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 Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -120:sc= 0.484 (180deg=0.057) 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 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -2.18 X(o=-2.2,f=-2.1!) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 8.578 0.355 6.198 1.00 1.69 N ATOM 432 CA PRO A 31 9.190 0.455 4.868 1.00 1.80 C ATOM 433 C PRO A 31 8.613 -0.529 3.835 1.00 1.38 C ATOM 434 O PRO A 31 8.544 -0.184 2.653 1.00 1.39 O ATOM 435 CB PRO A 31 10.685 0.203 5.097 1.00 2.15 C ATOM 436 CG PRO A 31 10.714 -0.688 6.337 1.00 2.10 C ATOM 437 CD PRO A 31 9.562 -0.125 7.163 1.00 1.89 C ATOM 0 HA PRO A 31 8.984 1.434 4.436 1.00 1.80 H new ATOM 0 HB2 PRO A 31 11.145 -0.289 4.239 1.00 2.15 H new ATOM 0 HB3 PRO A 31 11.228 1.134 5.260 1.00 2.15 H new ATOM 0 HG2 PRO A 31 10.562 -1.738 6.088 1.00 2.10 H new ATOM 0 HG3 PRO A 31 11.665 -0.621 6.865 1.00 2.10 H new ATOM 0 HD2 PRO A 31 9.134 -0.891 7.810 1.00 1.89 H new ATOM 0 HD3 PRO A 31 9.903 0.684 7.809 1.00 1.89 H new ATOM 445 N GLU A 32 8.177 -1.734 4.231 1.00 1.14 N ATOM 446 CA GLU A 32 7.714 -2.746 3.265 1.00 1.02 C ATOM 447 C GLU A 32 6.391 -2.359 2.601 1.00 0.90 C ATOM 448 O GLU A 32 6.236 -2.596 1.401 1.00 0.87 O ATOM 449 CB GLU A 32 7.586 -4.141 3.899 1.00 1.12 C ATOM 450 CG GLU A 32 8.958 -4.768 4.177 1.00 2.49 C ATOM 451 CD GLU A 32 8.882 -6.196 4.742 1.00 2.90 C ATOM 452 OE1 GLU A 32 7.954 -6.971 4.399 1.00 3.62 O ATOM 453 OE2 GLU A 32 9.790 -6.573 5.525 1.00 3.72 O ATOM 0 H GLU A 32 8.135 -2.032 5.206 1.00 1.14 H new ATOM 0 HA GLU A 32 8.484 -2.785 2.495 1.00 1.02 H new ATOM 0 HB2 GLU A 32 7.025 -4.067 4.830 1.00 1.12 H new ATOM 0 HB3 GLU A 32 7.017 -4.791 3.235 1.00 1.12 H new ATOM 0 HG2 GLU A 32 9.535 -4.783 3.252 1.00 2.49 H new ATOM 0 HG3 GLU A 32 9.500 -4.137 4.881 1.00 2.49 H new ATOM 460 N THR A 33 5.472 -1.719 3.334 1.00 0.92 N ATOM 461 CA THR A 33 4.190 -1.232 2.798 1.00 0.95 C ATOM 462 C THR A 33 4.403 -0.156 1.734 1.00 1.05 C ATOM 463 O THR A 33 3.863 -0.247 0.631 1.00 1.03 O ATOM 464 CB THR A 33 3.297 -0.664 3.916 1.00 1.31 C ATOM 465 OG1 THR A 33 4.010 0.241 4.714 1.00 1.62 O ATOM 466 CG2 THR A 33 2.763 -1.749 4.854 1.00 1.22 C ATOM 0 H THR A 33 5.597 -1.521 4.327 1.00 0.92 H new ATOM 0 HA THR A 33 3.694 -2.089 2.343 1.00 0.95 H new ATOM 0 HB THR A 33 2.466 -0.179 3.404 1.00 1.31 H new ATOM 0 HG1 THR A 33 3.423 0.591 5.417 1.00 1.62 H new ATOM 0 HG21 THR A 33 2.140 -1.291 5.622 1.00 1.22 H new ATOM 0 HG22 THR A 33 2.169 -2.463 4.283 1.00 1.22 H new ATOM 0 HG23 THR A 33 3.599 -2.266 5.325 1.00 1.22 H new ATOM 474 N LYS A 34 5.289 0.808 2.015 1.00 1.19 N ATOM 475 CA LYS A 34 5.783 1.822 1.071 1.00 1.38 C ATOM 476 C LYS A 34 6.384 1.180 -0.187 1.00 1.20 C ATOM 477 O LYS A 34 5.941 1.470 -1.301 1.00 1.16 O ATOM 478 CB LYS A 34 6.759 2.741 1.838 1.00 1.74 C ATOM 479 CG LYS A 34 7.830 3.466 1.015 1.00 1.95 C ATOM 480 CD LYS A 34 7.225 4.412 -0.022 1.00 2.91 C ATOM 481 CE LYS A 34 8.356 5.070 -0.803 1.00 3.31 C ATOM 482 NZ LYS A 34 7.838 5.838 -1.954 1.00 4.16 N ATOM 0 H LYS A 34 5.699 0.908 2.944 1.00 1.19 H new ATOM 0 HA LYS A 34 4.964 2.433 0.691 1.00 1.38 H new ATOM 0 HB2 LYS A 34 6.172 3.493 2.365 1.00 1.74 H new ATOM 0 HB3 LYS A 34 7.263 2.141 2.596 1.00 1.74 H new ATOM 0 HG2 LYS A 34 8.478 4.031 1.685 1.00 1.95 H new ATOM 0 HG3 LYS A 34 8.457 2.731 0.510 1.00 1.95 H new ATOM 0 HD2 LYS A 34 6.569 3.862 -0.697 1.00 2.91 H new ATOM 0 HD3 LYS A 34 6.614 5.170 0.469 1.00 2.91 H new ATOM 0 HE2 LYS A 34 8.918 5.732 -0.145 1.00 3.31 