USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=4 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= -0.0629 K(o=-0.1,f=-0.78) USER MOD Set 1.3: A 60 MET CE :methyl 166:sc= -0.039 (180deg=-0.302) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc=-0.00887 (180deg=-0.158) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= -0.353 X(o=-0.35,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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.027 -0.038 6.988 1.00 1.03 N ATOM 432 CA PRO A 31 7.588 0.170 5.648 1.00 1.10 C ATOM 433 C PRO A 31 7.253 -0.916 4.623 1.00 1.03 C ATOM 434 O PRO A 31 7.197 -0.591 3.438 1.00 1.04 O ATOM 435 CB PRO A 31 9.110 0.285 5.837 1.00 1.30 C ATOM 436 CG PRO A 31 9.369 -0.301 7.221 1.00 1.17 C ATOM 437 CD PRO A 31 8.095 0.058 7.972 1.00 1.02 C ATOM 0 HA PRO A 31 7.139 1.068 5.224 1.00 1.10 H new ATOM 0 HB2 PRO A 31 9.648 -0.266 5.066 1.00 1.30 H new ATOM 0 HB3 PRO A 31 9.440 1.322 5.777 1.00 1.30 H new ATOM 0 HG2 PRO A 31 9.528 -1.379 7.183 1.00 1.17 H new ATOM 0 HG3 PRO A 31 10.252 0.135 7.688 1.00 1.17 H new ATOM 0 HD2 PRO A 31 7.924 -0.624 8.805 1.00 1.02 H new ATOM 0 HD3 PRO A 31 8.155 1.063 8.390 1.00 1.02 H new ATOM 445 N GLU A 32 6.966 -2.164 5.024 1.00 1.02 N ATOM 446 CA GLU A 32 6.606 -3.217 4.059 1.00 1.04 C ATOM 447 C GLU A 32 5.370 -2.849 3.217 1.00 0.85 C ATOM 448 O GLU A 32 5.355 -3.083 2.006 1.00 0.77 O ATOM 449 CB GLU A 32 6.440 -4.597 4.733 1.00 1.27 C ATOM 450 CG GLU A 32 5.271 -4.726 5.722 1.00 2.91 C ATOM 451 CD GLU A 32 4.955 -6.196 6.036 1.00 3.86 C ATOM 452 OE1 GLU A 32 4.131 -6.799 5.305 1.00 4.96 O ATOM 453 OE2 GLU A 32 5.478 -6.756 7.028 1.00 4.24 O ATOM 0 H GLU A 32 6.975 -2.468 5.998 1.00 1.02 H new ATOM 0 HA GLU A 32 7.447 -3.293 3.370 1.00 1.04 H new ATOM 0 HB2 GLU A 32 6.315 -5.348 3.953 1.00 1.27 H new ATOM 0 HB3 GLU A 32 7.364 -4.836 5.260 1.00 1.27 H new ATOM 0 HG2 GLU A 32 5.515 -4.201 6.645 1.00 2.91 H new ATOM 0 HG3 GLU A 32 4.386 -4.244 5.305 1.00 2.91 H new ATOM 460 N THR A 33 4.376 -2.200 3.839 1.00 0.80 N ATOM 461 CA THR A 33 3.122 -1.789 3.185 1.00 0.75 C ATOM 462 C THR A 33 3.350 -0.603 2.251 1.00 0.66 C ATOM 463 O THR A 33 2.864 -0.595 1.124 1.00 0.62 O ATOM 464 CB THR A 33 2.023 -1.443 4.207 1.00 0.82 C ATOM 465 OG1 THR A 33 2.398 -0.355 5.027 1.00 0.80 O ATOM 466 CG2 THR A 33 1.671 -2.605 5.133 1.00 0.91 C ATOM 0 H THR A 33 4.419 -1.941 4.825 1.00 0.80 H new ATOM 0 HA THR A 33 2.783 -2.643 2.599 1.00 0.75 H new ATOM 0 HB THR A 33 1.154 -1.192 3.599 1.00 0.82 H new ATOM 0 HG1 THR A 33 1.678 -0.161 5.663 1.00 0.80 H new ATOM 0 HG21 THR A 33 0.891 -2.293 5.827 1.00 0.91 H new ATOM 0 HG22 THR A 33 1.314 -3.447 4.540 1.00 0.91 H new ATOM 0 HG23 THR A 33 2.557 -2.905 5.693 1.00 0.91 H new ATOM 474 N LYS A 34 4.166 0.365 2.688 1.00 0.72 N ATOM 475 CA LYS A 34 4.615 1.529 1.913 1.00 0.77 C ATOM 476 C LYS A 34 5.362 1.089 0.648 1.00 0.70 C ATOM 477 O LYS A 34 4.966 1.453 -0.459 1.00 0.71 O ATOM 478 CB LYS A 34 5.440 2.424 2.865 1.00 1.04 C ATOM 479 CG LYS A 34 6.427 3.360 2.160 1.00 1.03 C ATOM 480 CD LYS A 34 7.221 4.219 3.148 1.00 1.88 C ATOM 481 CE LYS A 34 8.250 5.047 2.372 1.00 2.00 C ATOM 482 NZ LYS A 34 9.244 5.661 3.276 1.00 3.55 N ATOM 0 H LYS A 34 4.548 0.358 3.634 1.00 0.72 H new ATOM 0 HA LYS A 34 3.776 2.116 1.539 1.00 0.77 H new ATOM 0 HB2 LYS A 34 4.755 3.024 3.464 1.00 1.04 H new ATOM 0 HB3 LYS A 34 5.993 1.786 3.555 1.00 1.04 H new ATOM 0 HG2 LYS A 34 7.118 2.769 1.559 1.00 1.03 H new ATOM 0 HG3 LYS A 34 5.882 4.009 1.474 1.00 1.03 H new ATOM 0 HD2 LYS A 34 6.549 4.875 3.701 