USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=2 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 177:sc= 0.427 USER MOD Set 1.2: A 59 SER OG : rot 53:sc= 1.6 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 HD1:sc= -0.0347 K(o=-0.035,f=-2!) USER MOD Single : A 51 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.13) USER MOD Single : A 56 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.028) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.414 0.276 6.809 1.00 0.84 N ATOM 432 CA PRO A 31 8.002 0.634 5.518 1.00 0.86 C ATOM 433 C PRO A 31 7.843 -0.444 4.435 1.00 0.70 C ATOM 434 O PRO A 31 7.819 -0.110 3.252 1.00 0.75 O ATOM 435 CB PRO A 31 9.478 0.915 5.815 1.00 1.01 C ATOM 436 CG PRO A 31 9.762 0.091 7.070 1.00 0.97 C ATOM 437 CD PRO A 31 8.453 0.257 7.833 1.00 0.91 C ATOM 0 HA PRO A 31 7.484 1.496 5.098 1.00 0.86 H new ATOM 0 HB2 PRO A 31 10.117 0.613 4.985 1.00 1.01 H new ATOM 0 HB3 PRO A 31 9.657 1.977 5.985 1.00 1.01 H new ATOM 0 HG2 PRO A 31 9.974 -0.953 6.838 1.00 0.97 H new ATOM 0 HG3 PRO A 31 10.616 0.473 7.629 1.00 0.97 H new ATOM 0 HD2 PRO A 31 8.299 -0.563 8.535 1.00 0.91 H new ATOM 0 HD3 PRO A 31 8.450 1.179 8.414 1.00 0.91 H new ATOM 445 N GLU A 32 7.668 -1.720 4.795 1.00 0.60 N ATOM 446 CA GLU A 32 7.489 -2.801 3.815 1.00 0.60 C ATOM 447 C GLU A 32 6.086 -2.778 3.189 1.00 0.56 C ATOM 448 O GLU A 32 5.926 -3.215 2.045 1.00 0.59 O ATOM 449 CB GLU A 32 7.806 -4.182 4.427 1.00 0.88 C ATOM 450 CG GLU A 32 9.196 -4.220 5.075 1.00 2.21 C ATOM 451 CD GLU A 32 9.601 -5.606 5.590 1.00 2.75 C ATOM 452 OE1 GLU A 32 9.577 -6.589 4.808 1.00 3.87 O ATOM 453 OE2 GLU A 32 10.030 -5.722 6.767 1.00 3.13 O ATOM 0 H GLU A 32 7.646 -2.033 5.766 1.00 0.60 H new ATOM 0 HA GLU A 32 8.206 -2.624 3.013 1.00 0.60 H new ATOM 0 HB2 GLU A 32 7.051 -4.429 5.174 1.00 0.88 H new ATOM 0 HB3 GLU A 32 7.747 -4.944 3.650 1.00 0.88 H new ATOM 0 HG2 GLU A 32 9.935 -3.883 4.348 1.00 2.21 H new ATOM 0 HG3 GLU A 32 9.219 -3.513 5.905 1.00 2.21 H new ATOM 460 N THR A 33 5.071 -2.229 3.875 1.00 0.61 N ATOM 461 CA THR A 33 3.748 -2.021 3.255 1.00 0.64 C ATOM 462 C THR A 33 3.769 -0.816 2.311 1.00 0.61 C ATOM 463 O THR A 33 3.226 -0.894 1.208 1.00 0.59 O ATOM 464 CB THR A 33 2.580 -1.938 4.260 1.00 0.84 C ATOM 465 OG1 THR A 33 2.624 -0.781 5.061 1.00 0.88 O ATOM 466 CG2 THR A 33 2.535 -3.134 5.209 1.00 0.93 C ATOM 0 H THR A 33 5.136 -1.924 4.846 1.00 0.61 H new ATOM 0 HA THR A 33 3.551 -2.920 2.671 1.00 0.64 H new ATOM 0 HB THR A 33 1.691 -1.920 3.629 1.00 0.84 H new ATOM 0 HG1 THR A 33 1.833 -0.753 5.639 1.00 0.88 H new ATOM 0 HG21 THR A 33 1.694 -3.024 5.894 1.00 0.93 H new ATOM 0 HG22 THR A 33 2.415 -4.051 4.633 1.00 0.93 H new ATOM 0 HG23 THR A 33 3.463 -3.182 5.779 1.00 0.93 H new ATOM 474 N LYS A 34 4.502 0.250 2.668 1.00 0.67 N ATOM 475 CA LYS A 34 4.803 1.391 1.781 1.00 0.74 C ATOM 476 C LYS A 34 5.556 0.949 0.522 1.00 0.66 C ATOM 477 O LYS A 34 5.107 1.240 -0.587 1.00 0.69 O ATOM 478 CB LYS A 34 5.565 2.472 2.578 1.00 0.95 C ATOM 479 CG LYS A 34 6.374 3.468 1.728 1.00 1.05 C ATOM 480 CD LYS A 34 5.559 4.321 0.741 1.00 2.60 C ATOM 481 CE LYS A 34 6.515 4.941 -0.290 1.00 3.25 C ATOM 482 NZ LYS A 34 5.791 5.663 -1.362 1.00 4.33 N ATOM 0 H LYS A 34 4.911 0.348 3.597 1.00 0.67 H new ATOM 0 HA LYS A 34 3.867 1.824 1.427 1.00 0.74 H new ATOM 0 HB2 LYS A 34 4.847 3.031 3.178 1.00 0.95 H new ATOM 0 HB3 LYS A 34 6.244 1.977 3.272 1.00 0.95 H new ATOM 0 HG2 LYS A 34 6.912 4.137 2.400 1.00 1.05 H new ATOM 0 HG3 LYS A 34 7.124 2.912 1.165 1.00 1.05 H new ATOM 0 HD2 LYS A 34 