USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=7 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 145:sc= -2.23! USER MOD Single : A 53 GLN : amide:sc= -1.1 X(o=-1.1,f=-1.5!) USER MOD Single : A 55 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.042) USER MOD Single : A 59 MET CE :methyl 149:sc= -0.5 (180deg=-1.84!) USER MOD Single : A 60 ASN : amide:sc= -4.12! C(o=-4.1!,f=-8.9!) 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 : amide:sc= -2.04! K(o=-2!,f=-0.0029) USER MOD Single : A 75 HIS : no HD1:sc= -9.06! C(o=-9.1!,f=-5.8!) USER MOD Single : A 76 THR OG1 : rot 0:sc= 0.697 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -138:sc= -3.6! (180deg=-9.5!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.105 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.43) 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 -2.827 1.911 7.095 1.00 0.45 N ATOM 557 CA CYS A 52 -3.919 1.824 8.063 1.00 0.49 C ATOM 558 C CYS A 52 -3.718 2.767 9.251 1.00 0.56 C ATOM 559 O CYS A 52 -4.674 3.379 9.724 1.00 0.60 O ATOM 560 CB CYS A 52 -4.072 0.386 8.558 1.00 0.53 C ATOM 561 SG CYS A 52 -4.799 -0.738 7.341 1.00 0.50 S ATOM 0 HA CYS A 52 -4.830 2.134 7.550 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.092 0.006 8.848 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -4.692 0.385 9.454 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.265 -1.917 7.465 1.00 0.50 H new ATOM 567 N GLN A 53 -2.483 2.877 9.738 1.00 0.58 N ATOM 568 CA GLN A 53 -2.189 3.748 10.878 1.00 0.67 C ATOM 569 C GLN A 53 -2.111 5.220 10.467 1.00 0.67 C ATOM 570 O GLN A 53 -2.406 6.109 11.266 1.00 0.74 O ATOM 571 CB GLN A 53 -0.892 3.316 11.581 1.00 0.72 C ATOM 572 CG GLN A 53 0.346 3.333 10.694 1.00 0.73 C ATOM 573 CD GLN A 53 1.152 4.613 10.823 1.00 0.77 C ATOM 574 OE1 GLN A 53 1.174 5.247 11.879 1.00 0.81 O ATOM 575 NE2 GLN A 53 1.820 5.000 9.744 1.00 0.82 N ATOM 0 H GLN A 53 -1.675 2.379 9.366 1.00 0.58 H new ATOM 0 HA GLN A 53 -3.016 3.645 11.581 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -0.721 3.972 12.434 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -1.026 2.309 11.976 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.980 2.484 10.949 1.00 0.73 H new ATOM 0 HG3 GLN A 53 0.043 3.204 9.655 1.00 0.73 H new ATOM 0 HE21 GLN A 53 1.774 4.445 8.889 1.00 0.82 H new ATOM 0 HE22 GLN A 53 2.379 5.853 9.769 1.00 0.82 H new ATOM 584 N ARG A 54 -1.718 5.475 9.220 1.00 0.62 N ATOM 585 CA ARG A 54 -1.594 6.843 8.716 1.00 0.64 C ATOM 586 C ARG A 54 -2.920 7.343 8.131 1.00 0.64 C ATOM 587 O ARG A 54 -3.008 8.474 7.652 1.00 0.75 O ATOM 588 CB ARG A 54 -0.492 6.908 7.649 1.00 0.61 C ATOM 589 CG ARG A 54 -0.001 8.316 7.339 1.00 0.70 C ATOM 590 CD ARG A 54 0.882 8.864 8.450 1.00 0.87 C ATOM 591 NE ARG A 54 2.174 8.182 8.512 1.00 0.98 N ATOM 592 CZ ARG A 54 2.962 8.178 9.585 1.00 1.21 C ATOM 593 NH1 ARG A 54 2.594 8.816 10.689 1.00 1.36 N ATOM 594 NH2 ARG A 54 4.121 7.535 9.555 1.00 1.36 N ATOM 0 H ARG A 54 -1.480 4.753 8.540 1.00 0.62 H new ATOM 0 HA ARG A 54 -1.329 7.490 9.552 1.00 0.64 H new ATOM 0 HB2 ARG A 54 0.354 6.306 7.980 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -0.865 6.456 6.730 1.00 0.61 H new ATOM 0 HG2 ARG A 54 0.556 8.309 6.402 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -0.857 8.976 7.196 1.00 0.70 H new ATOM 0 HD2 ARG A 54 1.043 9.930 8.292 1.00 0.87 H new ATOM 0 HD3 ARG A 54 0.370 8.757 9.406 1.00 0.87 H new ATOM 0 HE ARG A 54 2.491 7.679 7.683 1.00 0.98 H new ATOM 0 HH11 ARG A 54 1.704 9.313 10.718 1.00 1.36 H new ATOM 0 HH12 ARG A 54 3.202 8.810 11.508 1.00 1.36 H new ATOM 0 HH21 ARG A 54 4.409 7.043 8.709 1.00 1.36 H new ATOM 0 HH22 ARG A 54 4.724 7.532 10.378 1.00 1.36 H new ATOM 608 N GLN A 55 -3.952 6.507 8.184 1.00 0.59 N ATOM 609 CA GLN A 55 -5.253 6.881 7.641 1.00 0.62 C ATOM 610 C GLN A 55 -6.386 6.628 8.636 1.00 0.68 C ATOM 611 O GLN A 55 -7.490 7.144 8.460 1.00 0.71 O ATOM 612 CB GLN A 55 -5.515 6.101 6.346 1.00 0.57 C ATOM 613 CG GLN A 55 -6.610 6.688 5.468 1.00 0.63 C ATOM 614 CD GLN A 55 -6.231 8.031 4.875 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.610 8.102 3.815 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.613 9.107 5.553 1.00 0.76 N ATOM 0 H GLN A 55 -3.914 5.574 8.594 1.00 0.59 H new ATOM 0 HA GLN A 55 -5.230 7.951 7.435 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -4.590 6.055 5.771 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -5.782 5.076 6.602 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -6.836 5.990 4.661 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.521 6.800 6.057 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.126 9.003 6.428 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.393 10.038 5.199 1.00 0.76 H new ATOM 625 N GLY A 56 -6.117 5.853 9.692 1.00 0.71 N ATOM 626 CA GLY A 56 -7.167 5.554 10.653 1.00 0.78 C ATOM 627 C GLY A 56 -8.282 4.687 10.099 1.00 0.77 C ATOM 628 O GLY A 56 -9.446 5.072 10.136 1.00 0.82 O ATOM 0 H GLY A 56 -5.209 5.436 9.894 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -6.725 5.053 11.514 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -7.593 6.490 11.013 1.00 0.78 H new ATOM 632 N VAL A 57 -7.929 3.506 9.604 1.00 0.73 N ATOM 633 CA VAL A 57 -8.905 2.590 9.022 1.00 0.74 C ATOM 634 C VAL A 57 -8.472 1.141 9.229 1.00 0.73 C ATOM 635 O VAL A 57 -7.388 0.755 8.809 1.00 0.68 O ATOM 636 CB VAL A 57 -9.041 2.838 7.509 1.00 0.68 C ATOM 637 CG1 VAL A 57 -9.961 1.810 6.891 1.00 0.71 C ATOM 638 CG2 VAL A 57 -9.561 4.240 7.255 1.00 0.71 C ATOM 0 H VAL