USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 56 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= -0.0271 (180deg=-0.184) USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 1.24 (180deg=1.18) USER MOD Single : A 48 HIS : no HE2:sc= 0.686 K(o=0.69,f=-2.2!) 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 Single : A 60 MET CE :methyl 170:sc= -0.0103 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.241 0.450 6.807 1.00 0.79 N ATOM 432 CA PRO A 31 8.078 0.526 5.603 1.00 0.91 C ATOM 433 C PRO A 31 7.923 -0.641 4.614 1.00 0.79 C ATOM 434 O PRO A 31 8.118 -0.443 3.413 1.00 0.98 O ATOM 435 CB PRO A 31 9.525 0.642 6.110 1.00 1.13 C ATOM 436 CG PRO A 31 9.467 0.106 7.538 1.00 1.01 C ATOM 437 CD PRO A 31 8.095 0.589 7.981 1.00 0.84 C ATOM 0 HA PRO A 31 7.762 1.385 5.011 1.00 0.91 H new ATOM 0 HB2 PRO A 31 10.210 0.060 5.494 1.00 1.13 H new ATOM 0 HB3 PRO A 31 9.874 1.675 6.086 1.00 1.13 H new ATOM 0 HG2 PRO A 31 9.552 -0.980 7.573 1.00 1.01 H new ATOM 0 HG3 PRO A 31 10.266 0.508 8.161 1.00 1.01 H new ATOM 0 HD2 PRO A 31 7.719 -0.005 8.814 1.00 0.84 H new ATOM 0 HD3 PRO A 31 8.133 1.624 8.320 1.00 0.84 H new ATOM 445 N GLU A 32 7.558 -1.845 5.061 1.00 0.63 N ATOM 446 CA GLU A 32 7.340 -2.989 4.162 1.00 0.63 C ATOM 447 C GLU A 32 6.038 -2.832 3.363 1.00 0.59 C ATOM 448 O GLU A 32 6.041 -3.030 2.143 1.00 0.50 O ATOM 449 CB GLU A 32 7.328 -4.320 4.930 1.00 0.72 C ATOM 450 CG GLU A 32 8.531 -4.564 5.845 1.00 1.78 C ATOM 451 CD GLU A 32 9.812 -4.866 5.064 1.00 2.99 C ATOM 452 OE1 GLU A 32 10.476 -3.919 4.575 1.00 4.06 O ATOM 453 OE2 GLU A 32 10.190 -6.057 4.957 1.00 4.02 O ATOM 0 H GLU A 32 7.405 -2.057 6.047 1.00 0.63 H new ATOM 0 HA GLU A 32 8.177 -3.005 3.464 1.00 0.63 H new ATOM 0 HB2 GLU A 32 6.421 -4.364 5.532 1.00 0.72 H new ATOM 0 HB3 GLU A 32 7.271 -5.135 4.209 1.00 0.72 H new ATOM 0 HG2 GLU A 32 8.690 -3.686 6.472 1.00 1.78 H new ATOM 0 HG3 GLU A 32 8.312 -5.397 6.513 1.00 1.78 H new ATOM 460 N THR A 33 4.940 -2.419 4.011 1.00 0.73 N ATOM 461 CA THR A 33 3.673 -2.131 3.309 1.00 0.71 C ATOM 462 C THR A 33 3.825 -0.946 2.352 1.00 0.70 C ATOM 463 O THR A 33 3.377 -1.013 1.208 1.00 0.68 O ATOM 464 CB THR A 33 2.483 -1.863 4.251 1.00 0.79 C ATOM 465 OG1 THR A 33 2.674 -0.699 5.014 1.00 0.84 O ATOM 466 CG2 THR A 33 2.184 -3.000 5.220 1.00 0.81 C ATOM 0 H THR A 33 4.900 -2.276 5.020 1.00 0.73 H new ATOM 0 HA THR A 33 3.449 -3.041 2.752 1.00 0.71 H new ATOM 0 HB THR A 33 1.635 -1.754 3.575 1.00 0.79 H new ATOM 0 HG1 THR A 33 1.899 -0.560 5.598 1.00 0.84 H new ATOM 0 HG21 THR A 33 1.333 -2.730 5.846 1.00 0.81 H new ATOM 0 HG22 THR A 33 1.949 -3.904 4.659 1.00 0.81 H new ATOM 0 HG23 THR A 33 3.055 -3.180 5.850 1.00 0.81 H new ATOM 474 N LYS A 34 4.543 0.104 2.777 1.00 0.77 N ATOM 475 CA LYS A 34 4.912 1.282 1.976 1.00 0.85 C ATOM 476 C LYS A 34 5.642 0.896 0.685 1.00 0.71 C ATOM 477 O LYS A 34 5.228 1.317 -0.401 1.00 0.70 O ATOM 478 CB LYS A 34 5.759 2.197 2.878 1.00 1.17 C ATOM 479 CG LYS A 34 6.580 3.252 2.126 1.00 1.03 C ATOM 480 CD LYS A 34 7.428 4.076 3.101 1.00 1.95 C ATOM 481 CE LYS A 34 8.257 5.094 2.315 1.00 1.98 C ATOM 482 NZ LYS A 34 9.136 5.878 3.212 1.00 3.46 N ATOM 0 H LYS A 34 4.899 0.158 3.731 1.00 0.77 H new ATOM 0 HA LYS A 34 4.018 1.810 1.644 1.00 0.85 H new ATOM 0 HB2 LYS A 34 5.099 2.703 3.582 1.00 1.17 H new ATOM 0 HB3 LYS A 34 6.437 1.579 3.466 1.00 1.17 H new ATOM 0 HG2 LYS A 34 7.227 2.764 1.397 1.00 1.03 H new ATOM 0 HG3 LYS A 34 5.913 3.911 1.570 1.00 1.03 H new ATOM 0 HD2 LYS A 34 6.785 4.588 3.817 1.00 1.95 H new ATOM 0 