.013 1.00 6.87 O ATOM 689 OE2 GLU A 47 -5.927 6.689 -8.022 1.00 7.61 O ATOM 0 H GLU A 47 -4.471 3.458 -9.899 1.00 1.66 H new ATOM 0 HA GLU A 47 -6.764 3.191 -8.119 1.00 2.09 H new ATOM 0 HB2 GLU A 47 -6.679 3.600 -11.126 1.00 2.69 H new ATOM 0 HB3 GLU A 47 -8.037 3.875 -10.053 1.00 2.69 H new ATOM 0 HG2 GLU A 47 -5.463 5.495 -10.187 1.00 4.43 H new ATOM 0 HG3 GLU A 47 -7.058 6.011 -10.701 1.00 4.43 H new ATOM 696 N HIS A 48 -5.735 0.599 -9.186 1.00 1.66 N ATOM 697 CA HIS A 48 -5.802 -0.840 -9.456 1.00 1.60 C ATOM 698 C HIS A 48 -5.177 -1.697 -8.332 1.00 1.18 C ATOM 699 O HIS A 48 -5.115 -2.922 -8.458 1.00 1.31 O ATOM 700 CB HIS A 48 -5.109 -1.090 -10.800 1.00 1.89 C ATOM 701 CG HIS A 48 -5.739 -0.347 -11.950 1.00 2.51 C ATOM 702 ND1 HIS A 48 -5.238 0.779 -12.567 1.00 3.12 N ATOM 703 CD2 HIS A 48 -6.915 -0.664 -12.574 1.00 3.02 C ATOM 704 CE1 HIS A 48 -6.072 1.110 -13.564 1.00 3.54 C ATOM 705 NE2 HIS A 48 -7.099 0.244 -13.623 1.00 3.47 N ATOM 0 H HIS A 48 -4.830 0.871 -8.802 1.00 1.66 H new ATOM 0 HA HIS A 48 -6.847 -1.146 -9.496 1.00 1.60 H new ATOM 0 HB2 HIS A 48 -4.062 -0.798 -10.719 1.00 1.89 H new ATOM 0 HB3 HIS A 48 -5.126 -2.158 -11.015 1.00 1.89 H new ATOM 0 HD2 HIS A 48 -7.581 -1.470 -12.305 1.00 3.02 H new ATOM 0 HE1 HIS A 48 -5.938 1.953 -14.226 1.00 3.54 H new ATOM 0 HE2 HIS A 48 -7.862 0.248 -14.300 1.00 3.47 H new ATOM 713 N CYS A 49 -4.731 -1.051 -7.245 1.00 0.86 N ATOM 714 CA CYS A 49 -4.070 -1.639 -6.075 1.00 0.55 C ATOM 715 C CYS A 49 -4.879 -1.420 -4.776 1.00 0.51 C ATOM 716 O CYS A 49 -4.300 -1.221 -3.706 1.00 0.43 O ATOM 717 CB CYS A 49 -2.634 -1.087 -5.992 1.00 0.41 C ATOM 718 SG CYS A 49 -1.494 -1.806 -7.200 1.00 0.40 S ATOM 0 H CYS A 49 -4.829 -0.040 -7.156 1.00 0.86 H new ATOM 0 HA CYS A 49 -4.020 -2.722 -6.191 1.00 0.55 H new ATOM 0 HB2 CYS A 49 -2.663 -0.007 -6.134 1.00 0.41 H new ATOM 0 HB3 CYS A 49 -2.245 -1.266 -4.990 1.00 0.41 H new ATOM 723 N GLY A 50 -6.215 -1.447 -4.845 1.00 0.58 N ATOM 724 CA GLY A 50 -7.116 -1.225 -3.705 1.00 0.51 C ATOM 725 C GLY A 50 -6.853 -2.117 -2.480 1.00 0.37 C ATOM 726 O GLY A 50 -7.014 -1.651 -1.351 1.00 0.41 O ATOM 0 H GLY A 50 -6.713 -1.628 -5.716 1.00 0.58 H new ATOM 0 HA2 GLY A 50 -7.038 -0.182 -3.398 1.00 0.51 H new ATOM 0 HA3 GLY A 50 -8.142 -1.384 -4.037 1.00 0.51 H new ATOM 730 N HIS A 51 -6.350 -3.346 -2.672 1.00 