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 140:sc= 0.285 USER MOD Set 1.2: A 56 HIS : no HD1:sc= -0.021 X(o=0.57,f=0.42) USER MOD Set 1.3: A 59 SER OG : rot -169:sc= 0.309 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0695 K(o=0.07,f=-1.1) USER MOD Single : A 51 HIS : no HE2:sc= 0.391 K(o=0.39,f=-1.5) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.084 0.036 7.404 1.00 1.11 N ATOM 432 CA PRO A 31 7.442 0.720 6.149 1.00 1.10 C ATOM 433 C PRO A 31 7.369 -0.186 4.905 1.00 0.82 C ATOM 434 O PRO A 31 7.180 0.304 3.787 1.00 1.02 O ATOM 435 CB PRO A 31 8.858 1.264 6.374 1.00 1.20 C ATOM 436 CG PRO A 31 9.434 0.314 7.421 1.00 0.92 C ATOM 437 CD PRO A 31 8.226 0.022 8.303 1.00 1.10 C ATOM 0 HA PRO A 31 6.724 1.511 5.932 1.00 1.10 H new ATOM 0 HB2 PRO A 31 9.444 1.254 5.455 1.00 1.20 H new ATOM 0 HB3 PRO A 31 8.842 2.294 6.730 1.00 1.20 H new ATOM 0 HG2 PRO A 31 9.835 -0.593 6.969 1.00 0.92 H new ATOM 0 HG3 PRO A 31 10.246 0.775 7.984 1.00 0.92 H new ATOM 0 HD2 PRO A 31 8.325 -0.944 8.799 1.00 1.10 H new ATOM 0 HD3 PRO A 31 8.120 0.773 9.086 1.00 1.10 H new ATOM 445 N GLU A 32 7.426 -1.509 5.084 1.00 0.55 N ATOM 446 CA GLU A 32 7.217 -2.477 4.004 1.00 0.52 C ATOM 447 C GLU A 32 5.868 -2.314 3.286 1.00 0.49 C ATOM 448 O GLU A 32 5.789 -2.671 2.109 1.00 0.46 O ATOM 449 CB GLU A 32 7.305 -3.907 4.554 1.00 0.64 C ATOM 450 CG GLU A 32 8.708 -4.293 5.036 1.00 1.91 C ATOM 451 CD GLU A 32 8.723 -5.754 5.499 1.00 2.38 C ATOM 452 OE1 GLU A 32 8.164 -6.052 6.581 1.00 2.68 O ATOM 453 OE2 GLU A 32 9.207 -6.635 4.744 1.00 3.76 O ATOM 0 H GLU A 32 7.620 -1.941 5.988 1.00 0.55 H new ATOM 0 HA GLU A 32 8.004 -2.285 3.275 1.00 0.52 H new ATOM 0 HB2 GLU A 32 6.604 -4.013 5.382 1.00 0.64 H new ATOM 0 HB3 GLU A 32 6.991 -4.606 3.779 1.00 0.64 H new ATOM 0 HG2 GLU A 32 9.429 -4.151 4.231 1.00 1.91 H new ATOM 0 HG3 GLU A 32 9.012 -3.641 5.855 1.00 1.91 H new ATOM 460 N THR A 33 4.826 -1.758 3.927 1.00 0.54 N ATOM 461 CA THR A 33 3.495 -1.626 3.310 1.00 0.55 C ATOM 462 C THR A 33 3.482 -0.466 2.327 1.00 0.60 C ATOM 463 O THR A 33 2.978 -0.606 1.213 1.00 0.56 O ATOM 464 CB THR A 33 2.360 -1.439 4.335 1.00 0.68 C ATOM 465 OG1 THR A 33 2.534 -0.243 5.059 1.00 0.75 O ATOM 466 CG2 THR A 33 2.252 -2.603 5.318 1.00 0.71 C ATOM 0 H THR A 33 4.881 -1.391 4.877 1.00 0.54 H new ATOM 0 HA THR A 33 3.308 -2.567 2.792 1.00 0.55 H new ATOM 0 HB THR A 33 1.436 -1.399 3.759 1.00 0.68 H new ATOM 0 HG1 THR A 33 1.665 0.192 5.185 1.00 0.75 H new ATOM 0 HG21 THR A 33 1.436 -2.416 6.016 1.00 0.71 H new ATOM 0 HG22 THR A 33 2.057 -3.525 4.770 1.00 0.71 H new ATOM 0 HG23 THR A 33 3.186 -2.700 5.871 1.00 0.71 H new ATOM 474 N LYS A 34 4.121 0.657 2.684 1.00 0.74 N ATOM 475 CA LYS A 34 4.283 1.803 1.787 1.00 0.91 C ATOM 476 C LYS A 34 5.259 1.509 0.641 1.00 0.82 C ATOM 477 O LYS A 34 4.949 1.825 -0.507 1.00 0.79 O ATOM 478 CB LYS A 34 4.592 3.083 2.581 1.00 1.34 C ATOM 479 CG LYS A 34 5.974 3.201 3.234 1.00 1.75 C ATOM 480 CD LYS A 34 6.246 4.636 3.708 1.00 2.22 C ATOM 481 CE LYS A 34 7.711 4.780 4.125 1.00 3.06 C ATOM 482 NZ LYS A 34 8.083 6.195 4.335 1.00 4.07 N ATOM 0 H LYS A 34 4.539 0.793 3.604 1.00 0.74 H new ATOM 0 HA LYS A 34 3.332 1.989 1.287 1.00 0.91 H new ATOM 0 HB2 LYS A 34 4.465 3.933 1.910 1.00 1.34 H new ATOM 0 HB3 LYS A 34 3.841 3.181 3.365 1.00 1.34 H new ATOM 0 HG2 LYS A 34 6.038 2.518 4.081 1.00 1.75 H new ATOM 0 HG3 LYS A 34 6.742 2.899 2.522 1.00 1.75 H new ATOM 0 HD2 LYS A 34 6.015 5.341 2.910 1.00 2.22 H new ATOM 0 HD3 LYS A 34 5.595 4.880 4.547 1.00 2.22 H new ATOM 