H new ATOM 0 HE3 LYS A 34 9.050 4.307 -1.155 1.00 3.31 H new ATOM 0 HZ1 LYS A 34 8.238 5.455 -2.835 1.00 4.16 H new ATOM 0 HZ2 LYS A 34 6.801 5.763 -1.983 1.00 4.16 H new ATOM 0 HZ3 LYS A 34 8.110 6.837 -1.856 1.00 4.16 H new ATOM 496 N LYS A 35 7.347 0.264 -0.032 1.00 1.16 N ATOM 497 CA LYS A 35 7.979 -0.428 -1.173 1.00 1.12 C ATOM 498 C LYS A 35 6.978 -1.244 -1.994 1.00 0.91 C ATOM 499 O LYS A 35 7.115 -1.295 -3.217 1.00 0.98 O ATOM 500 CB LYS A 35 9.139 -1.307 -0.677 1.00 1.23 C ATOM 501 CG LYS A 35 10.520 -0.680 -0.888 1.00 1.65 C ATOM 502 CD LYS A 35 10.732 0.700 -0.250 1.00 1.92 C ATOM 503 CE LYS A 35 12.151 1.125 -0.625 1.00 2.52 C ATOM 504 NZ LYS A 35 12.590 2.319 0.117 1.00 2.44 N ATOM 0 H LYS A 35 7.711 -0.020 0.877 1.00 1.16 H new ATOM 0 HA LYS A 35 8.372 0.336 -1.844 1.00 1.12 H new ATOM 0 HB2 LYS A 35 9.001 -1.511 0.385 1.00 1.23 H new ATOM 0 HB3 LYS A 35 9.103 -2.266 -1.193 1.00 1.23 H new ATOM 0 HG2 LYS A 35 11.272 -1.362 -0.492 1.00 1.65 H new ATOM 0 HG3 LYS A 35 10.700 -0.595 -1.960 1.00 1.65 H new ATOM 0 HD2 LYS A 35 9.999 1.417 -0.620 1.00 1.92 H new ATOM 0 HD3 LYS A 35 10.613 0.652 0.832 1.00 1.92 H new ATOM 0 HE2 LYS A 35 12.839 0.303 -0.426 1.00 2.52 H new ATOM 0 HE3 LYS A 35 12.197 1.327 -1.695 1.00 2.52 H new ATOM 0 HZ1 LYS A 35 13.558 2.570 -0.170 1.00 2.44 H new ATOM 0 HZ2 LYS A 35 11.950 3.112 -0.092 1.00 2.44 H new ATOM 0 HZ3 LYS A 35 12.573 2.119 1.138 1.00 2.44 H new ATOM 518 N ALA A 36 5.962 -1.818 -1.348 1.00 0.76 N ATOM 519 CA ALA A 36 4.915 -2.604 -1.995 1.00 0.64 C ATOM 520 C ALA A 36 3.863 -1.732 -2.707 1.00 0.61 C ATOM 521 O ALA A 36 3.391 -2.133 -3.774 1.00 0.54 O ATOM 522 CB ALA A 36 4.290 -3.541 -0.956 1.00 0.63 C ATOM 0 H ALA A 36 5.843 -1.747 -0.337 1.00 0.76 H new ATOM 0 HA ALA A 36 5.366 -3.198 -2.790 1.00 0.64 H new ATOM 0 HB1 ALA A 36 3.506 -4.134 -1.426 1.00 0.63 H new ATOM 0 HB2 ALA A 36 5.057 -4.205 -0.556 1.00 0.63 H new ATOM 0 HB3 ALA A 36 3.862 -2.951 -0.145 1.00 0.63 H new ATOM 528 N ARG A 37 3.538 -0.533 -2.185 1.00 0.76 N ATOM 529 CA ARG A 37 2.741 0.490 -2.892 1.00 0.90 C ATOM 530 C ARG A 37 3.465 0.930 -4.160 1.00 0.90 C ATOM 531 O ARG A 37 2.878 0.816 -5.230 1.00 0.86 O ATOM 532 CB ARG A 37 2.508 1.681 -1.942 1.00 1.23 C ATOM 533 CG ARG A 37 1.676 2.826 -2.534 1.00 1.77 C ATOM 534 CD ARG A 37 0.192 2.471 -2.681 1.00 1.68 C ATOM 535 NE ARG A 37 -0.565 3.593 -3.258 1.00 2.63 N ATOM 536 CZ ARG A 37 -0.967 4.694 -2.595 1.00 2.56 C ATOM 537 NH1 ARG A 37 -0.720 4.863 -1.286 1.00 2.20 N ATOM 538 NH2 ARG A 37 -1.634 5.648 -3.256 1.00 4.01 N ATOM 0 H ARG A 37 3.825 -0.244 -1.250 1.00 0.76 H new ATOM 0 HA ARG A 37 1.776 0.078 -3.187 1.00 0.90 H new ATOM 0 HB2 ARG A 37 2.011 1.318 -1.042 1.00 1.23 H new ATOM 0 HB3 ARG A 37 3.476 2.076 -1.634 1.00 1.23 H new ATOM 0 HG2 ARG A 37 1.773 3.705 -1.897 1.00 1.77 H new ATOM 0 HG3 ARG A 37 2.079 3.094 -3.511 1.00 1.77 H new ATOM 0 HD2 ARG A 37 0.086 1.592 -3.316 1.00 1.68 H new ATOM 0 HD3 ARG A 37 -0.222 2.212 -1.706 1.00 1.68 H new ATOM 0 HE ARG A 37 -0.807 3.531 -4.247 1.00 2.63 H new ATOM 0 HH11 ARG A 37 -0.215 4.146 -0.766 1.00 2.20 H new ATOM 0 HH12 ARG A 37 -1.038 5.708 -0.812 1.00 2.20 H new ATOM 0 HH21 ARG A 37 -1.832 5.536 -4.250 1.00 4.01 H new ATOM 0 HH22 ARG A 37 -1.944 6.487 -2.765 1.00 4.01 H new ATOM 552 N ASP A 38 4.729 1.347 -4.058 1.00 1.00 N ATOM 553 CA ASP A 38 5.567 1.745 -5.196 1.00 1.13 C ATOM 554 C ASP A 38 5.596 0.634 -6.257 1.00 0.96 C ATOM 555 O ASP A 38 5.269 0.873 -7.415 1.00 0.96 O ATOM 556 CB ASP A 38 7.010 2.035 -4.734 1.00 1.40 C ATOM 557 CG