4.812 3.706 0.240 1.00 2.60 H new ATOM 0 HD3 LYS A 34 5.021 5.104 1.275 1.00 2.60 H new ATOM 0 HE2 LYS A 34 7.194 5.629 0.214 1.00 3.25 H new ATOM 0 HE3 LYS A 34 7.128 4.156 -0.733 1.00 3.25 H new ATOM 0 HZ1 LYS A 34 6.476 6.064 -2.034 1.00 4.33 H new ATOM 0 HZ2 LYS A 34 5.162 5.003 -1.862 1.00 4.33 H new ATOM 0 HZ3 LYS A 34 5.226 6.430 -0.944 1.00 4.33 H new ATOM 496 N LYS A 35 6.680 0.234 0.659 1.00 0.59 N ATOM 497 CA LYS A 35 7.478 -0.247 -0.485 1.00 0.55 C ATOM 498 C LYS A 35 6.677 -1.207 -1.366 1.00 0.43 C ATOM 499 O LYS A 35 6.738 -1.072 -2.589 1.00 0.45 O ATOM 500 CB LYS A 35 8.800 -0.871 0.004 1.00 0.67 C ATOM 501 CG LYS A 35 10.005 0.086 -0.047 1.00 0.93 C ATOM 502 CD LYS A 35 9.819 1.429 0.677 1.00 1.14 C ATOM 503 CE LYS A 35 11.136 2.213 0.637 1.00 1.54 C ATOM 504 NZ LYS A 35 10.964 3.602 1.113 1.00 2.81 N ATOM 0 H LYS A 35 7.065 -0.030 1.566 1.00 0.59 H new ATOM 0 HA LYS A 35 7.729 0.609 -1.111 1.00 0.55 H new ATOM 0 HB2 LYS A 35 8.668 -1.217 1.029 1.00 0.67 H new ATOM 0 HB3 LYS A 35 9.021 -1.749 -0.603 1.00 0.67 H new ATOM 0 HG2 LYS A 35 10.868 -0.422 0.384 1.00 0.93 H new ATOM 0 HG3 LYS A 35 10.242 0.287 -1.092 1.00 0.93 H new ATOM 0 HD2 LYS A 35 9.025 2.005 0.201 1.00 1.14 H new ATOM 0 HD3 LYS A 35 9.515 1.259 1.710 1.00 1.14 H new ATOM 0 HE2 LYS A 35 11.879 1.707 1.254 1.00 1.54 H new ATOM 0 HE3 LYS A 35 11.522 2.223 -0.382 1.00 1.54 H new ATOM 0 HZ1 LYS A 35 11.877 4.099 1.071 1.00 2.81 H new ATOM 0 HZ2 LYS A 35 10.274 4.093 0.509 1.00 2.81 H new ATOM 0 HZ3 LYS A 35 10.620 3.593 2.094 1.00 2.81 H new ATOM 518 N ALA A 36 5.856 -2.077 -0.765 1.00 0.41 N ATOM 519 CA ALA A 36 4.952 -2.959 -1.513 1.00 0.39 C ATOM 520 C ALA A 36 3.831 -2.206 -2.265 1.00 0.38 C ATOM 521 O ALA A 36 3.448 -2.626 -3.361 1.00 0.39 O ATOM 522 CB ALA A 36 4.364 -3.999 -0.553 1.00 0.46 C ATOM 0 H ALA A 36 5.800 -2.189 0.247 1.00 0.41 H new ATOM 0 HA ALA A 36 5.541 -3.448 -2.289 1.00 0.39 H new ATOM 0 HB1 ALA A 36 3.691 -4.659 -1.100 1.00 0.46 H new ATOM 0 HB2 ALA A 36 5.171 -4.586 -0.114 1.00 0.46 H new ATOM 0 HB3 ALA A 36 3.812 -3.492 0.239 1.00 0.46 H new ATOM 528 N ARG A 37 3.321 -1.093 -1.713 1.00 0.44 N ATOM 529 CA ARG A 37 2.338 -0.211 -2.367 1.00 0.53 C ATOM 530 C ARG A 37 2.948 0.559 -3.537 1.00 0.48 C ATOM 531 O ARG A 37 2.402 0.504 -4.635 1.00 0.47 O ATOM 532 CB ARG A 37 1.693 0.707 -1.318 1.00 0.79 C ATOM 533 CG ARG A 37 0.603 1.615 -1.915 1.00 0.86 C ATOM 534 CD ARG A 37 -0.219 2.311 -0.823 1.00 1.24 C ATOM 535 NE ARG A 37 0.618 3.159 0.043 1.00 2.28 N ATOM 536 CZ ARG A 37 0.811 4.484 -0.085 1.00 2.44 C ATOM 537 NH1 ARG A 37 0.222 5.194 -1.059 1.00 2.17 N ATOM 538 NH2 ARG A 37 1.614 5.109 0.787 1.00 3.77 N ATOM 0 H ARG A 37 3.585 -0.774 -0.781 1.00 0.44 H new ATOM 0 HA ARG A 37 1.551 -0.824 -2.806 1.00 0.53 H new ATOM 0 HB2 ARG A 37 1.259 0.098 -0.525 1.00 0.79 H new ATOM 0 HB3 ARG A 37 2.464 1.325 -0.859 1.00 0.79 H new ATOM 0 HG2 ARG A 37 1.066 2.366 -2.556 1.00 0.86 H new ATOM 0 HG3 ARG A 37 -0.059 1.022 -2.546 1.00 0.86 H new ATOM 0 HD2 ARG A 37 -0.995 2.921 -1.286 1.00 1.24 H new ATOM 0 HD3 ARG A 37 -0.724 1.560 -0.216 1.00 1.24 H new ATOM 0 HE ARG A 37 1.098 2.696 0.815 1.00 2.28 H new ATOM 0 HH11 ARG A 37 -0.392 4.730 -1.728 1.00 2.17 H new ATOM 0 HH12 ARG A 37 0.388 6.198 -1.130 1.00 2.17 H new ATOM 0 HH21 ARG A 37 2.067 4.580 1.532 1.00 3.77 H new ATOM 0 HH22 ARG A 37 1.772 6.113 0.705 1.00 3.77 H new ATOM 552 N ASP A 38 4.111 1.181 -3.340 1.00 0.52 N ATOM 553 CA ASP A 38 4.877 1.863 -4.386 1.00 0.62 C ATOM 554 C ASP A 38 5.183 0.908 -5.546 1.00 0.56 C ATOM 555 O ASP