0.43 N ATOM 731 CA HIS A 51 -5.888 -4.225 -1.582 1.00 0.56 C ATOM 732 C HIS A 51 -4.681 -3.658 -0.808 1.00 0.44 C ATOM 733 O HIS A 51 -4.539 -3.884 0.396 1.00 0.47 O ATOM 734 CB HIS A 51 -5.443 -5.572 -2.166 1.00 1.10 C ATOM 735 CG HIS A 51 -6.492 -6.432 -2.817 1.00 1.89 C ATOM 736 ND1 HIS A 51 -7.849 -6.212 -2.914 1.00 2.58 N ATOM 737 CD2 HIS A 51 -6.232 -7.632 -3.416 1.00 3.17 C ATOM 738 CE1 HIS A 51 -8.391 -7.261 -3.559 1.00 3.48 C ATOM 739 NE2 HIS A 51 -7.438 -8.148 -3.905 1.00 3.89 N ATOM 0 H HIS A 51 -6.251 -3.764 -3.597 1.00 0.43 H new ATOM 0 HA HIS A 51 -6.730 -4.320 -0.897 1.00 0.56 H new ATOM 0 HB2 HIS A 51 -4.664 -5.377 -2.903 1.00 1.10 H new ATOM 0 HB3 HIS A 51 -4.985 -6.151 -1.364 1.00 1.10 H new ATOM 0 HD2 HIS A 51 -5.263 -8.102 -3.498 1.00 3.17 H new ATOM 0 HE1 HIS A 51 -9.444 -7.376 -3.770 1.00 3.48 H new ATOM 0 HE2 HIS A 51 -7.569 -9.019 -4.419 1.00 3.89 H new ATOM 747 N LEU A 52 -3.793 -2.940 -1.503 1.00 0.58 N ATOM 748 CA LEU A 52 -2.588 -2.330 -0.943 1.00 0.64 C ATOM 749 C LEU A 52 -2.938 -1.038 -0.192 1.00 0.57 C ATOM 750 O LEU A 52 -2.394 -0.776 0.883 1.00 0.57 O ATOM 751 CB LEU A 52 -1.580 -2.070 -2.087 1.00 0.87 C ATOM 752 CG LEU A 52 -0.123 -2.481 -1.803 1.00 0.92 C ATOM 753 CD1 LEU A 52 0.373 -2.015 -0.434 1.00 0.96 C ATOM 754 CD2 LEU A 52 0.054 -3.995 -1.910 1.00 1.17 C ATOM 0 H LEU A 52 -3.899 -2.763 -2.502 1.00 0.58 H new ATOM 0 HA LEU A 52 -2.131 -3.006 -0.220 1.00 0.64 H new ATOM 0 HB2 LEU A 52 -1.921 -2.603 -2.975 1.00 0.87 H new ATOM 0 HB3 LEU A 52 -1.598 -1.007 -2.327 1.00 0.87 H new ATOM 0 HG LEU A 52 0.478 -1.983 -2.564 1.00 0.92 H new ATOM 0 HD11 LEU A 52 1.405 -2.335 -0.293 1.00 0.96 H new ATOM 0 HD12 LEU A 52 0.319 -0.928 -0.378 1.00 0.96 H new ATOM 0 HD13 LEU A 52 -0.251 -2.450 0.347 1.00 0.96 H new ATOM 0 HD21 LEU A 52 1.092 -4.255 -1.704 1.00 1.17 H new ATOM 0 HD22 LEU A 52 -0.594 -4.489 -1.186 1.00 1.17 H new ATOM 0 HD23 LEU A 52 -0.210 -4.322 -2.916 1.00 1.17 H new ATOM 766 N ILE A 53 -3.896 -0.266 -0.727 1.00 0.61 N ATOM 767 CA ILE A 53 -4.513 0.859 -0.012 1.00 0.77 C ATOM 768 C ILE A 53 -5.186 0.344 1.266 1.00 0.68 C ATOM 769 O ILE A 53 -4.963 0.924 2.324 1.00 0.83 O ATOM 770 CB ILE A 53 -5.463 1.683 -0.919 1.00 1.00 C ATOM 771 CG1 ILE A 53 -4.710 2.649 -1.869 1.00 1.47 C ATOM 772 CG2 ILE A 53 -6.406 2.567 -0.078 1.00 1.37 C ATOM 773 CD1 ILE