0 HE2 LYS A 34 7.885 4.218 5.043 1.00 3.06 H new ATOM 0 HE3 LYS A 34 8.352 4.345 3.358 1.00 3.06 H new ATOM 0 HZ1 LYS A 34 9.083 6.253 4.616 1.00 4.07 H new ATOM 0 HZ2 LYS A 34 7.940 6.726 3.452 1.00 4.07 H new ATOM 0 HZ3 LYS A 34 7.488 6.603 5.084 1.00 4.07 H new ATOM 496 N LYS A 35 6.350 0.769 0.898 1.00 0.83 N ATOM 497 CA LYS A 35 7.235 0.258 -0.171 1.00 0.83 C ATOM 498 C LYS A 35 6.515 -0.717 -1.121 1.00 0.66 C ATOM 499 O LYS A 35 6.711 -0.637 -2.338 1.00 0.67 O ATOM 500 CB LYS A 35 8.494 -0.395 0.435 1.00 0.94 C ATOM 501 CG LYS A 35 9.683 0.568 0.599 1.00 1.27 C ATOM 502 CD LYS A 35 9.547 1.573 1.756 1.00 1.45 C ATOM 503 CE LYS A 35 10.877 2.306 1.983 1.00 1.89 C ATOM 504 NZ LYS A 35 11.086 3.383 0.992 1.00 2.65 N ATOM 0 H LYS A 35 6.644 0.509 1.839 1.00 0.83 H new ATOM 0 HA LYS A 35 7.536 1.116 -0.773 1.00 0.83 H new ATOM 0 HB2 LYS A 35 8.241 -0.812 1.410 1.00 0.94 H new ATOM 0 HB3 LYS A 35 8.799 -1.228 -0.199 1.00 0.94 H new ATOM 0 HG2 LYS A 35 10.589 -0.019 0.751 1.00 1.27 H new ATOM 0 HG3 LYS A 35 9.814 1.122 -0.331 1.00 1.27 H new ATOM 0 HD2 LYS A 35 8.761 2.293 1.531 1.00 1.45 H new ATOM 0 HD3 LYS A 35 9.251 1.052 2.667 1.00 1.45 H new ATOM 0 HE2 LYS A 35 10.892 2.728 2.988 1.00 1.89 H new ATOM 0 HE3 LYS A 35 11.700 1.593 1.924 1.00 1.89 H new ATOM 0 HZ1 LYS A 35 11.994 3.854 1.178 1.00 2.65 H new ATOM 0 HZ2 LYS A 35 11.097 2.977 0.035 1.00 2.65 H new ATOM 0 HZ3 LYS A 35 10.315 4.077 1.065 1.00 2.65 H new ATOM 518 N ALA A 36 5.656 -1.594 -0.596 1.00 0.54 N ATOM 519 CA ALA A 36 4.835 -2.505 -1.400 1.00 0.45 C ATOM 520 C ALA A 36 3.708 -1.780 -2.164 1.00 0.39 C ATOM 521 O ALA A 36 3.341 -2.226 -3.256 1.00 0.35 O ATOM 522 CB ALA A 36 4.277 -3.608 -0.493 1.00 0.44 C ATOM 0 H ALA A 36 5.509 -1.693 0.408 1.00 0.54 H new ATOM 0 HA ALA A 36 5.471 -2.947 -2.167 1.00 0.45 H new ATOM 0 HB1 ALA A 36 3.665 -4.290 -1.084 1.00 0.44 H new ATOM 0 HB2 ALA A 36 5.102 -4.159 -0.041 1.00 0.44 H new ATOM 0 HB3 ALA A 36 3.667 -3.160 0.291 1.00 0.44 H new ATOM 528 N ARG A 37 3.188 -0.659 -1.635 1.00 0.46 N ATOM 529 CA ARG A 37 2.220 0.208 -2.328 1.00 0.50 C ATOM 530 C ARG A 37 2.874 0.944 -3.490 1.00 0.56 C ATOM 531 O ARG A 37 2.348 0.865 -4.591 1.00 0.56 O ATOM 532 CB ARG A 37 1.527 1.181 -1.359 1.00 0.74 C ATOM 533 CG ARG A 37 0.263 1.750 -2.030 1.00 0.97 C ATOM 534 CD ARG A 37 -0.457 2.791 -1.175 1.00 1.17 C ATOM 535 NE ARG A 37 0.322 4.037 -1.084 1.00 1.69 N ATOM 536 CZ ARG A 37 -0.188 5.275 -0.962 1.00 2.16 C ATOM 537 NH1 ARG A 37 -1.510 5.493 -0.876 1.00 2.75 N ATOM 538 NH2 ARG A 37 0.649 6.321 -0.924 1.00 2.92 N ATOM 0 H ARG A 37 3.431 -0.326 -0.702 1.00 0.46 H new ATOM 0 HA ARG A 37 1.443 -0.436 -2.740 1.00 0.50 H new ATOM 0 HB2 ARG A 37 1.262 0.666 -0.435 1.00 0.74 H new ATOM 0 HB3 ARG A 37 2.206 1.990 -1.090 1.00 0.74 H new ATOM 0 HG2 ARG A 37 0.538 2.200 -2.984 1.00 0.97 H new ATOM 0 HG3 ARG A 37 -0.423 0.932 -2.249 1.00 0.97 H new ATOM 0 HD2 ARG A 37 -1.437 3.002 -1.603 1.00 1.17 H new ATOM 0 HD3 ARG A 37 -0.626 2.391 -0.175 1.00 1.17 H new ATOM 0 HE ARG A 37 1.338 3.954 -1.116 1.00 1.69 H new ATOM 0 HH11 ARG A 37 -2.159 4.707 -0.902 1.00 2.75 H new ATOM 0 HH12 ARG A 37 -1.865 6.445 -0.784 1.00 2.75 H new ATOM 0 HH21 ARG A 37 1.656 6.171 -0.987 1.00 2.92 H new ATOM 0 HH22 ARG A 37 0.279 7.267 -0.832 1.00 2.92 H new ATOM 552 N ASP A 38 4.036 1.567 -3.276 1.00 0.67 N ATOM 553 CA ASP A 38 4.849 2.184 -4.330 1.00 0.75 C ATOM 554 C ASP A 38 5.133 1.170 -5.446 1.00 0.70 C ATOM 555 O ASP A 38 4.890 1.452 -6.615 1.00 0.74 O ATOM 556 CB ASP A 38 6.194 2.682 -3.765 