USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 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 43 ASN : amide:sc= 0.728 K(o=1.4,f=0.16) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0.646 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 7:sc= 0.612 USER MOD Single : A 36 ASN : amide:sc=-0.000865 K(o=-0.00087,f=-0.59) USER MOD Single : A 37 ASN : amide:sc= 0.542 K(o=0.54,f=-3.2!) USER MOD Single : A 38 MET CE :methyl 162:sc= -0.0937 (180deg=-0.51) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -168:sc= -0.0459 (180deg=-0.25) USER MOD Single : A 54 ASN : amide:sc= 1.19 K(o=1.2,f=-0.074) USER MOD Single : A 55 GLN : amide:sc= 0.103 K(o=0.1,f=-0.45) USER MOD Single : A 57 GLN : amide:sc= -1.62! K(o=-1.6!,f=-0.12) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0295 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -27.205 12.153 -1.374 1.00 7.30 N ATOM 444 CA PHE A 31 -26.437 13.400 -1.395 1.00 7.33 C ATOM 445 C PHE A 31 -27.284 14.531 -0.886 1.00 7.51 C ATOM 446 O PHE A 31 -26.897 15.208 0.057 1.00 7.81 O ATOM 447 CB PHE A 31 -25.864 13.739 -2.773 1.00 7.36 C ATOM 448 CG PHE A 31 -24.762 12.816 -3.222 1.00 7.57 C ATOM 449 CD1 PHE A 31 -23.575 12.742 -2.512 1.00 7.70 C ATOM 450 CD2 PHE A 31 -24.917 12.016 -4.350 1.00 7.97 C ATOM 451 CE1 PHE A 31 -22.564 11.890 -2.913 1.00 8.21 C ATOM 452 CE2 PHE A 31 -23.904 11.165 -4.753 1.00 8.50 C ATOM 453 CZ PHE A 31 -22.728 11.119 -4.071 1.00 8.62 C ATOM 0 HA PHE A 31 -25.580 13.252 -0.738 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -26.669 13.711 -3.507 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -25.484 14.760 -2.756 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -23.438 13.357 -1.635 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -25.836 12.060 -4.916 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -21.653 11.819 -2.337 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -24.048 10.532 -5.616 1.00 8.50 H new ATOM 0 HZ PHE A 31 -21.923 10.490 -4.421 1.00 8.62 H new ATOM 463 N SER A 32 -28.434 14.705 -1.519 1.00 7.60 N ATOM 464 CA SER A 32 -29.474 15.617 -1.064 1.00 8.12 C ATOM 465 C SER A 32 -29.001 17.063 -1.084 1.00 8.57 C ATOM 466 O SER A 32 -29.384 17.853 -1.944 1.00 9.15 O ATOM 467 CB SER A 32 -29.902 15.224 0.358 1.00 8.65 C ATOM 468 OG SER A 32 -31.074 15.903 0.762 1.00 9.33 O ATOM 0 H SER A 32 -28.675 14.209 -2.377 1.00 7.60 H new ATOM 0 HA SER A 32 -30.321 15.540 -1.745 1.00 8.12 H new ATOM 0 HB2 SER A 32 -30.072 14.148 0.402 1.00 8.65 H new ATOM 0 HB3 SER A 32 -29.094 15.447 1.055 1.00 8.65 H new ATOM 0 HG SER A 32 -31.316 15.626 1.670 1.00 9.33 H new ATOM 474 N ASP A 33 -28.129 17.361 -0.146 1.00 8.53 N ATOM 475 CA ASP A 33 -27.663 18.694 0.122 1.00 9.12 C ATOM 476 C ASP A 33 -26.572 18.621 1.186 1.00 9.48 C ATOM 477 O ASP A 33 -25.687 19.473 1.250 1.00 10.03 O ATOM 478 CB ASP A 33 -28.835 19.548 0.598 1.00 9.83 C ATOM 479 CG ASP A 33 -28.398 20.872 1.188 1.00 10.39 C ATOM 480 OD1 ASP A 33 -27.895 21.726 0.430 1.00 10.73 O ATOM 481 OD2 ASP A 33 -28.565 21.072 2.408 1.00 10.68 O ATOM 0 H ASP A 33 -27.715 16.658 0.467 1.00 8.53 H new ATOM 0 HA ASP A 33 -27.250 19.149 -0.778 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -29.507 19.734 -0.240 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -29.403 18.993 1.345 1.00 9.83 H new ATOM 486 N PHE A 34 -26.631 17.554 1.994 1.00 9.37 N ATOM 487 CA PHE A 34 -25.651 17.314 3.050 1.00 9.94 C ATOM 488 C PHE A 34 -24.242 17.257 2.470 1.00 9.93 C ATOM 489 O PHE A 34 -23.271 17.679 3.102 1.00 10.33 O ATOM 490 CB PHE A 34 -25.999 16.021 3.819 1.00 9.89 C ATOM 491 CG PHE A 34 -25.616 14.719 3.170 1.00 10.10 C ATOM 492 CD1 PHE A 34 -24.302 14.306 3.205 1.00 10.53 C ATOM 493 CD2 PHE A 34 -26.546 13.924 2.514 1.00 10.09 C ATOM 494 CE1 PHE A 34 -23.918 13.127 2.613 1.00 10.95 C ATOM 495 CE2 PHE A 34 -26.163 12.736 1.918 1.00 10.50 C ATOM 496 CZ PHE A 34 -24.978 12.299 1.976 1.00 10.92 C ATOM 0 H PHE A 34 -27.356 16.840 1.931 1.00 9.37 H new ATOM 0 HA PHE A 34 -25.683 18.143 3.757 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -25.518 16.067 4.796 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -27.075 16.009 