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+ 180:sc= 0.744 (180deg=0.744) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.783 K(o=0.78,f=-2.4!) USER MOD Single : A 51 HIS : no HD1:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 56 HIS : no HE2:sc= 0.215 K(o=0.21,f=-2.4!) 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 167:sc=-0.00515 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.917 0.940 6.873 1.00 0.96 N ATOM 432 CA PRO A 31 7.586 1.088 5.576 1.00 0.92 C ATOM 433 C PRO A 31 7.529 -0.146 4.662 1.00 0.70 C ATOM 434 O PRO A 31 7.523 0.030 3.444 1.00 0.73 O ATOM 435 CB PRO A 31 9.020 1.542 5.877 1.00 1.12 C ATOM 436 CG PRO A 31 9.227 1.224 7.354 1.00 1.27 C ATOM 437 CD PRO A 31 7.828 1.347 7.936 1.00 1.21 C ATOM 0 HA PRO A 31 7.048 1.829 4.984 1.00 0.92 H new ATOM 0 HB2 PRO A 31 9.741 1.014 5.254 1.00 1.12 H new ATOM 0 HB3 PRO A 31 9.148 2.606 5.680 1.00 1.12 H new ATOM 0 HG2 PRO A 31 9.636 0.224 7.497 1.00 1.27 H new ATOM 0 HG3 PRO A 31 9.921 1.922 7.823 1.00 1.27 H new ATOM 0 HD2 PRO A 31 7.713 0.712 8.814 1.00 1.21 H new ATOM 0 HD3 PRO A 31 7.626 2.370 8.254 1.00 1.21 H new ATOM 445 N GLU A 32 7.399 -1.380 5.173 1.00 0.61 N ATOM 446 CA GLU A 32 7.189 -2.551 4.299 1.00 0.57 C ATOM 447 C GLU A 32 5.873 -2.477 3.501 1.00 0.52 C ATOM 448 O GLU A 32 5.860 -2.802 2.310 1.00 0.49 O ATOM 449 CB GLU A 32 7.331 -3.883 5.063 1.00 0.67 C ATOM 450 CG GLU A 32 6.290 -4.164 6.165 1.00 2.11 C ATOM 451 CD GLU A 32 6.443 -5.583 6.742 1.00 2.66 C ATOM 452 OE1 GLU A 32 7.592 -6.084 6.853 1.00 2.84 O ATOM 453 OE2 GLU A 32 5.419 -6.231 7.072 1.00 3.73 O ATOM 0 H GLU A 32 7.434 -1.594 6.170 1.00 0.61 H new ATOM 0 HA GLU A 32 7.991 -2.522 3.562 1.00 0.57 H new ATOM 0 HB2 GLU A 32 7.288 -4.697 4.339 1.00 0.67 H new ATOM 0 HB3 GLU A 32 8.322 -3.911 5.516 1.00 0.67 H new ATOM 0 HG2 GLU A 32 6.400 -3.432 6.965 1.00 2.11 H new ATOM 0 HG3 GLU A 32 5.286 -4.043 5.757 1.00 2.11 H new ATOM 460 N THR A 33 4.786 -1.956 4.095 1.00 0.57 N ATOM 461 CA THR A 33 3.522 -1.754 3.361 1.00 0.56 C ATOM 462 C THR A 33 3.655 -0.641 2.320 1.00 0.56 C ATOM 463 O THR A 33 3.156 -0.791 1.207 1.00 0.55 O ATOM 464 CB THR A 33 2.307 -1.482 4.262 1.00 0.69 C ATOM 465 OG1 THR A 33 2.406 -0.250 4.939 1.00 0.80 O ATOM 466 CG2 THR A 33 2.023 -2.578 5.286 1.00 0.74 C ATOM 0 H THR A 33 4.755 -1.669 5.073 1.00 0.57 H new ATOM 0 HA THR A 33 3.333 -2.704 2.862 1.00 0.56 H new ATOM 0 HB THR A 33 1.471 -1.456 3.562 1.00 0.69 H new ATOM 0 HG1 THR A 33 1.612 -0.119 5.498 1.00 0.80 H new ATOM 0 HG21 THR A 33 1.150 -2.305 5.879 1.00 0.74 H new ATOM 0 HG22 THR A 33 1.831 -3.518 4.769 1.00 0.74 H new ATOM 0 HG23 THR A 33 2.885 -2.695 5.943 1.00 0.74 H new ATOM 474 N LYS A 34 4.413 0.427 2.621 1.00 0.62 N ATOM 475 CA LYS A 34 4.813 1.455 1.644 1.00 0.71 C ATOM 476 C LYS A 34 5.625 0.847 0.492 1.00 0.68 C ATOM 477 O LYS A 34 5.323 1.142 -0.660 1.00 0.70 O ATOM 478 CB LYS A 34 5.541 2.613 2.365 1.00 0.91 C ATOM 479 CG LYS A 34 6.577 3.343 1.495 1.00 1.11 C ATOM 480 CD LYS A 34 7.274 4.504 2.216 1.00 1.65 C ATOM 481 CE LYS A 34 8.590 4.871 1.514 1.00 2.01 C ATOM 482 NZ LYS A 34 8.400 5.364 0.128 1.00 2.87 N ATOM 0 H LYS A 34 4.769 0.603 3.560 1.00 0.62 H new ATOM 0 HA LYS A 34 3.921 1.877 1.180 1.00 0.71 H new ATOM 0 HB2 LYS A 34 4.800 3.334 2.711 1.00 0.91 H new ATOM 0 HB3 LYS A 34 6.039 2.219 3.251 1.00 0.91 H new ATOM 0 HG2 LYS A 34 7.330 2.628 1.163 1.00 1.11 H new ATOM 0 HG3 LYS A 34 6.084 3.725 0.601 1.00 1.11 H new ATOM 0 HD2 LYS A 34 6.615 5.372 2.239 1.00 1.65 H new ATOM 0 HD3 LYS A 34 7.474 4.228 