USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 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 52 CYS SG : rot 144:sc= -1.55 USER MOD Single : A 53 GLN : amide:sc= -0.532 K(o=-0.53,f=-1.6!) USER MOD Single : A 55 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.094) USER MOD Single : A 59 MET CE :methyl 152:sc= -0.421 (180deg=-1.83!) USER MOD Single : A 60 ASN : amide:sc= -4.28! C(o=-4.3!,f=-8.8!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.0178 F(o=-2!,f=-0.018) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.79! C(o=-9.1!,f=-5.8!) USER MOD Single : A 76 THR OG1 : rot -6:sc= 0.729 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -138:sc= -3.62! (180deg=-9.48!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 556 N CYS A 52 -3.442 2.025 6.685 1.00 0.45 N ATOM 557 CA CYS A 52 -4.625 1.926 7.540 1.00 0.49 C ATOM 558 C CYS A 52 -4.545 2.848 8.760 1.00 0.56 C ATOM 559 O CYS A 52 -5.554 3.421 9.169 1.00 0.60 O ATOM 560 CB CYS A 52 -4.829 0.479 7.994 1.00 0.53 C ATOM 561 SG CYS A 52 -5.439 -0.621 6.694 1.00 0.50 S ATOM 0 HA CYS A 52 -5.478 2.249 6.943 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.883 0.090 8.370 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.533 0.466 8.826 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.905 -1.798 6.835 1.00 0.50 H new ATOM 567 N GLN A 53 -3.355 2.987 9.343 1.00 0.58 N ATOM 568 CA GLN A 53 -3.181 3.839 10.522 1.00 0.67 C ATOM 569 C GLN A 53 -3.131 5.323 10.148 1.00 0.67 C ATOM 570 O GLN A 53 -3.517 6.181 10.941 1.00 0.74 O ATOM 571 CB GLN A 53 -1.923 3.440 11.308 1.00 0.72 C ATOM 572 CG GLN A 53 -0.621 3.569 10.527 1.00 0.73 C ATOM 573 CD GLN A 53 0.099 4.881 10.782 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.010 5.454 11.868 1.00 0.81 O ATOM 575 NE2 GLN A 53 0.813 5.367 9.775 1.00 0.82 N ATOM 0 H GLN A 53 -2.503 2.526 9.023 1.00 0.58 H new ATOM 0 HA GLN A 53 -4.051 3.687 11.160 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -1.858 4.059 12.203 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -2.031 2.408 11.642 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.038 2.742 10.792 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.833 3.479 9.462 1.00 0.73 H new ATOM 0 HE21 GLN A 53 0.860 4.860 8.891 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.315 6.248 9.884 1.00 0.82 H new ATOM 584 N ARG A 54 -2.656 5.619 8.940 1.00 0.62 N ATOM 585 CA ARG A 54 -2.549 7.000 8.475 1.00 0.64 C ATOM 586 C ARG A 54 -3.829 7.448 7.762 1.00 0.64 C ATOM 587 O ARG A 54 -3.918 8.578 7.279 1.00 0.75 O ATOM 588 CB ARG A 54 -1.343 7.140 7.536 1.00 0.61 C ATOM 589 CG ARG A 54 -0.910 8.578 7.279 1.00 0.70 C ATOM 590 CD ARG A 54 -0.327 9.228 8.525 1.00 0.87 C ATOM 591 NE ARG A 54 0.928 8.601 8.936 1.00 0.98 N ATOM 592 CZ ARG A 54 1.573 8.900 10.062 1.00 1.21 C ATOM 593 NH1 ARG A 54 1.088 9.817 10.890 1.00 1.36 N ATOM 594 NH2 ARG A 54 2.710 8.284 10.360 1.00 1.36 N ATOM 0 H ARG A 54 -2.339 4.922 8.266 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.408 7.643 9.344 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.502 6.590 7.959 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.584 6.670 6.583 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.169 8.596 6.480 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.766 9.158 6.934 1.00 0.70 H new ATOM 0 HD2 ARG A 54 -0.157 10.288 8.335 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -1.049 9.162 9.339 1.00 0.87 H new ATOM 0 HE ARG A 54 1.334 7.893 8.324 1.00 0.98 H new ATOM 0 HH11 ARG A 54 0.217 10.297 10.665 1.00 1.36 H new ATOM 0 HH12 ARG A 54 1.587 10.042 11.751 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.090 7.581 9.726 1.00 1.36 H new ATOM 0 HH22 ARG A 54 3.204 8.514 11.223 1.00 1.36 H new ATOM 608 N GLN A 55 -4.825 6.569 7.710 1.00 0.59 N ATOM 609 CA GLN A 55 -6.079 6.893 7.041 1.00 0.62 C ATOM 610 C GLN A 55 -7.289 6.640 7.938 1.00 0.68 C ATOM 611 O GLN A 55 -8.388 7.111 7.638 1.00 0.71 O ATOM 612 CB GLN A 55 -6.213 6.068 5.755 1.00 0.57 C ATOM 613 CG GLN A 55 -7.065 6.724 4.680 1.00 0.63 C ATOM 614 CD GLN A 55 -6.425 7.973 4.106 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.624 7.900 3.175 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.781 9.128 4.655 1.00 0.76 N ATOM 0 H GLN A 55 -4.789 5.635 8.119 1.00 0.59 H new ATOM 0 HA GLN A 55 -6.057 7.956 6.802 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.218 5.882 5.351 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.644 5.098 6.002 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.242 6.009 3.876 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -8.038 6.979 5.099 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.449 9.142 5.426 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.387 10.002 4.306 1.00 0.76 H new ATOM 625 N GLY A 56 -7.094 5.916 9.044 1.00 0.71 N ATOM 626 CA GLY A 56 -8.219 5.616 9.916 1.00 0.78 C ATOM 627 C GLY A 56 -9.264 4.713 9.290 1.00 0.77 C ATOM 628 O GLY A 56 -10.434 5.075 9.217 1.00 0.82 O ATOM 0 H GLY A 56 -6.195 5.540 9.345 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.845 5.145 10.825 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.694 6.551 10.214 1.00 0.78 H new ATOM 632 N VAL A 57 -8.848 3.530 8.854 1.00 0.73 N ATOM 633 CA VAL A 57 -9.752 2.581 8.212 1.00 0.74 C ATOM 634 C VAL A 57 -9.311 1.145 8.491 1.00 0.73 C ATOM 635 O VAL A 57 -8.187 0.774 8.175 1.00 0.68 O ATOM 636 CB VAL A 57 -9.759 2.792 6.688 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.604 1.732 6.018 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.284 