HD3 LYS A 34 8.084 3.421 3.674 1.00 1.95 H new ATOM 0 HE2 LYS A 34 8.862 4.577 1.570 1.00 1.98 H new ATOM 0 HE3 LYS A 34 7.592 5.767 1.774 1.00 1.98 H new ATOM 0 HZ1 LYS A 34 9.685 6.560 2.651 1.00 3.46 H new ATOM 0 HZ2 LYS A 34 8.555 6.390 3.907 1.00 3.46 H new ATOM 0 HZ3 LYS A 34 9.785 5.236 3.710 1.00 3.46 H new ATOM 496 N LYS A 35 6.706 0.085 0.793 1.00 0.65 N ATOM 497 CA LYS A 35 7.484 -0.391 -0.364 1.00 0.58 C ATOM 498 C LYS A 35 6.648 -1.275 -1.290 1.00 0.44 C ATOM 499 O LYS A 35 6.685 -1.068 -2.504 1.00 0.44 O ATOM 500 CB LYS A 35 8.759 -1.124 0.108 1.00 0.67 C ATOM 501 CG LYS A 35 10.040 -0.288 -0.036 1.00 0.93 C ATOM 502 CD LYS A 35 10.070 1.049 0.730 1.00 1.08 C ATOM 503 CE LYS A 35 11.406 1.773 0.513 1.00 1.52 C ATOM 504 NZ LYS A 35 11.617 2.159 -0.907 1.00 2.55 N ATOM 0 H LYS A 35 7.053 -0.261 1.688 1.00 0.65 H new ATOM 0 HA LYS A 35 7.782 0.482 -0.945 1.00 0.58 H new ATOM 0 HB2 LYS A 35 8.638 -1.410 1.153 1.00 0.67 H new ATOM 0 HB3 LYS A 35 8.871 -2.045 -0.464 1.00 0.67 H new ATOM 0 HG2 LYS A 35 10.883 -0.893 0.298 1.00 0.93 H new ATOM 0 HG3 LYS A 35 10.196 -0.080 -1.095 1.00 0.93 H new ATOM 0 HD2 LYS A 35 9.249 1.683 0.395 1.00 1.08 H new ATOM 0 HD3 LYS A 35 9.919 0.867 1.794 1.00 1.08 H new ATOM 0 HE2 LYS A 35 11.438 2.665 1.138 1.00 1.52 H new ATOM 0 HE3 LYS A 35 12.223 1.128 0.837 1.00 1.52 H new ATOM 0 HZ1 LYS A 35 12.422 2.815 -0.973 1.00 2.55 H new ATOM 0 HZ2 LYS A 35 11.816 1.309 -1.472 1.00 2.55 H new ATOM 0 HZ3 LYS A 35 10.761 2.624 -1.271 1.00 2.55 H new ATOM 518 N ALA A 36 5.847 -2.188 -0.733 1.00 0.45 N ATOM 519 CA ALA A 36 4.970 -3.068 -1.512 1.00 0.45 C ATOM 520 C ALA A 36 3.889 -2.287 -2.284 1.00 0.45 C ATOM 521 O ALA A 36 3.656 -2.560 -3.465 1.00 0.45 O ATOM 522 CB ALA A 36 4.336 -4.104 -0.575 1.00 0.51 C ATOM 0 H ALA A 36 5.788 -2.338 0.274 1.00 0.45 H new ATOM 0 HA ALA A 36 5.576 -3.574 -2.264 1.00 0.45 H new ATOM 0 HB1 ALA A 36 3.683 -4.761 -1.148 1.00 0.51 H new ATOM 0 HB2 ALA A 36 5.120 -4.695 -0.102 1.00 0.51 H new ATOM 0 HB3 ALA A 36 3.754 -3.593 0.192 1.00 0.51 H new ATOM 528 N ARG A 37 3.284 -1.276 -1.644 1.00 0.55 N ATOM 529 CA ARG A 37 2.334 -0.338 -2.255 1.00 0.62 C ATOM 530 C ARG A 37 2.978 0.401 -3.427 1.00 0.56 C ATOM 531 O ARG A 37 2.466 0.323 -4.539 1.00 0.55 O ATOM 532 CB ARG A 37 1.806 0.636 -1.186 1.00 0.84 C ATOM 533 CG ARG A 37 0.726 1.570 -1.744 1.00 0.86 C ATOM 534 CD ARG A 37 0.215 2.507 -0.647 1.00 1.26 C ATOM 535 NE ARG A 37 -0.706 3.518 -1.184 1.00 2.02 N ATOM 536 CZ ARG A 37 -0.348 4.632 -1.851 1.00 2.06 C ATOM 537 NH1 ARG A 37 0.940 4.950 -2.057 1.00 2.36 N ATOM 538 NH2 ARG A 37 -1.303 5.444 -2.324 1.00 3.54 N ATOM 0 H ARG A 37 3.448 -1.083 -0.656 1.00 0.55 H new ATOM 0 HA ARG A 37 1.487 -0.895 -2.656 1.00 0.62 H new ATOM 0 HB2 ARG A 37 1.398 0.069 -0.349 1.00 0.84 H new ATOM 0 HB3 ARG A 37 2.633 1.230 -0.796 1.00 0.84 H new ATOM 0 HG2 ARG A 37 1.132 2.154 -2.570 1.00 0.86 H new ATOM 0 HG3 ARG A 37 -0.101 0.983 -2.144 1.00 0.86 H new ATOM 0 HD2 ARG A 37 -0.292 1.925 0.123 1.00 1.26 H new ATOM 0 HD3 ARG A 37 1.060 3.002 -0.168 1.00 1.26 H new ATOM 0 HE ARG A 37 -1.704 3.363 -1.039 1.00 2.02 H new ATOM 0 HH11 ARG A 37 1.678 4.341 -1.705 1.00 2.36 H new ATOM 0 HH12 ARG A 37 1.180 5.801 -2.566 1.00 2.36 H new ATOM 0 HH21 ARG A 37 -2.286 5.215 -2.177 1.00 3.54 H new ATOM 0 HH22 ARG A 37 -1.047 6.291 -2.831 1.00 3.54 H new ATOM 552 N ASP A 38 4.133 1.033 -3.210 1.00 0.58 N ATOM 553 CA ASP A 38 4.865 1.755 -4.257 1.00 0.65 C ATOM 554 C ASP A 38 5.241 0.849 -5.436 1.00 0.56 C ATOM 555 O ASP A 38 5.145 1.284 -6.582 1.00 0.63 O ATOM 556 CB ASP A 38 6.137 2.394 -3.672 1.00 0.78 C ATOM 557 CG ASP A 38 5.904 3.719 -2.947 1.00 1.71 C ATOM 558 OD1 ASP A 38 4.834 4.348 -3.112 1.00 3.08 O ATOM 559 OD2 ASP A 38 6.820 4.184 -2.232 1.00 2.45 O ATOM 0 H ASP A 38 4.591 1.060 -2.299 1.00 0.58 H new ATOM 0 HA ASP A 38 4.199 2.531 -4.635 1.00 0.65 H new ATOM 0 HB2 ASP A 38 6.596 1.690 -2.978 1.00 0.78 H new ATOM 0 HB3 ASP A 38 6.851 2.557 -4.479 1.00 0.78 H new ATOM 564 N ALA A 39 5.604 -0.410 -5.167 1.00 0.48 N ATOM 565 CA ALA A 39 5.929 -1.405 -6.186 1.00 0.51 C ATOM 566 C ALA A 39 4.702 -1.857 -7.002 1.00 0.47 C ATOM 567 O ALA A 39 4.812 -2.021 -8.217 1.00 0.60 O ATOM 568 CB ALA A 39 6.619 -2.584 -5.499 1.00 0.55 C ATOM 0 H ALA A 39 5.681 -0.769 -4.215 1.00 0.48 H new ATOM 0 HA ALA A 39 6.600 -0.952 -6.916 1.00 0.51 H new ATOM 0 HB1 ALA A 39 6.871 -3.341 -6.242 1.00 0.55 H new ATOM 0 HB2 ALA A 39 7.529 -2.238 -5.010 1.00 0.55 H new ATOM 0 HB3 ALA A 39 5.949 -3.015 -4.755 1.00 0.55 H new ATOM 574 N CYS A 40 3.529 -2.011 -6.379 1.00 0.35 N ATOM 575 CA CYS A 40 2.280 -2.322 -7.088 1.00 0.35 C ATOM 576 C CYS A 40 1.801 -1.117 -7.923 1.00 0.27 C ATOM 577 O CYS A 40 1.379 -1.283 -9.069 1.00 0.33 O ATOM 578 CB CYS A 40 1.231 -2.764 -6.052 1.00 0.42 C ATOM 579 SG CYS A 40 -0.298 -3.503 -6.707 1.00 0.50 S ATOM 0 H CYS A 40 3.417 -1.924 -5.369 1.00 0.35 H new ATOM 0 HA CYS A 40 2.444 -3.135 -7.795 1.00 0.35 H new ATOM 0 HB2 CYS A 40 1.698 -3.485 -5.381 1.00 0.42 H new ATOM 0 HB3 CYS A 40 0.960 -1.897 -5.450 1.00 0.42 H new ATOM 584 N ILE A 41 1.937 0.114 -7.406 1.00 0.30 N ATOM 585 CA ILE A 41 1.648 1.339 -8.171 1.00 0.44 C ATOM 586 C ILE A 41 2.642 1.499 -9.338 1.00 0.59 C ATOM 587 O ILE A 41 2.220 1.899 -10.426 1.00 0.67 O ATOM 588 CB ILE A 41 1.555 2.576 -7.238 1.00 0.62 C ATOM 589 CG1 ILE A 41 0.156 2.726 -6.591 1.00 0.72 C ATOM 590 CG2 ILE A 41 1.791 3.893 -8.001 1.00 0.87 C ATOM 591 CD1 ILE A 41 -0.301 1.608 -5.650 1.00 0.71 C ATOM 0 H ILE A 41 2.249 0.289 -6.451 1.00 0.30 H new ATOM 0 HA ILE A 41 0.663 1.252 -8.629 1.00 0.44 H new ATOM 0 HB ILE A 41 2.322 2.404 -6.483 1.00 0.62 H new ATOM 0 HG12 ILE A 41 0.139 3.664 -6.035 1.00 0.72 H new ATOM 0 HG13 ILE A 41 -0.579 2.816 -7.391 1.00 0.72 H new ATOM 0 HG21 ILE A 41 1.717 4.732 -7.310 1.00 0.87 H new ATOM 0 HG22 ILE A 41 2.784 3.880 -8.451 1.00 0.87 H new ATOM 0 HG23 ILE A 41 1.040 4.000 -8.783 1.00 0.87 H new ATOM 0 HD11 ILE A 41 -1.295 1.838 -5.267 1.00 0.71 H new ATOM 0 HD12 ILE A 41 -0.331 0.664 -6.194 1.00 0.71 H new ATOM 0 HD13 ILE A 41 0.398 1.525 -4.818 1.00 0.71 H new ATOM 603 N ILE A 42 3.914 1.111 -9.166 1.00 0.67 N ATOM 604 CA ILE A 42 4.884 0.983 -10.277 1.00 0.84 C ATOM 605 C ILE A 42 4.430 -0.051 -11.325 1.00 0.87 C ATOM 606 O ILE A 42 4.580 0.194 -12.522 1.00 1.05 O ATOM 607 CB ILE A 42 6.303 0.667 -9.730 1.00 0.90 C ATOM 608 CG1 ILE A 42 6.969 1.966 -9.228 1.00 0.98 C ATOM 609 CG2 ILE A 42 7.228 -0.035 -10.747 1.00 1.05 C ATOM 610 CD1 ILE A 42 8.186 1.721 -8.323 1.00 1.96 C ATOM 0 H ILE A 42 4.305 0.876 -8.254 1.00 0.67 H new ATOM 0 HA ILE A 42 4.928 1.943 -10.791 1.00 0.84 H new ATOM 0 HB ILE A 42 6.163 -0.038 -8.911 1.00 0.90 H new ATOM 0 HG12 ILE A 42 7.279 2.561 -10.087 1.00 0.98 H new ATOM 0 HG13 ILE A 42 6.232 2.555 -8.681 1.00 0.98 H new ATOM 0 HG21 ILE A 42 8.199 -0.221 -10.288 1.00 1.05 H new ATOM 0 HG22 ILE A 42 6.783 -0.983 -11.050 1.00 1.05 H new ATOM 0 HG23 ILE A 42 7.356 0.602 -11.622 1.00 1.05 H new ATOM 0 HD11 ILE A 42 8.603 2.677 -8.008 1.00 1.96 H new ATOM 0 HD12 ILE A 42 7.878 1.152 -7.445 1.00 1.96 