1.00 0.82 C ATOM 557 CG ASP A 38 6.137 3.931 -2.883 1.00 1.73 C ATOM 558 OD1 ASP A 38 5.078 4.590 -2.772 1.00 3.04 O ATOM 559 OD2 ASP A 38 7.205 4.297 -2.330 1.00 2.53 O ATOM 0 H ASP A 38 4.447 1.659 -2.347 1.00 0.67 H new ATOM 0 HA ASP A 38 4.288 3.029 -4.729 1.00 0.75 H new ATOM 0 HB2 ASP A 38 6.642 1.874 -3.186 1.00 0.82 H new ATOM 0 HB3 ASP A 38 6.863 2.884 -4.602 1.00 0.82 H new ATOM 564 N ALA A 39 5.563 -0.043 -5.084 1.00 0.65 N ATOM 565 CA ALA A 39 5.831 -1.110 -6.041 1.00 0.67 C ATOM 566 C ALA A 39 4.575 -1.512 -6.832 1.00 0.61 C ATOM 567 O ALA A 39 4.635 -1.601 -8.055 1.00 0.77 O ATOM 568 CB ALA A 39 6.436 -2.298 -5.288 1.00 0.68 C ATOM 0 H ALA A 39 5.734 -0.309 -4.114 1.00 0.65 H new ATOM 0 HA ALA A 39 6.542 -0.751 -6.785 1.00 0.67 H new ATOM 0 HB1 ALA A 39 6.643 -3.106 -5.989 1.00 0.68 H new ATOM 0 HB2 ALA A 39 7.364 -1.989 -4.806 1.00 0.68 H new ATOM 0 HB3 ALA A 39 5.733 -2.646 -4.531 1.00 0.68 H new ATOM 574 N CYS A 40 3.427 -1.698 -6.172 1.00 0.43 N ATOM 575 CA CYS A 40 2.183 -2.066 -6.857 1.00 0.34 C ATOM 576 C CYS A 40 1.667 -0.931 -7.763 1.00 0.33 C ATOM 577 O CYS A 40 1.302 -1.171 -8.915 1.00 0.36 O ATOM 578 CB CYS A 40 1.142 -2.508 -5.816 1.00 0.28 C ATOM 579 SG CYS A 40 -0.304 -3.370 -6.496 1.00 0.40 S ATOM 0 H CYS A 40 3.333 -1.599 -5.161 1.00 0.43 H new ATOM 0 HA CYS A 40 2.380 -2.905 -7.524 1.00 0.34 H new ATOM 0 HB2 CYS A 40 1.629 -3.162 -5.092 1.00 0.28 H new ATOM 0 HB3 CYS A 40 0.799 -1.629 -5.271 1.00 0.28 H new ATOM 584 N ILE A 41 1.702 0.321 -7.299 1.00 0.44 N ATOM 585 CA ILE A 41 1.335 1.492 -8.110 1.00 0.62 C ATOM 586 C ILE A 41 2.296 1.661 -9.299 1.00 0.76 C ATOM 587 O ILE A 41 1.831 1.993 -10.389 1.00 0.83 O ATOM 588 CB ILE A 41 1.195 2.752 -7.219 1.00 0.82 C ATOM 589 CG1 ILE A 41 -0.233 2.905 -6.637 1.00 0.87 C ATOM 590 CG2 ILE A 41 1.487 4.061 -7.969 1.00 1.06 C ATOM 591 CD1 ILE A 41 -0.789 1.697 -5.877 1.00 0.79 C ATOM 0 H ILE A 41 1.986 0.555 -6.348 1.00 0.44 H new ATOM 0 HA ILE A 41 0.352 1.333 -8.553 1.00 0.62 H new ATOM 0 HB ILE A 41 1.931 2.594 -6.430 1.00 0.82 H new ATOM 0 HG12 ILE A 41 -0.239 3.764 -5.966 1.00 0.87 H new ATOM 0 HG13 ILE A 41 -0.913 3.136 -7.456 1.00 0.87 H new ATOM 0 HG21 ILE A 41 1.371 4.904 -7.288 1.00 1.06 H new ATOM 0 HG22 ILE A 41 2.507 4.041 -8.352 1.00 1.06 H new ATOM 0 HG23 ILE A 41 0.790 4.167 -8.800 1.00 1.06 H new ATOM 0 HD11 ILE A 41 -1.793 1.924 -5.518 1.00 0.79 H new ATOM 0 HD12 ILE A 41 -0.828 0.835 -6.543 1.00 0.79 H new ATOM 0 HD13 ILE A 41 -0.143 1.472 -5.029 1.00 0.79 H new ATOM 603 N ILE A 42 3.592 1.349 -9.159 1.00 0.86 N ATOM 604 CA ILE A 42 4.529 1.358 -10.302 1.00 1.08 C ATOM 605 C ILE A 42 4.226 0.207 -11.282 1.00 1.03 C ATOM 606 O ILE A 42 4.089 0.435 -12.490 1.00 1.22 O ATOM 607 CB ILE A 42 5.997 1.361 -9.801 1.00 1.27 C ATOM 608 CG1 ILE A 42 6.330 2.745 -9.192 1.00 1.44 C ATOM 609 CG2 ILE A 42 6.996 1.039 -10.932 1.00 1.55 C ATOM 610 CD1 ILE A 42 7.612 2.768 -8.349 1.00 1.95 C ATOM 0 H ILE A 42 4.019 1.087 -8.270 1.00 0.86 H new ATOM 0 HA ILE A 42 4.387 2.279 -10.867 1.00 1.08 H new ATOM 0 HB ILE A 42 6.093 0.582 -9.045 1.00 1.27 H new ATOM 0 HG12 ILE A 42 6.426 3.471 -9.999 1.00 1.44 H new ATOM 0 HG13 ILE A 42 5.494 3.067 -8.571 1.00 1.44 H new ATOM 0 HG21 ILE A 42 8.011 1.052 -10.535 1.00 1.55 H new ATOM 0 HG22 ILE A 42 6.778 0.052 -11.340 1.00 1.55 H new ATOM 0 HG23 ILE A 42 6.905 1.785 -11.721 1.00 1.55 H new ATOM 0 HD11 ILE A 42 7.773 3.773 -7.959 1.00 1.95 H new ATOM 0 HD12 ILE A 42 7.514 2.068 -7.519 1.00 1.95 H new ATOM 0 HD13 ILE A 42 8.460 2.479 -8.969 