1.00 1.88 H new ATOM 0 HD3 LYS A 34 7.722 3.586 3.880 1.00 1.88 H new ATOM 0 HE2 LYS A 34 8.759 4.411 1.648 1.00 2.00 H new ATOM 0 HE3 LYS A 34 7.740 5.827 1.807 1.00 2.00 H new ATOM 0 HZ1 LYS A 34 9.925 6.214 2.718 1.00 3.55 H new ATOM 0 HZ2 LYS A 34 8.760 6.287 3.951 1.00 3.55 H new ATOM 0 HZ3 LYS A 34 9.748 4.915 3.796 1.00 3.55 H new ATOM 496 N LYS A 35 6.390 0.242 0.795 1.00 0.66 N ATOM 497 CA LYS A 35 7.189 -0.278 -0.327 1.00 0.61 C ATOM 498 C LYS A 35 6.349 -1.111 -1.297 1.00 0.48 C ATOM 499 O LYS A 35 6.476 -0.930 -2.509 1.00 0.51 O ATOM 500 CB LYS A 35 8.386 -1.092 0.201 1.00 0.73 C ATOM 501 CG LYS A 35 9.711 -0.318 0.180 1.00 0.95 C ATOM 502 CD LYS A 35 9.766 0.902 1.108 1.00 1.08 C ATOM 503 CE LYS A 35 11.044 1.723 0.880 1.00 1.43 C ATOM 504 NZ LYS A 35 11.029 2.420 -0.432 1.00 2.42 N ATOM 0 H LYS A 35 6.694 -0.106 1.704 1.00 0.66 H new ATOM 0 HA LYS A 35 7.564 0.579 -0.887 1.00 0.61 H new ATOM 0 HB2 LYS A 35 8.177 -1.410 1.222 1.00 0.73 H new ATOM 0 HB3 LYS A 35 8.493 -1.996 -0.399 1.00 0.73 H new ATOM 0 HG2 LYS A 35 10.517 -1.000 0.453 1.00 0.95 H new ATOM 0 HG3 LYS A 35 9.905 0.012 -0.841 1.00 0.95 H new ATOM 0 HD2 LYS A 35 8.892 1.531 0.937 1.00 1.08 H new ATOM 0 HD3 LYS A 35 9.723 0.573 2.146 1.00 1.08 H new ATOM 0 HE2 LYS A 35 11.152 2.456 1.679 1.00 1.43 H new ATOM 0 HE3 LYS A 35 11.912 1.065 0.932 1.00 1.43 H new ATOM 0 HZ1 LYS A 35 11.790 3.128 -0.458 1.00 2.42 H new ATOM 0 HZ2 LYS A 35 11.174 1.728 -1.195 1.00 2.42 H new ATOM 0 HZ3 LYS A 35 10.112 2.893 -0.563 1.00 2.42 H new ATOM 518 N ALA A 36 5.454 -1.959 -0.785 1.00 0.44 N ATOM 519 CA ALA A 36 4.578 -2.764 -1.634 1.00 0.41 C ATOM 520 C ALA A 36 3.507 -1.926 -2.359 1.00 0.39 C ATOM 521 O ALA A 36 3.205 -2.233 -3.515 1.00 0.40 O ATOM 522 CB ALA A 36 3.975 -3.901 -0.810 1.00 0.52 C ATOM 0 H ALA A 36 5.318 -2.105 0.215 1.00 0.44 H new ATOM 0 HA ALA A 36 5.181 -3.195 -2.433 1.00 0.41 H new ATOM 0 HB1 ALA A 36 3.322 -4.502 -1.442 1.00 0.52 H new ATOM 0 HB2 ALA A 36 4.775 -4.528 -0.415 1.00 0.52 H new ATOM 0 HB3 ALA A 36 3.398 -3.485 0.016 1.00 0.52 H new ATOM 528 N ARG A 37 2.984 -0.850 -1.743 1.00 0.46 N ATOM 529 CA ARG A 37 2.077 0.113 -2.397 1.00 0.53 C ATOM 530 C ARG A 37 2.796 0.849 -3.523 1.00 0.54 C ATOM 531 O ARG A 37 2.326 0.814 -4.654 1.00 0.53 O ATOM 532 CB ARG A 37 1.481 1.096 -1.376 1.00 0.75 C ATOM 533 CG ARG A 37 0.297 1.862 -1.992 1.00 0.94 C ATOM 534 CD ARG A 37 -0.254 2.924 -1.037 1.00 1.14 C ATOM 535 NE ARG A 37 0.715 4.008 -0.810 1.00 1.78 N ATOM 536 CZ ARG A 37 0.895 5.081 -1.603 1.00 1.98 C ATOM 537 NH1 ARG A 37 0.130 5.296 -2.685 1.00 2.43 N ATOM 538 NH2 ARG A 37 1.864 5.957 -1.305 1.00 2.96 N ATOM 0 H ARG A 37 3.180 -0.622 -0.768 1.00 0.46 H new ATOM 0 HA ARG A 37 1.248 -0.444 -2.835 1.00 0.53 H new ATOM 0 HB2 ARG A 37 1.149 0.553 -0.491 1.00 0.75 H new ATOM 0 HB3 ARG A 37 2.247 1.800 -1.050 1.00 0.75 H new ATOM 0 HG2 ARG A 37 0.615 2.338 -2.920 1.00 0.94 H new ATOM 0 HG3 ARG A 37 -0.495 1.159 -2.250 1.00 0.94 H new ATOM 0 HD2 ARG A 37 -1.175 3.339 -1.447 1.00 1.14 H new ATOM 0 HD3 ARG A 37 -0.510 2.459 -0.085 1.00 1.14 H new ATOM 0 HE ARG A 37 1.302 3.940 0.021 1.00 1.78 H new ATOM 0 HH11 ARG A 37 -0.611 4.637 -2.925 1.00 2.43 H new ATOM 0 HH12 ARG A 37 0.290 6.118 -3.267 1.00 2.43 H new ATOM 0 HH21 ARG A 37 2.454 5.806 -0.486 1.00 2.96 H new ATOM 0 HH22 ARG A 37 2.012 6.775 -1.897 1.00 2.96 H new ATOM 552 N ASP A 38 3.946 1.458 -3.236 1.00 0.65 N ATOM 553 CA ASP A 38 4.713 2.227 -4.214 1.00 0.84 C ATOM 554 C ASP A 38 5.146 1.343 -5.390 1.00 0.81 C ATOM 555 O ASP A 38 4.994 1.757 -6.539 