4.177 6.358 1.00 0.71 C ATOM 0 H VAL A 57 -7.885 3.203 8.934 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.749 2.749 8.618 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.739 2.707 6.314 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.601 1.892 4.940 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.195 0.746 6.240 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.626 1.792 6.391 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.285 4.318 5.277 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.300 4.281 6.739 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.644 4.928 6.821 1.00 0.71 H new ATOM 648 N PRO A 58 -10.201 0.316 9.062 1.00 0.80 N ATOM 649 CA PRO A 58 -9.870 -1.081 9.370 1.00 0.82 C ATOM 650 C PRO A 58 -9.201 -1.857 8.233 1.00 0.76 C ATOM 651 O PRO A 58 -9.592 -1.746 7.072 1.00 0.73 O ATOM 652 CB PRO A 58 -11.218 -1.674 9.780 1.00 0.91 C ATOM 653 CG PRO A 58 -12.209 -0.811 9.070 1.00 0.90 C ATOM 654 CD PRO A 58 -11.633 0.561 9.276 1.00 0.87 C ATOM 0 HA PRO A 58 -9.109 -1.145 10.147 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.306 -2.718 9.478 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.359 -1.642 10.860 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.288 -1.066 8.013 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.208 -0.902 9.496 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -12.035 1.285 8.567 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.838 0.946 10.275 1.00 0.87 H new ATOM 662 N MET A 59 -8.190 -2.644 8.597 1.00 0.76 N ATOM 663 CA MET A 59 -7.416 -3.455 7.658 1.00 0.72 C ATOM 664 C MET A 59 -8.256 -4.109 6.558 1.00 0.73 C ATOM 665 O MET A 59 -7.799 -4.275 5.421 1.00 0.69 O ATOM 666 CB MET A 59 -6.666 -4.545 8.433 1.00 0.77 C ATOM 667 CG MET A 59 -5.589 -5.285 7.645 1.00 0.74 C ATOM 668 SD MET A 59 -4.127 -4.266 7.360 1.00 0.66 S ATOM 669 CE MET A 59 -3.768 -3.733 9.054 1.00 0.73 C ATOM 0 H MET A 59 -7.881 -2.738 9.565 1.00 0.76 H new ATOM 0 HA MET A 59 -6.728 -2.774 7.157 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.204 -4.091 9.309 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.391 -5.273 8.796 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.301 -6.186 8.186 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.998 -5.605 6.687 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.700 -3.541 9.156 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.324 -2.821 9.274 1.00 0.73 H new ATOM 0 HE3 MET A 59 -4.064 -4.516 9.752 1.00 0.73 H new ATOM 679 N ASN A 60 -9.485 -4.483 6.903 1.00 0.80 N ATOM 680 CA ASN A 60 -10.391 -5.138 5.966 1.00 0.84 C ATOM 681 C ASN A 60 -11.092 -4.159 5.037 1.00 0.82 C ATOM 682 O ASN A 60 -11.006 -4.278 3.817 1.00 0.80 O ATOM 683 CB ASN A 60 -11.448 -5.941 6.729 1.00 0.93 C ATOM 684 CG ASN A 60 -12.313 -5.068 7.625 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.830 -4.475 8.588 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.601 -4.982 7.301 1.00 1.01 N ATOM 0 H ASN A 60 -9.878 -4.342 7.833 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.777 -5.797 5.352 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -12.084 -6.466 6.016 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.954 -6.700 7.335 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.230 -4.407 7.861 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.959 -5.492 6.493 1.00 1.01 H new ATOM 693 N SER A 61 -11.792 -3.201 5.635 1.00 0.84 N ATOM 694 CA SER A 61 -12.547 -2.187 4.913 1.00 0.84 C ATOM 695 C SER A 61 -12.119 -1.965 3.464 1.00 0.80 C ATOM 696 O SER A 61 -12.967 -1.828 2.588 1.00 0.85 O ATOM 697 CB SER A 61 -12.488 -0.860 5.680 1.00 0.83 C ATOM 698 OG SER A 61 -13.342 0.124 5.111 1.00 0.85 O ATOM 0 H SER A 61 -11.851 -3.107 6.649 1.00 0.84 H new ATOM 0 HA SER A 61 -13.566 -2.569 4.856 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.772 -1.029 6.719 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.463 -0.490 5.686 1.00 0.83 H new ATOM 0 HG SER A 61 -13.528 0.819 5.776 1.00 0.85 H new ATOM 704 N LEU A 62 -10.818 -1.940 3.200 1.00 0.73 N ATOM 705 CA LEU A 62 -10.345 -1.708 1.839 1.00 0.70 C ATOM 706 C LEU A 62 -9.952 -2.976 1.081 1.00 0.72 C ATOM 707 O LEU A 62 -10.357 -4.082 1.432 1.00 0.77 O ATOM 708 CB LEU A 62 -9.148 -0.759 1.863 1.00 0.62 C ATOM 709 CG LEU A 62 -9.225 0.442 2.804 1.00 0.61 C ATOM 710 CD1 LEU A 62 -7.961 1.263 2.642 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.458 1.279 2.504 1.00 0.67 C ATOM 0 H LEU A 62 -10.083 -2.075 3.895 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.191 -1.275 1.305 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.263 -1.338 2.127 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -8.994 -0.385 0.851 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.307 0.099 3.835 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.000 2.125 3.307 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.095 0.650 2.892 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -7.879 1.604 1.610 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.495 2.129 3.185 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.412 1.639 1.476 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.352 0.670 2.636 1.00 0.67 H new ATOM 723 N ARG A 63 -9.162 -2.781 0.028 1.00 0.69 N ATOM 724 CA ARG A 63 -8.653 -3.855 -0.824 1.00 0.72 C ATOM 725 C ARG A 63 -7.630 -3.210 -1.757 1.00 0.69 C ATOM 726 O ARG A 63 -7.900 -2.151 -2.329 1.00 0.70 O ATOM 727 CB ARG A 63 -9.778 -4.483 -1.651 1.00 0.82 C ATOM 728 CG ARG A 63 -9.290 -5.489 -2.683 1.00 0.86 C ATOM 