ASP A 38 7.245 3.357 -3.995 1.00 1.78 C ATOM 558 OD1 ASP A 38 6.303 4.141 -3.728 1.00 1.97 O ATOM 559 OD2 ASP A 38 8.425 3.654 -3.690 1.00 2.91 O ATOM 0 H ASP A 38 5.211 1.420 -3.162 1.00 1.00 H new ATOM 0 HA ASP A 38 5.137 2.649 -5.627 1.00 1.13 H new ATOM 0 HB2 ASP A 38 7.329 1.221 -4.084 1.00 1.40 H new ATOM 0 HB3 ASP A 38 7.658 2.015 -5.610 1.00 1.40 H new ATOM 564 N ALA A 39 5.903 -0.604 -5.854 1.00 0.88 N ATOM 565 CA ALA A 39 5.990 -1.746 -6.754 1.00 0.85 C ATOM 566 C ALA A 39 4.648 -2.031 -7.444 1.00 0.72 C ATOM 567 O ALA A 39 4.618 -2.189 -8.660 1.00 0.80 O ATOM 568 CB ALA A 39 6.498 -2.964 -5.973 1.00 0.85 C ATOM 0 H ALA A 39 6.099 -0.838 -4.881 1.00 0.88 H new ATOM 0 HA ALA A 39 6.698 -1.516 -7.550 1.00 0.85 H new ATOM 0 HB1 ALA A 39 6.565 -3.822 -6.641 1.00 0.85 H new ATOM 0 HB2 ALA A 39 7.483 -2.747 -5.561 1.00 0.85 H new ATOM 0 HB3 ALA A 39 5.807 -3.190 -5.161 1.00 0.85 H new ATOM 574 N CYS A 40 3.526 -2.035 -6.715 1.00 0.58 N ATOM 575 CA CYS A 40 2.214 -2.291 -7.317 1.00 0.49 C ATOM 576 C CYS A 40 1.784 -1.143 -8.249 1.00 0.48 C ATOM 577 O CYS A 40 1.312 -1.387 -9.362 1.00 0.49 O ATOM 578 CB CYS A 40 1.187 -2.558 -6.205 1.00 0.44 C ATOM 579 SG CYS A 40 -0.395 -3.253 -6.762 1.00 0.44 S ATOM 0 H CYS A 40 3.501 -1.864 -5.710 1.00 0.58 H new ATOM 0 HA CYS A 40 2.276 -3.179 -7.946 1.00 0.49 H new ATOM 0 HB2 CYS A 40 1.630 -3.241 -5.480 1.00 0.44 H new ATOM 0 HB3 CYS A 40 0.990 -1.622 -5.682 1.00 0.44 H new ATOM 584 N ILE A 41 2.004 0.116 -7.856 1.00 0.52 N ATOM 585 CA ILE A 41 1.745 1.291 -8.707 1.00 0.60 C ATOM 586 C ILE A 41 2.633 1.293 -9.963 1.00 0.74 C ATOM 587 O ILE A 41 2.162 1.719 -11.025 1.00 0.79 O ATOM 588 CB ILE A 41 1.832 2.588 -7.862 1.00 0.73 C ATOM 589 CG1 ILE A 41 0.490 2.917 -7.164 1.00 0.73 C ATOM 590 CG2 ILE A 41 2.201 3.836 -8.685 1.00 0.93 C ATOM 591 CD1 ILE A 41 -0.180 1.795 -6.363 1.00 0.72 C ATOM 0 H ILE A 41 2.369 0.354 -6.934 1.00 0.52 H new ATOM 0 HA ILE A 41 0.727 1.240 -9.092 1.00 0.60 H new ATOM 0 HB ILE A 41 2.619 2.373 -7.139 1.00 0.73 H new ATOM 0 HG12 ILE A 41 0.657 3.758 -6.491 1.00 0.73 H new ATOM 0 HG13 ILE A 41 -0.213 3.253 -7.926 1.00 0.73 H new ATOM 0 HG21 ILE A 41 2.244 4.705 -8.029 1.00 0.93 H new ATOM 0 HG22 ILE A 41 3.174 3.688 -9.154 1.00 0.93 H new ATOM 0 HG23 ILE A 41 1.447 4.000 -9.455 1.00 0.93 H new ATOM 0 HD11 ILE A 41 -1.110 2.163 -5.929 1.00 0.72 H new ATOM 0 HD12 ILE A 41 -0.396 0.955 -7.023 1.00 0.72 H new ATOM 0 HD13 ILE A 41 0.488 1.468 -5.566 1.00 0.72 H new ATOM 603 N ILE A 42 3.864 0.766 -9.905 1.00 0.86 N ATOM 604 CA ILE A 42 4.711 0.588 -11.108 1.00 1.04 C ATOM 605 C ILE A 42 4.278 -0.627 -11.965 1.00 1.01 C ATOM 606 O ILE A 42 4.283 -0.564 -13.199 1.00 1.17 O ATOM 607 CB ILE A 42 6.207 0.532 -10.701 1.00 1.18 C ATOM 608 CG1 ILE A 42 6.662 1.885 -10.098 1.00 1.19 C ATOM 609 CG2 ILE A 42 7.101 0.193 -11.911 1.00 1.42 C ATOM 610 CD1 ILE A 42 7.989 1.810 -9.330 1.00 1.73 C ATOM 0 H ILE A 42 4.302 0.453 -9.039 1.00 0.86 H new ATOM 0 HA ILE A 42 4.571 1.456 -11.753 1.00 1.04 H new ATOM 0 HB ILE A 42 6.311 -0.253 -9.952 1.00 1.18 H new ATOM 0 HG12 ILE A 42 6.760 2.615 -10.902 1.00 1.19 H new ATOM 0 HG13 ILE A 42 5.885 2.252 -9.427 1.00 1.19 H new ATOM 0 HG21 ILE A 42 8.144 0.161 -11.595 1.00 1.42 H new ATOM 0 HG22 ILE A 42 6.814 -0.778 -12.315 1.00 1.42 H new ATOM 0 HG23 ILE A 42 6.978 0.956 -12.679 1.00 1.42 H new ATOM 0 HD11 ILE A 42 8.239 2.796 -8.939 1.00 1.73 H new ATOM 0 HD12 ILE A 42 7.892 1.106 -8.504 1.00 1.73 H new ATOM 0 HD13 ILE A 42 8.780 1.475 -10.001 1.00 1.73 H new ATOM 622 N GLU