1.00 0.92 O ATOM 556 CB ASP A 38 5.913 2.925 -3.543 1.00 1.08 C ATOM 557 CG ASP A 38 5.514 4.146 -2.704 1.00 2.08 C ATOM 558 OD1 ASP A 38 4.752 5.007 -3.207 1.00 2.69 O ATOM 559 OD2 ASP A 38 5.972 4.278 -1.542 1.00 3.08 O ATOM 0 H ASP A 38 4.374 1.431 -2.311 1.00 0.65 H new ATOM 0 HA ASP A 38 4.069 3.008 -4.619 1.00 0.84 H new ATOM 0 HB2 ASP A 38 6.431 2.209 -2.906 1.00 1.08 H new ATOM 0 HB3 ASP A 38 6.620 3.237 -4.312 1.00 1.08 H new ATOM 564 N ALA A 39 5.571 0.101 -5.127 1.00 0.74 N ATOM 565 CA ALA A 39 5.869 -0.889 -6.162 1.00 0.81 C ATOM 566 C ALA A 39 4.625 -1.323 -6.957 1.00 0.75 C ATOM 567 O ALA A 39 4.696 -1.409 -8.180 1.00 0.91 O ATOM 568 CB ALA A 39 6.559 -2.092 -5.516 1.00 0.82 C ATOM 0 H ALA A 39 5.718 -0.246 -4.179 1.00 0.74 H new ATOM 0 HA ALA A 39 6.535 -0.424 -6.889 1.00 0.81 H new ATOM 0 HB1 ALA A 39 6.785 -2.836 -6.280 1.00 0.82 H new ATOM 0 HB2 ALA A 39 7.484 -1.768 -5.040 1.00 0.82 H new ATOM 0 HB3 ALA A 39 5.900 -2.531 -4.767 1.00 0.82 H new ATOM 574 N CYS A 40 3.470 -1.544 -6.319 1.00 0.55 N ATOM 575 CA CYS A 40 2.249 -1.936 -7.032 1.00 0.44 C ATOM 576 C CYS A 40 1.730 -0.793 -7.921 1.00 0.41 C ATOM 577 O CYS A 40 1.348 -1.022 -9.069 1.00 0.46 O ATOM 578 CB CYS A 40 1.195 -2.434 -6.031 1.00 0.35 C ATOM 579 SG CYS A 40 -0.247 -3.247 -6.777 1.00 0.49 S ATOM 0 H CYS A 40 3.355 -1.458 -5.309 1.00 0.55 H new ATOM 0 HA CYS A 40 2.479 -2.762 -7.705 1.00 0.44 H new ATOM 0 HB2 CYS A 40 1.671 -3.132 -5.342 1.00 0.35 H new ATOM 0 HB3 CYS A 40 0.850 -1.587 -5.438 1.00 0.35 H new ATOM 584 N ILE A 41 1.799 0.456 -7.447 1.00 0.46 N ATOM 585 CA ILE A 41 1.524 1.643 -8.270 1.00 0.56 C ATOM 586 C ILE A 41 2.556 1.788 -9.411 1.00 0.73 C ATOM 587 O ILE A 41 2.153 2.119 -10.528 1.00 0.76 O ATOM 588 CB ILE A 41 1.362 2.907 -7.385 1.00 0.74 C ATOM 589 CG1 ILE A 41 -0.066 3.056 -6.801 1.00 0.75 C ATOM 590 CG2 ILE A 41 1.599 4.211 -8.168 1.00 1.00 C ATOM 591 CD1 ILE A 41 -0.625 1.875 -6.004 1.00 0.66 C ATOM 0 H ILE A 41 2.047 0.674 -6.482 1.00 0.46 H new ATOM 0 HA ILE A 41 0.565 1.514 -8.771 1.00 0.56 H new ATOM 0 HB ILE A 41 2.104 2.763 -6.599 1.00 0.74 H new ATOM 0 HG12 ILE A 41 -0.076 3.934 -6.155 1.00 0.75 H new ATOM 0 HG13 ILE A 41 -0.748 3.259 -7.626 1.00 0.75 H new ATOM 0 HG21 ILE A 41 1.473 5.064 -7.501 1.00 1.00 H new ATOM 0 HG22 ILE A 41 2.611 4.213 -8.573 1.00 1.00 H new ATOM 0 HG23 ILE A 41 0.881 4.280 -8.985 1.00 1.00 H new ATOM 0 HD11 ILE A 41 -1.629 2.114 -5.655 1.00 0.66 H new ATOM 0 HD12 ILE A 41 -0.663 0.992 -6.641 1.00 0.66 H new ATOM 0 HD13 ILE A 41 0.019 1.677 -5.147 1.00 0.66 H new ATOM 603 N ILE A 42 3.845 1.466 -9.202 1.00 0.87 N ATOM 604 CA ILE A 42 4.851 1.461 -10.295 1.00 1.11 C ATOM 605 C ILE A 42 4.557 0.370 -11.337 1.00 1.15 C ATOM 606 O ILE A 42 4.542 0.650 -12.538 1.00 1.33 O ATOM 607 CB ILE A 42 6.297 1.355 -9.738 1.00 1.24 C ATOM 608 CG1 ILE A 42 6.796 2.693 -9.146 1.00 1.32 C ATOM 609 CG2 ILE A 42 7.327 0.843 -10.765 1.00 1.41 C ATOM 610 CD1 ILE A 42 7.067 3.834 -10.139 1.00 2.63 C ATOM 0 H ILE A 42 4.220 1.205 -8.290 1.00 0.87 H new ATOM 0 HA ILE A 42 4.774 2.419 -10.810 1.00 1.11 H new ATOM 0 HB ILE A 42 6.223 0.611 -8.945 1.00 1.24 H new ATOM 0 HG12 ILE A 42 6.058 3.040 -8.423 1.00 1.32 H new ATOM 0 HG13 ILE A 42 7.715 2.498 -8.594 1.00 1.32 H new ATOM 0 HG21 ILE A 42 8.312 0.797 -10.300 1.00 1.41 H new ATOM 0 HG22 ILE A 42 7.039 -0.152 -11.104 1.00 1.41 H new ATOM 0 HG23 ILE A 42 7.359 1.522 -11.617 1.00 1.41 H new ATOM 0 HD11 ILE A 42 7.411 4.714 -9.596 1.00 2.63 H new ATOM 0 HD12 ILE A 42 7.833 3.524 -10.850 1.00 2.63 H new ATOM 0 HD13 