1.00 1.95 H new ATOM 622 N GLU A 43 4.064 -1.020 -10.789 1.00 0.90 N ATOM 623 CA GLU A 43 3.933 -2.224 -11.621 1.00 1.02 C ATOM 624 C GLU A 43 2.539 -2.424 -12.239 1.00 0.87 C ATOM 625 O GLU A 43 2.444 -3.037 -13.307 1.00 1.10 O ATOM 626 CB GLU A 43 4.320 -3.462 -10.793 1.00 1.27 C ATOM 627 CG GLU A 43 5.805 -3.493 -10.398 1.00 2.01 C ATOM 628 CD GLU A 43 6.515 -4.759 -10.880 1.00 2.57 C ATOM 629 OE1 GLU A 43 6.824 -4.863 -12.094 1.00 3.53 O ATOM 630 OE2 GLU A 43 6.833 -5.637 -10.044 1.00 3.29 O ATOM 0 H GLU A 43 4.019 -1.213 -9.788 1.00 0.90 H new ATOM 0 HA GLU A 43 4.611 -2.086 -12.463 1.00 1.02 H new ATOM 0 HB2 GLU A 43 3.711 -3.490 -9.890 1.00 1.27 H new ATOM 0 HB3 GLU A 43 4.085 -4.360 -11.364 1.00 1.27 H new ATOM 0 HG2 GLU A 43 6.306 -2.619 -10.814 1.00 2.01 H new ATOM 0 HG3 GLU A 43 5.890 -3.423 -9.314 1.00 2.01 H new ATOM 637 N LYS A 44 1.471 -1.932 -11.593 1.00 0.64 N ATOM 638 CA LYS A 44 0.064 -2.149 -11.991 1.00 0.67 C ATOM 639 C LYS A 44 -0.825 -0.895 -12.013 1.00 0.59 C ATOM 640 O LYS A 44 -1.773 -0.847 -12.801 1.00 0.87 O ATOM 641 CB LYS A 44 -0.604 -3.169 -11.055 1.00 0.87 C ATOM 642 CG LYS A 44 0.187 -4.435 -10.701 1.00 1.23 C ATOM 643 CD LYS A 44 -0.774 -5.474 -10.111 1.00 1.26 C ATOM 644 CE LYS A 44 -0.082 -6.824 -9.921 1.00 1.81 C ATOM 645 NZ LYS A 44 -1.081 -7.903 -9.757 1.00 2.27 N ATOM 0 H LYS A 44 1.560 -1.356 -10.756 1.00 0.64 H new ATOM 0 HA LYS A 44 0.137 -2.505 -13.019 1.00 0.67 H new ATOM 0 HB2 LYS A 44 -0.853 -2.658 -10.125 1.00 0.87 H new ATOM 0 HB3 LYS A 44 -1.545 -3.478 -11.511 1.00 0.87 H new ATOM 0 HG2 LYS A 44 0.675 -4.835 -11.590 1.00 1.23 H new ATOM 0 HG3 LYS A 44 0.974 -4.200 -9.984 1.00 1.23 H new ATOM 0 HD2 LYS A 44 -1.153 -5.119 -9.153 1.00 1.26 H new ATOM 0 HD3 LYS A 44 -1.634 -5.593 -10.770 1.00 1.26 H new ATOM 0 HE2 LYS A 44 0.554 -7.037 -10.781 1.00 1.81 H new ATOM 0 HE3 LYS A 44 0.567 -6.786 -9.046 1.00 1.81 H new ATOM 0 HZ1 LYS A 44 -0.592 -8.812 -9.629 1.00 2.27 H new ATOM 0 HZ2 LYS A 44 -1.670 -7.707 -8.923 1.00 2.27 H new ATOM 0 HZ3 LYS A 44 -1.683 -7.950 -10.603 1.00 2.27 H new ATOM 659 N GLY A 45 -0.556 0.098 -11.166 1.00 0.49 N ATOM 660 CA GLY A 45 -1.388 1.306 -11.027 1.00 0.66 C ATOM 661 C GLY A 45 -2.550 1.180 -10.028 1.00 0.80 C ATOM 662 O GLY A 45 -2.871 0.099 -9.538 1.00 0.84 O ATOM 0 H GLY A 45 0.254 0.092 -10.547 1.00 0.49 H new ATOM 0 HA2 GLY A 45 -0.751 2.135 -10.718 1.00 0.66 H new ATOM 0 HA3 GLY A 45 -1.795 1.564 -12.005 1.00 0.66 H new ATOM 666 N GLU A 46 -3.194 2.308 -9.712 1.00 1.05 N ATOM 667 CA GLU A 46 -4.150 2.427 -8.591 1.00 1.24 C ATOM 668 C GLU A 46 -5.399 1.533 -8.749 1.00 1.27 C ATOM 669 O GLU A 46 -5.978 1.079 -7.761 1.00 1.43 O ATOM 670 CB GLU A 46 -4.610 3.891 -8.442 1.00 1.54 C ATOM 671 CG GLU A 46 -3.481 4.902 -8.168 1.00 1.71 C ATOM 672 CD GLU A 46 -3.992 6.351 -8.045 1.00 2.42 C ATOM 673 OE1 GLU A 46 -5.072 6.683 -8.595 1.00 3.71 O ATOM 674 OE2 GLU A 46 -3.314 7.199 -7.417 1.00 2.59 O ATOM 0 H GLU A 46 -3.069 3.178 -10.230 1.00 1.05 H new ATOM 0 HA GLU A 46 -3.615 2.090 -7.703 1.00 1.24 H new ATOM 0 HB2 GLU A 46 -5.130 4.187 -9.353 1.00 1.54 H new ATOM 0 HB3 GLU A 46 -5.334 3.948 -7.629 1.00 1.54 H new ATOM 0 HG2 GLU A 46 -2.966 4.624 -7.248 1.00 1.71 H new ATOM 0 HG3 GLU A 46 -2.748 4.847 -8.973 1.00 1.71 H new ATOM 681 N GLU A 47 -5.810 1.253 -9.989 1.00 1.24 N ATOM 682 CA GLU A 47 -6.983 0.430 -10.330 1.00 1.41 C ATOM 683 C GLU A 47 -6.763 -1.093 -10.202 1.00 1.37 C ATOM 684 O GLU A 47 -7.687 -1.878 -10.427 1.00 1.96 O ATOM 685 CB GLU A 47 -7.513 0.833 -11.720 1.00 