A 57 -6.970 3.159 9.594 1.00 0.73 H new ATOM 0 HA VAL A 57 -9.859 2.767 9.518 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.059 2.743 7.046 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.049 1.997 5.821 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -9.553 0.812 7.053 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -10.946 1.879 7.353 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -9.653 4.405 6.182 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -10.537 4.357 7.725 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -8.866 4.967 7.675 1.00 0.71 H new ATOM 648 N PRO A 58 -9.327 0.315 9.857 1.00 0.80 N ATOM 649 CA PRO A 58 -8.998 -1.095 10.104 1.00 0.82 C ATOM 650 C PRO A 58 -8.448 -1.857 8.896 1.00 0.76 C ATOM 651 O PRO A 58 -8.934 -1.710 7.777 1.00 0.73 O ATOM 652 CB PRO A 58 -10.319 -1.672 10.617 1.00 0.91 C ATOM 653 CG PRO A 58 -11.349 -0.775 10.014 1.00 0.90 C ATOM 654 CD PRO A 58 -10.730 0.581 10.199 1.00 0.87 C ATOM 0 HA PRO A 58 -8.173 -1.191 10.809 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -10.454 -2.707 10.302 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -10.366 -1.661 11.706 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -11.524 -1.004 8.963 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -12.310 -0.858 10.522 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -11.177 1.328 9.543 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -10.841 0.946 11.220 1.00 0.87 H new ATOM 662 N MET A 59 -7.426 -2.671 9.154 1.00 0.76 N ATOM 663 CA MET A 59 -6.752 -3.474 8.133 1.00 0.72 C ATOM 664 C MET A 59 -7.699 -4.086 7.096 1.00 0.73 C ATOM 665 O MET A 59 -7.345 -4.233 5.921 1.00 0.69 O ATOM 666 CB MET A 59 -5.962 -4.597 8.817 1.00 0.77 C ATOM 667 CG MET A 59 -4.972 -5.338 7.922 1.00 0.74 C ATOM 668 SD MET A 59 -3.519 -4.341 7.534 1.00 0.66 S ATOM 669 CE MET A 59 -3.004 -3.854 9.202 1.00 0.73 C ATOM 0 H MET A 59 -7.037 -2.794 10.089 1.00 0.76 H new ATOM 0 HA MET A 59 -6.095 -2.795 7.589 1.00 0.72 H new ATOM 0 HB2 MET A 59 -5.417 -4.173 9.661 1.00 0.77 H new ATOM 0 HB3 MET A 59 -6.669 -5.320 9.225 1.00 0.77 H new ATOM 0 HG2 MET A 59 -4.657 -6.258 8.416 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.469 -5.627 6.996 1.00 0.74 H new ATOM 0 HE1 MET A 59 -1.921 -3.736 9.228 1.00 0.73 H new ATOM 0 HE2 MET A 59 -3.478 -2.909 9.468 1.00 0.73 H new ATOM 0 HE3 MET A 59 -3.303 -4.623 9.914 1.00 0.73 H new ATOM 679 N ASN A 60 -8.901 -4.444 7.538 1.00 0.80 N ATOM 680 CA ASN A 60 -9.897 -5.060 6.669 1.00 0.84 C ATOM 681 C ASN A 60 -10.655 -4.046 5.827 1.00 0.82 C ATOM 682 O ASN A 60 -10.678 -4.137 4.602 1.00 0.80 O ATOM 683 CB ASN A 60 -10.900 -5.861 7.504 1.00 0.93 C ATOM 684 CG ASN A 60 -11.667 -4.993 8.490 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.090 -4.432 9.422 1.00 0.95 O ATOM 686 ND2 ASN A 60 -12.976 -4.875 8.282 1.00 1.01 N ATOM 0 H ASN A 60 -9.210 -4.316 8.502 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.352 -5.715 5.989 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.606 -6.358 6.838 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.371 -6.643 8.049 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -13.542 -4.302 8.908 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.413 -5.358 7.497 1.00 1.01 H new ATOM 693 N SER A 61 -11.280 -3.089 6.504 1.00 0.84 N ATOM 694 CA SER A 61 -12.074 -2.044 5.873 1.00 0.84 C ATOM 695 C SER A 61 -11.768 -1.797 4.398 1.00 0.80 C ATOM 696 O SER A 61 -12.686 -1.622 3.602 1.00 0.85 O ATOM 697 CB SER A 61 -11.922 -0.738 6.662 1.00 0.83 C ATOM 698 OG SER A 61 -12.800 0.276 6.191 1.00 0.85 O ATOM 0 H SER A 61 -11.248 -3.017 7.521 1.00 0.84 H new ATOM 0 HA SER A 61 -13.103 -2.404 5.895 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.120 -0.927 7.717 1.00 0.83 H new ATOM 0 HB3 SER A 61 -10.892 -0.388 6.589 1.00 0.83 H new ATOM 0 HG SER A 61 -12.914 0.958 6.885 1.00 0.85 H new ATOM 704 N LEU A 62 -10.495 -1.791 4.022 1.00 0.73 N ATOM 705 CA LEU A 62 -10.136 -1.534 2.630 1.00 0.70 C ATOM 706 C LEU A 62 -9.836 -2.791 1.814 1.00 0.72 C ATOM 707 O LEU A 62 -10.232 -3.897 2.174 1.00 0.77 O ATOM 708 CB LEU A 62 -8.922 -0.609 2.571 1.00 0.62 C ATOM 709 CG LEU A 62 -8.892 0.571 3.542 1.00 0.61 C ATOM 710 CD1 LEU A 62 -7.630 1.371 3.289 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.129 1.438 3.369 1.00 0.67 C ATOM 0 H LEU A 62 -9.706 -1.958 4.647 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.015 -1.071 2.181 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.030 -1.211 2.744 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -8.848 -0.214 1.558 1.00 0.62 H new ATOM 0 HG LEU A 62 -8.891 0.205 4.569 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -7.593 2.218 3.974 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -6.759 0.736 3.449 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -7.630 1.735 2.262 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.089 2.273 4.069 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.165 1.821 2.349 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.021 0.843 3.565 1.00 0.67 H new ATOM 723 N ARG A 63 -9.136 -2.586 0.700 1.00 0.69 N ATOM 724 CA ARG A 63 -8.726 -3.649 -0.216 1.00 0.72 C ATOM 725 C ARG A 63 -7.773 -3.002 -1.219 1.00 0.69 C ATOM 726 O ARG A 63 -8.070 -1.925 -1.741 1.00 0.70 O ATOM 727 CB ARG A 63 -9.932 -4.236 -0.955 1.00 0.82 C ATOM 728 CG ARG A 63 -9.555 -5.226 -2.047 1.00 0.86 C ATOM 729 CD ARG A 63 -10.732 -5.548 -2.964 1.00 0.95 C ATOM 730 NE ARG A 63 -11.694 -6.477 -2.370 