USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 HIS : no HD1:sc= -0.0212 X(o=-0.021,f=0) USER MOD Set 1.2: A 60 MET CE :methyl 172:sc= 0 (180deg=0) USER MOD Set 2.1: A 33 THR OG1 : rot 176:sc= 0.514 USER MOD Set 2.2: A 59 SER OG : rot 52:sc= 1.72 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.024) USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= 0.523 (180deg=0.521) 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 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 7.533 0.797 6.615 1.00 0.88 N ATOM 432 CA PRO A 31 8.119 1.060 5.298 1.00 0.93 C ATOM 433 C PRO A 31 8.001 -0.154 4.364 1.00 0.75 C ATOM 434 O PRO A 31 7.862 0.014 3.157 1.00 0.77 O ATOM 435 CB PRO A 31 9.578 1.460 5.551 1.00 1.11 C ATOM 436 CG PRO A 31 9.892 0.847 6.913 1.00 1.04 C ATOM 437 CD PRO A 31 8.555 0.945 7.639 1.00 0.94 C ATOM 0 HA PRO A 31 7.584 1.859 4.784 1.00 0.93 H new ATOM 0 HB2 PRO A 31 10.239 1.073 4.776 1.00 1.11 H new ATOM 0 HB3 PRO A 31 9.700 2.543 5.562 1.00 1.11 H new ATOM 0 HG2 PRO A 31 10.230 -0.185 6.824 1.00 1.04 H new ATOM 0 HG3 PRO A 31 10.677 1.396 7.433 1.00 1.04 H new ATOM 0 HD2 PRO A 31 8.464 0.167 8.397 1.00 0.94 H new ATOM 0 HD3 PRO A 31 8.458 1.902 8.152 1.00 0.94 H new ATOM 445 N GLU A 32 7.945 -1.373 4.906 1.00 0.69 N ATOM 446 CA GLU A 32 7.678 -2.594 4.145 1.00 0.64 C ATOM 447 C GLU A 32 6.316 -2.584 3.406 1.00 0.60 C ATOM 448 O GLU A 32 6.239 -3.022 2.251 1.00 0.60 O ATOM 449 CB GLU A 32 7.826 -3.815 5.077 1.00 0.84 C ATOM 450 CG GLU A 32 6.894 -3.856 6.312 1.00 1.88 C ATOM 451 CD GLU A 32 7.465 -3.258 7.606 1.00 3.17 C ATOM 452 OE1 GLU A 32 8.292 -2.319 7.555 1.00 4.31 O ATOM 453 OE2 GLU A 32 7.016 -3.695 8.696 1.00 3.98 O ATOM 0 H GLU A 32 8.086 -1.541 5.902 1.00 0.69 H new ATOM 0 HA GLU A 32 8.418 -2.655 3.347 1.00 0.64 H new ATOM 0 HB2 GLU A 32 7.653 -4.716 4.489 1.00 0.84 H new ATOM 0 HB3 GLU A 32 8.858 -3.855 5.426 1.00 0.84 H new ATOM 0 HG2 GLU A 32 5.974 -3.327 6.066 1.00 1.88 H new ATOM 0 HG3 GLU A 32 6.623 -4.894 6.504 1.00 1.88 H new ATOM 460 N THR A 33 5.243 -2.051 4.012 1.00 0.62 N ATOM 461 CA THR A 33 3.920 -1.972 3.360 1.00 0.68 C ATOM 462 C THR A 33 3.876 -0.826 2.355 1.00 0.64 C ATOM 463 O THR A 33 3.293 -0.984 1.286 1.00 0.66 O ATOM 464 CB THR A 33 2.741 -1.891 4.351 1.00 0.86 C ATOM 465 OG1 THR A 33 2.810 -0.763 5.191 1.00 0.90 O ATOM 466 CG2 THR A 33 2.660 -3.120 5.253 1.00 0.97 C ATOM 0 H THR A 33 5.263 -1.666 4.956 1.00 0.62 H new ATOM 0 HA THR A 33 3.791 -2.914 2.827 1.00 0.68 H new ATOM 0 HB THR A 33 1.857 -1.825 3.717 1.00 0.86 H new ATOM 0 HG1 THR A 33 2.012 -0.728 5.758 1.00 0.90 H new ATOM 0 HG21 THR A 33 1.815 -3.017 5.933 1.00 0.97 H new ATOM 0 HG22 THR A 33 2.527 -4.012 4.641 1.00 0.97 H new ATOM 0 HG23 THR A 33 3.581 -3.210 5.829 1.00 0.97 H new ATOM 474 N LYS A 34 4.595 0.274 2.623 1.00 0.67 N ATOM 475 CA LYS A 34 4.869 1.379 1.685 1.00 0.74 C ATOM 476 C LYS A 34 5.628 0.920 0.429 1.00 0.66 C ATOM 477 O LYS A 34 5.209 1.231 -0.683 1.00 0.68 O ATOM 478 CB LYS A 34 5.609 2.477 2.468 1.00 0.95 C ATOM 479 CG LYS A 34 6.412 3.475 1.625 1.00 1.07 C ATOM 480 CD LYS A 34 7.070 4.527 2.532 1.00 1.63 C ATOM 481 CE LYS A 34 8.148 5.349 1.818 1.00 1.92 C ATOM 482 NZ LYS A 34 7.583 6.315 0.849 1.00 2.63 N ATOM 0 H LYS A 34 5.021 0.427 3.537 1.00 0.67 H new ATOM 0 HA LYS A 34 3.932 1.776 1.295 1.00 0.74 H new ATOM 0 HB2 LYS A 34 4.878 3.033 3.056 1.00 0.95 H new ATOM 0 HB3 LYS A 34 6.288 1.998 3.174 1.00 0.95 H new ATOM 0 HG2 LYS A 34 7.176 2.948 1.054 1.00 1.07 H new ATOM 0 HG3 LYS A 34 5.756 3.964 0.905 1.00 1.07 H new