ILE A 42 6.150 4.074 -10.676 1.00 2.63 H new ATOM 622 N GLU A 43 4.276 -0.862 -10.917 1.00 1.06 N ATOM 623 CA GLU A 43 4.042 -1.994 -11.821 1.00 1.21 C ATOM 624 C GLU A 43 2.684 -1.911 -12.535 1.00 1.18 C ATOM 625 O GLU A 43 2.615 -2.018 -13.764 1.00 1.58 O ATOM 626 CB GLU A 43 4.142 -3.317 -11.041 1.00 1.26 C ATOM 627 CG GLU A 43 5.576 -3.655 -10.617 1.00 1.79 C ATOM 628 CD GLU A 43 5.725 -5.140 -10.269 1.00 2.12 C ATOM 629 OE1 GLU A 43 5.954 -5.964 -11.190 1.00 2.58 O ATOM 630 OE2 GLU A 43 5.632 -5.523 -9.077 1.00 3.02 O ATOM 0 H GLU A 43 4.203 -1.108 -9.930 1.00 1.06 H new ATOM 0 HA GLU A 43 4.813 -1.954 -12.591 1.00 1.21 H new ATOM 0 HB2 GLU A 43 3.511 -3.258 -10.154 1.00 1.26 H new ATOM 0 HB3 GLU A 43 3.751 -4.126 -11.657 1.00 1.26 H new ATOM 0 HG2 GLU A 43 6.264 -3.398 -11.422 1.00 1.79 H new ATOM 0 HG3 GLU A 43 5.854 -3.049 -9.755 1.00 1.79 H new ATOM 637 N LYS A 44 1.604 -1.719 -11.771 1.00 0.80 N ATOM 638 CA LYS A 44 0.211 -1.916 -12.208 1.00 0.77 C ATOM 639 C LYS A 44 -0.611 -0.619 -12.203 1.00 0.66 C ATOM 640 O LYS A 44 -1.408 -0.389 -13.118 1.00 0.91 O ATOM 641 CB LYS A 44 -0.460 -2.977 -11.311 1.00 0.92 C ATOM 642 CG LYS A 44 0.341 -4.274 -11.091 1.00 1.30 C ATOM 643 CD LYS A 44 -0.532 -5.350 -10.424 1.00 1.39 C ATOM 644 CE LYS A 44 0.219 -6.677 -10.242 1.00 1.97 C ATOM 645 NZ LYS A 44 0.933 -6.783 -8.946 1.00 3.11 N ATOM 0 H LYS A 44 1.673 -1.413 -10.801 1.00 0.80 H new ATOM 0 HA LYS A 44 0.240 -2.257 -13.243 1.00 0.77 H new ATOM 0 HB2 LYS A 44 -0.662 -2.528 -10.339 1.00 0.92 H new ATOM 0 HB3 LYS A 44 -1.424 -3.238 -11.748 1.00 0.92 H new ATOM 0 HG2 LYS A 44 0.714 -4.643 -12.047 1.00 1.30 H new ATOM 0 HG3 LYS A 44 1.211 -4.068 -10.468 1.00 1.30 H new ATOM 0 HD2 LYS A 44 -0.870 -4.990 -9.452 1.00 1.39 H new ATOM 0 HD3 LYS A 44 -1.423 -5.519 -11.029 1.00 1.39 H new ATOM 0 HE2 LYS A 44 -0.490 -7.500 -10.325 1.00 1.97 H new ATOM 0 HE3 LYS A 44 0.937 -6.792 -11.054 1.00 1.97 H new ATOM 0 HZ1 LYS A 44 1.417 -7.702 -8.890 1.00 3.11 H new ATOM 0 HZ2 LYS A 44 1.633 -6.018 -8.872 1.00 3.11 H new ATOM 0 HZ3 LYS A 44 0.250 -6.704 -8.166 1.00 3.11 H new ATOM 659 N GLY A 45 -0.402 0.227 -11.194 1.00 0.51 N ATOM 660 CA GLY A 45 -1.188 1.441 -10.941 1.00 0.60 C ATOM 661 C GLY A 45 -2.405 1.210 -10.034 1.00 0.73 C ATOM 662 O GLY A 45 -2.836 0.075 -9.825 1.00 0.92 O ATOM 0 H GLY A 45 0.340 0.085 -10.509 1.00 0.51 H new ATOM 0 HA2 GLY A 45 -0.543 2.192 -10.485 1.00 0.60 H new ATOM 0 HA3 GLY A 45 -1.528 1.848 -11.893 1.00 0.60 H new ATOM 666 N GLU A 46 -2.947 2.298 -9.476 1.00 0.91 N ATOM 667 CA GLU A 46 -3.902 2.290 -8.347 1.00 1.16 C ATOM 668 C GLU A 46 -5.104 1.344 -8.530 1.00 1.25 C ATOM 669 O GLU A 46 -5.498 0.656 -7.585 1.00 1.54 O ATOM 670 CB GLU A 46 -4.458 3.704 -8.107 1.00 1.50 C ATOM 671 CG GLU A 46 -3.395 4.737 -7.723 1.00 1.64 C ATOM 672 CD GLU A 46 -4.015 6.136 -7.625 1.00 2.34 C ATOM 673 OE1 GLU A 46 -4.560 6.515 -6.561 1.00 3.22 O ATOM 674 OE2 GLU A 46 -4.016 6.859 -8.652 1.00 3.12 O ATOM 0 H GLU A 46 -2.731 3.240 -9.803 1.00 0.91 H new ATOM 0 HA GLU A 46 -3.322 1.927 -7.498 1.00 1.16 H new ATOM 0 HB2 GLU A 46 -4.967 4.041 -9.010 1.00 1.50 H new ATOM 0 HB3 GLU A 46 -5.207 3.659 -7.317 1.00 1.50 H new ATOM 0 HG2 GLU A 46 -2.944 4.465 -6.769 1.00 1.64 H new ATOM 0 HG3 GLU A 46 -2.596 4.738 -8.465 1.00 1.64 H new ATOM 681 N GLU A 47 -5.663 1.281 -9.745 1.00 1.13 N ATOM 682 CA GLU A 47 -6.800 0.432 -10.135 1.00 1.32 C ATOM 683 C GLU A 47 -6.654 -1.052 -9.752 1.00 1.30 C ATOM 684 O GLU A 47 -7.646 -1.709 -9.424 1.00 1.90 O ATOM 685 CB GLU A 47 -7.023 0.553 -11.658 1.00 1.70 