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.793 -6.906 -2.989 1.00 1.10 C ATOM 732 NH1 ARG A 63 -13.070 -6.483 -4.218 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.609 -7.763 -2.389 1.00 1.14 N ATOM 0 H ARG A 63 -8.832 -1.659 0.403 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.253 -4.466 0.330 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.582 -4.733 -0.235 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.508 -3.423 -1.397 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.736 -4.817 -2.639 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.190 -6.146 -1.591 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.245 -4.622 -3.223 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -10.353 -5.974 -3.893 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.512 -6.816 -1.425 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -12.441 -5.830 -4.687 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.911 -6.811 -4.693 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.396 -8.097 -1.449 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.449 -8.088 -2.868 1.00 1.14 H new ATOM 747 N PHE A 64 -6.640 -3.645 -1.485 1.00 0.66 N ATOM 748 CA PHE A 64 -5.652 -3.094 -2.411 1.00 0.64 C ATOM 749 C PHE A 64 -5.522 -3.943 -3.667 1.00 0.72 C ATOM 750 O PHE A 64 -5.578 -5.169 -3.600 1.00 0.75 O ATOM 751 CB PHE A 64 -4.291 -2.984 -1.715 1.00 0.56 C ATOM 752 CG PHE A 64 -4.341 -2.265 -0.397 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.023 -2.811 0.688 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.730 -1.028 -0.242 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.099 -2.138 1.906 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.800 -0.346 0.971 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.487 -0.904 2.047 1.00 0.42 C ATOM 0 H PHE A 64 -6.383 -4.543 -1.076 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.994 -2.104 -2.712 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.892 -3.986 -1.557 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.596 -2.465 -2.375 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.502 -3.773 0.583 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.194 -0.589 -1.071 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.633 -2.577 2.736 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.321 0.616 1.077 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.542 -0.376 2.988 1.00 0.42 H new ATOM 767 N LEU A 65 -5.337 -3.290 -4.810 1.00 0.75 N ATOM 768 CA LEU A 65 -5.223 -4.001 -6.080 1.00 0.83 C ATOM 769 C LEU A 65 -4.014 -3.589 -6.917 1.00 0.84 C ATOM 770 O LEU A 65 -3.439 -2.515 -6.726 1.00 0.80 O ATOM 771 CB LEU A 65 -6.484 -3.781 -6.917 1.00 0.92 C ATOM 772 CG LEU A 65 -7.845 -3.945 -6.242 1.00 0.93 C ATOM 773 CD1 LEU A 65 -8.933 -3.650 -7.262 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.997 -5.353 -5.681 1.00 0.94 C ATOM 0 H LEU A 65 -5.263 -2.275 -4.884 1.00 0.75 H new ATOM 0 HA LEU A 65 -5.094 -5.051 -5.817 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -6.437 -2.773 -7.328 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -6.447 -4.471 -7.760 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.929 -3.248 -5.409 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.911 -3.763 -6.794 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -8.822 -2.629 -7.628 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.848 -4.346 -8.097 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.972 -5.451 -5.204 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.914 -6.078 -6.491 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -7.213 -5.538 -4.946 1.00 0.94 H new ATOM 786 N PHE A 66 -3.647 -4.461 -7.852 1.00 0.91 N ATOM 787 CA PHE A 66 -2.534 -4.223 -8.764 1.00 0.94 C ATOM 788 C PHE A 66 -2.819 -4.968 -10.068 1.00 1.04 C ATOM 789 O PHE A 66 -3.376 -6.068 -10.050 1.00 1.07 O ATOM 790 CB PHE A 66 -1.220 -4.711 -8.153 1.00 0.89 C ATOM 791 CG PHE A 66 -0.035 -4.505 -9.047 1.00 0.93 C ATOM 792 CD1 PHE A 66 0.274 -3.241 -9.530 1.00 0.94 C ATOM 793 CD2 PHE A 66 0.766 -5.579 -9.424 1.00 0.97 C ATOM 794 CE1 PHE A 66 1.360 -3.046 -10.384 1.00 0.99 C ATOM 795 CE2 PHE A 66 1.855 -5.397 -10.276 1.00 1.02 C ATOM 796 CZ PHE A 66 2.151 -4.126 -10.756 1.00 1.03 C ATOM 0 H PHE A 66 -4.115 -5.355 -7.998 1.00 0.91 H new ATOM 0 HA PHE A 66 -2.435 -3.154 -8.953 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -1.050 -4.189 -7.211 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -1.309 -5.772 -7.919 1.00 0.89 H new ATOM 0 HD1 PHE A 66 -0.334 -2.397 -9.241 1.00 0.94 H new ATOM 0 HD2 PHE A 66 0.541 -6.567 -9.051 1.00 0.97 H new ATOM 0 HE1 PHE A 66 1.585 -2.057 -10.755 1.00 0.99 H new ATOM 0 HE2 PHE A 66 2.466 -6.240 -10.562 1.00 1.02 H new ATOM 0 HZ PHE A 66 2.993 -3.979 -11.416 1.00 1.03 H new ATOM 806 N GLU A 67 -2.438 -4.371 -11.195 1.00 1.10 N ATOM 807 CA GLU A 67 -2.685 -4.980 -12.500 1.00 1.20 C ATOM 808 C GLU A 67 -4.143 -5.421 -12.562 1.00 1.24 C ATOM 809 O GLU A 67 -4.486 -6.393 -13.236 1.00 1.30 O ATOM 810 CB GLU A 67 -1.775 -6.192 -12.720 1.00 1.22 C ATOM 811 CG GLU A 67 -0.307 -5.868 -12.981 1.00 1.21 C ATOM 812 CD GLU A 67 0.536 -7.117 -13.230 1.00 1.25 C ATOM 813 OE1 GLU A 67 0.618 -7.978 -12.324 1.00 1.21 O ATOM 814 OE2 GLU A 67 1.118 -7.242 -14.332 1.00 1.32 O ATOM 0 H GLU A 67 -1.960 -3.471 -11.231 1.00 1.10 H new ATOM 0 HA GLU A 67 -2.472 -4.249 -13.280 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -1.837 -6.836 -11.843 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -2.159 -6.765 -13.564 