ATOM 0 HD2 LYS A 34 6.302 5.200 2.914 1.00 1.63 H new ATOM 0 HD3 LYS A 34 7.514 4.028 3.394 1.00 1.63 H new ATOM 0 HE2 LYS A 34 8.738 5.888 2.559 1.00 1.92 H new ATOM 0 HE3 LYS A 34 8.828 4.675 1.298 1.00 1.92 H new ATOM 0 HZ1 LYS A 34 8.355 6.844 0.395 1.00 2.63 H new ATOM 0 HZ2 LYS A 34 7.041 5.803 0.124 1.00 2.63 H new ATOM 0 HZ3 LYS A 34 6.955 6.978 1.346 1.00 2.63 H new ATOM 496 N LYS A 35 6.701 0.134 0.576 1.00 0.62 N ATOM 497 CA LYS A 35 7.453 -0.441 -0.558 1.00 0.60 C ATOM 498 C LYS A 35 6.607 -1.445 -1.346 1.00 0.52 C ATOM 499 O LYS A 35 6.643 -1.435 -2.579 1.00 0.59 O ATOM 500 CB LYS A 35 8.771 -1.072 -0.063 1.00 0.69 C ATOM 501 CG LYS A 35 9.974 -0.115 -0.140 1.00 0.93 C ATOM 502 CD LYS A 35 9.871 1.146 0.730 1.00 1.07 C ATOM 503 CE LYS A 35 11.142 1.997 0.653 1.00 1.48 C ATOM 504 NZ LYS A 35 11.355 2.585 -0.687 1.00 2.51 N ATOM 0 H LYS A 35 7.078 -0.125 1.487 1.00 0.62 H new ATOM 0 HA LYS A 35 7.701 0.368 -1.245 1.00 0.60 H new ATOM 0 HB2 LYS A 35 8.643 -1.400 0.968 1.00 0.69 H new ATOM 0 HB3 LYS A 35 8.985 -1.961 -0.656 1.00 0.69 H new ATOM 0 HG2 LYS A 35 10.871 -0.663 0.149 1.00 0.93 H new ATOM 0 HG3 LYS A 35 10.108 0.190 -1.178 1.00 0.93 H new ATOM 0 HD2 LYS A 35 9.016 1.740 0.408 1.00 1.07 H new ATOM 0 HD3 LYS A 35 9.688 0.859 1.766 1.00 1.07 H new ATOM 0 HE2 LYS A 35 11.084 2.797 1.391 1.00 1.48 H new ATOM 0 HE3 LYS A 35 12.003 1.382 0.916 1.00 1.48 H new ATOM 0 HZ1 LYS A 35 12.190 3.205 -0.665 1.00 2.51 H new ATOM 0 HZ2 LYS A 35 11.506 1.824 -1.380 1.00 2.51 H new ATOM 0 HZ3 LYS A 35 10.519 3.140 -0.959 1.00 2.51 H new ATOM 518 N ALA A 36 5.768 -2.231 -0.664 1.00 0.47 N ATOM 519 CA ALA A 36 4.803 -3.103 -1.345 1.00 0.46 C ATOM 520 C ALA A 36 3.737 -2.306 -2.142 1.00 0.45 C ATOM 521 O ALA A 36 3.430 -2.658 -3.289 1.00 0.42 O ATOM 522 CB ALA A 36 4.191 -4.064 -0.320 1.00 0.50 C ATOM 0 H ALA A 36 5.737 -2.282 0.354 1.00 0.47 H new ATOM 0 HA ALA A 36 5.327 -3.689 -2.100 1.00 0.46 H new ATOM 0 HB1 ALA A 36 3.472 -4.716 -0.816 1.00 0.50 H new ATOM 0 HB2 ALA A 36 4.980 -4.668 0.129 1.00 0.50 H new ATOM 0 HB3 ALA A 36 3.685 -3.492 0.458 1.00 0.50 H new ATOM 528 N ARG A 37 3.242 -1.195 -1.569 1.00 0.51 N ATOM 529 CA ARG A 37 2.375 -0.186 -2.214 1.00 0.55 C ATOM 530 C ARG A 37 3.021 0.344 -3.495 1.00 0.58 C ATOM 531 O ARG A 37 2.424 0.231 -4.562 1.00 0.61 O ATOM 532 CB ARG A 37 2.086 0.954 -1.208 1.00 0.73 C ATOM 533 CG ARG A 37 0.602 1.134 -0.857 1.00 1.47 C ATOM 534 CD ARG A 37 -0.238 1.670 -2.020 1.00 1.61 C ATOM 535 NE ARG A 37 0.298 2.959 -2.484 1.00 2.04 N ATOM 536 CZ ARG A 37 -0.395 4.067 -2.789 1.00 2.50 C ATOM 537 NH1 ARG A 37 -1.734 4.099 -2.771 1.00 3.14 N ATOM 538 NH2 ARG A 37 0.285 5.172 -3.118 1.00 3.16 N ATOM 0 H ARG A 37 3.444 -0.962 -0.597 1.00 0.51 H new ATOM 0 HA ARG A 37 1.430 -0.647 -2.500 1.00 0.55 H new ATOM 0 HB2 ARG A 37 2.642 0.761 -0.291 1.00 0.73 H new ATOM 0 HB3 ARG A 37 2.465 1.889 -1.620 1.00 0.73 H new ATOM 0 HG2 ARG A 37 0.194 0.176 -0.535 1.00 1.47 H new ATOM 0 HG3 ARG A 37 0.517 1.817 -0.012 1.00 1.47 H new ATOM 0 HD2 ARG A 37 -0.237 0.952 -2.840 1.00 1.61 H new ATOM 0 HD3 ARG A 37 -1.274 1.792 -1.704 1.00 1.61 H new ATOM 0 HE ARG A 37 1.311 3.017 -2.585 1.00 2.04 H new ATOM 0 HH11 ARG A 37 -2.261 3.263 -2.519 1.00 3.14 H new ATOM 0 HH12 ARG A 37 -2.227 4.960 -3.009 1.00 3.14 H new ATOM 0 HH21 ARG A 37 1.305 5.158 -3.132 1.00 3.16 H new ATOM 0 HH22 ARG A 37 -0.217 6.028 -3.354 1.00 3.16 H new ATOM 552 N ASP A 38 4.261 0.828 -3.413 1.00 0.65 N ATOM 553 CA ASP A 38 5.043 1.342 -4.541 1.00 0.78 C ATOM 554 C ASP A 38 5.238 0.284 -5.635 