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 HD1:sc= -0.028 X(o=-0.028,f=0) USER MOD Set 1.3: A 60 MET CE :methyl 179:sc= 0 (180deg=-0.000116) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.708 K(o=0.71,f=-3.7!) USER MOD Single : A 51 HIS : no HE2:sc= 1.08 K(o=1.1,f=-3.3!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 89:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.538 0.834 7.093 1.00 1.16 N ATOM 432 CA PRO A 31 6.942 1.410 5.804 1.00 1.43 C ATOM 433 C PRO A 31 7.096 0.371 4.686 1.00 1.15 C ATOM 434 O PRO A 31 6.934 0.721 3.516 1.00 1.30 O ATOM 435 CB PRO A 31 8.257 2.150 6.081 1.00 1.85 C ATOM 436 CG PRO A 31 8.840 1.396 7.274 1.00 1.55 C ATOM 437 CD PRO A 31 7.590 1.059 8.077 1.00 1.21 C ATOM 0 HA PRO A 31 6.166 2.078 5.429 1.00 1.43 H new ATOM 0 HB2 PRO A 31 8.925 2.119 5.220 1.00 1.85 H new ATOM 0 HB3 PRO A 31 8.086 3.201 6.314 1.00 1.85 H new ATOM 0 HG2 PRO A 31 9.381 0.501 6.966 1.00 1.55 H new ATOM 0 HG3 PRO A 31 9.538 2.010 7.844 1.00 1.55 H new ATOM 0 HD2 PRO A 31 7.747 0.173 8.692 1.00 1.21 H new ATOM 0 HD3 PRO A 31 7.327 1.873 8.752 1.00 1.21 H new ATOM 445 N GLU A 32 7.270 -0.915 5.015 1.00 0.90 N ATOM 446 CA GLU A 32 7.204 -2.013 4.042 1.00 0.85 C ATOM 447 C GLU A 32 5.912 -2.005 3.201 1.00 0.71 C ATOM 448 O GLU A 32 5.942 -2.430 2.047 1.00 0.63 O ATOM 449 CB GLU A 32 7.349 -3.375 4.747 1.00 0.89 C ATOM 450 CG GLU A 32 6.272 -3.680 5.809 1.00 2.14 C ATOM 451 CD GLU A 32 6.786 -3.526 7.238 1.00 3.07 C ATOM 452 OE1 GLU A 32 7.412 -2.485 7.542 1.00 4.17 O ATOM 453 OE2 GLU A 32 6.540 -4.436 8.070 1.00 3.83 O ATOM 0 H GLU A 32 7.461 -1.225 5.968 1.00 0.90 H new ATOM 0 HA GLU A 32 8.037 -1.857 3.357 1.00 0.85 H new ATOM 0 HB2 GLU A 32 7.326 -4.161 3.993 1.00 0.89 H new ATOM 0 HB3 GLU A 32 8.329 -3.418 5.223 1.00 0.89 H new ATOM 0 HG2 GLU A 32 5.423 -3.013 5.660 1.00 2.14 H new ATOM 0 HG3 GLU A 32 5.907 -4.697 5.667 1.00 2.14 H new ATOM 460 N THR A 33 4.803 -1.472 3.734 1.00 0.75 N ATOM 461 CA THR A 33 3.511 -1.384 3.034 1.00 0.67 C ATOM 462 C THR A 33 3.468 -0.202 2.072 1.00 0.72 C ATOM 463 O THR A 33 2.865 -0.311 1.011 1.00 0.72 O ATOM 464 CB THR A 33 2.314 -1.304 3.991 1.00 0.74 C ATOM 465 OG1 THR A 33 2.381 -0.148 4.793 1.00 0.85 O ATOM 466 CG2 THR A 33 2.206 -2.517 4.911 1.00 0.74 C ATOM 0 H THR A 33 4.777 -1.084 4.677 1.00 0.75 H new ATOM 0 HA THR A 33 3.427 -2.312 2.468 1.00 0.67 H new ATOM 0 HB THR A 33 1.432 -1.273 3.352 1.00 0.74 H new ATOM 0 HG1 THR A 33 1.606 -0.120 5.392 1.00 0.85 H new ATOM 0 HG21 THR A 33 1.341 -2.402 5.564 1.00 0.74 H new ATOM 0 HG22 THR A 33 2.091 -3.420 4.311 1.00 0.74 H new ATOM 0 HG23 THR A 33 3.109 -2.596 5.516 1.00 0.74 H new ATOM 474 N LYS A 34 4.179 0.894 2.370 1.00 0.84 N ATOM 475 CA LYS A 34 4.337 2.037 1.454 1.00 1.00 C ATOM 476 C LYS A 34 5.303 1.692 0.308 1.00 0.92 C ATOM 477 O LYS A 34 5.037 2.022 -0.845 1.00 0.89 O ATOM 478 CB LYS A 34 4.639 3.320 2.265 1.00 1.43 C ATOM 479 CG LYS A 34 6.049 3.922 2.148 1.00 1.26 C ATOM 480 CD LYS A 34 6.220 5.105 3.116 1.00 2.00 C ATOM 481 CE LYS A 34 7.582 5.800 2.972 1.00 2.40 C ATOM 482 NZ LYS A 34 7.570 6.840 1.916 1.00 2.84 N ATOM 0 H LYS A 34 4.665 1.015 3.259 1.00 0.84 H new ATOM 0 HA LYS A 34 3.406 2.260 0.933 1.00 1.00 H new ATOM 0 HB2 LYS A 34 3.922 4.084 1.964 1.00 1.43 H new ATOM 0 HB3 LYS A 34 4.452 3.104 3.317 1.00 1.43 H new ATOM 0 HG2 LYS A 34 6.795 3.158 2.366 1.00 1.26 H new ATOM 0 HG3 LYS A 34 6.223 4.255 1.125 1.00 1.26 H new ATOM 0 HD2 LYS A 34 5.426 5.831 2.939 1.00 2.00 H new ATOM 0 HD3 LYS A 34 6.105 4.750 4.140 1.00 