1.00 1.22 H new ATOM 0 HG2 GLU A 67 -0.233 -5.206 -13.844 1.00 1.21 H new ATOM 0 HG3 GLU A 67 0.099 -5.325 -12.127 1.00 1.21 H new ATOM 821 N GLY A 68 -4.998 -4.700 -11.845 1.00 1.20 N ATOM 822 CA GLY A 68 -6.404 -5.042 -11.828 1.00 1.24 C ATOM 823 C GLY A 68 -6.717 -6.091 -10.781 1.00 1.20 C ATOM 824 O GLY A 68 -7.687 -5.953 -10.035 1.00 1.18 O ATOM 0 H GLY A 68 -4.743 -3.890 -11.279 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -6.993 -4.146 -11.632 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -6.700 -5.410 -12.810 1.00 1.24 H new ATOM 828 N GLN A 69 -5.897 -7.137 -10.711 1.00 1.20 N ATOM 829 CA GLN A 69 -6.127 -8.205 -9.744 1.00 1.17 C ATOM 830 C GLN A 69 -5.707 -7.867 -8.315 1.00 1.07 C ATOM 831 O GLN A 69 -4.763 -7.107 -8.087 1.00 1.01 O ATOM 832 CB GLN A 69 -5.443 -9.498 -10.202 1.00 1.22 C ATOM 833 CG GLN A 69 -6.091 -10.115 -11.437 1.00 1.32 C ATOM 834 CD GLN A 69 -5.687 -11.561 -11.666 1.00 1.37 C ATOM 835 OE1 GLN A 69 -4.507 -11.872 -11.817 1.00 1.36 O ATOM 836 NE2 GLN A 69 -6.674 -12.451 -11.692 1.00 1.43 N ATOM 0 H GLN A 69 -5.078 -7.267 -11.304 1.00 1.20 H new ATOM 0 HA GLN A 69 -7.208 -8.340 -9.712 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -4.394 -9.291 -10.415 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -5.466 -10.222 -9.387 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -7.175 -10.059 -11.337 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -5.821 -9.526 -12.314 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -7.639 -12.147 -11.562 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -6.467 -13.438 -11.842 1.00 1.43 H new ATOM 845 N ARG A 70 -6.429 -8.450 -7.363 1.00 1.06 N ATOM 846 CA ARG A 70 -6.198 -8.237 -5.940 1.00 0.98 C ATOM 847 C ARG A 70 -4.754 -8.473 -5.509 1.00 0.93 C ATOM 848 O ARG A 70 -3.948 -9.015 -6.265 1.00 0.97 O ATOM 849 CB ARG A 70 -7.135 -9.135 -5.136 1.00 1.01 C ATOM 850 CG ARG A 70 -7.200 -8.814 -3.666 1.00 0.94 C ATOM 851 CD ARG A 70 -8.462 -9.382 -3.063 1.00 0.99 C ATOM 852 NE ARG A 70 -8.713 -8.844 -1.730 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.865 -8.965 -1.080 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.879 -9.609 -1.645 1.00 1.06 N ATOM 855 NH2 ARG A 70 -10.007 -8.437 0.130 1.00 0.94 N ATOM 0 H ARG A 70 -7.198 -9.090 -7.561 1.00 1.06 H new ATOM 0 HA ARG A 70 -6.404 -7.185 -5.742 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -8.138 -9.060 -5.556 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -6.816 -10.170 -5.255 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -6.328 -9.226 -3.158 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -7.173 -7.734 -3.521 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -9.309 -9.157 -3.712 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -8.382 -10.468 -3.008 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.955 -8.343 -1.267 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.773 -10.010 -2.577 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.764 -9.703 -1.147 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.230 -7.937 0.563 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.893 -8.531 0.627 1.00 0.94 H new ATOM 869 N ILE A 71 -4.436 -8.055 -4.288 1.00 0.85 N ATOM 870 CA ILE A 71 -3.091 -8.211 -3.745 1.00 0.81 C ATOM 871 C ILE A 71 -3.055 -9.104 -2.508 1.00 0.81 C ATOM 872 O ILE A 71 -3.769 -8.867 -1.529 1.00 0.79 O ATOM 873 CB ILE A 71 -2.467 -6.843 -3.382 1.00 0.73 C ATOM 874 CG1 ILE A 71 -2.134 -6.076 -4.661 1.00 0.75 C ATOM 875 CG2 ILE A 71 -1.222 -7.044 -2.534 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.506 -4.716 -4.420 1.00 0.68 C ATOM 0 H ILE A 71 -5.095 -7.604 -3.653 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.510 -8.688 -4.535 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.183 -6.261 -2.802 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -1.454 -6.676 -5.266 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -3.047 -5.945 -5.242 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.791 -6.074 -2.285 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.487 -7.570 -1.617 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.493 -7.632 -3.092 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -1.300 -4.236 -5.377 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -2.192 -4.096 -3.843 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.575 -4.838 -3.867 1.00 0.68 H new ATOM 888 N ALA A 72 -2.207 -10.129 -2.573 1.00 0.85 N ATOM 889 CA ALA A 72 -2.039 -11.081 -1.481 1.00 0.88 C ATOM 890 C ALA A 72 -1.437 -10.376 -0.282 1.00 0.82 C ATOM 891 O ALA A 72 -0.711 -9.393 -0.427 1.00 0.77 O ATOM 892 CB ALA A 72 -1.138 -12.239 -1.917 1.00 0.95 C ATOM 0 H ALA A 72 -1.619 -10.321 -3.384 1.00 0.85 H new ATOM 0 HA ALA A 72 -3.014 -11.486 -1.209 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -1.022 -12.941 -1.091 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -1.589 -12.750 -2.767 1.00 0.95 H new ATOM 0 HB3 ALA A 72 -0.160 -11.851 -2.203 1.00 0.95 H new ATOM 898 N ASP A 73 -1.737 -10.889 0.903 1.00 0.85 N ATOM 899 CA ASP A 73 -1.233 -10.311 2.135 1.00 0.81 C ATOM 900 C ASP A 73 0.257 -10.612 2.329 1.00 0.84 C ATOM 901 O ASP A 73 0.955 -9.901 3.054 1.00 0.81 O ATOM 902 CB ASP A 73 -2.040 -10.854 3.310 1.00 0.86 C ATOM 903 CG ASP A 73 -2.004 -9.941 4.505 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.406 -8.766 4.362 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.580 -10.399 5.587 1.00 0.88 O ATOM 0 H ASP A 73 -2.330 -11.708 1.034 