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 Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 150:sc= 1.22 (180deg=1.01) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 1.14 K(o=1.1,f=-3.4!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 56 HIS : no HD1:sc= -2.82 X(o=-2.8,f=-3) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -175:sc= -0.866 (180deg=-0.933) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.854 0.961 6.427 1.00 1.13 N ATOM 432 CA PRO A 31 8.407 1.036 5.074 1.00 1.13 C ATOM 433 C PRO A 31 8.068 -0.177 4.208 1.00 0.83 C ATOM 434 O PRO A 31 8.035 -0.054 2.985 1.00 0.90 O ATOM 435 CB PRO A 31 9.924 1.157 5.252 1.00 1.31 C ATOM 436 CG PRO A 31 10.174 0.464 6.586 1.00 1.22 C ATOM 437 CD PRO A 31 8.953 0.901 7.382 1.00 1.20 C ATOM 0 HA PRO A 31 7.973 1.886 4.548 1.00 1.13 H new ATOM 0 HB2 PRO A 31 10.465 0.673 4.439 1.00 1.31 H new ATOM 0 HB3 PRO A 31 10.245 2.198 5.273 1.00 1.31 H new ATOM 0 HG2 PRO A 31 10.231 -0.620 6.482 1.00 1.22 H new ATOM 0 HG3 PRO A 31 11.105 0.789 7.050 1.00 1.22 H new ATOM 0 HD2 PRO A 31 8.736 0.195 8.183 1.00 1.20 H new ATOM 0 HD3 PRO A 31 9.118 1.872 7.849 1.00 1.20 H new ATOM 445 N GLU A 32 7.745 -1.325 4.812 1.00 0.61 N ATOM 446 CA GLU A 32 7.280 -2.515 4.101 1.00 0.49 C ATOM 447 C GLU A 32 6.069 -2.189 3.219 1.00 0.54 C ATOM 448 O GLU A 32 6.051 -2.527 2.033 1.00 0.52 O ATOM 449 CB GLU A 32 6.895 -3.618 5.100 1.00 0.87 C ATOM 450 CG GLU A 32 8.008 -3.981 6.094 1.00 1.62 C ATOM 451 CD GLU A 32 7.856 -3.298 7.461 1.00 3.03 C ATOM 452 OE1 GLU A 32 7.404 -2.131 7.551 1.00 4.38 O ATOM 453 OE2 GLU A 32 8.172 -3.933 8.496 1.00 3.78 O ATOM 0 H GLU A 32 7.801 -1.453 5.822 1.00 0.61 H new ATOM 0 HA GLU A 32 8.096 -2.864 3.468 1.00 0.49 H new ATOM 0 HB2 GLU A 32 6.015 -3.297 5.658 1.00 0.87 H new ATOM 0 HB3 GLU A 32 6.612 -4.513 4.545 1.00 0.87 H new ATOM 0 HG2 GLU A 32 8.019 -5.062 6.236 1.00 1.62 H new ATOM 0 HG3 GLU A 32 8.971 -3.706 5.665 1.00 1.62 H new ATOM 460 N THR A 33 5.103 -1.446 3.775 1.00 0.72 N ATOM 461 CA THR A 33 3.884 -1.033 3.065 1.00 0.89 C ATOM 462 C THR A 33 4.154 0.028 1.995 1.00 0.92 C ATOM 463 O THR A 33 3.456 0.067 0.984 1.00 0.91 O ATOM 464 CB THR A 33 2.780 -0.541 4.019 1.00 1.17 C ATOM 465 OG1 THR A 33 3.153 0.603 4.766 1.00 1.28 O ATOM 466 CG2 THR A 33 2.332 -1.614 5.010 1.00 1.22 C ATOM 0 H THR A 33 5.145 -1.112 4.738 1.00 0.72 H new ATOM 0 HA THR A 33 3.528 -1.935 2.567 1.00 0.89 H new ATOM 0 HB THR A 33 1.957 -0.284 3.352 1.00 1.17 H new ATOM 0 HG1 THR A 33 2.412 0.868 5.350 1.00 1.28 H new ATOM 0 HG21 THR A 33 1.553 -1.210 5.656 1.00 1.22 H new ATOM 0 HG22 THR A 33 1.941 -2.473 4.464 1.00 1.22 H new ATOM 0 HG23 THR A 33 3.182 -1.926 5.617 1.00 1.22 H new ATOM 474 N LYS A 34 5.208 0.841 2.157 1.00 1.09 N ATOM 475 CA LYS A 34 5.661 1.847 1.180 1.00 1.24 C ATOM 476 C LYS A 34 6.383 1.192 -0.005 1.00 1.11 C ATOM 477 O LYS A 34 6.009 1.448 -1.147 1.00 1.12 O ATOM 478 CB LYS A 34 6.440 2.953 1.931 1.00 1.47 C ATOM 479 CG LYS A 34 7.717 3.513 1.294 1.00 1.73 C ATOM 480 CD LYS A 34 7.475 4.354 0.039 1.00 2.90 C ATOM 481 CE LYS A 34 8.818 4.895 -0.466 1.00 3.14 C ATOM 482 NZ LYS A 34 8.664 5.643 -1.734 1.00 4.06 N ATOM 0 H LYS A 34 5.787 0.817 2.996 1.00 1.09 H new ATOM 0 HA LYS A 34 4.817 2.347 0.704 1.00 1.24 H new ATOM 0 HB2 LYS A 34 5.757 3.787 2.092 1.00 1.47 H new ATOM 0 HB3 LYS A 34 6.704 2.563 2.914 1.00 1.47 H new ATOM 0 HG2 LYS A 34 8.240 4.123 2.031 1.00 1.73 H new ATOM 0 HG3 LYS A 34 8.377 2.683 1.040 1.00 1.73 H new ATOM 0 HD2 LYS A 34 6.998 3.750 -0.733 1.00 2.90 H new