3.251 1.00 1.65 H new ATOM 0 HE2 LYS A 34 9.103 5.636 2.097 1.00 2.01 H new ATOM 0 HE3 LYS A 34 9.239 3.996 1.495 1.00 2.01 H new ATOM 0 HZ1 LYS A 34 9.325 5.594 -0.289 1.00 2.87 H new ATOM 0 HZ2 LYS A 34 7.937 4.628 -0.442 1.00 2.87 H new ATOM 0 HZ3 LYS A 34 7.805 6.217 0.141 1.00 2.87 H new ATOM 496 N LYS A 35 6.606 -0.024 0.758 1.00 0.68 N ATOM 497 CA LYS A 35 7.436 -0.652 -0.292 1.00 0.68 C ATOM 498 C LYS A 35 6.603 -1.523 -1.232 1.00 0.54 C ATOM 499 O LYS A 35 6.727 -1.390 -2.455 1.00 0.52 O ATOM 500 CB LYS A 35 8.616 -1.431 0.332 1.00 0.82 C ATOM 501 CG LYS A 35 9.945 -0.656 0.303 1.00 1.05 C ATOM 502 CD LYS A 35 9.929 0.654 1.105 1.00 1.12 C ATOM 503 CE LYS A 35 11.161 1.528 0.843 1.00 1.43 C ATOM 504 NZ LYS A 35 12.426 0.874 1.239 1.00 2.70 N ATOM 0 H LYS A 35 6.851 -0.317 1.704 1.00 0.68 H new ATOM 0 HA LYS A 35 7.857 0.145 -0.905 1.00 0.68 H new ATOM 0 HB2 LYS A 35 8.372 -1.680 1.365 1.00 0.82 H new ATOM 0 HB3 LYS A 35 8.742 -2.373 -0.201 1.00 0.82 H new ATOM 0 HG2 LYS A 35 10.735 -1.298 0.693 1.00 1.05 H new ATOM 0 HG3 LYS A 35 10.199 -0.431 -0.733 1.00 1.05 H new ATOM 0 HD2 LYS A 35 9.030 1.217 0.854 1.00 1.12 H new ATOM 0 HD3 LYS A 35 9.873 0.422 2.169 1.00 1.12 H new ATOM 0 HE2 LYS A 35 11.204 1.778 -0.217 1.00 1.43 H new ATOM 0 HE3 LYS A 35 11.057 2.466 1.388 1.00 1.43 H new ATOM 0 HZ1 LYS A 35 13.224 1.511 1.039 1.00 2.70 H new ATOM 0 HZ2 LYS A 35 12.402 0.658 2.256 1.00 2.70 H new ATOM 0 HZ3 LYS A 35 12.544 -0.008 0.701 1.00 2.70 H new ATOM 518 N ALA A 36 5.713 -2.346 -0.672 1.00 0.52 N ATOM 519 CA ALA A 36 4.779 -3.166 -1.443 1.00 0.46 C ATOM 520 C ALA A 36 3.778 -2.311 -2.247 1.00 0.42 C ATOM 521 O ALA A 36 3.557 -2.568 -3.431 1.00 0.39 O ATOM 522 CB ALA A 36 4.077 -4.130 -0.479 1.00 0.49 C ATOM 0 H ALA A 36 5.621 -2.462 0.337 1.00 0.52 H new ATOM 0 HA ALA A 36 5.330 -3.738 -2.190 1.00 0.46 H new ATOM 0 HB1 ALA A 36 3.375 -4.752 -1.034 1.00 0.49 H new ATOM 0 HB2 ALA A 36 4.819 -4.764 0.006 1.00 0.49 H new ATOM 0 HB3 ALA A 36 3.537 -3.560 0.277 1.00 0.49 H new ATOM 528 N ARG A 37 3.236 -1.244 -1.643 1.00 0.52 N ATOM 529 CA ARG A 37 2.347 -0.264 -2.292 1.00 0.56 C ATOM 530 C ARG A 37 3.034 0.420 -3.466 1.00 0.52 C ATOM 531 O ARG A 37 2.497 0.404 -4.568 1.00 0.50 O ATOM 532 CB ARG A 37 1.904 0.783 -1.251 1.00 0.74 C ATOM 533 CG ARG A 37 1.059 1.936 -1.832 1.00 0.87 C ATOM 534 CD ARG A 37 0.965 3.110 -0.852 1.00 1.50 C ATOM 535 NE ARG A 37 2.284 3.720 -0.604 1.00 2.59 N ATOM 536 CZ ARG A 37 2.519 4.964 -0.150 1.00 3.19 C ATOM 537 NH1 ARG A 37 1.525 5.830 0.099 1.00 3.22 N ATOM 538 NH2 ARG A 37 3.784 5.353 0.059 1.00 4.41 N ATOM 0 H ARG A 37 3.408 -1.031 -0.660 1.00 0.52 H new ATOM 0 HA ARG A 37 1.476 -0.790 -2.683 1.00 0.56 H new ATOM 0 HB2 ARG A 37 1.329 0.283 -0.472 1.00 0.74 H new ATOM 0 HB3 ARG A 37 2.790 1.202 -0.774 1.00 0.74 H new ATOM 0 HG2 ARG A 37 1.501 2.277 -2.769 1.00 0.87 H new ATOM 0 HG3 ARG A 37 0.058 1.574 -2.065 1.00 0.87 H new ATOM 0 HD2 ARG A 37 0.285 3.863 -1.250 1.00 1.50 H new ATOM 0 HD3 ARG A 37 0.541 2.764 0.091 1.00 1.50 H new ATOM 0 HE ARG A 37 3.101 3.140 -0.796 1.00 2.59 H new ATOM 0 HH11 ARG A 37 0.556 5.552 -0.055 1.00 3.22 H new ATOM 0 HH12 ARG A 37 1.738 6.766 0.443 1.00 3.22 H new ATOM 0 HH21 ARG A 37 4.553 4.709 -0.126 1.00 4.41 H new ATOM 0 HH22 ARG A 37 3.978 6.293 0.403 1.00 4.41 H new ATOM 552 N ASP A 38 4.220 0.979 -3.249 1.00 0.57 N ATOM 553 CA ASP A 38 5.000 1.706 -4.247 1.00 0.63 C ATOM 554 C ASP A 38 5.323 0.794 -5.435 1.00 0.54 C ATOM 555 O ASP A 38 5.145 1.202 -6.583 1.00 0.60 O ATOM 556 CB ASP A 38 