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 HE2:sc= -0.693 K(o=-0.69,f=-2.2!) USER MOD Set 1.3: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0309) USER MOD Single : A 44 LYS NZ :NH3+ -126:sc= 0.463 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 80:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.947 0.211 6.950 1.00 0.92 N ATOM 432 CA PRO A 31 7.639 0.607 5.715 1.00 0.89 C ATOM 433 C PRO A 31 7.563 -0.459 4.616 1.00 0.68 C ATOM 434 O PRO A 31 7.567 -0.117 3.433 1.00 0.73 O ATOM 435 CB PRO A 31 9.095 0.866 6.132 1.00 1.05 C ATOM 436 CG PRO A 31 9.275 -0.013 7.368 1.00 1.03 C ATOM 437 CD PRO A 31 7.912 0.126 8.038 1.00 1.03 C ATOM 0 HA PRO A 31 7.167 1.487 5.279 1.00 0.89 H new ATOM 0 HB2 PRO A 31 9.793 0.593 5.341 1.00 1.05 H new ATOM 0 HB3 PRO A 31 9.266 1.918 6.360 1.00 1.05 H new ATOM 0 HG2 PRO A 31 9.501 -1.047 7.107 1.00 1.03 H new ATOM 0 HG3 PRO A 31 10.085 0.339 8.007 1.00 1.03 H new ATOM 0 HD2 PRO A 31 7.703 -0.728 8.682 1.00 1.03 H new ATOM 0 HD3 PRO A 31 7.873 1.016 8.667 1.00 1.03 H new ATOM 445 N GLU A 32 7.414 -1.734 4.978 1.00 0.57 N ATOM 446 CA GLU A 32 7.256 -2.832 4.022 1.00 0.52 C ATOM 447 C GLU A 32 5.966 -2.678 3.211 1.00 0.49 C ATOM 448 O GLU A 32 5.983 -2.905 2.001 1.00 0.45 O ATOM 449 CB GLU A 32 7.250 -4.203 4.721 1.00 0.64 C ATOM 450 CG GLU A 32 8.351 -4.409 5.772 1.00 1.66 C ATOM 451 CD GLU A 32 8.014 -3.891 7.182 1.00 2.61 C ATOM 452 OE1 GLU A 32 7.001 -3.172 7.367 1.00 3.69 O ATOM 453 OE2 GLU A 32 8.739 -4.234 8.147 1.00 3.49 O ATOM 0 H GLU A 32 7.399 -2.037 5.952 1.00 0.57 H new ATOM 0 HA GLU A 32 8.114 -2.785 3.351 1.00 0.52 H new ATOM 0 HB2 GLU A 32 6.282 -4.343 5.201 1.00 0.64 H new ATOM 0 HB3 GLU A 32 7.345 -4.980 3.962 1.00 0.64 H new ATOM 0 HG2 GLU A 32 8.575 -5.474 5.837 1.00 1.66 H new ATOM 0 HG3 GLU A 32 9.258 -3.913 5.427 1.00 1.66 H new ATOM 460 N THR A 33 4.875 -2.221 3.846 1.00 0.58 N ATOM 461 CA THR A 33 3.617 -1.934 3.140 1.00 0.58 C ATOM 462 C THR A 33 3.746 -0.712 2.235 1.00 0.56 C ATOM 463 O THR A 33 3.200 -0.696 1.136 1.00 0.52 O ATOM 464 CB THR A 33 2.404 -1.714 4.065 1.00 0.73 C ATOM 465 OG1 THR A 33 2.515 -0.528 4.822 1.00 0.80 O ATOM 466 CG2 THR A 33 2.144 -2.867 5.026 1.00 0.76 C ATOM 0 H THR A 33 4.839 -2.042 4.850 1.00 0.58 H new ATOM 0 HA THR A 33 3.433 -2.834 2.554 1.00 0.58 H new ATOM 0 HB THR A 33 1.561 -1.642 3.377 1.00 0.73 H new ATOM 0 HG1 THR A 33 1.724 -0.429 5.392 1.00 0.80 H new ATOM 0 HG21 THR A 33 1.275 -2.638 5.643 1.00 0.76 H new ATOM 0 HG22 THR A 33 1.956 -3.778 4.458 1.00 0.76 H new ATOM 0 HG23 THR A 33 3.015 -3.011 5.665 1.00 0.76 H new ATOM 474 N LYS A 34 4.504 0.308 2.664 1.00 0.65 N ATOM 475 CA LYS A 34 4.753 1.544 1.905 1.00 0.74 C ATOM 476 C LYS A 34 5.536 1.264 0.622 1.00 0.65 C ATOM 477 O LYS A 34 5.101 1.679 -0.452 1.00 0.70 O ATOM 478 CB LYS A 34 5.405 2.578 2.843 1.00 0.99 C ATOM 479 CG LYS A 34 6.280 3.609 2.123 1.00 1.06 C ATOM 480 CD LYS A 34 6.754 4.711 3.074 1.00 1.79 C ATOM 481 CE LYS A 34 7.851 5.544 2.406 1.00 2.05 C ATOM 482 NZ LYS A 34 7.342 6.427 1.329 1.00 2.68 N ATOM 0 H LYS A 34 4.972 0.297 3.570 1.00 0.65 H new ATOM 0 HA LYS A 34 3.815 1.975 1.556 1.00 0.74 H new ATOM 0 HB2 LYS A 34 4.621 3.101 3.391 1.00 0.99 H new ATOM 0 HB3 LYS A 34 6.012 2.053 3.580 1.00 0.99 H new ATOM 0 HG2 LYS A 34 7.144 3.110 1.684 1.00 1.06 H new ATOM 0 HG3 LYS A 34 5.718 4.054 1.302 1.00 1.06 H new ATOM 0 HD2 LYS A 34 5.916 5.352 3.348 1.00 1.79 H new ATOM 0 HD3 LYS A 34 7.132 4.269 3.996 1.00 1.79 H new ATOM 0 HE2 LYS A 34 8.347 6.153 3.162 1.00 2.05 