H new ATOM 0 HD13 ILE A 42 8.941 1.159 -8.873 1.00 1.96 H new ATOM 622 N GLU A 43 3.891 -1.197 -10.899 1.00 0.77 N ATOM 623 CA GLU A 43 3.490 -2.307 -11.778 1.00 0.88 C ATOM 624 C GLU A 43 2.207 -1.996 -12.574 1.00 1.00 C ATOM 625 O GLU A 43 2.196 -2.128 -13.799 1.00 1.40 O ATOM 626 CB GLU A 43 3.302 -3.583 -10.929 1.00 0.98 C ATOM 627 CG GLU A 43 3.886 -4.887 -11.490 1.00 1.84 C ATOM 628 CD GLU A 43 3.358 -5.318 -12.869 1.00 3.22 C ATOM 629 OE1 GLU A 43 2.282 -5.963 -12.953 1.00 4.41 O ATOM 630 OE2 GLU A 43 4.054 -5.065 -13.884 1.00 3.90 O ATOM 0 H GLU A 43 3.716 -1.386 -9.912 1.00 0.77 H new ATOM 0 HA GLU A 43 4.282 -2.458 -12.511 1.00 0.88 H new ATOM 0 HB2 GLU A 43 3.747 -3.407 -9.950 1.00 0.98 H new ATOM 0 HB3 GLU A 43 2.234 -3.731 -10.772 1.00 0.98 H new ATOM 0 HG2 GLU A 43 4.969 -4.780 -11.554 1.00 1.84 H new ATOM 0 HG3 GLU A 43 3.686 -5.688 -10.779 1.00 1.84 H new ATOM 637 N LYS A 44 1.130 -1.581 -11.891 1.00 0.77 N ATOM 638 CA LYS A 44 -0.247 -1.530 -12.430 1.00 0.88 C ATOM 639 C LYS A 44 -0.977 -0.200 -12.199 1.00 0.79 C ATOM 640 O LYS A 44 -1.874 0.134 -12.983 1.00 1.03 O ATOM 641 CB LYS A 44 -1.087 -2.641 -11.774 1.00 0.98 C ATOM 642 CG LYS A 44 -0.607 -4.075 -12.050 1.00 1.52 C ATOM 643 CD LYS A 44 -1.379 -5.095 -11.198 1.00 1.50 C ATOM 644 CE LYS A 44 -1.000 -6.554 -11.499 1.00 2.30 C ATOM 645 NZ LYS A 44 0.400 -6.883 -11.148 1.00 3.18 N ATOM 0 H LYS A 44 1.189 -1.262 -10.924 1.00 0.77 H new ATOM 0 HA LYS A 44 -0.143 -1.657 -13.508 1.00 0.88 H new ATOM 0 HB2 LYS A 44 -1.096 -2.479 -10.696 1.00 0.98 H new ATOM 0 HB3 LYS A 44 -2.117 -2.547 -12.119 1.00 0.98 H new ATOM 0 HG2 LYS A 44 -0.738 -4.308 -13.107 1.00 1.52 H new ATOM 0 HG3 LYS A 44 0.459 -4.152 -11.836 1.00 1.52 H new ATOM 0 HD2 LYS A 44 -1.195 -4.890 -10.143 1.00 1.50 H new ATOM 0 HD3 LYS A 44 -2.448 -4.963 -11.366 1.00 1.50 H new ATOM 0 HE2 LYS A 44 -1.669 -7.216 -10.950 1.00 2.30 H new ATOM 0 HE3 LYS A 44 -1.157 -6.751 -12.560 1.00 2.30 H new ATOM 0 HZ1 LYS A 44 0.512 -7.916 -11.099 1.00 3.18 H new ATOM 0 HZ2 LYS A 44 1.039 -6.500 -11.873 1.00 3.18 H new ATOM 0 HZ3 LYS A 44 0.634 -6.465 -10.225 1.00 3.18 H new ATOM 659 N GLY A 45 -0.631 0.525 -11.136 1.00 0.64 N ATOM 660 CA GLY A 45 -1.329 1.738 -10.692 1.00 0.76 C ATOM 661 C GLY A 45 -2.424 1.507 -9.637 1.00 0.74 C ATOM 662 O GLY A 45 -2.879 0.382 -9.418 1.00 0.75 O ATOM 0 H GLY A 45 0.162 0.282 -10.543 1.00 0.64 H new ATOM 0 HA2 GLY A 45 -0.595 2.434 -10.286 1.00 0.76 H new ATOM 0 HA3 GLY A 45 -1.778 2.220 -11.561 1.00 0.76 H new ATOM 666 N GLU A 46 -2.835 2.585 -8.960 1.00 0.98 N ATOM 667 CA GLU A 46 -3.733 2.551 -7.791 1.00 1.16 C ATOM 668 C GLU A 46 -5.075 1.833 -8.007 1.00 1.11 C ATOM 669 O GLU A 46 -5.561 1.168 -7.089 1.00 1.32 O ATOM 670 CB GLU A 46 -4.059 3.978 -7.316 1.00 1.54 C ATOM 671 CG GLU A 46 -2.902 4.668 -6.586 1.00 1.91 C ATOM 672 CD GLU A 46 -3.392 5.876 -5.781 1.00 2.67 C ATOM 673 OE1 GLU A 46 -4.330 5.734 -4.958 1.00 3.89 O ATOM 674 OE2 GLU A 46 -2.804 6.979 -5.879 1.00 2.99 O ATOM 0 H GLU A 46 -2.548 3.530 -9.213 1.00 0.98 H new ATOM 0 HA GLU A 46 -3.171 1.980 -7.053 1.00 1.16 H new ATOM 0 HB2 GLU A 46 -4.343 4.581 -8.178 1.00 1.54 H new ATOM 0 HB3 GLU A 46 -4.924 3.941 -6.653 1.00 1.54 H new ATOM 0 HG2 GLU A 46 -2.415 3.957 -5.919 1.00 1.91 H new ATOM 0 HG3 GLU A 46 -2.153 4.990 -7.310 1.00 1.91 H new ATOM 681 N GLU A 47 -5.680 1.940 -9.194 1.00 1.00 N ATOM 682 CA GLU A 47 -7.003 1.362 -9.500 1.00 1.09 C ATOM 683 C GLU A 47 -6.984 -0.180 -9.526 1.00 1.03 C ATOM 684 O GLU A 47 -8.037 -0.821 -9.483 1.00 1.67 O ATOM 