6.305 2.236 -3.619 1.00 0.77 C ATOM 557 CG ASP A 38 6.145 3.392 -2.618 1.00 1.78 C ATOM 558 OD1 ASP A 38 5.029 3.955 -2.507 1.00 2.56 O ATOM 559 OD2 ASP A 38 7.165 3.768 -1.980 1.00 2.68 O ATOM 0 H ASP A 38 4.682 0.937 -2.341 1.00 0.57 H new ATOM 0 HA ASP A 38 4.410 2.551 -4.602 1.00 0.63 H new ATOM 0 HB2 ASP A 38 6.805 1.409 -3.114 1.00 0.77 H new ATOM 0 HB3 ASP A 38 6.965 2.564 -4.422 1.00 0.77 H new ATOM 564 N ALA A 39 5.709 -0.461 -5.168 1.00 0.47 N ATOM 565 CA ALA A 39 5.963 -1.454 -6.205 1.00 0.50 C ATOM 566 C ALA A 39 4.682 -1.917 -6.936 1.00 0.44 C ATOM 567 O ALA A 39 4.727 -2.189 -8.138 1.00 0.55 O ATOM 568 CB ALA A 39 6.720 -2.623 -5.572 1.00 0.60 C ATOM 0 H ALA A 39 5.853 -0.811 -4.221 1.00 0.47 H new ATOM 0 HA ALA A 39 6.571 -0.996 -6.985 1.00 0.50 H new ATOM 0 HB1 ALA A 39 6.921 -3.380 -6.330 1.00 0.60 H new ATOM 0 HB2 ALA A 39 7.662 -2.265 -5.158 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.116 -3.059 -4.776 1.00 0.60 H new ATOM 574 N CYS A 40 3.529 -1.989 -6.264 1.00 0.32 N ATOM 575 CA CYS A 40 2.252 -2.294 -6.920 1.00 0.28 C ATOM 576 C CYS A 40 1.785 -1.116 -7.794 1.00 0.26 C ATOM 577 O CYS A 40 1.395 -1.318 -8.941 1.00 0.31 O ATOM 578 CB CYS A 40 1.208 -2.692 -5.864 1.00 0.32 C ATOM 579 SG CYS A 40 -0.333 -3.414 -6.517 1.00 0.41 S ATOM 0 H CYS A 40 3.453 -1.839 -5.258 1.00 0.32 H new ATOM 0 HA CYS A 40 2.385 -3.142 -7.592 1.00 0.28 H new ATOM 0 HB2 CYS A 40 1.663 -3.409 -5.180 1.00 0.32 H new ATOM 0 HB3 CYS A 40 0.955 -1.809 -5.278 1.00 0.32 H new ATOM 584 N ILE A 41 1.908 0.128 -7.317 1.00 0.32 N ATOM 585 CA ILE A 41 1.655 1.334 -8.121 1.00 0.45 C ATOM 586 C ILE A 41 2.630 1.428 -9.311 1.00 0.57 C ATOM 587 O ILE A 41 2.223 1.887 -10.380 1.00 0.68 O ATOM 588 CB ILE A 41 1.639 2.597 -7.215 1.00 0.61 C ATOM 589 CG1 ILE A 41 0.233 2.861 -6.627 1.00 0.67 C ATOM 590 CG2 ILE A 41 2.035 3.888 -7.957 1.00 0.82 C ATOM 591 CD1 ILE A 41 -0.350 1.769 -5.727 1.00 0.63 C ATOM 0 H ILE A 41 2.187 0.330 -6.357 1.00 0.32 H new ATOM 0 HA ILE A 41 0.663 1.267 -8.567 1.00 0.45 H new ATOM 0 HB ILE A 41 2.369 2.374 -6.437 1.00 0.61 H new ATOM 0 HG12 ILE A 41 0.271 3.789 -6.056 1.00 0.67 H new ATOM 0 HG13 ILE A 41 -0.457 3.025 -7.455 1.00 0.67 H new ATOM 0 HG21 ILE A 41 2.003 4.730 -7.265 1.00 0.82 H new ATOM 0 HG22 ILE A 41 3.044 3.784 -8.355 1.00 0.82 H new ATOM 0 HG23 ILE A 41 1.338 4.065 -8.777 1.00 0.82 H new ATOM 0 HD11 ILE A 41 -1.337 2.073 -5.379 1.00 0.63 H new ATOM 0 HD12 ILE A 41 -0.434 0.840 -6.290 1.00 0.63 H new ATOM 0 HD13 ILE A 41 0.306 1.616 -4.870 1.00 0.63 H new ATOM 603 N ILE A 42 3.869 0.932 -9.181 1.00 0.61 N ATOM 604 CA ILE A 42 4.820 0.840 -10.310 1.00 0.78 C ATOM 605 C ILE A 42 4.397 -0.225 -11.340 1.00 0.79 C ATOM 606 O ILE A 42 4.515 0.018 -12.543 1.00 0.96 O ATOM 607 CB ILE A 42 6.262 0.637 -9.779 1.00 0.87 C ATOM 608 CG1 ILE A 42 6.809 1.989 -9.263 1.00 0.95 C ATOM 609 CG2 ILE A 42 7.228 0.064 -10.835 1.00 1.03 C ATOM 610 CD1 ILE A 42 8.086 1.865 -8.422 1.00 1.83 C ATOM 0 H ILE A 42 4.243 0.584 -8.298 1.00 0.61 H new ATOM 0 HA ILE A 42 4.804 1.785 -10.854 1.00 0.78 H new ATOM 0 HB ILE A 42 6.204 -0.097 -8.975 1.00 0.87 H new ATOM 0 HG12 ILE A 42 7.009 2.638 -10.116 1.00 0.95 H new ATOM 0 HG13 ILE A 42 6.039 2.477 -8.666 1.00 0.95 H new ATOM 0 HG21 ILE A 42 8.219 -0.053 -10.396 1.00 1.03 H new ATOM 0 HG22 ILE A 42 6.864 -0.906 -11.173 1.00 1.03 H new ATOM 0 HG23 ILE A 42 7.285 0.745 -11.684 1.00 1.03 H new ATOM 0 HD11 ILE A 42 8.406 2.855 -8.098 1.00 1.83 H new ATOM 0 HD12 ILE A 42 7.887 1.244 -7.548 1.00 1.83 H new ATOM 0 HD13 ILE A 42 