A 38 4.924 1.251 -6.695 1.00 0.64 O ATOM 556 CB ASP A 38 6.170 2.435 -3.781 1.00 0.75 C ATOM 557 CG ASP A 38 7.147 2.951 -4.846 1.00 2.18 C ATOM 558 OD1 ASP A 38 6.882 4.023 -5.443 1.00 2.84 O ATOM 559 OD2 ASP A 38 8.190 2.285 -5.059 1.00 3.60 O ATOM 0 H ASP A 38 4.559 1.226 -2.425 1.00 0.52 H new ATOM 0 HA ASP A 38 4.284 2.684 -4.788 1.00 0.62 H new ATOM 0 HB2 ASP A 38 5.918 3.249 -3.101 1.00 0.75 H new ATOM 0 HB3 ASP A 38 6.661 1.663 -3.188 1.00 0.75 H new ATOM 564 N ALA A 39 5.639 -0.311 -5.243 1.00 0.50 N ATOM 565 CA ALA A 39 5.894 -1.357 -6.229 1.00 0.53 C ATOM 566 C ALA A 39 4.617 -1.817 -6.954 1.00 0.46 C ATOM 567 O ALA A 39 4.634 -2.002 -8.173 1.00 0.57 O ATOM 568 CB ALA A 39 6.573 -2.524 -5.515 1.00 0.56 C ATOM 0 H ALA A 39 5.844 -0.601 -4.287 1.00 0.50 H new ATOM 0 HA ALA A 39 6.543 -0.955 -7.007 1.00 0.53 H new ATOM 0 HB1 ALA A 39 6.775 -3.321 -6.231 1.00 0.56 H new ATOM 0 HB2 ALA A 39 7.511 -2.185 -5.075 1.00 0.56 H new ATOM 0 HB3 ALA A 39 5.918 -2.900 -4.729 1.00 0.56 H new ATOM 574 N CYS A 40 3.493 -1.946 -6.236 1.00 0.33 N ATOM 575 CA CYS A 40 2.207 -2.272 -6.850 1.00 0.29 C ATOM 576 C CYS A 40 1.767 -1.188 -7.843 1.00 0.28 C ATOM 577 O CYS A 40 1.425 -1.519 -8.976 1.00 0.38 O ATOM 578 CB CYS A 40 1.146 -2.540 -5.769 1.00 0.29 C ATOM 579 SG CYS A 40 -0.399 -3.287 -6.375 1.00 0.39 S ATOM 0 H CYS A 40 3.453 -1.828 -5.224 1.00 0.33 H new ATOM 0 HA CYS A 40 2.325 -3.189 -7.428 1.00 0.29 H new ATOM 0 HB2 CYS A 40 1.577 -3.196 -5.013 1.00 0.29 H new ATOM 0 HB3 CYS A 40 0.907 -1.598 -5.275 1.00 0.29 H new ATOM 584 N ILE A 41 1.858 0.097 -7.474 1.00 0.31 N ATOM 585 CA ILE A 41 1.563 1.210 -8.387 1.00 0.46 C ATOM 586 C ILE A 41 2.565 1.234 -9.556 1.00 0.57 C ATOM 587 O ILE A 41 2.147 1.433 -10.698 1.00 0.72 O ATOM 588 CB ILE A 41 1.482 2.553 -7.609 1.00 0.63 C ATOM 589 CG1 ILE A 41 0.074 2.784 -7.007 1.00 0.69 C ATOM 590 CG2 ILE A 41 1.770 3.773 -8.506 1.00 0.88 C ATOM 591 CD1 ILE A 41 -0.337 1.853 -5.864 1.00 0.58 C ATOM 0 H ILE A 41 2.137 0.393 -6.539 1.00 0.31 H new ATOM 0 HA ILE A 41 0.580 1.060 -8.833 1.00 0.46 H new ATOM 0 HB ILE A 41 2.237 2.467 -6.828 1.00 0.63 H new ATOM 0 HG12 ILE A 41 0.020 3.811 -6.647 1.00 0.69 H new ATOM 0 HG13 ILE A 41 -0.660 2.688 -7.807 1.00 0.69 H new ATOM 0 HG21 ILE A 41 1.700 4.685 -7.913 1.00 0.88 H new ATOM 0 HG22 ILE A 41 2.773 3.688 -8.925 1.00 0.88 H new ATOM 0 HG23 ILE A 41 1.041 3.810 -9.315 1.00 0.88 H new ATOM 0 HD11 ILE A 41 -1.341 2.112 -5.527 1.00 0.58 H new ATOM 0 HD12 ILE A 41 -0.327 0.821 -6.214 1.00 0.58 H new ATOM 0 HD13 ILE A 41 0.364 1.962 -5.036 1.00 0.58 H new ATOM 603 N ILE A 42 3.854 0.967 -9.313 1.00 0.61 N ATOM 604 CA ILE A 42 4.900 0.941 -10.361 1.00 0.81 C ATOM 605 C ILE A 42 4.715 -0.226 -11.355 1.00 0.88 C ATOM 606 O ILE A 42 5.128 -0.109 -12.512 1.00 1.19 O ATOM 607 CB ILE A 42 6.303 0.988 -9.700 1.00 1.02 C ATOM 608 CG1 ILE A 42 6.612 2.398 -9.133 1.00 1.16 C ATOM 609 CG2 ILE A 42 7.457 0.532 -10.611 1.00 1.28 C ATOM 610 CD1 ILE A 42 6.899 3.505 -10.162 1.00 2.47 C ATOM 0 H ILE A 42 4.210 0.761 -8.380 1.00 0.61 H new ATOM 0 HA ILE A 42 4.802 1.834 -10.979 1.00 0.81 H new ATOM 0 HB ILE A 42 6.247 0.263 -8.888 1.00 1.02 H new ATOM 0 HG12 ILE A 42 5.766 2.712 -8.521 1.00 1.16 H new ATOM 0 HG13 ILE A 42 7.473 2.318 -8.470 1.00 1.16 H new ATOM 0 HG21 ILE A 42 8.399 0.598 -10.066 1.00 1.28 H new ATOM 0 HG22 ILE A 42 7.289 -0.499 -10.922 1.00 1.28 H new ATOM 0 HG23 ILE A 42 7.501 1.174 -11.491 1.00 1.28 H new ATOM 0 HD11 ILE A 42 7.100 4.442 -9.642 1.00 2.47 H new ATOM 0 HD12 ILE A 42 7.767 3.229 -10.761 