USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=3 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 X(o=0,f=0) USER MOD Set 1.3: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 151:sc= 1.29 (180deg=1.17) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= -0.0175 X(o=-0.017,f=-0.041) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.895 0.459 7.063 1.00 0.90 N ATOM 432 CA PRO A 31 7.141 1.002 5.725 1.00 1.13 C ATOM 433 C PRO A 31 7.182 -0.056 4.611 1.00 0.87 C ATOM 434 O PRO A 31 7.007 0.313 3.452 1.00 1.03 O ATOM 435 CB PRO A 31 8.465 1.766 5.827 1.00 1.47 C ATOM 436 CG PRO A 31 9.196 1.079 6.974 1.00 1.18 C ATOM 437 CD PRO A 31 8.045 0.745 7.918 1.00 0.86 C ATOM 0 HA PRO A 31 6.311 1.645 5.432 1.00 1.13 H new ATOM 0 HB2 PRO A 31 9.033 1.707 4.899 1.00 1.47 H new ATOM 0 HB3 PRO A 31 8.301 2.824 6.034 1.00 1.47 H new ATOM 0 HG2 PRO A 31 9.727 0.186 6.644 1.00 1.18 H new ATOM 0 HG3 PRO A 31 9.932 1.734 7.441 1.00 1.18 H new ATOM 0 HD2 PRO A 31 8.290 -0.114 8.543 1.00 0.86 H new ATOM 0 HD3 PRO A 31 7.835 1.578 8.588 1.00 0.86 H new ATOM 445 N GLU A 32 7.314 -1.358 4.910 1.00 0.59 N ATOM 446 CA GLU A 32 7.175 -2.424 3.901 1.00 0.56 C ATOM 447 C GLU A 32 5.839 -2.345 3.140 1.00 0.51 C ATOM 448 O GLU A 32 5.808 -2.652 1.950 1.00 0.49 O ATOM 449 CB GLU A 32 7.390 -3.831 4.503 1.00 0.68 C ATOM 450 CG GLU A 32 6.254 -4.357 5.403 1.00 2.07 C ATOM 451 CD GLU A 32 6.536 -5.778 5.917 1.00 2.60 C ATOM 452 OE1 GLU A 32 6.752 -6.708 5.104 1.00 3.52 O ATOM 453 OE2 GLU A 32 6.536 -6.003 7.156 1.00 3.09 O ATOM 0 H GLU A 32 7.518 -1.701 5.849 1.00 0.59 H new ATOM 0 HA GLU A 32 7.970 -2.253 3.175 1.00 0.56 H new ATOM 0 HB2 GLU A 32 7.536 -4.537 3.685 1.00 0.68 H new ATOM 0 HB3 GLU A 32 8.312 -3.820 5.084 1.00 0.68 H new ATOM 0 HG2 GLU A 32 6.123 -3.685 6.251 1.00 2.07 H new ATOM 0 HG3 GLU A 32 5.318 -4.353 4.845 1.00 2.07 H new ATOM 460 N THR A 33 4.769 -1.861 3.792 1.00 0.54 N ATOM 461 CA THR A 33 3.439 -1.662 3.188 1.00 0.56 C ATOM 462 C THR A 33 3.427 -0.489 2.203 1.00 0.62 C ATOM 463 O THR A 33 2.942 -0.622 1.082 1.00 0.58 O ATOM 464 CB THR A 33 2.353 -1.438 4.257 1.00 0.68 C ATOM 465 OG1 THR A 33 2.604 -0.267 5.005 1.00 0.74 O ATOM 466 CG2 THR A 33 2.223 -2.600 5.240 1.00 0.69 C ATOM 0 H THR A 33 4.804 -1.591 4.775 1.00 0.54 H new ATOM 0 HA THR A 33 3.215 -2.579 2.644 1.00 0.56 H new ATOM 0 HB THR A 33 1.422 -1.348 3.698 1.00 0.68 H new ATOM 0 HG1 THR A 33 1.898 -0.149 5.675 1.00 0.74 H new ATOM 0 HG21 THR A 33 1.441 -2.377 5.966 1.00 0.69 H new ATOM 0 HG22 THR A 33 1.965 -3.509 4.697 1.00 0.69 H new ATOM 0 HG23 THR A 33 3.170 -2.744 5.760 1.00 0.69 H new ATOM 474 N LYS A 34 4.042 0.642 2.567 1.00 0.78 N ATOM 475 CA LYS A 34 4.278 1.804 1.693 1.00 0.91 C ATOM 476 C LYS A 34 5.171 1.427 0.503 1.00 0.81 C ATOM 477 O LYS A 34 4.857 1.772 -0.633 1.00 0.79 O ATOM 478 CB LYS A 34 4.843 2.950 2.564 1.00 1.15 C ATOM 479 CG LYS A 34 5.762 3.958 1.857 1.00 1.40 C ATOM 480 CD LYS A 34 5.068 4.843 0.811 1.00 2.87 C ATOM 481 CE LYS A 34 6.147 5.644 0.071 1.00 3.28 C ATOM 482 NZ LYS A 34 5.603 6.372 -1.099 1.00 4.30 N ATOM 0 H LYS A 34 4.403 0.781 3.511 1.00 0.78 H new ATOM 0 HA LYS A 34 3.348 2.151 1.242 1.00 0.91 H new ATOM 0 HB2 LYS A 34 4.004 3.497 2.995 1.00 1.15 H new ATOM 0 HB3 LYS A 34 5.395 2.508 3.393 1.00 1.15 H new ATOM 0 HG2 LYS A 34 6.219 4.601 2.609 1.00 1.40 H new ATOM 0 HG3 LYS A 34 6.570 3.412 1.371 1.00 1.40 H new ATOM 0 HD2 LYS A 34 4.501 4.230 0.110 1.00 2.87 H new ATOM 0 HD3 LYS A 34 4.358 5.516 1.292 1.00 2.87 H new ATOM 0 HE2 LYS A 34 6.604 