1.57 C ATOM 686 CG GLU A 47 -6.495 0.677 -12.862 1.00 2.41 C ATOM 687 CD GLU A 47 -7.158 0.951 -14.216 1.00 3.28 C ATOM 688 OE1 GLU A 47 -7.844 0.048 -14.752 1.00 4.69 O ATOM 689 OE2 GLU A 47 -7.046 2.097 -14.723 1.00 3.25 O ATOM 0 H GLU A 47 -5.322 1.603 -10.813 1.00 1.24 H new ATOM 0 HA GLU A 47 -7.744 0.642 -9.579 1.00 1.41 H new ATOM 0 HB2 GLU A 47 -8.391 0.229 -11.949 1.00 1.57 H new ATOM 0 HB3 GLU A 47 -7.841 1.872 -11.682 1.00 1.57 H new ATOM 0 HG2 GLU A 47 -5.664 1.366 -12.712 1.00 2.41 H new ATOM 0 HG3 GLU A 47 -6.080 -0.331 -12.851 1.00 2.41 H new ATOM 696 N HIS A 48 -5.553 -1.533 -9.835 1.00 1.04 N ATOM 697 CA HIS A 48 -5.182 -2.949 -9.673 1.00 1.06 C ATOM 698 C HIS A 48 -4.550 -3.259 -8.298 1.00 0.90 C ATOM 699 O HIS A 48 -4.022 -4.354 -8.092 1.00 1.07 O ATOM 700 CB HIS A 48 -4.240 -3.348 -10.821 1.00 1.10 C ATOM 701 CG HIS A 48 -4.763 -3.185 -12.231 1.00 1.36 C ATOM 702 ND1 HIS A 48 -6.075 -3.077 -12.639 1.00 2.00 N ATOM 703 CD2 HIS A 48 -3.995 -3.095 -13.358 1.00 2.72 C ATOM 704 CE1 HIS A 48 -6.093 -2.884 -13.968 1.00 1.75 C ATOM 705 NE2 HIS A 48 -4.840 -2.877 -14.455 1.00 2.37 N ATOM 0 H HIS A 48 -4.781 -0.897 -9.636 1.00 1.04 H new ATOM 0 HA HIS A 48 -6.095 -3.543 -9.713 1.00 1.06 H new ATOM 0 HB2 HIS A 48 -3.327 -2.760 -10.729 1.00 1.10 H new ATOM 0 HB3 HIS A 48 -3.962 -4.393 -10.682 1.00 1.10 H new ATOM 0 HD1 HIS A 48 -6.894 -3.134 -12.034 1.00 2.00 H new ATOM 0 HD2 HIS A 48 -2.919 -3.178 -13.397 1.00 2.72 H new ATOM 0 HE1 HIS A 48 -6.986 -2.753 -14.561 1.00 1.75 H new ATOM 713 N CYS A 49 -4.584 -2.305 -7.360 1.00 0.74 N ATOM 714 CA CYS A 49 -3.893 -2.373 -6.063 1.00 0.58 C ATOM 715 C CYS A 49 -4.810 -2.039 -4.868 1.00 0.54 C ATOM 716 O CYS A 49 -4.333 -1.592 -3.823 1.00 0.46 O ATOM 717 CB CYS A 49 -2.661 -1.457 -6.119 1.00 0.49 C ATOM 718 SG CYS A 49 -1.437 -1.922 -7.370 1.00 0.41 S ATOM 0 H CYS A 49 -5.108 -1.439 -7.484 1.00 0.74 H new ATOM 0 HA CYS A 49 -3.579 -3.402 -5.891 1.00 0.58 H new ATOM 0 HB2 CYS A 49 -2.991 -0.437 -6.313 1.00 0.49 H new ATOM 0 HB3 CYS A 49 -2.180 -1.456 -5.141 1.00 0.49 H new ATOM 723 N GLY A 50 -6.132 -2.194 -5.016 1.00 0.63 N ATOM 724 CA GLY A 50 -7.133 -1.747 -4.038 1.00 0.61 C ATOM 725 C GLY A 50 -6.956 -2.333 -2.631 1.00 0.45 C ATOM 726 O GLY A 50 -7.046 -1.593 -1.646 1.00 0.43 O ATOM 0 H GLY A 50 -6.544 -2.642 -5.834 1.00 0.63 H new ATOM 0 HA2 GLY A 50 -7.097 -0.660 -3.972 1.00 0.61 H new ATOM 0 HA3 GLY A 50 -8.125 -2.011 -4.406 1.00 0.61 H new ATOM 730 N HIS A 51 -6.634 -3.625 -2.526 1.00 0.49 N ATOM 731 CA HIS A 51 -6.396 -4.295 -1.242 1.00 0.50 C ATOM 732 C HIS A 51 -5.051 -3.883 -0.606 1.00 0.46 C ATOM 733 O HIS A 51 -4.942 -3.852 0.622 1.00 0.47 O ATOM 734 CB HIS A 51 -6.517 -5.817 -1.439 1.00 0.76 C ATOM 735 CG HIS A 51 -6.807 -6.597 -0.177 1.00 1.97 C ATOM 736 ND1 HIS A 51 -6.245 -6.404 1.065 1.00 3.54 N ATOM 737 CD2 HIS A 51 -7.680 -7.646 -0.060 1.00 3.01 C ATOM 738 CE1 HIS A 51 -6.764 -7.316 1.906 1.00 4.66 C ATOM 739 NE2 HIS A 51 -7.652 -8.100 1.269 1.00 4.29 N ATOM 0 H HIS A 51 -6.530 -4.240 -3.333 1.00 0.49 H new ATOM 0 HA HIS A 51 -7.156 -3.975 -0.530 1.00 0.50 H new ATOM 0 HB2 HIS A 51 -7.309 -6.014 -2.162 1.00 0.76 H new ATOM 0 HB3 HIS A 51 -5.589 -6.188 -1.874 1.00 0.76 H new ATOM 0 HD1 HIS A 51 -5.555 -5.693 1.306 1.00 3.54 H new ATOM 0 HD2 HIS A 51 -8.287 -8.055 -0.855 1.00 3.01 H new ATOM 0 HE1 HIS A 51 -6.503 -7.407 2.950 1.00 4.66 H new ATOM 747 N LEU A 52 -4.044 -3.507 -1.406 1.00 0.51 N ATOM 748 CA LEU A 52 -2.769 -2.951 -0.933 1.00 0.54 C ATOM 749 C LEU A 52 -2.932 -1.496 -0.447 