729 CD ARG A 63 -10.377 -5.856 -3.689 1.00 0.95 C ATOM 730 NE ARG A 63 -11.370 -6.791 -3.158 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.402 -7.256 -3.860 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.579 -6.866 -5.117 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.250 -8.118 -3.313 1.00 1.14 N ATOM 0 H ARG A 63 -8.851 -1.854 -0.263 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.214 -4.649 -0.220 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.479 -4.977 -0.978 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.328 -3.692 -2.160 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.432 -5.076 -3.213 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -8.948 -6.391 -2.175 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -10.883 -4.947 -4.014 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -9.911 -6.295 -4.572 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.266 -7.105 -2.193 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -11.925 -6.211 -5.545 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.369 -7.222 -5.655 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.113 -8.427 -2.351 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.039 -8.471 -3.855 1.00 1.14 H new ATOM 747 N PHE A 64 -6.466 -3.835 -1.907 1.00 0.66 N ATOM 748 CA PHE A 64 -5.411 -3.284 -2.758 1.00 0.64 C ATOM 749 C PHE A 64 -5.157 -4.158 -3.978 1.00 0.72 C ATOM 750 O PHE A 64 -5.196 -5.383 -3.886 1.00 0.75 O ATOM 751 CB PHE A 64 -4.119 -3.131 -1.950 1.00 0.56 C ATOM 752 CG PHE A 64 -4.297 -2.384 -0.659 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.059 -2.921 0.376 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.724 -1.132 -0.481 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.254 -2.222 1.566 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.912 -0.425 0.705 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.680 -0.972 1.729 1.00 0.42 C ATOM 0 H PHE A 64 -6.228 -4.718 -1.455 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.743 -2.308 -3.111 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.717 -4.121 -1.734 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.379 -2.613 -2.560 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.507 -3.896 0.254 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.126 -0.701 -1.270 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.850 -2.653 2.357 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.461 0.548 0.830 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.828 -0.424 2.648 1.00 0.42 H new ATOM 767 N LEU A 65 -4.886 -3.527 -5.116 1.00 0.75 N ATOM 768 CA LEU A 65 -4.648 -4.263 -6.354 1.00 0.83 C ATOM 769 C LEU A 65 -3.379 -3.845 -7.093 1.00 0.84 C ATOM 770 O LEU A 65 -2.844 -2.754 -6.878 1.00 0.80 O ATOM 771 CB LEU A 65 -5.836 -4.088 -7.301 1.00 0.92 C ATOM 772 CG LEU A 65 -7.248 -4.265 -6.742 1.00 0.93 C ATOM 773 CD1 LEU A 65 -8.248 -4.015 -7.859 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.420 -5.662 -6.164 1.00 0.94 C ATOM 0 H LEU A 65 -4.826 -2.513 -5.207 1.00 0.75 H new ATOM 0 HA LEU A 65 -4.521 -5.304 -6.056 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -5.773 -3.088 -7.731 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -5.713 -4.796 -8.121 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.419 -3.551 -5.936 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.261 -4.138 -7.475 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -8.124 -3.001 -8.238 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.077 -4.727 -8.666 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.431 -5.771 -5.770 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.253 -6.402 -6.946 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -6.699 -5.815 -5.361 1.00 0.94 H new ATOM 786 N PHE A 66 -2.917 -4.729 -7.972 1.00 0.91 N ATOM 787 CA PHE A 66 -1.733 -4.487 -8.790 1.00 0.94 C ATOM 788 C PHE A 66 -1.889 -5.267 -10.095 1.00 1.04 C ATOM 789 O PHE A 66 -2.425 -6.377 -10.099 1.00 1.07 O ATOM 790 CB PHE A 66 -0.468 -4.934 -8.057 1.00 0.89 C ATOM 791 CG PHE A 66 0.786 -4.724 -8.849 1.00 0.93 C ATOM 792 CD1 PHE A 66 1.111 -3.464 -9.334 1.00 0.94 C ATOM 793 CD2 PHE A 66 1.636 -5.789 -9.129 1.00 0.97 C ATOM 794 CE1 PHE A 66 2.263 -3.265 -10.094 1.00 0.99 C ATOM 795 CE2 PHE A 66 2.792 -5.602 -9.889 1.00 1.02 C ATOM 796 CZ PHE A 66 3.104 -4.337 -10.372 1.00 1.03 C ATOM 0 H PHE A 66 -3.354 -5.636 -8.138 1.00 0.91 H new ATOM 0 HA PHE A 66 -1.638 -3.421 -8.995 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -0.390 -4.388 -7.117 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -0.557 -5.991 -7.806 1.00 0.89 H new ATOM 0 HD1 PHE A 66 0.463 -2.627 -9.120 1.00 0.94 H new ATOM 0 HD2 PHE A 66 1.399 -6.773 -8.754 1.00 0.97 H new ATOM 0 HE1 PHE A 66 2.502 -2.280 -10.466 1.00 0.99 H new ATOM 0 HE2 PHE A 66 3.442 -6.438 -10.101 1.00 1.02 H new ATOM 0 HZ PHE A 66 3.997 -4.187 -10.961 1.00 1.03 H new ATOM 806 N GLU A 67 -1.424 -4.687 -11.199 1.00 1.10 N ATOM 807 CA GLU A 67 -1.544 -5.329 -12.505 1.00 1.20 C ATOM 808 C GLU A 67 -2.983 -5.802 -12.683 1.00 1.24 C ATOM 809 O GLU A 67 -3.249 -6.797 -13.360 1.00 1.30 O ATOM 810 CB GLU A 67 -0.596 -6.527 -12.616 1.00 1.22 C ATOM 811 CG GLU A 67 0.882 -6.178 -12.758 1.00 1.21 C ATOM 812 CD GLU A 67 1.767 -7.415 -12.904 1.00 1.25 C ATOM 813 OE1 GLU A 67 1.786 -8.252 -11.975 1.00 1.21 O ATOM 814 OE2 GLU A 67 2.445 -7.551 -13.949 1.00 1.32 O ATOM 0 H GLU A 67 -0.963 -3.777 -11.215 1.00 1.10 H new ATOM 0 HA GLU A 67 -1.277 -4.611 -13.281 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -0.721 -7.152 -11.732 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -0.895 -7.127 -13.475 1.00 1.22 H new ATOM 0 HG2 GLU A 67 1.018 -5.534 -13.627 1.00 1.21 H new ATOM 0 HG3 GLU A 67 1.202 -5.608 -11.886 1.00 1.21 H new ATOM 821 N GLY A 68 -3.911 -5.084 -12.061 1.00 1.20 N ATOM 822 CA GLY A 68 -5.306 -5.453 -12.156 1.00 1.24 C ATOM 823 C GLY A 68 -5.690 -6.486 -11.116 1.00 1.20 C ATOM 824 O GLY A 68 -6.723 -6.353 -10.460 1.00 1.18 O ATOM 0 H GLY A 68 -3.721 -4.257 -11.495 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -5.926 -4.565 -12.031 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -5.510 -5.847 -13.152 1.00 1.24 H new ATOM 828 N GLN A 69 -4.859 -7.514 -10.951 1.00 1.20 N ATOM 829 CA GLN A 69 -5.151 -8.565 -9.980 1.00 1.17 C ATOM 830 C GLN A 69 -4.864 -8.186 -8.530 1.00 1.07 C ATOM 831 O GLN A 69 -3.957 -7.403 -8.239 1.00 1.01 O ATOM 832 CB GLN A 69 -4.406 -9.853 -10.348 1.00 1.22 C ATOM 833 CG GLN A 69 -4.932 -10.510 -11.619 1.00 1.32 C ATOM 834 CD GLN A 69 -4.482 -11.951 -11.777 1.00 1.37 C ATOM 835 OE1 GLN A 69 -3.288 -12.241 -11.820 1.00 1.36 O ATOM 836 NE2 GLN A 69 -5.446 -12.863 -11.868 1.00 1.43 N ATOM 0 H GLN A 69 -3.990 -7.641 -11.470 1.00 1.20 H new ATOM 0 HA GLN A 69 -6.228 -8.722 -10.036 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -3.347 -9.629 -10.474 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -4.486 -10.560 -9.522 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -6.021 -10.475 -11.615 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -4.598 -9.935 -12.483 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -6.424 -12.577 -11.827 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -5.207 -13.848 -11.978 1.00 1.43 H new ATOM 845 N ARG A 70 -5.654 -8.763 -7.630 1.00 1.06 N ATOM 846 CA ARG A 70 -5.551 -8.513 -6.199 1.00 0.98 C ATOM 847 C ARG A 70 -4.147 -8.710 -5.639 1.00 0.93 C ATOM 848 O ARG A 70 -3.268 -9.252 -6.309 1.00 0.97 O ATOM 849 CB ARG A 70 -6.539 -9.412 -5.457 1.00 1.01 C ATOM 850 CG ARG A 70 -6.736 -9.061 -4.006 1.00 0.94 C ATOM 851 CD ARG A 70 -8.035 -9.643 -3.501 1.00 0.99 C ATOM 852 NE ARG A 70 -8.410 -9.082 -2.208 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.612 -9.212 -1.657 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.562 -9.889 -2.292 1.00 1.06 N ATOM 855 NH2 ARG A 70 -9.869 -8.660 -0.477 1.00 0.94 N ATOM 0 H ARG A 70 -6.391 -9.424 -7.878 1.00 1.06 H new ATOM 0 HA ARG A 70 -5.792 -7.461 -6.046 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.503 -9.366 -5.963 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -6.193 -10.443 -5.524 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -5.904 -9.444 -3.415 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.742 -7.978 -3.884 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -8.826 -9.450 -4.225 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -7.940 -10.725 -3.414 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.704 -8.556 -1.693 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.368 -10.308 -3.201 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.485 -9.990 -1.870 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.143 -8.134 0.009 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.793 -8.762 -0.057 1.00 0.94 H new ATOM 869 N ILE A 71 -3.943 -8.260 -4.404 1.00 0.85 N ATOM 870 CA ILE A 71 -2.648 -8.374 -3.744 1.00 0.81 C ATOM 871 C ILE A 71 -2.703 -9.239 -2.488 1.00 0.81 C ATOM 872 O ILE A 71 -3.504 -8.996 -1.580 1.00 0.79 O ATOM 873 CB ILE A 71 -2.084 -6.988 -3.362 1.00 0.73 C ATOM 874 CG1 ILE A 71 -1.656 -6.240 -4.626 1.00 0.75 C ATOM 875 CG2 ILE A 71 -0.914 -7.142 -2.404 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.078 -4.862 -4.363 1.00 0.68 C ATOM 0 H ILE A 71 -4.663 -7.811 -3.838 1.00 0.85 H new ATOM 0 HA ILE A 71 -1.991 -8.854 -4.470 1.00 0.81 H new ATOM 0 HB ILE A 71 -2.860 -6.410 -2.860 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -0.915 -6.838 -5.156 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.518 -6.141 -5.286 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.526 -6.158 -2.143 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.248 -7.652 -1.500 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.128 -7.727 -2.881 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -0.799 -4.398 -5.309 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -1.823 -4.245 -3.861 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.196 -4.952 -3.729 1.00 0.68 H new ATOM 888 N ALA A 72 -1.833 -10.247 -2.455 1.00 0.85 N ATOM 889 CA ALA A 72 -1.743 -11.172 -1.331 1.00 0.88 C ATOM 890 C ALA A 72 -1.260 -10.428 -0.101 1.00 0.82 C ATOM 891 O ALA A 72 -0.543 -9.434 -0.206 1.00 0.77 O ATOM 892 CB ALA A 72 -0.785 -12.320 -1.659 1.00 0.95 C ATOM 0 H ALA A 72 -1.172 -10.444 -3.207 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.730 -11.591 -1.137 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.729 -13.001 -0.810 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -1.149 -12.859 -2.533 1.00 0.95 H new ATOM 0 HB3 ALA A 72 0.207 -11.918 -1.868 1.00 0.95 H new ATOM 898 N ASP A 73 -1.651 -10.921 1.066 1.00 0.85 N ATOM 899 CA ASP A 73 -1.268 -10.305 2.322 1.00 0.81 C ATOM 900 C ASP A 73 0.204 -10.570 2.651 1.00 0.84 C ATOM 901 O ASP A 73 0.823 -9.830 3.417 1.00 0.81 O ATOM 902 CB ASP A 73 -2.164 -10.840 3.435 1.00 0.86 C ATOM 903 CG ASP A 73 -2.249 -9.899 4.608 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.659 -8.736 4.402 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.911 -10.324 5.734 1.00 0.88 O ATOM 0 H ASP