2.00 H new ATOM 0 HE2 LYS A 34 7.859 6.254 3.924 1.00 2.40 H new ATOM 0 HE3 LYS A 34 8.345 5.057 2.739 1.00 2.40 H new ATOM 0 HZ1 LYS A 34 8.509 7.282 1.854 1.00 2.84 H new ATOM 0 HZ2 LYS A 34 7.331 6.404 1.002 1.00 2.84 H new ATOM 0 HZ3 LYS A 34 6.861 7.564 2.150 1.00 2.84 H new ATOM 496 N LYS A 35 6.337 0.888 0.591 1.00 0.89 N ATOM 497 CA LYS A 35 7.208 0.265 -0.428 1.00 0.82 C ATOM 498 C LYS A 35 6.466 -0.818 -1.244 1.00 0.58 C ATOM 499 O LYS A 35 6.669 -0.923 -2.453 1.00 0.48 O ATOM 500 CB LYS A 35 8.496 -0.267 0.246 1.00 1.01 C ATOM 501 CG LYS A 35 9.618 0.780 0.453 1.00 1.39 C ATOM 502 CD LYS A 35 9.274 1.974 1.365 1.00 1.60 C ATOM 503 CE LYS A 35 10.397 3.023 1.455 1.00 2.20 C ATOM 504 NZ LYS A 35 11.552 2.580 2.269 1.00 2.88 N ATOM 0 H LYS A 35 6.600 0.646 1.546 1.00 0.89 H new ATOM 0 HA LYS A 35 7.497 1.024 -1.155 1.00 0.82 H new ATOM 0 HB2 LYS A 35 8.231 -0.687 1.216 1.00 1.01 H new ATOM 0 HB3 LYS A 35 8.891 -1.084 -0.358 1.00 1.01 H new ATOM 0 HG2 LYS A 35 10.489 0.272 0.868 1.00 1.39 H new ATOM 0 HG3 LYS A 35 9.910 1.167 -0.523 1.00 1.39 H new ATOM 0 HD2 LYS A 35 8.368 2.454 0.995 1.00 1.60 H new ATOM 0 HD3 LYS A 35 9.052 1.604 2.366 1.00 1.60 H new ATOM 0 HE2 LYS A 35 10.742 3.263 0.449 1.00 2.20 H new ATOM 0 HE3 LYS A 35 9.993 3.941 1.881 1.00 2.20 H new ATOM 0 HZ1 LYS A 35 12.271 3.331 2.289 1.00 2.88 H new ATOM 0 HZ2 LYS A 35 11.236 2.377 3.239 1.00 2.88 H new ATOM 0 HZ3 LYS A 35 11.961 1.720 1.852 1.00 2.88 H new ATOM 518 N ALA A 36 5.550 -1.585 -0.639 1.00 0.58 N ATOM 519 CA ALA A 36 4.692 -2.545 -1.354 1.00 0.46 C ATOM 520 C ALA A 36 3.643 -1.849 -2.242 1.00 0.36 C ATOM 521 O ALA A 36 3.396 -2.294 -3.363 1.00 0.31 O ATOM 522 CB ALA A 36 4.012 -3.486 -0.351 1.00 0.56 C ATOM 0 H ALA A 36 5.381 -1.558 0.366 1.00 0.58 H new ATOM 0 HA ALA A 36 5.332 -3.125 -2.019 1.00 0.46 H new ATOM 0 HB1 ALA A 36 3.379 -4.193 -0.887 1.00 0.56 H new ATOM 0 HB2 ALA A 36 4.772 -4.031 0.209 1.00 0.56 H new ATOM 0 HB3 ALA A 36 3.401 -2.903 0.339 1.00 0.56 H new ATOM 528 N ARG A 37 3.070 -0.733 -1.764 1.00 0.46 N ATOM 529 CA ARG A 37 2.152 0.151 -2.497 1.00 0.52 C ATOM 530 C ARG A 37 2.830 0.701 -3.737 1.00 0.52 C ATOM 531 O ARG A 37 2.299 0.562 -4.830 1.00 0.51 O ATOM 532 CB ARG A 37 1.711 1.288 -1.554 1.00 0.71 C ATOM 533 CG ARG A 37 0.767 2.328 -2.179 1.00 1.00 C ATOM 534 CD ARG A 37 0.635 3.561 -1.274 1.00 1.45 C ATOM 535 NE ARG A 37 1.923 4.263 -1.157 1.00 2.27 N ATOM 536 CZ ARG A 37 2.167 5.364 -0.429 1.00 2.89 C ATOM 537 NH1 ARG A 37 1.193 5.985 0.255 1.00 3.20 N ATOM 538 NH2 ARG A 37 3.416 5.850 -0.390 1.00 3.99 N ATOM 0 H ARG A 37 3.242 -0.408 -0.813 1.00 0.46 H new ATOM 0 HA ARG A 37 1.274 -0.407 -2.824 1.00 0.52 H new ATOM 0 HB2 ARG A 37 1.218 0.849 -0.687 1.00 0.71 H new ATOM 0 HB3 ARG A 37 2.601 1.801 -1.189 1.00 0.71 H new ATOM 0 HG2 ARG A 37 1.145 2.628 -3.156 1.00 1.00 H new ATOM 0 HG3 ARG A 37 -0.215 1.883 -2.340 1.00 1.00 H new ATOM 0 HD2 ARG A 37 -0.117 4.237 -1.680 1.00 1.45 H new ATOM 0 HD3 ARG A 37 0.290 3.257 -0.286 1.00 1.45 H new ATOM 0 HE ARG A 37 2.708 3.875 -1.681 1.00 2.27 H new ATOM 0 HH11 ARG A 37 0.240 5.622 0.229 1.00 3.20 H new ATOM 0 HH12 ARG A 37 1.406 6.820 0.801 1.00 3.20 H new ATOM 0 HH21 ARG A 37 4.161 5.384 -0.908 1.00 3.99 H new ATOM 0 HH22 ARG A 37 3.621 6.686 0.158 1.00 3.99 H new ATOM 552 N ASP A 38 4.013 1.280 -3.575 1.00 0.58 N ATOM 553 CA ASP A 38 4.753 1.883 -4.674 1.00 0.69 C ATOM 554 C ASP A 38 5.182 0.815 -5.688 1.00 0.55 C ATOM 555 O ASP A 38 4.975 1.009 -6.880 1.00 0.62 O ATOM 556 CB ASP A 38 5.929 2.687 -4.112 