1.00 0.77 C ATOM 555 O ASP A 38 5.138 0.610 -6.814 1.00 0.80 O ATOM 556 CB ASP A 38 6.429 1.809 -4.061 1.00 0.95 C ATOM 557 CG ASP A 38 6.458 3.129 -3.293 1.00 1.54 C ATOM 558 OD1 ASP A 38 5.424 3.833 -3.188 1.00 2.17 O ATOM 559 OD2 ASP A 38 7.571 3.526 -2.873 1.00 2.48 O ATOM 0 H ASP A 38 4.767 0.875 -2.529 1.00 0.65 H new ATOM 0 HA ASP A 38 4.483 2.178 -4.959 1.00 0.78 H new ATOM 0 HB2 ASP A 38 6.853 1.032 -3.426 1.00 0.95 H new ATOM 0 HB3 ASP A 38 7.081 1.902 -4.930 1.00 0.95 H new ATOM 564 N ALA A 39 5.469 -0.982 -5.263 1.00 0.77 N ATOM 565 CA ALA A 39 5.636 -2.079 -6.216 1.00 0.81 C ATOM 566 C ALA A 39 4.331 -2.434 -6.957 1.00 0.75 C ATOM 567 O ALA A 39 4.381 -2.732 -8.154 1.00 0.90 O ATOM 568 CB ALA A 39 6.226 -3.282 -5.475 1.00 0.85 C ATOM 0 H ALA A 39 5.545 -1.272 -4.288 1.00 0.77 H new ATOM 0 HA ALA A 39 6.324 -1.761 -6.999 1.00 0.81 H new ATOM 0 HB1 ALA A 39 6.357 -4.110 -6.172 1.00 0.85 H new ATOM 0 HB2 ALA A 39 7.192 -3.009 -5.050 1.00 0.85 H new ATOM 0 HB3 ALA A 39 5.550 -3.584 -4.675 1.00 0.85 H new ATOM 574 N CYS A 40 3.166 -2.339 -6.297 1.00 0.57 N ATOM 575 CA CYS A 40 1.865 -2.439 -6.976 1.00 0.45 C ATOM 576 C CYS A 40 1.561 -1.192 -7.832 1.00 0.33 C ATOM 577 O CYS A 40 1.068 -1.321 -8.953 1.00 0.39 O ATOM 578 CB CYS A 40 0.769 -2.717 -5.942 1.00 0.46 C ATOM 579 SG CYS A 40 -0.801 -3.311 -6.639 1.00 0.53 S ATOM 0 H CYS A 40 3.099 -2.192 -5.290 1.00 0.57 H new ATOM 0 HA CYS A 40 1.899 -3.274 -7.675 1.00 0.45 H new ATOM 0 HB2 CYS A 40 1.138 -3.457 -5.232 1.00 0.46 H new ATOM 0 HB3 CYS A 40 0.578 -1.803 -5.380 1.00 0.46 H new ATOM 584 N ILE A 41 1.929 0.012 -7.378 1.00 0.34 N ATOM 585 CA ILE A 41 1.809 1.247 -8.176 1.00 0.46 C ATOM 586 C ILE A 41 2.712 1.191 -9.420 1.00 0.57 C ATOM 587 O ILE A 41 2.314 1.667 -10.483 1.00 0.64 O ATOM 588 CB ILE A 41 2.029 2.495 -7.277 1.00 0.70 C ATOM 589 CG1 ILE A 41 0.705 3.021 -6.673 1.00 0.78 C ATOM 590 CG2 ILE A 41 2.643 3.695 -8.022 1.00 1.01 C ATOM 591 CD1 ILE A 41 -0.114 2.028 -5.842 1.00 0.64 C ATOM 0 H ILE A 41 2.319 0.162 -6.447 1.00 0.34 H new ATOM 0 HA ILE A 41 0.795 1.335 -8.565 1.00 0.46 H new ATOM 0 HB ILE A 41 2.713 2.134 -6.509 1.00 0.70 H new ATOM 0 HG12 ILE A 41 0.936 3.882 -6.045 1.00 0.78 H new ATOM 0 HG13 ILE A 41 0.078 3.381 -7.489 1.00 0.78 H new ATOM 0 HG21 ILE A 41 2.767 4.528 -7.330 1.00 1.01 H new ATOM 0 HG22 ILE A 41 3.614 3.413 -8.428 1.00 1.01 H new ATOM 0 HG23 ILE A 41 1.983 3.994 -8.836 1.00 1.01 H new ATOM 0 HD11 ILE A 41 -1.016 2.517 -5.476 1.00 0.64 H new ATOM 0 HD12 ILE A 41 -0.390 1.175 -6.462 1.00 0.64 H new ATOM 0 HD13 ILE A 41 0.481 1.684 -4.996 1.00 0.64 H new ATOM 603 N ILE A 42 3.887 0.557 -9.340 1.00 0.69 N ATOM 604 CA ILE A 42 4.719 0.252 -10.520 1.00 0.90 C ATOM 605 C ILE A 42 4.045 -0.795 -11.431 1.00 0.93 C ATOM 606 O ILE A 42 4.025 -0.624 -12.652 1.00 1.07 O ATOM 607 CB ILE A 42 6.143 -0.160 -10.067 1.00 1.13 C ATOM 608 CG1 ILE A 42 6.896 1.093 -9.571 1.00 1.23 C ATOM 609 CG2 ILE A 42 6.960 -0.827 -11.190 1.00 1.34 C ATOM 610 CD1 ILE A 42 8.208 0.799 -8.830 1.00 2.24 C ATOM 0 H ILE A 42 4.292 0.239 -8.459 1.00 0.69 H new ATOM 0 HA ILE A 42 4.819 1.150 -11.130 1.00 0.90 H new ATOM 0 HB ILE A 42 6.030 -0.894 -9.270 1.00 1.13 H new ATOM 0 HG12 ILE A 42 7.113 1.733 -10.426 1.00 1.23 H new ATOM 0 HG13 ILE A 42 6.239 1.657 -8.909 1.00 1.23 H new ATOM 0 HG21 ILE A 42 7.947 -1.093 -10.813 1.00 1.34 H new ATOM 0 HG22 ILE A 42 6.446 -1.727 -11.528 1.00 1.34 H new ATOM 0 HG23 ILE A 42 7.065 -0.134 -12.024 1.00 1.34 H new ATOM 0 HD11 ILE A 42 8.668 1.737 -8.518 1.00 2.24 H new ATOM 0 