1.00 2.47 H new ATOM 0 HD13 ILE A 42 6.034 3.630 -10.813 1.00 2.47 H new ATOM 622 N GLU A 43 4.044 -1.312 -10.960 1.00 0.75 N ATOM 623 CA GLU A 43 3.569 -2.361 -11.875 1.00 0.88 C ATOM 624 C GLU A 43 2.206 -2.042 -12.524 1.00 0.96 C ATOM 625 O GLU A 43 2.116 -1.903 -13.748 1.00 1.54 O ATOM 626 CB GLU A 43 3.471 -3.708 -11.139 1.00 0.97 C ATOM 627 CG GLU A 43 4.815 -4.373 -10.836 1.00 1.33 C ATOM 628 CD GLU A 43 4.595 -5.852 -10.502 1.00 1.92 C ATOM 629 OE1 GLU A 43 4.323 -6.197 -9.328 1.00 2.91 O ATOM 630 OE2 GLU A 43 4.647 -6.710 -11.413 1.00 2.54 O ATOM 0 H GLU A 43 3.811 -1.492 -9.983 1.00 0.75 H new ATOM 0 HA GLU A 43 4.305 -2.413 -12.677 1.00 0.88 H new ATOM 0 HB2 GLU A 43 2.937 -3.555 -10.201 1.00 0.97 H new ATOM 0 HB3 GLU A 43 2.871 -4.391 -11.740 1.00 0.97 H new ATOM 0 HG2 GLU A 43 5.480 -4.279 -11.694 1.00 1.33 H new ATOM 0 HG3 GLU A 43 5.301 -3.870 -10.000 1.00 1.33 H new ATOM 637 N LYS A 44 1.137 -1.965 -11.718 1.00 0.55 N ATOM 638 CA LYS A 44 -0.269 -2.120 -12.149 1.00 0.60 C ATOM 639 C LYS A 44 -1.092 -0.823 -12.151 1.00 0.61 C ATOM 640 O LYS A 44 -2.181 -0.807 -12.726 1.00 0.96 O ATOM 641 CB LYS A 44 -0.999 -3.132 -11.242 1.00 0.72 C ATOM 642 CG LYS A 44 -0.292 -4.461 -10.904 1.00 1.02 C ATOM 643 CD LYS A 44 -1.250 -5.340 -10.076 1.00 1.09 C ATOM 644 CE LYS A 44 -0.621 -6.597 -9.452 1.00 1.65 C ATOM 645 NZ LYS A 44 -0.279 -7.647 -10.439 1.00 2.56 N ATOM 0 H LYS A 44 1.225 -1.788 -10.717 1.00 0.55 H new ATOM 0 HA LYS A 44 -0.201 -2.464 -13.181 1.00 0.60 H new ATOM 0 HB2 LYS A 44 -1.228 -2.630 -10.302 1.00 0.72 H new ATOM 0 HB3 LYS A 44 -1.951 -3.374 -11.714 1.00 0.72 H new ATOM 0 HG2 LYS A 44 -0.003 -4.977 -11.819 1.00 1.02 H new ATOM 0 HG3 LYS A 44 0.623 -4.269 -10.343 1.00 1.02 H new ATOM 0 HD2 LYS A 44 -1.674 -4.732 -9.277 1.00 1.09 H new ATOM 0 HD3 LYS A 44 -2.077 -5.648 -10.716 1.00 1.09 H new ATOM 0 HE2 LYS A 44 0.282 -6.311 -8.913 1.00 1.65 H new ATOM 0 HE3 LYS A 44 -1.312 -7.012 -8.719 1.00 1.65 H new ATOM 0 HZ1 LYS A 44 0.140 -8.462 -9.947 1.00 2.56 H new ATOM 0 HZ2 LYS A 44 -1.140 -7.948 -10.938 1.00 2.56 H new ATOM 0 HZ3 LYS A 44 0.404 -7.269 -11.126 1.00 2.56 H new ATOM 659 N GLY A 45 -0.615 0.234 -11.491 1.00 0.59 N ATOM 660 CA GLY A 45 -1.387 1.457 -11.238 1.00 0.69 C ATOM 661 C GLY A 45 -2.386 1.354 -10.072 1.00 0.69 C ATOM 662 O GLY A 45 -2.705 0.271 -9.578 1.00 0.75 O ATOM 0 H GLY A 45 0.331 0.267 -11.111 1.00 0.59 H new ATOM 0 HA2 GLY A 45 -0.694 2.273 -11.034 1.00 0.69 H new ATOM 0 HA3 GLY A 45 -1.932 1.721 -12.144 1.00 0.69 H new ATOM 666 N GLU A 46 -2.902 2.501 -9.622 1.00 0.84 N ATOM 667 CA GLU A 46 -3.755 2.625 -8.419 1.00 0.98 C ATOM 668 C GLU A 46 -5.085 1.852 -8.541 1.00 0.98 C ATOM 669 O GLU A 46 -5.647 1.372 -7.555 1.00 1.17 O ATOM 670 CB GLU A 46 -4.038 4.119 -8.151 1.00 1.20 C ATOM 671 CG GLU A 46 -2.773 4.914 -7.783 1.00 1.37 C ATOM 672 CD GLU A 46 -3.044 6.420 -7.663 1.00 1.98 C ATOM 673 OE1 GLU A 46 -3.092 7.106 -8.711 1.00 3.01 O ATOM 674 OE2 GLU A 46 -3.176 6.941 -6.528 1.00 2.62 O ATOM 0 H GLU A 46 -2.740 3.393 -10.088 1.00 0.84 H new ATOM 0 HA GLU A 46 -3.211 2.181 -7.585 1.00 0.98 H new ATOM 0 HB2 GLU A 46 -4.494 4.561 -9.037 1.00 1.20 H new ATOM 0 HB3 GLU A 46 -4.763 4.206 -7.342 1.00 1.20 H new ATOM 0 HG2 GLU A 46 -2.375 4.543 -6.839 1.00 1.37 H new ATOM 0 HG3 GLU A 46 -2.007 4.744 -8.540 1.00 1.37 H new ATOM 681 N GLU A 47 -5.564 1.674 -9.773 1.00 0.89 N ATOM 682 CA GLU A 47 -6.830 1.023 -10.134 1.00 0.98 C ATOM 683 C GLU A 47 -6.807 -0.524 -10.097 1.00 0.99 C ATOM 684 O GLU A 47 -7.829 -1.158 -10.374 1.00 1.61 O ATOM 