ATOM 0 HD3 LYS A 34 6.797 5.178 0.263 1.00 2.90 H new ATOM 0 HE2 LYS A 34 9.256 5.547 0.290 1.00 3.14 H new ATOM 0 HE3 LYS A 34 9.512 4.067 -0.614 1.00 3.14 H new ATOM 0 HZ1 LYS A 34 9.391 6.384 -1.790 1.00 4.06 H new ATOM 0 HZ2 LYS A 34 8.771 4.991 -2.537 1.00 4.06 H new ATOM 0 HZ3 LYS A 34 7.721 6.080 -1.767 1.00 4.06 H new ATOM 496 N LYS A 35 7.319 0.263 0.232 1.00 1.00 N ATOM 497 CA LYS A 35 7.934 -0.544 -0.842 1.00 0.93 C ATOM 498 C LYS A 35 6.891 -1.407 -1.564 1.00 0.64 C ATOM 499 O LYS A 35 6.991 -1.586 -2.780 1.00 0.81 O ATOM 500 CB LYS A 35 9.086 -1.415 -0.295 1.00 1.02 C ATOM 501 CG LYS A 35 10.463 -0.722 -0.289 1.00 1.32 C ATOM 502 CD LYS A 35 10.573 0.453 0.692 1.00 1.47 C ATOM 503 CE LYS A 35 12.015 0.949 0.834 1.00 1.89 C ATOM 504 NZ LYS A 35 12.447 1.838 -0.272 1.00 2.46 N ATOM 0 H LYS A 35 7.672 0.047 1.164 1.00 1.00 H new ATOM 0 HA LYS A 35 8.352 0.149 -1.572 1.00 0.93 H new ATOM 0 HB2 LYS A 35 8.842 -1.720 0.723 1.00 1.02 H new ATOM 0 HB3 LYS A 35 9.153 -2.324 -0.893 1.00 1.02 H new ATOM 0 HG2 LYS A 35 11.227 -1.459 -0.042 1.00 1.32 H new ATOM 0 HG3 LYS A 35 10.680 -0.362 -1.295 1.00 1.32 H new ATOM 0 HD2 LYS A 35 9.940 1.272 0.349 1.00 1.47 H new ATOM 0 HD3 LYS A 35 10.197 0.147 1.668 1.00 1.47 H new ATOM 0 HE2 LYS A 35 12.116 1.483 1.779 1.00 1.89 H new ATOM 0 HE3 LYS A 35 12.684 0.089 0.881 1.00 1.89 H new ATOM 0 HZ1 LYS A 35 13.431 2.137 -0.113 1.00 2.46 H new ATOM 0 HZ2 LYS A 35 12.382 1.326 -1.175 1.00 2.46 H new ATOM 0 HZ3 LYS A 35 11.832 2.676 -0.304 1.00 2.46 H new ATOM 518 N ALA A 36 5.872 -1.894 -0.850 1.00 0.41 N ATOM 519 CA ALA A 36 4.761 -2.652 -1.433 1.00 0.35 C ATOM 520 C ALA A 36 3.771 -1.773 -2.228 1.00 0.39 C ATOM 521 O ALA A 36 3.284 -2.227 -3.269 1.00 0.36 O ATOM 522 CB ALA A 36 4.071 -3.448 -0.324 1.00 0.56 C ATOM 0 H ALA A 36 5.794 -1.772 0.160 1.00 0.41 H new ATOM 0 HA ALA A 36 5.168 -3.341 -2.173 1.00 0.35 H new ATOM 0 HB1 ALA A 36 3.242 -4.016 -0.746 1.00 0.56 H new ATOM 0 HB2 ALA A 36 4.786 -4.133 0.131 1.00 0.56 H new ATOM 0 HB3 ALA A 36 3.692 -2.763 0.434 1.00 0.56 H new ATOM 528 N ARG A 37 3.521 -0.517 -1.807 1.00 0.62 N ATOM 529 CA ARG A 37 2.827 0.504 -2.620 1.00 0.85 C ATOM 530 C ARG A 37 3.582 0.747 -3.916 1.00 0.81 C ATOM 531 O ARG A 37 3.015 0.521 -4.976 1.00 0.78 O ATOM 532 CB ARG A 37 2.686 1.854 -1.890 1.00 1.40 C ATOM 533 CG ARG A 37 1.435 2.002 -1.018 1.00 1.36 C ATOM 534 CD ARG A 37 1.199 3.484 -0.691 1.00 1.87 C ATOM 535 NE ARG A 37 2.298 4.094 0.073 1.00 2.97 N ATOM 536 CZ ARG A 37 2.344 4.244 1.409 1.00 4.10 C ATOM 537 NH1 ARG A 37 1.398 3.739 2.216 1.00 4.75 N ATOM 538 NH2 ARG A 37 3.361 4.926 1.949 1.00 5.29 N ATOM 0 H ARG A 37 3.797 -0.179 -0.885 1.00 0.62 H new ATOM 0 HA ARG A 37 1.829 0.110 -2.815 1.00 0.85 H new ATOM 0 HB2 ARG A 37 3.565 2.002 -1.263 1.00 1.40 H new ATOM 0 HB3 ARG A 37 2.687 2.651 -2.633 1.00 1.40 H new ATOM 0 HG2 ARG A 37 0.568 1.593 -1.537 1.00 1.36 H new ATOM 0 HG3 ARG A 37 1.553 1.432 -0.097 1.00 1.36 H new ATOM 0 HD2 ARG A 37 1.062 4.036 -1.621 1.00 1.87 H new ATOM 0 HD3 ARG A 37 0.274 3.581 -0.123 1.00 1.87 H new ATOM 0 HE ARG A 37 3.099 4.435 -0.459 1.00 2.97 H new ATOM 0 HH11 ARG A 37 0.613 3.222 1.820 1.00 4.75 H new ATOM 0 HH12 ARG A 37 1.465 3.872 3.225 1.00 4.75 H new ATOM 0 HH21 ARG A 37 4.085 5.322 1.349 1.00 5.29 H new ATOM 0 HH22 ARG A 37 3.412 5.050 2.960 1.00 5.29 H new ATOM 552 N ASP A 38 4.845 1.159 -3.833 1.00 0.93 N ATOM 553 CA ASP A 38 5.676 1.492 -4.992 1.00 1.11 C ATOM 554 C ASP A 38 5.727 0.323 -5.987 1.00 0.95 C ATOM 555 O ASP A 38 5.506 0.522 -7.178 