3.994 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -23.564 14.917 3.704 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -27.579 14.236 2.469 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -22.885 12.813 2.610 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -26.904 12.160 1.383 1.00 10.50 H new ATOM 0 HZ PHE A 34 -24.736 11.330 1.565 1.00 10.92 H new ATOM 506 N SER A 35 -24.147 16.733 1.261 1.00 9.65 N ATOM 507 CA SER A 35 -22.913 16.748 0.502 1.00 9.74 C ATOM 508 C SER A 35 -23.228 16.772 -0.983 1.00 9.44 C ATOM 509 O SER A 35 -22.933 15.826 -1.713 1.00 9.50 O ATOM 510 CB SER A 35 -22.027 15.547 0.844 1.00 10.04 C ATOM 511 OG SER A 35 -21.563 15.617 2.185 1.00 10.16 O ATOM 0 H SER A 35 -24.926 16.285 0.778 1.00 9.65 H new ATOM 0 HA SER A 35 -22.358 17.647 0.769 1.00 9.74 H new ATOM 0 HB2 SER A 35 -22.588 14.624 0.698 1.00 10.04 H new ATOM 0 HB3 SER A 35 -21.176 15.513 0.163 1.00 10.04 H new ATOM 0 HG SER A 35 -21.994 16.370 2.641 1.00 10.16 H new ATOM 517 N ASN A 36 -23.876 17.846 -1.420 1.00 9.30 N ATOM 518 CA ASN A 36 -24.179 18.016 -2.835 1.00 9.24 C ATOM 519 C ASN A 36 -22.904 18.351 -3.606 1.00 8.77 C ATOM 520 O ASN A 36 -22.604 19.516 -3.864 1.00 8.94 O ATOM 521 CB ASN A 36 -25.235 19.107 -3.050 1.00 9.46 C ATOM 522 CG ASN A 36 -25.577 19.305 -4.515 1.00 10.11 C ATOM 523 OD1 ASN A 36 -25.506 18.373 -5.318 1.00 10.51 O ATOM 524 ND2 ASN A 36 -25.961 20.518 -4.881 1.00 10.41 N ATOM 0 H ASN A 36 -24.199 18.605 -0.821 1.00 9.30 H new ATOM 0 HA ASN A 36 -24.587 17.078 -3.211 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -26.140 18.845 -2.501 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -24.871 20.047 -2.635 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -26.209 20.703 -5.853 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -26.009 21.268 -4.191 1.00 10.41 H new ATOM 531 N ASN A 37 -22.136 17.319 -3.918 1.00 8.43 N ATOM 532 CA ASN A 37 -20.909 17.473 -4.681 1.00 8.29 C ATOM 533 C ASN A 37 -21.105 16.912 -6.087 1.00 7.88 C ATOM 534 O ASN A 37 -20.283 17.122 -6.976 1.00 7.92 O ATOM 535 CB ASN A 37 -19.756 16.761 -3.962 1.00 8.59 C ATOM 536 CG ASN A 37 -18.420 16.928 -4.663 1.00 9.45 C ATOM 537 OD1 ASN A 37 -18.037 16.095 -5.486 1.00 9.82 O ATOM 538 ND2 ASN A 37 -17.695 17.989 -4.339 1.00 10.00 N ATOM 0 H ASN A 37 -22.344 16.357 -3.651 1.00 8.43 H new ATOM 0 HA ASN A 37 -20.659 18.531 -4.763 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -19.677 17.147 -2.946 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -19.987 15.699 -3.882 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -16.785 18.138 -4.776 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -18.047 18.657 -3.653 1.00 10.00 H new ATOM 545 N MET A 38 -22.222 16.197 -6.269 1.00 7.75 N ATOM 546 CA MET A 38 -22.601 15.616 -7.564 1.00 7.70 C ATOM 547 C MET A 38 -21.635 14.509 -7.991 1.00 7.11 C ATOM 548 O MET A 38 -21.679 14.034 -9.125 1.00 7.09 O ATOM 549 CB MET A 38 -22.689 16.699 -8.650 1.00 8.48 C ATOM 550 CG MET A 38 -23.757 17.749 -8.372 1.00 9.45 C ATOM 551 SD MET A 38 -23.806 19.061 -9.604 1.00 10.41 S ATOM 552 CE MET A 38 -24.231 18.121 -11.072 1.00 10.82 C ATOM 0 H MET A 38 -22.889 16.005 -5.522 1.00 7.75 H new ATOM 0 HA MET A 38 -23.587 15.169 -7.440 1.00 7.70 H new ATOM 0 HB2 MET A 38 -21.721 17.191 -8.741 1.00 8.48 H new ATOM 0 HB3 MET A 38 -22.897 16.225 -9.609 1.00 8.48 H new ATOM 0 HG2 MET A 38 -24.732 17.263 -8.330 1.00 9.45 H new ATOM 0 HG3 MET A 38 -23.578 18.188 -7.391 1.00 9.45 H new ATOM 0 HE1 MET A 38 -24.609 18.796 -11.840 1.00 10.82 H new ATOM 0 HE2 MET A 38 -23.345 17.608 -11.445 1.00 10.82 H new ATOM 0 HE3 MET A 38 -24.998 17.387 -10.825 1.00 10.82 H new ATOM 562 N GLY A 39 -20.774 14.089 -7.069 1.00 6.94 N ATOM 563 CA GLY A 39 -19.847 13.011 -7.351 1.00 6.72 C ATOM 564 C GLY A 39 -18.694 13.452 -8.229 1.00 6.82 C ATOM 565 O GLY A 39 -18.321 12.758 -9.175 1.00 7.22 O ATOM 0 H GLY A 39 -20.703 14.478 -6.129 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -19.455 12.618 -6.413 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -20.381 12.196 -7.840 1.00 6.72 H new ATOM 569 N SER A 40 -18.130 14.611 -7.925 1.00 6.70 N ATOM 570 CA