H new ATOM 0 HE3 LYS A 34 8.605 4.874 1.992 1.00 2.05 H new ATOM 0 HZ1 LYS A 34 8.132 6.963 0.917 1.00 2.68 H new ATOM 0 HZ2 LYS A 34 6.893 5.849 0.590 1.00 2.68 H new ATOM 0 HZ3 LYS A 34 6.643 7.088 1.724 1.00 2.68 H new ATOM 496 N LYS A 35 6.626 0.493 0.700 1.00 0.60 N ATOM 497 CA LYS A 35 7.367 0.081 -0.502 1.00 0.65 C ATOM 498 C LYS A 35 6.596 -0.946 -1.339 1.00 0.47 C ATOM 499 O LYS A 35 6.616 -0.843 -2.560 1.00 0.51 O ATOM 500 CB LYS A 35 8.793 -0.372 -0.155 1.00 0.93 C ATOM 501 CG LYS A 35 9.764 0.808 0.053 1.00 1.31 C ATOM 502 CD LYS A 35 9.946 1.250 1.512 1.00 1.19 C ATOM 503 CE LYS A 35 10.490 0.142 2.433 1.00 2.70 C ATOM 504 NZ LYS A 35 11.742 -0.463 1.926 1.00 3.66 N ATOM 0 H LYS A 35 7.014 0.142 1.576 1.00 0.60 H new ATOM 0 HA LYS A 35 7.467 0.959 -1.140 1.00 0.65 H new ATOM 0 HB2 LYS A 35 8.766 -0.978 0.751 1.00 0.93 H new ATOM 0 HB3 LYS A 35 9.171 -1.010 -0.954 1.00 0.93 H new ATOM 0 HG2 LYS A 35 10.738 0.533 -0.352 1.00 1.31 H new ATOM 0 HG3 LYS A 35 9.407 1.659 -0.527 1.00 1.31 H new ATOM 0 HD2 LYS A 35 10.626 2.101 1.542 1.00 1.19 H new ATOM 0 HD3 LYS A 35 8.987 1.594 1.900 1.00 1.19 H new ATOM 0 HE2 LYS A 35 10.668 0.556 3.426 1.00 2.70 H new ATOM 0 HE3 LYS A 35 9.735 -0.636 2.543 1.00 2.70 H new ATOM 0 HZ1 LYS A 35 12.108 -1.141 2.625 1.00 3.66 H new ATOM 0 HZ2 LYS A 35 11.551 -0.957 1.031 1.00 3.66 H new ATOM 0 HZ3 LYS A 35 12.448 0.283 1.766 1.00 3.66 H new ATOM 518 N ALA A 36 5.815 -1.844 -0.728 1.00 0.39 N ATOM 519 CA ALA A 36 4.925 -2.745 -1.473 1.00 0.35 C ATOM 520 C ALA A 36 3.805 -1.998 -2.227 1.00 0.31 C ATOM 521 O ALA A 36 3.418 -2.428 -3.318 1.00 0.29 O ATOM 522 CB ALA A 36 4.337 -3.784 -0.514 1.00 0.41 C ATOM 0 H ALA A 36 5.781 -1.967 0.284 1.00 0.39 H new ATOM 0 HA ALA A 36 5.523 -3.242 -2.237 1.00 0.35 H new ATOM 0 HB1 ALA A 36 3.676 -4.454 -1.064 1.00 0.41 H new ATOM 0 HB2 ALA A 36 5.144 -4.361 -0.063 1.00 0.41 H new ATOM 0 HB3 ALA A 36 3.771 -3.278 0.268 1.00 0.41 H new ATOM 528 N ARG A 37 3.309 -0.876 -1.681 1.00 0.39 N ATOM 529 CA ARG A 37 2.362 0.040 -2.336 1.00 0.45 C ATOM 530 C ARG A 37 3.036 0.765 -3.497 1.00 0.47 C ATOM 531 O ARG A 37 2.538 0.674 -4.612 1.00 0.47 O ATOM 532 CB ARG A 37 1.788 1.031 -1.310 1.00 0.66 C ATOM 533 CG ARG A 37 0.707 1.934 -1.931 1.00 0.81 C ATOM 534 CD ARG A 37 0.138 2.958 -0.941 1.00 1.13 C ATOM 535 NE ARG A 37 1.184 3.735 -0.254 1.00 2.15 N ATOM 536 CZ ARG A 37 2.036 4.618 -0.806 1.00 2.60 C ATOM 537 NH1 ARG A 37 1.960 4.968 -2.099 1.00 2.94 N ATOM 538 NH2 ARG A 37 2.991 5.156 -0.036 1.00 3.86 N ATOM 0 H ARG A 37 3.564 -0.572 -0.741 1.00 0.39 H new ATOM 0 HA ARG A 37 1.534 -0.538 -2.745 1.00 0.45 H new ATOM 0 HB2 ARG A 37 1.363 0.480 -0.471 1.00 0.66 H new ATOM 0 HB3 ARG A 37 2.593 1.649 -0.911 1.00 0.66 H new ATOM 0 HG2 ARG A 37 1.129 2.461 -2.787 1.00 0.81 H new ATOM 0 HG3 ARG A 37 -0.105 1.312 -2.308 1.00 0.81 H new ATOM 0 HD2 ARG A 37 -0.524 3.641 -1.473 1.00 1.13 H new ATOM 0 HD3 ARG A 37 -0.469 2.440 -0.199 1.00 1.13 H new ATOM 0 HE ARG A 37 1.272 3.587 0.751 1.00 2.15 H new ATOM 0 HH11 ARG A 37 1.240 4.561 -2.696 1.00 2.94 H new ATOM 0 HH12 ARG A 37 2.622 5.641 -2.485 1.00 2.94 H new ATOM 0 HH21 ARG A 37 3.061 4.894 0.947 1.00 3.86 H new ATOM 0 HH22 ARG A 37 3.648 5.828 -0.433 1.00 3.86 H new ATOM 552 N ASP A 38 4.187 1.405 -3.269 1.00 0.56 N ATOM 553 CA ASP A 38 4.984 2.065 -4.309 1.00 0.67 C ATOM 554 C ASP A 38 5.290 1.104 -5.464 1.00 0.63 C ATOM 555 O ASP A 38 5.116 1.485 -6.617 1.00 0.71 O ATOM 556 CB ASP A 38 6.311 2.599 -3.731 1.00 0.78 C ATOM 557 CG ASP A 38 6.250 