8.873 1.407 -9.021 1.00 1.83 H new ATOM 622 N GLU A 43 3.891 -1.386 -10.910 1.00 0.70 N ATOM 623 CA GLU A 43 3.544 -2.493 -11.821 1.00 0.82 C ATOM 624 C GLU A 43 2.112 -2.463 -12.387 1.00 0.76 C ATOM 625 O GLU A 43 1.921 -2.770 -13.572 1.00 1.04 O ATOM 626 CB GLU A 43 3.782 -3.837 -11.119 1.00 0.96 C ATOM 627 CG GLU A 43 5.272 -4.147 -10.923 1.00 1.50 C ATOM 628 CD GLU A 43 5.505 -5.657 -10.862 1.00 1.89 C ATOM 629 OE1 GLU A 43 5.198 -6.272 -9.814 1.00 2.79 O ATOM 630 OE2 GLU A 43 5.944 -6.255 -11.878 1.00 2.83 O ATOM 0 H GLU A 43 3.710 -1.589 -9.927 1.00 0.70 H new ATOM 0 HA GLU A 43 4.200 -2.364 -12.682 1.00 0.82 H new ATOM 0 HB2 GLU A 43 3.286 -3.828 -10.148 1.00 0.96 H new ATOM 0 HB3 GLU A 43 3.323 -4.634 -11.704 1.00 0.96 H new ATOM 0 HG2 GLU A 43 5.849 -3.718 -11.742 1.00 1.50 H new ATOM 0 HG3 GLU A 43 5.628 -3.681 -10.004 1.00 1.50 H new ATOM 637 N LYS A 44 1.108 -2.111 -11.574 1.00 0.54 N ATOM 638 CA LYS A 44 -0.336 -2.168 -11.895 1.00 0.63 C ATOM 639 C LYS A 44 -1.047 -0.808 -11.850 1.00 0.63 C ATOM 640 O LYS A 44 -2.036 -0.619 -12.557 1.00 0.90 O ATOM 641 CB LYS A 44 -1.082 -3.145 -10.961 1.00 0.77 C ATOM 642 CG LYS A 44 -0.340 -4.417 -10.514 1.00 1.09 C ATOM 643 CD LYS A 44 -1.334 -5.372 -9.827 1.00 1.14 C ATOM 644 CE LYS A 44 -0.632 -6.591 -9.221 1.00 1.72 C ATOM 645 NZ LYS A 44 -1.609 -7.545 -8.639 1.00 2.34 N ATOM 0 H LYS A 44 1.281 -1.762 -10.631 1.00 0.54 H new ATOM 0 HA LYS A 44 -0.371 -2.521 -12.926 1.00 0.63 H new ATOM 0 HB2 LYS A 44 -1.374 -2.596 -10.066 1.00 0.77 H new ATOM 0 HB3 LYS A 44 -2.001 -3.451 -11.461 1.00 0.77 H new ATOM 0 HG2 LYS A 44 0.117 -4.906 -11.374 1.00 1.09 H new ATOM 0 HG3 LYS A 44 0.467 -4.159 -9.828 1.00 1.09 H new ATOM 0 HD2 LYS A 44 -1.870 -4.836 -9.044 1.00 1.14 H new ATOM 0 HD3 LYS A 44 -2.077 -5.705 -10.552 1.00 1.14 H new ATOM 0 HE2 LYS A 44 -0.044 -7.093 -9.989 1.00 1.72 H new ATOM 0 HE3 LYS A 44 0.065 -6.265 -8.449 1.00 1.72 H new ATOM 0 HZ1 LYS A 44 -1.102 -8.359 -8.237 1.00 2.34 H new ATOM 0 HZ2 LYS A 44 -2.153 -7.071 -7.890 1.00 2.34 H new ATOM 0 HZ3 LYS A 44 -2.258 -7.874 -9.382 1.00 2.34 H new ATOM 659 N GLY A 45 -0.561 0.130 -11.036 1.00 0.51 N ATOM 660 CA GLY A 45 -1.166 1.457 -10.872 1.00 0.60 C ATOM 661 C GLY A 45 -2.287 1.538 -9.824 1.00 0.65 C ATOM 662 O GLY A 45 -2.759 0.531 -9.293 1.00 0.74 O ATOM 0 H GLY A 45 0.273 -0.009 -10.465 1.00 0.51 H new ATOM 0 HA2 GLY A 45 -0.383 2.165 -10.599 1.00 0.60 H new ATOM 0 HA3 GLY A 45 -1.565 1.778 -11.834 1.00 0.60 H new ATOM 666 N GLU A 46 -2.713 2.763 -9.499 1.00 0.78 N ATOM 667 CA GLU A 46 -3.571 3.054 -8.333 1.00 0.93 C ATOM 668 C GLU A 46 -4.962 2.400 -8.415 1.00 0.93 C ATOM 669 O GLU A 46 -5.509 1.974 -7.397 1.00 1.13 O ATOM 670 CB GLU A 46 -3.741 4.576 -8.155 1.00 1.16 C ATOM 671 CG GLU A 46 -2.433 5.299 -7.808 1.00 1.34 C ATOM 672 CD GLU A 46 -2.686 6.761 -7.421 1.00 1.99 C ATOM 673 OE1 GLU A 46 -2.975 7.041 -6.230 1.00 2.83 O ATOM 674 OE2 GLU A 46 -2.633 7.657 -8.295 1.00 2.85 O ATOM 0 H GLU A 46 -2.472 3.593 -10.041 1.00 0.78 H new ATOM 0 HA GLU A 46 -3.059 2.622 -7.473 1.00 0.93 H new ATOM 0 HB2 GLU A 46 -4.148 4.998 -9.074 1.00 1.16 H new ATOM 0 HB3 GLU A 46 -4.471 4.763 -7.367 1.00 1.16 H new ATOM 0 HG2 GLU A 46 -1.938 4.784 -6.985 1.00 1.34 H new ATOM 0 HG3 GLU A 46 -1.756 5.259 -8.662 1.00 1.34 H new ATOM 681 N GLU A 47 -5.519 2.273 -9.621 1.00 0.83 N ATOM 682 CA GLU A 47 -6.853 1.703 -9.870 1.00 0.96 C ATOM 683 C GLU A 47 -6.880 0.160 -9.973 1.00 0.94 C ATOM 684 O GLU A 47 -7.937 -0.412 -10.263 1.00 1.56 O ATOM 685 CB GLU A 47 -7.530 2.429 -11.051 