1.00 0.48 C ATOM 750 O LEU A 52 -2.433 -1.127 0.614 1.00 0.50 O ATOM 751 CB LEU A 52 -1.723 -3.076 -2.067 1.00 0.76 C ATOM 752 CG LEU A 52 -0.266 -3.307 -1.623 1.00 0.60 C ATOM 753 CD1 LEU A 52 0.214 -2.291 -0.593 1.00 0.78 C ATOM 754 CD2 LEU A 52 -0.060 -4.702 -1.035 1.00 1.18 C ATOM 0 H LEU A 52 -4.094 -3.583 -2.422 1.00 0.51 H new ATOM 0 HA LEU A 52 -2.421 -3.517 -0.069 1.00 0.54 H new ATOM 0 HB2 LEU A 52 -2.018 -3.900 -2.717 1.00 0.76 H new ATOM 0 HB3 LEU A 52 -1.758 -2.167 -2.668 1.00 0.76 H new ATOM 0 HG LEU A 52 0.320 -3.193 -2.535 1.00 0.60 H new ATOM 0 HD11 LEU A 52 1.247 -2.508 -0.322 1.00 0.78 H new ATOM 0 HD12 LEU A 52 0.153 -1.288 -1.016 1.00 0.78 H new ATOM 0 HD13 LEU A 52 -0.415 -2.349 0.296 1.00 0.78 H new ATOM 0 HD21 LEU A 52 0.981 -4.821 -0.736 1.00 1.18 H new ATOM 0 HD22 LEU A 52 -0.704 -4.829 -0.165 1.00 1.18 H new ATOM 0 HD23 LEU A 52 -0.310 -5.453 -1.784 1.00 1.18 H new ATOM 766 N ILE A 53 -3.697 -0.676 -1.174 1.00 0.53 N ATOM 767 CA ILE A 53 -4.081 0.688 -0.762 1.00 0.65 C ATOM 768 C ILE A 53 -4.817 0.647 0.591 1.00 0.58 C ATOM 769 O ILE A 53 -4.502 1.432 1.494 1.00 0.71 O ATOM 770 CB ILE A 53 -4.927 1.341 -1.878 1.00 0.77 C ATOM 771 CG1 ILE A 53 -4.026 1.626 -3.104 1.00 0.93 C ATOM 772 CG2 ILE A 53 -5.611 2.644 -1.427 1.00 0.95 C ATOM 773 CD1 ILE A 53 -4.841 1.840 -4.380 1.00 1.01 C ATOM 0 H ILE A 53 -4.076 -0.941 -2.083 1.00 0.53 H new ATOM 0 HA ILE A 53 -3.192 1.302 -0.619 1.00 0.65 H new ATOM 0 HB ILE A 53 -5.719 0.638 -2.136 1.00 0.77 H new ATOM 0 HG12 ILE A 53 -3.419 2.510 -2.909 1.00 0.93 H new ATOM 0 HG13 ILE A 53 -3.338 0.793 -3.249 1.00 0.93 H new ATOM 0 HG21 ILE A 53 -6.190 3.056 -2.253 1.00 0.95 H new ATOM 0 HG22 ILE A 53 -6.274 2.435 -0.588 1.00 0.95 H new ATOM 0 HG23 ILE A 53 -4.854 3.365 -1.120 1.00 0.95 H new ATOM 0 HD11 ILE A 53 -4.167 2.037 -5.214 1.00 1.01 H new ATOM 0 HD12 ILE A 53 -5.428 0.946 -4.591 1.00 1.01 H new ATOM 0 HD13 ILE A 53 -5.510 2.690 -4.246 1.00 1.01 H new ATOM 785 N GLU A 54 -5.730 -0.321 0.743 1.00 0.48 N ATOM 786 CA GLU A 54 -6.453 -0.611 1.989 1.00 0.54 C ATOM 787 C GLU A 54 -5.510 -1.070 3.120 1.00 0.51 C ATOM 788 O GLU A 54 -5.573 -0.565 4.240 1.00 0.58 O ATOM 789 CB GLU A 54 -7.545 -1.654 1.692 1.00 0.61 C ATOM 790 CG GLU A 54 -8.531 -1.848 2.852 1.00 0.81 C ATOM 791 CD GLU A 54 -9.791 -2.586 2.384 1.00 1.29 C ATOM 792 OE1 GLU A 54 -10.543 -2.028 1.545 1.00 2.82 O ATOM 793 OE2 GLU A 54 -10.048 -3.731 2.839 1.00 1.50 O ATOM 0 H GLU A 54 -5.994 -0.943 -0.021 1.00 0.48 H new ATOM 0 HA GLU A 54 -6.917 0.306 2.352 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.097 -1.349 0.803 1.00 0.61 H new ATOM 0 HB3 GLU A 54 -7.073 -2.609 1.462 1.00 0.61 H new ATOM 0 HG2 GLU A 54 -8.051 -2.412 3.652 1.00 0.81 H new ATOM 0 HG3 GLU A 54 -8.806 -0.878 3.266 1.00 0.81 H new ATOM 800 N ALA A 55 -4.574 -1.974 2.826 1.00 0.43 N ATOM 801 CA ALA A 55 -3.560 -2.422 3.782 1.00 0.47 C ATOM 802 C ALA A 55 -2.654 -1.280 4.267 1.00 0.53 C ATOM 803 O ALA A 55 -2.331 -1.229 5.452 1.00 0.57 O ATOM 804 CB ALA A 55 -2.731 -3.541 3.145 1.00 0.50 C ATOM 0 H ALA A 55 -4.498 -2.419 1.911 1.00 0.43 H new ATOM 0 HA ALA A 55 -4.075 -2.796 4.667 1.00 0.47 H new ATOM 0 HB1 ALA A 55 -1.973 -3.880 3.852 1.00 0.50 H new ATOM 0 HB2 ALA A 55 -3.384 -4.375 2.885 1.00 0.50 H new ATOM 0 HB3 ALA A 55 -2.245 -3.166 2.244 1.00 0.50 H new ATOM 810 N HIS A 56 -2.272 -0.348 3.390 1.00 0.59 N ATOM 811 CA HIS A 56 -1.444 0.810 3.731 1.00 0.69 C ATOM 812 C HIS A 56 -2.193 1.844 4.592 1.00 0.73 C ATOM 813 O HIS A 56 -1.668 2.270 5.625 1.00 0.77 