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 110:sc= 0.0734 USER MOD Set 1.2: A 56 HIS : no HD1:sc=-0.00611 X(o=0.13,f=0.057) USER MOD Set 1.3: A 59 SER OG : rot -143:sc= 0.0647 USER MOD Set 1.4: A 60 MET CE :methyl 171:sc= 0 (180deg=-0.0811) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -174:sc=-0.000893 (180deg=-0.0206) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HE2:sc= 0.29 K(o=0.29,f=-3.6!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.992 0.430 7.169 1.00 0.90 N ATOM 432 CA PRO A 31 7.752 0.550 5.924 1.00 0.95 C ATOM 433 C PRO A 31 7.520 -0.599 4.932 1.00 0.84 C ATOM 434 O PRO A 31 7.631 -0.379 3.731 1.00 0.89 O ATOM 435 CB PRO A 31 9.223 0.631 6.342 1.00 1.18 C ATOM 436 CG PRO A 31 9.254 -0.054 7.705 1.00 1.18 C ATOM 437 CD PRO A 31 7.913 0.361 8.296 1.00 1.03 C ATOM 0 HA PRO A 31 7.422 1.435 5.380 1.00 0.95 H new ATOM 0 HB2 PRO A 31 9.871 0.125 5.626 1.00 1.18 H new ATOM 0 HB3 PRO A 31 9.564 1.664 6.406 1.00 1.18 H new ATOM 0 HG2 PRO A 31 9.344 -1.137 7.616 1.00 1.18 H new ATOM 0 HG3 PRO A 31 10.092 0.286 8.314 1.00 1.18 H new ATOM 0 HD2 PRO A 31 7.571 -0.361 9.038 1.00 1.03 H new ATOM 0 HD3 PRO A 31 7.988 1.324 8.800 1.00 1.03 H new ATOM 445 N GLU A 32 7.152 -1.799 5.386 1.00 0.83 N ATOM 446 CA GLU A 32 6.963 -2.971 4.514 1.00 0.83 C ATOM 447 C GLU A 32 5.647 -2.877 3.727 1.00 0.83 C ATOM 448 O GLU A 32 5.602 -3.194 2.531 1.00 0.80 O ATOM 449 CB GLU A 32 7.012 -4.269 5.344 1.00 0.94 C ATOM 450 CG GLU A 32 8.321 -4.381 6.138 1.00 1.73 C ATOM 451 CD GLU A 32 8.387 -5.633 7.015 1.00 2.34 C ATOM 452 OE1 GLU A 32 7.524 -5.812 7.912 1.00 3.10 O ATOM 453 OE2 GLU A 32 9.356 -6.417 6.876 1.00 3.01 O ATOM 0 H GLU A 32 6.975 -1.991 6.372 1.00 0.83 H new ATOM 0 HA GLU A 32 7.778 -2.988 3.791 1.00 0.83 H new ATOM 0 HB2 GLU A 32 6.166 -4.295 6.030 1.00 0.94 H new ATOM 0 HB3 GLU A 32 6.912 -5.129 4.682 1.00 0.94 H new ATOM 0 HG2 GLU A 32 9.161 -4.387 5.443 1.00 1.73 H new ATOM 0 HG3 GLU A 32 8.434 -3.498 6.767 1.00 1.73 H new ATOM 460 N THR A 33 4.579 -2.378 4.365 1.00 0.91 N ATOM 461 CA THR A 33 3.308 -2.122 3.671 1.00 0.90 C ATOM 462 C THR A 33 3.415 -0.895 2.762 1.00 0.91 C ATOM 463 O THR A 33 2.845 -0.895 1.674 1.00 0.89 O ATOM 464 CB THR A 33 2.106 -1.998 4.623 1.00 1.06 C ATOM 465 OG1 THR A 33 2.217 -0.888 5.477 1.00 1.19 O ATOM 466 CG2 THR A 33 1.940 -3.215 5.529 1.00 1.06 C ATOM 0 H THR A 33 4.569 -2.144 5.358 1.00 0.91 H new ATOM 0 HA THR A 33 3.118 -3.001 3.054 1.00 0.90 H new ATOM 0 HB THR A 33 1.248 -1.898 3.958 1.00 1.06 H new ATOM 0 HG1 THR A 33 1.554 -0.212 5.223 1.00 1.19 H new ATOM 0 HG21 THR A 33 1.076 -3.070 6.178 1.00 1.06 H new ATOM 0 HG22 THR A 33 1.790 -4.105 4.918 1.00 1.06 H new ATOM 0 HG23 THR A 33 2.835 -3.340 6.138 1.00 1.06 H new ATOM 474 N LYS A 34 4.230 0.104 3.138 1.00 0.98 N ATOM 475 CA LYS A 34 4.644 1.227 2.275 1.00 1.03 C ATOM 476 C LYS A 34 5.427 0.754 1.041 1.00 0.97 C ATOM 477 O LYS A 34 5.085 1.153 -0.073 1.00 0.95 O ATOM 478 CB LYS A 34 5.407 2.259 3.134 1.00 1.22 C ATOM 479 CG LYS A 34 6.495 3.046 2.385 1.00 1.15 C ATOM 480 CD LYS A 34 7.146 4.091 3.292 1.00 1.95 C ATOM 481 CE LYS A 34 8.450 4.580 2.656 1.00 2.18 C ATOM 482 NZ LYS A 34 9.012 5.714 3.423 1.00 3.55 N ATOM 0 H LYS A 34 4.631 0.156 4.075 1.00 0.98 H new ATOM 0 HA LYS A 34 3.761 1.716 1.863 1.00 1.03 H new ATOM 0 HB2 LYS A 34 4.689 2.966 3.550 1.00 1.22 H new ATOM 0 HB3 LYS A 34 5.868 1.741 3.975 1.00 1.22 H new ATOM 0 HG2 LYS A 34 7.255 2.358 2.015 1.00 1.15 H new ATOM 0 HG3 LYS A 34 6.059 3.537 1.515 1.00 1.15 H new ATOM 0 HD2 LYS A 34 