4.000 -3.116 1.00 1.65 C ATOM 558 OD1 ASP A 38 5.152 4.549 -2.864 1.00 2.42 O ATOM 559 OD2 ASP A 38 7.332 4.603 -2.915 1.00 2.53 O ATOM 0 H ASP A 38 4.599 1.481 -2.339 1.00 0.56 H new ATOM 0 HA ASP A 38 4.394 2.900 -4.687 1.00 0.67 H new ATOM 0 HB2 ASP A 38 6.661 1.902 -2.969 1.00 0.78 H new ATOM 0 HB3 ASP A 38 7.057 2.603 -4.526 1.00 0.78 H new ATOM 564 N ALA A 39 5.670 -0.143 -5.165 1.00 0.57 N ATOM 565 CA ALA A 39 5.938 -1.189 -6.149 1.00 0.61 C ATOM 566 C ALA A 39 4.671 -1.663 -6.886 1.00 0.52 C ATOM 567 O ALA A 39 4.691 -1.807 -8.106 1.00 0.64 O ATOM 568 CB ALA A 39 6.655 -2.340 -5.438 1.00 0.67 C ATOM 0 H ALA A 39 5.802 -0.458 -4.204 1.00 0.57 H new ATOM 0 HA ALA A 39 6.577 -0.781 -6.932 1.00 0.61 H new ATOM 0 HB1 ALA A 39 6.866 -3.135 -6.154 1.00 0.67 H new ATOM 0 HB2 ALA A 39 7.590 -1.978 -5.012 1.00 0.67 H new ATOM 0 HB3 ALA A 39 6.020 -2.728 -4.642 1.00 0.67 H new ATOM 574 N CYS A 40 3.535 -1.837 -6.195 1.00 0.37 N ATOM 575 CA CYS A 40 2.259 -2.155 -6.850 1.00 0.32 C ATOM 576 C CYS A 40 1.813 -1.014 -7.787 1.00 0.29 C ATOM 577 O CYS A 40 1.343 -1.261 -8.899 1.00 0.33 O ATOM 578 CB CYS A 40 1.202 -2.483 -5.784 1.00 0.31 C ATOM 579 SG CYS A 40 -0.314 -3.260 -6.420 1.00 0.39 S ATOM 0 H CYS A 40 3.475 -1.762 -5.180 1.00 0.37 H new ATOM 0 HA CYS A 40 2.388 -3.035 -7.480 1.00 0.32 H new ATOM 0 HB2 CYS A 40 1.649 -3.146 -5.043 1.00 0.31 H new ATOM 0 HB3 CYS A 40 0.931 -1.562 -5.267 1.00 0.31 H new ATOM 584 N ILE A 41 2.028 0.241 -7.386 1.00 0.34 N ATOM 585 CA ILE A 41 1.774 1.428 -8.213 1.00 0.45 C ATOM 586 C ILE A 41 2.802 1.575 -9.358 1.00 0.62 C ATOM 587 O ILE A 41 2.443 2.068 -10.430 1.00 0.76 O ATOM 588 CB ILE A 41 1.627 2.674 -7.297 1.00 0.59 C ATOM 589 CG1 ILE A 41 0.187 2.803 -6.747 1.00 0.65 C ATOM 590 CG2 ILE A 41 1.914 3.992 -8.032 1.00 0.84 C ATOM 591 CD1 ILE A 41 -0.311 1.721 -5.782 1.00 0.62 C ATOM 0 H ILE A 41 2.390 0.467 -6.460 1.00 0.34 H new ATOM 0 HA ILE A 41 0.826 1.314 -8.738 1.00 0.45 H new ATOM 0 HB ILE A 41 2.354 2.518 -6.500 1.00 0.59 H new ATOM 0 HG12 ILE A 41 0.107 3.765 -6.241 1.00 0.65 H new ATOM 0 HG13 ILE A 41 -0.494 2.832 -7.597 1.00 0.65 H new ATOM 0 HG21 ILE A 41 1.796 4.827 -7.341 1.00 0.84 H new ATOM 0 HG22 ILE A 41 2.934 3.980 -8.415 1.00 0.84 H new ATOM 0 HG23 ILE A 41 1.216 4.105 -8.862 1.00 0.84 H new ATOM 0 HD11 ILE A 41 -1.335 1.945 -5.482 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.282 0.750 -6.277 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.329 1.698 -4.900 1.00 0.62 H new ATOM 603 N ILE A 42 4.041 1.097 -9.195 1.00 0.67 N ATOM 604 CA ILE A 42 5.034 0.965 -10.289 1.00 0.85 C ATOM 605 C ILE A 42 4.655 -0.140 -11.295 1.00 0.88 C ATOM 606 O ILE A 42 4.967 -0.017 -12.483 1.00 1.11 O ATOM 607 CB ILE A 42 6.454 0.770 -9.694 1.00 0.95 C ATOM 608 CG1 ILE A 42 6.970 2.125 -9.161 1.00 1.03 C ATOM 609 CG2 ILE A 42 7.476 0.190 -10.692 1.00 1.13 C ATOM 610 CD1 ILE A 42 8.156 2.019 -8.191 1.00 1.96 C ATOM 0 H ILE A 42 4.395 0.784 -8.291 1.00 0.67 H new ATOM 0 HA ILE A 42 5.034 1.891 -10.864 1.00 0.85 H new ATOM 0 HB ILE A 42 6.358 0.038 -8.892 1.00 0.95 H new ATOM 0 HG12 ILE A 42 7.264 2.746 -10.007 1.00 1.03 H new ATOM 0 HG13 ILE A 42 6.151 2.639 -8.658 1.00 1.03 H new ATOM 0 HG21 ILE A 42 8.443 0.083 -10.201 1.00 1.13 H new ATOM 0 HG22 ILE A 42 7.134 -0.786 -11.037 1.00 1.13 H new ATOM 0 HG23 ILE A 42 7.574 0.862 -11.545 1.00 1.13 H new ATOM 0 HD11 ILE A 42 8.452 3.017 -7.868 1.00 1.96 H new ATOM 0 HD12 ILE A 42 7.864 1.428 -7.323 1.00 1.96 H new ATOM 0 HD13 ILE A 42 8.995 1.537 -8.693 1.00 1.96 H new