A 73 -2.236 -11.750 1.166 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.393 -9.226 2.233 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -3.165 -11.014 3.040 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.783 -11.804 3.773 1.00 0.86 H new ATOM 910 N ASN A 74 0.756 -11.627 2.062 1.00 0.90 N ATOM 911 CA ASN A 74 2.153 -12.005 2.275 1.00 0.94 C ATOM 912 C ASN A 74 3.005 -11.620 1.077 1.00 0.92 C ATOM 913 O ASN A 74 4.215 -11.837 1.068 1.00 0.95 O ATOM 914 CB ASN A 74 2.262 -13.510 2.515 1.00 1.03 C ATOM 915 CG ASN A 74 1.692 -13.927 3.854 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.416 -12.949 4.710 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 1.509 -15.116 4.120 1.00 1.02 N flip ATOM 0 H ASN A 74 0.251 -12.244 1.426 1.00 0.90 H new ATOM 0 HA ASN A 74 2.518 -11.471 3.152 1.00 0.94 H new ATOM 0 HB2 ASN A 74 1.738 -14.040 1.720 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.309 -13.808 2.461 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.736 -15.833 3.431 1.00 1.02 H new ATOM 0 HD22 ASN A 74 1.131 -15.383 5.029 1.00 1.02 H new ATOM 924 N HIS A 75 2.357 -11.048 0.067 1.00 0.88 N ATOM 925 CA HIS A 75 3.029 -10.616 -1.154 1.00 0.87 C ATOM 926 C HIS A 75 4.216 -9.695 -0.857 1.00 0.84 C ATOM 927 O HIS A 75 4.393 -9.239 0.273 1.00 0.82 O ATOM 928 CB HIS A 75 2.034 -9.880 -2.059 1.00 0.83 C ATOM 929 CG HIS A 75 1.914 -10.465 -3.431 1.00 0.89 C ATOM 930 ND1 HIS A 75 0.837 -10.908 -4.121 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 3.002 -10.653 -4.258 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 1.288 -11.355 -5.337 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 2.598 -11.190 -5.396 1.00 0.99 N flip ATOM 0 H HIS A 75 1.352 -10.871 0.072 1.00 0.88 H new ATOM 0 HA HIS A 75 3.409 -11.507 -1.654 1.00 0.87 H new ATOM 0 HB2 HIS A 75 1.053 -9.887 -1.585 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.339 -8.837 -2.145 1.00 0.83 H new ATOM 0 HD2 HIS A 75 4.023 -10.401 -4.014 1.00 0.93 H new ATOM 0 HE1 HIS A 75 0.672 -11.774 -6.119 1.00 1.00 H new ATOM 0 HE2 HIS A 75 3.195 -11.435 -6.185 1.00 0.99 H new ATOM 941 N THR A 76 5.016 -9.430 -1.887 1.00 0.86 N ATOM 942 CA THR A 76 6.188 -8.565 -1.793 1.00 0.86 C ATOM 943 C THR A 76 6.767 -8.523 -3.193 1.00 0.90 C ATOM 944 O THR A 76 6.687 -9.514 -3.911 1.00 0.95 O ATOM 945 CB THR A 76 7.261 -9.138 -0.837 1.00 0.91 C ATOM 946 OG1 THR A 76 6.757 -9.151 0.504 1.00 0.89 O ATOM 947 CG2 THR A 76 8.529 -8.295 -0.878 1.00 0.92 C ATOM 0 H THR A 76 4.867 -9.814 -2.820 1.00 0.86 H new ATOM 0 HA THR A 76 5.903 -7.587 -1.406 1.00 0.86 H new ATOM 0 HB THR A 76 7.497 -10.152 -1.160 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.884 -8.706 0.530 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.269 -8.717 -0.198 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.930 -8.289 -1.892 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.297 -7.274 -0.574 1.00 0.92 H new ATOM 955 N PRO A 77 7.345 -7.378 -3.607 1.00 0.88 N ATOM 956 CA PRO A 77 7.933 -7.255 -4.946 1.00 0.94 C ATOM 957 C PRO A 77 8.799 -8.466 -5.273 1.00 1.02 C ATOM 958 O PRO A 77 9.198 -8.679 -6.420 1.00 1.08 O ATOM 959 CB PRO A 77 8.737 -5.966 -4.846 1.00 0.93 C ATOM 960 CG PRO A 77 7.879 -5.135 -3.965 1.00 0.84 C ATOM 961 CD PRO A 77 7.471 -6.107 -2.870 1.00 0.83 C ATOM 0 HA PRO A 77 7.199 -7.222 -5.751 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.724 -6.133 -4.415 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.890 -5.504 -5.821 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.422 -4.279 -3.563 1.00 0.84 H new ATOM 0 HG3 PRO A 77 7.014 -4.742 -4.499 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.220 -6.168 -2.081 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.533 -5.816 -2.398 1.00 0.83 H new ATOM 969 N LYS A 78 9.084 -9.250 -4.237 1.00 1.03 N ATOM 970 CA LYS A 78 9.866 -10.470 -4.356 1.00 1.11 C ATOM 971 C LYS A 78 9.084 -11.398 -5.280 1.00 1.14 C ATOM 972 O LYS A 78 9.643 -12.304 -5.899 1.00 1.21 O ATOM 973 CB LYS A 78 10.027 -11.111 -2.973 1.00 1.12 C ATOM 974 CG LYS A 78 10.766 -12.442 -2.956 1.00 1.20 C ATOM 975 CD LYS A 78 10.770 -13.041 -1.553 1.00 1.22 C ATOM 976 CE LYS A 78 11.404 -14.423 -1.533 1.00 1.31 C ATOM 977 NZ LYS A 78 11.326 -15.053 -0.183 1.00 1.33 N ATOM 0 H LYS A 78 8.775 -9.052 -3.285 1.00 1.03 H new ATOM 0 HA LYS A 78 10.861 -10.273 -4.754 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.556 -10.412 -2.326 1.00 1.12 H new ATOM 0 HB3 LYS A 78 9.037 -11.258 -2.541 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.292 -13.135 -3.651 1.00 1.20 H new ATOM 0 HG3 LYS A 78 11.791 -12.299 -3.298 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.314 -12.381 -0.877 1.00 1.22 H new ATOM 0 HD3 LYS A 78 9.747 -13.104 -1.182 1.00 1.22 H new ATOM 0 HE2 LYS A 78 10.904 -15.062 -2.261 1.00 1.31 H new ATOM 0 HE3 LYS A 78 12.448 -14.348 -1.838 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 11.769 -15.993 -0.213 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.825 -14.457 0.508 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.329 -15.149 0.098 1.00 1.33 H new ATOM 991 N GLU A 79 7.781 -11.147 -5.371 1.00 1.09 N ATOM 992 CA GLU A 79 6.887 -11.941 -6.198 1.00 1.13 C ATOM 993 C GLU A 79 6.281 -11.122 -7.334 1.00 1.12 C ATOM 994 O GLU A 79 6.026 -11.649 -8.417 1.00 1.18 O ATOM 995 CB GLU A 79 5.757 -12.509 -5.337 1.00 1.10 C ATOM 996 CG GLU A 79 6.225 -13.217 -4.081 1.00 1.12 C ATOM 997 CD GLU A 79 7.114 -14.404 -4.382 1.00 1.20 C ATOM 998 OE1 GLU A 79 6.675 -15.301 -5.133 1.00 1.25 O ATOM 999 OE2 GLU A 