6.467 4.930 3.444 1.00 1.95 H new ATOM 0 HD3 LYS A 34 7.347 3.661 4.273 1.00 1.95 H new ATOM 0 HE2 LYS A 34 9.172 3.764 2.622 1.00 2.18 H new ATOM 0 HE3 LYS A 34 8.266 4.886 1.626 1.00 2.18 H new ATOM 0 HZ1 LYS A 34 9.896 6.031 2.976 1.00 3.55 H new ATOM 0 HZ2 LYS A 34 8.329 6.498 3.434 1.00 3.55 H new ATOM 0 HZ3 LYS A 34 9.207 5.411 4.398 1.00 3.55 H new ATOM 496 N LYS A 35 6.420 -0.129 1.205 1.00 0.97 N ATOM 497 CA LYS A 35 7.198 -0.699 0.090 1.00 0.93 C ATOM 498 C LYS A 35 6.297 -1.462 -0.878 1.00 0.74 C ATOM 499 O LYS A 35 6.434 -1.277 -2.088 1.00 0.71 O ATOM 500 CB LYS A 35 8.346 -1.599 0.601 1.00 1.09 C ATOM 501 CG LYS A 35 9.736 -0.951 0.482 1.00 1.30 C ATOM 502 CD LYS A 35 10.065 0.077 1.578 1.00 1.59 C ATOM 503 CE LYS A 35 11.396 0.805 1.325 1.00 1.75 C ATOM 504 NZ LYS A 35 12.542 -0.103 1.071 1.00 3.28 N ATOM 0 H LYS A 35 6.711 -0.473 2.120 1.00 0.97 H new ATOM 0 HA LYS A 35 7.647 0.133 -0.452 1.00 0.93 H new ATOM 0 HB2 LYS A 35 8.161 -1.852 1.645 1.00 1.09 H new ATOM 0 HB3 LYS A 35 8.341 -2.534 0.040 1.00 1.09 H new ATOM 0 HG2 LYS A 35 10.491 -1.737 0.503 1.00 1.30 H new ATOM 0 HG3 LYS A 35 9.811 -0.462 -0.489 1.00 1.30 H new ATOM 0 HD2 LYS A 35 9.260 0.809 1.638 1.00 1.59 H new ATOM 0 HD3 LYS A 35 10.109 -0.428 2.543 1.00 1.59 H new ATOM 0 HE2 LYS A 35 11.277 1.471 0.470 1.00 1.75 H new ATOM 0 HE3 LYS A 35 11.626 1.431 2.187 1.00 1.75 H new ATOM 0 HZ1 LYS A 35 13.419 0.453 1.011 1.00 3.28 H new ATOM 0 HZ2 LYS A 35 12.620 -0.789 1.848 1.00 3.28 H new ATOM 0 HZ3 LYS A 35 12.391 -0.610 0.175 1.00 3.28 H new ATOM 518 N ALA A 36 5.348 -2.254 -0.367 1.00 0.70 N ATOM 519 CA ALA A 36 4.376 -2.963 -1.204 1.00 0.61 C ATOM 520 C ALA A 36 3.347 -2.026 -1.885 1.00 0.61 C ATOM 521 O ALA A 36 3.045 -2.212 -3.067 1.00 0.57 O ATOM 522 CB ALA A 36 3.721 -4.055 -0.351 1.00 0.65 C ATOM 0 H ALA A 36 5.233 -2.421 0.633 1.00 0.70 H new ATOM 0 HA ALA A 36 4.898 -3.422 -2.043 1.00 0.61 H new ATOM 0 HB1 ALA A 36 2.992 -4.598 -0.952 1.00 0.65 H new ATOM 0 HB2 ALA A 36 4.485 -4.746 0.005 1.00 0.65 H new ATOM 0 HB3 ALA A 36 3.219 -3.598 0.502 1.00 0.65 H new ATOM 528 N ARG A 37 2.862 -0.980 -1.193 1.00 0.76 N ATOM 529 CA ARG A 37 2.017 0.097 -1.756 1.00 0.86 C ATOM 530 C ARG A 37 2.707 0.740 -2.955 1.00 0.86 C ATOM 531 O ARG A 37 2.150 0.735 -4.049 1.00 0.88 O ATOM 532 CB ARG A 37 1.664 1.112 -0.651 1.00 1.03 C ATOM 533 CG ARG A 37 1.030 2.418 -1.153 1.00 1.22 C ATOM 534 CD ARG A 37 -0.330 2.215 -1.818 1.00 1.26 C ATOM 535 NE ARG A 37 -0.722 3.419 -2.558 1.00 2.31 N ATOM 536 CZ ARG A 37 -1.464 4.442 -2.102 1.00 2.78 C ATOM 537 NH1 ARG A 37 -1.939 4.478 -0.846 1.00 3.01 N ATOM 538 NH2 ARG A 37 -1.725 5.456 -2.937 1.00 4.00 N ATOM 0 H ARG A 37 3.050 -0.854 -0.199 1.00 0.76 H new ATOM 0 HA ARG A 37 1.079 -0.319 -2.124 1.00 0.86 H new ATOM 0 HB2 ARG A 37 0.978 0.639 0.052 1.00 1.03 H new ATOM 0 HB3 ARG A 37 2.571 1.355 -0.097 1.00 1.03 H new ATOM 0 HG2 ARG A 37 0.917 3.104 -0.314 1.00 1.22 H new ATOM 0 HG3 ARG A 37 1.707 2.892 -1.864 1.00 1.22 H new ATOM 0 HD2 ARG A 37 -0.287 1.362 -2.495 1.00 1.26 H new ATOM 0 HD3 ARG A 37 -1.081 1.984 -1.062 1.00 1.26 H new ATOM 0 HE ARG A 37 -0.396 3.487 -3.522 1.00 2.31 H new ATOM 0 HH11 ARG A 37 -1.740 3.712 -0.203 1.00 3.01 H new ATOM 0 HH12 ARG A 37 -2.499 5.272 -0.535 1.00 3.01 H new ATOM 0 HH21 ARG A 37 -1.363 5.438 -3.890 1.00 4.00 H new ATOM 0 HH22 ARG A 37 -2.286 6.247 -2.619 1.00 4.00 H new ATOM 552 N ASP A 38 3.932 1.224 -2.770 1.00 0.88 N ATOM 553 CA ASP A 38 4.721 1.840 -3.834 1.00 0.94 C ATOM 554 C ASP A 38 5.037 0.838 -4.950 1.00 0.88 C