O ATOM 814 CB HIS A 56 -0.917 1.416 2.426 1.00 0.75 C ATOM 815 CG HIS A 56 -0.206 2.734 2.600 1.00 1.02 C ATOM 816 ND1 HIS A 56 -0.640 3.946 2.120 1.00 1.36 N ATOM 817 CD2 HIS A 56 0.993 2.954 3.222 1.00 1.82 C ATOM 818 CE1 HIS A 56 0.288 4.870 2.401 1.00 2.10 C ATOM 819 NE2 HIS A 56 1.300 4.316 3.093 1.00 2.47 N ATOM 0 H HIS A 56 -2.535 -0.378 2.405 1.00 0.59 H new ATOM 0 HA HIS A 56 -0.609 0.485 4.351 1.00 0.69 H new ATOM 0 HB2 HIS A 56 -0.234 0.706 1.959 1.00 0.75 H new ATOM 0 HB3 HIS A 56 -1.752 1.554 1.739 1.00 0.75 H new ATOM 0 HD2 HIS A 56 1.596 2.211 3.723 1.00 1.82 H new ATOM 0 HE1 HIS A 56 0.232 5.910 2.114 1.00 2.10 H new ATOM 0 HE2 HIS A 56 2.127 4.793 3.453 1.00 2.47 H new ATOM 827 N LYS A 57 -3.439 2.202 4.243 1.00 0.77 N ATOM 828 CA LYS A 57 -4.227 3.131 5.083 1.00 0.86 C ATOM 829 C LYS A 57 -4.519 2.545 6.470 1.00 0.84 C ATOM 830 O LYS A 57 -4.399 3.251 7.468 1.00 0.93 O ATOM 831 CB LYS A 57 -5.476 3.636 4.339 1.00 0.91 C ATOM 832 CG LYS A 57 -6.553 2.574 4.087 1.00 0.85 C ATOM 833 CD LYS A 57 -7.665 3.027 3.128 1.00 1.24 C ATOM 834 CE LYS A 57 -8.454 4.229 3.652 1.00 2.25 C ATOM 835 NZ LYS A 57 -9.596 4.552 2.769 1.00 2.19 N ATOM 0 H LYS A 57 -3.918 1.873 3.405 1.00 0.77 H new ATOM 0 HA LYS A 57 -3.618 4.015 5.273 1.00 0.86 H new ATOM 0 HB2 LYS A 57 -5.918 4.451 4.913 1.00 0.91 H new ATOM 0 HB3 LYS A 57 -5.166 4.052 3.380 1.00 0.91 H new ATOM 0 HG2 LYS A 57 -6.079 1.680 3.681 1.00 0.85 H new ATOM 0 HG3 LYS A 57 -7.001 2.293 5.040 1.00 0.85 H new ATOM 0 HD2 LYS A 57 -7.224 3.281 2.164 1.00 1.24 H new ATOM 0 HD3 LYS A 57 -8.350 2.197 2.957 1.00 1.24 H new ATOM 0 HE2 LYS A 57 -8.818 4.017 4.657 1.00 2.25 H new ATOM 0 HE3 LYS A 57 -7.795 5.094 3.728 1.00 2.25 H new ATOM 0 HZ1 LYS A 57 -10.110 5.371 3.152 1.00 2.19 H new ATOM 0 HZ2 LYS A 57 -9.245 4.778 1.816 1.00 2.19 H new ATOM 0 HZ3 LYS A 57 -10.237 3.734 2.717 1.00 2.19 H new ATOM 849 N GLU A 58 -4.777 1.239 6.546 1.00 0.77 N ATOM 850 CA GLU A 58 -4.877 0.495 7.816 1.00 0.83 C ATOM 851 C GLU A 58 -3.528 0.410 8.568 1.00 0.89 C ATOM 852 O GLU A 58 -3.486 0.489 9.801 1.00 0.96 O ATOM 853 CB GLU A 58 -5.441 -0.910 7.531 1.00 0.92 C ATOM 854 CG GLU A 58 -6.921 -0.859 7.107 1.00 0.98 C ATOM 855 CD GLU A 58 -7.512 -2.198 6.619 1.00 1.32 C ATOM 856 OE1 GLU A 58 -6.787 -3.205 6.410 1.00 2.39 O ATOM 857 OE2 GLU A 58 -8.757 -2.266 6.463 1.00 1.92 O ATOM 0 H GLU A 58 -4.925 0.656 5.722 1.00 0.77 H new ATOM 0 HA GLU A 58 -5.553 1.040 8.475 1.00 0.83 H new ATOM 0 HB2 GLU A 58 -4.854 -1.384 6.744 1.00 0.92 H new ATOM 0 HB3 GLU A 58 -5.340 -1.530 8.422 1.00 0.92 H new ATOM 0 HG2 GLU A 58 -7.512 -0.506 7.952 1.00 0.98 H new ATOM 0 HG3 GLU A 58 -7.029 -0.121 6.312 1.00 0.98 H new ATOM 864 N SER A 59 -2.406 0.288 7.847 1.00 0.93 N ATOM 865 CA SER A 59 -1.046 0.237 8.408 1.00 1.02 C ATOM 866 C SER A 59 -0.650 1.535 9.103 1.00 1.08 C ATOM 867 O SER A 59 -0.029 1.483 10.162 1.00 1.30 O ATOM 868 CB SER A 59 -0.032 -0.089 7.305 1.00 1.13 C ATOM 869 OG SER A 59 1.280 -0.259 7.809 1.00 1.82 O ATOM 0 H SER A 59 -2.417 0.220 6.829 1.00 0.93 H new ATOM 0 HA SER A 59 -1.043 -0.550 9.162 1.00 1.02 H new ATOM 0 HB2 SER A 59 -0.341 -0.998 6.789 1.00 1.13 H new ATOM 0 HB3 SER A 59 -0.033 0.712 6.566 1.00 1.13 H new ATOM 0 HG SER A 59 1.916 -0.288 7.064 1.00 1.82 H new ATOM 875 N MET A 60 -1.040 2.697 8.566 1.00 1.00 N ATOM 876 CA MET A 60 -0.809 3.974 9.258 1.00 1.10 C ATOM 877 C MET A 60 -1.924 4.354 10.249 1.00 1.12 C ATOM 878 O MET A 60 -1.620 5.000 11.254 1.00 1.20 O ATOM 879 CB MET A 60 -0.456 5.095 8.272 1.00 1.33 