SER A 40 -16.989 15.126 -8.668 1.00 7.03 C ATOM 571 C SER A 40 -15.694 14.913 -7.898 1.00 6.75 C ATOM 572 O SER A 40 -14.701 15.611 -8.117 1.00 7.15 O ATOM 573 CB SER A 40 -17.170 16.603 -8.953 1.00 7.71 C ATOM 574 OG SER A 40 -18.232 16.830 -9.865 1.00 7.71 O ATOM 0 H SER A 40 -18.445 15.215 -7.166 1.00 6.70 H new ATOM 0 HA SER A 40 -16.930 14.579 -9.609 1.00 7.03 H new ATOM 0 HB2 SER A 40 -17.370 17.133 -8.021 1.00 7.71 H new ATOM 0 HB3 SER A 40 -16.245 17.012 -9.360 1.00 7.71 H new ATOM 0 HG SER A 40 -18.324 17.792 -10.027 1.00 7.71 H new ATOM 580 N ARG A 41 -15.727 13.932 -7.018 1.00 6.32 N ATOM 581 CA ARG A 41 -14.588 13.543 -6.203 1.00 6.15 C ATOM 582 C ARG A 41 -13.313 13.398 -7.027 1.00 6.66 C ATOM 583 O ARG A 41 -13.300 12.743 -8.074 1.00 6.86 O ATOM 584 CB ARG A 41 -14.920 12.221 -5.541 1.00 5.64 C ATOM 585 CG ARG A 41 -15.882 12.345 -4.372 1.00 5.83 C ATOM 586 CD ARG A 41 -16.304 10.978 -3.863 1.00 6.30 C ATOM 587 NE ARG A 41 -17.063 11.059 -2.620 1.00 6.60 N ATOM 588 CZ ARG A 41 -18.052 10.227 -2.299 1.00 7.29 C ATOM 589 NH1 ARG A 41 -18.469 9.313 -3.168 1.00 7.72 N ATOM 590 NH2 ARG A 41 -18.634 10.312 -1.113 1.00 7.82 N ATOM 0 H ARG A 41 -16.561 13.371 -6.844 1.00 6.32 H new ATOM 0 HA ARG A 41 -14.403 14.322 -5.464 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -15.351 11.551 -6.285 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -13.997 11.758 -5.192 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -15.409 12.906 -3.566 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -16.762 12.909 -4.680 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -16.907 10.481 -4.622 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -15.418 10.362 -3.706 1.00 6.30 H new ATOM 0 HE ARG A 41 -16.822 11.796 -1.958 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -18.031 9.246 -4.087 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -19.227 8.678 -2.916 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -18.325 11.016 -0.443 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -19.391 9.674 -0.870 1.00 7.82 H new ATOM 604 N LYS A 42 -12.239 13.998 -6.541 1.00 7.18 N ATOM 605 CA LYS A 42 -10.966 13.962 -7.241 1.00 7.95 C ATOM 606 C LYS A 42 -10.147 12.766 -6.777 1.00 7.64 C ATOM 607 O LYS A 42 -9.277 12.901 -5.915 1.00 7.95 O ATOM 608 CB LYS A 42 -10.170 15.250 -7.014 1.00 8.85 C ATOM 609 CG LYS A 42 -10.772 16.487 -7.670 1.00 9.40 C ATOM 610 CD LYS A 42 -11.989 17.003 -6.915 1.00 8.95 C ATOM 611 CE LYS A 42 -12.599 18.221 -7.593 1.00 9.61 C ATOM 612 NZ LYS A 42 -11.632 19.344 -7.698 1.00 9.98 N ATOM 0 H LYS A 42 -12.224 14.517 -5.663 1.00 7.18 H new ATOM 0 HA LYS A 42 -11.174 13.871 -8.307 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -10.087 15.427 -5.942 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -9.158 15.109 -7.393 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -10.018 17.273 -7.721 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -11.056 16.251 -8.696 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -12.736 16.213 -6.846 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -11.702 17.260 -5.895 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -12.944 17.946 -8.590 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -13.474 18.548 -7.031 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -12.135 20.211 -7.975 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -11.169 19.491 -6.778 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -10.913 19.117 -8.415 1.00 9.98 H new ATOM 626 N ASN A 43 -10.461 11.601 -7.341 1.00 7.18 N ATOM 627 CA ASN A 43 -9.833 10.334 -6.961 1.00 6.90 C ATOM 628 C ASN A 43 -9.808 10.169 -5.443 1.00 6.59 C ATOM 629 O ASN A 43 -8.802 10.443 -4.785 1.00 7.32 O ATOM 630 CB ASN A 43 -8.415 10.214 -7.531 1.00 7.86 C ATOM 631 CG ASN A 43 -7.843 8.818 -7.356 1.00 7.89 C ATOM 632 OD1 ASN A 43 -7.164 8.525 -6.376 1.00 7.84 O ATOM 633 ND2 ASN A 43 -8.118 7.942 -8.309 1.00 8.26 N ATOM 0 H ASN A 43 -11.161 11.508 -8.077 1.00 7.18 H new ATOM 0 HA ASN A 43 -10.437 9.534 -7.388 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -8.428 10.469 -8.591 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -7.764 