ATOM 555 O ASP A 38 4.953 1.195 -6.120 1.00 0.89 O ATOM 556 CB ASP A 38 6.012 2.428 -3.244 1.00 1.04 C ATOM 557 CG ASP A 38 5.822 3.747 -2.487 1.00 1.96 C ATOM 558 OD1 ASP A 38 4.749 4.396 -2.585 1.00 3.23 O ATOM 559 OD2 ASP A 38 6.821 4.229 -1.900 1.00 2.65 O ATOM 0 H ASP A 38 4.410 1.200 -1.869 1.00 0.88 H new ATOM 0 HA ASP A 38 4.134 2.643 -4.280 1.00 0.94 H new ATOM 0 HB2 ASP A 38 6.454 1.696 -2.568 1.00 1.04 H new ATOM 0 HB3 ASP A 38 6.726 2.587 -4.052 1.00 1.04 H new ATOM 564 N ALA A 39 5.318 -0.430 -4.627 1.00 0.84 N ATOM 565 CA ALA A 39 5.633 -1.450 -5.621 1.00 0.78 C ATOM 566 C ALA A 39 4.459 -1.708 -6.578 1.00 0.61 C ATOM 567 O ALA A 39 4.664 -1.684 -7.792 1.00 0.79 O ATOM 568 CB ALA A 39 6.084 -2.742 -4.931 1.00 0.81 C ATOM 0 H ALA A 39 5.332 -0.773 -3.667 1.00 0.84 H new ATOM 0 HA ALA A 39 6.455 -1.076 -6.231 1.00 0.78 H new ATOM 0 HB1 ALA A 39 6.316 -3.495 -5.684 1.00 0.81 H new ATOM 0 HB2 ALA A 39 6.972 -2.543 -4.331 1.00 0.81 H new ATOM 0 HB3 ALA A 39 5.285 -3.108 -4.286 1.00 0.81 H new ATOM 574 N CYS A 40 3.239 -1.880 -6.053 1.00 0.43 N ATOM 575 CA CYS A 40 2.036 -2.083 -6.868 1.00 0.34 C ATOM 576 C CYS A 40 1.632 -0.798 -7.621 1.00 0.48 C ATOM 577 O CYS A 40 1.271 -0.857 -8.797 1.00 0.62 O ATOM 578 CB CYS A 40 0.917 -2.619 -5.958 1.00 0.33 C ATOM 579 SG CYS A 40 -0.505 -3.358 -6.819 1.00 0.48 S ATOM 0 H CYS A 40 3.059 -1.882 -5.049 1.00 0.43 H new ATOM 0 HA CYS A 40 2.236 -2.819 -7.647 1.00 0.34 H new ATOM 0 HB2 CYS A 40 1.343 -3.367 -5.289 1.00 0.33 H new ATOM 0 HB3 CYS A 40 0.557 -1.801 -5.334 1.00 0.33 H new ATOM 584 N ILE A 41 1.768 0.382 -7.000 1.00 0.62 N ATOM 585 CA ILE A 41 1.504 1.673 -7.661 1.00 0.88 C ATOM 586 C ILE A 41 2.528 1.969 -8.773 1.00 1.12 C ATOM 587 O ILE A 41 2.166 2.589 -9.776 1.00 1.37 O ATOM 588 CB ILE A 41 1.375 2.794 -6.600 1.00 1.11 C ATOM 589 CG1 ILE A 41 -0.077 2.921 -6.080 1.00 1.09 C ATOM 590 CG2 ILE A 41 1.765 4.187 -7.118 1.00 1.48 C ATOM 591 CD1 ILE A 41 -0.763 1.646 -5.576 1.00 0.87 C ATOM 0 H ILE A 41 2.063 0.471 -6.028 1.00 0.62 H new ATOM 0 HA ILE A 41 0.546 1.622 -8.179 1.00 0.88 H new ATOM 0 HB ILE A 41 2.065 2.490 -5.813 1.00 1.11 H new ATOM 0 HG12 ILE A 41 -0.081 3.648 -5.268 1.00 1.09 H new ATOM 0 HG13 ILE A 41 -0.687 3.336 -6.883 1.00 1.09 H new ATOM 0 HG21 ILE A 41 1.649 4.918 -6.318 1.00 1.48 H new ATOM 0 HG22 ILE A 41 2.803 4.174 -7.450 1.00 1.48 H new ATOM 0 HG23 ILE A 41 1.120 4.458 -7.954 1.00 1.48 H new ATOM 0 HD11 ILE A 41 -1.773 1.884 -5.243 1.00 0.87 H new ATOM 0 HD12 ILE A 41 -0.809 0.915 -6.383 1.00 0.87 H new ATOM 0 HD13 ILE A 41 -0.195 1.232 -4.743 1.00 0.87 H new ATOM 603 N ILE A 42 3.770 1.489 -8.657 1.00 1.12 N ATOM 604 CA ILE A 42 4.753 1.528 -9.756 1.00 1.35 C ATOM 605 C ILE A 42 4.415 0.497 -10.851 1.00 1.35 C ATOM 606 O ILE A 42 4.500 0.824 -12.038 1.00 1.56 O ATOM 607 CB ILE A 42 6.188 1.362 -9.191 1.00 1.45 C ATOM 608 CG1 ILE A 42 6.592 2.648 -8.431 1.00 1.63 C ATOM 609 CG2 ILE A 42 7.226 1.067 -10.294 1.00 1.71 C ATOM 610 CD1 ILE A 42 7.834 2.495 -7.544 1.00 2.37 C ATOM 0 H ILE A 42 4.127 1.062 -7.802 1.00 1.12 H new ATOM 0 HA ILE A 42 4.705 2.503 -10.241 1.00 1.35 H new ATOM 0 HB ILE A 42 6.178 0.506 -8.517 1.00 1.45 H new ATOM 0 HG12 ILE A 42 6.773 3.442 -9.155 1.00 1.63 H new ATOM 0 HG13 ILE A 42 5.754 2.967 -7.811 1.00 1.63 H new ATOM 0 HG21 ILE A 42 8.213 0.960 -9.845 1.00 1.71 H new ATOM 0 HG22 ILE A 42 6.959 0.144 -10.808 1.00 1.71 H new ATOM 0 HG23 ILE A 42 7.240 1.889 -11.010 1.00 1.71 H new ATOM 0 HD11 ILE A 42 8.046 3.442 -7.049 1.00 2.37 H new ATOM 0 HD12 ILE A 42 7.652 