C ATOM 686 CG GLU A 47 -5.832 0.083 -12.513 1.00 2.79 C ATOM 687 CD GLU A 47 -6.069 0.286 -14.016 1.00 3.69 C ATOM 688 OE1 GLU A 47 -6.967 -0.377 -14.598 1.00 4.85 O ATOM 689 OE2 GLU A 47 -5.321 1.068 -14.653 1.00 4.02 O ATOM 0 H GLU A 47 -5.320 1.847 -10.521 1.00 1.13 H new ATOM 0 HA GLU A 47 -7.659 0.799 -9.573 1.00 1.32 H new ATOM 0 HB2 GLU A 47 -7.903 -0.029 -11.932 1.00 1.70 H new ATOM 0 HB3 GLU A 47 -7.240 1.593 -11.900 1.00 1.70 H new ATOM 0 HG2 GLU A 47 -4.937 0.628 -12.213 1.00 2.79 H new ATOM 0 HG3 GLU A 47 -5.643 -0.973 -12.318 1.00 2.79 H new ATOM 696 N HIS A 48 -5.427 -1.580 -9.761 1.00 1.08 N ATOM 697 CA HIS A 48 -5.135 -2.990 -9.492 1.00 1.09 C ATOM 698 C HIS A 48 -4.819 -3.275 -8.018 1.00 0.86 C ATOM 699 O HIS A 48 -4.914 -4.428 -7.593 1.00 1.03 O ATOM 700 CB HIS A 48 -3.971 -3.426 -10.392 1.00 1.33 C ATOM 701 CG HIS A 48 -4.363 -3.624 -11.836 1.00 1.81 C ATOM 702 ND1 HIS A 48 -5.273 -4.542 -12.297 1.00 3.07 N ATOM 703 CD2 HIS A 48 -3.869 -2.972 -12.934 1.00 2.74 C ATOM 704 CE1 HIS A 48 -5.332 -4.451 -13.633 1.00 3.00 C ATOM 705 NE2 HIS A 48 -4.477 -3.510 -14.076 1.00 2.72 N ATOM 0 H HIS A 48 -4.593 -1.028 -9.959 1.00 1.08 H new ATOM 0 HA HIS A 48 -6.032 -3.568 -9.716 1.00 1.09 H new ATOM 0 HB2 HIS A 48 -3.181 -2.677 -10.338 1.00 1.33 H new ATOM 0 HB3 HIS A 48 -3.554 -4.357 -10.007 1.00 1.33 H new ATOM 0 HD2 HIS A 48 -3.136 -2.179 -12.922 1.00 2.74 H new ATOM 0 HE1 HIS A 48 -5.974 -5.048 -14.264 1.00 3.00 H new ATOM 0 HE2 HIS A 48 -4.307 -3.243 -15.046 1.00 2.72 H new ATOM 713 N CYS A 49 -4.472 -2.248 -7.239 1.00 0.71 N ATOM 714 CA CYS A 49 -3.773 -2.368 -5.955 1.00 0.60 C ATOM 715 C CYS A 49 -4.665 -2.116 -4.724 1.00 0.60 C ATOM 716 O CYS A 49 -4.160 -1.765 -3.656 1.00 0.55 O ATOM 717 CB CYS A 49 -2.561 -1.425 -5.998 1.00 0.48 C ATOM 718 SG CYS A 49 -1.435 -1.713 -7.391 1.00 0.34 S ATOM 0 H CYS A 49 -4.675 -1.281 -7.491 1.00 0.71 H new ATOM 0 HA CYS A 49 -3.452 -3.402 -5.829 1.00 0.60 H new ATOM 0 HB2 CYS A 49 -2.918 -0.396 -6.042 1.00 0.48 H new ATOM 0 HB3 CYS A 49 -2.002 -1.529 -5.068 1.00 0.48 H new ATOM 723 N GLY A 50 -5.992 -2.236 -4.858 1.00 0.64 N ATOM 724 CA GLY A 50 -6.958 -1.811 -3.837 1.00 0.60 C ATOM 725 C GLY A 50 -6.800 -2.486 -2.468 1.00 0.49 C ATOM 726 O GLY A 50 -7.012 -1.833 -1.443 1.00 0.47 O ATOM 0 H GLY A 50 -6.430 -2.636 -5.688 1.00 0.64 H new ATOM 0 HA2 GLY A 50 -6.872 -0.732 -3.705 1.00 0.60 H new ATOM 0 HA3 GLY A 50 -7.964 -2.007 -4.207 1.00 0.60 H new ATOM 730 N HIS A 51 -6.376 -3.755 -2.411 1.00 0.52 N ATOM 731 CA HIS A 51 -6.122 -4.436 -1.134 1.00 0.51 C ATOM 732 C HIS A 51 -4.828 -3.939 -0.481 1.00 0.44 C ATOM 733 O HIS A 51 -4.790 -3.784 0.740 1.00 0.44 O ATOM 734 CB HIS A 51 -6.107 -5.962 -1.317 1.00 0.75 C ATOM 735 CG HIS A 51 -7.356 -6.494 -1.971 1.00 1.39 C ATOM 736 ND1 HIS A 51 -7.431 -7.135 -3.185 1.00 2.82 N ATOM 737 CD2 HIS A 51 -8.632 -6.385 -1.490 1.00 2.61 C ATOM 738 CE1 HIS A 51 -8.720 -7.411 -3.436 1.00 3.44 C ATOM 739 NE2 HIS A 51 -9.497 -6.944 -2.439 1.00 3.28 N ATOM 0 H HIS A 51 -6.201 -4.331 -3.234 1.00 0.52 H new ATOM 0 HA HIS A 51 -6.941 -4.190 -0.458 1.00 0.51 H new ATOM 0 HB2 HIS A 51 -5.242 -6.241 -1.919 1.00 0.75 H new ATOM 0 HB3 HIS A 51 -5.984 -6.437 -0.344 1.00 0.75 H new ATOM 0 HD2 HIS A 51 -8.921 -5.946 -0.546 1.00 2.61 H new ATOM 0 HE1 HIS A 51 -9.082 -7.932 -4.310 1.00 3.44 H new ATOM 0 HE2 HIS A 51 -10.515 -6.989 -2.386 1.00 3.28 H new ATOM 747 N LEU A 52 -3.805 -3.615 -1.283 1.00 0.54 N ATOM 748 CA LEU A 52 -2.552 -3.023 -0.812 1.00 0.54 C ATOM 749 C LEU A 52 -2.779 -1.605 -0.258 1.00 0.48 C ATOM 