HD12 ILE A 42 8.001 0.187 -7.952 1.00 2.24 H new ATOM 0 HD13 ILE A 42 8.888 0.264 -9.493 1.00 2.24 H new ATOM 622 N GLU A 43 3.473 -1.853 -10.847 1.00 0.88 N ATOM 623 CA GLU A 43 2.812 -2.973 -11.538 1.00 1.11 C ATOM 624 C GLU A 43 1.533 -2.570 -12.302 1.00 0.99 C ATOM 625 O GLU A 43 1.363 -2.990 -13.450 1.00 1.21 O ATOM 626 CB GLU A 43 2.532 -4.047 -10.472 1.00 1.40 C ATOM 627 CG GLU A 43 1.748 -5.291 -10.882 1.00 3.42 C ATOM 628 CD GLU A 43 2.462 -6.151 -11.931 1.00 3.39 C ATOM 629 OE1 GLU A 43 3.522 -6.737 -11.611 1.00 3.14 O ATOM 630 OE2 GLU A 43 1.930 -6.330 -13.051 1.00 4.42 O ATOM 0 H GLU A 43 3.456 -1.960 -9.833 1.00 0.88 H new ATOM 0 HA GLU A 43 3.470 -3.352 -12.319 1.00 1.11 H new ATOM 0 HB2 GLU A 43 3.491 -4.376 -10.073 1.00 1.40 H new ATOM 0 HB3 GLU A 43 1.993 -3.570 -9.654 1.00 1.40 H new ATOM 0 HG2 GLU A 43 1.557 -5.897 -9.997 1.00 3.42 H new ATOM 0 HG3 GLU A 43 0.778 -4.986 -11.274 1.00 3.42 H new ATOM 637 N LYS A 44 0.657 -1.739 -11.716 1.00 0.82 N ATOM 638 CA LYS A 44 -0.536 -1.164 -12.373 1.00 1.17 C ATOM 639 C LYS A 44 -0.620 0.361 -12.224 1.00 1.28 C ATOM 640 O LYS A 44 -0.618 1.072 -13.233 1.00 2.17 O ATOM 641 CB LYS A 44 -1.840 -1.806 -11.858 1.00 1.77 C ATOM 642 CG LYS A 44 -1.882 -3.347 -11.790 1.00 2.17 C ATOM 643 CD LYS A 44 -1.807 -3.844 -10.338 1.00 1.82 C ATOM 644 CE LYS A 44 -2.188 -5.322 -10.211 1.00 2.38 C ATOM 645 NZ LYS A 44 -2.392 -5.689 -8.790 1.00 2.94 N ATOM 0 H LYS A 44 0.758 -1.438 -10.747 1.00 0.82 H new ATOM 0 HA LYS A 44 -0.423 -1.392 -13.433 1.00 1.17 H new ATOM 0 HB2 LYS A 44 -2.038 -1.417 -10.859 1.00 1.77 H new ATOM 0 HB3 LYS A 44 -2.657 -1.473 -12.497 1.00 1.77 H new ATOM 0 HG2 LYS A 44 -2.800 -3.709 -12.253 1.00 2.17 H new ATOM 0 HG3 LYS A 44 -1.052 -3.761 -12.362 1.00 2.17 H new ATOM 0 HD2 LYS A 44 -0.796 -3.697 -9.958 1.00 1.82 H new ATOM 0 HD3 LYS A 44 -2.472 -3.245 -9.716 1.00 1.82 H new ATOM 0 HE2 LYS A 44 -3.099 -5.518 -10.777 1.00 2.38 H new ATOM 0 HE3 LYS A 44 -1.404 -5.943 -10.644 1.00 2.38 H new ATOM 0 HZ1 LYS A 44 -2.616 -6.702 -8.722 1.00 2.94 H new ATOM 0 HZ2 LYS A 44 -1.525 -5.489 -8.252 1.00 2.94 H new ATOM 0 HZ3 LYS A 44 -3.179 -5.133 -8.397 1.00 2.94 H new ATOM 659 N GLY A 45 -0.685 0.863 -10.990 1.00 0.91 N ATOM 660 CA GLY A 45 -0.923 2.275 -10.665 1.00 1.11 C ATOM 661 C GLY A 45 -1.684 2.452 -9.348 1.00 1.43 C ATOM 662 O GLY A 45 -1.797 1.522 -8.557 1.00 1.81 O ATOM 0 H GLY A 45 -0.570 0.281 -10.160 1.00 0.91 H new ATOM 0 HA2 GLY A 45 0.032 2.796 -10.602 1.00 1.11 H new ATOM 0 HA3 GLY A 45 -1.488 2.741 -11.473 1.00 1.11 H new ATOM 666 N GLU A 46 -2.241 3.642 -9.121 1.00 1.40 N ATOM 667 CA GLU A 46 -3.201 3.907 -8.029 1.00 1.50 C ATOM 668 C GLU A 46 -4.547 3.159 -8.231 1.00 1.44 C ATOM 669 O GLU A 46 -5.375 3.049 -7.322 1.00 1.78 O ATOM 670 CB GLU A 46 -3.429 5.427 -7.938 1.00 1.67 C ATOM 671 CG GLU A 46 -2.231 6.205 -7.356 1.00 1.84 C ATOM 672 CD GLU A 46 -2.129 6.188 -5.820 1.00 2.61 C ATOM 673 OE1 GLU A 46 -3.038 5.688 -5.120 1.00 3.45 O ATOM 674 OE2 GLU A 46 -1.133 6.707 -5.261 1.00 3.76 O ATOM 0 H GLU A 46 -2.041 4.463 -9.692 1.00 1.40 H new ATOM 0 HA GLU A 46 -2.780 3.531 -7.096 1.00 1.50 H new ATOM 0 HB2 GLU A 46 -3.650 5.812 -8.934 1.00 1.67 H new ATOM 0 HB3 GLU A 46 -4.307 5.616 -7.321 1.00 1.67 H new ATOM 0 HG2 GLU A 46 -1.312 5.791 -7.771 1.00 1.84 H new ATOM 0 HG3 GLU A 46 -2.293 7.241 -7.690 1.00 1.84 H new ATOM 681 N GLU A 47 -4.766 2.621 -9.432 1.00 1.21 N ATOM 682 CA GLU A 47 -5.846 1.712 -9.828 1.00 1.25 C ATOM 683 C GLU A 47 -5.391 0.236 -9.802 1.00 1.56 C ATOM 684 O GLU A 47 -4.225 -0.069 -10.033 1.00 3.63 O ATOM 685 CB GLU A 47 -6.391 2.137 -11.208 1.00 1.29 C ATOM 686 CG GLU A 47 -5.317 2.234 -12.311 1.00 2.06 C ATOM 687 CD GLU A 47 -5.881 2.764 -13.635 1.00 2.74 C ATOM 688 OE1 GLU A 47 -6.550 3.828 -13.651 1.00 3.31 O ATOM 689 OE2 GLU A 47 -5.647 2.126 -14.690 1.00 3.56 O ATOM 0 H GLU A 47 -4.145 2.825 -10.215 1.00 1.21 H new ATOM 0 HA GLU A 47 -6.656 1.784 -9.102 1.00 1.25 H new ATOM 0 HB2 GLU A 47 -7.153 1.423 -11.521 1.00 1.29 H new ATOM 0 HB3 GLU A 47 -6.883 3.105 -11.109 1.00 1.29 H new ATOM 0 HG2 GLU A 47 -4.513 2.889 -11.974 1.00 2.06 H new ATOM 0 HG3 GLU A 47 -4.879 1.249 -12.475 1.00 2.06 H new ATOM 696 N HIS A 48 -6.324 -0.690 -9.543 1.00 0.97 N ATOM 697 CA HIS A 48 -6.091 -2.147 -9.473 1.00 0.90 C ATOM 698 C HIS A 48 -5.149 -2.631 -8.335 1.00 0.62 C ATOM 699 O HIS A 48 -4.648 -3.763 -8.368 1.00 0.74 O ATOM 700 CB HIS A 48 -5.739 -2.697 -10.871 1.00 1.32 C ATOM 701 CG HIS A 48 -6.687 -2.244 -11.957 1.00 1.75 C ATOM 702 ND1 HIS A 48 -6.338 -1.659 -13.152 1.00 1.79 N ATOM 703 CD2 HIS A 48 -8.055 -2.281 -11.917 1.00 2.84 C ATOM 704 CE1 HIS A 48 -7.463 -1.329 -13.804 1.00 2.27 C ATOM 705 NE2 HIS A 48 -8.546 -1.684 -13.085 1.00 3.03 N ATOM 0 H HIS A 48 -7.298 -0.441 -9.370 1.00 0.97 H new ATOM 0 HA HIS A 48 -7.037 -2.592 -9.164 1.00 0.90 H new ATOM 0 HB2 HIS A 48 -4.727 -2.385 -11.130 1.00 1.32 H new ATOM 0 HB3 HIS A 48 -5.737 -3.786 -10.833 1.00 1.32 H new ATOM 0 HD2 HIS A 48 -8.653 -2.699 -11.121 1.00 2.84 H new ATOM 0 HE1 HIS A 48 -7.496 -0.847 -14.770 1.00 2.27 H new ATOM 0 HE2 HIS A 48 -9.524 -1.546 -13.340 1.00 3.03 H new ATOM 713 N CYS A 49 -4.954 -1.802 -7.304 1.00 0.57 N ATOM 714 CA CYS A 49 -4.111 -2.036 -6.122 1.00 0.46 C ATOM 715 C CYS A 49 -4.874 -1.860 -4.788 1.00 0.45 C ATOM 716 O CYS A 49 -4.281 -1.524 -3.760 1.00 0.41 O ATOM 717 CB CYS A 49 -2.872 -1.134 -6.222 1.00 0.48 C ATOM 718 SG CYS A 49 -1.690 -1.679 -7.473 1.00 0.44 S ATOM 0 H CYS A 49 -5.409 -0.890 -7.269 1.00 0.57 H new ATOM 0 HA CYS A 49 -3.796 -3.079 -6.114 1.00 0.46 H new ATOM 0 HB2 CYS A 49 -3.189 -0.117 -6.451 1.00 0.48 H new ATOM 0 HB3 CYS A 49 -2.375 -1.102 -5.252 1.00 0.48 H new ATOM 723 N GLY A 50 -6.192 -2.087 -4.778 1.00 0.56 N ATOM 724 CA GLY A 50 -7.066 -1.827 -3.627 1.00 0.63 C ATOM 725 C GLY A 50 -6.666 -2.544 -2.324 1.00 0.58 C ATOM 726 O GLY A 50 -6.748 -1.936 -1.259 1.00 0.60 O ATOM 0 H GLY A 50 -6.691 -2.463 -5.584 1.00 0.56 H new ATOM 0 HA2 GLY A 50 -7.085 -0.753 -3.441 1.00 0.63 H new ATOM 0 HA3 GLY A 50 -8.082 -2.123 -3.888 1.00 0.63 H new ATOM 730 N HIS A 51 -6.142 -3.773 -2.386 1.00 0.61 N ATOM 731 CA HIS A 51 -5.614 -4.504 -1.219 1.00 0.74 C ATOM 732 C HIS A 51 -4.292 -3.935 -0.671 1.00 0.66 C ATOM 733 O HIS A 51 -4.005 -4.084 0.517 1.00 0.85 O ATOM 734 CB HIS A 51 -5.451 -5.992 -1.561 1.00 0.99 C ATOM 735 CG HIS A 51 -6.717 -6.791 -1.384 1.00 1.42 C ATOM 736 ND1 HIS A 51 -7.222 -7.236 -0.182 1.00 2.49 N ATOM 737 CD2 HIS A 51 -7.539 -7.267 -2.367 1.00 2.38 C ATOM 738 CE1 HIS A 51 -8.323 -7.961 -0.426 1.00 3.00 C ATOM 739 NE2 HIS A 51 -8.561 -8.006 -1.753 1.00 3.00 N ATOM 0 H HIS A 51 -6.070 -4.298 -3.257 1.00 0.61 H new ATOM 0 HA HIS A 51 -6.348 -4.378 -0.423 1.00 0.74 H new ATOM 0 HB2 HIS A 51 -5.113 -6.085 -2.593 1.00 0.99 H new ATOM 0 HB3 HIS A 51 -4.670 -6.418 -0.931 1.00 0.99 H new ATOM 0 HD2 HIS A 51 -7.422 -7.103 -3.428 1.00 2.38 H new ATOM 0 HE1 HIS A 51 -8.930 -8.439 0.329 1.00 3.00 H new ATOM 0 HE2 HIS A 51 -9.333 -8.484 -2.219 1.00 3.00 H new ATOM 747 N LEU A 52 -3.498 -3.234 -1.489 1.00 0.56 N ATOM 748 CA LEU A 52 -2.321 -2.492 -1.014 