1.726 -6.793 1.00 2.37 H new ATOM 0 HD13 ILE A 42 8.687 2.208 -8.159 1.00 2.37 H new ATOM 622 N GLU A 43 4.031 -0.725 -10.468 1.00 1.17 N ATOM 623 CA GLU A 43 3.862 -1.909 -11.333 1.00 1.23 C ATOM 624 C GLU A 43 2.545 -1.927 -12.137 1.00 1.11 C ATOM 625 O GLU A 43 2.572 -2.216 -13.336 1.00 1.41 O ATOM 626 CB GLU A 43 4.010 -3.144 -10.421 1.00 1.32 C ATOM 627 CG GLU A 43 3.688 -4.527 -10.995 1.00 1.70 C ATOM 628 CD GLU A 43 4.530 -4.930 -12.212 1.00 2.43 C ATOM 629 OE1 GLU A 43 5.760 -5.149 -12.076 1.00 3.01 O ATOM 630 OE2 GLU A 43 3.944 -5.122 -13.306 1.00 3.52 O ATOM 0 H GLU A 43 3.816 -0.932 -9.492 1.00 1.17 H new ATOM 0 HA GLU A 43 4.625 -1.897 -12.112 1.00 1.23 H new ATOM 0 HB2 GLU A 43 5.039 -3.167 -10.061 1.00 1.32 H new ATOM 0 HB3 GLU A 43 3.371 -2.991 -9.551 1.00 1.32 H new ATOM 0 HG2 GLU A 43 3.828 -5.272 -10.211 1.00 1.70 H new ATOM 0 HG3 GLU A 43 2.635 -4.553 -11.275 1.00 1.70 H new ATOM 637 N LYS A 44 1.403 -1.597 -11.514 1.00 0.78 N ATOM 638 CA LYS A 44 0.065 -1.530 -12.144 1.00 0.87 C ATOM 639 C LYS A 44 -0.595 -0.156 -12.064 1.00 0.87 C ATOM 640 O LYS A 44 -1.331 0.201 -12.986 1.00 1.15 O ATOM 641 CB LYS A 44 -0.903 -2.534 -11.501 1.00 0.91 C ATOM 642 CG LYS A 44 -0.556 -4.011 -11.728 1.00 1.29 C ATOM 643 CD LYS A 44 -1.714 -4.897 -11.247 1.00 1.60 C ATOM 644 CE LYS A 44 -1.440 -6.375 -11.533 1.00 2.38 C ATOM 645 NZ LYS A 44 -2.562 -7.221 -11.063 1.00 2.98 N ATOM 0 H LYS A 44 1.380 -1.360 -10.522 1.00 0.78 H new ATOM 0 HA LYS A 44 0.251 -1.765 -13.192 1.00 0.87 H new ATOM 0 HB2 LYS A 44 -0.937 -2.346 -10.428 1.00 0.91 H new ATOM 0 HB3 LYS A 44 -1.905 -2.349 -11.889 1.00 0.91 H new ATOM 0 HG2 LYS A 44 -0.364 -4.190 -12.786 1.00 1.29 H new ATOM 0 HG3 LYS A 44 0.357 -4.266 -11.190 1.00 1.29 H new ATOM 0 HD2 LYS A 44 -1.864 -4.753 -10.177 1.00 1.60 H new ATOM 0 HD3 LYS A 44 -2.637 -4.594 -11.742 1.00 1.60 H new ATOM 0 HE2 LYS A 44 -1.292 -6.521 -12.603 1.00 2.38 H new ATOM 0 HE3 LYS A 44 -0.517 -6.680 -11.039 1.00 2.38 H new ATOM 0 HZ1 LYS A 44 -2.354 -8.219 -11.268 1.00 2.98 H new ATOM 0 HZ2 LYS A 44 -2.685 -7.096 -10.038 1.00 2.98 H new ATOM 0 HZ3 LYS A 44 -3.436 -6.942 -11.553 1.00 2.98 H new ATOM 659 N GLY A 45 -0.373 0.587 -10.981 1.00 0.71 N ATOM 660 CA GLY A 45 -1.099 1.829 -10.699 1.00 0.77 C ATOM 661 C GLY A 45 -2.363 1.646 -9.850 1.00 0.68 C ATOM 662 O GLY A 45 -2.805 0.533 -9.563 1.00 0.74 O ATOM 0 H GLY A 45 0.318 0.345 -10.270 1.00 0.71 H new ATOM 0 HA2 GLY A 45 -0.429 2.519 -10.186 1.00 0.77 H new ATOM 0 HA3 GLY A 45 -1.376 2.296 -11.644 1.00 0.77 H new ATOM 666 N GLU A 46 -2.938 2.765 -9.406 1.00 0.85 N ATOM 667 CA GLU A 46 -3.894 2.806 -8.288 1.00 1.00 C ATOM 668 C GLU A 46 -5.229 2.070 -8.529 1.00 0.98 C ATOM 669 O GLU A 46 -5.869 1.651 -7.563 1.00 1.19 O ATOM 670 CB GLU A 46 -4.184 4.271 -7.914 1.00 1.25 C ATOM 671 CG GLU A 46 -3.044 4.913 -7.111 1.00 1.60 C ATOM 672 CD GLU A 46 -3.329 6.380 -6.767 1.00 2.13 C ATOM 673 OE1 GLU A 46 -4.369 6.687 -6.129 1.00 3.25 O ATOM 674 OE2 GLU A 46 -2.532 7.261 -7.187 1.00 2.53 O ATOM 0 H GLU A 46 -2.754 3.681 -9.815 1.00 0.85 H new ATOM 0 HA GLU A 46 -3.407 2.267 -7.476 1.00 1.00 H new ATOM 0 HB2 GLU A 46 -4.352 4.848 -8.824 1.00 1.25 H new ATOM 0 HB3 GLU A 46 -5.104 4.318 -7.332 1.00 1.25 H new ATOM 0 HG2 GLU A 46 -2.889 4.350 -6.191 1.00 1.60 H new ATOM 0 HG3 GLU A 46 -2.119 4.849 -7.684 1.00 1.60 H new ATOM 681 N GLU A 47 -5.678 1.892 -9.777 1.00 0.85 N ATOM 682 CA GLU A 47 -6.998 1.300 -10.076 1.00 0.95 C ATOM 683 C GLU A 47 -7.012 -0.247 -10.041 1.00 0.97 C ATOM 684 O GLU A 47 -8.088 -0.851 -10.086 