ATOM 622 N GLU A 43 3.984 -1.208 -10.861 1.00 0.77 N ATOM 623 CA GLU A 43 3.621 -2.355 -11.706 1.00 0.86 C ATOM 624 C GLU A 43 2.239 -2.219 -12.367 1.00 0.85 C ATOM 625 O GLU A 43 2.130 -2.308 -13.593 1.00 1.25 O ATOM 626 CB GLU A 43 3.700 -3.648 -10.870 1.00 0.93 C ATOM 627 CG GLU A 43 5.137 -4.071 -10.524 1.00 1.43 C ATOM 628 CD GLU A 43 5.850 -4.681 -11.733 1.00 2.42 C ATOM 629 OE1 GLU A 43 6.392 -3.916 -12.567 1.00 4.00 O ATOM 630 OE2 GLU A 43 5.866 -5.926 -11.887 1.00 2.64 O ATOM 0 H GLU A 43 3.670 -1.305 -9.895 1.00 0.77 H new ATOM 0 HA GLU A 43 4.338 -2.391 -12.526 1.00 0.86 H new ATOM 0 HB2 GLU A 43 3.139 -3.508 -9.946 1.00 0.93 H new ATOM 0 HB3 GLU A 43 3.215 -4.455 -11.418 1.00 0.93 H new ATOM 0 HG2 GLU A 43 5.696 -3.205 -10.169 1.00 1.43 H new ATOM 0 HG3 GLU A 43 5.118 -4.794 -9.709 1.00 1.43 H new ATOM 637 N LYS A 44 1.175 -2.005 -11.584 1.00 0.54 N ATOM 638 CA LYS A 44 -0.231 -2.056 -12.037 1.00 0.59 C ATOM 639 C LYS A 44 -0.945 -0.702 -11.989 1.00 0.56 C ATOM 640 O LYS A 44 -1.768 -0.419 -12.864 1.00 0.79 O ATOM 641 CB LYS A 44 -1.027 -3.073 -11.201 1.00 0.71 C ATOM 642 CG LYS A 44 -0.389 -4.464 -11.048 1.00 1.00 C ATOM 643 CD LYS A 44 -1.375 -5.484 -10.453 1.00 1.14 C ATOM 644 CE LYS A 44 -1.817 -5.161 -9.019 1.00 2.40 C ATOM 645 NZ LYS A 44 -2.789 -6.167 -8.536 1.00 2.98 N ATOM 0 H LYS A 44 1.264 -1.786 -10.592 1.00 0.54 H new ATOM 0 HA LYS A 44 -0.193 -2.362 -13.083 1.00 0.59 H new ATOM 0 HB2 LYS A 44 -1.182 -2.654 -10.207 1.00 0.71 H new ATOM 0 HB3 LYS A 44 -2.012 -3.194 -11.653 1.00 0.71 H new ATOM 0 HG2 LYS A 44 -0.046 -4.815 -12.021 1.00 1.00 H new ATOM 0 HG3 LYS A 44 0.490 -4.392 -10.407 1.00 1.00 H new ATOM 0 HD2 LYS A 44 -2.257 -5.536 -11.091 1.00 1.14 H new ATOM 0 HD3 LYS A 44 -0.913 -6.471 -10.466 1.00 1.14 H new ATOM 0 HE2 LYS A 44 -0.949 -5.141 -8.361 1.00 2.40 H new ATOM 0 HE3 LYS A 44 -2.266 -4.168 -8.986 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 -3.648 -5.687 -8.201 1.00 2.98 H new ATOM 0 HZ2 LYS A 44 -3.034 -6.814 -9.313 1.00 2.98 H new ATOM 0 HZ3 LYS A 44 -2.368 -6.709 -7.754 1.00 2.98 H new ATOM 659 N GLY A 45 -0.640 0.113 -10.979 1.00 0.55 N ATOM 660 CA GLY A 45 -1.285 1.405 -10.717 1.00 0.68 C ATOM 661 C GLY A 45 -2.454 1.354 -9.724 1.00 0.73 C ATOM 662 O GLY A 45 -2.959 0.286 -9.374 1.00 0.81 O ATOM 0 H GLY A 45 0.085 -0.113 -10.298 1.00 0.55 H new ATOM 0 HA2 GLY A 45 -0.535 2.099 -10.337 1.00 0.68 H new ATOM 0 HA3 GLY A 45 -1.647 1.812 -11.661 1.00 0.68 H new ATOM 666 N GLU A 46 -2.863 2.526 -9.231 1.00 0.87 N ATOM 667 CA GLU A 46 -3.716 2.659 -8.034 1.00 1.03 C ATOM 668 C GLU A 46 -5.107 2.007 -8.146 1.00 1.03 C ATOM 669 O GLU A 46 -5.684 1.623 -7.129 1.00 1.22 O ATOM 670 CB GLU A 46 -3.888 4.140 -7.658 1.00 1.30 C ATOM 671 CG GLU A 46 -2.609 4.729 -7.058 1.00 1.58 C ATOM 672 CD GLU A 46 -2.785 6.197 -6.674 1.00 2.07 C ATOM 673 OE1 GLU A 46 -3.469 6.496 -5.666 1.00 3.15 O ATOM 674 OE2 GLU A 46 -2.263 7.076 -7.398 1.00 2.53 O ATOM 0 H GLU A 46 -2.612 3.421 -9.651 1.00 0.87 H new ATOM 0 HA GLU A 46 -3.184 2.112 -7.256 1.00 1.03 H new ATOM 0 HB2 GLU A 46 -4.169 4.709 -8.544 1.00 1.30 H new ATOM 0 HB3 GLU A 46 -4.704 4.240 -6.943 1.00 1.30 H new ATOM 0 HG2 GLU A 46 -2.323 4.155 -6.177 1.00 1.58 H new ATOM 0 HG3 GLU A 46 -1.795 4.637 -7.777 1.00 1.58 H new ATOM 681 N GLU A 47 -5.653 1.838 -9.354 1.00 0.93 N ATOM 682 CA GLU A 47 -6.971 1.215 -9.554 1.00 1.07 C ATOM 683 C GLU A 47 -6.931 -0.322 -9.466 1.00 1.06 C ATOM 684 O GLU A 47 -7.974 -0.957 -9.275 1.00 1.76 O ATOM 685 CB GLU A 47 -7.583 1.663 -10.893 