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.342 -9.228 2.080 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -3.075 -11.000 2.999 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.651 -11.832 3.592 1.00 0.86 H new ATOM 910 N ASN A 74 0.733 -11.664 1.670 1.00 0.90 N ATOM 911 CA ASN A 74 2.135 -12.074 1.753 1.00 0.94 C ATOM 912 C ASN A 74 2.888 -11.676 0.495 1.00 0.92 C ATOM 913 O ASN A 74 4.088 -11.916 0.376 1.00 0.95 O ATOM 914 CB ASN A 74 2.233 -13.585 1.950 1.00 1.03 C ATOM 915 CG ASN A 74 1.772 -14.024 3.324 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.588 -15.215 3.578 1.00 1.14 O ATOM 917 ND2 ASN A 74 1.591 -13.061 4.221 1.00 1.02 N ATOM 0 H ASN A 74 0.163 -12.255 1.066 1.00 0.90 H new ATOM 0 HA ASN A 74 2.585 -11.568 2.607 1.00 0.94 H new ATOM 0 HB2 ASN A 74 1.632 -14.086 1.192 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.265 -13.901 1.799 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.287 -13.295 5.166 1.00 1.02 H new ATOM 0 HD22 ASN A 74 1.756 -12.088 3.965 1.00 1.02 H new ATOM 924 N HIS A 75 2.168 -11.068 -0.442 1.00 0.88 N ATOM 925 CA HIS A 75 2.740 -10.620 -1.707 1.00 0.87 C ATOM 926 C HIS A 75 3.968 -9.729 -1.494 1.00 0.84 C ATOM 927 O HIS A 75 4.252 -9.303 -0.375 1.00 0.82 O ATOM 928 CB HIS A 75 1.686 -9.843 -2.506 1.00 0.83 C ATOM 929 CG HIS A 75 1.437 -10.394 -3.875 1.00 0.89 C ATOM 930 ND1 HIS A 75 2.445 -10.582 -4.797 1.00 0.94 N ATOM 931 CD2 HIS A 75 0.295 -10.800 -4.478 1.00 0.93 C ATOM 932 CE1 HIS A 75 1.933 -11.085 -5.907 1.00 1.00 C ATOM 933 NE2 HIS A 75 0.630 -11.226 -5.739 1.00 0.99 N ATOM 0 H HIS A 75 1.172 -10.872 -0.346 1.00 0.88 H new ATOM 0 HA HIS A 75 3.055 -11.506 -2.258 1.00 0.87 H new ATOM 0 HB2 HIS A 75 0.749 -9.843 -1.949 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.004 -8.804 -2.595 1.00 0.83 H new ATOM 0 HD2 HIS A 75 -0.695 -10.790 -4.047 1.00 0.93 H new ATOM 0 HE1 HIS A 75 2.486 -11.338 -6.800 1.00 1.00 H new ATOM 0 HE2 HIS A 75 -0.021 -11.592 -6.434 1.00 0.99 H new ATOM 941 N THR A 76 4.681 -9.455 -2.584 1.00 0.86 N ATOM 942 CA THR A 76 5.875 -8.615 -2.573 1.00 0.86 C ATOM 943 C THR A 76 6.330 -8.550 -4.017 1.00 0.90 C ATOM 944 O THR A 76 6.170 -9.522 -4.746 1.00 0.95 O ATOM 945 CB THR A 76 7.014 -9.231 -1.726 1.00 0.91 C ATOM 946 OG1 THR A 76 6.627 -9.266 -0.347 1.00 0.89 O ATOM 947 CG2 THR A 76 8.291 -8.411 -1.859 1.00 0.92 C ATOM 0 H THR A 76 4.443 -9.814 -3.509 1.00 0.86 H new ATOM 0 HA THR A 76 5.646 -7.641 -2.141 1.00 0.86 H new ATOM 0 HB THR A 76 7.200 -10.242 -2.089 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.727 -8.890 -0.250 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.078 -8.863 -1.255 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.602 -8.389 -2.903 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.108 -7.393 -1.514 1.00 0.92 H new ATOM 955 N PRO A 77 6.895 -7.406 -4.454 1.00 0.88 N ATOM 956 CA PRO A 77 7.367 -7.263 -5.836 1.00 0.94 C ATOM 957 C PRO A 77 8.177 -8.483 -6.263 1.00 1.02 C ATOM 958 O PRO A 77 8.471 -8.676 -7.445 1.00 1.08 O ATOM 959 CB PRO A 77 8.205 -5.993 -5.778 1.00 0.93 C ATOM 960 CG PRO A 77 7.443 -5.166 -4.807 1.00 0.84 C ATOM 961 CD PRO A 77 7.110 -6.156 -3.703 1.00 0.83 C ATOM 0 HA PRO A 77 6.567 -7.196 -6.573 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.222 -6.190 -5.437 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.283 -5.511 -6.752 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.036 -4.331 -4.435 1.00 0.84 H new ATOM 0 HG3 PRO A 77 6.544 -4.743 -5.255 1.00 0.84 H new ATOM 0 HD2 PRO A 77 7.922 -6.250 -2.982 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.222 -5.859 -3.145 1.00 0.83 H new ATOM 969 N LYS A 78 8.533 -9.296 -5.273 1.00 1.03 N ATOM 970 CA LYS A 78 9.277 -10.527 -5.488 1.00 1.11 C ATOM 971 C LYS A 78 8.399 -11.418 -6.359 1.00 1.14 C ATOM 972 O LYS A 78 8.883 -12.320 -7.044 1.00 1.21 O ATOM 973 CB LYS A 78 9.543 -11.204 -4.137 1.00 1.12 C ATOM 974 CG LYS A 78 10.252 -12.549 -4.213 1.00 1.20 C ATOM 975 CD LYS A 78 10.366 -13.181 -2.830 1.00 1.22 C ATOM 976 CE LYS A 78 10.970 -14.575 -2.896 1.00 1.31 C ATOM 977 NZ LYS A 78 10.996 -15.235 -1.558 1.00 1.33 N ATOM 0 H LYS A 78 8.311 -9.116 -4.294 1.00 1.03 H new ATOM 0 HA LYS A 78 10.237 -10.339 -5.968 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.141 -10.531 -3.523 1.00 1.12 H new ATOM 0 HB3 LYS A 78 8.591 -11.342 -3.624 1.00 1.12 H new ATOM 0 HG2 LYS A 78 9.705 -13.216 -4.879 1.00 1.20 H new ATOM 0 HG3 LYS A 78 11.246 -12.417 -4.641 1.00 1.20 H new ATOM 0 HD2 LYS A 78 10.981 -12.548 -2.190 1.00 1.22 H new ATOM 0 HD3 LYS A 78 9.378 -13.234 -2.372 1.00 1.22 H new ATOM 0 HE2 LYS A 78 10.395 -15.187 -3.591 1.00 1.31 H new ATOM 0 HE3 LYS A 78 11.985 -14.513 -3.290 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 11.415 -16.183 -1.646 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.565 -14.665 -0.901 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.026 -15.318 -1.193 1.00 1.33 H new ATOM 991 N GLU A 79 7.099 -11.141 -6.331 1.00 1.09 N ATOM 992 CA GLU A 79 6.120 -11.898 -7.095 1.00 1.13 C ATOM 993 C GLU A 79 5.435 -11.041 -8.157 1.00 1.12 C ATOM 994 O GLU A 79 5.076 -11.538 -9.223 1.00 1.18 O ATOM 995 CB GLU A 79 5.057 -12.465 -6.152 1.00 1.10 C ATOM 996 CG GLU A 79 5.617 -13.211 -4.957 1.00 1.12 C ATOM 997 CD GLU A 79 6.451 -14.407 -5.360 1.00 1.20 C ATOM 998 OE1 GLU A 79 5.930 -15.277 -6.090 1.00 1.25 O ATOM 999 OE2 GLU A 79 7.627 -14.480 -4.945 1.00 1.23 O ATOM 0 H GLU A 79 6.697 -10.385 -5.777 1.00 1.09 H new ATOM 0 HA GLU A 79 6.653 -12.704 -7.600 1.00 1.13 H new