1.00 0.61 C ATOM 749 C LEU A 52 -2.730 -1.167 -0.365 1.00 0.51 C ATOM 750 O LEU A 52 -2.158 -0.771 0.647 1.00 0.63 O ATOM 751 CB LEU A 52 -1.325 -2.260 -2.168 1.00 0.79 C ATOM 752 CG LEU A 52 -0.304 -3.380 -2.419 1.00 0.84 C ATOM 753 CD1 LEU A 52 0.588 -3.618 -1.202 1.00 1.34 C ATOM 754 CD2 LEU A 52 -0.945 -4.698 -2.850 1.00 1.64 C ATOM 0 H LEU A 52 -3.651 -3.164 -2.495 1.00 0.56 H new ATOM 0 HA LEU A 52 -1.825 -3.093 -0.252 1.00 0.61 H new ATOM 0 HB2 LEU A 52 -1.893 -2.103 -3.085 1.00 0.79 H new ATOM 0 HB3 LEU A 52 -0.779 -1.337 -1.969 1.00 0.79 H new ATOM 0 HG LEU A 52 0.308 -3.026 -3.248 1.00 0.84 H new ATOM 0 HD11 LEU A 52 1.296 -4.418 -1.421 1.00 1.34 H new ATOM 0 HD12 LEU A 52 1.134 -2.704 -0.967 1.00 1.34 H new ATOM 0 HD13 LEU A 52 -0.028 -3.902 -0.349 1.00 1.34 H new ATOM 0 HD21 LEU A 52 -0.168 -5.445 -3.010 1.00 1.64 H new ATOM 0 HD22 LEU A 52 -1.625 -5.043 -2.072 1.00 1.64 H new ATOM 0 HD23 LEU A 52 -1.500 -4.547 -3.776 1.00 1.64 H new ATOM 766 N ILE A 53 -3.759 -0.513 -0.904 1.00 0.46 N ATOM 767 CA ILE A 53 -4.390 0.670 -0.297 1.00 0.60 C ATOM 768 C ILE A 53 -5.082 0.285 1.024 1.00 0.56 C ATOM 769 O ILE A 53 -5.010 1.045 1.992 1.00 0.69 O ATOM 770 CB ILE A 53 -5.333 1.320 -1.330 1.00 0.76 C ATOM 771 CG1 ILE A 53 -4.494 1.878 -2.504 1.00 0.87 C ATOM 772 CG2 ILE A 53 -6.199 2.449 -0.743 1.00 0.99 C ATOM 773 CD1 ILE A 53 -5.302 1.943 -3.791 1.00 1.03 C ATOM 0 H ILE A 53 -4.187 -0.790 -1.787 1.00 0.46 H new ATOM 0 HA ILE A 53 -3.643 1.418 -0.032 1.00 0.60 H new ATOM 0 HB ILE A 53 -6.017 0.542 -1.668 1.00 0.76 H new ATOM 0 HG12 ILE A 53 -4.131 2.874 -2.251 1.00 0.87 H new ATOM 0 HG13 ILE A 53 -3.617 1.249 -2.656 1.00 0.87 H new ATOM 0 HG21 ILE A 53 -6.838 2.861 -1.524 1.00 0.99 H new ATOM 0 HG22 ILE A 53 -6.819 2.052 0.061 1.00 0.99 H new ATOM 0 HG23 ILE A 53 -5.554 3.235 -0.349 1.00 0.99 H new ATOM 0 HD11 ILE A 53 -4.679 2.340 -4.592 1.00 1.03 H new ATOM 0 HD12 ILE A 53 -5.642 0.942 -4.058 1.00 1.03 H new ATOM 0 HD13 ILE A 53 -6.165 2.593 -3.647 1.00 1.03 H new ATOM 785 N GLU A 54 -5.662 -0.920 1.102 1.00 0.59 N ATOM 786 CA GLU A 54 -6.231 -1.506 2.329 1.00 0.81 C ATOM 787 C GLU A 54 -5.138 -1.790 3.377 1.00 0.71 C ATOM 788 O GLU A 54 -5.231 -1.335 4.515 1.00 0.76 O ATOM 789 CB GLU A 54 -7.084 -2.756 2.037 1.00 1.05 C ATOM 790 CG GLU A 54 -7.915 -3.153 3.272 1.00 1.23 C ATOM 791 CD GLU A 54 -8.878 -4.316 2.993 1.00 1.49 C ATOM 792 OE1 GLU A 54 -9.948 -4.086 2.372 1.00 1.74 O ATOM 793 OE2 GLU A 54 -8.579 -5.465 3.406 1.00 2.77 O ATOM 0 H GLU A 54 -5.752 -1.533 0.292 1.00 0.59 H new ATOM 0 HA GLU A 54 -6.905 -0.762 2.754 1.00 0.81 H new ATOM 0 HB2 GLU A 54 -7.747 -2.560 1.195 1.00 1.05 H new ATOM 0 HB3 GLU A 54 -6.437 -3.584 1.747 1.00 1.05 H new ATOM 0 HG2 GLU A 54 -7.242 -3.431 4.083 1.00 1.23 H new ATOM 0 HG3 GLU A 54 -8.485 -2.289 3.613 1.00 1.23 H new ATOM 800 N ALA A 55 -4.047 -2.450 2.989 1.00 0.66 N ATOM 801 CA ALA A 55 -2.910 -2.694 3.878 1.00 0.74 C ATOM 802 C ALA A 55 -2.260 -1.385 4.372 1.00 0.61 C ATOM 803 O ALA A 55 -1.880 -1.278 5.538 1.00 0.74 O ATOM 804 CB ALA A 55 -1.904 -3.585 3.141 1.00 0.93 C ATOM 0 H ALA A 55 -3.926 -2.831 2.050 1.00 0.66 H new ATOM 0 HA ALA A 55 -3.262 -3.201 4.776 1.00 0.74 H new ATOM 0 HB1 ALA A 55 -1.048 -3.779 3.787 1.00 0.93 H new ATOM 0 HB2 ALA A 55 -2.380 -4.529 2.876 1.00 0.93 H new ATOM 0 HB3 ALA A 55 -1.568 -3.081 2.235 1.00 0.93 H new ATOM 810 N HIS A 56 -2.168 -0.360 3.520 1.00 0.55 N ATOM 811 CA HIS A 56 -1.628 0.953 3.879 1.00 0.71 C ATOM 812 C HIS A 56 -2.566 1.744 4.813 1.00 0.66 C ATOM 813 O HIS A 56 -2.095 2.309 