685 CB GLU A 47 -7.293 1.578 -11.492 1.00 1.08 C ATOM 686 CG GLU A 47 -6.304 1.321 -12.643 1.00 1.99 C ATOM 687 CD GLU A 47 -6.780 1.989 -13.936 1.00 2.72 C ATOM 688 OE1 GLU A 47 -7.810 1.538 -14.496 1.00 3.42 O ATOM 689 OE2 GLU A 47 -6.124 2.952 -14.406 1.00 3.48 O ATOM 0 H GLU A 47 -5.052 1.997 -10.594 1.00 0.89 H new ATOM 0 HA GLU A 47 -7.557 1.270 -9.360 1.00 0.98 H new ATOM 0 HB2 GLU A 47 -8.255 1.132 -11.746 1.00 1.08 H new ATOM 0 HB3 GLU A 47 -7.454 2.652 -11.398 1.00 1.08 H new ATOM 0 HG2 GLU A 47 -5.320 1.703 -12.373 1.00 1.99 H new ATOM 0 HG3 GLU A 47 -6.197 0.248 -12.802 1.00 1.99 H new ATOM 696 N HIS A 48 -5.671 -1.146 -9.766 1.00 0.77 N ATOM 697 CA HIS A 48 -5.534 -2.599 -9.517 1.00 0.76 C ATOM 698 C HIS A 48 -4.876 -2.925 -8.155 1.00 0.61 C ATOM 699 O HIS A 48 -4.636 -4.094 -7.834 1.00 0.73 O ATOM 700 CB HIS A 48 -4.781 -3.252 -10.690 1.00 0.93 C ATOM 701 CG HIS A 48 -5.641 -3.595 -11.884 1.00 1.52 C ATOM 702 ND1 HIS A 48 -6.668 -2.849 -12.410 1.00 2.24 N ATOM 703 CD2 HIS A 48 -5.527 -4.715 -12.661 1.00 2.43 C ATOM 704 CE1 HIS A 48 -7.144 -3.479 -13.492 1.00 2.51 C ATOM 705 NE2 HIS A 48 -6.482 -4.635 -13.689 1.00 2.63 N ATOM 0 H HIS A 48 -4.790 -0.644 -9.659 1.00 0.77 H new ATOM 0 HA HIS A 48 -6.537 -3.022 -9.456 1.00 0.76 H new ATOM 0 HB2 HIS A 48 -3.987 -2.579 -11.013 1.00 0.93 H new ATOM 0 HB3 HIS A 48 -4.300 -4.163 -10.333 1.00 0.93 H new ATOM 0 HD2 HIS A 48 -4.825 -5.521 -12.511 1.00 2.43 H new ATOM 0 HE1 HIS A 48 -7.945 -3.112 -14.117 1.00 2.51 H new ATOM 0 HE2 HIS A 48 -6.641 -5.314 -14.433 1.00 2.63 H new ATOM 713 N CYS A 49 -4.588 -1.897 -7.347 1.00 0.49 N ATOM 714 CA CYS A 49 -3.858 -1.987 -6.079 1.00 0.42 C ATOM 715 C CYS A 49 -4.727 -1.648 -4.851 1.00 0.42 C ATOM 716 O CYS A 49 -4.196 -1.287 -3.799 1.00 0.41 O ATOM 717 CB CYS A 49 -2.582 -1.142 -6.184 1.00 0.40 C ATOM 718 SG CYS A 49 -1.382 -1.800 -7.371 1.00 0.36 S ATOM 0 H CYS A 49 -4.869 -0.942 -7.569 1.00 0.49 H new ATOM 0 HA CYS A 49 -3.572 -3.025 -5.908 1.00 0.42 H new ATOM 0 HB2 CYS A 49 -2.850 -0.126 -6.474 1.00 0.40 H new ATOM 0 HB3 CYS A 49 -2.114 -1.080 -5.202 1.00 0.40 H new ATOM 723 N GLY A 50 -6.055 -1.800 -4.943 1.00 0.46 N ATOM 724 CA GLY A 50 -6.997 -1.512 -3.851 1.00 0.46 C ATOM 725 C GLY A 50 -6.671 -2.225 -2.534 1.00 0.40 C ATOM 726 O GLY A 50 -6.809 -1.639 -1.460 1.00 0.40 O ATOM 0 H GLY A 50 -6.513 -2.132 -5.792 1.00 0.46 H new ATOM 0 HA2 GLY A 50 -7.013 -0.437 -3.674 1.00 0.46 H new ATOM 0 HA3 GLY A 50 -8.000 -1.798 -4.167 1.00 0.46 H new ATOM 730 N HIS A 51 -6.128 -3.439 -2.613 1.00 0.50 N ATOM 731 CA HIS A 51 -5.691 -4.232 -1.458 1.00 0.62 C ATOM 732 C HIS A 51 -4.474 -3.618 -0.733 1.00 0.54 C ATOM 733 O HIS A 51 -4.361 -3.722 0.492 1.00 0.53 O ATOM 734 CB HIS A 51 -5.408 -5.665 -1.952 1.00 1.02 C ATOM 735 CG HIS A 51 -6.490 -6.217 -2.855 1.00 1.90 C ATOM 736 ND1 HIS A 51 -7.838 -6.267 -2.576 1.00 2.38 N ATOM 737 CD2 HIS A 51 -6.338 -6.639 -4.149 1.00 3.46 C ATOM 738 CE1 HIS A 51 -8.481 -6.703 -3.671 1.00 3.58 C ATOM 739 NE2 HIS A 51 -7.607 -6.936 -4.668 1.00 4.27 N ATOM 0 H HIS A 51 -5.975 -3.913 -3.503 1.00 0.50 H new ATOM 0 HA HIS A 51 -6.483 -4.242 -0.709 1.00 0.62 H new ATOM 0 HB2 HIS A 51 -4.459 -5.675 -2.487 1.00 1.02 H new ATOM 0 HB3 HIS A 51 -5.295 -6.322 -1.090 1.00 1.02 H new ATOM 0 HD2 HIS A 51 -5.401 -6.728 -4.679 1.00 3.46 H new ATOM 0 HE1 HIS A 51 -9.549 -6.847 -3.742 1.00 3.58 H new ATOM 0 HE2 HIS A 51 -7.824 -7.262 -5.610 1.00 4.27 H new ATOM 747 N LEU A 52 -3.588 -2.928 -1.463 1.00 0.65 N ATOM 748 CA LEU A 52 -2.438 -2.203 -0.906 1.00 0.76 C ATOM 749 C