750 O LEU A 52 -2.317 -1.274 0.831 1.00 0.47 O ATOM 751 CB LEU A 52 -1.517 -3.014 -1.966 1.00 0.71 C ATOM 752 CG LEU A 52 -0.065 -3.300 -1.540 1.00 0.65 C ATOM 753 CD1 LEU A 52 0.359 -2.511 -0.302 1.00 0.76 C ATOM 754 CD2 LEU A 52 0.142 -4.791 -1.272 1.00 1.11 C ATOM 0 H LEU A 52 -3.828 -3.760 -2.292 1.00 0.54 H new ATOM 0 HA LEU A 52 -2.163 -3.629 0.006 1.00 0.54 H new ATOM 0 HB2 LEU A 52 -1.815 -3.756 -2.707 1.00 0.71 H new ATOM 0 HB3 LEU A 52 -1.551 -2.041 -2.457 1.00 0.71 H new ATOM 0 HG LEU A 52 0.559 -2.979 -2.374 1.00 0.65 H new ATOM 0 HD11 LEU A 52 1.391 -2.755 -0.051 1.00 0.76 H new ATOM 0 HD12 LEU A 52 0.278 -1.443 -0.506 1.00 0.76 H new ATOM 0 HD13 LEU A 52 -0.289 -2.771 0.535 1.00 0.76 H new ATOM 0 HD21 LEU A 52 1.175 -4.967 -0.973 1.00 1.11 H new ATOM 0 HD22 LEU A 52 -0.527 -5.114 -0.474 1.00 1.11 H new ATOM 0 HD23 LEU A 52 -0.075 -5.357 -2.178 1.00 1.11 H new ATOM 766 N ILE A 53 -3.533 -0.778 -0.987 1.00 0.51 N ATOM 767 CA ILE A 53 -3.888 0.594 -0.588 1.00 0.60 C ATOM 768 C ILE A 53 -4.701 0.575 0.717 1.00 0.52 C ATOM 769 O ILE A 53 -4.413 1.331 1.647 1.00 0.63 O ATOM 770 CB ILE A 53 -4.641 1.296 -1.735 1.00 0.75 C ATOM 771 CG1 ILE A 53 -3.703 1.472 -2.953 1.00 0.96 C ATOM 772 CG2 ILE A 53 -5.180 2.669 -1.293 1.00 0.96 C ATOM 773 CD1 ILE A 53 -4.486 1.703 -4.244 1.00 0.98 C ATOM 0 H ILE A 53 -3.924 -1.045 -1.890 1.00 0.51 H new ATOM 0 HA ILE A 53 -2.980 1.165 -0.393 1.00 0.60 H new ATOM 0 HB ILE A 53 -5.489 0.670 -2.013 1.00 0.75 H new ATOM 0 HG12 ILE A 53 -3.034 2.315 -2.778 1.00 0.96 H new ATOM 0 HG13 ILE A 53 -3.078 0.586 -3.061 1.00 0.96 H new ATOM 0 HG21 ILE A 53 -5.706 3.138 -2.124 1.00 0.96 H new ATOM 0 HG22 ILE A 53 -5.867 2.538 -0.457 1.00 0.96 H new ATOM 0 HG23 ILE A 53 -4.349 3.304 -0.984 1.00 0.96 H new ATOM 0 HD11 ILE A 53 -3.791 1.822 -5.075 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -5.135 0.848 -4.434 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -5.091 2.604 -4.146 1.00 0.98 H new ATOM 785 N GLU A 54 -5.673 -0.337 0.818 1.00 0.44 N ATOM 786 CA GLU A 54 -6.468 -0.521 2.039 1.00 0.58 C ATOM 787 C GLU A 54 -5.605 -0.959 3.235 1.00 0.55 C ATOM 788 O GLU A 54 -5.706 -0.391 4.323 1.00 0.68 O ATOM 789 CB GLU A 54 -7.582 -1.532 1.755 1.00 0.68 C ATOM 790 CG GLU A 54 -8.670 -1.531 2.830 1.00 1.06 C ATOM 791 CD GLU A 54 -9.698 -2.610 2.500 1.00 1.23 C ATOM 792 OE1 GLU A 54 -10.468 -2.423 1.525 1.00 2.24 O ATOM 793 OE2 GLU A 54 -9.714 -3.665 3.186 1.00 1.66 O ATOM 0 H GLU A 54 -5.931 -0.967 0.059 1.00 0.44 H new ATOM 0 HA GLU A 54 -6.906 0.437 2.319 1.00 0.58 H new ATOM 0 HB2 GLU A 54 -8.032 -1.308 0.788 1.00 0.68 H new ATOM 0 HB3 GLU A 54 -7.151 -2.530 1.682 1.00 0.68 H new ATOM 0 HG2 GLU A 54 -8.231 -1.717 3.810 1.00 1.06 H new ATOM 0 HG3 GLU A 54 -9.152 -0.554 2.877 1.00 1.06 H new ATOM 800 N ALA A 55 -4.697 -1.914 3.023 1.00 0.46 N ATOM 801 CA ALA A 55 -3.790 -2.411 4.057 1.00 0.52 C ATOM 802 C ALA A 55 -2.777 -1.344 4.504 1.00 0.45 C ATOM 803 O ALA A 55 -2.438 -1.291 5.689 1.00 0.48 O ATOM 804 CB ALA A 55 -3.088 -3.669 3.530 1.00 0.66 C ATOM 0 H ALA A 55 -4.570 -2.368 2.119 1.00 0.46 H new ATOM 0 HA ALA A 55 -4.370 -2.661 4.945 1.00 0.52 H new ATOM 0 HB1 ALA A 55 -2.408 -4.052 4.291 1.00 0.66 H new ATOM 0 HB2 ALA A 55 -3.833 -4.429 3.294 1.00 0.66 H new ATOM 0 HB3 ALA A 55 -2.524 -3.421 2.631 1.00 0.66 H new ATOM 810 N HIS A 56 -2.330 -0.473 3.591 1.00 0.48 N ATOM 811 CA HIS A 56 -1.472 0.678 3.878 1.00 0.59 C ATOM 812 C HIS A 56 -2.199 1.712 4.753 1.00 0.61 C ATOM 813 O HIS A 56 -1.679 2.059 5.815 1.00 0.63 O ATOM 814 CB HIS A 56 -0.965 