1.00 1.26 C ATOM 686 CG GLU A 47 -7.577 3.183 -11.117 1.00 2.65 C ATOM 687 CD GLU A 47 -8.191 3.973 -9.954 1.00 4.44 C ATOM 688 OE1 GLU A 47 -9.388 3.772 -9.627 1.00 5.47 O ATOM 689 OE2 GLU A 47 -7.495 4.849 -9.390 1.00 5.58 O ATOM 0 H GLU A 47 -5.198 2.127 -10.220 1.00 0.93 H new ATOM 0 HA GLU A 47 -7.604 1.558 -8.736 1.00 1.07 H new ATOM 0 HB2 GLU A 47 -7.036 1.186 -11.706 1.00 1.26 H new ATOM 0 HB3 GLU A 47 -8.611 1.304 -10.947 1.00 1.26 H new ATOM 0 HG2 GLU A 47 -6.551 3.516 -11.271 1.00 2.65 H new ATOM 0 HG3 GLU A 47 -8.126 3.410 -12.031 1.00 2.65 H new ATOM 696 N HIS A 48 -5.736 -0.918 -9.567 1.00 0.70 N ATOM 697 CA HIS A 48 -5.469 -2.361 -9.488 1.00 0.68 C ATOM 698 C HIS A 48 -4.897 -2.807 -8.126 1.00 0.58 C ATOM 699 O HIS A 48 -4.734 -4.006 -7.881 1.00 0.69 O ATOM 700 CB HIS A 48 -4.470 -2.719 -10.594 1.00 0.81 C ATOM 701 CG HIS A 48 -5.025 -2.694 -11.993 1.00 1.08 C ATOM 702 ND1 HIS A 48 -5.171 -1.597 -12.813 1.00 1.42 N ATOM 703 CD2 HIS A 48 -5.391 -3.793 -12.721 1.00 1.91 C ATOM 704 CE1 HIS A 48 -5.630 -2.024 -14.000 1.00 1.51 C ATOM 705 NE2 HIS A 48 -5.755 -3.363 -14.004 1.00 1.92 N ATOM 0 H HIS A 48 -4.883 -0.378 -9.714 1.00 0.70 H new ATOM 0 HA HIS A 48 -6.420 -2.880 -9.609 1.00 0.68 H new ATOM 0 HB2 HIS A 48 -3.630 -2.026 -10.541 1.00 0.81 H new ATOM 0 HB3 HIS A 48 -4.074 -3.715 -10.395 1.00 0.81 H new ATOM 0 HD2 HIS A 48 -5.398 -4.814 -12.368 1.00 1.91 H new ATOM 0 HE1 HIS A 48 -5.866 -1.382 -14.835 1.00 1.51 H new ATOM 0 HE2 HIS A 48 -6.055 -3.948 -14.784 1.00 1.92 H new ATOM 713 N CYS A 49 -4.556 -1.860 -7.248 1.00 0.48 N ATOM 714 CA CYS A 49 -3.838 -2.101 -5.990 1.00 0.44 C ATOM 715 C CYS A 49 -4.715 -1.886 -4.739 1.00 0.46 C ATOM 716 O CYS A 49 -4.198 -1.578 -3.663 1.00 0.44 O ATOM 717 CB CYS A 49 -2.561 -1.249 -5.994 1.00 0.41 C ATOM 718 SG CYS A 49 -1.380 -1.748 -7.274 1.00 0.36 S ATOM 0 H CYS A 49 -4.778 -0.875 -7.396 1.00 0.48 H new ATOM 0 HA CYS A 49 -3.561 -3.154 -5.931 1.00 0.44 H new ATOM 0 HB2 CYS A 49 -2.829 -0.203 -6.143 1.00 0.41 H new ATOM 0 HB3 CYS A 49 -2.081 -1.319 -5.018 1.00 0.41 H new ATOM 723 N GLY A 50 -6.041 -2.001 -4.862 1.00 0.51 N ATOM 724 CA GLY A 50 -7.011 -1.652 -3.818 1.00 0.51 C ATOM 725 C GLY A 50 -6.869 -2.425 -2.500 1.00 0.47 C ATOM 726 O GLY A 50 -7.153 -1.860 -1.443 1.00 0.54 O ATOM 0 H GLY A 50 -6.482 -2.349 -5.714 1.00 0.51 H new ATOM 0 HA2 GLY A 50 -6.922 -0.587 -3.606 1.00 0.51 H new ATOM 0 HA3 GLY A 50 -8.015 -1.817 -4.209 1.00 0.51 H new ATOM 730 N HIS A 51 -6.385 -3.673 -2.520 1.00 0.47 N ATOM 731 CA HIS A 51 -6.110 -4.429 -1.287 1.00 0.49 C ATOM 732 C HIS A 51 -4.790 -3.994 -0.629 1.00 0.44 C ATOM 733 O HIS A 51 -4.683 -3.990 0.601 1.00 0.44 O ATOM 734 CB HIS A 51 -6.096 -5.939 -1.564 1.00 0.68 C ATOM 735 CG HIS A 51 -7.356 -6.491 -2.184 1.00 1.46 C ATOM 736 ND1 HIS A 51 -8.543 -6.762 -1.537 1.00 2.19 N ATOM 737 CD2 HIS A 51 -7.493 -6.927 -3.474 1.00 2.85 C ATOM 738 CE1 HIS A 51 -9.364 -7.369 -2.406 1.00 3.06 C ATOM 739 NE2 HIS A 51 -8.771 -7.487 -3.611 1.00 3.56 N ATOM 0 H HIS A 51 -6.175 -4.184 -3.378 1.00 0.47 H new ATOM 0 HA HIS A 51 -6.916 -4.207 -0.588 1.00 0.49 H new ATOM 0 HB2 HIS A 51 -5.258 -6.163 -2.223 1.00 0.68 H new ATOM 0 HB3 HIS A 51 -5.913 -6.462 -0.626 1.00 0.68 H new ATOM 0 HD2 HIS A 51 -6.747 -6.853 -4.251 1.00 2.85 H new ATOM 0 HE1 HIS A 51 -10.360 -7.715 -2.173 1.00 3.06 H new ATOM 0 HE2 HIS A 51 -9.172 -7.901 -4.453 1.00 3.56 H new ATOM 747 N LEU A 52 -3.790 -3.587 -1.422 1.00 0.51 N ATOM 748 CA LEU A 52 -2.544 -3.006 -0.918 1.00 0.53 C ATOM 749 C LEU A 52 -2.803 -1.619 -0.302 1.00 0.48 C ATOM 750 O LEU A 52 -2.350 -1.333 0.802 1.00 0.50 O ATOM 751 CB LEU A 52 -1.500 -2.942 -2.059 1.00 0.68 C ATOM 752 CG LEU A 52 -0.031 -3.146 -1.630 1.00 0.62 C ATOM 753 CD1 LEU A 52 0.356 -2.324 -0.404 1.00 0.78 C ATOM 754 CD2 LEU A 52 0.285 -4.607 -1.318 1.00 1.15 C ATOM 0 H LEU A 52 -3.826 -3.653 -2.439 1.00 0.51 H new ATOM 0 HA LEU A 52 -2.144 -3.640 -0.127 1.00 0.53 H new ATOM 0 HB2 LEU A 52 -1.752 -3.700 -2.801 1.00 0.68 H new ATOM 0 HB3 LEU A 52 -1.585 -1.973 -2.551 1.00 0.68 H new ATOM 0 HG LEU A 52 0.548 -2.809 -2.490 1.00 0.62 H new ATOM 0 HD11 LEU A 52 1.400 -2.513 -0.154 1.00 0.78 H new ATOM 0 HD12 LEU A 52 0.220 -1.264 -0.619 1.00 0.78 H new ATOM 0 HD13 LEU A 52 -0.275 -2.607 0.438 1.00 0.78 H new ATOM 0 HD21 LEU A 52 1.330 -4.698 -1.021 1.00 1.15 H new ATOM 0 HD22 LEU A 52 -0.354 -4.952 -0.505 1.00 1.15 H new ATOM 0 HD23 LEU A 52 0.105 -5.215 -2.204 1.00 1.15 H new ATOM 766 N ILE A 53 -3.588 -0.775 -0.979 1.00 0.50 N ATOM 767 CA ILE A 53 -3.989 0.555 -0.494 1.00 0.56 C ATOM 768 C ILE A 53 -4.811 0.434 0.795 1.00 0.48 C ATOM 769 O ILE A 53 -4.553 1.157 1.756 1.00 0.55 O ATOM 770 CB ILE A 53 -4.748 1.316 -1.600 1.00 0.67 C ATOM 771 CG1 ILE A 53 -3.779 1.637 -2.760 1.00 0.81 C ATOM 772 CG2 ILE A 53 -5.379 2.618 -1.071 1.00 0.80 C ATOM 773 CD1 ILE A 53 -4.529 1.944 -4.053 1.00 0.83 C ATOM 0 H ILE A 53 -3.971 -0.999 -1.897 1.00 0.50 H new ATOM 0 HA ILE A 53 -3.097 1.133 -0.251 1.00 0.56 H new ATOM 0 HB ILE A 53 -5.558 0.678 -1.954 1.00 0.67 H new ATOM 0 HG12 ILE A 53 -3.157 2.490 -2.489 1.00 0.81 H new ATOM 0 HG13 ILE A 53 -3.109 0.792 -2.919 1.00 0.81 H new ATOM 0 HG21 ILE A 53 -5.904 3.123 -1.882 1.00 0.80 H new ATOM 0 HG22 ILE A 53 -6.084 2.383 -0.273 1.00 0.80 H new ATOM 0 HG23 ILE A 53 -4.596 3.270 -0.683 1.00 0.80 H new ATOM 0 HD11 ILE A 53 -3.813 2.165 -4.845 1.00 0.83 H new ATOM 0 HD12 ILE A 53 -5.131 1.081 -4.338 1.00 0.83 H new ATOM 0 HD13 ILE A 53 -5.179 2.806 -3.901 1.00 0.83 H new ATOM 785 N GLU A 54 -5.750 -0.517 0.852 1.00 0.41 N ATOM 786 CA GLU A 54 -6.528 -0.809 2.069 1.00 0.46 C ATOM 787 C GLU A 54 -5.626 -1.241 3.241 1.00 0.43 C ATOM 788 O GLU A 54 -5.727 -0.701 4.345 1.00 0.50 O ATOM 789 CB GLU A 54 -7.588 -1.872 1.742 1.00 0.54 C ATOM 790 CG GLU A 54 -8.539 -2.182 2.907 1.00 0.70 C ATOM 791 CD GLU A 54 -9.607 -3.222 2.536 1.00 0.98 C ATOM 792 OE1 GLU A 54 -9.926 -3.408 1.333 1.00 1.80 O ATOM 793 OE2 GLU A 54 -10.172 -3.856 3.460 1.00 1.81 O ATOM 0 H GLU A 54 -5.995 -1.108 0.057 1.00 0.41 H new ATOM 0 HA GLU A 54 -7.027 0.103 2.397 1.00 0.46 H new ATOM 0 HB2 GLU A 54 -8.174 -1.535 0.887 1.00 0.54 H new ATOM 0 HB3 GLU A 54 -7.086 -2.791 1.442 1.00 0.54 H new ATOM 0 HG2 GLU A 54 -7.961 -2.547 3.756 1.00 0.70 H new ATOM 0 HG3 GLU A 54 -9.028 -1.262 3.227 1.00 0.70 H new ATOM 800 N ALA A 55 -4.691 -2.158 2.986 1.00 0.38 N ATOM 801 CA ALA A 55 -3.733 -2.629 3.985 1.00 0.43 C ATOM 802 C ALA A 55 -2.770 -1.518 4.448 1.00 0.42 C ATOM 803 O ALA A 55 -2.449 -1.439 5.632 1.00 0.45 O ATOM 804 CB ALA A 55 -2.977 -3.826 3.398 1.00 0.56 C ATOM 0 H ALA A 55 -4.577 -2.598 2.073 1.00 0.38 H new ATOM 0 HA ALA A 55 -4.274 -2.935 4.880 1.00 0.43 H new ATOM 0 HB1 ALA A 55 -2.256 -4.194 4.128 1.00 0.56 H new ATOM 0 HB2 ALA A 55 -3.684 -4.619 3.155 1.00 0.56 H new ATOM 0 HB3 ALA A 55 -2.453 -3.517 2.494 1.00 0.56 H new ATOM 810 N HIS A 56 -2.340 -0.632 3.545 1.00 0.49 N ATOM 811 CA HIS A 56 -1.480 0.512 3.855 1.00 0.60 C ATOM 812 C HIS A 56 -2.204 1.546 4.732 1.00 0.60 C ATOM 813 O HIS A 56 -1.676 1.931 5.780 1.00 0.64 O ATOM 