1.00 0.93 C ATOM 557 CG ASP A 38 5.495 3.898 -3.276 1.00 1.86 C ATOM 558 OD1 ASP A 38 4.306 4.299 -3.293 1.00 2.84 O ATOM 559 OD2 ASP A 38 6.378 4.508 -2.629 1.00 2.54 O ATOM 0 H ASP A 38 4.487 1.344 -2.674 1.00 0.58 H new ATOM 0 HA ASP A 38 4.114 2.577 -5.220 1.00 0.69 H new ATOM 0 HB2 ASP A 38 6.546 2.032 -3.497 1.00 0.93 H new ATOM 0 HB3 ASP A 38 6.553 3.030 -4.938 1.00 0.93 H new ATOM 564 N ALA A 39 5.633 -0.362 -5.241 1.00 0.48 N ATOM 565 CA ALA A 39 5.858 -1.511 -6.121 1.00 0.49 C ATOM 566 C ALA A 39 4.572 -1.984 -6.835 1.00 0.44 C ATOM 567 O ALA A 39 4.628 -2.380 -7.998 1.00 0.61 O ATOM 568 CB ALA A 39 6.499 -2.638 -5.304 1.00 0.52 C ATOM 0 H ALA A 39 5.851 -0.543 -4.261 1.00 0.48 H new ATOM 0 HA ALA A 39 6.533 -1.205 -6.920 1.00 0.49 H new ATOM 0 HB1 ALA A 39 6.672 -3.501 -5.947 1.00 0.52 H new ATOM 0 HB2 ALA A 39 7.449 -2.295 -4.893 1.00 0.52 H new ATOM 0 HB3 ALA A 39 5.833 -2.921 -4.489 1.00 0.52 H new ATOM 574 N CYS A 40 3.399 -1.913 -6.197 1.00 0.32 N ATOM 575 CA CYS A 40 2.124 -2.246 -6.841 1.00 0.28 C ATOM 576 C CYS A 40 1.755 -1.203 -7.906 1.00 0.27 C ATOM 577 O CYS A 40 1.384 -1.554 -9.023 1.00 0.37 O ATOM 578 CB CYS A 40 1.010 -2.339 -5.779 1.00 0.36 C ATOM 579 SG CYS A 40 -0.526 -3.137 -6.322 1.00 0.42 S ATOM 0 H CYS A 40 3.307 -1.624 -5.223 1.00 0.32 H new ATOM 0 HA CYS A 40 2.231 -3.211 -7.336 1.00 0.28 H new ATOM 0 HB2 CYS A 40 1.397 -2.885 -4.919 1.00 0.36 H new ATOM 0 HB3 CYS A 40 0.774 -1.331 -5.437 1.00 0.36 H new ATOM 584 N ILE A 41 1.906 0.089 -7.604 1.00 0.34 N ATOM 585 CA ILE A 41 1.635 1.178 -8.548 1.00 0.50 C ATOM 586 C ILE A 41 2.649 1.158 -9.705 1.00 0.61 C ATOM 587 O ILE A 41 2.265 1.427 -10.847 1.00 0.74 O ATOM 588 CB ILE A 41 1.540 2.526 -7.788 1.00 0.68 C ATOM 589 CG1 ILE A 41 0.109 2.775 -7.252 1.00 0.77 C ATOM 590 CG2 ILE A 41 1.863 3.732 -8.684 1.00 0.93 C ATOM 591 CD1 ILE A 41 -0.394 1.837 -6.151 1.00 0.60 C ATOM 0 H ILE A 41 2.222 0.412 -6.690 1.00 0.34 H new ATOM 0 HA ILE A 41 0.664 1.037 -9.022 1.00 0.50 H new ATOM 0 HB ILE A 41 2.266 2.441 -6.979 1.00 0.68 H new ATOM 0 HG12 ILE A 41 0.062 3.796 -6.875 1.00 0.77 H new ATOM 0 HG13 ILE A 41 -0.583 2.713 -8.092 1.00 0.77 H new ATOM 0 HG21 ILE A 41 1.782 4.650 -8.102 1.00 0.93 H new ATOM 0 HG22 ILE A 41 2.878 3.636 -9.071 1.00 0.93 H new ATOM 0 HG23 ILE A 41 1.159 3.766 -9.516 1.00 0.93 H new ATOM 0 HD11 ILE A 41 -1.407 2.120 -5.867 1.00 0.60 H new ATOM 0 HD12 ILE A 41 -0.394 0.811 -6.519 1.00 0.60 H new ATOM 0 HD13 ILE A 41 0.261 1.911 -5.283 1.00 0.60 H new ATOM 603 N ILE A 42 3.903 0.761 -9.461 1.00 0.61 N ATOM 604 CA ILE A 42 4.907 0.541 -10.520 1.00 0.76 C ATOM 605 C ILE A 42 4.472 -0.608 -11.447 1.00 0.78 C ATOM 606 O ILE A 42 4.462 -0.453 -12.672 1.00 0.92 O ATOM 607 CB ILE A 42 6.304 0.311 -9.888 1.00 0.85 C ATOM 608 CG1 ILE A 42 6.861 1.649 -9.345 1.00 0.93 C ATOM 609 CG2 ILE A 42 7.312 -0.304 -10.879 1.00 1.03 C ATOM 610 CD1 ILE A 42 8.033 1.493 -8.365 1.00 1.92 C ATOM 0 H ILE A 42 4.256 0.581 -8.521 1.00 0.61 H new ATOM 0 HA ILE A 42 4.981 1.431 -11.144 1.00 0.76 H new ATOM 0 HB ILE A 42 6.173 -0.403 -9.075 1.00 0.85 H new ATOM 0 HG12 ILE A 42 7.185 2.263 -10.186 1.00 0.93 H new ATOM 0 HG13 ILE A 42 6.056 2.189 -8.847 1.00 0.93 H new ATOM 0 HG21 ILE A 42 8.272 -0.443 -10.382 1.00 1.03 H new ATOM 0 HG22 ILE A 42 6.940 -1.268 -11.225 1.00 1.03 H new ATOM 0 HG23 ILE A 42 7.438 0.364 -11.731 1.00 1.03 H new ATOM 0 HD11 ILE A 42 8.363 2.477 -8.033 1.00 1.92 H new ATOM 0 HD12 ILE A 42 7.711 0.908 -7.503 1.00 1.92 H new ATOM 0 HD13 ILE A 42 8.858 0.983 -8.862 1.00 1.92 