10.936 -7.037 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -7.762 6.988 -8.243 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -8.686 8.221 -9.109 1.00 8.26 H new ATOM 640 N PRO A 44 -10.930 9.744 -4.860 1.00 5.79 N ATOM 641 CA PRO A 44 -11.061 9.639 -3.413 1.00 5.83 C ATOM 642 C PRO A 44 -10.512 8.327 -2.867 1.00 5.83 C ATOM 643 O PRO A 44 -10.352 8.162 -1.656 1.00 6.26 O ATOM 644 CB PRO A 44 -12.567 9.722 -3.221 1.00 5.35 C ATOM 645 CG PRO A 44 -13.125 9.039 -4.425 1.00 4.82 C ATOM 646 CD PRO A 44 -12.172 9.340 -5.554 1.00 5.18 C ATOM 0 HA PRO A 44 -10.497 10.406 -2.882 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -12.880 9.227 -2.301 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -12.904 10.756 -3.157 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -13.208 7.965 -4.261 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -14.126 9.405 -4.652 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -12.012 8.467 -6.187 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -12.550 10.135 -6.197 1.00 5.18 H new ATOM 654 N ASP A 45 -10.225 7.404 -3.763 1.00 5.59 N ATOM 655 CA ASP A 45 -9.726 6.089 -3.391 1.00 5.67 C ATOM 656 C ASP A 45 -9.075 5.414 -4.593 1.00 5.46 C ATOM 657 O ASP A 45 -9.414 5.708 -5.743 1.00 5.44 O ATOM 658 CB ASP A 45 -10.859 5.210 -2.835 1.00 6.26 C ATOM 659 CG ASP A 45 -12.009 5.043 -3.807 1.00 6.73 C ATOM 660 OD1 ASP A 45 -11.928 4.158 -4.683 1.00 7.06 O ATOM 661 OD2 ASP A 45 -13.001 5.795 -3.685 1.00 6.98 O ATOM 0 H ASP A 45 -10.330 7.541 -4.768 1.00 5.59 H new ATOM 0 HA ASP A 45 -8.978 6.216 -2.608 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -10.459 4.228 -2.582 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -11.233 5.650 -1.910 1.00 6.26 H new ATOM 666 N PRO A 46 -8.120 4.502 -4.343 1.00 5.77 N ATOM 667 CA PRO A 46 -7.388 3.797 -5.407 1.00 6.07 C ATOM 668 C PRO A 46 -8.266 2.803 -6.169 1.00 6.28 C ATOM 669 O PRO A 46 -7.874 2.290 -7.224 1.00 6.83 O ATOM 670 CB PRO A 46 -6.275 3.050 -4.656 1.00 6.80 C ATOM 671 CG PRO A 46 -6.260 3.624 -3.274 1.00 6.93 C ATOM 672 CD PRO A 46 -7.652 4.104 -3.006 1.00 6.33 C ATOM 0 HA PRO A 46 -7.021 4.492 -6.162 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -6.471 1.978 -4.632 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -5.312 3.187 -5.147 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -5.960 2.873 -2.544 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -5.545 4.443 -3.201 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -8.275 3.320 -2.576 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -7.664 4.940 -2.307 1.00 6.33 H new ATOM 680 N LEU A 47 -9.456 2.543 -5.643 1.00 6.19 N ATOM 681 CA LEU A 47 -10.366 1.595 -6.268 1.00 6.74 C ATOM 682 C LEU A 47 -11.110 2.270 -7.407 1.00 6.79 C ATOM 683 O LEU A 47 -11.579 1.609 -8.334 1.00 7.54 O ATOM 684 CB LEU A 47 -11.361 1.012 -5.260 1.00 7.04 C ATOM 685 CG LEU A 47 -10.753 0.153 -4.139 1.00 7.00 C ATOM 686 CD1 LEU A 47 -10.180 1.014 -3.023 1.00 6.92 C ATOM 687 CD2 LEU A 47 -11.791 -0.814 -3.589 1.00 7.53 C ATOM 0 H LEU A 47 -9.811 2.973 -4.789 1.00 6.19 H new ATOM 0 HA LEU A 47 -9.772 0.769 -6.658 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -11.911 1.835 -4.803 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -12.086 0.406 -5.803 1.00 7.04 H new ATOM 0 HG LEU A 47 -9.931 -0.420 -4.568 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -9.759 0.373 -2.248 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -9.398 1.658 -3.425 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -10.972 1.629 -2.595 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -11.345 -1.415 -2.796 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -12.635 -0.253 -3.188 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -12.138 -1.468 -4.388 1.00 7.53 H new ATOM 699 N ALA A 48 -11.204 3.590 -7.330 1.00 6.28 N ATOM 700 CA ALA A 48 -11.766 4.386 -8.409 1.00 6.64 C ATOM 701 C ALA A 48 -10.801 4.422 -9.595 1.00 6.21 C ATOM 702 O ALA A 48 -11.177 4.801 -10.705 1.00 6.37 O ATOM 703 CB ALA A 48 -12.074 5.796 -7.923 1.00 7.26 C ATOM 0 H ALA A 48 -10.895 4.134 -6.525 1.00 6.28 H new ATOM 0 HA ALA A 48 -12.699 3.926 -8.736 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -12.494 6.380 -8.742 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -12.792 5.750 -7.105 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -11.156 6.269 -7.574 1.00 7.26 H new ATOM 709 N THR A 49 -9.557 4.020 -9.353 1.00 5.97 N ATOM 710 CA THR A 49 -8.563 3.943 -10.406 1.00 5.78 C ATOM 711 C THR A 49 -8.650 2.568 -11.065 1.00 5.51 C ATOM 712 O THR A 49 -8.734 2.455 -12.289 1.00 5.78 O ATOM 713 CB THR A 49 -7.140 4.168 -9.847 1.00 5.98 C ATOM 714 OG1 THR A 49 -7.114 5.353 -9.040 1.00 6.42 O ATOM 715 CG2 THR A 49 -6.127 4.302 -10.972 1.00 6.50 C ATOM 0 H THR A 49 -9.217 3.743 -8.432 1.00 5.97 H new ATOM 0 HA THR A 49 -8.762 4.726 -11.138 1.00 5.78 H new ATOM 0 HB THR A 49 -6.874 3.302 -9.240 1.00 5.98 H new ATOM 0 HG1 THR A 49 -6.210 5.489 -8.688 1.00 6.42 H new ATOM 0 HG21 THR A 49 -5.134 4.460 -10.551 1.00 6.50 H new ATOM 0 HG22 THR A 49 -6.127 3.392 -11.572 1.00 6.50 H new ATOM 0 HG23 THR A 49 -6.393 5.151 -11.602 1.00 6.50 H new ATOM 723 N GLU A 50 -8.632 1.529 -10.222 1.00 5.40 N ATOM 724 CA GLU A 50 -8.817 0.134 -10.642 1.00 5.68 C ATOM 725 C GLU A 50 -7.652 -0.393 -11.493 1.00 5.52 C ATOM 726 O GLU A 50 -7.484 -1.604 -11.636 1.00 5.73 O ATOM 727 CB GLU A 50 -10.150 -0.030 -11.375 1.00 6.30 C ATOM 728 CG GLU A 50 -10.672 -1.457 -11.361 1.00 7.02 C ATOM 729 CD GLU A 50 -12.105 -1.560 -11.844 1.00 8.02 C ATOM 730 OE1 GLU A 50 -13.018 -1.222 -11.074 1.00 8.40 O ATOM 731 OE2 GLU A 50 -12.315 -1.964 -13.011 1.00 8.59 O ATOM 0 H GLU A 50 -8.487 1.634 -9.218 1.00 5.40 H new ATOM 0 HA GLU A 50 -8.833 -0.472 -9.736 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -10.891 0.625 -10.917 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -10.031 0.296 -12.408 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -10.035 -2.079 -11.990 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -10.605 -1.854 -10.348 1.00 7.02 H new ATOM 738 N GLU A 51 -6.866 0.510 -12.073 1.00 5.43 N ATOM 739 CA GLU A 51 -5.638 0.130 -12.759 1.00 5.45 C ATOM 740 C GLU A 51 -4.687 -0.548 -11.797 1.00 5.48 C ATOM 741 O GLU A 51 -4.332 -1.712 -11.984 1.00 5.85 O ATOM 742 CB GLU A 51 -4.934 1.350 -13.344 1.00 5.47 C ATOM 743 CG GLU A 51 -5.534 1.855 -14.641 1.00 6.03 C ATOM 744 CD GLU A 51 -5.558 0.798 -15.726 1.00 6.79 C ATOM 745 OE1 GLU A 51 -4.546 0.087 -15.898 1.00 6.93 O ATOM 746 OE2 GLU A 51 -6.593 0.675 -16.413 1.00 7.46 O ATOM 0 H GLU A 51 -7.060 1.511 -12.081 1.00 5.43 H new ATOM 0 HA GLU A 51 -5.913 -0.552 -13.564 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -4.957 2.155 -12.609 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -3.886 1.103 -13.514 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -6.550 2.202 -14.455 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -4.962 2.715 -14.990 1.00 6.03 H new ATOM 753 N VAL A 52 -4.299 0.213 -10.765 1.00 5.42 N ATOM 754 CA VAL A 52 -3.319 -0.212 -9.762 1.00 5.86 C ATOM 755 C VAL A 52 -2.220 -1.092 -10.379 1.00 6.11 C ATOM 756 O VAL A 52 -2.243 -2.319 -10.285 1.00 6.55 O ATOM 757 CB VAL A 52 -3.996 -0.884 -8.532 1.00 6.43 C ATOM 758 CG1 VAL A 52 -4.826 -2.105 -8.914 1.00 6.99 C ATOM 759 CG2 VAL A 52 -2.969 -1.243 -7.469 1.00 6.80 C ATOM 0 H VAL A 52 -4.663 1.152 -10.603 1.00 5.42 H new ATOM 0 HA VAL A 52 -2.829 0.688 -9.390 1.00 5.86 H new ATOM 0 HB VAL A 52 -4.684 -0.148 -8.116 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -5.275 -2.534 -8.018 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -5.612 -1.808 -9.608 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -4.184 -2.847 -9.389 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -3.471 -1.711 -6.622 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -2.240 -1.937 -7.887 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -2.460 -0.339 -7.135 1.00 6.80 H new ATOM 769 N PRO A 53 -1.252 -0.441 -11.054 1.00 6.09 N ATOM 770 CA PRO A 53 -0.170 -1.127 -11.777 1.00 6.51 C ATOM 771 C PRO A 53 0.756 -1.915 -10.860 1.00 6.99 C ATOM 772 O PRO A 53 1.576 -2.711 -11.318 1.00 7.85 O ATOM 773 CB PRO A 53 0.597 0.017 -12.444 1.00 6.60 C ATOM 774 CG PRO A 53 0.259 1.226 -11.648 1.00 6.37 C ATOM 775 CD PRO A 53 -1.149 1.023 -11.183 1.00 6.00 C ATOM 0 HA PRO A 53 -0.566 -1.865 -12.474 1.00 6.51 H new ATOM 0 HB2 PRO A 53 1.671 -0.172 -12.438 1.00 6.60 H new ATOM 0 HB3 PRO A 53 0.300 0.136 -13.486 1.00 6.60 H new ATOM 0 HG2 PRO A 53 0.938 1.341 -10.803 1.00 6.37 H new ATOM 0 HG3 PRO A 53 0.346 2.129 -12.252 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -1.336 1.525 -10.234 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -1.870 1.416 -11.899 1.00 6.00 H new ATOM 783 N ASN A 54 0.618 -1.685 -9.568 1.00 6.65 N ATOM 784 CA ASN A 54 1.427 -2.379 -8.579 1.00 7.32 C ATOM 785 C ASN A 54 0.579 -3.353 -7.785 1.00 7.87 C ATOM 786 O ASN A 54 -0.497 -3.015 -7.301 1.00 8.62 O ATOM 787 CB ASN A 54 2.129 -1.396 -7.639 1.00 7.53 C ATOM 788 CG ASN A 54 3.290 -0.699 -8.319 1.00 7.80 C ATOM 789 OD1 ASN A 54 3.138 0.386 -8.880 1.00 7.76 O ATOM 790 ND2 ASN A 54 4.459 -1.321 -8.278 1.00 8.37 N ATOM 0 H ASN A 54 -0.049 -1.020 -9.176 1.00 6.65 H new ATOM 0 HA ASN A 54 2.195 -2.937 -9.114 1.00 7.32 H new ATOM 0 HB2 ASN A 54 1.413 -0.652 -7.290 1.00 7.53 H new ATOM 0 HB3 ASN A 54 2.490 -1.929 -6.759 1.00 7.53 H new ATOM 0 HD21 ASN A 54 5.276 -0.901 -8.722 1.00 8.37 H new ATOM 0 HD22 ASN A 54 4.542 -2.219 -7.802 1.00 8.37 H new ATOM 797 N GLN A 55 1.085 -4.564 -7.641 1.00 7.71 N ATOM 798 CA GLN A 55 0.340 -5.639 -6.998 1.00 8.46 C ATOM 799 C GLN A 55 0.965 -5.951 -5.645 1.00 8.71 C ATOM 800 O GLN A 55 0.575 -6.893 -4.957 1.00 9.31 O ATOM 801 CB GLN A 55 0.340 -6.888 -7.880 1.00 9.37 C ATOM 802 CG GLN A 55 0.052 -6.594 -9.347 1.00 9.49 C ATOM 803 CD GLN A 55 -1.244 -5.827 -9.562 1.00 9.90 C ATOM 804 OE1 GLN A 55 -2.210 -5.987 -8.817 1.00 10.49 O ATOM 805 NE2 GLN A 55 -1.271 -4.980 -10.580 1.00 9.79 N ATOM 0 H GLN A 55 2.015 -4.832 -7.962 1.00 7.71 H new ATOM 0 HA GLN A 55 -0.692 -5.321 -6.853 1.00 8.46 H new ATOM 0 HB2 GLN A 55 1.309 -7.380 -7.799 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -0.406 -7.589 -7.505 1.00 9.37 H new ATOM 0 HG2 GLN A 55 0.879 -6.021 -9.765 1.00 9.49 H new ATOM 0 HG3 GLN A 55 0.006 -7.534 -9.897 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -0.451 -4.874 -11.177 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -2.112 -4.434 -10.767 1.00 9.79 H new ATOM 814 N GLU A 56 1.934 -5.130 -5.272 1.00 8.44 N ATOM 815 CA GLU A 56 2.659 -5.278 -4.023 1.00 8.86 C ATOM 816 C GLU A 56 1.994 -4.408 -2.962 1.00 8.25 C ATOM 817 O GLU A 56 2.614 -4.054 -1.960 1.00 8.21 O ATOM 818 CB GLU A 56 4.130 -4.838 -4.207 1.00 9.28 C ATOM 819 CG GLU A 56 4.845 -5.463 -5.407 1.00 10.30 C ATOM 820 CD GLU A 56 4.354 -4.922 -6.740 1.00 10.82 C ATOM 821 OE1 GLU A 56 4.467 -3.699 -6.967 1.00 11.15 O ATOM 822 OE2 GLU A 56 3.814 -5.711 -7.542 1.00 11.07 O ATOM 0 H GLU A 56 2.241 -4.336 -5.834 1.00 8.44 H new ATOM 0 HA GLU A 56 2.642 -6.323 -3.713 1.00 8.86 H new ATOM 0 HB2 GLU A 56 4.159 -3.753 -4.310 1.00 9.28 H new ATOM 0 HB3 GLU A 56 4.684 -5.087 -3.302 1.00 9.28 H new ATOM 0 HG2 GLU A 56 5.916 -5.281 -5.320 1.00 10.30 H new ATOM 0 HG3 GLU A 56 4.703 -6.543 -5.385 1.00 10.30 H new ATOM 829 N GLN A 57 0.721 -4.079 -3.210 1.00 8.02 N ATOM 830 CA GLN A 57 -0.041 -3.111 -2.417 1.00 7.71 C ATOM 831 C GLN A 57 0.527 -1.708 -2.594 1.00 6.84 C ATOM 832 O GLN A 57 -0.105 -0.855 -3.215 1.00 6.77 O ATOM 833 CB GLN A 57 -0.078 -3.477 -0.927 1.00 8.64 C ATOM 834 CG GLN A 57 -0.654 -4.856 -0.638 1.00 9.62 C ATOM 835 CD GLN A 57 -0.986 -5.051 0.829 1.00 10.46 C ATOM 836 OE1 GLN A 57 -0.875 -6.154 1.362 1.00 10.72 O ATOM 837 NE2 GLN A 57 -1.426 -3.987 1.488 1.00 11.09 N ATOM 0 H GLN A 57 0.185 -4.484 -3.978 1.00 8.02 H new ATOM 0 HA GLN A 57 -1.066 -3.136 -2.787 1.00 7.71 H new ATOM 0 HB2 GLN A 57 0.935 -3.427 -0.527 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -0.668 -2.730 -0.395 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -1.555 -5.002 -1.234 1.00 9.62 H new ATOM 0 HG3 GLN A 57 0.061 -5.617 -0.950 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -1.504 -3.088 1.012 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -1.686 -4.067 2.471 1.00 11.09 H new ATOM 846 N ILE A 58 1.732 -1.496 -2.075 1.00 6.43 N ATOM 847 CA ILE A 58 2.392 -0.193 -2.126 1.00 5.79 C ATOM 848 C ILE A 58 1.525 