LEU A 52 -2.840 -0.837 -0.337 1.00 0.72 C ATOM 750 O LEU A 52 -2.289 -0.424 0.680 1.00 0.86 O ATOM 751 CB LEU A 52 -1.344 -2.030 -1.979 1.00 0.93 C ATOM 752 CG LEU A 52 -0.321 -3.171 -2.120 1.00 0.63 C ATOM 753 CD1 LEU A 52 0.515 -3.344 -0.850 1.00 1.00 C ATOM 754 CD2 LEU A 52 -0.957 -4.510 -2.490 1.00 1.41 C ATOM 0 H LEU A 52 -3.652 -2.857 -2.478 1.00 0.65 H new ATOM 0 HA LEU A 52 -2.045 -2.799 -0.082 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -1.833 -1.892 -2.943 1.00 0.93 H new ATOM 0 HB3 LEU A 52 -0.799 -1.111 -1.763 1.00 0.93 H new ATOM 0 HG LEU A 52 0.327 -2.870 -2.943 1.00 0.63 H new ATOM 0 HD11 LEU A 52 1.225 -4.159 -0.990 1.00 1.00 H new ATOM 0 HD12 LEU A 52 1.058 -2.422 -0.643 1.00 1.00 H new ATOM 0 HD13 LEU A 52 -0.141 -3.575 -0.011 1.00 1.00 H new ATOM 0 HD21 LEU A 52 -0.181 -5.271 -2.574 1.00 1.41 H new ATOM 0 HD22 LEU A 52 -1.668 -4.801 -1.717 1.00 1.41 H new ATOM 0 HD23 LEU A 52 -1.476 -4.415 -3.444 1.00 1.41 H new ATOM 766 N ILE A 53 -3.821 -0.166 -0.947 1.00 0.63 N ATOM 767 CA ILE A 53 -4.460 1.037 -0.385 1.00 0.71 C ATOM 768 C ILE A 53 -5.125 0.692 0.958 1.00 0.56 C ATOM 769 O ILE A 53 -4.924 1.381 1.958 1.00 0.64 O ATOM 770 CB ILE A 53 -5.452 1.623 -1.412 1.00 0.83 C ATOM 771 CG1 ILE A 53 -4.664 2.224 -2.598 1.00 1.04 C ATOM 772 CG2 ILE A 53 -6.369 2.693 -0.792 1.00 1.07 C ATOM 773 CD1 ILE A 53 -5.486 2.296 -3.882 1.00 1.18 C ATOM 0 H ILE A 53 -4.200 -0.441 -1.853 1.00 0.63 H new ATOM 0 HA ILE A 53 -3.714 1.806 -0.183 1.00 0.71 H new ATOM 0 HB ILE A 53 -6.093 0.812 -1.758 1.00 0.83 H new ATOM 0 HG12 ILE A 53 -4.326 3.226 -2.333 1.00 1.04 H new ATOM 0 HG13 ILE A 53 -3.772 1.623 -2.777 1.00 1.04 H new ATOM 0 HG21 ILE A 53 -7.049 3.075 -1.554 1.00 1.07 H new ATOM 0 HG22 ILE A 53 -6.946 2.251 0.021 1.00 1.07 H new ATOM 0 HG23 ILE A 53 -5.763 3.511 -0.404 1.00 1.07 H new ATOM 0 HD11 ILE A 53 -4.879 2.726 -4.679 1.00 1.18 H new ATOM 0 HD12 ILE A 53 -5.802 1.293 -4.168 1.00 1.18 H new ATOM 0 HD13 ILE A 53 -6.364 2.920 -3.717 1.00 1.18 H new ATOM 785 N GLU A 54 -5.827 -0.445 1.014 1.00 0.40 N ATOM 786 CA GLU A 54 -6.413 -0.967 2.255 1.00 0.44 C ATOM 787 C GLU A 54 -5.332 -1.242 3.315 1.00 0.44 C ATOM 788 O GLU A 54 -5.436 -0.793 4.455 1.00 0.49 O ATOM 789 CB GLU A 54 -7.237 -2.229 1.967 1.00 0.63 C ATOM 790 CG GLU A 54 -7.964 -2.731 3.224 1.00 0.93 C ATOM 791 CD GLU A 54 -8.712 -4.026 2.923 1.00 1.37 C ATOM 792 OE1 GLU A 54 -9.684 -3.987 2.128 1.00 1.45 O ATOM 793 OE2 GLU A 54 -8.318 -5.100 3.438 1.00 2.67 O ATOM 0 H GLU A 54 -6.006 -1.031 0.199 1.00 0.40 H new ATOM 0 HA GLU A 54 -7.079 -0.205 2.661 1.00 0.44 H new ATOM 0 HB2 GLU A 54 -7.966 -2.017 1.185 1.00 0.63 H new ATOM 0 HB3 GLU A 54 -6.582 -3.013 1.588 1.00 0.63 H new ATOM 0 HG2 GLU A 54 -7.245 -2.897 4.026 1.00 0.93 H new ATOM 0 HG3 GLU A 54 -8.664 -1.972 3.575 1.00 0.93 H new ATOM 800 N ALA A 55 -4.263 -1.933 2.923 1.00 0.50 N ATOM 801 CA ALA A 55 -3.145 -2.265 3.807 1.00 0.69 C ATOM 802 C ALA A 55 -2.406 -1.015 4.325 1.00 0.73 C ATOM 803 O ALA A 55 -1.981 -0.984 5.482 1.00 0.83 O ATOM 804 CB ALA A 55 -2.197 -3.214 3.067 1.00 0.86 C ATOM 0 H ALA A 55 -4.147 -2.282 1.972 1.00 0.50 H new ATOM 0 HA ALA A 55 -3.540 -2.759 4.695 1.00 0.69 H new ATOM 0 HB1 ALA A 55 -1.359 -3.469 3.715 1.00 0.86 H new ATOM 0 HB2 ALA A 55 -2.733 -4.122 2.792 1.00 0.86 H new ATOM 0 HB3 ALA A 55 -1.824 -2.726 2.166 1.00 0.86 H new ATOM 810 N HIS A 56 -2.281 0.039 3.514 1.00 0.80 N ATOM 811 CA HIS A 56 -1.741 1.333 3.940 1.00 0.98 C ATOM 812 C HIS A 56 -2.662 2.016 4.963 1.00 0.82 C ATOM 813 O HIS A 56 -2.175 2.407 6.028 