6.356 0.759 1.00 3.28 H new ATOM 0 HE3 LYS A 34 6.936 4.968 -0.259 1.00 3.28 H new ATOM 0 HZ1 LYS A 34 6.166 7.230 -1.267 1.00 4.30 H new ATOM 0 HZ2 LYS A 34 5.646 5.760 -1.939 1.00 4.30 H new ATOM 0 HZ3 LYS A 34 4.615 6.637 -0.914 1.00 4.30 H new ATOM 496 N LYS A 35 6.246 0.668 0.731 1.00 0.79 N ATOM 497 CA LYS A 35 7.136 0.157 -0.328 1.00 0.76 C ATOM 498 C LYS A 35 6.416 -0.835 -1.251 1.00 0.57 C ATOM 499 O LYS A 35 6.645 -0.812 -2.460 1.00 0.53 O ATOM 500 CB LYS A 35 8.398 -0.448 0.319 1.00 0.89 C ATOM 501 CG LYS A 35 9.548 0.554 0.537 1.00 1.26 C ATOM 502 CD LYS A 35 9.163 1.892 1.194 1.00 1.54 C ATOM 503 CE LYS A 35 10.423 2.719 1.452 1.00 1.97 C ATOM 504 NZ LYS A 35 10.086 4.104 1.837 1.00 3.66 N ATOM 0 H LYS A 35 6.531 0.384 1.668 1.00 0.79 H new ATOM 0 HA LYS A 35 7.440 0.985 -0.969 1.00 0.76 H new ATOM 0 HB2 LYS A 35 8.125 -0.883 1.280 1.00 0.89 H new ATOM 0 HB3 LYS A 35 8.758 -1.263 -0.309 1.00 0.89 H new ATOM 0 HG2 LYS A 35 10.309 0.075 1.154 1.00 1.26 H new ATOM 0 HG3 LYS A 35 10.007 0.765 -0.429 1.00 1.26 H new ATOM 0 HD2 LYS A 35 8.480 2.443 0.547 1.00 1.54 H new ATOM 0 HD3 LYS A 35 8.637 1.710 2.131 1.00 1.54 H new ATOM 0 HE2 LYS A 35 11.011 2.253 2.242 1.00 1.97 H new ATOM 0 HE3 LYS A 35 11.044 2.729 0.556 1.00 1.97 H new ATOM 0 HZ1 LYS A 35 10.961 4.640 2.005 1.00 3.66 H new ATOM 0 HZ2 LYS A 35 9.545 4.555 1.072 1.00 3.66 H new ATOM 0 HZ3 LYS A 35 9.514 4.093 2.705 1.00 3.66 H new ATOM 518 N ALA A 36 5.487 -1.626 -0.718 1.00 0.54 N ATOM 519 CA ALA A 36 4.622 -2.499 -1.514 1.00 0.48 C ATOM 520 C ALA A 36 3.552 -1.712 -2.299 1.00 0.47 C ATOM 521 O ALA A 36 3.238 -2.076 -3.432 1.00 0.46 O ATOM 522 CB ALA A 36 4.026 -3.576 -0.599 1.00 0.47 C ATOM 0 H ALA A 36 5.311 -1.681 0.285 1.00 0.54 H new ATOM 0 HA ALA A 36 5.220 -2.990 -2.282 1.00 0.48 H new ATOM 0 HB1 ALA A 36 3.380 -4.232 -1.182 1.00 0.47 H new ATOM 0 HB2 ALA A 36 4.831 -4.161 -0.154 1.00 0.47 H new ATOM 0 HB3 ALA A 36 3.443 -3.101 0.190 1.00 0.47 H new ATOM 528 N ARG A 37 3.051 -0.584 -1.767 1.00 0.54 N ATOM 529 CA ARG A 37 2.193 0.359 -2.508 1.00 0.59 C ATOM 530 C ARG A 37 2.959 0.984 -3.679 1.00 0.57 C ATOM 531 O ARG A 37 2.474 0.931 -4.804 1.00 0.58 O ATOM 532 CB ARG A 37 1.621 1.410 -1.544 1.00 0.77 C ATOM 533 CG ARG A 37 0.424 2.156 -2.154 1.00 0.98 C ATOM 534 CD ARG A 37 -0.095 3.248 -1.212 1.00 1.18 C ATOM 535 NE ARG A 37 0.879 4.341 -1.071 1.00 1.83 N ATOM 536 CZ ARG A 37 0.615 5.578 -0.615 1.00 2.30 C ATOM 537 NH1 ARG A 37 -0.614 5.929 -0.205 1.00 2.77 N ATOM 538 NH2 ARG A 37 1.606 6.479 -0.572 1.00 3.18 N ATOM 0 H ARG A 37 3.231 -0.298 -0.804 1.00 0.54 H new ATOM 0 HA ARG A 37 1.350 -0.178 -2.943 1.00 0.59 H new ATOM 0 HB2 ARG A 37 1.312 0.924 -0.619 1.00 0.77 H new ATOM 0 HB3 ARG A 37 2.400 2.126 -1.283 1.00 0.77 H new ATOM 0 HG2 ARG A 37 0.718 2.603 -3.104 1.00 0.98 H new ATOM 0 HG3 ARG A 37 -0.377 1.448 -2.369 1.00 0.98 H new ATOM 0 HD2 ARG A 37 -1.036 3.644 -1.594 1.00 1.18 H new ATOM 0 HD3 ARG A 37 -0.305 2.817 -0.233 1.00 1.18 H new ATOM 0 HE ARG A 37 1.842 4.143 -1.344 1.00 1.83 H new ATOM 0 HH11 ARG A 37 -1.375 5.250 -0.235 1.00 2.77 H new ATOM 0 HH12 ARG A 37 -0.787 6.874 0.137 1.00 2.77 H new ATOM 0 HH21 ARG A 37 2.543 6.222 -0.882 1.00 3.18 H new ATOM 0 HH22 ARG A 37 1.423 7.422 -0.229 1.00 3.18 H new ATOM 552 N ASP A 38 4.183 1.464 -3.446 1.00 0.57 N ATOM 553 CA ASP A 38 5.083 1.992 -4.480 1.00 0.63 C ATOM 554 C ASP A 38 5.313 0.957 -5.589 1.00 0.56 C ATOM 555 O ASP A 38 5.203 1.292 -6.768 1.00 0.61 O ATOM 556 CB ASP A 38 6.462 2.371 -3.902 1.00 0.73 C ATOM 557 