685 CB GLU A 47 -7.514 1.905 -10.849 1.00 1.23 C ATOM 686 CG GLU A 47 -7.709 3.432 -10.912 1.00 2.92 C ATOM 687 CD GLU A 47 -8.996 3.966 -10.256 1.00 4.56 C ATOM 688 OE1 GLU A 47 -9.578 3.313 -9.349 1.00 5.70 O ATOM 689 OE2 GLU A 47 -9.445 5.065 -10.664 1.00 5.35 O ATOM 0 H GLU A 47 -5.264 2.435 -9.983 1.00 1.00 H new ATOM 0 HA GLU A 47 -7.679 1.661 -8.699 1.00 1.09 H new ATOM 0 HB2 GLU A 47 -6.812 1.612 -11.629 1.00 1.23 H new ATOM 0 HB3 GLU A 47 -8.465 1.424 -11.079 1.00 1.23 H new ATOM 0 HG2 GLU A 47 -6.854 3.910 -10.434 1.00 2.92 H new ATOM 0 HG3 GLU A 47 -7.702 3.738 -11.958 1.00 2.92 H new ATOM 696 N HIS A 48 -5.790 -0.780 -9.549 1.00 0.70 N ATOM 697 CA HIS A 48 -5.543 -2.227 -9.616 1.00 0.66 C ATOM 698 C HIS A 48 -4.841 -2.782 -8.352 1.00 0.57 C ATOM 699 O HIS A 48 -4.543 -3.979 -8.270 1.00 0.72 O ATOM 700 CB HIS A 48 -4.720 -2.487 -10.884 1.00 0.81 C ATOM 701 CG HIS A 48 -5.260 -1.827 -12.138 1.00 1.27 C ATOM 702 ND1 HIS A 48 -4.620 -0.860 -12.883 1.00 1.91 N ATOM 703 CD2 HIS A 48 -6.473 -2.050 -12.735 1.00 1.93 C ATOM 704 CE1 HIS A 48 -5.409 -0.532 -13.917 1.00 2.19 C ATOM 705 NE2 HIS A 48 -6.556 -1.234 -13.877 1.00 2.19 N ATOM 0 H HIS A 48 -4.923 -0.243 -9.520 1.00 0.70 H new ATOM 0 HA HIS A 48 -6.495 -2.756 -9.657 1.00 0.66 H new ATOM 0 HB2 HIS A 48 -3.701 -2.138 -10.717 1.00 0.81 H new ATOM 0 HB3 HIS A 48 -4.666 -3.563 -11.051 1.00 0.81 H new ATOM 0 HD1 HIS A 48 -3.703 -0.462 -12.682 1.00 1.91 H new ATOM 0 HD2 HIS A 48 -7.234 -2.734 -12.388 1.00 1.93 H new ATOM 0 HE1 HIS A 48 -5.158 0.194 -14.676 1.00 2.19 H new ATOM 713 N CYS A 49 -4.570 -1.911 -7.369 1.00 0.49 N ATOM 714 CA CYS A 49 -3.816 -2.181 -6.135 1.00 0.47 C ATOM 715 C CYS A 49 -4.610 -1.837 -4.855 1.00 0.46 C ATOM 716 O CYS A 49 -4.026 -1.664 -3.781 1.00 0.51 O ATOM 717 CB CYS A 49 -2.483 -1.417 -6.206 1.00 0.49 C ATOM 718 SG CYS A 49 -1.365 -1.966 -7.525 1.00 0.47 S ATOM 0 H CYS A 49 -4.889 -0.943 -7.416 1.00 0.49 H new ATOM 0 HA CYS A 49 -3.626 -3.252 -6.068 1.00 0.47 H new ATOM 0 HB2 CYS A 49 -2.694 -0.357 -6.345 1.00 0.49 H new ATOM 0 HB3 CYS A 49 -1.971 -1.517 -5.249 1.00 0.49 H new ATOM 723 N GLY A 50 -5.939 -1.709 -4.954 1.00 0.49 N ATOM 724 CA GLY A 50 -6.820 -1.203 -3.899 1.00 0.55 C ATOM 725 C GLY A 50 -6.756 -1.951 -2.562 1.00 0.43 C ATOM 726 O GLY A 50 -6.919 -1.321 -1.512 1.00 0.44 O ATOM 0 H GLY A 50 -6.446 -1.964 -5.801 1.00 0.49 H new ATOM 0 HA2 GLY A 50 -6.577 -0.156 -3.720 1.00 0.55 H new ATOM 0 HA3 GLY A 50 -7.847 -1.234 -4.263 1.00 0.55 H new ATOM 730 N HIS A 51 -6.445 -3.252 -2.554 1.00 0.43 N ATOM 731 CA HIS A 51 -6.297 -4.025 -1.312 1.00 0.48 C ATOM 732 C HIS A 51 -4.903 -3.876 -0.670 1.00 0.40 C ATOM 733 O HIS A 51 -4.781 -3.939 0.555 1.00 0.42 O ATOM 734 CB HIS A 51 -6.719 -5.482 -1.547 1.00 0.88 C ATOM 735 CG HIS A 51 -8.139 -5.576 -2.053 1.00 1.91 C ATOM 736 ND1 HIS A 51 -8.525 -5.968 -3.311 1.00 3.02 N ATOM 737 CD2 HIS A 51 -9.272 -5.165 -1.399 1.00 3.38 C ATOM 738 CE1 HIS A 51 -9.847 -5.794 -3.429 1.00 3.95 C ATOM 739 NE2 HIS A 51 -10.353 -5.283 -2.288 1.00 4.17 N ATOM 0 H HIS A 51 -6.289 -3.798 -3.402 1.00 0.43 H new ATOM 0 HA HIS A 51 -6.974 -3.606 -0.567 1.00 0.48 H new ATOM 0 HB2 HIS A 51 -6.044 -5.945 -2.267 1.00 0.88 H new ATOM 0 HB3 HIS A 51 -6.626 -6.043 -0.617 1.00 0.88 H new ATOM 0 HD2 HIS A 51 -9.324 -4.812 -0.379 1.00 3.38 H new ATOM 0 HE1 HIS A 51 -10.425 -6.029 -4.311 1.00 3.95 H new ATOM 0 HE2 HIS A 51 -11.325 -5.033 -2.107 1.00 4.17 H new ATOM 747 N LEU A 52 -3.865 -3.560 -1.453 1.00 0.49 N ATOM 748 CA LEU A 52 -2.561 -3.149 -0.923 1.00 0.61 C ATOM 