ATOM 0 HB2 GLU A 79 4.432 -11.647 -5.794 1.00 1.10 H new ATOM 0 HB3 GLU A 79 4.410 -13.138 -6.715 1.00 1.10 H new ATOM 0 HG2 GLU A 79 6.226 -12.531 -4.361 1.00 1.12 H new ATOM 0 HG3 GLU A 79 4.795 -13.542 -4.322 1.00 1.12 H new ATOM 1006 N LEU A 80 5.257 -9.753 -7.862 1.00 1.06 N ATOM 1007 CA LEU A 80 4.592 -8.827 -8.778 1.00 1.05 C ATOM 1008 C LEU A 80 5.516 -8.134 -9.766 1.00 1.10 C ATOM 1009 O LEU A 80 5.050 -7.505 -10.717 1.00 1.12 O ATOM 1010 CB LEU A 80 3.829 -7.766 -7.988 1.00 0.97 C ATOM 1011 CG LEU A 80 2.603 -8.276 -7.238 1.00 0.94 C ATOM 1012 CD1 LEU A 80 1.989 -7.165 -6.403 1.00 0.85 C ATOM 1013 CD2 LEU A 80 1.605 -8.807 -8.247 1.00 1.00 C ATOM 0 H LEU A 80 5.567 -9.325 -6.989 1.00 1.06 H new ATOM 0 HA LEU A 80 3.918 -9.447 -9.369 1.00 1.05 H new ATOM 0 HB2 LEU A 80 4.511 -7.309 -7.271 1.00 0.97 H new ATOM 0 HB3 LEU A 80 3.515 -6.980 -8.675 1.00 0.97 H new ATOM 0 HG LEU A 80 2.893 -9.077 -6.557 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.115 -7.547 -5.875 1.00 0.85 H new ATOM 0 HD12 LEU A 80 2.722 -6.806 -5.680 1.00 0.85 H new ATOM 0 HD13 LEU A 80 1.689 -6.344 -7.054 1.00 0.85 H new ATOM 0 HD21 LEU A 80 0.722 -9.176 -7.726 1.00 1.00 H new ATOM 0 HD22 LEU A 80 1.316 -8.007 -8.929 1.00 1.00 H new ATOM 0 HD23 LEU A 80 2.058 -9.621 -8.813 1.00 1.00 H new ATOM 1025 N GLY A 81 6.819 -8.244 -9.537 1.00 1.11 N ATOM 1026 CA GLY A 81 7.774 -7.612 -10.429 1.00 1.16 C ATOM 1027 C GLY A 81 7.444 -6.148 -10.653 1.00 1.13 C ATOM 1028 O GLY A 81 7.728 -5.584 -11.707 1.00 1.18 O ATOM 0 H GLY A 81 7.230 -8.755 -8.756 1.00 1.11 H new ATOM 0 HA2 GLY A 81 8.777 -7.700 -10.011 1.00 1.16 H new ATOM 0 HA3 GLY A 81 7.781 -8.135 -11.385 1.00 1.16 H new ATOM 1032 N MET A 82 6.833 -5.533 -9.649 1.00 1.05 N ATOM 1033 CA MET A 82 6.466 -4.133 -9.743 1.00 1.02 C ATOM 1034 C MET A 82 7.712 -3.270 -9.889 1.00 1.05 C ATOM 1035 O MET A 82 8.566 -3.253 -9.002 1.00 1.02 O ATOM 1036 CB MET A 82 5.697 -3.704 -8.490 1.00 0.93 C ATOM 1037 CG MET A 82 4.449 -4.525 -8.210 1.00 0.90 C ATOM 1038 SD MET A 82 3.444 -3.850 -6.864 1.00 0.80 S ATOM 1039 CE MET A 82 4.132 -4.702 -5.449 1.00 0.76 C ATOM 0 H MET A 82 6.584 -5.981 -8.767 1.00 1.05 H new ATOM 0 HA MET A 82 5.832 -4.001 -10.620 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.362 -3.771 -7.629 1.00 0.93 H new ATOM 0 HB3 MET A 82 5.413 -2.657 -8.593 1.00 0.93 H new ATOM 0 HG2 MET A 82 3.845 -4.578 -9.116 1.00 0.90 H new ATOM 0 HG3 MET A 82 4.741 -5.545 -7.962 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.326 -5.020 -4.788 1.00 0.76 H new ATOM 0 HE2 MET A 82 4.691 -5.575 -5.786 1.00 0.76 H new ATOM 0 HE3 MET A 82 4.800 -4.030 -4.909 1.00 0.76 H new ATOM 1049 N GLU A 83 7.823 -2.563 -11.011 1.00 1.11 N ATOM 1050 CA GLU A 83 8.965 -1.682 -11.244 1.00 1.14 C ATOM 1051 C GLU A 83 8.790 -0.455 -10.353 1.00 1.08 C ATOM 1052 O GLU A 83 8.164 -0.533 -9.296 1.00 1.01 O ATOM 1053 CB GLU A 83 9.020 -1.266 -12.711 1.00 1.23 C ATOM 1054 CG GLU A 83 10.237 -1.834 -13.506 1.00 1.31 C ATOM 1055 CD GLU A 83 10.243 -1.460 -14.994 1.00 1.40 C ATOM 1056 OE1 GLU A 83 9.681 -2.232 -15.811 1.00 1.44 O ATOM 1057 OE2 GLU A 83 10.835 -0.412 -15.350 1.00 1.43 O ATOM 0 H GLU A 83 7.141 -2.582 -11.769 1.00 1.11 H new ATOM 0 HA GLU A 83 9.897 -2.195 -11.007 1.00 1.14 H new ATOM 0 HB2 GLU A 83 8.101 -1.589 -13.201 1.00 1.23 H new ATOM 0 HB3 GLU A 83 9.044 -0.178 -12.765 1.00 1.23 H new ATOM 0 HG2 GLU A 83 11.157 -1.472 -13.048 1.00 1.31 H new ATOM 0 HG3 GLU A 83 10.241 -2.920 -13.415 1.00 1.31 H new ATOM 1064 N GLU A 84 9.348 0.677 -10.767 1.00 1.12 N ATOM 1065 CA GLU A 84 9.201 1.896 -9.982 1.00 1.08 C ATOM 1066 C GLU A 84 8.031 2.652 -10.591 1.00 1.09 C ATOM 1067 O GLU A 84 7.563 2.304 -11.677 1.00 1.14 O ATOM 1068 CB GLU A 84 10.461 2.766 -10.061 1.00 1.14 C ATOM 1069 CG GLU A 84 11.782 2.038 -9.828 1.00 1.17 C ATOM 1070 CD GLU A 84 12.348 1.421 -11.101 1.00 1.25 C ATOM 1071 OE1 GLU A 84 12.602 2.174 -12.066 1.00 1.31 O ATOM 1072 OE2 GLU A 84 12.542 0.186 -11.133 1.00 1.25 O ATOM 0 H GLU A 84 9.895 0.776 -11.622 1.00 1.12 H new ATOM 0 HA GLU A 84 9.039 1.654 -8.932 1.00 1.08 H new ATOM 0 HB2 GLU A 84 10.495 3.236 -11.044 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.374 3.567 -9.327 1.00 1.14 H new ATOM 0 HG2 GLU A 84 12.509 2.737 -9.414 1.00 1.17 H new ATOM 0 HG3 GLU A 84 11.634 1.255 -9.085 1.00 1.17 H new ATOM 1079 N GLU A 85 7.552 3.676 -9.893 1.00 1.05 N ATOM 1080 CA GLU A 85 6.441 4.493 -10.383 1.00 1.07 C ATOM 1081 C GLU A 85 5.116 3.732 -10.450 1.00 1.04 C ATOM 1082 O GLU A 85 4.091 4.295 -10.832 1.00 1.06 O ATOM 1083 CB GLU A 85 6.784 5.051 -11.771 1.00 1.17 C ATOM 1084 CG GLU A 85 5.769 6.036 -12.330 1.00 1.21 C ATOM 1085 CD GLU A 85 5.696 7.311 -11.519 1.00 1.19 C ATOM 1086 OE1 GLU A 85 6.712 8.035 -11.462 1.00 1.22 O ATOM 1087 OE2 GLU A 85 4.625 7.586 -10.938 1.00 1.14 O ATOM 0 H GLU A 85 7.915 3.963 -8.984 1.00 1.05 H new ATOM 0 HA GLU A 85 6.305 5.302 -9.666 1.00 1.07 H new ATOM 0 HB2 GLU A 85 7.756 5.542 -11.720 1.00 1.17 H new ATOM 0 HB3 GLU A 85 6.883 4.219 -12.468 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.031 6.278 -13.360 1.00 1.21 H new ATOM 0 HG3 GLU A 85 4.786 5.566 -12.353 1.00 1.21 H new ATOM 1094 N ASP A 86 5.137 2.455 -10.081 1.00 1.00 N ATOM 1095 CA ASP A 86 3.927 1.642 -10.105 1.00 0.97 C ATOM 1096 C ASP A 86 2.768 2.332 -9.409 1.00 0.92 C ATOM 1097 O ASP A 86 2.929 3.397 -8.811 1.00 0.90 O ATOM 1098 CB ASP A 86 4.172 0.290 -9.436 1.00 0.93 C ATOM 1099 CG ASP A 86 4.438 -0.809 -10.434 1.00 1.00 C ATOM 1100 OD1 ASP A 86 3.567 -1.043 -11.298 