0.879 -1.449 1.00 5.74 C ATOM 849 O ILE A 58 0.780 1.613 -2.098 1.00 5.48 O ATOM 850 CB ILE A 58 2.749 0.207 -3.587 1.00 5.36 C ATOM 851 CG1 ILE A 58 3.789 -0.755 -4.165 1.00 5.76 C ATOM 852 CG2 ILE A 58 3.270 1.642 -3.665 1.00 5.36 C ATOM 853 CD1 ILE A 58 5.066 -0.859 -3.353 1.00 6.29 C ATOM 0 H ILE A 58 2.279 -2.219 -1.608 1.00 6.43 H new ATOM 0 HA ILE A 58 3.329 -0.269 -1.574 1.00 5.79 H new ATOM 0 HB ILE A 58 1.834 0.146 -4.177 1.00 5.36 H new ATOM 0 HG12 ILE A 58 3.343 -1.746 -4.247 1.00 5.76 H new ATOM 0 HG13 ILE A 58 4.041 -0.434 -5.176 1.00 5.76 H new ATOM 0 HG21 ILE A 58 3.509 1.887 -4.700 1.00 5.36 H new ATOM 0 HG22 ILE A 58 2.506 2.327 -3.298 1.00 5.36 H new ATOM 0 HG23 ILE A 58 4.167 1.737 -3.053 1.00 5.36 H new ATOM 0 HD11 ILE A 58 5.747 -1.561 -3.834 1.00 6.29 H new ATOM 0 HD12 ILE A 58 5.539 0.121 -3.292 1.00 6.29 H new ATOM 0 HD13 ILE A 58 4.831 -1.212 -2.349 1.00 6.29 H new ATOM 865 N PRO A 59 1.583 0.942 -0.114 1.00 6.40 N ATOM 866 CA PRO A 59 0.790 1.878 0.670 1.00 6.85 C ATOM 867 C PRO A 59 1.478 3.220 0.897 1.00 6.63 C ATOM 868 O PRO A 59 0.871 4.151 1.423 1.00 7.28 O ATOM 869 CB PRO A 59 0.597 1.144 2.003 1.00 7.95 C ATOM 870 CG PRO A 59 1.527 -0.041 1.983 1.00 8.02 C ATOM 871 CD PRO A 59 2.385 0.081 0.751 1.00 7.12 C ATOM 0 HA PRO A 59 -0.138 2.135 0.159 1.00 6.85 H new ATOM 0 HB2 PRO A 59 0.825 1.801 2.843 1.00 7.95 H new ATOM 0 HB3 PRO A 59 -0.438 0.822 2.121 1.00 7.95 H new ATOM 0 HG2 PRO A 59 2.145 -0.059 2.881 1.00 8.02 H new ATOM 0 HG3 PRO A 59 0.961 -0.973 1.966 1.00 8.02 H new ATOM 0 HD2 PRO A 59 3.355 0.524 0.976 1.00 7.12 H new ATOM 0 HD3 PRO A 59 2.576 -0.889 0.292 1.00 7.12 H new ATOM 879 N GLU A 60 2.737 3.331 0.505 1.00 5.93 N ATOM 880 CA GLU A 60 3.455 4.580 0.708 1.00 5.88 C ATOM 881 C GLU A 60 4.215 5.019 -0.525 1.00 5.80 C ATOM 882 O GLU A 60 5.243 4.447 -0.892 1.00 5.92 O ATOM 883 CB GLU A 60 4.391 4.519 1.920 1.00 5.78 C ATOM 884 CG GLU A 60 5.187 3.230 2.052 1.00 5.71 C ATOM 885 CD GLU A 60 5.921 3.152 3.378 1.00 6.20 C ATOM 886 OE1 GLU A 60 6.949 3.842 3.537 1.00 6.44 O ATOM 887 OE2 GLU A 60 5.453 2.424 4.275 1.00 6.61 O ATOM 0 H GLU A 60 3.274 2.590 0.054 1.00 5.93 H new ATOM 0 HA GLU A 60 2.691 5.331 0.910 1.00 5.88 H new ATOM 0 HB2 GLU A 60 5.088 5.355 1.864 1.00 5.78 H new ATOM 0 HB3 GLU A 60 3.799 4.657 2.825 1.00 5.78 H new ATOM 0 HG2 GLU A 60 4.515 2.377 1.958 1.00 5.71 H new ATOM 0 HG3 GLU A 60 5.905 3.161 1.235 1.00 5.71 H new ATOM 894 N GLU A 61 3.677 6.027 -1.181 1.00 5.98 N ATOM 895 CA GLU A 61 4.394 6.718 -2.235 1.00 6.40 C ATOM 896 C GLU A 61 5.298 7.782 -1.612 1.00 6.67 C ATOM 897 O GLU A 61 4.827 8.723 -0.980 1.00 7.45 O ATOM 898 CB GLU A 61 3.415 7.348 -3.241 1.00 6.95 C ATOM 899 CG GLU A 61 2.469 8.365 -2.623 1.00 7.52 C ATOM 900 CD GLU A 61 1.460 8.913 -3.604 1.00 8.17 C ATOM 901 OE1 GLU A 61 1.841 9.769 -4.427 1.00 8.72 O ATOM 902 OE2 GLU A 61 0.288 8.484 -3.566 1.00 8.32 O ATOM 0 H GLU A 61 2.740 6.388 -1.002 1.00 5.98 H new ATOM 0 HA GLU A 61 5.008 6.002 -2.782 1.00 6.40 H new ATOM 0 HB2 GLU A 61 3.985 7.831 -4.034 1.00 6.95 H new ATOM 0 HB3 GLU A 61 2.828 6.556 -3.707 1.00 6.95 H new ATOM 0 HG2 GLU A 61 1.941 7.901 -1.790 1.00 7.52 H new ATOM 0 HG3 GLU A 61 3.051 9.190 -2.212 1.00 7.52 H new ATOM 909 N GLY A 62 6.596 7.602 -1.737 1.00 6.22 N ATOM 910 CA GLY A 62 7.524 8.597 -1.272 1.00 6.69 C ATOM 911 C GLY A 62 8.481 8.960 -2.367 1.00 6.92 C ATOM 912 O GLY A 62 8.877 10.121 -2.505 1.00 7.40 O ATOM 0 H GLY A 62 7.026 6.777 -2.156 1.00 6.22 H new ATOM 0 HA2 GLY A 62 6.983 9.484 -0.942 1.00 6.69 H new ATOM 0 HA3 GLY A 62 8.073 8.219 -0.409 1.00 6.69 H new ATOM 916 N PHE A 63 8.834 7.943 -3.160 1.00 6.81 N ATOM 917 CA PHE A 63 9.739 8.113 -4.285 1.00 7.27 C ATOM 918 C PHE A 63 11.030 8.699 -3.775 1.00 6.90 C ATOM 919 O PHE A 63 11.657 9.540 -4.423 1.00 7.34 O ATOM 920 CB PHE A 63 9.117 9.013 -5.363 1.00 8.02 C ATOM 921 CG PHE A 63 7.937 8.391 -6.052 1.00 7.85 C ATOM 922 CD1 PHE A 63 6.698 8.336 -5.428 1.00 8.09 C ATOM 923 CD2 PHE A 63 8.065 7.847 -7.319 1.00 7.70 C ATOM 924 CE1 PHE A 63 5.615 7.751 -6.056 1.00 8.21 C ATOM 925 CE2 PHE A 63 6.984 7.260 -7.953 1.00 7.74 C ATOM 926 CZ PHE A 63 5.757 7.212 -7.319 