1.00 1.59 O ATOM 685 CB GLU A 47 -7.547 1.848 -11.409 1.00 1.10 C ATOM 686 CG GLU A 47 -7.717 3.382 -11.472 1.00 2.67 C ATOM 687 CD GLU A 47 -8.793 3.963 -10.534 1.00 4.27 C ATOM 688 OE1 GLU A 47 -9.717 3.228 -10.105 1.00 5.32 O ATOM 689 OE2 GLU A 47 -8.759 5.185 -10.244 1.00 5.21 O ATOM 0 H GLU A 47 -5.144 2.151 -10.607 1.00 0.85 H new ATOM 0 HA GLU A 47 -7.664 1.607 -9.270 1.00 0.95 H new ATOM 0 HB2 GLU A 47 -6.878 1.540 -12.213 1.00 1.10 H new ATOM 0 HB3 GLU A 47 -8.514 1.384 -11.603 1.00 1.10 H new ATOM 0 HG2 GLU A 47 -6.761 3.847 -11.234 1.00 2.67 H new ATOM 0 HG3 GLU A 47 -7.961 3.662 -12.497 1.00 2.67 H new ATOM 696 N HIS A 48 -5.849 -0.902 -9.910 1.00 0.73 N ATOM 697 CA HIS A 48 -5.707 -2.371 -9.823 1.00 0.74 C ATOM 698 C HIS A 48 -4.971 -2.862 -8.552 1.00 0.66 C ATOM 699 O HIS A 48 -4.600 -4.034 -8.462 1.00 0.81 O ATOM 700 CB HIS A 48 -5.068 -2.905 -11.118 1.00 0.94 C ATOM 701 CG HIS A 48 -5.954 -2.805 -12.336 1.00 1.25 C ATOM 702 ND1 HIS A 48 -5.809 -1.926 -13.384 1.00 1.55 N ATOM 703 CD2 HIS A 48 -7.004 -3.626 -12.648 1.00 1.99 C ATOM 704 CE1 HIS A 48 -6.745 -2.211 -14.302 1.00 1.73 C ATOM 705 NE2 HIS A 48 -7.510 -3.238 -13.897 1.00 2.07 N ATOM 0 H HIS A 48 -4.954 -0.415 -9.860 1.00 0.73 H new ATOM 0 HA HIS A 48 -6.709 -2.787 -9.723 1.00 0.74 H new ATOM 0 HB2 HIS A 48 -4.146 -2.355 -11.308 1.00 0.94 H new ATOM 0 HB3 HIS A 48 -4.792 -3.949 -10.969 1.00 0.94 H new ATOM 0 HD2 HIS A 48 -7.378 -4.434 -12.037 1.00 1.99 H new ATOM 0 HE1 HIS A 48 -6.867 -1.687 -15.238 1.00 1.73 H new ATOM 0 HE2 HIS A 48 -8.298 -3.651 -14.396 1.00 2.07 H new ATOM 713 N CYS A 49 -4.775 -1.982 -7.563 1.00 0.58 N ATOM 714 CA CYS A 49 -4.053 -2.255 -6.311 1.00 0.57 C ATOM 715 C CYS A 49 -4.922 -2.049 -5.051 1.00 0.61 C ATOM 716 O CYS A 49 -4.393 -1.769 -3.972 1.00 0.61 O ATOM 717 CB CYS A 49 -2.778 -1.397 -6.284 1.00 0.51 C ATOM 718 SG CYS A 49 -1.568 -1.790 -7.570 1.00 0.42 S ATOM 0 H CYS A 49 -5.127 -1.026 -7.613 1.00 0.58 H new ATOM 0 HA CYS A 49 -3.783 -3.311 -6.290 1.00 0.57 H new ATOM 0 HB2 CYS A 49 -3.061 -0.349 -6.380 1.00 0.51 H new ATOM 0 HB3 CYS A 49 -2.302 -1.511 -5.310 1.00 0.51 H new ATOM 723 N GLY A 50 -6.253 -2.125 -5.170 1.00 0.65 N ATOM 724 CA GLY A 50 -7.198 -1.734 -4.116 1.00 0.64 C ATOM 725 C GLY A 50 -6.976 -2.421 -2.764 1.00 0.55 C ATOM 726 O GLY A 50 -6.930 -1.735 -1.739 1.00 0.51 O ATOM 0 H GLY A 50 -6.712 -2.465 -6.015 1.00 0.65 H new ATOM 0 HA2 GLY A 50 -7.135 -0.655 -3.974 1.00 0.64 H new ATOM 0 HA3 GLY A 50 -8.210 -1.952 -4.456 1.00 0.64 H new ATOM 730 N HIS A 51 -6.756 -3.739 -2.734 1.00 0.63 N ATOM 731 CA HIS A 51 -6.493 -4.461 -1.480 1.00 0.63 C ATOM 732 C HIS A 51 -5.095 -4.175 -0.891 1.00 0.67 C ATOM 733 O HIS A 51 -4.917 -4.239 0.332 1.00 0.67 O ATOM 734 CB HIS A 51 -6.780 -5.960 -1.662 1.00 0.93 C ATOM 735 CG HIS A 51 -8.254 -6.241 -1.819 1.00 1.78 C ATOM 736 ND1 HIS A 51 -9.239 -5.914 -0.914 1.00 2.65 N ATOM 737 CD2 HIS A 51 -8.873 -6.820 -2.894 1.00 2.95 C ATOM 738 CE1 HIS A 51 -10.424 -6.256 -1.433 1.00 3.50 C ATOM 739 NE2 HIS A 51 -10.253 -6.823 -2.641 1.00 3.70 N ATOM 0 H HIS A 51 -6.754 -4.331 -3.565 1.00 0.63 H new ATOM 0 HA HIS A 51 -7.183 -4.079 -0.727 1.00 0.63 H new ATOM 0 HB2 HIS A 51 -6.246 -6.327 -2.539 1.00 0.93 H new ATOM 0 HB3 HIS A 51 -6.396 -6.509 -0.802 1.00 0.93 H new ATOM 0 HD1 HIS A 51 -9.090 -5.483 -0.001 1.00 2.65 H new ATOM 0 HD2 HIS A 51 -8.387 -7.205 -3.778 1.00 2.95 H new ATOM 0 HE1 HIS A 51 -11.378 -6.100 -0.952 1.00 3.50 H new ATOM 747 N LEU A 52 -4.112 -3.783 -1.705 1.00 0.74 N ATOM 748 CA LEU A 52 -2.817 -3.299 -1.219 1.00 0.82 C ATOM 749 C LEU A 52 -2.935 -1.889 -0.601 1.00 0.75 C ATOM 750 O LEU A 52 -2.436 -1.641 0.495 1.00 0.77 O ATOM 751 CB LEU A 52 -1.788 -3.357 -2.371 1.00 1.01 C ATOM 752 CG LEU A 52 -0.361 -3.751 -1.944 1.00 0.81 C ATOM 753 CD1 LEU A 52 0.120 -2.976 -0.718 1.00 0.78 C ATOM 754 CD2 LEU A 52 -0.262 -5.246 -1.634 1.00 1.11 C ATOM 0 H LEU A 52 -4.192 -3.792 -2.722 1.00 0.74 H new ATOM 0 HA LEU A 52 -2.467 -3.947 -0.415 1.00 0.82 H new ATOM 0 HB2 LEU A 52 -2.139 -4.070 -3.117 1.00 1.01 H new ATOM 0 HB3 LEU A 52 -1.751 -2.381 -2.855 1.00 1.01 H new ATOM 0 HG LEU A 52 0.276 -3.501 -2.792 1.00 0.81 H new ATOM 0 HD11 LEU A 52 1.131 -3.293 -0.461 1.00 0.78 H new ATOM 0 HD12 LEU A 52 0.120 -1.909 -0.939 1.00 0.78 H new ATOM 0 HD13 LEU A 52 -0.547 -3.173 0.122 1.00 0.78 H new ATOM 0 HD21 LEU A 52 0.758 -5.489 -1.336 1.00 1.11 H new ATOM 0 HD22 LEU A 52 -0.946 -5.495 -0.823 1.00 1.11 H new ATOM 0 HD23 LEU A 52 -0.527 -5.820 -2.522 1.00 1.11 H new ATOM 766 N ILE A 53 -3.662 -0.981 -1.260 1.00 0.71 N ATOM 767 CA ILE A 53 -3.959 0.376 -0.762 1.00 0.75 C ATOM 768 C ILE A 53 -4.698 0.305 0.588 1.00 0.64 C ATOM 769 O ILE A 53 -4.360 1.032 1.523 1.00 0.73 O ATOM 770 CB ILE A 53 -4.763 1.149 -1.832 1.00 0.82 C ATOM 771 CG1 ILE A 53 -3.882 1.392 -3.080 1.00 1.03 C ATOM 772 CG2 ILE A 53 -5.296 2.501 -1.323 1.00 0.96 C ATOM 773 CD1 ILE A 53 -4.715 1.787 -4.298 1.00 0.96 C ATOM 0 H ILE A 53 -4.072 -1.168 -2.175 1.00 0.71 H new ATOM 0 HA ILE A 53 -3.030 0.918 -0.583 1.00 0.75 H new ATOM 0 HB ILE A 53 -5.624 0.529 -2.082 1.00 0.82 H new ATOM 0 HG12 ILE A 53 -3.158 2.178 -2.865 1.00 1.03 H new ATOM 0 HG13 ILE A 53 -3.315 0.489 -3.305 1.00 1.03 H new ATOM 0 HG21 ILE A 53 -5.852 2.996 -2.119 1.00 0.96 H new ATOM 0 HG22 ILE A 53 -5.954 2.335 -0.470 1.00 0.96 H new ATOM 0 HG23 ILE A 53 -4.460 3.130 -1.019 1.00 0.96 H new ATOM 0 HD11 ILE A 53 -4.057 1.948 -5.152 1.00 0.96 H new ATOM 0 HD12 ILE A 53 -5.422 0.990 -4.530 1.00 0.96 H new ATOM 0 HD13 ILE A 53 -5.262 2.705 -4.083 1.00 0.96 H new ATOM 785 N GLU A 54 -5.657 -0.617 0.697 1.00 0.51 N ATOM 786 CA GLU A 54 -6.416 -0.988 1.904 1.00 0.55 C ATOM 787 C GLU A 54 -5.501 -1.490 3.044 1.00 0.52 C ATOM 788 O GLU A 54 -5.548 -0.986 4.173 1.00 0.56 O ATOM 789 CB GLU A 54 -7.416 -2.059 1.434 1.00 0.69 C ATOM 790 CG GLU A 54 -8.324 -2.740 2.452 1.00 1.04 C ATOM 791 CD GLU A 54 -9.059 -3.888 1.739 1.00 1.54 C ATOM 792 OE1 GLU A 54 -10.132 -3.666 1.122 1.00 2.42 O ATOM 793 OE2 GLU A 54 -8.525 -5.021 1.691 1.00 2.45 O ATOM 0 H GLU A 54 -5.948 -1.166 -0.112 1.00 0.51 H new ATOM 0 HA GLU A 54 -6.927 -0.128 2.337 1.00 0.55 H new ATOM 0 HB2 GLU A 54 -8.057 -1.599 0.682 1.00 0.69 H new ATOM 0 HB3 GLU A 54 -6.845 -2.840 0.932 1.00 0.69 H new ATOM 0 HG2 GLU A 54 -7.739 -3.123 3.288 1.00 1.04 H new ATOM 0 HG3 GLU A 54 -9.039 -2.027 2.863 1.00 1.04 H new ATOM 800 N ALA A 55 -4.604 -2.431 2.729 1.00 0.53 N ATOM 801 CA ALA A 55 -3.644 -2.983 3.687 1.00 0.60 C ATOM 802 C ALA A 55 -2.686 -1.912 4.236 1.00 0.65 C ATOM 803 O ALA A 55 -2.505 -1.817 5.452 1.00 0.65 O ATOM 804 CB ALA A 55 -2.874 -4.126 3.014 1.00 0.71 C ATOM 0 H ALA A 55 -4.525 -2.833 1.795 1.00 0.53 H new ATOM 0 HA ALA A 55 -4.192 -3.366 4.547 1.00 0.60 H new ATOM 0 HB1 ALA A 55 -2.156 -4.545 3.719 1.00 0.71 H new ATOM 0 HB2 ALA A 55 -3.573 -4.902 2.704 1.00 0.71 H new ATOM 0 HB3 ALA A 55 -2.345 -3.744 2.141 1.00 0.71 H new ATOM 810 N HIS A 56 -2.115 -1.076 3.360 1.00 0.79 N ATOM 811 CA HIS A 56 -1.239 0.039 3.738 1.00 0.91 C ATOM 812 C HIS A 56 -1.975 1.093 4.572 1.00 0.89 C ATOM 813 O HIS A 56 -1.450 1.517 5.602 1.00 0.93 O ATOM 814 CB HIS A 56 -0.619 0.647 2.470 1.00 1.02 C ATOM 815 CG HIS A 56 0.106 1.962 2.675 1.00 1.10 C ATOM 816 ND1 HIS A 56 -0.344 3.197 2.266 1.00 1.31 N ATOM 817 CD2 HIS A 56 1.325 2.165 3.267 1.00 1.85 C ATOM 818 CE1 HIS A 56 0.580 4.117 2.588 1.00 2.04 C ATOM 819 NE2 HIS A 56 1.633 3.535 3.188 1.00 2.44 N ATOM 0 H HIS A 56 -2.251 -1.157 2.352 1.00 0.79 H new ATOM 0 HA HIS A 56 -0.442 -0.344 4.375 1.00 0.91 H new ATOM 0 HB2 HIS A 56 0.080 -0.073 2.045 1.00 1.02 H new ATOM 0 HB3 HIS A 56 -1.409 0.796 1.734 1.00 1.02 H new ATOM 0 HD2 HIS A 56 1.944 1.403 3.717 1.00 1.85 H new ATOM 0 HE1 HIS A 56 0.490 5.175 2.392 1.00 2.04 H new ATOM 0 HE2 HIS A 56 2.482 3.994 3.518 1.00 2.44 H new ATOM 827 N LYS A 57 -3.200 1.490 4.193 1.00 0.88 N ATOM 828 CA LYS A 57 -3.918 2.548 4.918 1.00 0.99 C ATOM 829 C LYS A 57 -4.333 2.123 6.323 1.00 0.88 C ATOM 830 O LYS A 57 -4.168 2.907 7.253 1.00 1.04 O ATOM 831 CB LYS A 57 -5.071 3.126 4.087 1.00 1.10 C ATOM 832 CG LYS A 57 -6.323 2.245 4.002 1.00 0.91 C ATOM 833 CD LYS A 57 -7.363 2.883 3.082 1.00 1.34 C ATOM 834 CE LYS A 57 -8.724 2.200 3.228 1.00 1.98 C ATOM 835 NZ LYS A 57 -9.689 2.771 2.266 1.00 1.94 N ATOM 0 H LYS A 57 -3.708 1.100 3.399 1.00 0.88 H new ATOM 0 HA LYS A 57 -3.214 3.366 5.068 1.00 0.99 H new ATOM 0 HB2 LYS A 57 -5.353 4.090 4.509 1.00 1.10 H new ATOM 0 HB3 LYS A 57 -4.710 3.314 3.076 1.00 1.10 H new ATOM 0 HG2 LYS A 57 -6.055 1.257 3.628 1.00 0.91 H new ATOM 0 HG3 LYS A 57 -6.745 2.106 4.997 1.00 0.91 H new ATOM 0 HD2 LYS A 57 -7.458 3.943 3.317 1.00 1.34 H new ATOM 0 HD3 LYS A 57 -7.028 2.814 2.047 1.00 1.34 H new ATOM 0 HE2 LYS A 57 -8.621 1.128 3.058 1.00 1.98 H new ATOM 0 HE3 LYS A 57 -9.095 2.327 4.245 1.00 1.98 H new ATOM 0 HZ1 LYS A 57 -10.609 2.299 2.375 1.00 1.94 H new ATOM 0 HZ2 LYS A 57 -9.799 3.789 2.447 1.00 1.94 H new ATOM 0 HZ3 LYS A 57 -9.339 2.628 1.297 1.00 1.94 H new ATOM 849 N GLU A 58 -4.777 0.879 6.512 1.00 0.67 N ATOM 850 CA GLU A 58 -5.049 0.376 7.873 1.00 0.70 C ATOM 851 C GLU A 58 -3.759 0.166 8.692 1.00 0.66 C ATOM 852 O GLU A 58 -3.695 0.555 9.867 1.00 0.87 O ATOM 853 CB GLU A 58 -5.904 -0.900 7.821 1.00 0.80 C ATOM 854 CG GLU A 58 -7.349 -0.578 7.402 1.00 1.03 C ATOM 855 CD GLU A 58 -8.303 -1.773 7.593 1.00 1.42 C ATOM 856 OE1 GLU A 58 -8.198 -2.472 8.632 1.00 2.25 O ATOM 857 OE2 GLU A 58 -9.232 -1.988 6.776 1.00 2.30 O ATOM 0 H GLU A 58 -4.955 0.209 5.763 1.00 0.67 H new ATOM 0 HA GLU A 58 -5.619 1.145 8.395 1.00 0.70 H new ATOM 0 HB2 GLU A 58 -5.466 -1.607 7.116 1.00 0.80 H new ATOM 0 HB3 GLU A 58 -5.904 -1.382 8.798 1.00 0.80 H new ATOM 0 HG2 GLU A 58 -7.712 0.268 7.985 1.00 1.03 H new ATOM 0 HG3 GLU A 58 -7.360 -0.273 6.356 1.00 1.03 H new ATOM 864 N SER A 59 -2.702 -0.353 8.054 1.00 0.62 N ATOM 865 CA SER A 59 -1.379 -0.558 8.667 1.00 0.83 C ATOM 866 C SER A 59 -0.710 0.739 9.120 1.00 1.11 C ATOM 867 O SER A 59 0.004 0.752 10.120 1.00 1.44 O ATOM 868 CB SER A 59 -0.465 -1.242 7.653 1.00 1.13 C ATOM 869 OG SER A 59 0.790 -1.561 8.212 1.00 1.38 O ATOM 0 H SER A 59 -2.741 -0.648 7.079 1.00 0.62 H new ATOM 0 HA SER A 59 -1.535 -1.170 9.555 1.00 0.83 H new ATOM 0 HB2 SER A 59 -0.943 -2.152 7.289 1.00 1.13 H new ATOM 0 HB3 SER A 59 -0.324 -0.589 6.792 1.00 1.13 H new ATOM 0 HG SER A 59 1.490 -1.437 7.537 1.00 1.38 H new ATOM 875 N MET A 60 -0.940 1.843 8.405 1.00 1.16 N ATOM 876 CA MET A 60 -0.472 3.173 8.791 1.00 1.52 C ATOM 877 C MET A 60 -1.477 3.932 9.682 1.00 1.57 C ATOM 878 O MET A 60 -1.058 4.783 10.468 1.00 1.82 O ATOM 879 CB MET A 60 -0.049 3.950 