1.00 1.04 O ATOM 556 CB ASP A 38 7.094 1.861 -4.525 1.00 1.37 C ATOM 557 CG ASP A 38 7.246 3.257 -3.908 1.00 1.74 C ATOM 558 OD1 ASP A 38 6.254 3.978 -3.659 1.00 1.96 O ATOM 559 OD2 ASP A 38 8.409 3.667 -3.678 1.00 2.86 O ATOM 0 H ASP A 38 5.330 1.273 -2.943 1.00 0.93 H new ATOM 0 HA ASP A 38 5.233 2.347 -5.503 1.00 1.11 H new ATOM 0 HB2 ASP A 38 7.420 1.122 -3.793 1.00 1.37 H new ATOM 0 HB3 ASP A 38 7.769 1.784 -5.377 1.00 1.37 H new ATOM 564 N ALA A 39 5.906 -0.911 -5.502 1.00 0.80 N ATOM 565 CA ALA A 39 5.882 -2.111 -6.334 1.00 0.82 C ATOM 566 C ALA A 39 4.510 -2.339 -6.993 1.00 0.64 C ATOM 567 O ALA A 39 4.453 -2.554 -8.203 1.00 0.76 O ATOM 568 CB ALA A 39 6.317 -3.311 -5.483 1.00 0.85 C ATOM 0 H ALA A 39 6.072 -1.102 -4.514 1.00 0.80 H new ATOM 0 HA ALA A 39 6.583 -1.982 -7.159 1.00 0.82 H new ATOM 0 HB1 ALA A 39 6.303 -4.214 -6.093 1.00 0.85 H new ATOM 0 HB2 ALA A 39 7.326 -3.143 -5.106 1.00 0.85 H new ATOM 0 HB3 ALA A 39 5.631 -3.430 -4.644 1.00 0.85 H new ATOM 574 N CYS A 40 3.403 -2.234 -6.247 1.00 0.42 N ATOM 575 CA CYS A 40 2.060 -2.421 -6.803 1.00 0.36 C ATOM 576 C CYS A 40 1.714 -1.333 -7.832 1.00 0.35 C ATOM 577 O CYS A 40 1.229 -1.639 -8.921 1.00 0.45 O ATOM 578 CB CYS A 40 1.034 -2.463 -5.656 1.00 0.36 C ATOM 579 SG CYS A 40 -0.666 -2.888 -6.150 1.00 0.68 S ATOM 0 H CYS A 40 3.414 -2.019 -5.250 1.00 0.42 H new ATOM 0 HA CYS A 40 2.031 -3.371 -7.337 1.00 0.36 H new ATOM 0 HB2 CYS A 40 1.371 -3.187 -4.915 1.00 0.36 H new ATOM 0 HB3 CYS A 40 1.020 -1.489 -5.167 1.00 0.36 H new ATOM 584 N ILE A 41 2.014 -0.066 -7.529 1.00 0.39 N ATOM 585 CA ILE A 41 1.778 1.063 -8.432 1.00 0.52 C ATOM 586 C ILE A 41 2.664 0.942 -9.681 1.00 0.71 C ATOM 587 O ILE A 41 2.176 1.221 -10.776 1.00 0.84 O ATOM 588 CB ILE A 41 1.930 2.411 -7.678 1.00 0.69 C ATOM 589 CG1 ILE A 41 0.637 2.793 -6.911 1.00 0.72 C ATOM 590 CG2 ILE A 41 2.225 3.579 -8.639 1.00 0.92 C ATOM 591 CD1 ILE A 41 0.314 1.993 -5.645 1.00 0.93 C ATOM 0 H ILE A 41 2.432 0.207 -6.640 1.00 0.39 H new ATOM 0 HA ILE A 41 0.748 1.040 -8.788 1.00 0.52 H new ATOM 0 HB ILE A 41 2.760 2.259 -6.988 1.00 0.69 H new ATOM 0 HG12 ILE A 41 0.705 3.846 -6.638 1.00 0.72 H new ATOM 0 HG13 ILE A 41 -0.205 2.695 -7.597 1.00 0.72 H new ATOM 0 HG21 ILE A 41 2.324 4.503 -8.069 1.00 0.92 H new ATOM 0 HG22 ILE A 41 3.153 3.383 -9.176 1.00 0.92 H new ATOM 0 HG23 ILE A 41 1.407 3.679 -9.353 1.00 0.92 H new ATOM 0 HD11 ILE A 41 -0.614 2.362 -5.208 1.00 0.93 H new ATOM 0 HD12 ILE A 41 0.201 0.939 -5.899 1.00 0.93 H new ATOM 0 HD13 ILE A 41 1.125 2.108 -4.925 1.00 0.93 H new ATOM 603 N ILE A 42 3.912 0.465 -9.568 1.00 0.78 N ATOM 604 CA ILE A 42 4.758 0.200 -10.750 1.00 0.97 C ATOM 605 C ILE A 42 4.215 -0.974 -11.588 1.00 0.99 C ATOM 606 O ILE A 42 4.183 -0.877 -12.818 1.00 1.16 O ATOM 607 CB ILE A 42 6.239 0.022 -10.329 1.00 1.08 C ATOM 608 CG1 ILE A 42 6.825 1.407 -9.958 1.00 1.18 C ATOM 609 CG2 ILE A 42 7.093 -0.629 -11.438 1.00 1.28 C ATOM 610 CD1 ILE A 42 8.186 1.353 -9.249 1.00 1.89 C ATOM 0 H ILE A 42 4.360 0.254 -8.676 1.00 0.78 H new ATOM 0 HA ILE A 42 4.720 1.068 -11.408 1.00 0.97 H new ATOM 0 HB ILE A 42 6.266 -0.650 -9.471 1.00 1.08 H new ATOM 0 HG12 ILE A 42 6.926 2.000 -10.867 1.00 1.18 H new ATOM 0 HG13 ILE A 42 6.115 1.928 -9.315 1.00 1.18 H new ATOM 0 HG21 ILE A 42 8.122 -0.731 -11.092 1.00 1.28 H new ATOM 0 HG22 ILE A 42 6.691 -1.614 -11.676 1.00 1.28 H new ATOM 0 HG23 ILE A 42 7.070 -0.003 -12.330 1.00 1.28 H new ATOM 0 HD11 ILE A 42 8.521 2.366 -9.027 1.00 1.89 H new ATOM 0 HD12 ILE A 42 8.090 0.790 -8.320 1.00 1.89 H new