CG ASP A 38 6.535 3.673 -3.109 1.00 1.56 C ATOM 558 OD1 ASP A 38 5.502 4.343 -2.903 1.00 2.22 O ATOM 559 OD2 ASP A 38 7.660 4.053 -2.697 1.00 2.55 O ATOM 0 H ASP A 38 4.588 1.498 -2.510 1.00 0.57 H new ATOM 0 HA ASP A 38 4.597 2.881 -4.881 1.00 0.63 H new ATOM 0 HB2 ASP A 38 6.796 1.559 -3.256 1.00 0.73 H new ATOM 0 HB3 ASP A 38 7.172 2.434 -4.727 1.00 0.73 H new ATOM 564 N ALA A 39 5.597 -0.297 -5.213 1.00 0.50 N ATOM 565 CA ALA A 39 5.800 -1.399 -6.146 1.00 0.51 C ATOM 566 C ALA A 39 4.526 -1.705 -6.950 1.00 0.49 C ATOM 567 O ALA A 39 4.582 -1.740 -8.176 1.00 0.67 O ATOM 568 CB ALA A 39 6.308 -2.621 -5.373 1.00 0.54 C ATOM 0 H ALA A 39 5.692 -0.572 -4.236 1.00 0.50 H new ATOM 0 HA ALA A 39 6.553 -1.114 -6.881 1.00 0.51 H new ATOM 0 HB1 ALA A 39 6.462 -3.450 -6.064 1.00 0.54 H new ATOM 0 HB2 ALA A 39 7.251 -2.376 -4.884 1.00 0.54 H new ATOM 0 HB3 ALA A 39 5.573 -2.907 -4.621 1.00 0.54 H new ATOM 574 N CYS A 40 3.368 -1.840 -6.298 1.00 0.35 N ATOM 575 CA CYS A 40 2.102 -2.124 -6.977 1.00 0.30 C ATOM 576 C CYS A 40 1.704 -0.988 -7.944 1.00 0.29 C ATOM 577 O CYS A 40 1.321 -1.252 -9.083 1.00 0.33 O ATOM 578 CB CYS A 40 1.032 -2.414 -5.911 1.00 0.30 C ATOM 579 SG CYS A 40 -0.518 -3.138 -6.523 1.00 0.38 S ATOM 0 H CYS A 40 3.282 -1.755 -5.285 1.00 0.35 H new ATOM 0 HA CYS A 40 2.208 -3.006 -7.608 1.00 0.30 H new ATOM 0 HB2 CYS A 40 1.459 -3.089 -5.170 1.00 0.30 H new ATOM 0 HB3 CYS A 40 0.797 -1.482 -5.396 1.00 0.30 H new ATOM 584 N ILE A 41 1.882 0.280 -7.553 1.00 0.35 N ATOM 585 CA ILE A 41 1.676 1.427 -8.458 1.00 0.46 C ATOM 586 C ILE A 41 2.724 1.471 -9.593 1.00 0.57 C ATOM 587 O ILE A 41 2.375 1.850 -10.715 1.00 0.67 O ATOM 588 CB ILE A 41 1.557 2.748 -7.652 1.00 0.63 C ATOM 589 CG1 ILE A 41 0.124 2.959 -7.105 1.00 0.69 C ATOM 590 CG2 ILE A 41 1.831 3.996 -8.513 1.00 0.88 C ATOM 591 CD1 ILE A 41 -0.441 1.906 -6.151 1.00 0.62 C ATOM 0 H ILE A 41 2.170 0.543 -6.610 1.00 0.35 H new ATOM 0 HA ILE A 41 0.723 1.296 -8.970 1.00 0.46 H new ATOM 0 HB ILE A 41 2.294 2.643 -6.856 1.00 0.63 H new ATOM 0 HG12 ILE A 41 0.100 3.921 -6.593 1.00 0.69 H new ATOM 0 HG13 ILE A 41 -0.551 3.035 -7.957 1.00 0.69 H new ATOM 0 HG21 ILE A 41 1.734 4.891 -7.898 1.00 0.88 H new ATOM 0 HG22 ILE A 41 2.841 3.943 -8.920 1.00 0.88 H new ATOM 0 HG23 ILE A 41 1.112 4.038 -9.331 1.00 0.88 H new ATOM 0 HD11 ILE A 41 -1.451 2.189 -5.853 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.469 0.938 -6.652 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.193 1.839 -5.267 1.00 0.62 H new ATOM 603 N ILE A 42 3.969 1.026 -9.362 1.00 0.62 N ATOM 604 CA ILE A 42 4.993 0.902 -10.428 1.00 0.80 C ATOM 605 C ILE A 42 4.715 -0.268 -11.390 1.00 0.86 C ATOM 606 O ILE A 42 5.072 -0.186 -12.568 1.00 1.13 O ATOM 607 CB ILE A 42 6.414 0.826 -9.808 1.00 0.94 C ATOM 608 CG1 ILE A 42 6.855 2.248 -9.402 1.00 1.03 C ATOM 609 CG2 ILE A 42 7.474 0.224 -10.753 1.00 1.12 C ATOM 610 CD1 ILE A 42 8.022 2.281 -8.405 1.00 1.83 C ATOM 0 H ILE A 42 4.299 0.742 -8.440 1.00 0.62 H new ATOM 0 HA ILE A 42 4.938 1.802 -11.040 1.00 0.80 H new ATOM 0 HB ILE A 42 6.348 0.160 -8.948 1.00 0.94 H new ATOM 0 HG12 ILE A 42 7.141 2.798 -10.298 1.00 1.03 H new ATOM 0 HG13 ILE A 42 6.004 2.770 -8.966 1.00 1.03 H new ATOM 0 HG21 ILE A 42 8.441 0.204 -10.250 1.00 1.12 H new ATOM 0 HG22 ILE A 42 7.185 -0.791 -11.024 1.00 1.12 H new ATOM 0 HG23 ILE A 42 7.547 0.833 -11.654 1.00 1.12 H new ATOM 0 HD11 ILE A 42 8.271 3.316 -8.171 1.00 1.83 H new ATOM 0 HD12 ILE A 42 7.735 1.761 -7.491 1.00 1.83 H new ATOM 0 HD13 ILE A 42 8.890 1.789 -8.844 