5.806 1.00 0.77 O ATOM 814 CB HIS A 56 -1.292 1.705 2.581 1.00 0.88 C ATOM 815 CG HIS A 56 -0.721 3.092 2.753 1.00 1.23 C ATOM 816 ND1 HIS A 56 -0.872 4.132 1.864 1.00 1.51 N ATOM 817 CD2 HIS A 56 0.035 3.567 3.795 1.00 2.25 C ATOM 818 CE1 HIS A 56 -0.253 5.212 2.362 1.00 2.24 C ATOM 819 NE2 HIS A 56 0.315 4.916 3.543 1.00 2.81 N ATOM 0 H HIS A 56 -2.471 -0.421 2.548 1.00 0.55 H new ATOM 0 HA HIS A 56 -0.715 0.826 4.461 1.00 0.71 H new ATOM 0 HB2 HIS A 56 -0.580 1.108 2.011 1.00 0.88 H new ATOM 0 HB3 HIS A 56 -2.199 1.778 1.981 1.00 0.88 H new ATOM 0 HD2 HIS A 56 0.357 3.001 4.657 1.00 2.25 H new ATOM 0 HE1 HIS A 56 -0.216 6.179 1.883 1.00 2.24 H new ATOM 0 HE2 HIS A 56 0.846 5.550 4.140 1.00 2.81 H new ATOM 827 N LYS A 57 -3.890 1.733 4.580 1.00 0.66 N ATOM 828 CA LYS A 57 -4.842 2.401 5.490 1.00 0.86 C ATOM 829 C LYS A 57 -4.917 1.703 6.845 1.00 0.75 C ATOM 830 O LYS A 57 -4.991 2.378 7.861 1.00 0.85 O ATOM 831 CB LYS A 57 -6.229 2.602 4.852 1.00 1.20 C ATOM 832 CG LYS A 57 -7.030 1.308 4.658 1.00 1.24 C ATOM 833 CD LYS A 57 -8.399 1.486 3.991 1.00 1.76 C ATOM 834 CE LYS A 57 -8.278 1.977 2.542 1.00 2.08 C ATOM 835 NZ LYS A 57 -9.608 2.245 1.951 1.00 2.17 N ATOM 0 H LYS A 57 -4.324 1.275 3.779 1.00 0.66 H new ATOM 0 HA LYS A 57 -4.450 3.402 5.673 1.00 0.86 H new ATOM 0 HB2 LYS A 57 -6.807 3.283 5.476 1.00 1.20 H new ATOM 0 HB3 LYS A 57 -6.103 3.086 3.883 1.00 1.20 H new ATOM 0 HG2 LYS A 57 -6.437 0.618 4.057 1.00 1.24 H new ATOM 0 HG3 LYS A 57 -7.175 0.839 5.631 1.00 1.24 H new ATOM 0 HD2 LYS A 57 -8.936 0.537 4.008 1.00 1.76 H new ATOM 0 HD3 LYS A 57 -8.992 2.198 4.566 1.00 1.76 H new ATOM 0 HE2 LYS A 57 -7.675 2.885 2.513 1.00 2.08 H new ATOM 0 HE3 LYS A 57 -7.757 1.229 1.945 1.00 2.08 H new ATOM 0 HZ1 LYS A 57 -9.493 2.575 0.972 1.00 2.17 H new ATOM 0 HZ2 LYS A 57 -10.173 1.372 1.958 1.00 2.17 H new ATOM 0 HZ3 LYS A 57 -10.094 2.976 2.508 1.00 2.17 H new ATOM 849 N GLU A 58 -4.811 0.378 6.876 1.00 0.71 N ATOM 850 CA GLU A 58 -4.692 -0.408 8.115 1.00 0.93 C ATOM 851 C GLU A 58 -3.369 -0.137 8.852 1.00 0.82 C ATOM 852 O GLU A 58 -3.372 0.026 10.077 1.00 0.91 O ATOM 853 CB GLU A 58 -4.812 -1.901 7.794 1.00 1.39 C ATOM 854 CG GLU A 58 -6.245 -2.294 7.410 1.00 1.75 C ATOM 855 CD GLU A 58 -6.365 -3.762 6.988 1.00 2.33 C ATOM 856 OE1 GLU A 58 -5.344 -4.444 6.718 1.00 3.73 O ATOM 857 OE2 GLU A 58 -7.506 -4.282 7.010 1.00 2.11 O ATOM 0 H GLU A 58 -4.805 -0.195 6.032 1.00 0.71 H new ATOM 0 HA GLU A 58 -5.502 -0.102 8.777 1.00 0.93 H new ATOM 0 HB2 GLU A 58 -4.136 -2.151 6.976 1.00 1.39 H new ATOM 0 HB3 GLU A 58 -4.496 -2.484 8.659 1.00 1.39 H new ATOM 0 HG2 GLU A 58 -6.907 -2.109 8.256 1.00 1.75 H new ATOM 0 HG3 GLU A 58 -6.585 -1.657 6.594 1.00 1.75 H new ATOM 864 N SER A 59 -2.262 -0.002 8.106 1.00 0.80 N ATOM 865 CA SER A 59 -0.958 0.413 8.647 1.00 1.04 C ATOM 866 C SER A 59 -1.070 1.771 9.352 1.00 0.93 C ATOM 867 O SER A 59 -0.573 1.910 10.467 1.00 1.09 O ATOM 868 CB SER A 59 0.131 0.495 7.561 1.00 1.40 C ATOM 869 OG SER A 59 0.353 -0.732 6.885 1.00 1.83 O ATOM 0 H SER A 59 -2.246 -0.179 7.102 1.00 0.80 H new ATOM 0 HA SER A 59 -0.663 -0.354 9.363 1.00 1.04 H new ATOM 0 HB2 SER A 59 -0.151 1.256 6.833 1.00 1.40 H new ATOM 0 HB3 SER A 59 1.065 0.822 8.019 1.00 1.40 H new ATOM 0 HG SER A 59 -0.502 -1.087 6.562 1.00 1.83 H new ATOM 875 N MET A 60 -1.782 2.750 8.772 1.00 0.88 N ATOM 876 CA MET A 60 -2.045 4.036 9.445 1.00 1.15 C ATOM 877 C MET A 60 -3.205 4.015 10.458 1.00 1.12 C ATOM 878 O MET A 60 -3.219 4.838 11.373 1.00 1.38 O ATOM 879 CB MET A 60 -2.218 5.175 8.436 1.00 