79 8.250 -14.443 -3.865 1.00 1.23 O ATOM 0 H GLU A 79 7.318 -10.387 -4.872 1.00 1.09 H new ATOM 0 HA GLU A 79 7.476 -12.746 -6.636 1.00 1.13 H new ATOM 0 HB2 GLU A 79 5.088 -11.696 -5.054 1.00 1.10 H new ATOM 0 HB3 GLU A 79 5.174 -13.207 -5.938 1.00 1.10 H new ATOM 0 HG2 GLU A 79 6.767 -12.512 -3.451 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.358 -13.552 -3.512 1.00 1.12 H new ATOM 1006 N LEU A 80 6.053 -9.832 -7.086 1.00 1.06 N ATOM 1007 CA LEU A 80 5.453 -8.941 -8.080 1.00 1.05 C ATOM 1008 C LEU A 80 6.446 -8.251 -9.000 1.00 1.10 C ATOM 1009 O LEU A 80 6.052 -7.653 -10.003 1.00 1.12 O ATOM 1010 CB LEU A 80 4.605 -7.879 -7.383 1.00 0.97 C ATOM 1011 CG LEU A 80 3.329 -8.397 -6.730 1.00 0.94 C ATOM 1012 CD1 LEU A 80 2.623 -7.282 -5.978 1.00 0.85 C ATOM 1013 CD2 LEU A 80 2.432 -8.972 -7.808 1.00 1.00 C ATOM 0 H LEU A 80 6.276 -9.379 -6.200 1.00 1.06 H new ATOM 0 HA LEU A 80 4.845 -9.587 -8.714 1.00 1.05 H new ATOM 0 HB2 LEU A 80 5.214 -7.393 -6.620 1.00 0.97 H new ATOM 0 HB3 LEU A 80 4.337 -7.114 -8.112 1.00 0.97 H new ATOM 0 HG LEU A 80 3.575 -9.175 -6.008 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.714 -7.671 -5.519 1.00 0.85 H new ATOM 0 HD12 LEU A 80 3.283 -6.891 -5.203 1.00 0.85 H new ATOM 0 HD13 LEU A 80 2.365 -6.482 -6.672 1.00 0.85 H new ATOM 0 HD21 LEU A 80 1.514 -9.347 -7.356 1.00 1.00 H new ATOM 0 HD22 LEU A 80 2.188 -8.194 -8.532 1.00 1.00 H new ATOM 0 HD23 LEU A 80 2.948 -9.789 -8.313 1.00 1.00 H new ATOM 1025 N GLY A 81 7.727 -8.328 -8.657 1.00 1.11 N ATOM 1026 CA GLY A 81 8.743 -7.696 -9.477 1.00 1.16 C ATOM 1027 C GLY A 81 8.406 -6.245 -9.763 1.00 1.13 C ATOM 1028 O GLY A 81 8.770 -5.699 -10.803 1.00 1.18 O ATOM 0 H GLY A 81 8.078 -8.813 -7.831 1.00 1.11 H new ATOM 0 HA2 GLY A 81 9.707 -7.754 -8.972 1.00 1.16 H new ATOM 0 HA3 GLY A 81 8.843 -8.239 -10.417 1.00 1.16 H new ATOM 1032 N MET A 82 7.699 -5.621 -8.832 1.00 1.05 N ATOM 1033 CA MET A 82 7.315 -4.231 -8.989 1.00 1.02 C ATOM 1034 C MET A 82 8.553 -3.346 -9.047 1.00 1.05 C ATOM 1035 O MET A 82 9.325 -3.291 -8.091 1.00 1.02 O ATOM 1036 CB MET A 82 6.432 -3.791 -7.818 1.00 0.93 C ATOM 1037 CG MET A 82 5.180 -4.631 -7.627 1.00 0.90 C ATOM 1038 SD MET A 82 4.049 -3.948 -6.389 1.00 0.80 S ATOM 1039 CE MET A 82 4.628 -4.753 -4.901 1.00 0.76 C ATOM 0 H MET A 82 7.382 -6.055 -7.965 1.00 1.05 H new ATOM 0 HA MET A 82 6.757 -4.131 -9.920 1.00 1.02 H new ATOM 0 HB2 MET A 82 7.021 -3.825 -6.902 1.00 0.93 H new ATOM 0 HB3 MET A 82 6.139 -2.752 -7.970 1.00 0.93 H new ATOM 0 HG2 MET A 82 4.658 -4.716 -8.580 1.00 0.90 H new ATOM 0 HG3 MET A 82 5.468 -5.640 -7.330 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.774 -5.074 -4.305 1.00 0.76 H new ATOM 0 HE2 MET A 82 5.231 -5.621 -5.168 1.00 0.76 H new ATOM 0 HE3 MET A 82 5.233 -4.055 -4.322 1.00 0.76 H new ATOM 1049 N GLU A 83 8.748 -2.661 -10.172 1.00 1.11 N ATOM 1050 CA GLU A 83 9.888 -1.762 -10.327 1.00 1.14 C ATOM 1051 C GLU A 83 9.613 -0.519 -9.484 1.00 1.08 C ATOM 1052 O GLU A 83 8.899 -0.587 -8.484 1.00 1.01 O ATOM 1053 CB GLU A 83 10.063 -1.377 -11.794 1.00 1.23 C ATOM 1054 CG GLU A 83 11.354 -1.937 -12.467 1.00 1.31 C ATOM 1055 CD GLU A 83 11.482 -1.596 -13.956 1.00 1.40 C ATOM 1056 OE1 GLU A 83 11.008 -2.398 -14.801 1.00 1.44 O ATOM 1057 OE2 GLU A 83 12.083 -0.543 -14.285 1.00 1.43 O ATOM 0 H GLU A 83 8.135 -2.711 -10.985 1.00 1.11 H new ATOM 0 HA GLU A 83 10.806 -2.250 -9.999 1.00 1.14 H new ATOM 0 HB2 GLU A 83 9.196 -1.729 -12.353 1.00 1.23 H new ATOM 0 HB3 GLU A 83 10.072 -0.290 -11.871 1.00 1.23 H new ATOM 0 HG2 GLU A 83 12.224 -1.546 -11.940 1.00 1.31 H new ATOM 0 HG3 GLU A 83 11.371 -3.021 -12.351 1.00 1.31 H new ATOM 1064 N GLU A 84 10.183 0.614 -9.875 1.00 1.12 N ATOM 1065 CA GLU A 84 9.945 1.847 -9.136 1.00 1.08 C ATOM 1066 C GLU A 84 8.819 2.565 -9.861 1.00 1.09 C ATOM 1067 O GLU A 84 8.454 2.183 -10.975 1.00 1.14 O ATOM 1068 CB GLU A 84 11.191 2.741 -9.126 1.00 1.14 C ATOM 1069 CG GLU A 84 12.500 2.046 -8.762 1.00 1.17 C ATOM 1070 CD GLU A 84 13.185 1.413 -9.966 1.00 1.25 C ATOM 1071 OE1 GLU A 84 13.509 2.150 -10.923 1.00 1.31 O ATOM 1072 OE2 GLU A 84 13.406 0.183 -9.952 1.00 1.25 O ATOM 0 H GLU A 84 10.800 0.705 -10.682 1.00 1.12 H new ATOM 0 HA GLU A 84 9.696 1.625 -8.098 1.00 1.08 H new ATOM 0 HB2 GLU A 84 11.301 3.190 -10.113 1.00 1.14 H new ATOM 0 HB3 GLU A 84 11.025 3.556 -8.422 1.00 1.14 H new ATOM 0 HG2 GLU A 84 13.175 2.769 -8.304 1.00 1.17 H new ATOM 0 HG3 GLU A 84 12.303 1.277 -8.016 1.00 1.17 H new ATOM 1079 N GLU A 85 8.261 3.593 -9.231 1.00 1.05 N ATOM 1080 CA GLU A 85 7.182 4.376 -9.834 1.00 1.07 C ATOM 1081 C GLU A 85 5.883 3.586 -9.997 1.00 1.04 C ATOM 1082 O GLU A 85 4.884 4.120 -10.480 1.00 1.06 O ATOM 1083 CB GLU A 85 7.634 4.911 -11.201 1.00 1.17 C ATOM 1084 CG GLU A 85 6.653 5.862 -11.869 1.00 1.21 C ATOM 1085 CD GLU A 85 6.485 7.152 -11.097 1.00 1.19 C ATOM 1086 OE1 GLU A 85 7.478 7.898 -10.969 1.00 1.22 O ATOM 1087 OE2 GLU A 85 5.363 7.418 -10.617 1.00 1.14 O ATOM 0 H GLU A 85 8.537 3.906 -8.300 1.00 1.05 H new ATOM 0 HA GLU A 85 6.969 5.198 -9.151 1.00 1.07 H new ATOM 0 HB2 GLU A 85 8.588 5.423 -11.078 1.00 1.17 H new ATOM 0 HB3 GLU A 85 7.810 4.066 -11.866 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.999 6.088 -12.878 1.00 1.21 H new ATOM 0 HG3 GLU A 85 5.685 5.371 -11.967 1.00 1.21 H new ATOM 1094 N ASP A 86 5.896 2.319 -9.598 1.00 1.00 N ATOM 1095 CA ASP A 86 4.707 1.480 -9.707 1.00 0.97 C ATOM 1096 C ASP A 86 3.481 2.160 -9.131 1.00 0.92 C ATOM 1097 O ASP A 86 3.567 3.241 -8.546 1.00 0.90 O ATOM 1098 CB ASP A 86 4.919 0.149 -8.987 1.00 0.93 C ATOM 