A 43 3.878 -1.742 -11.351 1.00 0.89 N ATOM 623 CA GLU A 43 3.587 -3.017 -12.035 1.00 0.95 C ATOM 624 C GLU A 43 2.156 -3.134 -12.585 1.00 0.98 C ATOM 625 O GLU A 43 1.956 -3.781 -13.617 1.00 1.31 O ATOM 626 CB GLU A 43 3.833 -4.183 -11.066 1.00 1.01 C ATOM 627 CG GLU A 43 5.315 -4.398 -10.729 1.00 1.44 C ATOM 628 CD GLU A 43 6.093 -5.069 -11.867 1.00 2.44 C ATOM 629 OE1 GLU A 43 5.678 -6.138 -12.374 1.00 3.02 O ATOM 630 OE2 GLU A 43 7.173 -4.567 -12.261 1.00 3.71 O ATOM 0 H GLU A 43 3.742 -1.792 -10.341 1.00 0.89 H new ATOM 0 HA GLU A 43 4.256 -3.050 -12.895 1.00 0.95 H new ATOM 0 HB2 GLU A 43 3.282 -4.001 -10.144 1.00 1.01 H new ATOM 0 HB3 GLU A 43 3.431 -5.098 -11.502 1.00 1.01 H new ATOM 0 HG2 GLU A 43 5.774 -3.436 -10.499 1.00 1.44 H new ATOM 0 HG3 GLU A 43 5.393 -5.011 -9.831 1.00 1.44 H new ATOM 637 N LYS A 44 1.171 -2.537 -11.907 1.00 0.76 N ATOM 638 CA LYS A 44 -0.274 -2.665 -12.187 1.00 0.85 C ATOM 639 C LYS A 44 -0.982 -1.305 -12.271 1.00 0.83 C ATOM 640 O LYS A 44 -1.871 -1.121 -13.102 1.00 1.03 O ATOM 641 CB LYS A 44 -0.946 -3.533 -11.100 1.00 0.90 C ATOM 642 CG LYS A 44 -0.209 -4.843 -10.763 1.00 1.17 C ATOM 643 CD LYS A 44 -1.030 -5.754 -9.836 1.00 1.30 C ATOM 644 CE LYS A 44 -0.215 -7.015 -9.522 1.00 1.83 C ATOM 645 NZ LYS A 44 -0.905 -7.911 -8.566 1.00 2.46 N ATOM 0 H LYS A 44 1.360 -1.924 -11.114 1.00 0.76 H new ATOM 0 HA LYS A 44 -0.369 -3.142 -13.162 1.00 0.85 H new ATOM 0 HB2 LYS A 44 -1.038 -2.941 -10.189 1.00 0.90 H new ATOM 0 HB3 LYS A 44 -1.958 -3.776 -11.425 1.00 0.90 H new ATOM 0 HG2 LYS A 44 0.018 -5.377 -11.686 1.00 1.17 H new ATOM 0 HG3 LYS A 44 0.744 -4.609 -10.288 1.00 1.17 H new ATOM 0 HD2 LYS A 44 -1.278 -5.227 -8.914 1.00 1.30 H new ATOM 0 HD3 LYS A 44 -1.972 -6.024 -10.312 1.00 1.30 H new ATOM 0 HE2 LYS A 44 -0.019 -7.557 -10.447 1.00 1.83 H new ATOM 0 HE3 LYS A 44 0.752 -6.726 -9.111 1.00 1.83 H new ATOM 0 HZ1 LYS A 44 -0.314 -8.748 -8.386 1.00 2.46 H new ATOM 0 HZ2 LYS A 44 -1.069 -7.405 -7.672 1.00 2.46 H new ATOM 0 HZ3 LYS A 44 -1.817 -8.210 -8.967 1.00 2.46 H new ATOM 659 N GLY A 45 -0.565 -0.345 -11.445 1.00 0.75 N ATOM 660 CA GLY A 45 -1.196 0.974 -11.327 1.00 0.83 C ATOM 661 C GLY A 45 -2.271 1.039 -10.238 1.00 0.84 C ATOM 662 O GLY A 45 -2.817 0.018 -9.823 1.00 0.93 O ATOM 0 H GLY A 45 0.237 -0.463 -10.826 1.00 0.75 H new ATOM 0 HA2 GLY A 45 -0.428 1.718 -11.114 1.00 0.83 H new ATOM 0 HA3 GLY A 45 -1.643 1.242 -12.285 1.00 0.83 H new ATOM 666 N GLU A 46 -2.565 2.257 -9.771 1.00 0.91 N ATOM 667 CA GLU A 46 -3.424 2.537 -8.604 1.00 1.01 C ATOM 668 C GLU A 46 -4.749 1.754 -8.618 1.00 1.01 C ATOM 669 O GLU A 46 -5.144 1.189 -7.598 1.00 1.25 O ATOM 670 CB GLU A 46 -3.761 4.041 -8.572 1.00 1.26 C ATOM 671 CG GLU A 46 -2.562 4.989 -8.398 1.00 1.50 C ATOM 672 CD GLU A 46 -2.035 5.138 -6.960 1.00 2.39 C ATOM 673 OE1 GLU A 46 -2.520 4.459 -6.023 1.00 3.56 O ATOM 674 OE2 GLU A 46 -1.119 5.977 -6.758 1.00 3.29 O ATOM 0 H GLU A 46 -2.202 3.106 -10.205 1.00 0.91 H new ATOM 0 HA GLU A 46 -2.862 2.224 -7.724 1.00 1.01 H new ATOM 0 HB2 GLU A 46 -4.274 4.300 -9.498 1.00 1.26 H new ATOM 0 HB3 GLU A 46 -4.464 4.220 -7.758 1.00 1.26 H new ATOM 0 HG2 GLU A 46 -1.747 4.635 -9.030 1.00 1.50 H new ATOM 0 HG3 GLU A 46 -2.845 5.975 -8.766 1.00 1.50 H new ATOM 681 N GLU A 47 -5.408 1.672 -9.779 1.00 0.87 N ATOM 682 CA GLU A 47 -6.746 1.088 -9.951 1.00 0.94 C ATOM 683 C GLU A 47 -6.810 -0.430 -9.688 1.00 0.98 C ATOM 684 O GLU A 47 -7.901 -0.976 -9.509 1.00 1.64 O ATOM 685 CB GLU A 47 -7.267 1.389 -11.370 1.00 1.13 C ATOM 686 CG GLU A 47 -7.273 2.883 -11.745 1.00 2.21 C ATOM 687 CD GLU A 47 -7.824 3.139 -13.157 1.00 2.72 C ATOM 688 OE1 GLU A 47 -8.665 2.347 -13.656 1.00 3.37 O ATOM 689 OE2 GLU A 47 -7.426 4.149 -13.791 1.00 3.45 O ATOM 0 H GLU A 47 -5.014 2.021 -10.653 1.00 0.87 H new ATOM 0 HA GLU A 47 -7.379 1.555 -9.196 1.00 0.94 H new ATOM 0 HB2 GLU A 47 -6.653 0.849 -12.091 1.00 1.13 H new ATOM 0 HB3 GLU A 47 -8.281 1.001 -11.461 1.00 1.13 H new ATOM 0 HG2 GLU A 47 -7.873 3.433 -11.020 1.00 2.21 H new ATOM 0 HG3 GLU A 47 -6.258 3.274 -11.680 1.00 2.21 H new ATOM 696 N HIS A 48 -5.666 -1.119 -9.629 1.00 0.76 N ATOM 697 CA HIS A 48 -5.558 -2.557 -9.330 1.00 0.78 C ATOM 698 C HIS A 48 -4.887 -2.851 -7.971 1.00 0.64 C ATOM 699 O HIS A 48 -4.699 -4.018 -7.614 1.00 0.81 O ATOM 700 CB HIS A 48 -4.851 -3.248 -10.507 1.00 0.96 C ATOM 701 CG HIS A 48 -5.714 -3.305 -11.744 1.00 1.36 C ATOM 702 ND1 HIS A 48 -5.833 -2.331 -12.708 1.00 1.55 N ATOM 703 CD2 HIS A 48 -6.565 -4.316 -12.091 1.00 2.22 C ATOM 704 CE1 HIS A 48 -6.732 -2.744 -13.614 1.00 1.88 C ATOM 705 NE2 HIS A 48 -7.229 -3.947 -13.271 1.00 2.34 N ATOM 0 H HIS A 48 -4.759 -0.681 -9.793 1.00 0.76 H new ATOM 0 HA HIS A 48 -6.562 -2.968 -9.222 1.00 0.78 H new ATOM 0 HB2 HIS A 48 -3.928 -2.716 -10.736 1.00 0.96 H new ATOM 0 HB3 HIS A 48 -4.571 -4.260 -10.216 1.00 0.96 H new ATOM 0 HD2 HIS A 48 -6.703 -5.240 -11.550 1.00 2.22 H new ATOM 0 HE1 HIS A 48 -7.017 -2.189 -14.495 1.00 1.88 H new ATOM 0 HE2 HIS A 48 -7.942 -4.481 -13.767 1.00 2.34 H new ATOM 713 N CYS A 49 -4.540 -1.813 -7.201 1.00 0.51 N ATOM 714 CA CYS A 49 -3.721 -1.897 -5.987 1.00 0.49 C ATOM 715 C CYS A 49 -4.460 -1.517 -4.688 1.00 0.59 C ATOM 716 O CYS A 49 -3.810 -1.316 -3.664 1.00 0.59 O ATOM 717 CB CYS A 49 -2.452 -1.063 -6.205 1.00 0.46 C ATOM 718 SG CYS A 49 -1.405 -1.674 -7.551 1.00 0.40 S ATOM 0 H CYS A 49 -4.832 -0.859 -7.414 1.00 0.51 H new ATOM 0 HA CYS A 49 -3.461 -2.944 -5.830 1.00 0.49 H new ATOM 0 HB2 CYS A 49 -2.737 -0.032 -6.417 1.00 0.46 H new ATOM 0 HB3 CYS A 49 -1.872 -1.051 -5.282 1.00 0.46 H new ATOM 723 N GLY A 50 -5.796 -1.425 -4.677 1.00 0.75 N ATOM 724 CA GLY A 50 -6.568 -0.982 -3.507 1.00 0.90 C ATOM 725 C GLY A 50 -6.377 -1.808 -2.225 1.00 0.78 C ATOM 726 O GLY A 50 -6.600 -1.261 -1.145 1.00 0.70 O ATOM 0 H GLY A 50 -6.376 -1.657 -5.484 1.00 0.75 H new ATOM 0 HA2 GLY A 50 -6.303 0.053 -3.292 1.00 0.90 H new ATOM 0 HA3 GLY A 50 -7.626 -0.993 -3.769 1.00 0.90 H new ATOM 730 N HIS A 51 -5.897 -3.059 -2.293 1.00 0.83 N ATOM 731 CA HIS A 51 -5.516 -3.844 -1.104 1.00 0.87 C ATOM 732 C HIS A 51 -4.258 -3.296 -0.395 1.00 0.89 C ATOM 733 O HIS A 51 -4.151 -3.395 0.831 1.00 0.86 O ATOM 734 CB HIS A 51 -5.309 -5.322 -1.477 1.00 1.11 C ATOM 735 CG HIS A 51 -6.561 -6.039 -1.921 1.00 1.44 C ATOM 736 ND1 HIS A 51 -7.074 -6.053 -3.197 1.00 2.89 N ATOM 737 CD2 HIS A 51 -7.373 -6.833 -1.156 1.00 2.30 C ATOM 738 CE1 HIS A 51 -8.168 -6.829 -3.206 1.00 3.30 C ATOM 739 NE2 HIS A 51 -8.411 -7.311 -1.972 1.00 2.90 N ATOM 0 H HIS A 51 -5.761 -3.557 -3.173 1.00 0.83 H new ATOM 0 HA HIS A 51 -6.342 -3.756 -0.399 1.00 0.87 H new ATOM 0 HB2 HIS A 51 -4.569 -5.382 -2.275 1.00 1.11 H new ATOM 0 HB3 HIS A 51 -4.892 -5.845 -0.617 1.00 1.11 H new ATOM 0 HD2 HIS A 51 -7.238 -7.053 -0.107 1.00 2.30 H new ATOM 0 HE1 HIS A 51 -8.769 -7.038 -4.079 1.00 3.30 H new ATOM 0 HE2 HIS A 51 -9.191 -7.903 -1.688 1.00 2.90 H new ATOM 747 N LEU A 52 -3.327 -2.673 -1.135 1.00 1.01 N ATOM 748 CA LEU A 52 -2.182 -1.954 -0.558 1.00 1.11 C ATOM 749 C LEU A 52 -2.724 -0.792 0.280 1.00 0.97 C ATOM 750 O LEU A 52 -2.528 -0.739 