1.00 0.83 O ATOM 814 CB HIS A 56 -1.474 2.208 2.710 1.00 1.27 C ATOM 815 CG HIS A 56 -1.254 3.675 2.998 1.00 1.88 C ATOM 816 ND1 HIS A 56 -1.753 4.703 2.240 1.00 2.06 N ATOM 817 CD2 HIS A 56 -0.584 4.247 4.048 1.00 2.97 C ATOM 818 CE1 HIS A 56 -1.409 5.865 2.811 1.00 3.00 C ATOM 819 NE2 HIS A 56 -0.706 5.640 3.936 1.00 3.66 N ATOM 0 H HIS A 56 -2.555 0.018 2.532 1.00 0.80 H new ATOM 0 HA HIS A 56 -0.791 1.175 4.451 1.00 0.98 H new ATOM 0 HB2 HIS A 56 -0.597 1.821 2.192 1.00 1.27 H new ATOM 0 HB3 HIS A 56 -2.317 2.111 2.026 1.00 1.27 H new ATOM 0 HD2 HIS A 56 -0.054 3.717 4.826 1.00 2.97 H new ATOM 0 HE1 HIS A 56 -1.660 6.842 2.424 1.00 3.00 H new ATOM 0 HE2 HIS A 56 -0.336 6.341 4.578 1.00 3.66 H new ATOM 827 N LYS A 57 -3.980 2.090 4.724 1.00 0.76 N ATOM 828 CA LYS A 57 -4.888 2.694 5.714 1.00 0.87 C ATOM 829 C LYS A 57 -4.956 1.904 7.018 1.00 0.71 C ATOM 830 O LYS A 57 -5.004 2.509 8.081 1.00 0.84 O ATOM 831 CB LYS A 57 -6.268 3.007 5.127 1.00 1.14 C ATOM 832 CG LYS A 57 -7.207 1.821 4.848 1.00 1.06 C ATOM 833 CD LYS A 57 -8.648 2.351 4.756 1.00 1.73 C ATOM 834 CE LYS A 57 -9.701 1.281 4.442 1.00 3.13 C ATOM 835 NZ LYS A 57 -11.063 1.871 4.473 1.00 3.59 N ATOM 0 H LYS A 57 -4.434 1.749 3.876 1.00 0.76 H new ATOM 0 HA LYS A 57 -4.451 3.656 5.981 1.00 0.87 H new ATOM 0 HB2 LYS A 57 -6.778 3.686 5.810 1.00 1.14 H new ATOM 0 HB3 LYS A 57 -6.121 3.547 4.192 1.00 1.14 H new ATOM 0 HG2 LYS A 57 -6.926 1.325 3.919 1.00 1.06 H new ATOM 0 HG3 LYS A 57 -7.126 1.079 5.642 1.00 1.06 H new ATOM 0 HD2 LYS A 57 -8.906 2.831 5.700 1.00 1.73 H new ATOM 0 HD3 LYS A 57 -8.690 3.121 3.986 1.00 1.73 H new ATOM 0 HE2 LYS A 57 -9.507 0.848 3.461 1.00 3.13 H new ATOM 0 HE3 LYS A 57 -9.632 0.470 5.167 1.00 3.13 H new ATOM 0 HZ1 LYS A 57 -11.765 1.135 4.259 1.00 3.59 H new ATOM 0 HZ2 LYS A 57 -11.250 2.263 5.418 1.00 3.59 H new ATOM 0 HZ3 LYS A 57 -11.129 2.629 3.764 1.00 3.59 H new ATOM 849 N GLU A 58 -4.858 0.577 6.968 1.00 0.61 N ATOM 850 CA GLU A 58 -4.692 -0.286 8.156 1.00 0.87 C ATOM 851 C GLU A 58 -3.355 -0.025 8.882 1.00 0.81 C ATOM 852 O GLU A 58 -3.311 0.025 10.118 1.00 0.95 O ATOM 853 CB GLU A 58 -4.794 -1.766 7.740 1.00 1.34 C ATOM 854 CG GLU A 58 -6.229 -2.176 7.371 1.00 1.68 C ATOM 855 CD GLU A 58 -6.346 -3.633 6.879 1.00 2.28 C ATOM 856 OE1 GLU A 58 -5.401 -4.189 6.268 1.00 3.58 O ATOM 857 OE2 GLU A 58 -7.396 -4.277 7.140 1.00 2.35 O ATOM 0 H GLU A 58 -4.891 0.055 6.092 1.00 0.61 H new ATOM 0 HA GLU A 58 -5.491 -0.045 8.857 1.00 0.87 H new ATOM 0 HB2 GLU A 58 -4.138 -1.947 6.889 1.00 1.34 H new ATOM 0 HB3 GLU A 58 -4.438 -2.395 8.556 1.00 1.34 H new ATOM 0 HG2 GLU A 58 -6.872 -2.042 8.241 1.00 1.68 H new ATOM 0 HG3 GLU A 58 -6.601 -1.508 6.594 1.00 1.68 H new ATOM 864 N SER A 59 -2.268 0.191 8.131 1.00 0.86 N ATOM 865 CA SER A 59 -0.939 0.536 8.674 1.00 1.12 C ATOM 866 C SER A 59 -0.946 1.880 9.409 1.00 1.02 C ATOM 867 O SER A 59 -0.317 1.996 10.454 1.00 1.23 O ATOM 868 CB SER A 59 0.130 0.575 7.574 1.00 1.45 C ATOM 869 OG SER A 59 0.206 -0.655 6.863 1.00 1.87 O ATOM 0 H SER A 59 -2.282 0.131 7.113 1.00 0.86 H new ATOM 0 HA SER A 59 -0.694 -0.252 9.386 1.00 1.12 H new ATOM 0 HB2 SER A 59 -0.095 1.383 6.878 1.00 1.45 H new ATOM 0 HB3 SER A 59 1.100 0.798 8.018 1.00 1.45 H new ATOM 0 HG SER A 59 -0.686 -0.902 6.541 1.00 1.87 H new ATOM 875 N MET A 60 -1.690 2.882 8.924 1.00 0.92 N ATOM 876 CA MET A 60 -1.837 4.169 9.632 1.00 1.10 C ATOM 877 C MET A 60 -2.964 4.191 10.675 1.00 1.02 C ATOM 878 O MET A 60 -2.852 4.900 11.679 1.00 1.19 O ATOM 879 CB MET A 60 -1.971 5.333 8.642 1.00 