814 CB HIS A 56 -0.981 1.129 2.540 1.00 0.70 C ATOM 815 CG HIS A 56 -0.030 2.284 2.730 1.00 0.97 C ATOM 816 ND1 HIS A 56 -0.361 3.616 2.832 1.00 1.38 N ATOM 817 CD2 HIS A 56 1.333 2.207 2.804 1.00 1.86 C ATOM 818 CE1 HIS A 56 0.769 4.325 2.983 1.00 2.18 C ATOM 819 NE2 HIS A 56 1.839 3.511 2.913 1.00 2.49 N ATOM 0 H HIS A 56 -2.586 -0.692 2.557 1.00 0.49 H new ATOM 0 HA HIS A 56 -0.624 0.170 4.436 1.00 0.60 H new ATOM 0 HB2 HIS A 56 -0.486 0.356 1.952 1.00 0.70 H new ATOM 0 HB3 HIS A 56 -1.839 1.469 1.961 1.00 0.70 H new ATOM 0 HD1 HIS A 56 -1.305 4.000 2.799 1.00 1.38 H new ATOM 0 HD2 HIS A 56 1.919 1.300 2.782 1.00 1.86 H new ATOM 0 HE1 HIS A 56 0.813 5.393 3.138 1.00 2.18 H new ATOM 827 N LYS A 57 -3.429 1.952 4.360 1.00 0.63 N ATOM 828 CA LYS A 57 -4.200 2.932 5.143 1.00 0.76 C ATOM 829 C LYS A 57 -4.561 2.396 6.528 1.00 0.74 C ATOM 830 O LYS A 57 -4.411 3.114 7.511 1.00 0.85 O ATOM 831 CB LYS A 57 -5.415 3.464 4.353 1.00 0.86 C ATOM 832 CG LYS A 57 -6.584 2.479 4.209 1.00 0.78 C ATOM 833 CD LYS A 57 -7.846 3.093 3.588 1.00 1.10 C ATOM 834 CE LYS A 57 -7.690 3.463 2.109 1.00 2.17 C ATOM 835 NZ LYS A 57 -8.998 3.872 1.542 1.00 2.09 N ATOM 0 H LYS A 57 -3.906 1.617 3.523 1.00 0.63 H new ATOM 0 HA LYS A 57 -3.558 3.795 5.319 1.00 0.76 H new ATOM 0 HB2 LYS A 57 -5.780 4.367 4.843 1.00 0.86 H new ATOM 0 HB3 LYS A 57 -5.081 3.755 3.357 1.00 0.86 H new ATOM 0 HG2 LYS A 57 -6.263 1.637 3.596 1.00 0.78 H new ATOM 0 HG3 LYS A 57 -6.833 2.080 5.192 1.00 0.78 H new ATOM 0 HD2 LYS A 57 -8.671 2.388 3.691 1.00 1.10 H new ATOM 0 HD3 LYS A 57 -8.118 3.987 4.150 1.00 1.10 H new ATOM 0 HE2 LYS A 57 -6.970 4.275 2.004 1.00 2.17 H new ATOM 0 HE3 LYS A 57 -7.295 2.612 1.554 1.00 2.17 H new ATOM 0 HZ1 LYS A 57 -8.879 4.120 0.539 1.00 2.09 H new ATOM 0 HZ2 LYS A 57 -9.674 3.086 1.626 1.00 2.09 H new ATOM 0 HZ3 LYS A 57 -9.359 4.697 2.062 1.00 2.09 H new ATOM 849 N GLU A 58 -4.949 1.123 6.632 1.00 0.64 N ATOM 850 CA GLU A 58 -5.267 0.491 7.923 1.00 0.72 C ATOM 851 C GLU A 58 -4.010 0.251 8.779 1.00 0.64 C ATOM 852 O GLU A 58 -4.051 0.422 10.004 1.00 0.72 O ATOM 853 CB GLU A 58 -6.093 -0.791 7.705 1.00 0.90 C ATOM 854 CG GLU A 58 -7.497 -0.433 7.184 1.00 1.15 C ATOM 855 CD GLU A 58 -8.460 -1.618 7.022 1.00 1.49 C ATOM 856 OE1 GLU A 58 -8.205 -2.736 7.537 1.00 1.62 O ATOM 857 OE2 GLU A 58 -9.565 -1.400 6.463 1.00 2.82 O ATOM 0 H GLU A 58 -5.053 0.500 5.831 1.00 0.64 H new ATOM 0 HA GLU A 58 -5.883 1.184 8.497 1.00 0.72 H new ATOM 0 HB2 GLU A 58 -5.587 -1.442 6.992 1.00 0.90 H new ATOM 0 HB3 GLU A 58 -6.174 -1.344 8.641 1.00 0.90 H new ATOM 0 HG2 GLU A 58 -7.947 0.288 7.867 1.00 1.15 H new ATOM 0 HG3 GLU A 58 -7.393 0.063 6.219 1.00 1.15 H new ATOM 864 N SER A 59 -2.865 -0.045 8.151 1.00 0.57 N ATOM 865 CA SER A 59 -1.572 -0.122 8.846 1.00 0.63 C ATOM 866 C SER A 59 -1.195 1.222 9.467 1.00 0.69 C ATOM 867 O SER A 59 -0.921 1.270 10.663 1.00 0.82 O ATOM 868 CB SER A 59 -0.440 -0.581 7.921 1.00 0.73 C ATOM 869 OG SER A 59 -0.636 -1.927 7.537 1.00 1.88 O ATOM 0 H SER A 59 -2.808 -0.237 7.151 1.00 0.57 H new ATOM 0 HA SER A 59 -1.697 -0.865 9.633 1.00 0.63 H new ATOM 0 HB2 SER A 59 -0.403 0.055 7.037 1.00 0.73 H new ATOM 0 HB3 SER A 59 0.519 -0.476 8.429 1.00 0.73 H new ATOM 0 HG SER A 59 -1.298 -1.968 6.816 1.00 1.88 H new ATOM 875 N MET A 60 -1.239 2.324 8.706 1.00 0.78 N ATOM 876 CA MET A 60 -0.905 3.652 9.245 1.00 1.00 C ATOM 877 C MET A 60 -2.000 4.226 10.160 1.00 1.07 C ATOM 878 O MET A 60 -1.695 5.033 11.042 1.00 1.21 O ATOM 879 CB MET A 60 -0.547 4.640 8.127 1.00 1.23 C