C ATOM 880 CG MET A 60 1.001 5.006 7.801 1.00 1.65 C ATOM 881 SD MET A 60 1.400 3.620 6.696 1.00 2.24 S ATOM 882 CE MET A 60 3.183 3.871 6.501 1.00 2.20 C ATOM 0 H MET A 60 -1.512 2.782 7.666 1.00 1.00 H new ATOM 0 HA MET A 60 0.067 3.827 9.890 1.00 1.10 H new ATOM 0 HB2 MET A 60 -1.120 5.042 7.409 1.00 1.33 H new ATOM 0 HB3 MET A 60 -0.626 6.062 8.746 1.00 1.33 H new ATOM 0 HG2 MET A 60 1.254 5.935 7.291 1.00 1.65 H new ATOM 0 HG3 MET A 60 1.642 4.940 8.680 1.00 1.65 H new ATOM 0 HE1 MET A 60 3.590 3.100 5.847 1.00 2.20 H new ATOM 0 HE2 MET A 60 3.367 4.852 6.063 1.00 2.20 H new ATOM 0 HE3 MET A 60 3.667 3.812 7.476 1.00 2.20 H new ATOM 892 N ARG A 61 -3.181 3.900 10.072 1.00 1.11 N ATOM 893 CA ARG A 61 -4.200 3.973 11.140 1.00 1.18 C ATOM 894 C ARG A 61 -3.762 3.247 12.419 1.00 1.11 C ATOM 895 O ARG A 61 -4.023 3.747 13.514 1.00 1.19 O ATOM 896 CB ARG A 61 -5.519 3.381 10.620 1.00 1.19 C ATOM 897 CG ARG A 61 -6.696 3.599 11.589 1.00 1.35 C ATOM 898 CD ARG A 61 -7.965 2.873 11.131 1.00 1.99 C ATOM 899 NE ARG A 61 -7.804 1.412 11.205 1.00 2.10 N ATOM 900 CZ ARG A 61 -8.500 0.505 10.497 1.00 3.35 C ATOM 901 NH1 ARG A 61 -9.445 0.872 9.616 1.00 4.77 N ATOM 902 NH2 ARG A 61 -8.239 -0.796 10.677 1.00 4.18 N ATOM 0 H ARG A 61 -3.514 3.481 9.204 1.00 1.11 H new ATOM 0 HA ARG A 61 -4.335 5.022 11.403 1.00 1.18 H new ATOM 0 HB2 ARG A 61 -5.759 3.832 9.657 1.00 1.19 H new ATOM 0 HB3 ARG A 61 -5.389 2.312 10.448 1.00 1.19 H new ATOM 0 HG2 ARG A 61 -6.417 3.247 12.582 1.00 1.35 H new ATOM 0 HG3 ARG A 61 -6.901 4.666 11.675 1.00 1.35 H new ATOM 0 HD2 ARG A 61 -8.806 3.180 11.753 1.00 1.99 H new ATOM 0 HD3 ARG A 61 -8.203 3.163 10.108 1.00 1.99 H new ATOM 0 HE ARG A 61 -7.101 1.055 11.852 1.00 2.10 H new ATOM 0 HH11 ARG A 61 -9.650 1.860 9.470 1.00 4.77 H new ATOM 0 HH12 ARG A 61 -9.957 0.162 9.093 1.00 4.77 H new ATOM 0 HH21 ARG A 61 -7.522 -1.085 11.343 1.00 4.18 H new ATOM 0 HH22 ARG A 61 -8.757 -1.498 10.149 1.00 4.18 H new ATOM 916 N ALA A 62 -3.032 2.135 12.307 1.00 0.99 N ATOM 917 CA ALA A 62 -2.434 1.457 13.466 1.00 0.95 C ATOM 918 C ALA A 62 -1.432 2.331 14.261 1.00 0.94 C ATOM 919 O ALA A 62 -1.279 2.137 15.474 1.00 0.97 O ATOM 920 CB ALA A 62 -1.781 0.157 12.988 1.00 1.05 C ATOM 0 H ALA A 62 -2.838 1.679 11.416 1.00 0.99 H new ATOM 0 HA ALA A 62 -3.236 1.245 14.173 1.00 0.95 H new ATOM 0 HB1 ALA A 62 -1.332 -0.358 13.837 1.00 1.05 H new ATOM 0 HB2 ALA A 62 -2.536 -0.484 12.533 1.00 1.05 H new ATOM 0 HB3 ALA A 62 -1.009 0.386 12.253 1.00 1.05 H new ATOM 926 N LEU A 63 -0.804 3.334 13.627 1.00 1.05 N ATOM 927 CA LEU A 63 0.070 4.314 14.300 1.00 1.21 C ATOM 928 C LEU A 63 -0.708 5.522 14.850 1.00 1.39 C ATOM 929 O LEU A 63 -0.122 6.372 15.521 1.00 1.60 O ATOM 930 CB LEU A 63 1.196 4.771 13.346 1.00 1.29 C ATOM 931 CG LEU A 63 2.427 3.854 13.227 1.00 1.35 C ATOM 932 CD1 LEU A 63 3.228 3.766 14.527 1.00 1.66 C ATOM 933 CD2 LEU A 63 2.063 2.446 12.771 1.00 1.24 C ATOM 0 H LEU A 63 -0.888 3.491 12.623 1.00 1.05 H new ATOM 0 HA LEU A 63 0.514 3.813 15.161 1.00 1.21 H new ATOM 0 HB2 LEU A 63 0.768 4.894 12.351 1.00 1.29 H new ATOM 0 HB3 LEU A 63 1.536 5.754 13.670 1.00 1.29 H new ATOM 0 HG LEU A 63 3.051 4.322 12.465 1.00 1.35 H new ATOM 0 HD11 LEU A 63 4.084 3.106 14.383 1.00 1.66 H new ATOM 0 HD12 LEU A 63 3.579 4.760 14.806 1.00 1.66 H new ATOM 0 HD13 LEU A 63 2.593 3.370 15.319 1.00 1.66 H new ATOM 0 HD21 LEU A 63 2.967 1.840 12.703 1.00 1.24 H new ATOM 0 HD22 LEU A 63 1.378 1.996 13.490 1.00 1.24 H new ATOM 0 HD23 LEU A 63 1.584 2.493 11.793 1.00 1.24 H new