ATOM 0 HD13 ILE A 42 8.914 0.864 -9.896 1.00 1.89 H new ATOM 622 N GLU A 43 3.755 -2.060 -10.965 1.00 0.89 N ATOM 623 CA GLU A 43 3.340 -3.297 -11.652 1.00 1.01 C ATOM 624 C GLU A 43 1.906 -3.305 -12.199 1.00 1.09 C ATOM 625 O GLU A 43 1.645 -4.014 -13.177 1.00 1.52 O ATOM 626 CB GLU A 43 3.480 -4.481 -10.689 1.00 1.04 C ATOM 627 CG GLU A 43 4.938 -4.886 -10.452 1.00 1.37 C ATOM 628 CD GLU A 43 5.163 -6.326 -10.913 1.00 1.98 C ATOM 629 OE1 GLU A 43 5.394 -6.552 -12.126 1.00 2.65 O ATOM 630 OE2 GLU A 43 5.043 -7.250 -10.072 1.00 2.80 O ATOM 0 H GLU A 43 3.656 -2.112 -9.951 1.00 0.89 H new ATOM 0 HA GLU A 43 3.999 -3.369 -12.518 1.00 1.01 H new ATOM 0 HB2 GLU A 43 3.020 -4.224 -9.735 1.00 1.04 H new ATOM 0 HB3 GLU A 43 2.931 -5.334 -11.088 1.00 1.04 H new ATOM 0 HG2 GLU A 43 5.603 -4.214 -10.994 1.00 1.37 H new ATOM 0 HG3 GLU A 43 5.183 -4.792 -9.394 1.00 1.37 H new ATOM 637 N LYS A 44 0.983 -2.583 -11.555 1.00 0.78 N ATOM 638 CA LYS A 44 -0.474 -2.670 -11.785 1.00 0.94 C ATOM 639 C LYS A 44 -1.149 -1.304 -11.971 1.00 0.85 C ATOM 640 O LYS A 44 -2.232 -1.247 -12.550 1.00 1.23 O ATOM 641 CB LYS A 44 -1.156 -3.413 -10.614 1.00 1.05 C ATOM 642 CG LYS A 44 -0.399 -4.642 -10.071 1.00 1.38 C ATOM 643 CD LYS A 44 -1.198 -5.373 -8.980 1.00 1.65 C ATOM 644 CE LYS A 44 -0.256 -6.263 -8.158 1.00 2.43 C ATOM 645 NZ LYS A 44 -0.921 -6.855 -6.974 1.00 3.36 N ATOM 0 H LYS A 44 1.230 -1.901 -10.838 1.00 0.78 H new ATOM 0 HA LYS A 44 -0.598 -3.221 -12.717 1.00 0.94 H new ATOM 0 HB2 LYS A 44 -1.301 -2.708 -9.796 1.00 1.05 H new ATOM 0 HB3 LYS A 44 -2.146 -3.733 -10.938 1.00 1.05 H new ATOM 0 HG2 LYS A 44 -0.190 -5.330 -10.890 1.00 1.38 H new ATOM 0 HG3 LYS A 44 0.563 -4.326 -9.666 1.00 1.38 H new ATOM 0 HD2 LYS A 44 -1.690 -4.650 -8.330 1.00 1.65 H new ATOM 0 HD3 LYS A 44 -1.982 -5.979 -9.434 1.00 1.65 H new ATOM 0 HE2 LYS A 44 0.128 -7.062 -8.792 1.00 2.43 H new ATOM 0 HE3 LYS A 44 0.602 -5.675 -7.832 1.00 2.43 H new ATOM 0 HZ1 LYS A 44 -0.242 -7.446 -6.454 1.00 3.36 H new ATOM 0 HZ2 LYS A 44 -1.265 -6.095 -6.353 1.00 3.36 H new ATOM 0 HZ3 LYS A 44 -1.724 -7.440 -7.283 1.00 3.36 H new ATOM 659 N GLY A 45 -0.535 -0.223 -11.487 1.00 0.69 N ATOM 660 CA GLY A 45 -1.096 1.132 -11.516 1.00 0.86 C ATOM 661 C GLY A 45 -1.970 1.482 -10.304 1.00 0.79 C ATOM 662 O GLY A 45 -2.484 0.614 -9.599 1.00 0.76 O ATOM 0 H GLY A 45 0.387 -0.265 -11.054 1.00 0.69 H new ATOM 0 HA2 GLY A 45 -0.278 1.850 -11.578 1.00 0.86 H new ATOM 0 HA3 GLY A 45 -1.690 1.247 -12.423 1.00 0.86 H new ATOM 666 N GLU A 46 -2.164 2.783 -10.068 1.00 1.08 N ATOM 667 CA GLU A 46 -2.948 3.315 -8.937 1.00 1.32 C ATOM 668 C GLU A 46 -4.425 2.883 -8.988 1.00 1.35 C ATOM 669 O GLU A 46 -5.074 2.780 -7.948 1.00 1.65 O ATOM 670 CB GLU A 46 -2.824 4.856 -8.888 1.00 1.75 C ATOM 671 CG GLU A 46 -1.394 5.301 -8.544 1.00 1.97 C ATOM 672 CD GLU A 46 -1.170 6.817 -8.665 1.00 2.88 C ATOM 673 OE1 GLU A 46 -0.878 7.281 -9.795 1.00 4.21 O ATOM 674 OE2 GLU A 46 -1.196 7.531 -7.629 1.00 3.10 O ATOM 0 H GLU A 46 -1.776 3.513 -10.665 1.00 1.08 H new ATOM 0 HA GLU A 46 -2.534 2.892 -8.022 1.00 1.32 H new ATOM 0 HB2 GLU A 46 -3.114 5.275 -9.852 1.00 1.75 H new ATOM 0 HB3 GLU A 46 -3.517 5.253 -8.146 1.00 1.75 H new ATOM 0 HG2 GLU A 46 -1.161 4.989 -7.526 1.00 1.97 H new ATOM 0 HG3 GLU A 46 -0.695 4.786 -9.203 1.00 1.97 H new ATOM 681 N GLU A 47 -4.935 2.560 -10.180 1.00 1.18 N ATOM 682 CA GLU A 47 -6.294 2.064 -10.442 1.00 1.26 C ATOM 683 C GLU A 47 -6.526 0.563 -10.137 1.00 1.15 C ATOM 684 O GLU A 47 -7.633 0.069 -10.358 1.00 1.69 O ATOM 685 CB GLU A 