1.490 1.00 0.95 O ATOM 751 CB LEU A 52 -1.210 -1.443 -1.659 1.00 1.52 C ATOM 752 CG LEU A 52 -0.288 -2.459 -2.358 1.00 1.08 C ATOM 753 CD1 LEU A 52 0.750 -3.012 -1.391 1.00 1.15 C ATOM 754 CD2 LEU A 52 -1.021 -3.619 -3.026 1.00 2.10 C ATOM 0 H LEU A 52 -3.348 -2.654 -2.155 1.00 1.01 H new ATOM 0 HA LEU A 52 -1.606 -2.633 0.070 1.00 1.11 H new ATOM 0 HB2 LEU A 52 -1.809 -0.955 -2.428 1.00 1.52 H new ATOM 0 HB3 LEU A 52 -0.578 -0.675 -1.212 1.00 1.52 H new ATOM 0 HG LEU A 52 0.197 -1.893 -3.153 1.00 1.08 H new ATOM 0 HD11 LEU A 52 1.387 -3.727 -1.911 1.00 1.15 H new ATOM 0 HD12 LEU A 52 1.360 -2.195 -1.006 1.00 1.15 H new ATOM 0 HD13 LEU A 52 0.246 -3.511 -0.563 1.00 1.15 H new ATOM 0 HD21 LEU A 52 -0.297 -4.286 -3.494 1.00 2.10 H new ATOM 0 HD22 LEU A 52 -1.590 -4.169 -2.277 1.00 2.10 H new ATOM 0 HD23 LEU A 52 -1.700 -3.231 -3.785 1.00 2.10 H new ATOM 766 N ILE A 53 -3.504 0.092 -0.352 1.00 1.02 N ATOM 767 CA ILE A 53 -4.074 1.265 0.315 1.00 1.05 C ATOM 768 C ILE A 53 -4.966 0.848 1.503 1.00 0.83 C ATOM 769 O ILE A 53 -4.883 1.471 2.559 1.00 0.93 O ATOM 770 CB ILE A 53 -4.807 2.183 -0.695 1.00 1.24 C ATOM 771 CG1 ILE A 53 -3.905 2.769 -1.814 1.00 1.42 C ATOM 772 CG2 ILE A 53 -5.368 3.392 0.066 1.00 1.43 C ATOM 773 CD1 ILE A 53 -3.566 1.821 -2.968 1.00 1.65 C ATOM 0 H ILE A 53 -3.757 0.014 -1.337 1.00 1.02 H new ATOM 0 HA ILE A 53 -3.257 1.855 0.731 1.00 1.05 H new ATOM 0 HB ILE A 53 -5.564 1.554 -1.164 1.00 1.24 H new ATOM 0 HG12 ILE A 53 -4.397 3.650 -2.226 1.00 1.42 H new ATOM 0 HG13 ILE A 53 -2.973 3.107 -1.362 1.00 1.42 H new ATOM 0 HG21 ILE A 53 -5.888 4.050 -0.630 1.00 1.43 H new ATOM 0 HG22 ILE A 53 -6.065 3.049 0.831 1.00 1.43 H new ATOM 0 HG23 ILE A 53 -4.550 3.936 0.538 1.00 1.43 H new ATOM 0 HD11 ILE A 53 -2.932 2.337 -3.689 1.00 1.65 H new ATOM 0 HD12 ILE A 53 -3.039 0.949 -2.580 1.00 1.65 H new ATOM 0 HD13 ILE A 53 -4.486 1.500 -3.458 1.00 1.65 H new ATOM 785 N GLU A 54 -5.740 -0.239 1.384 1.00 0.63 N ATOM 786 CA GLU A 54 -6.562 -0.792 2.472 1.00 0.54 C ATOM 787 C GLU A 54 -5.710 -1.204 3.684 1.00 0.61 C ATOM 788 O GLU A 54 -5.992 -0.793 4.812 1.00 0.71 O ATOM 789 CB GLU A 54 -7.406 -1.973 1.953 1.00 0.51 C ATOM 790 CG GLU A 54 -8.251 -2.596 3.071 1.00 0.71 C ATOM 791 CD GLU A 54 -9.283 -3.619 2.583 1.00 0.96 C ATOM 792 OE1 GLU A 54 -9.007 -4.454 1.684 1.00 1.87 O ATOM 793 OE2 GLU A 54 -10.381 -3.662 3.188 1.00 1.79 O ATOM 0 H GLU A 54 -5.815 -0.768 0.515 1.00 0.63 H new ATOM 0 HA GLU A 54 -7.236 -0.007 2.815 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.059 -1.630 1.151 1.00 0.51 H new ATOM 0 HB3 GLU A 54 -6.749 -2.731 1.527 1.00 0.51 H new ATOM 0 HG2 GLU A 54 -7.586 -3.080 3.787 1.00 0.71 H new ATOM 0 HG3 GLU A 54 -8.770 -1.800 3.606 1.00 0.71 H new ATOM 800 N ALA A 55 -4.635 -1.962 3.466 1.00 0.65 N ATOM 801 CA ALA A 55 -3.719 -2.342 4.545 1.00 0.81 C ATOM 802 C ALA A 55 -3.068 -1.115 5.205 1.00 1.01 C ATOM 803 O ALA A 55 -2.898 -1.077 6.423 1.00 1.08 O ATOM 804 CB ALA A 55 -2.654 -3.277 3.970 1.00 0.95 C ATOM 0 H ALA A 55 -4.376 -2.327 2.549 1.00 0.65 H new ATOM 0 HA ALA A 55 -4.284 -2.851 5.325 1.00 0.81 H new ATOM 0 HB1 ALA A 55 -1.963 -3.570 4.760 1.00 0.95 H new ATOM 0 HB2 ALA A 55 -3.133 -4.165 3.559 1.00 0.95 H new ATOM 0 HB3 ALA A 55 -2.106 -2.762 3.181 1.00 0.95 H new ATOM 810 N HIS A 56 -2.715 -0.092 4.425 1.00 1.14 N ATOM 811 CA HIS A 56 -1.959 1.053 4.944 1.00 1.25 C ATOM 812 C HIS A 56 -2.867 2.039 5.705 1.00 1.22 C ATOM 813 O HIS A 56 -2.465 2.564 6.756 1.00 1.33 O ATOM 814 CB HIS A 56 -1.164 1.702 3.800 1.00 1.29 C ATOM 