749 C LEU A 52 -2.661 -1.743 -0.289 1.00 0.58 C ATOM 750 O LEU A 52 -2.152 -1.497 0.804 1.00 0.62 O ATOM 751 CB LEU A 52 -1.520 -3.201 -2.068 1.00 0.82 C ATOM 752 CG LEU A 52 -0.104 -3.663 -1.670 1.00 0.76 C ATOM 753 CD1 LEU A 52 0.419 -2.965 -0.418 1.00 0.76 C ATOM 754 CD2 LEU A 52 -0.045 -5.172 -1.439 1.00 1.13 C ATOM 0 H LEU A 52 -3.906 -3.582 -2.472 1.00 0.49 H new ATOM 0 HA LEU A 52 -2.239 -3.829 -0.134 1.00 0.61 H new ATOM 0 HB2 LEU A 52 -1.895 -3.869 -2.844 1.00 0.82 H new ATOM 0 HB3 LEU A 52 -1.446 -2.208 -2.511 1.00 0.82 H new ATOM 0 HG LEU A 52 0.531 -3.390 -2.513 1.00 0.76 H new ATOM 0 HD11 LEU A 52 1.419 -3.332 -0.188 1.00 0.76 H new ATOM 0 HD12 LEU A 52 0.457 -1.889 -0.590 1.00 0.76 H new ATOM 0 HD13 LEU A 52 -0.246 -3.175 0.420 1.00 0.76 H new ATOM 0 HD21 LEU A 52 0.969 -5.458 -1.160 1.00 1.13 H new ATOM 0 HD22 LEU A 52 -0.732 -5.445 -0.638 1.00 1.13 H new ATOM 0 HD23 LEU A 52 -0.330 -5.692 -2.354 1.00 1.13 H new ATOM 766 N ILE A 53 -3.398 -0.843 -0.946 1.00 0.58 N ATOM 767 CA ILE A 53 -3.755 0.495 -0.439 1.00 0.65 C ATOM 768 C ILE A 53 -4.565 0.396 0.862 1.00 0.55 C ATOM 769 O ILE A 53 -4.285 1.142 1.801 1.00 0.63 O ATOM 770 CB ILE A 53 -4.513 1.260 -1.542 1.00 0.77 C ATOM 771 CG1 ILE A 53 -3.513 1.649 -2.653 1.00 0.91 C ATOM 772 CG2 ILE A 53 -5.269 2.504 -1.040 1.00 0.86 C ATOM 773 CD1 ILE A 53 -4.231 1.983 -3.956 1.00 0.90 C ATOM 0 H ILE A 53 -3.777 -1.026 -1.875 1.00 0.58 H new ATOM 0 HA ILE A 53 -2.849 1.049 -0.192 1.00 0.65 H new ATOM 0 HB ILE A 53 -5.283 0.590 -1.925 1.00 0.77 H new ATOM 0 HG12 ILE A 53 -2.924 2.507 -2.330 1.00 0.91 H new ATOM 0 HG13 ILE A 53 -2.815 0.828 -2.820 1.00 0.91 H new ATOM 0 HG21 ILE A 53 -5.775 2.985 -1.877 1.00 0.86 H new ATOM 0 HG22 ILE A 53 -6.005 2.206 -0.294 1.00 0.86 H new ATOM 0 HG23 ILE A 53 -4.562 3.203 -0.593 1.00 0.86 H new ATOM 0 HD11 ILE A 53 -3.498 2.252 -4.717 1.00 0.90 H new ATOM 0 HD12 ILE A 53 -4.799 1.115 -4.291 1.00 0.90 H new ATOM 0 HD13 ILE A 53 -4.910 2.820 -3.793 1.00 0.90 H new ATOM 785 N GLU A 54 -5.517 -0.544 0.932 1.00 0.44 N ATOM 786 CA GLU A 54 -6.270 -0.887 2.154 1.00 0.47 C ATOM 787 C GLU A 54 -5.328 -1.306 3.294 1.00 0.43 C ATOM 788 O GLU A 54 -5.409 -0.777 4.399 1.00 0.50 O ATOM 789 CB GLU A 54 -7.288 -2.011 1.868 1.00 0.55 C ATOM 790 CG GLU A 54 -8.002 -2.538 3.125 1.00 0.82 C ATOM 791 CD GLU A 54 -8.850 -3.780 2.837 1.00 1.19 C ATOM 792 OE1 GLU A 54 -8.295 -4.886 2.622 1.00 2.53 O ATOM 793 OE2 GLU A 54 -10.102 -3.678 2.897 1.00 1.54 O ATOM 0 H GLU A 54 -5.794 -1.102 0.124 1.00 0.44 H new ATOM 0 HA GLU A 54 -6.809 0.006 2.470 1.00 0.47 H new ATOM 0 HB2 GLU A 54 -8.035 -1.642 1.165 1.00 0.55 H new ATOM 0 HB3 GLU A 54 -6.773 -2.839 1.380 1.00 0.55 H new ATOM 0 HG2 GLU A 54 -7.261 -2.776 3.888 1.00 0.82 H new ATOM 0 HG3 GLU A 54 -8.639 -1.753 3.534 1.00 0.82 H new ATOM 800 N ALA A 55 -4.422 -2.244 3.022 1.00 0.37 N ATOM 801 CA ALA A 55 -3.523 -2.803 4.031 1.00 0.42 C ATOM 802 C ALA A 55 -2.585 -1.731 4.618 1.00 0.49 C ATOM 803 O ALA A 55 -2.440 -1.623 5.839 1.00 0.49 O ATOM 804 CB ALA A 55 -2.747 -3.955 3.384 1.00 0.53 C ATOM 0 H ALA A 55 -4.290 -2.640 2.091 1.00 0.37 H new ATOM 0 HA ALA A 55 -4.101 -3.180 4.875 1.00 0.42 H new ATOM 0 HB1 ALA A 55 -2.067 -4.392 4.115 1.00 0.53 H new ATOM 0 HB2 ALA A 55 -3.447 -4.716 3.039 1.00 0.53 H new ATOM 0 HB3 ALA A 55 -2.175 -3.577 2.537 1.00 0.53 H new ATOM 810 N HIS A 56 -2.016 -0.892 3.746 1.00 0.64 N ATOM 811 CA HIS A 56 -1.188 0.257 4.115 1.00 0.73 C ATOM 812 C HIS A 56 -1.977 1.300 4.928 1.00 0.69 C ATOM 813 O HIS A 56 -1.498 1.737 5.974 