A 53 -3.834 2.007 -2.951 1.00 1.46 C ATOM 0 H ILE A 53 -4.264 -0.405 -1.668 1.00 0.61 H new ATOM 0 HA ILE A 53 -3.734 1.562 0.282 1.00 0.77 H new ATOM 0 HB ILE A 53 -6.008 0.938 -1.499 1.00 1.00 H new ATOM 0 HG12 ILE A 53 -5.446 3.285 -2.360 1.00 1.47 H new ATOM 0 HG13 ILE A 53 -4.080 3.300 -1.263 1.00 1.47 H new ATOM 0 HG21 ILE A 53 -7.061 3.133 -0.740 1.00 1.37 H new ATOM 0 HG22 ILE A 53 -7.009 1.937 0.576 1.00 1.37 H new ATOM 0 HG23 ILE A 53 -5.816 3.257 0.526 1.00 1.37 H new ATOM 0 HD11 ILE A 53 -3.363 2.788 -3.548 1.00 1.46 H new ATOM 0 HD12 ILE A 53 -3.064 1.395 -2.480 1.00 1.46 H new ATOM 0 HD13 ILE A 53 -4.452 1.381 -3.595 1.00 1.46 H new ATOM 785 N GLU A 54 -5.920 -0.776 1.204 1.00 0.57 N ATOM 786 CA GLU A 54 -6.558 -1.381 2.383 1.00 0.72 C ATOM 787 C GLU A 54 -5.523 -1.748 3.454 1.00 0.61 C ATOM 788 O GLU A 54 -5.660 -1.377 4.623 1.00 0.73 O ATOM 789 CB GLU A 54 -7.409 -2.605 1.992 1.00 0.87 C ATOM 790 CG GLU A 54 -8.356 -2.985 3.137 1.00 1.02 C ATOM 791 CD GLU A 54 -9.075 -4.306 2.865 1.00 1.45 C ATOM 792 OE1 GLU A 54 -10.062 -4.348 2.088 1.00 1.61 O ATOM 793 OE2 GLU A 54 -8.665 -5.339 3.447 1.00 2.68 O ATOM 0 H GLU A 54 -6.088 -1.287 0.338 1.00 0.57 H new ATOM 0 HA GLU A 54 -7.226 -0.634 2.812 1.00 0.72 H new ATOM 0 HB2 GLU A 54 -7.985 -2.384 1.093 1.00 0.87 H new ATOM 0 HB3 GLU A 54 -6.759 -3.447 1.754 1.00 0.87 H new ATOM 0 HG2 GLU A 54 -7.790 -3.064 4.065 1.00 1.02 H new ATOM 0 HG3 GLU A 54 -9.092 -2.193 3.278 1.00 1.02 H new ATOM 800 N ALA A 55 -4.440 -2.400 3.032 1.00 0.44 N ATOM 801 CA ALA A 55 -3.359 -2.798 3.920 1.00 0.45 C ATOM 802 C ALA A 55 -2.688 -1.596 4.607 1.00 0.42 C ATOM 803 O ALA A 55 -2.475 -1.645 5.822 1.00 0.50 O ATOM 804 CB ALA A 55 -2.366 -3.647 3.127 1.00 0.58 C ATOM 0 H ALA A 55 -4.291 -2.666 2.059 1.00 0.44 H new ATOM 0 HA ALA A 55 -3.768 -3.394 4.735 1.00 0.45 H new ATOM 0 HB1 ALA A 55 -1.548 -3.954 3.779 1.00 0.58 H new ATOM 0 HB2 ALA A 55 -2.872 -4.531 2.739 1.00 0.58 H new ATOM 0 HB3 ALA A 55 -1.969 -3.062 2.297 1.00 0.58 H new ATOM 810 N HIS A 56 -2.388 -0.505 3.887 1.00 0.53 N ATOM 811 CA HIS A 56 -1.720 0.656 4.462 1.00 0.73 C ATOM 812 C HIS A 56 -2.653 1.587 5.264 1.00 0.73 C ATOM 813 O HIS A 56 -2.242 2.124 6.299 1.00 0.81 O ATOM 814 CB HIS A 56 -0.882 1.324 3.366 1.00 0.85 C ATOM 815 CG HIS A 56 -1.526 2.314 2.429 1.00 1.51 C ATOM 816 