1.00 1.29 C ATOM 686 CG GLU A 47 -6.773 2.331 -12.385 1.00 1.82 C ATOM 687 CD GLU A 47 -7.443 3.189 -13.468 1.00 2.63 C ATOM 688 OE1 GLU A 47 -7.208 4.419 -13.516 1.00 3.46 O ATOM 689 OE2 GLU A 47 -8.177 2.652 -14.337 1.00 3.26 O ATOM 0 H GLU A 47 -5.047 2.570 -10.475 1.00 0.83 H new ATOM 0 HA GLU A 47 -7.456 1.890 -8.982 1.00 0.96 H new ATOM 0 HB2 GLU A 47 -8.531 2.019 -11.186 1.00 1.29 H new ATOM 0 HB3 GLU A 47 -7.649 3.481 -10.793 1.00 1.29 H new ATOM 0 HG2 GLU A 47 -5.742 2.656 -12.246 1.00 1.82 H new ATOM 0 HG3 GLU A 47 -6.738 1.291 -12.711 1.00 1.82 H new ATOM 696 N HIS A 48 -5.747 -0.508 -9.695 1.00 0.72 N ATOM 697 CA HIS A 48 -5.596 -1.975 -9.668 1.00 0.71 C ATOM 698 C HIS A 48 -4.956 -2.530 -8.368 1.00 0.57 C ATOM 699 O HIS A 48 -4.778 -3.743 -8.241 1.00 0.69 O ATOM 700 CB HIS A 48 -4.784 -2.430 -10.891 1.00 0.83 C ATOM 701 CG HIS A 48 -5.331 -1.986 -12.225 1.00 1.17 C ATOM 702 ND1 HIS A 48 -4.772 -1.030 -13.036 1.00 1.74 N ATOM 703 CD2 HIS A 48 -6.426 -2.480 -12.881 1.00 1.74 C ATOM 704 CE1 HIS A 48 -5.523 -0.921 -14.140 1.00 1.89 C ATOM 705 NE2 HIS A 48 -6.543 -1.801 -14.108 1.00 1.85 N ATOM 0 H HIS A 48 -4.877 -0.023 -9.474 1.00 0.72 H new ATOM 0 HA HIS A 48 -6.605 -2.385 -9.697 1.00 0.71 H new ATOM 0 HB2 HIS A 48 -3.765 -2.055 -10.791 1.00 0.83 H new ATOM 0 HB3 HIS A 48 -4.725 -3.518 -10.884 1.00 0.83 H new ATOM 0 HD1 HIS A 48 -3.928 -0.494 -12.833 1.00 1.74 H new ATOM 0 HD2 HIS A 48 -7.085 -3.256 -12.520 1.00 1.74 H new ATOM 0 HE1 HIS A 48 -5.337 -0.224 -14.944 1.00 1.89 H new ATOM 713 N CYS A 49 -4.607 -1.672 -7.399 1.00 0.46 N ATOM 714 CA CYS A 49 -3.918 -2.037 -6.144 1.00 0.41 C ATOM 715 C CYS A 49 -4.766 -1.767 -4.882 1.00 0.41 C ATOM 716 O CYS A 49 -4.224 -1.479 -3.813 1.00 0.39 O ATOM 717 CB CYS A 49 -2.554 -1.327 -6.096 1.00 0.42 C ATOM 718 SG CYS A 49 -1.371 -1.867 -7.356 1.00 0.39 S ATOM 0 H CYS A 49 -4.801 -0.673 -7.465 1.00 0.46 H new ATOM 0 HA CYS A 49 -3.761 -3.116 -6.143 1.00 0.41 H new ATOM 0 HB2 CYS A 49 -2.715 -0.254 -6.205 1.00 0.42 H new ATOM 0 HB3 CYS A 49 -2.113 -1.485 -5.112 1.00 0.42 H new ATOM 723 N GLY A 50 -6.099 -1.792 -4.995 1.00 0.45 N ATOM 724 CA GLY A 50 -7.011 -1.305 -3.949 1.00 0.46 C ATOM 725 C GLY A 50 -6.899 -2.027 -2.601 1.00 0.39 C ATOM 726 O GLY A 50 -6.974 -1.375 -1.558 1.00 0.40 O ATOM 0 H GLY A 50 -6.580 -2.153 -5.819 1.00 0.45 H new ATOM 0 HA2 GLY A 50 -6.824 -0.243 -3.791 1.00 0.46 H new ATOM 0 HA3 GLY A 50 -8.035 -1.398 -4.310 1.00 0.46 H new ATOM 730 N HIS A 51 -6.650 -3.341 -2.603 1.00 0.44 N ATOM 731 CA HIS A 51 -6.475 -4.131 -1.378 1.00 0.53 C ATOM 732 C HIS A 51 -5.121 -3.841 -0.705 1.00 0.48 C ATOM 733 O HIS A 51 -5.057 -3.750 0.524 1.00 0.53 O ATOM 734 CB HIS A 51 -6.649 -5.621 -1.708 1.00 0.79 C ATOM 735 CG HIS A 51 -6.790 -6.512 -0.499 1.00 1.73 C ATOM 736 ND1 HIS A 51 -7.952 -7.111 -0.072 1.00 2.49 N ATOM 737 CD2 HIS A 51 -5.788 -6.944 0.328 1.00 3.50 C ATOM 738 CE1 HIS A 51 -7.666 -7.878 0.992 1.00 3.82 C ATOM 739 NE2 HIS A 51 -6.351 -7.823 1.266 1.00 4.62 N ATOM 0 H HIS A 51 -6.564 -3.890 -3.458 1.00 0.44 H new ATOM 0 HA HIS A 51 -7.239 -3.843 -0.655 1.00 0.53 H new ATOM 0 HB2 HIS A 51 -7.530 -5.741 -2.338 1.00 0.79 H new ATOM 0 HB3 HIS A 51 -5.791 -5.954 -2.292 1.00 0.79 H new ATOM 0 HD2 HIS A 51 -4.748 -6.659 0.269 1.00 3.50 H new ATOM 0 HE1 HIS A 51 -8.389 -8.456 1.548 1.00 3.82 H new ATOM 0 HE2 HIS A 51 -5.860 -8.321 2.008 1.00 4.62 H new ATOM 747 N LEU A 52 -4.063 -3.620 -1.499 1.00 0.57 N ATOM 748 CA LEU A 52 -2.746 -3.184 -1.022 1.00 0.66 C ATOM 749 C LEU A 52 -2.840 -1.793 -0.369 1.00 0.60 