H new ATOM 622 N GLU A 43 4.073 -1.748 -10.881 1.00 0.71 N ATOM 623 CA GLU A 43 3.827 -2.987 -11.631 1.00 0.86 C ATOM 624 C GLU A 43 2.424 -3.083 -12.259 1.00 0.92 C ATOM 625 O GLU A 43 2.276 -3.636 -13.350 1.00 1.21 O ATOM 626 CB GLU A 43 4.056 -4.183 -10.691 1.00 1.02 C ATOM 627 CG GLU A 43 5.502 -4.348 -10.203 1.00 1.56 C ATOM 628 CD GLU A 43 6.404 -5.071 -11.213 1.00 2.44 C ATOM 629 OE1 GLU A 43 6.851 -4.422 -12.194 1.00 3.78 O ATOM 630 OE2 GLU A 43 6.730 -6.267 -11.010 1.00 2.97 O ATOM 0 H GLU A 43 3.909 -1.841 -9.879 1.00 0.71 H new ATOM 0 HA GLU A 43 4.525 -2.991 -12.468 1.00 0.86 H new ATOM 0 HB2 GLU A 43 3.404 -4.076 -9.824 1.00 1.02 H new ATOM 0 HB3 GLU A 43 3.754 -5.095 -11.206 1.00 1.02 H new ATOM 0 HG2 GLU A 43 5.921 -3.364 -9.991 1.00 1.56 H new ATOM 0 HG3 GLU A 43 5.501 -4.903 -9.265 1.00 1.56 H new ATOM 637 N LYS A 44 1.391 -2.575 -11.579 1.00 0.77 N ATOM 638 CA LYS A 44 -0.039 -2.848 -11.844 1.00 1.04 C ATOM 639 C LYS A 44 -0.886 -1.574 -11.975 1.00 1.05 C ATOM 640 O LYS A 44 -1.845 -1.564 -12.746 1.00 1.37 O ATOM 641 CB LYS A 44 -0.622 -3.738 -10.722 1.00 1.23 C ATOM 642 CG LYS A 44 0.292 -4.879 -10.233 1.00 1.58 C ATOM 643 CD LYS A 44 -0.388 -5.773 -9.185 1.00 1.88 C ATOM 644 CE LYS A 44 0.567 -6.867 -8.681 1.00 2.52 C ATOM 645 NZ LYS A 44 0.055 -7.529 -7.454 1.00 3.28 N ATOM 0 H LYS A 44 1.526 -1.936 -10.796 1.00 0.77 H new ATOM 0 HA LYS A 44 -0.083 -3.362 -12.804 1.00 1.04 H new ATOM 0 HB2 LYS A 44 -0.868 -3.103 -9.871 1.00 1.23 H new ATOM 0 HB3 LYS A 44 -1.557 -4.172 -11.076 1.00 1.23 H new ATOM 0 HG2 LYS A 44 0.593 -5.489 -11.085 1.00 1.58 H new ATOM 0 HG3 LYS A 44 1.201 -4.454 -9.808 1.00 1.58 H new ATOM 0 HD2 LYS A 44 -0.722 -5.163 -8.345 1.00 1.88 H new ATOM 0 HD3 LYS A 44 -1.276 -6.233 -9.618 1.00 1.88 H new ATOM 0 HE2 LYS A 44 0.709 -7.613 -9.463 1.00 2.52 H new ATOM 0 HE3 LYS A 44 1.544 -6.429 -8.476 1.00 2.52 H new ATOM 0 HZ1 LYS A 44 0.728 -8.260 -7.147 1.00 3.28 H new ATOM 0 HZ2 LYS A 44 -0.057 -6.822 -6.699 1.00 3.28 H new ATOM 0 HZ3 LYS A 44 -0.866 -7.969 -7.655 1.00 3.28 H new ATOM 659 N GLY A 45 -0.521 -0.509 -11.255 1.00 0.84 N ATOM 660 CA GLY A 45 -1.192 0.799 -11.287 1.00 0.94 C ATOM 661 C GLY A 45 -2.330 0.968 -10.269 1.00 0.91 C ATOM 662 O GLY A 45 -2.872 -0.005 -9.748 1.00 0.95 O ATOM 0 H GLY A 45 0.272 -0.531 -10.614 1.00 0.84 H new ATOM 0 HA2 GLY A 45 -0.449 1.577 -11.111 1.00 0.94 H new ATOM 0 HA3 GLY A 45 -1.592 0.961 -12.288 1.00 0.94 H new ATOM 666 N GLU A 46 -2.716 2.216 -9.980 1.00 1.01 N ATOM 667 CA GLU A 46 -3.730 2.556 -8.956 1.00 1.15 C ATOM 668 C GLU A 46 -5.110 1.912 -9.210 1.00 1.20 C ATOM 669 O GLU A 46 -5.846 1.622 -8.263 1.00 1.38 O ATOM 670 CB GLU A 46 -3.883 4.086 -8.846 1.00 1.34 C ATOM 671 CG GLU A 46 -2.642 4.734 -8.221 1.00 1.45 C ATOM 672 CD GLU A 46 -2.810 6.239 -7.985 1.00 1.99 C ATOM 673 OE1 GLU A 46 -3.484 6.634 -7.002 1.00 2.68 O ATOM 674 OE2 GLU A 46 -2.223 7.043 -8.750 1.00 2.93 O ATOM 0 H GLU A 46 -2.332 3.034 -10.453 1.00 1.01 H new ATOM 0 HA GLU A 46 -3.361 2.142 -8.017 1.00 1.15 H new ATOM 0 HB2 GLU A 46 -4.054 4.507 -9.837 1.00 1.34 H new ATOM 0 HB3 GLU A 46 -4.760 4.322 -8.243 1.00 1.34 H new ATOM 0 HG2 GLU A 46 -2.422 4.245 -7.272 1.00 1.45 H new ATOM 0 HG3 GLU A 46 -1.784 4.567 -8.872 1.00 1.45 H new ATOM 681 N GLU A 47 -5.423 1.638 -10.479 1.00 1.18 N ATOM 682 CA GLU A 47 -6.598 0.905 -10.980 1.00 1.39 C ATOM 683 C GLU A 47 -6.628 -0.604 -10.638 1.00 1.23 C ATOM 684 O GLU A 47 -7.671 -1.244 -10.812 1.00 1.76 O ATOM 685 CB GLU A 47 -6.708 1.153 -12.503 1.00 1.73 C ATOM 686 CG