1.46 C ATOM 880 CG MET A 60 -0.785 5.494 7.681 1.00 1.63 C ATOM 881 SD MET A 60 0.862 5.050 8.317 1.00 1.73 S ATOM 882 CE MET A 60 1.896 5.570 6.927 1.00 2.39 C ATOM 0 H MET A 60 -2.202 2.830 8.043 1.00 0.92 H new ATOM 0 HA MET A 60 -0.916 4.295 10.201 1.00 1.10 H new ATOM 0 HB2 MET A 60 -2.880 5.192 8.057 1.00 1.46 H new ATOM 0 HB3 MET A 60 -2.094 6.259 9.204 1.00 1.46 H new ATOM 0 HG2 MET A 60 -0.981 4.888 6.797 1.00 1.63 H new ATOM 0 HG3 MET A 60 -0.753 6.533 7.354 1.00 1.63 H new ATOM 0 HE1 MET A 60 2.942 5.366 7.156 1.00 2.39 H new ATOM 0 HE2 MET A 60 1.606 5.019 6.032 1.00 2.39 H new ATOM 0 HE3 MET A 60 1.764 6.638 6.755 1.00 2.39 H new ATOM 892 N ARG A 61 -4.021 3.380 10.515 1.00 0.89 N ATOM 893 CA ARG A 61 -5.064 3.178 11.539 1.00 1.02 C ATOM 894 C ARG A 61 -4.458 2.621 12.823 1.00 0.94 C ATOM 895 O ARG A 61 -4.799 3.090 13.913 1.00 1.10 O ATOM 896 CB ARG A 61 -6.174 2.274 10.973 1.00 1.10 C ATOM 897 CG ARG A 61 -7.278 1.880 11.976 1.00 1.54 C ATOM 898 CD ARG A 61 -6.997 0.599 12.778 1.00 2.28 C ATOM 899 NE ARG A 61 -6.915 -0.582 11.901 1.00 3.17 N ATOM 900 CZ ARG A 61 -5.955 -1.525 11.916 1.00 4.71 C ATOM 901 NH1 ARG A 61 -4.931 -1.485 12.782 1.00 5.53 N ATOM 902 NH2 ARG A 61 -6.027 -2.535 11.040 1.00 5.85 N ATOM 0 H ARG A 61 -4.179 2.840 9.664 1.00 0.89 H new ATOM 0 HA ARG A 61 -5.514 4.136 11.797 1.00 1.02 H new ATOM 0 HB2 ARG A 61 -6.638 2.782 10.128 1.00 1.10 H new ATOM 0 HB3 ARG A 61 -5.716 1.364 10.585 1.00 1.10 H new ATOM 0 HG2 ARG A 61 -7.425 2.704 12.675 1.00 1.54 H new ATOM 0 HG3 ARG A 61 -8.214 1.753 11.432 1.00 1.54 H new ATOM 0 HD2 ARG A 61 -6.062 0.711 13.328 1.00 2.28 H new ATOM 0 HD3 ARG A 61 -7.785 0.451 13.516 1.00 2.28 H new ATOM 0 HE ARG A 61 -7.660 -0.696 11.214 1.00 3.17 H new ATOM 0 HH11 ARG A 61 -4.863 -0.723 13.457 1.00 5.53 H new ATOM 0 HH12 ARG A 61 -4.220 -2.217 12.766 1.00 5.53 H new ATOM 0 HH21 ARG A 61 -6.800 -2.580 10.376 1.00 5.85 H new ATOM 0 HH22 ARG A 61 -5.309 -3.259 11.036 1.00 5.85 H new ATOM 916 N ALA A 62 -3.505 1.696 12.691 1.00 0.77 N ATOM 917 CA ALA A 62 -2.703 1.189 13.809 1.00 0.79 C ATOM 918 C ALA A 62 -2.002 2.280 14.654 1.00 0.95 C ATOM 919 O ALA A 62 -1.829 2.086 15.858 1.00 1.12 O ATOM 920 CB ALA A 62 -1.672 0.211 13.243 1.00 1.05 C ATOM 0 H ALA A 62 -3.265 1.272 11.795 1.00 0.77 H new ATOM 0 HA ALA A 62 -3.389 0.703 14.503 1.00 0.79 H new ATOM 0 HB1 ALA A 62 -1.060 -0.183 14.055 1.00 1.05 H new ATOM 0 HB2 ALA A 62 -2.186 -0.611 12.744 1.00 1.05 H new ATOM 0 HB3 ALA A 62 -1.035 0.729 12.526 1.00 1.05 H new ATOM 926 N LEU A 63 -1.644 3.436 14.076 1.00 1.10 N ATOM 927 CA LEU A 63 -0.923 4.512 14.783 1.00 1.34 C ATOM 928 C LEU A 63 -1.852 5.532 15.465 1.00 1.59 C ATOM 929 O LEU A 63 -1.387 6.384 16.225 1.00 1.80 O ATOM 930 CB LEU A 63 0.042 5.210 13.802 1.00 1.50 C ATOM 931 CG LEU A 63 1.437 4.574 13.638 1.00 1.59 C ATOM 932 CD1 LEU A 63 2.322 4.817 14.860 1.00 2.10 C ATOM 933 CD2 LEU A 63 1.382 3.072 13.378 1.00 1.55 C ATOM 0 H LEU A 63 -1.846 3.655 13.100 1.00 1.10 H new ATOM 0 HA LEU A 63 -0.360 4.047 15.593 1.00 1.34 H new ATOM 0 HB2 LEU A 63 -0.434 5.245 12.822 1.00 1.50 H new ATOM 0 HB3 LEU A 63 0.174 6.241 14.129 1.00 1.50 H new ATOM 0 HG LEU A 63 1.867 5.065 12.765 1.00 1.59 H new ATOM 0 HD11 LEU A 63 3.295 4.352 14.703 1.00 2.10 H new ATOM 0 HD12 LEU A 63 2.451 5.889 15.008 1.00 2.10 H new ATOM 0 HD13 LEU A 63 1.851 4.383 15.742 1.00 2.10 H new ATOM 0 HD21 LEU A 63 2.395 2.684 13.272 1.00 1.55 H new ATOM 0 HD22 LEU A 63 0.889 2.576 14.214 1.00 1.55 H new ATOM 0 HD23 LEU A 63 0.823 2.882 12.462 1.00 1.55 H new