47 -6.693 2.432 -11.887 1.00 1.36 C ATOM 686 CG GLU A 47 -5.741 1.872 -12.958 1.00 2.04 C ATOM 687 CD GLU A 47 -6.256 2.160 -14.374 1.00 2.94 C ATOM 688 OE1 GLU A 47 -7.261 1.545 -14.801 1.00 3.81 O ATOM 689 OE2 GLU A 47 -5.655 2.979 -15.111 1.00 3.68 O ATOM 0 H GLU A 47 -4.384 2.641 -11.035 1.00 1.18 H new ATOM 0 HA GLU A 47 -6.950 2.564 -9.729 1.00 1.26 H new ATOM 0 HB2 GLU A 47 -7.700 2.062 -12.081 1.00 1.36 H new ATOM 0 HB3 GLU A 47 -6.729 3.518 -11.978 1.00 1.36 H new ATOM 0 HG2 GLU A 47 -4.752 2.312 -12.833 1.00 2.04 H new ATOM 0 HG3 GLU A 47 -5.631 0.796 -12.822 1.00 2.04 H new ATOM 696 N HIS A 48 -5.521 -0.176 -9.639 1.00 0.95 N ATOM 697 CA HIS A 48 -5.632 -1.617 -9.327 1.00 0.97 C ATOM 698 C HIS A 48 -5.101 -2.035 -7.940 1.00 0.94 C ATOM 699 O HIS A 48 -5.083 -3.232 -7.617 1.00 1.11 O ATOM 700 CB HIS A 48 -4.933 -2.423 -10.432 1.00 0.92 C ATOM 701 CG HIS A 48 -5.554 -2.299 -11.799 1.00 1.12 C ATOM 702 ND1 HIS A 48 -4.880 -2.013 -12.959 1.00 1.45 N ATOM 703 CD2 HIS A 48 -6.863 -2.518 -12.135 1.00 1.97 C ATOM 704 CE1 HIS A 48 -5.751 -2.051 -13.977 1.00 1.50 C ATOM 705 NE2 HIS A 48 -6.978 -2.370 -13.525 1.00 1.81 N ATOM 0 H HIS A 48 -4.599 0.210 -9.439 1.00 0.95 H new ATOM 0 HA HIS A 48 -6.699 -1.835 -9.289 1.00 0.97 H new ATOM 0 HB2 HIS A 48 -3.893 -2.103 -10.492 1.00 0.92 H new ATOM 0 HB3 HIS A 48 -4.927 -3.475 -10.146 1.00 0.92 H new ATOM 0 HD1 HIS A 48 -3.884 -1.806 -13.034 1.00 1.45 H new ATOM 0 HD2 HIS A 48 -7.664 -2.761 -11.452 1.00 1.97 H new ATOM 0 HE1 HIS A 48 -5.504 -1.854 -15.010 1.00 1.50 H new ATOM 713 N CYS A 49 -4.658 -1.089 -7.107 1.00 0.87 N ATOM 714 CA CYS A 49 -3.988 -1.352 -5.826 1.00 0.82 C ATOM 715 C CYS A 49 -4.886 -1.168 -4.582 1.00 0.75 C ATOM 716 O CYS A 49 -4.372 -0.985 -3.479 1.00 0.66 O ATOM 717 CB CYS A 49 -2.662 -0.577 -5.778 1.00 0.80 C ATOM 718 SG CYS A 49 -1.449 -1.191 -6.980 1.00 0.75 S ATOM 0 H CYS A 49 -4.757 -0.094 -7.308 1.00 0.87 H new ATOM 0 HA CYS A 49 -3.757 -2.416 -5.779 1.00 0.82 H new ATOM 0 HB2 CYS A 49 -2.855 0.478 -5.970 1.00 0.80 H new ATOM 0 HB3 CYS A 49 -2.241 -0.647 -4.775 1.00 0.80 H new ATOM 723 N GLY A 50 -6.215 -1.259 -4.720 1.00 0.76 N ATOM 724 CA GLY A 50 -7.184 -1.122 -3.623 1.00 0.62 C ATOM 725 C GLY A 50 -6.951 -2.034 -2.407 1.00 0.43 C ATOM 726 O GLY A 50 -7.190 -1.608 -1.276 1.00 0.49 O ATOM 0 H GLY A 50 -6.659 -1.435 -5.622 1.00 0.76 H new ATOM 0 HA2 GLY A 50 -7.176 -0.086 -3.283 1.00 0.62 H new ATOM 0 HA3 GLY A 50 -8.181 -1.321 -4.017 1.00 0.62 H new ATOM 730 N HIS A 51 -6.410 -3.245 -2.593 1.00 0.45 N ATOM 731 CA HIS A 51 -6.034 -4.134 -1.480 1.00 0.46 C ATOM 732 C HIS A 51 -4.779 -3.636 -0.737 1.00 0.42 C ATOM 733 O HIS A 51 -4.632 -3.855 0.465 1.00 0.41 O ATOM 734 CB HIS A 51 -5.780 -5.561 -1.995 1.00 0.82 C ATOM 735 CG HIS A 51 -6.886 -6.208 -2.796 1.00 1.79 C ATOM 736 ND1 HIS A 51 -8.203 -5.813 -2.887 1.00 2.71 N ATOM 737 CD2 HIS A 51 -6.749 -7.316 -3.589 1.00 3.03 C ATOM 738 CE1 HIS A 51 -8.835 -6.645 -3.727 1.00 3.66 C ATOM 739 NE2 HIS A 51 -7.989 -7.589 -4.181 1.00 3.89 N ATOM 0 H HIS A 51 -6.220 -3.637 -3.515 1.00 0.45 H new ATOM 0 HA HIS A 51 -6.869 -4.133 -0.779 1.00 0.46 H new ATOM 0 HB2 HIS A 51 -4.881 -5.544 -2.611 1.00 0.82 H new ATOM 0 HB3 HIS A 51 -5.566 -6.198 -1.137 1.00 0.82 H new ATOM 0 HD2 HIS A 51 -5.841 -7.882 -3.733 1.00 3.03 H new ATOM 0 HE1 HIS A 51 -9.877 -6.569 -4.001 1.00 3.66 H new ATOM 0 HE2 HIS A 51 -8.207 -8.349 -4.825 1.00 3.89 H new ATOM 747 N LEU A 52 -3.867 -2.954 -1.438 1.00 0.58 N ATOM 748 CA LEU A 52 -2.663 -2.338 -0.871 1.00 0.65 C ATOM 749 C LEU A 52 -3.038 -1.075 -0.077 1.00 0.62 C ATOM 750 O LEU A 52 -2.521 -0.840 1.015 1.00 0.60 O ATOM 751 CB LEU A 52 -1.692 -2.013 -2.030 1.00 0.93 C ATOM 752 CG LEU A 52 -0.192 -2.195 -1.735 1.00 1.16 C ATOM 753 CD1 LEU A 52 0.251 -1.521 -0.437 1.00 1.37 C ATOM 754 CD2 LEU A 52 0.185 -3.674 -1.679 1.00 1.40 C ATOM 0 H LEU A 52 -3.949 -2.811 -2.445 1.00 0.58 H new ATOM 0 HA LEU A 52 -2.174 -3.022 -0.177 1.00 0.65 H new ATOM 0 HB2 LEU A 52 -1.952 -2.643 -2.881 1.00 0.93 H new ATOM 0 HB3 LEU A 52 -1.858 -0.980 -2.336 1.00 0.93 H new ATOM 0 HG LEU A 52 0.328 -1.709 -2.560 1.00 1.16 H new ATOM 0 HD11 LEU A 52 1.318 -1.686 -0.287 1.00 1.37 H new ATOM 0 HD12 LEU A 52 0.055 -0.451 -0.497 1.00 1.37 H new ATOM 0 HD13 LEU A 52 -0.303 -1.945 0.401 1.00 1.37 H new ATOM 0 HD21 LEU A 52 1.250 -3.770 -1.469 1.00 1.40 H new ATOM 0 HD22 LEU A 52 -0.386 -4.165 -0.891 1.00 1.40 H new ATOM 0 HD23 LEU A 52 -0.040 -4.143 -2.637 1.00 1.40 H new ATOM 766 N ILE A 53 -3.990 -0.298 -0.604 1.00 0.70 N ATOM 767 CA ILE A 53 -4.584 0.863 0.071 1.00 0.86 C ATOM 768 C ILE A 53 -5.299 0.422 1.347 1.00 0.76 C ATOM 769 O ILE A 53 -5.071 0.998 2.408 1.00 0.89 O ATOM 770 CB ILE A 53 -5.494 1.650 -0.890 1.00 1.02 C ATOM 771 CG1 ILE A 53 -4.628 2.234 -2.031 1.00 1.16 C ATOM 772 CG2 ILE A 53 -6.229 2.786 -0.153 1.00 1.20 C ATOM 773 CD1 ILE A 53 -5.465 2.683 -3.223 1.00 1.45 C ATOM 0 H ILE A 53 -4.378 -0.462 -1.533 1.00 0.70 H new ATOM 0 HA ILE A 53 -3.793 1.550 0.371 1.00 0.86 H new ATOM 0 HB ILE A 53 -6.247 0.975 -1.298 1.00 1.02 H new ATOM 0 HG12 ILE A 53 -4.056 3.081 -1.652 1.00 1.16 H new ATOM 0 HG13 ILE A 53 -3.908 1.484 -2.358 1.00 1.16 H new ATOM 0 HG21 ILE A 53 -6.864 3.325 -0.856 1.00 1.20 H new ATOM 0 HG22 ILE A 53 -6.844 2.365 0.643 1.00 1.20 H new ATOM 0 HG23 ILE A 53 -5.500 3.473 0.277 1.00 1.20 H new ATOM 0 HD11 ILE A 53 -4.811 3.085 -3.996 1.00 1.45 H new ATOM 0 HD12 ILE A 53 -6.017 1.832 -3.621 1.00 1.45 H new ATOM 0 HD13 ILE A 53 -6.167 3.454 -2.905 1.00 1.45 H new ATOM 785 N GLU A 54 -6.081 -0.661 1.282 1.00 0.63 N ATOM 786 CA GLU A 54 -6.713 -1.221 2.485 1.00 0.68 C ATOM 787 C GLU A 54 -5.669 -1.689 3.518 1.00 0.60 C ATOM 788 O GLU A 54 -5.797 -1.406 4.712 1.00 0.78 O ATOM 789 CB GLU A 54 -7.686 -2.359 2.144 1.00 0.74 C ATOM 790 CG GLU A 54 -8.463 -2.735 3.414 1.00 0.90 C ATOM 791 CD GLU A 54 -9.474 -3.849 3.190 1.00 1.18 C ATOM 792 OE1 GLU A 54 -9.078 -5.034 3.086 1.00 2.17 O ATOM 793 OE2 GLU A 54 -10.693 -3.561 3.207 1.00 1.94 O ATOM 0 H GLU A 54 -6.291 -1.164 0.420 1.00 0.63 H new ATOM 0 HA GLU A 54 -7.289 -0.413 2.936 1.00 0.68 H new ATOM 0 HB2 GLU A 54 -8.374 -2.046 1.358 1.00 0.74 H new ATOM 0 HB3 GLU A 54 -7.140 -3.223 1.765 1.00 0.74 H new ATOM 0 HG2 GLU A 54 -7.758 -3.043 4.186 1.00 0.90 H new ATOM 0 HG3 GLU A 54 -8.981 -1.853 3.790 1.00 0.90 H new ATOM 800 N ALA A 55 -4.614 -2.367 3.059 1.00 0.41 N ATOM 801 CA ALA A 55 -3.540 -2.841 3.925 1.00 0.43 C ATOM 802 C ALA A 55 -2.877 -1.684 4.689 1.00 0.52 C ATOM 803 O ALA A 55 -2.759 -1.753 5.918 1.00 0.68 O ATOM 804 CB ALA A 55 -2.522 -3.633 3.098 1.00 0.51 C ATOM 0 H ALA A 55 -4.484 -2.601 2.075 1.00 0.41 H new ATOM 0 HA ALA A 55 -3.965 -3.505 4.678 1.00 0.43 H new ATOM 0 HB1 ALA A 55 -1.721 -3.986 3.748 1.00 0.51 H new ATOM 0 HB2 ALA A 55 -3.016 -4.487 2.634 1.00 0.51 H new ATOM 0 HB3 ALA A 55 -2.104 -2.990 2.323 1.00 0.51 H new ATOM 810 N HIS A 56 -2.494 -0.606 3.991 1.00 0.61 N ATOM 811 CA HIS A 56 -1.822 0.529 4.594 1.00 0.85 C ATOM 812 C HIS A 56 -2.759 1.448 5.395 1.00 0.86 C ATOM 813 O HIS A 56 -2.343 1.946 6.439 1.00 0.92 O ATOM 814 