GLU A 47 -5.486 0.660 -13.313 1.00 2.72 C ATOM 687 CD GLU A 47 -5.380 1.269 -14.722 1.00 3.64 C ATOM 688 OE1 GLU A 47 -5.488 2.515 -14.858 1.00 3.59 O ATOM 689 OE2 GLU A 47 -5.097 0.535 -15.705 1.00 5.14 O ATOM 0 H GLU A 47 -4.820 1.943 -11.243 1.00 1.18 H new ATOM 0 HA GLU A 47 -7.471 1.296 -10.458 1.00 1.39 H new ATOM 0 HB2 GLU A 47 -7.603 0.656 -12.877 1.00 1.73 H new ATOM 0 HB3 GLU A 47 -6.839 2.221 -12.678 1.00 1.73 H new ATOM 0 HG2 GLU A 47 -4.577 0.894 -12.758 1.00 2.72 H new ATOM 0 HG3 GLU A 47 -5.535 -0.425 -13.401 1.00 2.72 H new ATOM 696 N HIS A 48 -5.528 -1.169 -10.121 1.00 0.90 N ATOM 697 CA HIS A 48 -5.385 -2.587 -9.740 1.00 0.79 C ATOM 698 C HIS A 48 -4.840 -2.805 -8.305 1.00 0.57 C ATOM 699 O HIS A 48 -4.516 -3.937 -7.944 1.00 0.68 O ATOM 700 CB HIS A 48 -4.490 -3.302 -10.771 1.00 1.00 C ATOM 701 CG HIS A 48 -5.005 -3.307 -12.191 1.00 1.34 C ATOM 702 ND1 HIS A 48 -4.378 -2.748 -13.280 1.00 1.91 N ATOM 703 CD2 HIS A 48 -6.132 -3.928 -12.656 1.00 1.89 C ATOM 704 CE1 HIS A 48 -5.129 -2.985 -14.367 1.00 2.02 C ATOM 705 NE2 HIS A 48 -6.208 -3.722 -14.042 1.00 2.01 N ATOM 0 H HIS A 48 -4.678 -0.632 -9.949 1.00 0.90 H new ATOM 0 HA HIS A 48 -6.387 -3.015 -9.738 1.00 0.79 H new ATOM 0 HB2 HIS A 48 -3.507 -2.830 -10.762 1.00 1.00 H new ATOM 0 HB3 HIS A 48 -4.351 -4.334 -10.450 1.00 1.00 H new ATOM 0 HD1 HIS A 48 -3.494 -2.240 -13.264 1.00 1.91 H new ATOM 0 HD2 HIS A 48 -6.841 -4.482 -12.059 1.00 1.89 H new ATOM 0 HE1 HIS A 48 -4.900 -2.634 -15.362 1.00 2.02 H new ATOM 713 N CYS A 49 -4.709 -1.752 -7.487 1.00 0.48 N ATOM 714 CA CYS A 49 -3.984 -1.784 -6.199 1.00 0.45 C ATOM 715 C CYS A 49 -4.821 -1.347 -4.974 1.00 0.54 C ATOM 716 O CYS A 49 -4.268 -0.899 -3.965 1.00 0.64 O ATOM 717 CB CYS A 49 -2.685 -0.980 -6.344 1.00 0.48 C ATOM 718 SG CYS A 49 -1.478 -1.741 -7.457 1.00 0.36 S ATOM 0 H CYS A 49 -5.108 -0.838 -7.700 1.00 0.48 H new ATOM 0 HA CYS A 49 -3.751 -2.826 -5.980 1.00 0.45 H new ATOM 0 HB2 CYS A 49 -2.925 0.018 -6.711 1.00 0.48 H new ATOM 0 HB3 CYS A 49 -2.232 -0.858 -5.360 1.00 0.48 H new ATOM 723 N GLY A 50 -6.154 -1.448 -5.046 1.00 0.55 N ATOM 724 CA GLY A 50 -7.058 -0.922 -4.015 1.00 0.65 C ATOM 725 C GLY A 50 -6.865 -1.541 -2.623 1.00 0.69 C ATOM 726 O GLY A 50 -6.844 -0.810 -1.627 1.00 0.81 O ATOM 0 H GLY A 50 -6.638 -1.898 -5.823 1.00 0.55 H new ATOM 0 HA2 GLY A 50 -6.917 0.156 -3.942 1.00 0.65 H new ATOM 0 HA3 GLY A 50 -8.087 -1.088 -4.333 1.00 0.65 H new ATOM 730 N HIS A 51 -6.662 -2.860 -2.531 1.00 0.69 N ATOM 731 CA HIS A 51 -6.436 -3.530 -1.246 1.00 0.81 C ATOM 732 C HIS A 51 -5.017 -3.296 -0.692 1.00 0.61 C ATOM 733 O HIS A 51 -4.806 -3.381 0.517 1.00 0.57 O ATOM 734 CB HIS A 51 -6.800 -5.020 -1.331 1.00 1.12 C ATOM 735 CG HIS A 51 -6.812 -5.681 0.028 1.00 2.19 C ATOM 736 ND1 HIS A 51 -7.516 -5.253 1.135 1.00 3.51 N ATOM 737 CD2 HIS A 51 -6.036 -6.733 0.433 1.00 3.47 C ATOM 738 CE1 HIS A 51 -7.147 -6.004 2.184 1.00 4.88 C ATOM 739 NE2 HIS A 51 -6.253 -6.936 1.805 1.00 5.02 N ATOM 0 H HIS A 51 -6.650 -3.487 -3.335 1.00 0.69 H new ATOM 0 HA HIS A 51 -7.108 -3.072 -0.520 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -7.781 -5.127 -1.794 1.00 1.12 H new ATOM 0 HB3 HIS A 51 -6.085 -5.531 -1.976 1.00 1.12 H new ATOM 0 HD1 HIS A 51 -8.199 -4.496 1.153 1.00 3.51 H new ATOM 0 HD2 HIS A 51 -5.371 -7.308 -0.195 1.00 3.47 H new ATOM 0 HE1 HIS A 51 -7.516 -5.878 3.191 1.00 4.88 H new ATOM 747 N LEU A 52 -4.041 -2.936 -1.530 1.00 0.60 N ATOM 748 CA LEU A 52 -2.726 -2.484 -1.070 1.00 0.56 C ATOM 749 C LEU A 52 -2.830 -1.104 -0.389 1.00 0.51 