1.279 2.555 1.00 0.68 C ATOM 815 CG HIS A 56 -0.054 2.477 2.702 1.00 0.97 C ATOM 816 ND1 HIS A 56 -0.352 3.779 2.360 1.00 1.33 N ATOM 817 CD2 HIS A 56 1.257 2.469 3.101 1.00 1.80 C ATOM 818 CE1 HIS A 56 0.749 4.525 2.531 1.00 2.14 C ATOM 819 NE2 HIS A 56 1.764 3.771 2.989 1.00 2.48 N ATOM 0 H HIS A 56 -2.564 -0.554 2.602 1.00 0.48 H new ATOM 0 HA HIS A 56 -0.607 0.350 4.455 1.00 0.59 H new ATOM 0 HB2 HIS A 56 -0.434 0.504 2.002 1.00 0.68 H new ATOM 0 HB3 HIS A 56 -1.826 1.568 1.952 1.00 0.68 H new ATOM 0 HD2 HIS A 56 1.807 1.605 3.444 1.00 1.80 H new ATOM 0 HE1 HIS A 56 0.812 5.584 2.329 1.00 2.14 H new ATOM 0 HE2 HIS A 56 2.710 4.083 3.210 1.00 2.48 H new ATOM 827 N LYS A 57 -3.418 2.151 4.387 1.00 0.69 N ATOM 828 CA LYS A 57 -4.174 3.123 5.207 1.00 0.82 C ATOM 829 C LYS A 57 -4.551 2.575 6.587 1.00 0.81 C ATOM 830 O LYS A 57 -4.453 3.290 7.581 1.00 0.90 O ATOM 831 CB LYS A 57 -5.384 3.696 4.447 1.00 0.93 C ATOM 832 CG LYS A 57 -6.536 2.709 4.187 1.00 0.89 C ATOM 833 CD LYS A 57 -7.811 3.373 3.643 1.00 1.21 C ATOM 834 CE LYS A 57 -7.567 4.090 2.313 1.00 2.37 C ATOM 835 NZ LYS A 57 -8.815 4.654 1.749 1.00 2.39 N ATOM 0 H LYS A 57 -3.899 1.853 3.538 1.00 0.69 H new ATOM 0 HA LYS A 57 -3.498 3.957 5.398 1.00 0.82 H new ATOM 0 HB2 LYS A 57 -5.776 4.543 5.010 1.00 0.93 H new ATOM 0 HB3 LYS A 57 -5.038 4.083 3.489 1.00 0.93 H new ATOM 0 HG2 LYS A 57 -6.201 1.952 3.478 1.00 0.89 H new ATOM 0 HG3 LYS A 57 -6.775 2.191 5.116 1.00 0.89 H new ATOM 0 HD2 LYS A 57 -8.584 2.616 3.509 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -8.187 4.087 4.375 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -6.842 4.890 2.460 1.00 2.37 H new ATOM 0 HE3 LYS A 57 -7.130 3.391 1.599 1.00 2.37 H new ATOM 0 HZ1 LYS A 57 -8.605 5.131 0.849 1.00 2.39 H new ATOM 0 HZ2 LYS A 57 -9.499 3.888 1.584 1.00 2.39 H new ATOM 0 HZ3 LYS A 57 -9.219 5.340 2.418 1.00 2.39 H new ATOM 849 N GLU A 58 -4.904 1.294 6.666 1.00 0.74 N ATOM 850 CA GLU A 58 -5.211 0.609 7.930 1.00 0.79 C ATOM 851 C GLU A 58 -3.969 0.443 8.823 1.00 0.73 C ATOM 852 O GLU A 58 -4.040 0.681 10.030 1.00 0.85 O ATOM 853 CB GLU A 58 -5.869 -0.743 7.632 1.00 0.90 C ATOM 854 CG GLU A 58 -7.321 -0.565 7.154 1.00 1.06 C ATOM 855 CD GLU A 58 -8.013 -1.890 6.815 1.00 1.29 C ATOM 856 OE1 GLU A 58 -7.337 -2.941 6.692 1.00 2.01 O ATOM 857 OE2 GLU A 58 -9.263 -1.904 6.680 1.00 2.24 O ATOM 0 H GLU A 58 -4.987 0.691 5.847 1.00 0.74 H new ATOM 0 HA GLU A 58 -5.907 1.231 8.492 1.00 0.79 H new ATOM 0 HB2 GLU A 58 -5.295 -1.269 6.869 1.00 0.90 H new ATOM 0 HB3 GLU A 58 -5.852 -1.363 8.528 1.00 0.90 H new ATOM 0 HG2 GLU A 58 -7.891 -0.053 7.929 1.00 1.06 H new ATOM 0 HG3 GLU A 58 -7.330 0.078 6.274 1.00 1.06 H new ATOM 864 N SER A 59 -2.804 0.153 8.235 1.00 0.63 N ATOM 865 CA SER A 59 -1.529 0.179 8.965 1.00 0.68 C ATOM 866 C SER A 59 -1.214 1.589 9.482 1.00 0.77 C ATOM 867 O SER A 59 -0.826 1.764 10.631 1.00 0.94 O ATOM 868 CB SER A 59 -0.401 -0.329 8.066 1.00 0.73 C ATOM 869 OG SER A 59 0.636 -0.867 8.857 1.00 1.44 O ATOM 0 H SER A 59 -2.716 -0.104 7.252 1.00 0.63 H new ATOM 0 HA SER A 59 -1.616 -0.479 9.830 1.00 0.68 H new ATOM 0 HB2 SER A 59 -0.782 -1.089 7.384 1.00 0.73 H new ATOM 0 HB3 SER A 59 -0.017 0.486 7.453 1.00 0.73 H new ATOM 0 HG SER A 59 1.355 -1.192 8.276 1.00 1.44 H new ATOM 875 N MET A 60 -1.473 2.626 8.680 1.00 0.79 N ATOM 876 CA MET A 60 -1.323 4.026 9.100 1.00 1.00 C ATOM 877 C MET A 60 -2.287 4.411 10.243 1.00 1.00 C ATOM 878 O MET A 60 -1.887 5.124 11.168 1.00 1.12 O ATOM 879 CB MET A 60 -1.460 4.940 7.866 1.00 1.18 C ATOM 880 CG MET