1.00 1.83 H new ATOM 622 N GLU A 43 4.092 -1.353 -10.934 1.00 0.74 N ATOM 623 CA GLU A 43 3.866 -2.558 -11.745 1.00 0.87 C ATOM 624 C GLU A 43 2.480 -2.623 -12.405 1.00 0.82 C ATOM 625 O GLU A 43 2.375 -3.170 -13.508 1.00 1.07 O ATOM 626 CB GLU A 43 4.138 -3.814 -10.906 1.00 1.06 C ATOM 627 CG GLU A 43 5.611 -3.934 -10.482 1.00 1.69 C ATOM 628 CD GLU A 43 6.127 -5.371 -10.582 1.00 2.20 C ATOM 629 OE1 GLU A 43 5.817 -6.204 -9.694 1.00 2.72 O ATOM 630 OE2 GLU A 43 6.878 -5.676 -11.544 1.00 3.10 O ATOM 0 H GLU A 43 3.725 -1.426 -9.985 1.00 0.74 H new ATOM 0 HA GLU A 43 4.573 -2.507 -12.573 1.00 0.87 H new ATOM 0 HB2 GLU A 43 3.508 -3.796 -10.017 1.00 1.06 H new ATOM 0 HB3 GLU A 43 3.855 -4.697 -11.479 1.00 1.06 H new ATOM 0 HG2 GLU A 43 6.222 -3.286 -11.110 1.00 1.69 H new ATOM 0 HG3 GLU A 43 5.722 -3.581 -9.457 1.00 1.69 H new ATOM 637 N LYS A 44 1.443 -2.061 -11.767 1.00 0.61 N ATOM 638 CA LYS A 44 0.027 -2.176 -12.173 1.00 0.65 C ATOM 639 C LYS A 44 -0.733 -0.843 -12.260 1.00 0.62 C ATOM 640 O LYS A 44 -1.648 -0.708 -13.076 1.00 0.85 O ATOM 641 CB LYS A 44 -0.728 -3.080 -11.181 1.00 0.78 C ATOM 642 CG LYS A 44 -0.033 -4.370 -10.725 1.00 1.11 C ATOM 643 CD LYS A 44 -1.033 -5.214 -9.920 1.00 1.15 C ATOM 644 CE LYS A 44 -0.330 -6.405 -9.269 1.00 1.77 C ATOM 645 NZ LYS A 44 -1.298 -7.349 -8.671 1.00 2.28 N ATOM 0 H LYS A 44 1.566 -1.495 -10.927 1.00 0.61 H new ATOM 0 HA LYS A 44 0.058 -2.594 -13.179 1.00 0.65 H new ATOM 0 HB2 LYS A 44 -0.955 -2.489 -10.294 1.00 0.78 H new ATOM 0 HB3 LYS A 44 -1.681 -3.354 -11.634 1.00 0.78 H new ATOM 0 HG2 LYS A 44 0.325 -4.931 -11.588 1.00 1.11 H new ATOM 0 HG3 LYS A 44 0.838 -4.134 -10.115 1.00 1.11 H new ATOM 0 HD2 LYS A 44 -1.502 -4.598 -9.153 1.00 1.15 H new ATOM 0 HD3 LYS A 44 -1.829 -5.568 -10.575 1.00 1.15 H new ATOM 0 HE2 LYS A 44 0.272 -6.924 -10.014 1.00 1.77 H new ATOM 0 HE3 LYS A 44 0.354 -6.048 -8.499 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 -0.786 -8.144 -8.239 1.00 2.28 H new ATOM 0 HZ2 LYS A 44 -1.856 -6.859 -7.942 1.00 2.28 H new ATOM 0 HZ3 LYS A 44 -1.935 -7.709 -9.411 1.00 2.28 H new ATOM 659 N GLY A 45 -0.383 0.127 -11.413 1.00 0.56 N ATOM 660 CA GLY A 45 -1.136 1.378 -11.223 1.00 0.64 C ATOM 661 C GLY A 45 -2.280 1.266 -10.201 1.00 0.73 C ATOM 662 O GLY A 45 -2.716 0.172 -9.839 1.00 0.87 O ATOM 0 H GLY A 45 0.449 0.068 -10.825 1.00 0.56 H new ATOM 0 HA2 GLY A 45 -0.448 2.159 -10.900 1.00 0.64 H new ATOM 0 HA3 GLY A 45 -1.548 1.692 -12.182 1.00 0.64 H new ATOM 666 N GLU A 46 -2.770 2.409 -9.713 1.00 0.85 N ATOM 667 CA GLU A 46 -3.709 2.499 -8.575 1.00 1.03 C ATOM 668 C GLU A 46 -5.034 1.747 -8.812 1.00 1.06 C ATOM 669 O GLU A 46 -5.596 1.169 -7.879 1.00 1.29 O ATOM 670 CB GLU A 46 -4.025 3.970 -8.258 1.00 1.24 C ATOM 671 CG GLU A 46 -2.795 4.766 -7.810 1.00 1.40 C ATOM 672 CD GLU A 46 -3.129 6.241 -7.594 1.00 1.97 C ATOM 673 OE1 GLU A 46 -3.847 6.580 -6.623 1.00 2.78 O ATOM 674 OE2 GLU A 46 -2.692 7.094 -8.400 1.00 2.85 O ATOM 0 H GLU A 46 -2.524 3.320 -10.101 1.00 0.85 H new ATOM 0 HA GLU A 46 -3.206 2.021 -7.735 1.00 1.03 H new ATOM 0 HB2 GLU A 46 -4.454 4.442 -9.142 1.00 1.24 H new ATOM 0 HB3 GLU A 46 -4.782 4.012 -7.475 1.00 1.24 H new ATOM 0 HG2 GLU A 46 -2.403 4.342 -6.886 1.00 1.40 H new ATOM 0 HG3 GLU A 46 -2.009 4.676 -8.560 1.00 1.40 H new ATOM 681 N GLU A 47 -5.488 1.696 -10.068 1.00 0.94 N ATOM 682 CA GLU A 47 -6.658 0.942 -10.554 1.00 1.12 C ATOM 683 C GLU A 47 -6.654 -0.563 -10.209 1.00 1.02 C ATOM 684 O GLU A 47 -7.700 -1.217 -10.275 1.00 1.58 O ATOM 685 CB GLU A 47 -6.756 1.120 -12.084 1.00 1.49 C ATOM 686 CG GLU A 47 -5.538 0.573 -12.857 1.00 2.60 C ATOM 687 CD GLU A 47 -5.734 0.620 -14.379 1.00 3.70 C ATOM 688 OE1 GLU A 47 -6.725 0.044 -14.896 1.00 4.30 O ATOM 689 OE2 GLU A 47 -4.895 1.252 -15.072 1.00 4.61 O ATOM 0 H GLU A 47 -5.025 2.208 -10.819 1.00 0.94 H new ATOM 0 HA GLU A 47 -7.524 1.353 -10.036 1.00 1.12 H new ATOM 0 HB2 GLU A 47 -7.656 0.619 -12.441 1.00 1.49 H new ATOM 0 HB3 GLU A 47 -6.871 2.180 -12.310 1.00 1.49 H new ATOM 0 HG2 GLU A 47 -4.654 1.152 -12.590 1.00 2.60 H new ATOM 0 HG3 GLU A 47 -5.350 -0.456 -12.550 1.00 2.60 H new ATOM 696 N HIS A 48 -5.494 -1.117 -9.845 1.00 0.79 N ATOM 697 CA HIS A 48 -5.255 -2.537 -9.578 1.00 0.78 C ATOM 698 C HIS A 48 -4.669 -2.803 -8.174 1.00 0.61 C ATOM 699 O HIS A 48 -4.160 -3.897 -7.928 1.00 0.84 O ATOM 700 CB HIS A 48 -4.326 -3.074 -10.678 1.00 0.93 C ATOM 701 CG HIS A 48 -4.915 -3.199 -12.061 1.00 1.29 C ATOM 702 ND1 HIS A 48 -6.246 -3.156 -12.419 1.00 2.17 N ATOM 703 CD2 HIS A 48 -4.209 -3.492 -13.197 1.00 2.56 C ATOM 704 CE1 HIS A 48 -6.338 -3.429 -13.729 1.00 2.15 C ATOM 705 NE2 HIS A 48 -5.119 -3.661 -14.247 1.00 2.37 N ATOM 0 H HIS A 48 -4.651 -0.556 -9.722 1.00 0.79 H new ATOM 0 HA HIS A 48 -6.212 -3.059 -9.591 1.00 0.78 H new ATOM 0 HB2 HIS A 48 -3.455 -2.421 -10.737 1.00 0.93 H new ATOM 0 HB3 HIS A 48 -3.967 -4.056 -10.371 1.00 0.93 H new ATOM 0 HD2 HIS A 48 -3.135 -3.578 -13.270 1.00 2.56 H new ATOM 0 HE1 HIS A 48 -7.261 -3.458 -14.289 1.00 2.15 H new ATOM 0 HE2 HIS A 48 -4.901 -3.910 -15.212 1.00 2.37 H new ATOM 713 N CYS A 49 -4.690 -1.828 -7.256 1.00 0.47 N ATOM 714 CA CYS A 49 -3.975 -1.911 -5.967 1.00 0.43 C ATOM 715 C CYS A 49 -4.845 -1.604 -4.728 1.00 0.43 C ATOM 716 O CYS A 49 -4.311 -1.342 -3.649 1.00 0.41 O ATOM 717 CB CYS A 49 -2.712 -1.040 -6.054 1.00 0.42 C ATOM 718 SG CYS A 49 -1.542 -1.575 -7.337 1.00 0.38 S ATOM 0 H CYS A 49 -5.203 -0.956 -7.383 1.00 0.47 H new ATOM 0 HA CYS A 49 -3.690 -2.951 -5.806 1.00 0.43 H new ATOM 0 HB2 CYS A 49 -3.006 -0.009 -6.250 1.00 0.42 H new ATOM 0 HB3 CYS A 49 -2.207 -1.050 -5.088 1.00 0.42 H new ATOM 723 N GLY A 50 -6.177 -1.651 -4.852 1.00 0.48 N ATOM 724 CA GLY A 50 -7.125 -1.289 -3.785 1.00 0.47 C ATOM 725 C GLY A 50 -6.970 -2.074 -2.473 1.00 0.40 C ATOM 726 O GLY A 50 -7.179 -1.516 -1.394 1.00 0.44 O ATOM 0 H GLY A 50 -6.637 -1.947 -5.713 1.00 0.48 H new ATOM 0 HA2 GLY A 50 -7.014 -0.227 -3.568 1.00 0.47 H new ATOM 0 HA3 GLY A 50 -8.139 -1.434 -4.158 1.00 0.47 H new ATOM 730 N HIS A 51 -6.553 -3.342 -2.519 1.00 0.41 N ATOM 731 CA HIS A 51 -6.323 -4.147 -1.309 1.00 0.45 C ATOM 732 C HIS A 51 -4.971 -3.849 -0.638 1.00 0.41 C ATOM 733 O HIS A 51 -4.877 -3.926 0.592 1.00 0.45 O ATOM 734 CB HIS A 51 -6.482 -5.636 -1.641 1.00 0.69 C ATOM 735 CG HIS A 51 -7.818 -6.000 -2.243 1.00 1.66 C ATOM 736 ND1 HIS A 51 -8.019 -6.958 -3.206 1.00 2.80 N ATOM 737 CD2 HIS A 51 -9.041 -5.446 -1.967 1.00 3.09 C ATOM 738 CE1 HIS A 51 -9.328 -6.995 -3.503 1.00 3.57 C ATOM 739 NE2 HIS A 51 -9.993 -6.065 -2.792 1.00 3.77 N ATOM 0 H HIS A 51 -6.365 -3.840 -3.389 1.00 0.41 H new ATOM 0 HA HIS A 51 -7.078 -3.867 -0.574 1.00 0.45 H new ATOM 0 HB2 HIS A 51 -5.693 -5.928 -2.334 1.00 0.69 H new ATOM 0 HB3 HIS A 51 -6.337 -6.217 -0.730 1.00 0.69 H new ATOM 0 HD2 HIS A 51 -9.238 -4.670 -1.242 1.00 3.09 H new ATOM 0 HE1 HIS A 51 -9.782 -7.673 -4.210 1.00 3.57 H new ATOM 0 HE2 HIS A 51 -10.989 -5.853 -2.843 1.00 3.77 H new ATOM 747 N LEU A 52 -3.957 -3.442 -1.414 1.00 0.46 N ATOM 748 CA LEU A 52 -2.680 -2.925 -0.911 1.00 0.50 C ATOM 749 C LEU A 52 -2.881 -1.558 -0.231 1.00 0.46 C ATOM 750 O LEU A 52 -2.374 -1.307 0.860 1.00 0.49 O ATOM 751 CB LEU A 52 -1.679 -2.834 -2.092 1.00 0.65 C ATOM 752 CG LEU A 52 -0.211 -3.144 -1.746 1.00 0.56 C ATOM 753 CD1 LEU A 52 0.293 -2.329 -0.558 1.00 0.75 C ATOM 754 CD2 LEU A 52 -0.003 -4.631 -1.452 1.00 0.99 C ATOM 0 H LEU A 52 -4.005 -3.464 -2.433 1.00 0.46 H new ATOM 0 HA LEU A 52 -2.275 -3.600 -0.157 1.00 0.50 H new ATOM 0 HB2 LEU A 52 -2.003 -3.522 -2.873 1.00 0.65 H new ATOM 0 HB3 LEU A 52 -1.730 -1.829 -2.512 1.00 0.65 H new ATOM 0 HG LEU A 52 0.365 -2.864 -2.628 1.00 0.56 H new ATOM 0 HD11 LEU A 52 1.333 -2.586 -0.356 1.00 0.75 H new ATOM 0 HD12 LEU A 52 0.220 -1.266 -0.789 1.00 0.75 H new ATOM 0 HD13 LEU A 52 -0.313 -2.552 0.320 1.00 0.75 H new ATOM 0 HD21 LEU A 52 1.045 -4.811 -1.212 1.00 0.99 H new ATOM 0 HD22 LEU A 52 -0.625 -4.925 -0.606 1.00 0.99 H new ATOM 0 HD23 LEU A 52 -0.281 -5.217 -2.328 1.00 0.99 H new ATOM 766 N ILE A 53 -3.689 -0.692 -0.848 1.00 0.46 N ATOM 767 CA ILE A 53 -4.098 0.610 -0.301 1.00 0.52 C ATOM 768 C ILE A 53 -4.886 0.432 1.004 1.00 0.46 C ATOM 769 O ILE A 53 -4.628 1.146 1.973 1.00 0.53 O ATOM 770 CB ILE A 53 -4.887 1.371 -1.384 1.00 0.61 C ATOM 771 CG1 ILE A 53 -3.898 1.825 -2.481 1.00 0.73 C ATOM 772 CG2 ILE A 53 -5.676 2.567 -0.823 1.00 0.75 C ATOM 773 CD1 ILE A 53 -4.614 2.135 -3.791 1.00 0.78 C ATOM 0 H ILE A 53 -4.089 -0.880 -1.767 1.00 0.46 H new ATOM 0 HA ILE A 53 -3.223 1.204 -0.038 1.00 0.52 H new ATOM 0 HB ILE A 53 -5.634 0.696 -1.802 1.00 0.61 H new ATOM 0 HG12 ILE A 53 -3.359 2.710 -2.142 1.00 0.73 H new ATOM 0 HG13 ILE A 53 -3.156 1.044 -2.648 1.00 0.73 H new ATOM 0 HG21 ILE A 53 -6.211 3.063 -1.633 1.00 0.75 H new ATOM 0 HG22 ILE A 53 -6.390 2.215 -0.079 1.00 0.75 H new ATOM 0 HG23 ILE A 53 -4.987 3.272 -0.359 1.00 0.75 H new ATOM 0 HD11 ILE A 53 -3.886 2.451 -4.538 1.00 0.78 H new ATOM 0 HD12 ILE A 53 -5.131 1.242 -4.143 1.00 0.78 H new ATOM 0 HD13 ILE A 53 -5.338 2.934 -3.630 1.00 0.78 H new ATOM 785 N GLU A 54 -5.783 -0.559 1.065 1.00 0.40 N ATOM 786 CA GLU A 54 -6.486 -0.931 2.309 1.00 0.45 C ATOM 787 C GLU A 54 -5.501 -1.376 3.414 1.00 0.41 C ATOM 788 O GLU A 54 -5.574 -0.913 4.555 1.00 0.47 O ATOM 789 CB GLU A 54 -7.532 -2.029 2.038 1.00 0.55 C ATOM 790 CG GLU A 54 -8.489 -2.204 3.225 1.00 0.70 C ATOM 791 CD GLU A 54 -9.376 -3.442 3.068 1.00 1.01 C ATOM 792 OE1 GLU A 54 -10.490 -3.349 2.493 1.00 1.85 O ATOM 793 OE2 GLU A 54 -8.976 -4.523 3.564 1.00 2.21 O ATOM 0 H GLU A 54 -6.045 -1.127 0.259 1.00 0.40 H new ATOM 0 HA GLU A 54 -7.002 -0.041 2.670 1.00 0.45 H new ATOM 0 HB2 GLU A 54 -8.103 -1.776 1.144 1.00 0.55 H new ATOM 0 HB3 GLU A 54 -7.025 -2.973 1.836 1.00 0.55 H new ATOM 0 HG2 GLU A 54 -7.913 -2.285 4.147 1.00 0.70 H new ATOM 0 HG3 GLU A 54 -9.117 -1.318 3.319 1.00 0.70 H new ATOM 800 N ALA A 55 -4.537 -2.231 3.066 1.00 0.36 N ATOM 801 CA ALA A 55 -3.529 -2.732 4.003 1.00 0.39 C ATOM 802 C ALA A 55 -2.622 -1.608 4.551 1.00 0.43 C ATOM 803 O ALA A 55 -2.372 -1.552 5.762 1.00 0.46 O ATOM 804 CB ALA A 55 -2.719 -3.825 3.297 1.00 0.47 C ATOM 0 H ALA A 55 -4.433 -2.598 2.120 1.00 0.36 H new ATOM 0 HA ALA A 55 -4.030 -3.150 4.876 1.00 0.39 H new ATOM 0 HB1 ALA A 55 -1.961 -4.213 3.977 1.00 0.47 H new ATOM 0 HB2 ALA A 55 -3.385 -4.634 2.996 1.00 0.47 H new ATOM 0 HB3 ALA A 55 -2.234 -3.406 2.415 1.00 0.47 H new ATOM 810 N HIS A 56 -2.181 -0.691 3.681 1.00 0.49 N ATOM 811 CA HIS A 56 -1.413 0.505 4.040 1.00 0.57 C ATOM 812 C HIS A 56 -2.203 1.422 4.983 1.00 0.58 C ATOM 813 O HIS A 56 -1.687 1.807 6.033 1.00 0.62 O