ND1 HIS A 56 -2.027 3.562 2.735 1.00 1.83 N ATOM 817 CD2 HIS A 56 -1.442 2.252 1.068 1.00 3.37 C ATOM 818 CE1 HIS A 56 -2.276 4.211 1.587 1.00 3.14 C ATOM 819 NE2 HIS A 56 -1.912 3.459 0.533 1.00 4.31 N ATOM 0 H HIS A 56 -2.603 -0.409 2.895 1.00 0.53 H new ATOM 0 HA HIS A 56 -1.034 0.334 5.245 1.00 0.73 H new ATOM 0 HB2 HIS A 56 -0.052 1.833 3.856 1.00 0.85 H new ATOM 0 HB3 HIS A 56 -0.453 0.530 2.755 1.00 0.85 H new ATOM 0 HD1 HIS A 56 -2.182 3.929 3.674 1.00 1.83 H new ATOM 0 HD2 HIS A 56 -1.074 1.412 0.498 1.00 3.37 H new ATOM 0 HE1 HIS A 56 -2.708 5.198 1.519 1.00 3.14 H new ATOM 827 N LYS A 57 -3.940 1.702 4.895 1.00 0.76 N ATOM 828 CA LYS A 57 -4.922 2.438 5.715 1.00 0.95 C ATOM 829 C LYS A 57 -5.227 1.723 7.033 1.00 0.92 C ATOM 830 O LYS A 57 -5.254 2.369 8.076 1.00 1.04 O ATOM 831 CB LYS A 57 -6.173 2.829 4.905 1.00 1.09 C ATOM 832 CG LYS A 57 -7.173 1.702 4.612 1.00 1.05 C ATOM 833 CD LYS A 57 -8.351 2.216 3.766 1.00 1.30 C ATOM 834 CE LYS A 57 -9.249 1.048 3.348 1.00 2.81 C ATOM 835 NZ LYS A 57 -10.527 1.495 2.757 1.00 2.91 N ATOM 0 H LYS A 57 -4.324 1.298 4.041 1.00 0.76 H new ATOM 0 HA LYS A 57 -4.463 3.383 6.007 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -6.696 3.619 5.444 1.00 1.09 H new ATOM 0 HB3 LYS A 57 -5.847 3.253 3.955 1.00 1.09 H new ATOM 0 HG2 LYS A 57 -6.669 0.892 4.086 1.00 1.05 H new ATOM 0 HG3 LYS A 57 -7.546 1.290 5.549 1.00 1.05 H new ATOM 0 HD2 LYS A 57 -8.929 2.943 4.337 1.00 1.30 H new ATOM 0 HD3 LYS A 57 -7.976 2.731 2.882 1.00 1.30 H new ATOM 0 HE2 LYS A 57 -8.718 0.426 2.627 1.00 2.81 H new ATOM 0 HE3 LYS A 57 -9.454 0.423 4.217 1.00 2.81 H new ATOM 0 HZ1 LYS A 57 -11.096 0.666 2.492 1.00 2.91 H new ATOM 0 HZ2 LYS A 57 -11.050 2.066 3.452 1.00 2.91 H new ATOM 0 HZ3 LYS A 57 -10.336 2.069 1.911 1.00 2.91 H new ATOM 849 N GLU A 58 -5.337 0.392 7.028 1.00 0.81 N ATOM 850 CA GLU A 58 -5.459 -0.399 8.267 1.00 0.85 C ATOM 851 C GLU A 58 -4.128 -0.472 9.056 1.00 0.79 C ATOM 852 O GLU A 58 -4.135 -0.482 10.293 1.00 0.96 O ATOM 853 CB GLU A 58 -6.064 -1.786 7.970 1.00 0.95 C ATOM 854 CG GLU A 58 -7.537 -1.676 7.521 1.00 1.07 C ATOM 855 CD GLU A 58 -8.257 -3.022 7.326 1.00 1.30 C ATOM 856 OE1 GLU A 58 -7.616 -4.100 7.255 1.00 2.00 O ATOM 857 OE2 GLU A 58 -9.512 -3.032 7.251 1.00 2.23 O ATOM 0 H GLU A 58 -5.345 -0.169 6.176 1.00 0.81 H new ATOM 0 HA