CB HIS A 56 -0.963 1.224 3.533 1.00 0.97 C ATOM 815 CG HIS A 56 -1.606 2.239 2.619 1.00 1.54 C ATOM 816 ND1 HIS A 56 -2.081 3.490 2.958 1.00 1.91 N ATOM 817 CD2 HIS A 56 -1.583 2.186 1.253 1.00 3.35 C ATOM 818 CE1 HIS A 56 -2.376 4.153 1.827 1.00 3.14 C ATOM 819 NE2 HIS A 56 -2.061 3.404 0.756 1.00 4.28 N ATOM 0 H HIS A 56 -2.647 -0.507 2.988 1.00 0.61 H new ATOM 0 HA HIS A 56 -1.145 0.174 5.371 1.00 0.85 H new ATOM 0 HB2 HIS A 56 -0.141 1.720 4.049 1.00 0.97 H new ATOM 0 HB3 HIS A 56 -0.524 0.448 2.906 1.00 0.97 H new ATOM 0 HD2 HIS A 56 -1.252 1.347 0.659 1.00 3.35 H new ATOM 0 HE1 HIS A 56 -2.804 5.144 1.785 1.00 3.14 H new ATOM 0 HE2 HIS A 56 -2.152 3.670 -0.224 1.00 4.28 H new ATOM 827 N LYS A 57 -4.036 1.606 5.013 1.00 0.88 N ATOM 828 CA LYS A 57 -5.008 2.379 5.815 1.00 1.04 C ATOM 829 C LYS A 57 -5.376 1.680 7.124 1.00 1.04 C ATOM 830 O LYS A 57 -5.490 2.346 8.147 1.00 1.19 O ATOM 831 CB LYS A 57 -6.220 2.817 4.967 1.00 1.12 C ATOM 832 CG LYS A 57 -7.285 1.756 4.652 1.00 1.06 C ATOM 833 CD LYS A 57 -8.454 1.728 5.654 1.00 2.53 C ATOM 834 CE LYS A 57 -9.470 0.628 5.316 1.00 3.87 C ATOM 835 NZ LYS A 57 -10.322 0.969 4.149 1.00 3.64 N ATOM 0 H LYS A 57 -4.423 1.211 4.156 1.00 0.88 H new ATOM 0 HA LYS A 57 -4.519 3.302 6.128 1.00 1.04 H new ATOM 0 HB2 LYS A 57 -6.710 3.643 5.482 1.00 1.12 H new ATOM 0 HB3 LYS A 57 -5.845 3.209 4.021 1.00 1.12 H new ATOM 0 HG2 LYS A 57 -7.680 1.938 3.653 1.00 1.06 H new ATOM 0 HG3 LYS A 57 -6.811 0.774 4.634 1.00 1.06 H new ATOM 0 HD2 LYS A 57 -8.066 1.568 6.660 1.00 2.53 H new ATOM 0 HD3 LYS A 57 -8.954 2.696 5.656 1.00 2.53 H new ATOM 0 HE2 LYS A 57 -8.938 -0.301 5.112 1.00 3.87 H new ATOM 0 HE3 LYS A 57 -10.105 0.448 6.183 1.00 3.87 H new ATOM 0 HZ1 LYS A 57 -10.988 0.192 3.967 1.00 3.64 H new ATOM 0 HZ2 LYS A 57 -10.853 1.840 4.350 1.00 3.64 H new ATOM 0 HZ3 LYS A 57 -9.722 1.114 3.312 1.00 3.64 H new ATOM 849 N GLU A 58 -5.482 0.349 7.142 1.00 0.92 N ATOM 850 CA GLU A 58 -5.627 -0.407 8.403 1.00 0.95 C ATOM 851 C GLU A 58 -4.340 -0.399 9.250 1.00 0.87 C ATOM 852 O GLU A 58 -4.404 -0.192 10.468 1.00 0.92 O ATOM 853 CB GLU A 58 -6.080 -1.851 8.135 1.00 1.02 C ATOM 854 CG GLU A 58 -7.577 -1.930 7.805 1.00 1.29 C ATOM 855 CD GLU A 58 -8.065 -3.384 7.721 1.00 1.54 C ATOM 856 OE1 GLU A 58 -7.831 -4.162 8.679 1.00 2.51 O ATOM 857 OE2 GLU A 58 -8.701 -3.772 6.708 1.00 2.05 O ATOM 0 H GLU A 58 -5.471 -0.232 6.304 1.00 0.92 H new ATOM 0 HA GLU A 58 -6.398 0.103 8.980 1.00 0.95 H new ATOM 0 HB2 GLU A 58 -5.504 -2.264 7.307 1.00 1.02 H new ATOM 0 HB3 GLU A 58 -5.868 -2.466 9.010 1.00 1.02 H new ATOM 0 HG2 GLU A 58 -8.146 -1.399 8.568 1.00 1.29 H new ATOM 0 HG3 GLU A 58 -7.768 -1.427 6.857 1.00 1.29 H new ATOM 864 N SER A 59 -3.177 -0.545 8.602 1.00 0.82 N ATOM 865 CA SER A 59 -1.852 -0.431 9.234 1.00 0.83 C ATOM 866 C SER A 59 -1.675 0.917 9.944 1.00 0.94 C ATOM 867 O SER A 59 -1.240 0.950 11.095 1.00 1.04 O ATOM 868 CB SER A 59 -0.770 -0.616 8.161 1.00 0.85 C ATOM 869 OG SER A 59 0.538 -0.451 8.664 1.00 1.48 O ATOM 0 H SER A 59 -3.128 -0.750 7.604 1.00 0.82 H new ATOM 0 HA SER A 59 -1.761 -1.208 9.993 1.00 0.83 H new ATOM 0 HB2 SER A 59 -0.863 -1.611 7.726 1.00 0.85 H new ATOM 0 HB3 SER A 59 -0.937 0.100 7.357 1.00 0.85 H new ATOM 0 HG SER A 59 1.186 -0.581 7.940 1.00 1.48 H new ATOM 875 N MET A 60 -2.084 2.022 9.307 1.00 1.02 N ATOM 876 CA MET A 60 -2.031 3.362 9.897 1.00 1.18 C ATOM 877 C MET A 60 -3.208 3.666 10.837 1.00 1.25 C ATOM 878 O MET A 60 -3.035 4.450 11.772 1.00 1.37 O ATOM 879 CB MET A 60 -1.887 4.425 8.795 1.00 1.31 C