ATOM 814 CB HIS A 56 -1.002 1.244 2.750 1.00 0.63 C ATOM 815 CG HIS A 56 -0.373 2.605 2.972 1.00 0.96 C ATOM 816 ND1 HIS A 56 -0.894 3.816 2.567 1.00 1.30 N ATOM 817 CD2 HIS A 56 0.811 2.874 3.609 1.00 1.83 C ATOM 818 CE1 HIS A 56 -0.043 4.784 2.947 1.00 2.11 C ATOM 819 NE2 HIS A 56 1.017 4.262 3.587 1.00 2.51 N ATOM 0 H HIS A 56 -2.354 -0.764 2.679 1.00 0.49 H new ATOM 0 HA HIS A 56 -0.517 0.202 4.582 1.00 0.57 H new ATOM 0 HB2 HIS A 56 -0.299 0.620 2.198 1.00 0.63 H new ATOM 0 HB3 HIS A 56 -1.883 1.365 2.120 1.00 0.63 H new ATOM 0 HD2 HIS A 56 1.472 2.143 4.052 1.00 1.83 H new ATOM 0 HE1 HIS A 56 -0.191 5.838 2.763 1.00 2.11 H new ATOM 0 HE2 HIS A 56 1.810 4.771 3.977 1.00 2.51 H new ATOM 827 N LYS A 57 -3.469 1.738 4.673 1.00 0.58 N ATOM 828 CA LYS A 57 -4.250 2.663 5.510 1.00 0.67 C ATOM 829 C LYS A 57 -4.624 2.082 6.869 1.00 0.62 C ATOM 830 O LYS A 57 -4.595 2.811 7.852 1.00 0.69 O ATOM 831 CB LYS A 57 -5.445 3.236 4.743 1.00 0.77 C ATOM 832 CG LYS A 57 -6.590 2.247 4.493 1.00 0.71 C ATOM 833 CD LYS A 57 -7.746 2.860 3.692 1.00 1.05 C ATOM 834 CE LYS A 57 -7.269 3.428 2.350 1.00 2.22 C ATOM 835 NZ LYS A 57 -8.395 3.964 1.559 1.00 2.31 N ATOM 0 H LYS A 57 -3.969 1.374 3.862 1.00 0.58 H new ATOM 0 HA LYS A 57 -3.596 3.502 5.745 1.00 0.67 H new ATOM 0 HB2 LYS A 57 -5.837 4.090 5.296 1.00 0.77 H new ATOM 0 HB3 LYS A 57 -5.094 3.612 3.782 1.00 0.77 H new ATOM 0 HG2 LYS A 57 -6.204 1.380 3.957 1.00 0.71 H new ATOM 0 HG3 LYS A 57 -6.968 1.888 5.450 1.00 0.71 H new ATOM 0 HD2 LYS A 57 -8.509 2.101 3.515 1.00 1.05 H new ATOM 0 HD3 LYS A 57 -8.214 3.652 4.277 1.00 1.05 H new ATOM 0 HE2 LYS A 57 -6.539 4.218 2.527 1.00 2.22 H new ATOM 0 HE3 LYS A 57 -6.763 2.647 1.782 1.00 2.22 H new ATOM 0 HZ1 LYS A 57 -8.038 4.340 0.658 1.00 2.31 H new ATOM 0 HZ2 LYS A 57 -9.079 3.204 1.370 1.00 2.31 H new ATOM 0 HZ3 LYS A 57 -8.862 4.726 2.091 1.00 2.31 H new ATOM 849 N GLU A 58 -4.884 0.779 6.961 1.00 0.56 N ATOM 850 CA GLU A 58 -5.065 0.110 8.265 1.00 0.63 C ATOM 851 C GLU A 58 -3.750 0.021 9.068 1.00 0.61 C ATOM 852 O GLU A 58 -3.754 0.208 10.292 1.00 0.71 O ATOM 853 CB GLU A 58 -5.713 -1.271 8.083 1.00 0.76 C ATOM 854 CG GLU A 58 -7.184 -1.133 7.650 1.00 0.90 C ATOM 855 CD GLU A 58 -7.937 -2.468 7.547 1.00 1.16 C ATOM 856 OE1 GLU A 58 -7.366 -3.555 7.824 1.00 2.19 O ATOM 857 OE2 GLU A 58 -9.145 -2.447 7.214 1.00 1.89 O ATOM 0 H GLU A 58 -4.975 0.160 6.155 1.00 0.56 H new ATOM 0 HA GLU A 58 -5.743 0.727 8.855 1.00 0.63 H new ATOM 0 HB2 GLU A 58 -5.161 -1.841 7.335 1.00 0.76 H new ATOM 0 HB3 GLU A 58 -5.655 -1.831 9.017 1.00 0.76 H new ATOM 0 HG2 GLU A 58 -7.702 -0.490 8.362 1.00 0.90 H new ATOM 0 HG3 GLU A 58 -7.221 -0.632 6.683 1.00 0.90 H new ATOM 864 N SER A 59 -2.605 -0.167 8.396 1.00 0.57 N ATOM 865 CA SER A 59 -1.287 -0.063 9.040 1.00 0.65 C ATOM 866 C SER A 59 -1.069 1.340 9.625 1.00 0.70 C ATOM 867 O SER A 59 -0.825 1.472 10.820 1.00 0.83 O ATOM 868 CB SER A 59 -0.168 -0.453 8.067 1.00 0.75 C ATOM 869 OG SER A 59 1.059 -0.582 8.759 1.00 1.64 O ATOM 0 H SER A 59 -2.565 -0.393 7.402 1.00 0.57 H new ATOM 0 HA SER A 59 -1.258 -0.769 9.870 1.00 0.65 H new ATOM 0 HB2 SER A 59 -0.416 -1.393 7.574 1.00 0.75 H new ATOM 0 HB3 SER A 59 -0.076 0.302 7.286 1.00 0.75 H new ATOM 0 HG SER A 59 1.766 -0.833 8.128 1.00 1.64 H new ATOM 875 N MET A 60 -1.271 2.408 8.847 1.00 0.75 N ATOM 876 CA MET A 60 -1.069 3.786 9.324 1.00 0.93 C ATOM 877 C MET A 60 -2.214 4.300 10.227 1.00 0.98 C ATOM 878 O MET A 60 -2.001 5.227 11.012 1.00 1.16 O ATOM 879 CB MET A 60 -0.752 4.718 8.140 1.00 1.13 