GLU A 58 -6.153 0.119 8.928 1.00 0.85 H new ATOM 0 HB2 GLU A 58 -5.481 -2.279 7.192 1.00 0.95 H new ATOM 0 HB3 GLU A 58 -6.000 -2.411 8.861 1.00 0.95 H new ATOM 0 HG2 GLU A 58 -8.084 -1.092 8.260 1.00 1.07 H new ATOM 0 HG3 GLU A 58 -7.575 -1.121 6.584 1.00 1.07 H new ATOM 864 N SER A 59 -2.973 -0.396 8.381 1.00 0.61 N ATOM 865 CA SER A 59 -1.666 -0.222 9.046 1.00 0.64 C ATOM 866 C SER A 59 -1.582 1.090 9.825 1.00 0.81 C ATOM 867 O SER A 59 -1.025 1.102 10.919 1.00 0.87 O ATOM 868 CB SER A 59 -0.505 -0.224 8.052 1.00 0.76 C ATOM 869 OG SER A 59 -0.337 -1.496 7.462 1.00 1.61 O ATOM 0 H SER A 59 -2.914 -0.453 7.364 1.00 0.61 H new ATOM 0 HA SER A 59 -1.585 -1.071 9.725 1.00 0.64 H new ATOM 0 HB2 SER A 59 -0.687 0.518 7.275 1.00 0.76 H new ATOM 0 HB3 SER A 59 0.413 0.067 8.562 1.00 0.76 H new ATOM 0 HG SER A 59 -1.015 -1.626 6.767 1.00 1.61 H new ATOM 875 N MET A 60 -2.153 2.185 9.309 1.00 1.03 N ATOM 876 CA MET A 60 -2.231 3.455 10.050 1.00 1.36 C ATOM 877 C MET A 60 -3.453 3.558 10.976 1.00 1.50 C ATOM 878 O MET A 60 -3.408 4.317 11.946 1.00 1.72 O ATOM 879 CB MET A 60 -2.058 4.651 9.103 1.00 1.53 C ATOM 880 CG MET A 60 -0.584 5.047 8.960 1.00 1.70 C ATOM 881 SD MET A 60 0.563 3.724 8.473 1.00 1.83 S ATOM 882 CE MET A 60 2.143 4.524 8.856 1.00 2.57 C ATOM 0 H MET A 60 -2.570 2.219 8.379 1.00 1.03 H new ATOM 0 HA MET A 60 -1.389 3.477 10.742 1.00 1.36 H new ATOM 0 HB2 MET A 60 -2.466 4.402 8.123 1.00 1.53 H new ATOM 0 HB3 MET A 60 -2.629 5.500 9.479 1.00 1.53 H new ATOM 0 HG2 MET A 60 -0.515 5.848 8.224 1.00 1.70 H new ATOM 0 HG3 MET A 60 -0.247 5.459 9.911 1.00 1.70 H new ATOM 0 HE1 MET A 60 2.962 3.846 8.615 1.00 2.57 H new ATOM 0 HE2 MET A 60 2.242 5.436 8.267 1.00 2.57 H new ATOM 0 HE3 MET A 60 2.177 4.772 9.917 1.00 2.57 H new ATOM 892 N ARG A 61 -4.484 2.715 10.804 1.00 1.45 N ATOM 893 CA ARG A 61 -5.480 2.443 11.860 1.00 1.70 C ATOM 894 C ARG A 61 -4.830 1.808 13.088 1.00 1.59 C ATOM 895 O ARG A 61 -5.215 2.154 14.206 1.00 1.86 O ATOM 896 CB ARG A 61 -6.599 1.554 11.298 1.00 1.81 C ATOM 897 CG ARG A 61 -7.794 1.416 12.249 1.00 2.09 C ATOM 898 CD ARG A 61 -8.900 0.578 11.594 1.00 2.44 C ATOM 899 NE ARG A 61 -9.956 0.232 12.559 1.00 2.80 N ATOM 900 CZ ARG A 61 -11.115 0.889 12.749 1.00 3.89 C ATOM 901 NH1 ARG A 61 -11.445 1.975 12.034 1.00 5.01 N ATOM 902 NH2 ARG A 61 -11.967 0.443 