ATOM 880 CG MET A 60 0.603 4.223 7.202 1.00 1.86 C ATOM 881 SD MET A 60 2.003 3.307 7.920 1.00 1.94 S ATOM 882 CE MET A 60 2.839 2.845 6.378 1.00 2.45 C ATOM 0 H MET A 60 -1.501 2.324 7.720 1.00 0.78 H new ATOM 0 HA MET A 60 -0.023 3.509 9.870 1.00 1.00 H new ATOM 0 HB2 MET A 60 -1.435 4.805 7.517 1.00 1.23 H new ATOM 0 HB3 MET A 60 -0.291 5.596 8.583 1.00 1.23 H new ATOM 0 HG2 MET A 60 0.182 3.613 6.403 1.00 1.86 H new ATOM 0 HG3 MET A 60 1.000 5.126 6.738 1.00 1.86 H new ATOM 0 HE1 MET A 60 3.735 2.269 6.608 1.00 2.45 H new ATOM 0 HE2 MET A 60 2.167 2.243 5.766 1.00 2.45 H new ATOM 0 HE3 MET A 60 3.118 3.746 5.831 1.00 2.45 H new ATOM 892 N ARG A 61 -3.256 3.770 10.035 1.00 1.04 N ATOM 893 CA ARG A 61 -4.316 4.025 11.025 1.00 1.18 C ATOM 894 C ARG A 61 -3.969 3.405 12.375 1.00 1.12 C ATOM 895 O ARG A 61 -4.130 4.077 13.393 1.00 1.32 O ATOM 896 CB ARG A 61 -5.666 3.534 10.479 1.00 1.25 C ATOM 897 CG ARG A 61 -6.859 3.821 11.411 1.00 1.47 C ATOM 898 CD ARG A 61 -7.221 2.643 12.323 1.00 1.71 C ATOM 899 NE ARG A 61 -7.785 1.519 11.553 1.00 2.00 N ATOM 900 CZ ARG A 61 -7.351 0.246 11.549 1.00 3.30 C ATOM 901 NH1 ARG A 61 -6.306 -0.156 12.288 1.00 4.27 N ATOM 902 NH2 ARG A 61 -7.986 -0.650 10.783 1.00 4.18 N ATOM 0 H ARG A 61 -3.567 3.211 9.241 1.00 1.04 H new ATOM 0 HA ARG A 61 -4.398 5.098 11.195 1.00 1.18 H new ATOM 0 HB2 ARG A 61 -5.850 4.006 9.514 1.00 1.25 H new ATOM 0 HB3 ARG A 61 -5.606 2.460 10.302 1.00 1.25 H new ATOM 0 HG2 ARG A 61 -6.627 4.689 12.028 1.00 1.47 H new ATOM 0 HG3 ARG A 61 -7.727 4.082 10.806 1.00 1.47 H new ATOM 0 HD2 ARG A 61 -6.332 2.309 12.859 1.00 1.71 H new ATOM 0 HD3 ARG A 61 -7.941 2.970 13.073 1.00 1.71 H new ATOM 0 HE ARG A 61 -8.589 1.729 10.961 1.00 2.00 H new ATOM 0 HH11 ARG A 61 -5.812 0.513 12.879 1.00 4.27 H new ATOM 0 HH12 ARG A 61 -6.006 -1.130 12.259 1.00 4.27 H new ATOM 0 HH21 ARG A 61 -8.784 -0.362 10.216 1.00 4.18 H new ATOM 0 HH22 ARG A 61 -7.672 -1.620 10.766 1.00 4.18 H new ATOM 916 N ALA A 62 -3.413 2.192 12.400 1.00 0.89 N ATOM 917 CA ALA A 62 -2.889 1.605 13.641 1.00 0.89 C ATOM 918 C ALA A 62 -1.685 2.379 14.239 1.00 0.91 C ATOM 919 O ALA A 62 -1.441 2.277 15.448 1.00 1.02 O ATOM 920 CB ALA A 62 -2.574 0.125 13.400 1.00 0.88 C ATOM 0 H ALA A 62 -3.313 1.596 11.578 1.00 0.89 H new ATOM 0 HA ALA A 62 -3.663 1.689 14.404 1.00 0.89 H new ATOM 0 HB1 ALA A 62 -2.184 -0.318 14.317 1.00 0.88 H new ATOM 0 HB2 ALA A 62 -3.484 -0.397 13.103 1.00 0.88 H new ATOM 0 HB3 ALA A 62 -1.829 0.036 12.609 1.00 0.88 H new ATOM 926 N LEU A 63 -0.976 3.207 13.448 1.00 1.01 N ATOM 927 CA LEU A 63 0.079 4.106 13.957 1.00 1.27 C ATOM 928 C LEU A 63 -0.459 5.478 14.403 1.00 1.56 C ATOM 929 O LEU A 63 0.302 6.294 14.919 1.00 1.90 O ATOM 930 CB LEU A 63 1.225 4.280 12.936 1.00 1.42 C ATOM 931 CG LEU A 63 2.274 3.160 12.808 1.00 1.45 C ATOM 932 CD1 LEU A 63 2.890 2.730 14.140 1.00 1.66 C ATOM 933 CD2 LEU A 63 1.728 1.931 12.096 1.00 1.28 C ATOM 0 H LEU A 63 -1.118 3.272 12.440 1.00 1.01 H new ATOM 0 HA LEU A 63 0.478 3.616 14.845 1.00 1.27 H new ATOM 0 HB2 LEU A 63 0.774 4.425 11.954 1.00 1.42 H new ATOM 0 HB3 LEU A 63 1.753 5.201 13.184 1.00 1.42 H new ATOM 0 HG LEU A 63 3.064 3.608 12.205 1.00 1.45 H new ATOM 0 HD11 LEU A 63 3.618 1.938 13.965 1.00 1.66 H new ATOM 0 HD12 LEU A 63 3.385 3.583 14.604 1.00 1.66 H new ATOM 0 HD13 LEU A 63 2.106 2.362 14.802 1.00 1.66 H new ATOM 0 HD21 LEU A 63 2.507 1.171 12.032 1.00 1.28 H new ATOM 0 HD22 LEU A 63 0.880 1.534 12.654 1.00 1.28 H new ATOM 0 HD23 LEU A 63 1.406 2.206 11.092 1.00 1.28 H new