C ATOM 750 O LEU A 52 -2.339 -0.904 0.720 1.00 0.49 O ATOM 751 CB LEU A 52 -1.739 -2.480 -2.259 1.00 0.69 C ATOM 752 CG LEU A 52 -0.276 -2.785 -1.887 1.00 0.69 C ATOM 753 CD1 LEU A 52 0.204 -2.024 -0.651 1.00 0.95 C ATOM 754 CD2 LEU A 52 -0.064 -4.276 -1.643 1.00 1.00 C ATOM 0 H LEU A 52 -4.140 -2.950 -2.545 1.00 0.60 H new ATOM 0 HA LEU A 52 -2.343 -3.174 -0.318 1.00 0.56 H new ATOM 0 HB2 LEU A 52 -2.073 -3.214 -2.992 1.00 0.69 H new ATOM 0 HB3 LEU A 52 -1.780 -1.504 -2.743 1.00 0.69 H new ATOM 0 HG LEU A 52 0.310 -2.453 -2.744 1.00 0.69 H new ATOM 0 HD11 LEU A 52 1.242 -2.284 -0.444 1.00 0.95 H new ATOM 0 HD12 LEU A 52 0.128 -0.952 -0.832 1.00 0.95 H new ATOM 0 HD13 LEU A 52 -0.415 -2.293 0.205 1.00 0.95 H new ATOM 0 HD21 LEU A 52 0.979 -4.457 -1.383 1.00 1.00 H new ATOM 0 HD22 LEU A 52 -0.705 -4.606 -0.825 1.00 1.00 H new ATOM 0 HD23 LEU A 52 -0.314 -4.832 -2.547 1.00 1.00 H new ATOM 766 N ILE A 53 -3.539 -0.164 -1.020 1.00 0.60 N ATOM 767 CA ILE A 53 -3.828 1.175 -0.471 1.00 0.72 C ATOM 768 C ILE A 53 -4.586 1.067 0.865 1.00 0.75 C ATOM 769 O ILE A 53 -4.272 1.775 1.831 1.00 0.83 O ATOM 770 CB ILE A 53 -4.604 1.979 -1.535 1.00 0.83 C ATOM 771 CG1 ILE A 53 -3.657 2.284 -2.721 1.00 0.87 C ATOM 772 CG2 ILE A 53 -5.209 3.288 -0.994 1.00 1.00 C ATOM 773 CD1 ILE A 53 -4.436 2.553 -4.003 1.00 0.93 C ATOM 0 H ILE A 53 -3.939 -0.310 -1.947 1.00 0.60 H new ATOM 0 HA ILE A 53 -2.902 1.704 -0.246 1.00 0.72 H new ATOM 0 HB ILE A 53 -5.446 1.366 -1.855 1.00 0.83 H new ATOM 0 HG12 ILE A 53 -3.039 3.149 -2.481 1.00 0.87 H new ATOM 0 HG13 ILE A 53 -2.981 1.442 -2.874 1.00 0.87 H new ATOM 0 HG21 ILE A 53 -5.740 3.802 -1.795 1.00 1.00 H new ATOM 0 HG22 ILE A 53 -5.904 3.061 -0.186 1.00 1.00 H new ATOM 0 HG23 ILE A 53 -4.412 3.929 -0.618 1.00 1.00 H new ATOM 0 HD11 ILE A 53 -3.739 2.763 -4.815 1.00 0.93 H new ATOM 0 HD12 ILE A 53 -5.034 1.678 -4.256 1.00 0.93 H new ATOM 0 HD13 ILE A 53 -5.092 3.411 -3.857 1.00 0.93 H new ATOM 785 N GLU A 54 -5.536 0.128 0.929 1.00 0.72 N ATOM 786 CA GLU A 54 -6.273 -0.230 2.146 1.00 0.77 C ATOM 787 C GLU A 54 -5.364 -0.795 3.256 1.00 0.66 C ATOM 788 O GLU A 54 -5.428 -0.358 4.404 1.00 0.69 O ATOM 789 CB GLU A 54 -7.377 -1.226 1.775 1.00 0.87 C ATOM 790 CG GLU A 54 -8.253 -1.575 2.979 1.00 0.94 C ATOM 791 CD GLU A 54 -9.447 -2.452 2.604 1.00 1.24 C ATOM 792 OE1 GLU A 54 -9.418 -3.211 1.604 1.00 1.73 O ATOM 793 OE2 GLU A 54 -10.452 -2.423 3.352 1.00 2.24 O ATOM 0 H GLU A 54 -5.821 -0.418 0.116 1.00 0.72 H new ATOM 0 HA GLU A 54 -6.710 0.679 2.560 1.00 0.77 H new ATOM 0 HB2 GLU A 54 -7.997 -0.804 0.984 1.00 0.87 H new ATOM 0 HB3 GLU A 54 -6.927 -2.135 1.376 1.00 0.87 H new ATOM 0 HG2 GLU A 54 -7.649 -2.090 3.726 1.00 0.94 H new ATOM 0 HG3 GLU A 54 -8.613 -0.655 3.440 1.00 0.94 H new ATOM 800 N ALA A 55 -4.480 -1.733 2.915 1.00 0.54 N ATOM 801 CA ALA A 55 -3.554 -2.351 3.862 1.00 0.47 C ATOM 802 C ALA A 55 -2.538 -1.338 4.410 1.00 0.47 C ATOM 803 O ALA A 55 -2.233 -1.359 5.601 1.00 0.50 O ATOM 804 CB ALA A 55 -2.864 -3.530 3.173 1.00 0.51 C ATOM 0 H ALA A 55 -4.386 -2.088 1.963 1.00 0.54 H new ATOM 0 HA ALA A 55 -4.112 -2.714 4.725 1.00 0.47 H new ATOM 0 HB1 ALA A 55 -2.169 -4.002 3.868 1.00 0.51 H new ATOM 0 HB2 ALA A 55 -3.613 -4.257 2.859 1.00 0.51 H new ATOM 0 HB3 ALA A 55 -2.318 -3.172 2.300 1.00 0.51 H new ATOM 810 N HIS A 56 -2.055 -0.409 3.579 1.00 0.54 N ATOM 811 CA HIS A 56 -1.208 0.709 4.004 1.00 0.64 C ATOM 812 C HIS A 56 -1.938 1.620 5.009 1.00 0.67 C ATOM 813 O HIS A 56 -1.434 1.836 6.123 1.00 0.72 O ATOM 814 CB HIS A 56 -0.739 