815 CG HIS A 56 -0.352 0.744 2.950 1.00 1.86 C ATOM 816 ND1 HIS A 56 0.132 1.023 1.693 1.00 2.99 N ATOM 817 CD2 HIS A 56 -0.036 -0.568 3.212 1.00 3.52 C ATOM 818 CE1 HIS A 56 0.729 -0.088 1.222 1.00 4.97 C ATOM 819 NE2 HIS A 56 0.632 -1.099 2.102 1.00 5.33 N ATOM 0 H HIS A 56 -2.940 -0.031 3.432 1.00 1.14 H new ATOM 0 HA HIS A 56 -1.239 0.708 5.686 1.00 1.25 H new ATOM 0 HB2 HIS A 56 -1.860 2.235 3.153 1.00 1.29 H new ATOM 0 HB3 HIS A 56 -0.490 2.446 4.224 1.00 1.29 H new ATOM 0 HD2 HIS A 56 -0.265 -1.101 4.123 1.00 3.52 H new ATOM 0 HE1 HIS A 56 1.221 -0.158 0.263 1.00 4.97 H new ATOM 0 HE2 HIS A 56 0.973 -2.053 1.986 1.00 5.33 H new ATOM 827 N LYS A 57 -4.116 2.240 5.247 1.00 1.10 N ATOM 828 CA LYS A 57 -5.131 2.999 6.000 1.00 1.17 C ATOM 829 C LYS A 57 -5.532 2.273 7.280 1.00 1.13 C ATOM 830 O LYS A 57 -5.627 2.902 8.329 1.00 1.26 O ATOM 831 CB LYS A 57 -6.345 3.382 5.123 1.00 1.16 C ATOM 832 CG LYS A 57 -7.303 2.235 4.757 1.00 0.98 C ATOM 833 CD LYS A 57 -8.496 2.649 3.878 1.00 1.21 C ATOM 834 CE LYS A 57 -9.509 3.503 4.655 1.00 2.72 C ATOM 835 NZ LYS A 57 -10.855 3.482 4.030 1.00 2.84 N ATOM 0 H LYS A 57 -4.448 1.884 4.351 1.00 1.10 H new ATOM 0 HA LYS A 57 -4.675 3.941 6.303 1.00 1.17 H new ATOM 0 HB2 LYS A 57 -6.915 4.152 5.643 1.00 1.16 H new ATOM 0 HB3 LYS A 57 -5.975 3.828 4.200 1.00 1.16 H new ATOM 0 HG2 LYS A 57 -6.739 1.460 4.238 1.00 0.98 H new ATOM 0 HG3 LYS A 57 -7.684 1.790 5.677 1.00 0.98 H new ATOM 0 HD2 LYS A 57 -8.135 3.209 3.015 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -8.991 1.757 3.494 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -9.580 3.137 5.679 1.00 2.72 H new ATOM 0 HE3 LYS A 57 -9.151 4.531 4.708 1.00 2.72 H new ATOM 0 HZ1 LYS A 57 -11.506 4.071 4.587 1.00 2.84 H new ATOM 0 HZ2 LYS A 57 -10.794 3.855 3.061 1.00 2.84 H new ATOM 0 HZ3 LYS A 57 -11.210 2.505 4.003 1.00 2.84 H new ATOM 849 N GLU A 58 -5.700 0.951 7.241 1.00 1.00 N ATOM 850 CA GLU A 58 -6.093 0.183 8.432 1.00 1.15 C ATOM 851 C GLU A 58 -4.951 -0.046 9.426 1.00 1.30 C ATOM 852 O GLU A 58 -5.204 -0.118 10.632 1.00 1.53 O ATOM 853 CB GLU A 58 -6.796 -1.118 8.042 1.00 1.30 C ATOM 854 CG GLU A 58 -8.135 -0.780 7.376 1.00 1.35 C ATOM 855 CD GLU A 58 -9.128 -1.930 7.496 1.00 1.83 C ATOM 856 OE1 GLU A 58 -9.114 -2.879 6.674 1.00 1.87 O ATOM 857 OE2 GLU A 58 -9.963 -1.856 8.427 1.00 3.16 O ATOM 0 H GLU A 58 -5.571 0.387 6.401 1.00 1.00 H new ATOM 0 HA GLU A 58 -6.810 0.802 8.971 1.00 1.15 H new ATOM 0 HB2 GLU A 58 -6.171 -1.694 7.360 1.00 1.30 H new ATOM 0 HB3 GLU A 58 -6.960 -1.737 8.924 1.00 1.30 H new ATOM 0 HG2 GLU A 58 -8.556 0.114 7.836 1.00 1.35 H new ATOM 0 HG3 GLU A 58 -7.970 -0.549 6.324 1.00 1.35 H new ATOM 864 N SER A 59 -3.699 -0.059 8.962 1.00 1.29 N ATOM 865 CA SER A 59 -2.532 0.029 9.840 1.00 1.54 C ATOM 866 C SER A 59 -2.484 1.386 10.543 1.00 1.76 C ATOM 867 O SER A 59 -2.476 1.418 11.773 1.00 2.16 O ATOM 868 CB SER A 59 -1.240 -0.258 9.079 1.00 1.61 C ATOM 869 OG SER A 59 -0.161 -0.314 9.994 1.00 2.41 O ATOM 0 H SER A 59 -3.467 -0.131 7.971 1.00 1.29 H new ATOM 0 HA SER A 59 -2.628 -0.739 10.607 1.00 1.54 H new ATOM 0 HB2 SER A 59 -1.324 -1.202 8.540 1.00 1.61 H new ATOM 0 HB3 SER A 59 -1.062 0.519 8.336 1.00 1.61 H new ATOM 0 HG SER A 59 0.670 -0.500 9.509 1.00 2.41 H new ATOM 875 N MET A 60 -2.577 2.522 9.831 1.00 1.59 N ATOM 876 CA MET A 60 -2.592 3.818 10.539 1.00 1.84 C ATOM 877 C MET A 60 -3.870 4.051 11.371 1.00 1.87 C ATOM 878 O MET A 60 -3.806 4.741 12.394 1.00 2.11 O ATOM 879 CB MET A 60 -2.287 4.997 9.607 1.00 1.96 C ATOM 880 CG