A 60 -0.272 5.897 7.693 1.00 1.62 C ATOM 881 SD MET A 60 1.379 5.138 7.536 1.00 1.81 S ATOM 882 CE MET A 60 1.096 3.893 6.248 1.00 2.32 C ATOM 0 H MET A 60 -1.794 2.520 7.718 1.00 0.79 H new ATOM 0 HA MET A 60 -0.327 4.161 9.523 1.00 1.00 H new ATOM 0 HB2 MET A 60 -1.555 4.323 6.973 1.00 1.18 H new ATOM 0 HB3 MET A 60 -2.378 5.521 7.951 1.00 1.18 H new ATOM 0 HG2 MET A 60 -0.452 6.505 6.807 1.00 1.62 H new ATOM 0 HG3 MET A 60 -0.255 6.575 8.546 1.00 1.62 H new ATOM 0 HE1 MET A 60 2.054 3.530 5.876 1.00 2.32 H new ATOM 0 HE2 MET A 60 0.529 3.060 6.665 1.00 2.32 H new ATOM 0 HE3 MET A 60 0.534 4.339 5.428 1.00 2.32 H new ATOM 892 N ARG A 61 -3.521 3.873 10.256 1.00 0.95 N ATOM 893 CA ARG A 61 -4.442 3.925 11.414 1.00 1.04 C ATOM 894 C ARG A 61 -3.802 3.296 12.654 1.00 1.08 C ATOM 895 O ARG A 61 -3.864 3.900 13.728 1.00 1.30 O ATOM 896 CB ARG A 61 -5.814 3.333 11.029 1.00 1.06 C ATOM 897 CG ARG A 61 -6.739 2.959 12.206 1.00 1.21 C ATOM 898 CD ARG A 61 -6.572 1.515 12.704 1.00 2.07 C ATOM 899 NE ARG A 61 -7.104 0.546 11.734 1.00 2.48 N ATOM 900 CZ ARG A 61 -6.782 -0.758 11.662 1.00 3.89 C ATOM 901 NH1 ARG A 61 -5.851 -1.301 12.461 1.00 4.91 N ATOM 902 NH2 ARG A 61 -7.412 -1.537 10.772 1.00 4.72 N ATOM 0 H ARG A 61 -3.915 3.383 9.453 1.00 0.95 H new ATOM 0 HA ARG A 61 -4.631 4.962 11.691 1.00 1.04 H new ATOM 0 HB2 ARG A 61 -6.335 4.053 10.397 1.00 1.06 H new ATOM 0 HB3 ARG A 61 -5.647 2.441 10.425 1.00 1.06 H new ATOM 0 HG2 ARG A 61 -6.548 3.641 13.034 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -7.775 3.109 11.901 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -5.516 1.310 12.883 1.00 2.07 H new ATOM 0 HD3 ARG A 61 -7.086 1.396 13.658 1.00 2.07 H new ATOM 0 HE ARG A 61 -7.779 0.895 11.053 1.00 2.48 H new ATOM 0 HH11 ARG A 61 -5.366 -0.722 13.146 1.00 4.91 H new ATOM 0 HH12 ARG A 61 -5.628 -2.293 12.383 1.00 4.91 H new ATOM 0 HH21 ARG A 61 -8.125 -1.139 10.161 1.00 4.72 H new ATOM 0 HH22 ARG A 61 -7.178 -2.528 10.706 1.00 4.72 H new ATOM 916 N ALA A 62 -3.139 2.152 12.492 1.00 0.91 N ATOM 917 CA ALA A 62 -2.439 1.440 13.567 1.00 0.91 C ATOM 918 C ALA A 62 -1.175 2.154 14.106 1.00 1.07 C ATOM 919 O ALA A 62 -0.759 1.862 15.227 1.00 1.17 O ATOM 920 CB ALA A 62 -2.142 0.006 13.108 1.00 0.86 C ATOM 0 H ALA A 62 -3.070 1.681 11.590 1.00 0.91 H new ATOM 0 HA ALA A 62 -3.109 1.425 14.427 1.00 0.91 H new ATOM 0 HB1 ALA A 62 -1.622 -0.530 13.902 1.00 0.86 H new ATOM 0 HB2 ALA A 62 -3.078 -0.504 12.879 1.00 0.86 H new ATOM 0 HB3 ALA A 62 -1.515 0.032 12.217 1.00 0.86 H new ATOM 926 N LEU A 63 -0.596 3.131 13.389 1.00 1.20 N ATOM 927 CA LEU A 63 0.421 4.035 13.964 1.00 1.45 C ATOM 928 C LEU A 63 -0.214 5.201 14.739 1.00 1.66 C ATOM 929 O LEU A 63 0.382 5.715 15.687 1.00 1.91 O ATOM 930 CB LEU A 63 1.391 4.565 12.886 1.00 1.47 C ATOM 931 CG LEU A 63 2.534 3.639 12.420 1.00 1.56 C ATOM 932 CD1 LEU A 63 3.334 3.029 13.572 1.00 1.86 C ATOM 933 CD2 LEU A 63 2.046 2.516 11.515 1.00 1.51 C ATOM 0 H LEU A 63 -0.813 3.317 12.410 1.00 1.20 H new ATOM 0 HA LEU A 63 0.996 3.440 14.673 1.00 1.45 H new ATOM 0 HB2 LEU A 63 0.801 4.834 12.010 1.00 1.47 H new ATOM 0 HB3 LEU A 63 1.839 5.484 13.263 1.00 1.47 H new ATOM 0 HG LEU A 63 3.194 4.297 11.855 1.00 1.56 H new ATOM 0 HD11 LEU A 63 4.120 2.390 13.171 1.00 1.86 H new ATOM 0 HD12 LEU A 63 3.782 3.826 14.166 1.00 1.86 H new ATOM 0 HD13 LEU A 63 2.671 2.436 14.202 1.00 1.86 H new ATOM 0 HD21 LEU A 63 2.891 1.896 11.217 1.00 1.51 H new ATOM 0 HD22 LEU A 63 1.319 1.906 12.052 1.00 1.51 H new ATOM 0 HD23 LEU A 63 1.578 2.941 10.627 1.00 1.51 H new