1099 CG ASP A 86 5.291 -0.966 -9.933 1.00 1.00 C ATOM 1100 OD1 ASP A 86 4.503 -1.238 -10.862 1.00 1.05 O ATOM 1101 OD2 ASP A 86 6.367 -1.573 -9.750 1.00 1.01 O ATOM 0 H ASP A 86 6.710 1.852 -9.199 1.00 1.00 H new ATOM 0 HA ASP A 86 4.541 1.305 -10.770 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.704 0.265 -8.240 1.00 0.93 H new ATOM 0 HB3 ASP A 86 4.008 -0.121 -8.453 1.00 0.93 H new ATOM 1106 N VAL A 87 2.332 1.513 -9.294 1.00 0.92 N ATOM 1107 CA VAL A 87 1.078 2.049 -8.791 1.00 0.88 C ATOM 1108 C VAL A 87 0.230 0.951 -8.174 1.00 0.83 C ATOM 1109 O VAL A 87 0.272 -0.197 -8.609 1.00 0.86 O ATOM 1110 CB VAL A 87 0.262 2.718 -9.920 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.110 3.123 -9.408 1.00 0.94 C ATOM 1112 CG2 VAL A 87 1.006 3.932 -10.448 1.00 1.02 C ATOM 0 H VAL A 87 2.246 0.616 -9.771 1.00 0.92 H new ATOM 0 HA VAL A 87 1.330 2.792 -8.035 1.00 0.88 H new ATOM 0 HB VAL A 87 0.132 2.003 -10.733 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -1.675 3.593 -10.213 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -1.644 2.239 -9.059 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -0.997 3.828 -8.584 1.00 0.94 H new ATOM 0 HG21 VAL A 87 0.424 4.398 -11.243 1.00 1.02 H new ATOM 0 HG22 VAL A 87 1.154 4.648 -9.640 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.975 3.623 -10.840 1.00 1.02 H new ATOM 1122 N ILE A 88 -0.522 1.310 -7.141 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.416 0.375 -6.481 1.00 0.72 C ATOM 1124 C ILE A 88 -2.765 1.058 -6.355 1.00 0.73 C ATOM 1125 O ILE A 88 -2.844 2.246 -6.037 1.00 0.72 O ATOM 1126 CB ILE A 88 -0.936 -0.024 -5.064 1.00 0.62 C ATOM 1127 CG1 ILE A 88 0.354 -0.838 -5.146 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.001 -0.870 -4.379 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.822 -1.388 -3.805 1.00 0.56 C ATOM 0 H ILE A 88 -0.528 2.249 -6.742 1.00 0.76 H new ATOM 0 HA ILE A 88 -1.456 -0.538 -7.075 1.00 0.72 H new ATOM 0 HB ILE A 88 -0.755 0.888 -4.494 1.00 0.62 H new ATOM 0 HG12 ILE A 88 0.205 -1.668 -5.836 1.00 0.63 H new ATOM 0 HG13 ILE A 88 1.141 -0.212 -5.566 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.659 -1.148 -3.382 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -2.925 -0.297 -4.299 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.183 -1.771 -4.965 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.743 -1.954 -3.945 1.00 0.56 H new ATOM 0 HD12 ILE A 88 1.005 -0.563 -3.117 1.00 0.56 H new ATOM 0 HD13 ILE A 88 0.054 -2.042 -3.392 1.00 0.56 H new ATOM 1141 N GLU A 89 -3.825 0.303 -6.624 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.179 0.822 -6.535 1.00 0.80 C ATOM 1143 C GLU A 89 -5.832 0.269 -5.280 1.00 0.74 C ATOM 1144 O GLU A 89 -5.610 -0.886 -4.917 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.001 0.393 -7.754 1.00 0.90 C ATOM 1146 CG GLU A 89 -6.484 1.539 -8.632 1.00 0.98 C ATOM 1147 CD GLU A 89 -5.410 2.053 -9.572 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -4.960 1.266 -10.436 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.018 3.236 -9.450 1.00 1.01 O ATOM 0 H GLU A 89 -3.768 -0.675 -6.907 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.141 1.911 -6.501 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -5.399 -0.283 -8.361 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -6.867 -0.173 -7.410 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -7.342 1.206 -9.216 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -6.827 2.357 -7.998 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.622 1.096 -4.609 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.321 0.658 -3.410 1.00 0.69 C ATOM 1158 C VAL A 90 -8.800 0.865 -3.683 1.00 0.77 C ATOM 1159 O VAL A 90 -9.203 1.909 -4.197 1.00 0.82 O ATOM 1160 CB VAL A 90 -6.937 1.487 -2.160 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.514 0.840 -0.907 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.435 1.599 -2.048 1.00 0.54 C ATOM 0 H VAL A 90 -6.794 2.066 -4.872 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.059 -0.379 -3.201 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.353 2.489 -2.261 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.239 1.430 -0.033 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.600 0.796 -0.988 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.117 -0.170 -0.803 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.179 2.184 -1.165 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.001 0.603 -1.962 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.040 2.091 -2.937 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.605 -0.137 -3.359 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.033 -0.026 -3.572 1.00 0.88 C ATOM 1174 C TYR A 91 -11.764 -0.314 -2.279 1.00 0.87 C ATOM 1175 O TYR A 91 -11.401 -1.229 -1.546 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.500 -1.007 -4.644 1.00 0.96 C ATOM 1177 CG TYR A 91 -10.936 -0.741 -6.020 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -9.623 -1.086 -6.337 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -11.720 -0.145 -7.007 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.102 -0.845 -7.609 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.208 0.100 -8.283 1.00 1.13 C ATOM 1182 CZ TYR A 91 -9.900 -0.252 -8.578 1.00 1.10 C ATOM 1183 OH TYR A 91 -9.388 -0.012 -9.837 1.00 1.15 O ATOM 0 H TYR A 91 -9.296 -1.021 -2.954 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.253 0.988 -3.906 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.224 -2.017 -4.340 