MET A 60 -0.905 4.960 8.941 1.00 1.80 C ATOM 881 SD MET A 60 0.489 4.375 9.950 1.00 2.50 S ATOM 882 CE MET A 60 1.835 4.578 8.750 1.00 2.51 C ATOM 0 H MET A 60 -2.640 2.575 8.814 1.00 1.59 H new ATOM 0 HA MET A 60 -1.777 3.762 11.260 1.00 1.84 H new ATOM 0 HB2 MET A 60 -3.048 5.030 8.827 1.00 1.96 H new ATOM 0 HB3 MET A 60 -2.374 5.922 10.177 1.00 1.96 H new ATOM 0 HG2 MET A 60 -0.973 4.325 8.058 1.00 1.80 H new ATOM 0 HG3 MET A 60 -0.671 5.966 8.593 1.00 1.80 H new ATOM 0 HE1 MET A 60 2.776 4.264 9.202 1.00 2.51 H new ATOM 0 HE2 MET A 60 1.633 3.967 7.870 1.00 2.51 H new ATOM 0 HE3 MET A 60 1.905 5.625 8.456 1.00 2.51 H new ATOM 892 N ARG A 61 -5.006 3.417 11.031 1.00 1.70 N ATOM 893 CA ARG A 61 -6.200 3.355 11.896 1.00 1.82 C ATOM 894 C ARG A 61 -5.914 2.591 13.189 1.00 2.00 C ATOM 895 O ARG A 61 -6.318 3.045 14.258 1.00 2.19 O ATOM 896 CB ARG A 61 -7.377 2.770 11.101 1.00 1.68 C ATOM 897 CG ARG A 61 -8.730 2.775 11.835 1.00 1.92 C ATOM 898 CD ARG A 61 -8.991 1.539 12.708 1.00 2.03 C ATOM 899 NE ARG A 61 -9.015 0.302 11.908 1.00 2.23 N ATOM 900 CZ ARG A 61 -8.419 -0.863 12.222 1.00 3.38 C ATOM 901 NH1 ARG A 61 -7.736 -1.028 13.365 1.00 4.20 N ATOM 902 NH2 ARG A 61 -8.509 -1.889 11.368 1.00 4.41 N ATOM 0 H ARG A 61 -5.123 2.930 10.143 1.00 1.70 H new ATOM 0 HA ARG A 61 -6.476 4.363 12.206 1.00 1.82 H new ATOM 0 HB2 ARG A 61 -7.483 3.332 10.173 1.00 1.68 H new ATOM 0 HB3 ARG A 61 -7.135 1.743 10.826 1.00 1.68 H new ATOM 0 HG2 ARG A 61 -8.784 3.664 12.463 1.00 1.92 H new ATOM 0 HG3 ARG A 61 -9.528 2.857 11.097 1.00 1.92 H new ATOM 0 HD2 ARG A 61 -8.217 1.463 13.472 1.00 2.03 H new ATOM 0 HD3 ARG A 61 -9.942 1.655 13.228 1.00 2.03 H new ATOM 0 HE ARG A 61 -9.534 0.332 11.030 1.00 2.23 H new ATOM 0 HH11 ARG A 61 -7.656 -0.257 14.027 1.00 4.20 H new ATOM 0 HH12 ARG A 61 -7.296 -1.925 13.571 1.00 4.20 H new ATOM 0 HH21 ARG A 61 -9.024 -1.781 10.494 1.00 4.41 H new ATOM 0 HH22 ARG A 61 -8.063 -2.779 11.591 1.00 4.41 H new ATOM 916 N ALA A 62 -5.153 1.498 13.128 1.00 1.99 N ATOM 917 CA ALA A 62 -4.678 0.776 14.312 1.00 2.22 C ATOM 918 C ALA A 62 -3.659 1.570 15.169 1.00 2.37 C ATOM 919 O ALA A 62 -3.437 1.197 16.326 1.00 2.58 O ATOM 920 CB ALA A 62 -4.138 -0.594 13.882 1.00 2.22 C ATOM 0 H ALA A 62 -4.845 1.084 12.248 1.00 1.99 H new ATOM 0 HA ALA A 62 -5.530 0.637 14.977 1.00 2.22 H new ATOM 0 HB1 ALA A 62 -3.783 -1.136 14.758 1.00 2.22 H new ATOM 0 HB2 ALA A 62 -4.933 -1.163 13.400 1.00 2.22 H new ATOM 0 HB3 ALA A 62 -3.314 -0.457 13.182 1.00 2.22 H new ATOM 926 N LEU A 63 -3.095 2.683 14.668 1.00 2.35 N ATOM 927 CA LEU A 63 -2.313 3.639 15.477 1.00 2.58 C ATOM 928 C LEU A 63 -3.138 4.848 15.961 1.00 2.66 C ATOM 929 O LEU A 63 -2.620 5.683 16.707 1.00 2.77 O ATOM 930 CB LEU A 63 -1.038 4.095 14.733 1.00 2.57 C ATOM 931 CG LEU A 63 0.145 3.109 14.664 1.00 2.71 C ATOM 932 CD1 LEU A 63 0.501 2.484 16.013 1.00 3.25 C ATOM 933 CD2 LEU A 63 -0.083 1.999 13.646 1.00 2.39 C ATOM 0 H LEU A 63 -3.168 2.947 13.686 1.00 2.35 H new ATOM 0 HA LEU A 63 -2.013 3.098 16.374 1.00 2.58 H new ATOM 0 HB2 LEU A 63 -1.320 4.352 13.712 1.00 2.57 H new ATOM 0 HB3 LEU A 63 -0.684 5.011 15.206 1.00 2.57 H new ATOM 0 HG LEU A 63 0.988 3.722 14.345 1.00 2.71 H new ATOM 0 HD11 LEU A 63 1.342 1.802 15.887 1.00 3.25 H new ATOM 0 HD12 LEU A 63 0.774 3.270 16.717 1.00 3.25 H new ATOM 0 HD13 LEU A 63 -0.358 1.934 16.397 1.00 3.25 H new ATOM 0 HD21 LEU A 63 0.779 1.332 13.636 1.00 2.39 H new ATOM 0 HD22 LEU A 63 -0.976 1.435 13.917 1.00 2.39 H new ATOM 0 HD23 LEU A 63 -0.216 2.435 12.656 1.00 2.39 H new