1.00 8.00 C ATOM 0 H PHE A 63 8.499 6.988 -3.036 1.00 6.81 H new ATOM 0 HA PHE A 63 9.931 7.145 -4.748 1.00 7.27 H new ATOM 0 HB2 PHE A 63 8.808 9.953 -4.906 1.00 8.02 H new ATOM 0 HB3 PHE A 63 9.877 9.255 -6.107 1.00 8.02 H new ATOM 0 HD1 PHE A 63 6.579 8.755 -4.440 1.00 8.09 H new ATOM 0 HD2 PHE A 63 9.022 7.881 -7.819 1.00 7.70 H new ATOM 0 HE1 PHE A 63 4.657 7.715 -5.559 1.00 8.21 H new ATOM 0 HE2 PHE A 63 7.099 6.840 -8.941 1.00 7.74 H new ATOM 0 HZ PHE A 63 4.911 6.754 -7.810 1.00 8.00 H new ATOM 936 N ILE A 64 11.411 8.232 -2.595 1.00 6.31 N ATOM 937 CA ILE A 64 12.530 8.778 -1.875 1.00 6.14 C ATOM 938 C ILE A 64 13.828 8.635 -2.662 1.00 6.65 C ATOM 939 O ILE A 64 14.398 7.547 -2.765 1.00 6.98 O ATOM 940 CB ILE A 64 12.687 8.126 -0.488 1.00 5.61 C ATOM 941 CG1 ILE A 64 12.590 6.597 -0.582 1.00 5.10 C ATOM 942 CG2 ILE A 64 11.650 8.681 0.473 1.00 5.86 C ATOM 943 CD1 ILE A 64 12.839 5.889 0.733 1.00 5.02 C ATOM 0 H ILE A 64 10.945 7.461 -2.117 1.00 6.31 H new ATOM 0 HA ILE A 64 12.323 9.839 -1.737 1.00 6.14 H new ATOM 0 HB ILE A 64 13.678 8.368 -0.104 1.00 5.61 H new ATOM 0 HG12 ILE A 64 11.600 6.327 -0.948 1.00 5.10 H new ATOM 0 HG13 ILE A 64 13.310 6.241 -1.318 1.00 5.10 H new ATOM 0 HG21 ILE A 64 11.771 8.212 1.450 1.00 5.86 H new ATOM 0 HG22 ILE A 64 11.782 9.759 0.569 1.00 5.86 H new ATOM 0 HG23 ILE A 64 10.651 8.471 0.091 1.00 5.86 H new ATOM 0 HD11 ILE A 64 12.754 4.812 0.588 1.00 5.02 H new ATOM 0 HD12 ILE A 64 13.840 6.129 1.091 1.00 5.02 H new ATOM 0 HD13 ILE A 64 12.103 6.216 1.467 1.00 5.02 H new ATOM 955 N HIS A 65 14.299 9.742 -3.213 1.00 6.99 N ATOM 956 CA HIS A 65 15.513 9.739 -4.022 1.00 7.71 C ATOM 957 C HIS A 65 16.739 9.851 -3.120 1.00 7.41 C ATOM 958 O HIS A 65 17.758 10.429 -3.495 1.00 7.99 O ATOM 959 CB HIS A 65 15.471 10.900 -5.022 1.00 8.57 C ATOM 960 CG HIS A 65 16.347 10.707 -6.217 1.00 9.17 C ATOM 961 ND1 HIS A 65 17.522 11.395 -6.424 1.00 9.64 N ATOM 962 CD2 HIS A 65 16.182 9.916 -7.298 1.00 9.60 C ATOM 963 CE1 HIS A 65 18.042 11.032 -7.581 1.00 10.31 C ATOM 964 NE2 HIS A 65 17.250 10.132 -8.130 1.00 10.28 N ATOM 0 H HIS A 65 13.860 10.657 -3.116 1.00 6.99 H new ATOM 0 HA HIS A 65 15.576 8.803 -4.576 1.00 7.71 H new ATOM 0 HB2 HIS A 65 14.443 11.040 -5.357 1.00 8.57 H new ATOM 0 HB3 HIS A 65 15.768 11.816 -4.511 1.00 8.57 H new ATOM 0 HD2 HIS A 65 15.360 9.238 -7.475 1.00 9.60 H new ATOM 0 HE1 HIS A 65 18.961 11.408 -8.006 1.00 10.31 H new ATOM 0 HE2 HIS A 65 17.406 9.672 -9.027 1.00 10.28 H new ATOM 973 N THR A 66 16.643 9.257 -1.942 1.00 6.67 N ATOM 974 CA THR A 66 17.701 9.326 -0.955 1.00 6.47 C ATOM 975 C THR A 66 18.465 8.019 -0.951 1.00 6.60 C ATOM 976 O THR A 66 19.106 7.656 0.037 1.00 6.62 O ATOM 977 CB THR A 66 17.121 9.597 0.443 1.00 6.64 C ATOM 978 OG1 THR A 66 16.032 8.695 0.694 1.00 7.18 O ATOM 979 CG2 THR A 66 16.633 11.038 0.556 1.00 6.82 C ATOM 0 H THR A 66 15.831 8.716 -1.646 1.00 6.67 H new ATOM 0 HA THR A 66 18.373 10.145 -1.212 1.00 6.47 H new ATOM 0 HB THR A 66 17.906 9.440 1.183 1.00 6.64 H new ATOM 0 HG1 THR A 66 15.664 8.867 1.586 1.00 7.18 H new ATOM 0 HG21 THR A 66 16.227 11.207 1.553 1.00 6.82 H new ATOM 0 HG22 THR A 66 17.466 11.719 0.383 1.00 6.82 H new ATOM 0 HG23 THR A 66 15.857 11.219 -0.188 1.00 6.82 H new ATOM 987 N GLN A 67 18.368 7.313 -2.080 1.00 6.89 N ATOM 988 CA GLN A 67 18.947 5.988 -2.244 1.00 7.37 C ATOM 989 C GLN A 67 18.241 5.000 -1.314 1.00 7.24 C ATOM 990 O GLN A 67 18.732 3.901 -1.069 1.00 7.66 O ATOM 991 CB GLN A 67 20.455 6.027 -1.961 1.00 8.01 C ATOM 992 CG GLN A 67 21.215 4.785 -2.401 1.00 8.35 C ATOM 993 CD GLN A 67 22.665 4.802 -1.959 1.00 9.02 C ATOM 994 OE1 GLN A 67 23.541 5.312 -2.658 1.00 9.58 O ATOM 995 NE2 GLN A 67 22.924 4.243 -0.789 1.00 9.24 N ATOM 0 H GLN A 67 17.881 7.652 -2.909 1.00 6.89 H new ATOM 0 HA GLN A 67 18.807 5.658 -3.273 1.00 7.37 H new ATOM 0 HB2 GLN A 67 20.883 6.895 -2.462 1.00 8.01 H new ATOM 0 HB3 GLN A 67 20.607 6.170 -0.891 1.00 8.01 H new ATOM 0 HG2 GLN A 67 20.725 3.901 -1.994 1.00 8.35 H new ATOM 0 HG3 GLN A 67 21.171 4.702 -3.487 1.00 8.35 H new ATOM 0 HE21 GLN A 67 22.168 3.832 -0.242 1.00 9.24 H new ATOM 0 HE22 GLN A 67 23.880 4.223 -0.434 1.00 9.24 H new