C ATOM 750 O LEU A 52 -2.386 -1.587 0.755 1.00 0.66 O ATOM 751 CB LEU A 52 -1.756 -3.185 -2.217 1.00 0.85 C ATOM 752 CG LEU A 52 -0.272 -3.415 -1.870 1.00 0.59 C ATOM 753 CD1 LEU A 52 0.213 -2.581 -0.683 1.00 0.69 C ATOM 754 CD2 LEU A 52 0.000 -4.889 -1.581 1.00 0.99 C ATOM 0 H LEU A 52 -4.102 -3.742 -2.511 1.00 0.57 H new ATOM 0 HA LEU A 52 -2.381 -3.872 -0.259 1.00 0.66 H new ATOM 0 HB2 LEU A 52 -2.068 -3.958 -2.920 1.00 0.85 H new ATOM 0 HB3 LEU A 52 -1.843 -2.230 -2.735 1.00 0.85 H new ATOM 0 HG LEU A 52 0.284 -3.093 -2.750 1.00 0.59 H new ATOM 0 HD11 LEU A 52 1.265 -2.793 -0.495 1.00 0.69 H new ATOM 0 HD12 LEU A 52 0.091 -1.522 -0.909 1.00 0.69 H new ATOM 0 HD13 LEU A 52 -0.372 -2.833 0.202 1.00 0.69 H new ATOM 0 HD21 LEU A 52 1.054 -5.024 -1.339 1.00 0.99 H new ATOM 0 HD22 LEU A 52 -0.610 -5.213 -0.738 1.00 0.99 H new ATOM 0 HD23 LEU A 52 -0.250 -5.484 -2.459 1.00 0.99 H new ATOM 766 N ILE A 53 -3.491 -0.845 -1.051 1.00 0.57 N ATOM 767 CA ILE A 53 -3.731 0.517 -0.551 1.00 0.68 C ATOM 768 C ILE A 53 -4.494 0.475 0.783 1.00 0.60 C ATOM 769 O ILE A 53 -4.104 1.158 1.735 1.00 0.76 O ATOM 770 CB ILE A 53 -4.474 1.334 -1.627 1.00 0.78 C ATOM 771 CG1 ILE A 53 -3.532 1.600 -2.823 1.00 0.94 C ATOM 772 CG2 ILE A 53 -4.998 2.670 -1.071 1.00 0.98 C ATOM 773 CD1 ILE A 53 -4.307 2.002 -4.078 1.00 0.88 C ATOM 0 H ILE A 53 -3.874 -1.003 -1.983 1.00 0.57 H new ATOM 0 HA ILE A 53 -2.780 1.011 -0.352 1.00 0.68 H new ATOM 0 HB ILE A 53 -5.334 0.750 -1.954 1.00 0.78 H new ATOM 0 HG12 ILE A 53 -2.828 2.390 -2.562 1.00 0.94 H new ATOM 0 HG13 ILE A 53 -2.945 0.705 -3.029 1.00 0.94 H new ATOM 0 HG21 ILE A 53 -5.515 3.215 -1.861 1.00 0.98 H new ATOM 0 HG22 ILE A 53 -5.689 2.477 -0.251 1.00 0.98 H new ATOM 0 HG23 ILE A 53 -4.161 3.266 -0.707 1.00 0.98 H new ATOM 0 HD11 ILE A 53 -3.608 2.180 -4.896 1.00 0.88 H new ATOM 0 HD12 ILE A 53 -4.993 1.201 -4.354 1.00 0.88 H new ATOM 0 HD13 ILE A 53 -4.873 2.912 -3.880 1.00 0.88 H new ATOM 785 N GLU A 54 -5.529 -0.368 0.867 1.00 0.46 N ATOM 786 CA GLU A 54 -6.328 -0.577 2.082 1.00 0.54 C ATOM 787 C GLU A 54 -5.506 -1.184 3.238 1.00 0.42 C ATOM 788 O GLU A 54 -5.609 -0.734 4.379 1.00 0.48 O ATOM 789 CB GLU A 54 -7.563 -1.425 1.734 1.00 0.74 C ATOM 790 CG GLU A 54 -8.595 -1.447 2.869 1.00 1.07 C ATOM 791 CD GLU A 54 -9.927 -2.104 2.468 1.00 1.63 C ATOM 792 OE1 GLU A 54 -10.215 -2.313 1.269 1.00 2.71 O ATOM 793 OE2 GLU A 54 -10.714 -2.482 3.374 1.00 2.34 O ATOM 0 H GLU A 54 -5.841 -0.935 0.079 1.00 0.46 H new ATOM 0 HA GLU A 54 -6.659 0.394 2.450 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.029 -1.031 0.831 1.00 0.74 H new ATOM 0 HB3 GLU A 54 -7.249 -2.445 1.512 1.00 0.74 H new ATOM 0 HG2 GLU A 54 -8.176 -1.982 3.721 1.00 1.07 H new ATOM 0 HG3 GLU A 54 -8.786 -0.425 3.197 1.00 1.07 H new ATOM 800 N ALA A 55 -4.623 -2.142 2.947 1.00 0.36 N ATOM 801 CA ALA A 55 -3.723 -2.737 3.938 1.00 0.44 C ATOM 802 C ALA A 55 -2.717 -1.716 4.489 1.00 0.47 C ATOM 803 O ALA A 55 -2.530 -1.618 5.705 1.00 0.49 O ATOM 804 CB ALA A 55 -2.998 -3.931 3.308 1.00 0.60 C ATOM 0 H ALA A 55 -4.512 -2.530 2.010 1.00 0.36 H new ATOM 0 HA ALA A 55 -4.320 -3.076 4.785 1.00 0.44 H new ATOM 0 HB1 ALA A 55 -2.327 -4.377 4.042 1.00 0.60 H new ATOM 0 HB2 ALA A 55 -3.729 -4.673 2.987 1.00 0.60 H new ATOM 0 HB3 ALA A 55 -2.421 -3.593 2.447 1.00 0.60 H new ATOM 810 N HIS A 56 -2.105 -0.917 3.610 1.00 0.63 N ATOM 811 CA HIS A 56 -1.159 0.128 4.000 1.00 0.82 C ATOM 812 C HIS A 56 -1.836 1.202 4.870 1.00 0.82 C ATOM 813 O HIS A 56 -1.294 1.570 5.911 1.00 0.90 O ATOM 814 CB HIS A 56 -0.452 0.682 2.744 1.00 1.01 C ATOM 815 CG HIS A 56 -0.614 2.157 2.479 1.00 0.99 C ATOM 816 ND1 HIS A 56 -1.681 2.760 1.855 1.00 1.78 N ATOM 817 CD2 HIS A 56 0.295 3.137 2.769 1.00 1.89 C ATOM 818 CE1 HIS A 56 -1.418 4.073 1.759 1.00 2.51 C ATOM 819 NE2 HIS A 56 -0.215 4.350 2.292 1.00 2.70 N ATOM 0 H HIS A 56 -2.254 -0.979 2.603 1.00 0.63 H new ATOM 0 HA HIS A 56 -0.382 -0.295 4.636 1.00 0.82 H new ATOM 0 HB2 HIS A 56 0.613 0.465 2.828 1.00 1.01 H new ATOM 0 HB3 HIS A 56 -0.821 0.136 1.876 1.00 1.01 H new ATOM 0 HD1 HIS A 56 -2.524 2.292 1.523 1.00 1.78 H new ATOM 0 HD2 HIS A 56 1.239 2.999 3.276 1.00 1.89 H new ATOM 0 HE1 HIS A 56 -2.079 4.803 1.316 1.00 2.51 H new ATOM 827 N LYS A 57 -3.048 1.651 4.512 1.00 0.80 N ATOM 828 CA LYS A 57 -3.742 2.717 5.257 1.00 0.94 C ATOM 829 C LYS A 57 -4.333 2.235 6.583 1.00 0.77 C ATOM 830 O LYS A 57 -4.331 2.984 7.554 1.00 0.84 O ATOM 831 CB LYS A 57 -4.749 3.435 4.347 1.00 1.20 C ATOM 832 CG LYS A 57 -6.068 2.676 4.141 1.00 1.08 C ATOM 833 CD LYS A 57 -6.957 3.266 3.036 1.00 1.63 C ATOM 834 CE LYS A 57 -7.120 4.786 3.147 1.00 2.80 C ATOM 835 NZ LYS A 57 -8.170 5.286 2.235 1.00 2.92 N ATOM 0 H LYS A 57 -3.570 1.294 3.712 1.00 0.80 H new ATOM 0 HA LYS A 57 -3.001 3.457 5.557 1.00 0.94 H new ATOM 0 HB2 LYS A 57 -4.970 4.415 4.771 1.00 1.20 H new ATOM 0 HB3 LYS A 57 -4.286 3.605 3.375 1.00 1.20 H new ATOM 0 HG2 LYS A 57 -5.844 1.637 3.898 1.00 1.08 H new ATOM 0 HG3 LYS A 57 -6.624 2.672 5.078 1.00 1.08 H new ATOM 0 HD2 LYS A 57 -6.529 3.022 2.064 1.00 1.63 H new ATOM 0 HD3 LYS A 57 -7.940 2.797 3.078 1.00 1.63 H new ATOM 0 HE2 LYS A 57 -7.371 5.052 4.174 1.00 2.80 H new ATOM 0 HE3 LYS A 57 -6.173 5.273 2.915 1.00 2.80 H new ATOM 0 HZ1 LYS A 57 -8.254 6.318 2.335 1.00 2.92 H new ATOM 0 HZ2 LYS A 57 -7.917 5.053 1.253 1.00 2.92 H new ATOM 0 HZ3 LYS A 57 -9.078 4.840 2.474 1.00 2.92 H new ATOM 849 N GLU A 58 -4.757 0.976 6.675 1.00 0.63 N ATOM 850 CA GLU A 58 -5.167 0.365 7.954 1.00 0.65 C ATOM 851 C GLU A 58 -3.972 0.035 8.869 1.00 0.57 C ATOM 852 O GLU A 58 -4.069 0.193 10.091 1.00 0.67 O ATOM 853 CB GLU A 58 -6.044 -0.873 7.711 1.00 0.84 C ATOM 854 CG GLU A 58 -7.430 -0.480 7.173 1.00 1.11 C ATOM 855 CD GLU A 58 -8.381 -1.674 7.027 1.00 1.43 C ATOM 856 OE1 GLU A 58 -7.924 -2.842 6.931 1.00 1.60 O ATOM 857 OE2 GLU A 58 -9.617 -1.457 7.045 1.00 2.73 O ATOM 0 H GLU A 58 -4.829 0.348 5.875 1.00 0.63 H new ATOM 0 HA GLU A 58 -5.760 1.110 8.484 1.00 0.65 H new ATOM 0 HB2 GLU A 58 -5.551 -1.537 7.001 1.00 0.84 H new ATOM 0 HB3 GLU A 58 -6.157 -1.429 8.642 1.00 0.84 H new ATOM 0 HG2 GLU A 58 -7.878 0.254 7.843 1.00 1.11 H new ATOM 0 HG3 GLU A 58 -7.313 0.004 6.203 1.00 1.11 H new ATOM 864 N SER A 59 -2.813 -0.336 8.306 1.00 0.56 N ATOM 865 CA SER A 59 -1.547 -0.392 9.058 1.00 0.68 C ATOM 866 C SER A 59 -1.154 1.005 9.564 1.00 0.72 C ATOM 867 O SER A 59 -0.769 1.163 10.717 1.00 0.82 O ATOM 868 CB SER A 59 -0.440 -0.994 8.184 1.00 0.92 C ATOM 869 OG SER A 59 0.650 -1.434 8.974 1.00 1.53 O ATOM 0 H SER A 59 -2.724 -0.604 7.326 1.00 0.56 H new ATOM 0 HA SER A 59 -1.684 -1.034 9.928 1.00 0.68 H new ATOM 0 HB2 SER A 59 -0.839 -1.831 7.611 1.00 0.92 H new ATOM 0 HB3 SER A 59 -0.095 -0.251 7.465 1.00 0.92 H new ATOM 0 HG SER A 59 1.342 -1.815 8.394 1.00 1.53 H new ATOM 875 N MET A 60 -1.370 2.053 8.761 1.00 0.78 N ATOM 876 CA MET A 60 -1.185 3.447 9.181 1.00 0.95 C ATOM 877 C MET A 60 -2.214 3.911 10.235 1.00 0.96 C ATOM 878 O MET A 60 -1.868 4.670 11.142 1.00 1.10 O ATOM 879 CB MET A 60 -1.164 4.354 7.943 1.00 1.15 C ATOM 880 CG MET A 60 -0.315 