ATOM 880 CG MET A 60 -0.793 5.460 9.102 1.00 1.90 C ATOM 881 SD MET A 60 0.888 5.037 8.538 1.00 1.75 S ATOM 882 CE MET A 60 1.304 3.572 9.523 1.00 3.21 C ATOM 0 H MET A 60 -2.464 2.009 8.360 1.00 1.02 H new ATOM 0 HA MET A 60 -1.145 3.394 10.532 1.00 1.18 H new ATOM 0 HB2 MET A 60 -1.659 3.933 7.850 1.00 1.31 H new ATOM 0 HB3 MET A 60 -2.840 4.938 8.666 1.00 1.31 H new ATOM 0 HG2 MET A 60 -1.080 6.408 8.647 1.00 1.90 H new ATOM 0 HG3 MET A 60 -0.764 5.620 10.180 1.00 1.90 H new ATOM 0 HE1 MET A 60 2.337 3.283 9.327 1.00 3.21 H new ATOM 0 HE2 MET A 60 1.186 3.800 10.582 1.00 3.21 H new ATOM 0 HE3 MET A 60 0.640 2.751 9.253 1.00 3.21 H new ATOM 892 N ARG A 61 -4.372 3.008 10.690 1.00 1.20 N ATOM 893 CA ARG A 61 -5.427 3.041 11.720 1.00 1.29 C ATOM 894 C ARG A 61 -4.915 2.476 13.044 1.00 1.25 C ATOM 895 O ARG A 61 -5.217 3.050 14.085 1.00 1.34 O ATOM 896 CB ARG A 61 -6.663 2.274 11.221 1.00 1.33 C ATOM 897 CG ARG A 61 -7.870 2.370 12.167 1.00 1.47 C ATOM 898 CD ARG A 61 -9.049 1.524 11.668 1.00 2.07 C ATOM 899 NE ARG A 61 -9.628 2.049 10.423 1.00 2.82 N ATOM 900 CZ ARG A 61 -10.299 1.329 9.504 1.00 4.32 C ATOM 901 NH1 ARG A 61 -10.472 0.004 9.636 1.00 5.22 N ATOM 902 NH2 ARG A 61 -10.811 1.948 8.434 1.00 5.58 N ATOM 0 H ARG A 61 -4.606 2.448 9.870 1.00 1.20 H new ATOM 0 HA ARG A 61 -5.714 4.077 11.902 1.00 1.29 H new ATOM 0 HB2 ARG A 61 -6.948 2.659 10.242 1.00 1.33 H new ATOM 0 HB3 ARG A 61 -6.400 1.225 11.087 1.00 1.33 H new ATOM 0 HG2 ARG A 61 -7.579 2.037 13.163 1.00 1.47 H new ATOM 0 HG3 ARG A 61 -8.181 3.411 12.256 1.00 1.47 H new ATOM 0 HD2 ARG A 61 -8.715 0.499 11.506 1.00 2.07 H new ATOM 0 HD3 ARG A 61 -9.820 1.490 12.438 1.00 2.07 H new ATOM 0 HE ARG A 61 -9.511 3.046 10.239 1.00 2.82 H new ATOM 0 HH11 ARG A 61 -10.091 -0.482 10.448 1.00 5.22 H new ATOM 0 HH12 ARG A 61 -10.985 -0.517 8.924 1.00 5.22 H new ATOM 0 HH21 ARG A 61 -10.691 2.955 8.321 1.00 5.58 H new ATOM 0 HH22 ARG A 61 -11.321 1.413 7.731 1.00 5.58 H new ATOM 916 N ALA A 62 -4.068 1.445 13.007 1.00 1.13 N ATOM 917 CA ALA A 62 -3.406 0.906 14.202 1.00 1.15 C ATOM 918 C ALA A 62 -2.342 1.837 14.840 1.00 1.20 C ATOM 919 O ALA A 62 -1.869 1.549 15.946 1.00 1.22 O ATOM 920 CB ALA A 62 -2.859 -0.482 13.862 1.00 1.16 C ATOM 0 H ALA A 62 -3.820 0.958 12.146 1.00 1.13 H new ATOM 0 HA ALA A 62 -4.154 0.830 14.991 1.00 1.15 H new ATOM 0 HB1 ALA A 62 -2.362 -0.902 14.737 1.00 1.16 H new ATOM 0 HB2 ALA A 62 -3.680 -1.134 13.563 1.00 1.16 H new ATOM 0 HB3 ALA A 62 -2.144 -0.401 13.043 1.00 1.16 H new ATOM 926 N LEU A 63 -1.986 2.969 14.208 1.00 1.30 N ATOM 927 CA LEU A 63 -1.270 4.086 14.856 1.00 1.51 C ATOM 928 C LEU A 63 -2.234 5.114 15.473 1.00 1.81 C ATOM 929 O LEU A 63 -1.818 5.947 16.275 1.00 2.05 O ATOM 930 CB LEU A 63 -0.313 4.779 13.864 1.00 1.61 C ATOM 931 CG LEU A 63 1.049 4.108 13.618 1.00 1.56 C ATOM 932 CD1 LEU A 63 1.952 4.114 14.852 1.00 1.79 C ATOM 933 CD2 LEU A 63 0.894 2.676 13.124 1.00 1.44 C ATOM 0 H LEU A 63 -2.189 3.138 13.223 1.00 1.30 H new ATOM 0 HA LEU A 63 -0.684 3.655 15.668 1.00 1.51 H new ATOM 0 HB2 LEU A 63 -0.825 4.866 12.906 1.00 1.61 H new ATOM 0 HB3 LEU A 63 -0.131 5.792 14.222 1.00 1.61 H new ATOM 0 HG LEU A 63 1.526 4.710 12.845 1.00 1.56 H new ATOM 0 HD11 LEU A 63 2.897 3.626 14.614 1.00 1.79 H new ATOM 0 HD12 LEU A 63 2.142 5.143 15.159 1.00 1.79 H new ATOM 0 HD13 LEU A 63 1.462 3.577 15.664 1.00 1.79 H new ATOM 0 HD21 LEU A 63 1.879 2.238 12.962 1.00 1.44 H new ATOM 0 HD22 LEU A 63 0.354 2.091 13.869 1.00 1.44 H new ATOM 0 HD23 LEU A 63 0.337 2.673 12.187 1.00 1.44 H new