1.465 2.749 1.00 0.69 C ATOM 815 CG HIS A 56 -0.045 2.774 3.031 1.00 1.09 C ATOM 816 ND1 HIS A 56 -0.569 4.028 2.813 1.00 1.44 N ATOM 817 CD2 HIS A 56 1.218 2.950 3.530 1.00 1.93 C ATOM 818 CE1 HIS A 56 0.355 4.935 3.164 1.00 2.27 C ATOM 819 NE2 HIS A 56 1.469 4.326 3.613 1.00 2.62 N ATOM 0 H HIS A 56 -2.245 -0.413 2.577 1.00 0.54 H new ATOM 0 HA HIS A 56 -0.333 0.334 4.535 1.00 0.64 H new ATOM 0 HB2 HIS A 56 -0.062 0.823 2.185 1.00 0.69 H new ATOM 0 HB3 HIS A 56 -1.602 1.656 2.111 1.00 0.69 H new ATOM 0 HD2 HIS A 56 1.903 2.164 3.811 1.00 1.93 H new ATOM 0 HE1 HIS A 56 0.224 6.005 3.096 1.00 2.27 H new ATOM 0 HE2 HIS A 56 2.322 4.775 3.946 1.00 2.62 H new ATOM 827 N LYS A 57 -3.152 2.099 4.670 1.00 0.73 N ATOM 828 CA LYS A 57 -3.895 3.001 5.570 1.00 0.87 C ATOM 829 C LYS A 57 -4.247 2.339 6.905 1.00 0.83 C ATOM 830 O LYS A 57 -4.085 2.969 7.943 1.00 0.97 O ATOM 831 CB LYS A 57 -5.103 3.663 4.878 1.00 1.01 C ATOM 832 CG LYS A 57 -6.309 2.754 4.604 1.00 0.97 C ATOM 833 CD LYS A 57 -7.438 3.503 3.880 1.00 1.34 C ATOM 834 CE LYS A 57 -8.705 2.639 3.766 1.00 1.97 C ATOM 835 NZ LYS A 57 -9.734 3.306 2.933 1.00 1.93 N ATOM 0 H LYS A 57 -3.631 1.881 3.796 1.00 0.73 H new ATOM 0 HA LYS A 57 -3.217 3.818 5.819 1.00 0.87 H new ATOM 0 HB2 LYS A 57 -5.436 4.498 5.495 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -4.767 4.082 3.929 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -5.993 1.903 4.001 1.00 0.97 H new ATOM 0 HG3 LYS A 57 -6.684 2.355 5.546 1.00 0.97 H new ATOM 0 HD2 LYS A 57 -7.670 4.422 4.418 1.00 1.34 H new ATOM 0 HD3 LYS A 57 -7.103 3.793 2.884 1.00 1.34 H new ATOM 0 HE2 LYS A 57 -8.451 1.672 3.331 1.00 1.97 H new ATOM 0 HE3 LYS A 57 -9.107 2.445 4.760 1.00 1.97 H new ATOM 0 HZ1 LYS A 57 -10.578 2.701 2.873 1.00 1.93 H new ATOM 0 HZ2 LYS A 57 -9.991 4.217 3.363 1.00 1.93 H new ATOM 0 HZ3 LYS A 57 -9.356 3.468 1.978 1.00 1.93 H new ATOM 849 N GLU A 58 -4.634 1.063 6.905 1.00 0.70 N ATOM 850 CA GLU A 58 -4.909 0.318 8.147 1.00 0.70 C ATOM 851 C GLU A 58 -3.637 0.009 8.962 1.00 0.65 C ATOM 852 O GLU A 58 -3.629 0.186 10.185 1.00 0.76 O ATOM 853 CB GLU A 58 -5.716 -0.957 7.854 1.00 0.77 C ATOM 854 CG GLU A 58 -7.152 -0.617 7.415 1.00 0.99 C ATOM 855 CD GLU A 58 -8.085 -1.833 7.332 1.00 1.27 C ATOM 856 OE1 GLU A 58 -7.628 -3.000 7.342 1.00 1.69 O ATOM 857 OE2 GLU A 58 -9.323 -1.630 7.266 1.00 2.47 O ATOM 0 H GLU A 58 -4.767 0.515 6.055 1.00 0.70 H new ATOM 0 HA GLU A 58 -5.515 0.971 8.775 1.00 0.70 H new ATOM 0 HB2 GLU A 58 -5.220 -1.533 7.072 1.00 0.77 H new ATOM 0 HB3 GLU A 58 -5.744 -1.586 8.744 1.00 0.77 H new ATOM 0 HG2 GLU A 58 -7.574 0.104 8.115 1.00 0.99 H new ATOM 0 HG3 GLU A 58 -7.117 -0.132 6.440 1.00 0.99 H new ATOM 864 N SER A 59 -2.530 -0.354 8.306 1.00 0.63 N ATOM 865 CA SER A 59 -1.239 -0.604 8.975 1.00 0.84 C ATOM 866 C SER A 59 -0.702 0.629 9.701 1.00 1.08 C ATOM 867 O SER A 59 -0.100 0.486 10.767 1.00 1.39 O ATOM 868 CB SER A 59 -0.175 -1.050 7.975 1.00 0.96 C ATOM 869 OG SER A 59 -0.539 -2.282 7.385 1.00 2.07 O ATOM 0 H SER A 59 -2.499 -0.484 7.295 1.00 0.63 H new ATOM 0 HA SER A 59 -1.438 -1.390 9.703 1.00 0.84 H new ATOM 0 HB2 SER A 59 -0.053 -0.291 7.202 1.00 0.96 H new ATOM 0 HB3 SER A 59 0.787 -1.150 8.478 1.00 0.96 H new ATOM 0 HG SER A 59 -1.077 -2.114 6.583 1.00 2.07 H new ATOM 875 N MET A 60 -0.940 1.830 9.157 1.00 1.08 N ATOM 876 CA MET A 60 -0.668 3.093 9.859 1.00 1.32 C ATOM 877 C MET A 60 -1.824 3.607 10.750 1.00 1.24 C ATOM 878 O MET A 60 -1.565 4.368 11.683 1.00 1.34 O ATOM 879 CB MET A 60 -0.109 4.141 8.878 1.00 1.67 