5.608 8.179 1.00 1.46 C ATOM 881 SD MET A 60 1.472 5.335 8.358 1.00 1.82 S ATOM 882 CE MET A 60 1.884 4.753 6.687 1.00 2.02 C ATOM 0 H MET A 60 -1.680 1.957 7.794 1.00 0.78 H new ATOM 0 HA MET A 60 -0.223 3.519 9.688 1.00 0.95 H new ATOM 0 HB2 MET A 60 -0.768 3.800 7.092 1.00 1.15 H new ATOM 0 HB3 MET A 60 -2.183 4.646 7.687 1.00 1.15 H new ATOM 0 HG2 MET A 60 -0.477 6.294 7.348 1.00 1.46 H new ATOM 0 HG3 MET A 60 -0.679 6.105 9.078 1.00 1.46 H new ATOM 0 HE1 MET A 60 2.966 4.760 6.556 1.00 2.02 H new ATOM 0 HE2 MET A 60 1.509 3.738 6.552 1.00 2.02 H new ATOM 0 HE3 MET A 60 1.425 5.411 5.949 1.00 2.02 H new ATOM 892 N ARG A 61 -3.452 3.397 10.209 1.00 0.87 N ATOM 893 CA ARG A 61 -4.434 3.565 11.302 1.00 0.97 C ATOM 894 C ARG A 61 -3.976 2.879 12.594 1.00 0.94 C ATOM 895 O ARG A 61 -4.241 3.402 13.675 1.00 1.06 O ATOM 896 CB ARG A 61 -5.800 3.050 10.826 1.00 0.97 C ATOM 897 CG ARG A 61 -6.950 3.470 11.754 1.00 1.21 C ATOM 898 CD ARG A 61 -8.307 3.008 11.209 1.00 2.08 C ATOM 899 NE ARG A 61 -8.414 1.540 11.195 1.00 2.02 N ATOM 900 CZ ARG A 61 -9.205 0.813 10.384 1.00 3.44 C ATOM 901 NH1 ARG A 61 -10.013 1.390 9.481 1.00 5.06 N ATOM 902 NH2 ARG A 61 -9.181 -0.523 10.480 1.00 4.06 N ATOM 0 H ARG A 61 -3.807 2.848 9.426 1.00 0.87 H new ATOM 0 HA ARG A 61 -4.520 4.624 11.546 1.00 0.97 H new ATOM 0 HB2 ARG A 61 -5.995 3.425 9.821 1.00 0.97 H new ATOM 0 HB3 ARG A 61 -5.771 1.962 10.760 1.00 0.97 H new ATOM 0 HG2 ARG A 61 -6.792 3.047 12.746 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -6.951 4.554 11.866 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -9.107 3.426 11.821 1.00 2.08 H new ATOM 0 HD3 ARG A 61 -8.444 3.393 10.199 1.00 2.08 H new ATOM 0 HE ARG A 61 -7.836 1.027 11.861 1.00 2.02 H new ATOM 0 HH11 ARG A 61 -10.039 2.406 9.396 1.00 5.06 H new ATOM 0 HH12 ARG A 61 -10.601 0.812 8.880 1.00 5.06 H new ATOM 0 HH21 ARG A 61 -8.570 -0.975 11.160 1.00 4.06 H new ATOM 0 HH22 ARG A 61 -9.774 -1.089 9.873 1.00 4.06 H new ATOM 916 N ALA A 62 -3.203 1.794 12.497 1.00 0.83 N ATOM 917 CA ALA A 62 -2.480 1.224 13.640 1.00 0.87 C ATOM 918 C ALA A 62 -1.268 2.063 14.131 1.00 1.02 C ATOM 919 O ALA A 62 -0.699 1.729 15.171 1.00 1.24 O ATOM 920 CB ALA A 62 -2.142 -0.247 13.362 1.00 0.81 C ATOM 0 H ALA A 62 -3.060 1.285 11.625 1.00 0.83 H new ATOM 0 HA ALA A 62 -3.154 1.264 14.495 1.00 0.87 H new ATOM 0 HB1 ALA A 62 -1.605 -0.664 14.214 1.00 0.81 H new ATOM 0 HB2 ALA A 62 -3.063 -0.808 13.203 1.00 0.81 H new ATOM 0 HB3 ALA A 62 -1.517 -0.315 12.471 1.00 0.81 H new ATOM 926 N LEU A 63 -0.887 3.174 13.470 1.00 1.04 N ATOM 927 CA LEU A 63 -0.064 4.236 14.093 1.00 1.18 C ATOM 928 C LEU A 63 -0.922 5.344 14.731 1.00 1.34 C ATOM 929 O LEU A 63 -0.475 6.007 15.672 1.00 1.53 O ATOM 930 CB LEU A 63 0.943 4.851 13.097 1.00 1.24 C ATOM 931 CG LEU A 63 2.185 4.021 12.722 1.00 1.33 C ATOM 932 CD1 LEU A 63 2.844 3.341 13.919 1.00 1.52 C ATOM 933 CD2 LEU A 63 1.865 2.961 11.683 1.00 1.43 C ATOM 0 H LEU A 63 -1.137 3.362 12.499 1.00 1.04 H new ATOM 0 HA LEU A 63 0.499 3.747 14.888 1.00 1.18 H new ATOM 0 HB2 LEU A 63 0.405 5.082 12.177 1.00 1.24 H new ATOM 0 HB3 LEU A 63 1.287 5.799 13.512 1.00 1.24 H new ATOM 0 HG LEU A 63 2.887 4.746 12.310 1.00 1.33 H new ATOM 0 HD11 LEU A 63 3.712 2.774 13.583 1.00 1.52 H new ATOM 0 HD12 LEU A 63 3.161 4.097 14.638 1.00 1.52 H new ATOM 0 HD13 LEU A 63 2.131 2.666 14.392 1.00 1.52 H new ATOM 0 HD21 LEU A 63 2.768 2.399 11.447 1.00 1.43 H new ATOM 0 HD22 LEU A 63 1.108 2.283 12.076 1.00 1.43 H new ATOM 0 HD23 LEU A 63 1.489 3.440 10.779 1.00 1.43 H new