13.682 1.00 4.86 N ATOM 0 H ARG A 61 -4.652 2.205 9.937 1.00 1.45 H new ATOM 0 HA ARG A 61 -5.913 3.389 12.184 1.00 1.70 H new ATOM 0 HB2 ARG A 61 -6.943 1.969 10.350 1.00 1.81 H new ATOM 0 HB3 ARG A 61 -6.196 0.564 11.085 1.00 1.81 H new ATOM 0 HG2 ARG A 61 -7.475 0.946 13.179 1.00 2.09 H new ATOM 0 HG3 ARG A 61 -8.179 2.403 12.506 1.00 2.09 H new ATOM 0 HD2 ARG A 61 -9.333 1.132 10.762 1.00 2.44 H new ATOM 0 HD3 ARG A 61 -8.470 -0.334 11.180 1.00 2.44 H new ATOM 0 HE ARG A 61 -9.793 -0.588 13.143 1.00 2.80 H new ATOM 0 HH11 ARG A 61 -10.809 2.328 11.319 1.00 5.01 H new ATOM 0 HH12 ARG A 61 -12.332 2.448 12.205 1.00 5.01 H new ATOM 0 HH21 ARG A 61 -11.732 -0.382 14.234 1.00 4.86 H new ATOM 0 HH22 ARG A 61 -12.850 0.928 13.840 1.00 4.86 H new ATOM 916 N ALA A 62 -3.771 1.011 12.906 1.00 1.21 N ATOM 917 CA ALA A 62 -2.929 0.562 14.023 1.00 1.09 C ATOM 918 C ALA A 62 -2.240 1.706 14.807 1.00 1.18 C ATOM 919 O ALA A 62 -1.849 1.482 15.957 1.00 1.23 O ATOM 920 CB ALA A 62 -1.913 -0.485 13.556 1.00 0.94 C ATOM 0 H ALA A 62 -3.475 0.663 11.994 1.00 1.21 H new ATOM 0 HA ALA A 62 -3.612 0.101 14.737 1.00 1.09 H new ATOM 0 HB1 ALA A 62 -1.302 -0.801 14.401 1.00 0.94 H new ATOM 0 HB2 ALA A 62 -2.440 -1.347 13.147 1.00 0.94 H new ATOM 0 HB3 ALA A 62 -1.273 -0.053 12.787 1.00 0.94 H new ATOM 926 N LEU A 63 -2.136 2.926 14.252 1.00 1.42 N ATOM 927 CA LEU A 63 -1.650 4.117 14.974 1.00 1.81 C ATOM 928 C LEU A 63 -2.790 5.045 15.452 1.00 2.20 C ATOM 929 O LEU A 63 -2.554 5.955 16.254 1.00 2.56 O ATOM 930 CB LEU A 63 -0.606 4.882 14.134 1.00 1.93 C ATOM 931 CG LEU A 63 0.779 4.228 13.942 1.00 1.88 C ATOM 932 CD1 LEU A 63 1.336 3.550 15.198 1.00 2.11 C ATOM 933 CD2 LEU A 63 0.770 3.189 12.829 1.00 1.54 C ATOM 0 H LEU A 63 -2.389 3.116 13.282 1.00 1.42 H new ATOM 0 HA LEU A 63 -1.162 3.756 15.879 1.00 1.81 H new ATOM 0 HB2 LEU A 63 -1.034 5.058 13.147 1.00 1.93 H new ATOM 0 HB3 LEU A 63 -0.455 5.858 14.595 1.00 1.93 H new ATOM 0 HG LEU A 63 1.425 5.068 13.687 1.00 1.88 H new ATOM 0 HD11 LEU A 63 2.311 3.117 14.976 1.00 2.11 H new ATOM 0 HD12 LEU A 63 1.440 4.287 15.994 1.00 2.11 H new ATOM 0 HD13 LEU A 63 0.654 2.763 15.519 1.00 2.11 H new ATOM 0 HD21 LEU A 63 1.765 2.755 12.729 1.00 1.54 H new ATOM 0 HD22 LEU A 63 0.054 2.404 13.070 1.00 1.54 H new ATOM 0 HD23 LEU A 63 0.485 3.664 11.890 1.00 1.54 H new