7.539 1.00 1.91 C ATOM 880 CG MET A 60 1.144 4.872 7.809 1.00 1.75 C ATOM 881 SD MET A 60 2.729 4.021 8.082 1.00 2.05 S ATOM 882 CE MET A 60 3.091 3.436 6.402 1.00 2.28 C ATOM 0 H MET A 60 -1.464 1.836 7.530 1.00 1.16 H new ATOM 0 HA MET A 60 0.406 3.061 9.426 1.00 1.52 H new ATOM 0 HB2 MET A 60 0.208 3.247 6.747 1.00 1.91 H new ATOM 0 HB3 MET A 60 -0.890 4.542 7.179 1.00 1.91 H new ATOM 0 HG2 MET A 60 1.255 5.553 6.965 1.00 1.75 H new ATOM 0 HG3 MET A 60 0.921 5.482 8.684 1.00 1.75 H new ATOM 0 HE1 MET A 60 4.104 3.034 6.367 1.00 2.28 H new ATOM 0 HE2 MET A 60 2.381 2.656 6.128 1.00 2.28 H new ATOM 0 HE3 MET A 60 3.006 4.267 5.701 1.00 2.28 H new ATOM 892 N ARG A 61 -2.781 3.588 9.677 1.00 1.42 N ATOM 893 CA ARG A 61 -3.719 4.035 10.732 1.00 1.61 C ATOM 894 C ARG A 61 -3.332 3.471 12.102 1.00 1.54 C ATOM 895 O ARG A 61 -3.481 4.169 13.106 1.00 1.77 O ATOM 896 CB ARG A 61 -5.160 3.643 10.357 1.00 1.58 C ATOM 897 CG ARG A 61 -6.191 4.115 11.397 1.00 1.92 C ATOM 898 CD ARG A 61 -7.626 3.756 10.997 1.00 2.59 C ATOM 899 NE ARG A 61 -8.536 3.824 12.153 1.00 3.04 N ATOM 900 CZ ARG A 61 -9.096 4.934 12.668 1.00 5.02 C ATOM 901 NH1 ARG A 61 -8.910 6.143 12.118 1.00 6.50 N ATOM 902 NH2 ARG A 61 -9.859 4.832 13.765 1.00 6.00 N ATOM 0 H ARG A 61 -3.209 3.005 8.958 1.00 1.42 H new ATOM 0 HA ARG A 61 -3.661 5.121 10.804 1.00 1.61 H new ATOM 0 HB2 ARG A 61 -5.408 4.070 9.385 1.00 1.58 H new ATOM 0 HB3 ARG A 61 -5.223 2.560 10.254 1.00 1.58 H new ATOM 0 HG2 ARG A 61 -5.962 3.665 12.363 1.00 1.92 H new ATOM 0 HG3 ARG A 61 -6.110 5.195 11.521 1.00 1.92 H new ATOM 0 HD2 ARG A 61 -7.971 4.438 10.219 1.00 2.59 H new ATOM 0 HD3 ARG A 61 -7.647 2.752 10.573 1.00 2.59 H new ATOM 0 HE ARG A 61 -8.765 2.941 12.609 1.00 3.04 H new ATOM 0 HH11 ARG A 61 -8.330 6.240 11.285 1.00 6.50 H new ATOM 0 HH12 ARG A 61 -9.349 6.965 12.533 1.00 6.50 H new ATOM 0 HH21 ARG A 61 -10.009 3.921 14.199 1.00 6.00 H new ATOM 0 HH22 ARG A 61 -10.290 5.665 14.166 1.00 6.00 H new ATOM 916 N ALA A 62 -2.712 2.290 12.150 1.00 1.28 N ATOM 917 CA ALA A 62 -2.089 1.785 13.381 1.00 1.27 C ATOM 918 C ALA A 62 -0.970 2.706 13.942 1.00 1.37 C ATOM 919 O ALA A 62 -0.636 2.591 15.126 1.00 1.44 O ATOM 920 CB ALA A 62 -1.598 0.354 13.137 1.00 1.17 C ATOM 0 H ALA A 62 -2.627 1.663 11.350 1.00 1.28 H new ATOM 0 HA ALA A 62 -2.848 1.782 14.164 1.00 1.27 H new ATOM 0 HB1 ALA A 62 -1.133 -0.031 14.045 1.00 1.17 H new ATOM 0 HB2 ALA A 62 -2.443 -0.279 12.865 1.00 1.17 H new ATOM 0 HB3 ALA A 62 -0.868 0.353 12.327 1.00 1.17 H new ATOM 926 N LEU A 63 -0.440 3.649 13.140 1.00 1.47 N ATOM 927 CA LEU A 63 0.492 4.705 13.579 1.00 1.70 C ATOM 928 C LEU A 63 -0.177 6.089 13.723 1.00 2.14 C ATOM 929 O LEU A 63 0.442 7.024 14.228 1.00 2.47 O ATOM 930 CB LEU A 63 1.702 4.785 12.629 1.00 1.74 C ATOM 931 CG LEU A 63 2.735 3.644 12.662 1.00 1.58 C ATOM 932 CD1 LEU A 63 3.219 3.292 14.069 1.00 1.62 C ATOM 933 CD2 LEU A 63 2.225 2.385 11.978 1.00 1.36 C ATOM 0 H LEU A 63 -0.654 3.699 12.144 1.00 1.47 H new ATOM 0 HA LEU A 63 0.831 4.423 14.576 1.00 1.70 H new ATOM 0 HB2 LEU A 63 1.320 4.858 11.611 1.00 1.74 H new ATOM 0 HB3 LEU A 63 2.229 5.716 12.840 1.00 1.74 H new ATOM 0 HG LEU A 63 3.587 4.036 12.107 1.00 1.58 H new ATOM 0 HD11 LEU A 63 3.944 2.480 14.012 1.00 1.62 H new ATOM 0 HD12 LEU A 63 3.687 4.166 14.522 1.00 1.62 H new ATOM 0 HD13 LEU A 63 2.371 2.979 14.678 1.00 1.62 H new ATOM 0 HD21 LEU A 63 2.989 1.609 12.027 1.00 1.36 H new ATOM 0 HD22 LEU A 63 1.322 2.038 12.481 1.00 1.36 H new ATOM 0 HD23 LEU A 63 1.998 2.604 10.935 1.00 1.36 H new