1.00 0.71 O ATOM 814 CB HIS A 56 -0.599 0.839 2.819 1.00 0.84 C ATOM 815 CG HIS A 56 0.225 2.096 2.976 1.00 1.14 C ATOM 816 ND1 HIS A 56 -0.171 3.364 2.616 1.00 1.38 N ATOM 817 CD2 HIS A 56 1.534 2.185 3.367 1.00 1.96 C ATOM 818 CE1 HIS A 56 0.869 4.194 2.783 1.00 2.18 C ATOM 819 NE2 HIS A 56 1.943 3.519 3.230 1.00 2.57 N ATOM 0 H HIS A 56 -2.123 -0.998 2.737 1.00 0.64 H new ATOM 0 HA HIS A 56 -0.379 -0.058 4.774 1.00 0.73 H new ATOM 0 HB2 HIS A 56 0.023 0.076 2.350 1.00 0.84 H new ATOM 0 HB3 HIS A 56 -1.419 1.048 2.132 1.00 0.84 H new ATOM 0 HD2 HIS A 56 2.146 1.368 3.720 1.00 1.96 H new ATOM 0 HE1 HIS A 56 0.847 5.256 2.586 1.00 2.18 H new ATOM 0 HE2 HIS A 56 2.868 3.900 3.429 1.00 2.57 H new ATOM 827 N LYS A 57 -3.206 1.664 4.522 1.00 0.70 N ATOM 828 CA LYS A 57 -3.996 2.692 5.228 1.00 0.79 C ATOM 829 C LYS A 57 -4.576 2.211 6.562 1.00 0.68 C ATOM 830 O LYS A 57 -4.579 2.970 7.526 1.00 0.76 O ATOM 831 CB LYS A 57 -5.042 3.329 4.294 1.00 1.02 C ATOM 832 CG LYS A 57 -6.312 2.496 4.052 1.00 0.93 C ATOM 833 CD LYS A 57 -7.254 3.105 2.997 1.00 1.47 C ATOM 834 CE LYS A 57 -7.643 4.554 3.317 1.00 2.49 C ATOM 835 NZ LYS A 57 -8.695 5.065 2.409 1.00 2.60 N ATOM 0 H LYS A 57 -3.675 1.263 3.710 1.00 0.70 H new ATOM 0 HA LYS A 57 -3.303 3.484 5.512 1.00 0.79 H new ATOM 0 HB2 LYS A 57 -5.335 4.293 4.710 1.00 1.02 H new ATOM 0 HB3 LYS A 57 -4.570 3.527 3.332 1.00 1.02 H new ATOM 0 HG2 LYS A 57 -6.025 1.493 3.735 1.00 0.93 H new ATOM 0 HG3 LYS A 57 -6.853 2.391 4.993 1.00 0.93 H new ATOM 0 HD2 LYS A 57 -6.771 3.070 2.021 1.00 1.47 H new ATOM 0 HD3 LYS A 57 -8.156 2.498 2.928 1.00 1.47 H new ATOM 0 HE2 LYS A 57 -7.994 4.615 4.347 1.00 2.49 H new ATOM 0 HE3 LYS A 57 -6.761 5.190 3.242 1.00 2.49 H new ATOM 0 HZ1 LYS A 57 -8.926 6.047 2.663 1.00 2.60 H new ATOM 0 HZ2 LYS A 57 -8.352 5.032 1.428 1.00 2.60 H new ATOM 0 HZ3 LYS A 57 -9.547 4.475 2.498 1.00 2.60 H new ATOM 849 N GLU A 58 -4.993 0.949 6.660 1.00 0.58 N ATOM 850 CA GLU A 58 -5.440 0.342 7.928 1.00 0.70 C ATOM 851 C GLU A 58 -4.264 0.131 8.910 1.00 0.67 C ATOM 852 O GLU A 58 -4.425 0.346 10.119 1.00 0.82 O ATOM 853 CB GLU A 58 -6.236 -0.957 7.672 1.00 0.91 C ATOM 854 CG GLU A 58 -7.605 -0.662 7.024 1.00 1.11 C ATOM 855 CD GLU A 58 -8.512 -1.892 6.808 1.00 1.44 C ATOM 856 OE1 GLU A 58 -8.205 -3.020 7.270 1.00 1.77 O ATOM 857 OE2 GLU A 58 -9.593 -1.731 6.187 1.00 2.66 O ATOM 0 H GLU A 58 -5.033 0.312 5.865 1.00 0.58 H new ATOM 0 HA GLU A 58 -6.120 1.043 8.412 1.00 0.70 H new ATOM 0 HB2 GLU A 58 -5.660 -1.616 7.023 1.00 0.91 H new ATOM 0 HB3 GLU A 58 -6.384 -1.486 8.613 1.00 0.91 H new ATOM 0 HG2 GLU A 58 -8.137 0.056 7.649 1.00 1.11 H new ATOM 0 HG3 GLU A 58 -7.436 -0.182 6.060 1.00 1.11 H new ATOM 864 N SER A 59 -3.060 -0.173 8.400 1.00 0.61 N ATOM 865 CA SER A 59 -1.821 -0.105 9.191 1.00 0.74 C ATOM 866 C SER A 59 -1.545 1.327 9.679 1.00 0.76 C ATOM 867 O SER A 59 -1.326 1.539 10.869 1.00 1.00 O ATOM 868 CB SER A 59 -0.639 -0.649 8.379 1.00 0.88 C ATOM 869 OG SER A 59 0.516 -0.762 9.189 1.00 1.63 O ATOM 0 H SER A 59 -2.918 -0.471 7.435 1.00 0.61 H new ATOM 0 HA SER A 59 -1.949 -0.730 10.075 1.00 0.74 H new ATOM 0 HB2 SER A 59 -0.895 -1.624 7.964 1.00 0.88 H new ATOM 0 HB3 SER A 59 -0.435 0.012 7.537 1.00 0.88 H new ATOM 0 HG SER A 59 1.258 -1.112 8.653 1.00 1.63 H new ATOM 875 N MET A 60 -1.667 2.344 8.819 1.00 0.71 N ATOM 876 CA MET A 60 -1.489 3.749 9.220 1.00 0.89 C ATOM 877 C MET A 60 -2.535 4.219 10.250 1.00 0.91 C ATOM 878 O MET A 60 -2.200 4.953 11.183 1.00 1.02 O ATOM 879 CB MET A 60 -1.461 4.655 7.976 1.00 