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.588 -0.976 -4.698 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -8.999 -1.547 -5.586 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -12.739 0.132 -6.781 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.083 -1.119 -7.839 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -11.828 0.562 -9.037 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.076 0.407 -10.396 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.782 0.492 -1.996 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.594 0.310 -0.802 1.00 0.92 C ATOM 1195 C GLN A 92 -14.170 -1.095 -0.930 1.00 0.97 C ATOM 1196 O GLN A 92 -14.628 -1.486 -2.009 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.704 1.368 -0.774 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.820 1.145 0.242 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.350 1.158 1.684 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.373 1.827 2.030 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.062 0.430 2.541 1.00 1.01 N ATOM 0 H GLN A 92 -13.064 1.279 -2.580 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.027 0.422 0.122 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.248 2.338 -0.575 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.150 1.423 -1.767 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.578 1.917 0.110 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.300 0.189 0.035 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.863 -0.108 2.210 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.807 0.410 3.528 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.124 -1.870 0.150 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.644 -3.227 0.090 1.00 1.00 C ATOM 1212 C GLU A 93 -16.159 -3.213 0.205 1.00 1.09 C ATOM 1213 O GLU A 93 -16.739 -2.425 0.956 1.00 1.10 O ATOM 1214 CB GLU A 93 -14.034 -4.101 1.188 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.183 -5.595 0.908 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.533 -6.012 -0.410 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.295 -6.202 -0.437 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.266 -6.138 -1.420 1.00 1.08 O ATOM 0 H GLU A 93 -13.742 -1.590 1.053 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.366 -3.655 -0.873 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.976 -3.860 1.292 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.510 -3.865 2.140 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.735 -6.161 1.725 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.242 -5.853 0.885 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.787 -4.109 -0.551 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.238 -4.211 -0.597 1.00 1.25 C ATOM 1227 C GLN A 94 -18.634 -5.637 -0.942 1.00 1.31 C ATOM 1228 O GLN A 94 -17.780 -6.459 -1.277 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.750 -3.284 -1.683 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.197 -3.668 -3.043 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.461 -2.630 -4.096 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -17.916 -1.522 -4.050 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.304 -2.975 -5.062 1.00 1.42 N ATOM 0 H GLN A 94 -16.304 -4.782 -1.146 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.661 -3.938 0.370 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.839 -3.317 -1.709 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.468 -2.257 -1.450 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.122 -3.829 -2.960 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.638 -4.615 -3.355 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -19.731 -3.901 -5.060 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.525 -2.314 -5.806 1.00 1.42 H new ATOM 1242 N THR A 95 -19.936 -5.908 -0.873 1.00 1.39 N ATOM 1243 CA THR A 95 -20.500 -7.219 -1.190 1.00 1.45 C ATOM 1244 C THR A 95 -21.873 -7.005 -1.820 1.00 1.54 C ATOM 1245 O THR A 95 -22.426 -5.905 -1.753 1.00 1.55 O ATOM 1246 CB THR A 95 -20.686 -8.081 0.075 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.628 -7.448 0.951 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.361 -8.255 0.807 1.00 1.39 C ATOM 0 H THR A 95 -20.634 -5.219 -0.594 1.00 1.39 H new ATOM 0 HA THR A 95 -19.815 -7.735 -1.863 1.00 1.45 H new ATOM 0 HB THR A 95 -21.055 -9.062 -0.225 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.748 -7.997 1.754 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.514 -8.866 1.696 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.643 -8.745 0.149 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.976 -7.278 1.100 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.424 -8.052 -2.428 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.735 -7.931 -3.045 1.00 1.70 C ATOM 1258 C GLY A 96 -24.821 -7.692 -2.013 1.00 1.74 C ATOM 1259 O GLY A 96 -24.534 -7.410 -0.850 1.00 1.69 O ATOM 0 H GLY A 96 -21.992 -8.973 -2.505 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.726 -7.109 -3.761 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -23.959 -8.839 -3.605 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.074 -7.803 -2.438 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.219 -7.605 -1.546 1.00 1.87 C ATOM 1265 C GLY A 97 -28.422 -8.377 -2.082 1.00 1.97 C ATOM 1266 O GLY A 97 -28.361 -8.948 -3.174 1.00 2.00 O ATOM 0 H GLY A 97 -26.328 -8.030 -3.399 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.973 -7.946 -0.540 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.458 -6.544 -1.473 1.00 1.87 H new