C ATOM 880 CG MET A 60 1.417 4.260 8.990 1.00 2.28 C ATOM 881 SD MET A 60 2.382 2.749 8.680 1.00 2.47 S ATOM 882 CE MET A 60 2.170 2.627 6.885 1.00 2.37 C ATOM 0 H MET A 60 -1.325 1.954 8.221 1.00 1.08 H new ATOM 0 HA MET A 60 0.109 2.883 10.594 1.00 1.32 H new ATOM 0 HB2 MET A 60 -0.380 3.867 7.858 1.00 1.67 H new ATOM 0 HB3 MET A 60 -0.566 5.110 9.080 1.00 1.67 H new ATOM 0 HG2 MET A 60 1.750 5.026 8.290 1.00 2.28 H new ATOM 0 HG3 MET A 60 1.657 4.617 9.991 1.00 2.28 H new ATOM 0 HE1 MET A 60 2.714 1.759 6.513 1.00 2.37 H new ATOM 0 HE2 MET A 60 1.111 2.520 6.650 1.00 2.37 H new ATOM 0 HE3 MET A 60 2.557 3.529 6.411 1.00 2.37 H new ATOM 892 N ARG A 61 -3.071 3.139 10.585 1.00 1.12 N ATOM 893 CA ARG A 61 -4.168 3.334 11.567 1.00 1.11 C ATOM 894 C ARG A 61 -3.885 2.613 12.883 1.00 1.03 C ATOM 895 O ARG A 61 -4.252 3.115 13.944 1.00 1.12 O ATOM 896 CB ARG A 61 -5.510 2.903 10.948 1.00 1.07 C ATOM 897 CG ARG A 61 -6.772 3.318 11.726 1.00 1.20 C ATOM 898 CD ARG A 61 -7.219 2.323 12.803 1.00 1.77 C ATOM 899 NE ARG A 61 -8.588 2.626 13.243 1.00 2.53 N ATOM 900 CZ ARG A 61 -9.178 2.158 14.357 1.00 3.88 C ATOM 901 NH1 ARG A 61 -8.520 1.372 15.224 1.00 4.64 N ATOM 902 NH2 ARG A 61 -10.455 2.482 14.602 1.00 5.03 N ATOM 0 H ARG A 61 -3.357 2.609 9.762 1.00 1.12 H new ATOM 0 HA ARG A 61 -4.231 4.395 11.809 1.00 1.11 H new ATOM 0 HB2 ARG A 61 -5.574 3.317 9.942 1.00 1.07 H new ATOM 0 HB3 ARG A 61 -5.510 1.818 10.846 1.00 1.07 H new ATOM 0 HG2 ARG A 61 -6.590 4.284 12.197 1.00 1.20 H new ATOM 0 HG3 ARG A 61 -7.589 3.457 11.018 1.00 1.20 H new ATOM 0 HD2 ARG A 61 -7.173 1.307 12.411 1.00 1.77 H new ATOM 0 HD3 ARG A 61 -6.539 2.368 13.653 1.00 1.77 H new ATOM 0 HE ARG A 61 -9.140 3.247 12.651 1.00 2.53 H new ATOM 0 HH11 ARG A 61 -7.549 1.116 15.045 1.00 4.64 H new ATOM 0 HH12 ARG A 61 -8.991 1.030 16.062 1.00 4.64 H new ATOM 0 HH21 ARG A 61 -10.965 3.076 13.948 1.00 5.03 H new ATOM 0 HH22 ARG A 61 -10.917 2.135 15.443 1.00 5.03 H new ATOM 916 N ALA A 62 -3.141 1.506 12.857 1.00 0.94 N ATOM 917 CA ALA A 62 -2.593 0.897 14.078 1.00 0.95 C ATOM 918 C ALA A 62 -1.707 1.865 14.909 1.00 1.04 C ATOM 919 O ALA A 62 -1.616 1.708 16.131 1.00 1.16 O ATOM 920 CB ALA A 62 -1.829 -0.373 13.690 1.00 0.99 C ATOM 0 H ALA A 62 -2.901 1.008 12.000 1.00 0.94 H new ATOM 0 HA ALA A 62 -3.426 0.648 14.735 1.00 0.95 H new ATOM 0 HB1 ALA A 62 -1.416 -0.837 14.586 1.00 0.99 H new ATOM 0 HB2 ALA A 62 -2.508 -1.071 13.200 1.00 0.99 H new ATOM 0 HB3 ALA A 62 -1.019 -0.116 13.008 1.00 0.99 H new ATOM 926 N LEU A 63 -1.109 2.893 14.283 1.00 1.14 N ATOM 927 CA LEU A 63 -0.320 3.941 14.956 1.00 1.31 C ATOM 928 C LEU A 63 -1.164 5.177 15.321 1.00 1.41 C ATOM 929 O LEU A 63 -0.665 6.100 15.968 1.00 1.56 O ATOM 930 CB LEU A 63 0.896 4.336 14.088 1.00 1.45 C ATOM 931 CG LEU A 63 2.088 3.363 14.036 1.00 1.59 C ATOM 932 CD1 LEU A 63 2.659 3.049 15.419 1.00 1.89 C ATOM 933 CD2 LEU A 63 1.749 2.057 13.323 1.00 1.48 C ATOM 0 H LEU A 63 -1.161 3.022 13.273 1.00 1.14 H new ATOM 0 HA LEU A 63 0.037 3.523 15.897 1.00 1.31 H new ATOM 0 HB2 LEU A 63 0.544 4.489 13.068 1.00 1.45 H new ATOM 0 HB3 LEU A 63 1.264 5.298 14.445 1.00 1.45 H new ATOM 0 HG LEU A 63 2.850 3.888 13.460 1.00 1.59 H new ATOM 0 HD11 LEU A 63 3.496 2.359 15.319 1.00 1.89 H new ATOM 0 HD12 LEU A 63 3.003 3.971 15.889 1.00 1.89 H new ATOM 0 HD13 LEU A 63 1.885 2.594 16.037 1.00 1.89 H new ATOM 0 HD21 LEU A 63 2.625 1.409 13.315 1.00 1.48 H new ATOM 0 HD22 LEU A 63 0.933 1.558 13.846 1.00 1.48 H new ATOM 0 HD23 LEU A 63 1.446 2.270 12.298 1.00 1.48 H new