1.11 C ATOM 880 CG MET A 60 -0.298 5.653 8.022 1.00 1.46 C ATOM 881 SD MET A 60 1.368 4.922 8.082 1.00 1.60 S ATOM 882 CE MET A 60 1.405 3.979 6.533 1.00 2.08 C ATOM 0 H MET A 60 -1.890 2.221 7.831 1.00 0.71 H new ATOM 0 HA MET A 60 -0.527 3.824 9.728 1.00 0.89 H new ATOM 0 HB2 MET A 60 -1.376 4.040 7.080 1.00 1.11 H new ATOM 0 HB3 MET A 60 -2.403 5.198 7.901 1.00 1.11 H new ATOM 0 HG2 MET A 60 -0.361 6.297 7.145 1.00 1.46 H new ATOM 0 HG3 MET A 60 -0.426 6.292 8.896 1.00 1.46 H new ATOM 0 HE1 MET A 60 2.419 3.625 6.347 1.00 2.08 H new ATOM 0 HE2 MET A 60 0.731 3.126 6.610 1.00 2.08 H new ATOM 0 HE3 MET A 60 1.088 4.619 5.710 1.00 2.08 H new ATOM 892 N ARG A 61 -3.782 3.733 10.152 1.00 0.90 N ATOM 893 CA ARG A 61 -4.839 3.911 11.165 1.00 1.04 C ATOM 894 C ARG A 61 -4.432 3.315 12.514 1.00 1.04 C ATOM 895 O ARG A 61 -4.658 3.955 13.547 1.00 1.19 O ATOM 896 CB ARG A 61 -6.155 3.312 10.631 1.00 1.07 C ATOM 897 CG ARG A 61 -7.391 3.585 11.506 1.00 1.32 C ATOM 898 CD ARG A 61 -7.618 2.589 12.649 1.00 1.68 C ATOM 899 NE ARG A 61 -8.812 2.963 13.421 1.00 2.84 N ATOM 900 CZ ARG A 61 -9.064 2.626 14.699 1.00 4.26 C ATOM 901 NH1 ARG A 61 -8.227 1.853 15.406 1.00 4.81 N ATOM 902 NH2 ARG A 61 -10.184 3.078 15.280 1.00 5.65 N ATOM 0 H ARG A 61 -4.093 3.191 9.346 1.00 0.90 H new ATOM 0 HA ARG A 61 -4.992 4.975 11.344 1.00 1.04 H new ATOM 0 HB2 ARG A 61 -6.339 3.709 9.633 1.00 1.07 H new ATOM 0 HB3 ARG A 61 -6.031 2.234 10.528 1.00 1.07 H new ATOM 0 HG2 ARG A 61 -7.302 4.585 11.930 1.00 1.32 H new ATOM 0 HG3 ARG A 61 -8.274 3.587 10.867 1.00 1.32 H new ATOM 0 HD2 ARG A 61 -7.737 1.583 12.246 1.00 1.68 H new ATOM 0 HD3 ARG A 61 -6.746 2.569 13.302 1.00 1.68 H new ATOM 0 HE ARG A 61 -9.513 3.530 12.944 1.00 2.84 H new ATOM 0 HH11 ARG A 61 -7.371 1.503 14.977 1.00 4.81 H new ATOM 0 HH12 ARG A 61 -8.447 1.615 16.373 1.00 4.81 H new ATOM 0 HH21 ARG A 61 -10.829 3.667 14.754 1.00 5.65 H new ATOM 0 HH22 ARG A 61 -10.391 2.832 16.248 1.00 5.65 H new ATOM 916 N ALA A 62 -3.790 2.143 12.511 1.00 0.92 N ATOM 917 CA ALA A 62 -3.177 1.562 13.716 1.00 0.95 C ATOM 918 C ALA A 62 -1.991 2.373 14.284 1.00 0.95 C ATOM 919 O ALA A 62 -1.761 2.328 15.498 1.00 1.12 O ATOM 920 CB ALA A 62 -2.747 0.115 13.444 1.00 0.97 C ATOM 0 H ALA A 62 -3.679 1.568 11.676 1.00 0.92 H new ATOM 0 HA ALA A 62 -3.949 1.591 14.485 1.00 0.95 H new ATOM 0 HB1 ALA A 62 -2.295 -0.305 14.342 1.00 0.97 H new ATOM 0 HB2 ALA A 62 -3.619 -0.477 13.166 1.00 0.97 H new ATOM 0 HB3 ALA A 62 -2.022 0.098 12.631 1.00 0.97 H new ATOM 926 N LEU A 63 -1.253 3.130 13.455 1.00 0.97 N ATOM 927 CA LEU A 63 -0.101 3.934 13.908 1.00 1.25 C ATOM 928 C LEU A 63 -0.525 5.217 14.622 1.00 1.49 C ATOM 929 O LEU A 63 0.263 5.807 15.363 1.00 1.83 O ATOM 930 CB LEU A 63 0.868 4.258 12.748 1.00 1.39 C ATOM 931 CG LEU A 63 1.450 3.067 11.960 1.00 1.86 C ATOM 932 CD1 LEU A 63 2.821 3.405 11.377 1.00 3.32 C ATOM 933 CD2 LEU A 63 1.592 1.825 12.826 1.00 1.34 C ATOM 0 H LEU A 63 -1.436 3.203 12.454 1.00 0.97 H new ATOM 0 HA LEU A 63 0.428 3.315 14.632 1.00 1.25 H new ATOM 0 HB2 LEU A 63 0.346 4.906 12.044 1.00 1.39 H new ATOM 0 HB3 LEU A 63 1.700 4.833 13.154 1.00 1.39 H new ATOM 0 HG LEU A 63 0.744 2.863 11.155 1.00 1.86 H new ATOM 0 HD11 LEU A 63 3.205 2.545 10.827 1.00 3.32 H new ATOM 0 HD12 LEU A 63 2.730 4.256 10.702 1.00 3.32 H new ATOM 0 HD13 LEU A 63 3.508 3.655 12.185 1.00 3.32 H new ATOM 0 HD21 LEU A 63 2.005 1.011 12.230 1.00 1.34 H new ATOM 0 HD22 LEU A 63 2.259 2.038 13.661 1.00 1.34 H new ATOM 0 HD23 LEU A 63 0.614 1.534 13.208 1.00 1.34 H new