1.00 1.05 O ATOM 1101 OD2 ASP A 86 5.512 -1.439 -10.359 1.00 1.01 O ATOM 0 H ASP A 86 5.973 1.964 -9.764 1.00 1.00 H new ATOM 0 HA ASP A 86 3.667 1.496 -11.153 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.021 0.373 -8.757 1.00 0.93 H new ATOM 0 HB3 ASP A 86 3.305 0.025 -8.831 1.00 0.93 H new ATOM 1106 N VAL A 87 1.596 1.710 -9.488 1.00 0.92 N ATOM 1107 CA VAL A 87 0.403 2.258 -8.866 1.00 0.88 C ATOM 1108 C VAL A 87 -0.412 1.161 -8.202 1.00 0.83 C ATOM 1109 O VAL A 87 -0.431 0.023 -8.665 1.00 0.86 O ATOM 1110 CB VAL A 87 -0.494 2.969 -9.905 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.808 3.387 -9.266 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.228 4.181 -10.469 1.00 1.02 C ATOM 0 H VAL A 87 1.450 0.827 -9.977 1.00 0.92 H new ATOM 0 HA VAL A 87 0.736 2.978 -8.119 1.00 0.88 H new ATOM 0 HB VAL A 87 -0.709 2.277 -10.719 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -2.431 3.887 -10.008 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -2.327 2.505 -8.891 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.610 4.070 -8.440 1.00 0.94 H new ATOM 0 HG21 VAL A 87 -0.410 4.677 -11.200 1.00 1.02 H new ATOM 0 HG22 VAL A 87 0.461 4.875 -9.661 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.152 3.862 -10.951 1.00 1.02 H new ATOM 1122 N ILE A 88 -1.064 1.510 -7.099 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.917 0.576 -6.385 1.00 0.72 C ATOM 1124 C ILE A 88 -3.236 1.282 -6.128 1.00 0.73 C ATOM 1125 O ILE A 88 -3.262 2.463 -5.778 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.325 0.135 -5.024 1.00 0.62 C ATOM 1127 CG1 ILE A 88 -0.064 -0.701 -5.236 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.345 -0.707 -4.268 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.506 -1.292 -3.952 1.00 0.56 C ATOM 0 H ILE A 88 -1.016 2.439 -6.680 1.00 0.76 H new ATOM 0 HA ILE A 88 -2.027 -0.322 -6.992 1.00 0.72 H new ATOM 0 HB ILE A 88 -1.077 1.029 -4.452 1.00 0.62 H new ATOM 0 HG12 ILE A 88 -0.289 -1.511 -5.929 1.00 0.63 H new ATOM 0 HG13 ILE A 88 0.697 -0.080 -5.708 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.924 -1.015 -3.311 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.246 -0.119 -4.096 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.595 -1.590 -4.856 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.399 -1.872 -4.184 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.764 -0.487 -3.264 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.237 -1.941 -3.489 1.00 0.56 H new ATOM 1141 N GLU A 89 -4.330 0.553 -6.321 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.661 1.095 -6.103 1.00 0.80 C ATOM 1143 C GLU A 89 -6.214 0.526 -4.807 1.00 0.74 C ATOM 1144 O GLU A 89 -5.986 -0.641 -4.492 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.593 0.711 -7.255 1.00 0.90 C ATOM 1146 CG GLU A 89 -7.127 1.887 -8.061 1.00 0.98 C ATOM 1147 CD GLU A 89 -6.128 2.403 -9.080 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -5.770 1.628 -9.998 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.701 3.575 -8.967 1.00 1.01 O ATOM 0 H GLU A 89 -4.318 -0.419 -6.629 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.599 2.182 -6.049 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -6.059 0.040 -7.928 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.437 0.152 -6.851 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -8.040 1.585 -8.574 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -7.396 2.695 -7.381 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.926 1.352 -4.053 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.527 0.899 -2.808 1.00 0.69 C ATOM 1158 C VAL A 90 -9.020 1.139 -2.947 1.00 0.77 C ATOM 1159 O VAL A 90 -9.444 2.203 -3.399 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.020 1.691 -1.578 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.500 1.024 -0.293 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.512 1.771 -1.593 1.00 0.54 C ATOM 0 H VAL A 90 -7.100 2.331 -4.280 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.268 -0.147 -2.645 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.423 2.703 -1.621 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.138 1.588 0.567 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.590 1.001 -0.280 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.115 0.005 -0.246 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.169 2.330 -0.723 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.094 0.765 -1.566 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.183 2.276 -2.502 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.815 0.145 -2.576 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.253 0.288 -2.662 1.00 0.88 C ATOM 1174 C TYR A 91 -11.876 -0.016 -1.317 1.00 0.87 C ATOM 1175 O TYR A 91 -11.470 -0.955 -0.639 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.832 -0.659 -3.710 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.383 -0.370 -5.123 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -10.110 -0.732 -5.561 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -12.237 0.266 -6.026 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.696 -0.471 -6.868 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.832 0.530 -7.336 1.00 1.13 C ATOM 1182 CZ TYR A 91 -10.562 0.160 -7.752 1.00 1.10 C ATOM 1183 OH TYR A 91 -10.156 0.421 -9.044 1.00 1.15 O ATOM 0 H TYR A 91 -9.491 -0.754 -2.219 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.479 1.314 -2.954 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.552 -1.681 -3.454 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.920 -0.607 -3.669 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.433 -1.223 -4.877 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -13.226 0.558 -5.706 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.706 -0.758 -7.191 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -12.506 1.021 -8.023 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.881 0.865 -9.531 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.849 0.801 -0.929 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.557 0.607 0.326 1.00 0.92 C ATOM 1195 C GLN A 92 -14.172 -0.784 0.219 1.00 0.97 C ATOM 1196 O GLN A 92 -14.730 -1.140 -0.825 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.638 1.685 0.475 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.668 1.460 1.579 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.075 1.428 2.974 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.058 2.070 3.249 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -15.725 0.694 3.874 1.00 1.01 N ATOM 0 H GLN A 92 -13.165 1.606 -1.470 1.00 0.91 H new ATOM 0 HA GLN A 92 -12.909 0.686 1.199 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.146 2.641 0.655 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.167 1.773 -0.474 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.417 2.251 1.531 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.186 0.519 1.393 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.563 0.179 3.603 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.386 0.647 4.835 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.051 -1.584 1.273 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.601 -2.929 1.229 1.00 1.00 C ATOM 1212 C GLU A 93 -16.100 -2.891 1.476 1.00 1.09 C ATOM 1213 O GLU A 93 -16.596 -2.109 2.291 1.00 1.10 O ATOM 1214 CB GLU A 93 -13.916 -3.841 2.250 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.121 -5.325 1.950 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.596 -5.723 0.572 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.368 -5.935 0.434 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.415 -5.811 -0.373 1.00 1.08 O ATOM 0 H GLU A 93 -13.589 -1.331 2.146 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.416 -3.338 0.236 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.848 -3.623 2.267 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.302 -3.619 3.245 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.617 -5.919 2.712 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.183 -5.561 2.012 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.809 -3.756 0.757 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.259 -3.828 0.835 1.00 1.25 C ATOM 1227 C GLN A 94 -18.715 -5.238 0.494 1.00 1.31 C ATOM 1228 O GLN A 94 -17.910 -6.068 0.068 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.845 -2.867 -0.182 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.419 -3.229 -1.593 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.751 -2.162 -2.597 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.182 -1.066 -2.573 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.682 -2.468 -3.492 1.00 1.42 N ATOM 0 H GLN A 94 -16.394 -4.423 0.107 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.589 -3.569 1.841 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.933 -2.881 -0.114 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.524 -1.851 0.048 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.345 -3.412 -1.607 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.905 -4.160 -1.886 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -20.125 -3.387 -3.473 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.954 -1.785 -4.199 1.00 1.42 H new ATOM 1242 N THR A 95 -20.011 -5.487 0.669 1.00 1.39 N ATOM 1243 CA THR A 95 -20.627 -6.779 0.374 1.00 1.45 C ATOM 1244 C THR A 95 -22.045 -6.524 -0.130 1.00 1.54 C ATOM 1245 O THR A 95 -22.566 -5.416 0.009 1.00 1.55 O ATOM 1246 CB THR A 95 -20.721 -7.667 1.631 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.572 -7.038 2.599 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.343 -7.883 2.241 1.00 1.39 C ATOM 0 H THR A 95 -20.669 -4.792 1.022 1.00 1.39 H new ATOM 0 HA THR A 95 -20.014 -7.292 -0.367 1.00 1.45 H new ATOM 0 HB THR A 95 -21.134 -8.634 1.343 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.633 -7.603 3.397 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.432 -8.512 3.127 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.695 -8.371 1.513 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.914 -6.921 2.521 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.668 -7.546 -0.710 1.00 1.61 N ATOM 1257 CA GLY A 96 -24.024 -7.386 -1.208 1.00 1.70 C ATOM 1258 C GLY A 96 -25.014 -7.150 -0.082 1.00 1.74 C ATOM 1259 O GLY A 96 -24.621 -6.902 1.059 1.00 1.69 O ATOM 0 H GLY A 96 -22.264 -8.473 -0.843 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -24.059 -6.548 -1.904 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -24.314 -8.276 -1.766 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.300 -7.227 -0.398 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.358 -7.029 0.594 1.00 1.87 C ATOM 1265 C GLY A 97 -28.620 -7.765 0.148 1.00 1.97 C ATOM 1266 O GLY A 97 -28.665 -8.312 -0.957 1.00 2.00 O ATOM 0 H GLY A 97 -26.641 -7.426 -1.338 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -27.033 -7.399 1.566 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.567 -5.966 0.711 1.00 1.87 H new