C ATOM 880 CG MET A 60 0.702 4.616 7.645 1.00 1.58 C ATOM 881 SD MET A 60 1.282 2.983 7.096 1.00 2.31 S ATOM 882 CE MET A 60 2.970 3.370 6.561 1.00 2.21 C ATOM 0 H MET A 60 -1.577 2.347 7.876 1.00 0.75 H new ATOM 0 HA MET A 60 -0.200 3.784 9.982 1.00 0.93 H new ATOM 0 HB2 MET A 60 -1.425 4.484 7.315 1.00 1.13 H new ATOM 0 HB3 MET A 60 -0.955 5.748 8.435 1.00 1.13 H new ATOM 0 HG2 MET A 60 0.826 5.314 6.817 1.00 1.58 H new ATOM 0 HG3 MET A 60 1.357 4.954 8.448 1.00 1.58 H new ATOM 0 HE1 MET A 60 3.453 2.463 6.197 1.00 2.21 H new ATOM 0 HE2 MET A 60 2.938 4.110 5.761 1.00 2.21 H new ATOM 0 HE3 MET A 60 3.536 3.770 7.402 1.00 2.21 H new ATOM 892 N ARG A 61 -3.396 3.661 10.232 1.00 0.91 N ATOM 893 CA ARG A 61 -4.421 3.836 11.283 1.00 1.02 C ATOM 894 C ARG A 61 -3.975 3.229 12.611 1.00 1.00 C ATOM 895 O ARG A 61 -4.253 3.818 13.654 1.00 1.12 O ATOM 896 CB ARG A 61 -5.756 3.248 10.798 1.00 1.03 C ATOM 897 CG ARG A 61 -6.912 3.352 11.813 1.00 1.17 C ATOM 898 CD ARG A 61 -7.072 2.107 12.699 1.00 1.75 C ATOM 899 NE ARG A 61 -7.556 0.952 11.924 1.00 2.11 N ATOM 900 CZ ARG A 61 -7.073 -0.303 11.970 1.00 3.54 C ATOM 901 NH1 ARG A 61 -6.039 -0.642 12.755 1.00 4.56 N ATOM 902 NH2 ARG A 61 -7.649 -1.245 11.210 1.00 4.41 N ATOM 0 H ARG A 61 -3.672 3.003 9.503 1.00 0.91 H new ATOM 0 HA ARG A 61 -4.560 4.901 11.469 1.00 1.02 H new ATOM 0 HB2 ARG A 61 -6.050 3.757 9.880 1.00 1.03 H new ATOM 0 HB3 ARG A 61 -5.605 2.198 10.546 1.00 1.03 H new ATOM 0 HG2 ARG A 61 -6.747 4.221 12.450 1.00 1.17 H new ATOM 0 HG3 ARG A 61 -7.843 3.525 11.273 1.00 1.17 H new ATOM 0 HD2 ARG A 61 -6.115 1.862 13.160 1.00 1.75 H new ATOM 0 HD3 ARG A 61 -7.770 2.322 13.508 1.00 1.75 H new ATOM 0 HE ARG A 61 -8.336 1.120 11.288 1.00 2.11 H new ATOM 0 HH11 ARG A 61 -5.593 0.062 13.343 1.00 4.56 H new ATOM 0 HH12 ARG A 61 -5.699 -1.604 12.764 1.00 4.56 H new ATOM 0 HH21 ARG A 61 -8.439 -1.004 10.611 1.00 4.41 H new ATOM 0 HH22 ARG A 61 -7.298 -2.202 11.231 1.00 4.41 H new ATOM 916 N ALA A 62 -3.219 2.131 12.588 1.00 0.88 N ATOM 917 CA ALA A 62 -2.516 1.632 13.776 1.00 0.93 C ATOM 918 C ALA A 62 -1.300 2.489 14.215 1.00 1.05 C ATOM 919 O ALA A 62 -0.778 2.275 15.313 1.00 1.20 O ATOM 920 CB ALA A 62 -2.160 0.156 13.576 1.00 0.85 C ATOM 0 H ALA A 62 -3.076 1.564 11.752 1.00 0.88 H new ATOM 0 HA ALA A 62 -3.204 1.723 14.617 1.00 0.93 H new ATOM 0 HB1 ALA A 62 -1.638 -0.215 14.458 1.00 0.85 H new ATOM 0 HB2 ALA A 62 -3.072 -0.421 13.425 1.00 0.85 H new ATOM 0 HB3 ALA A 62 -1.516 0.052 12.703 1.00 0.85 H new ATOM 926 N LEU A 63 -0.878 3.499 13.433 1.00 1.10 N ATOM 927 CA LEU A 63 0.000 4.586 13.919 1.00 1.31 C ATOM 928 C LEU A 63 -0.797 5.774 14.495 1.00 1.46 C ATOM 929 O LEU A 63 -0.234 6.648 15.162 1.00 1.68 O ATOM 930 CB LEU A 63 0.928 5.069 12.786 1.00 1.39 C ATOM 931 CG LEU A 63 2.215 4.264 12.541 1.00 1.47 C ATOM 932 CD1 LEU A 63 3.203 4.404 13.696 1.00 1.97 C ATOM 933 CD2 LEU A 63 1.944 2.785 12.294 1.00 1.18 C ATOM 0 H LEU A 63 -1.133 3.587 12.449 1.00 1.10 H new ATOM 0 HA LEU A 63 0.599 4.175 14.732 1.00 1.31 H new ATOM 0 HB2 LEU A 63 0.354 5.078 11.860 1.00 1.39 H new ATOM 0 HB3 LEU A 63 1.210 6.101 12.997 1.00 1.39 H new ATOM 0 HG LEU A 63 2.655 4.689 11.639 1.00 1.47 H new ATOM 0 HD11 LEU A 63 4.098 3.820 13.482 1.00 1.97 H new ATOM 0 HD12 LEU A 63 3.475 5.453 13.817 1.00 1.97 H new ATOM 0 HD13 LEU A 63 2.743 4.040 14.615 1.00 1.97 H new ATOM 0 HD21 LEU A 63 2.887 2.265 12.127 1.00 1.18 H new ATOM 0 HD22 LEU A 63 1.442 2.357 13.162 1.00 1.18 H new ATOM 0 HD23 LEU A 63 1.308 2.673 11.416 1.00 1.18 H new