1.53 C ATOM 880 CG MET A 60 -0.997 5.482 7.557 1.00 1.78 C ATOM 881 SD MET A 60 0.654 5.320 8.313 1.00 1.94 S ATOM 882 CE MET A 60 1.667 5.800 6.887 1.00 2.58 C ATOM 0 H MET A 60 -2.187 2.677 7.839 1.00 0.88 H new ATOM 0 HA MET A 60 -1.150 4.220 10.040 1.00 1.15 H new ATOM 0 HB2 MET A 60 -3.059 4.934 7.785 1.00 1.53 H new ATOM 0 HB3 MET A 60 -2.486 6.080 8.981 1.00 1.53 H new ATOM 0 HG2 MET A 60 -1.034 4.824 6.689 1.00 1.78 H new ATOM 0 HG3 MET A 60 -1.098 6.502 7.187 1.00 1.78 H new ATOM 0 HE1 MET A 60 2.707 5.899 7.197 1.00 2.58 H new ATOM 0 HE2 MET A 60 1.590 5.037 6.112 1.00 2.58 H new ATOM 0 HE3 MET A 60 1.313 6.753 6.494 1.00 2.58 H new ATOM 892 N ARG A 61 -4.138 3.053 10.391 1.00 1.00 N ATOM 893 CA ARG A 61 -5.140 2.808 11.450 1.00 1.22 C ATOM 894 C ARG A 61 -4.460 2.352 12.744 1.00 1.05 C ATOM 895 O ARG A 61 -4.865 2.775 13.827 1.00 1.24 O ATOM 896 CB ARG A 61 -6.167 1.746 11.013 1.00 1.47 C ATOM 897 CG ARG A 61 -7.406 1.731 11.932 1.00 1.66 C ATOM 898 CD ARG A 61 -7.995 0.329 12.130 1.00 2.24 C ATOM 899 NE ARG A 61 -8.650 -0.181 10.918 1.00 2.72 N ATOM 900 CZ ARG A 61 -8.627 -1.448 10.471 1.00 4.14 C ATOM 901 NH1 ARG A 61 -7.908 -2.405 11.081 1.00 5.13 N ATOM 902 NH2 ARG A 61 -9.345 -1.764 9.385 1.00 5.03 N ATOM 0 H ARG A 61 -4.222 2.417 9.598 1.00 1.00 H new ATOM 0 HA ARG A 61 -5.661 3.749 11.627 1.00 1.22 H new ATOM 0 HB2 ARG A 61 -6.478 1.943 9.987 1.00 1.47 H new ATOM 0 HB3 ARG A 61 -5.698 0.762 11.021 1.00 1.47 H new ATOM 0 HG2 ARG A 61 -7.135 2.144 12.903 1.00 1.66 H new ATOM 0 HG3 ARG A 61 -8.171 2.383 11.510 1.00 1.66 H new ATOM 0 HD2 ARG A 61 -7.201 -0.357 12.426 1.00 2.24 H new ATOM 0 HD3 ARG A 61 -8.717 0.353 12.947 1.00 2.24 H new ATOM 0 HE ARG A 61 -9.174 0.493 10.361 1.00 2.72 H new ATOM 0 HH11 ARG A 61 -7.358 -2.179 11.910 1.00 5.13 H new ATOM 0 HH12 ARG A 61 -7.913 -3.357 10.716 1.00 5.13 H new ATOM 0 HH21 ARG A 61 -9.897 -1.048 8.912 1.00 5.03 H new ATOM 0 HH22 ARG A 61 -9.340 -2.721 9.031 1.00 5.03 H new ATOM 916 N ALA A 62 -3.354 1.613 12.645 1.00 0.79 N ATOM 917 CA ALA A 62 -2.488 1.325 13.794 1.00 0.85 C ATOM 918 C ALA A 62 -1.813 2.585 14.395 1.00 0.99 C ATOM 919 O ALA A 62 -1.326 2.527 15.524 1.00 1.14 O ATOM 920 CB ALA A 62 -1.471 0.249 13.401 1.00 1.17 C ATOM 0 H ALA A 62 -3.032 1.198 11.771 1.00 0.79 H new ATOM 0 HA ALA A 62 -3.117 0.946 14.600 1.00 0.85 H new ATOM 0 HB1 ALA A 62 -0.825 0.031 14.251 1.00 1.17 H new ATOM 0 HB2 ALA A 62 -1.997 -0.658 13.104 1.00 1.17 H new ATOM 0 HB3 ALA A 62 -0.866 0.607 12.568 1.00 1.17 H new ATOM 926 N LEU A 63 -1.823 3.739 13.704 1.00 1.24 N ATOM 927 CA LEU A 63 -1.421 5.045 14.257 1.00 1.74 C ATOM 928 C LEU A 63 -2.631 5.948 14.604 1.00 2.05 C ATOM 929 O LEU A 63 -2.456 7.076 15.077 1.00 2.57 O ATOM 930 CB LEU A 63 -0.436 5.761 13.308 1.00 1.96 C ATOM 931 CG LEU A 63 0.986 5.189 13.136 1.00 2.07 C ATOM 932 CD1 LEU A 63 1.674 4.906 14.468 1.00 2.26 C ATOM 933 CD2 LEU A 63 1.034 3.918 12.297 1.00 1.87 C ATOM 0 H LEU A 63 -2.116 3.791 12.728 1.00 1.24 H new ATOM 0 HA LEU A 63 -0.910 4.847 15.199 1.00 1.74 H new ATOM 0 HB2 LEU A 63 -0.898 5.798 12.321 1.00 1.96 H new ATOM 0 HB3 LEU A 63 -0.337 6.791 13.652 1.00 1.96 H new ATOM 0 HG LEU A 63 1.521 5.978 12.608 1.00 2.07 H new ATOM 0 HD11 LEU A 63 2.671 4.505 14.285 1.00 2.26 H new ATOM 0 HD12 LEU A 63 1.754 5.831 15.040 1.00 2.26 H new ATOM 0 HD13 LEU A 63 1.089 4.180 15.033 1.00 2.26 H new ATOM 0 HD21 LEU A 63 2.065 3.573 12.218 1.00 1.87 H new ATOM 0 HD22 LEU A 63 0.428 3.146 12.771 1.00 1.87 H new ATOM 0 HD23 LEU A 63 0.644 4.125 11.301 1.00 1.87 H new