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 143:sc= -1.79! USER MOD Single : A 53 GLN : amide:sc= -0.272 K(o=-0.27,f=-1.6!) USER MOD Single : A 55 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.03) USER MOD Single : A 59 MET CE :methyl 159:sc= -0.467 (180deg=-1.86!) USER MOD Single : A 60 ASN : amide:sc= -4.27! C(o=-4.3!,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 :FLIP amide:sc= -0.0211 F(o=-2!,f=-0.021) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.93! C(o=-9.2!,f=-5.9!) USER MOD Single : A 76 THR OG1 : rot -8:sc= 0.717 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -136:sc= -3.59! (180deg=-9.5!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.111 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.48) 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 -3.197 1.861 7.076 1.00 0.45 N ATOM 557 CA CYS A 52 -4.388 1.738 7.914 1.00 0.49 C ATOM 558 C CYS A 52 -4.319 2.623 9.160 1.00 0.56 C ATOM 559 O CYS A 52 -5.329 3.187 9.575 1.00 0.60 O ATOM 560 CB CYS A 52 -4.599 0.279 8.322 1.00 0.53 C ATOM 561 SG CYS A 52 -5.254 -0.768 7.001 1.00 0.50 S ATOM 0 HA CYS A 52 -5.235 2.079 7.319 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.649 -0.134 8.661 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.282 0.245 9.171 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.709 -1.946 7.070 1.00 0.50 H new ATOM 567 N GLN A 53 -3.134 2.738 9.759 1.00 0.58 N ATOM 568 CA GLN A 53 -2.965 3.560 10.958 1.00 0.67 C ATOM 569 C GLN A 53 -2.892 5.049 10.611 1.00 0.67 C ATOM 570 O GLN A 53 -3.276 5.899 11.415 1.00 0.74 O ATOM 571 CB GLN A 53 -1.721 3.127 11.752 1.00 0.72 C ATOM 572 CG GLN A 53 -0.412 3.221 10.982 1.00 0.73 C ATOM 573 CD GLN A 53 0.347 4.507 11.259 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.264 5.071 12.350 1.00 0.81 O ATOM 575 NE2 GLN A 53 1.091 4.979 10.266 1.00 0.82 N ATOM 0 H GLN A 53 -2.283 2.277 9.437 1.00 0.58 H new ATOM 0 HA GLN A 53 -3.843 3.406 11.586 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -1.645 3.744 12.648 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -1.859 2.098 12.084 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.218 2.370 11.242 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.619 3.150 9.914 1.00 0.73 H new ATOM 0 HE21 GLN A 53 1.132 4.480 9.377 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.622 5.841 10.392 1.00 0.82 H new ATOM 584 N ARG A 54 -2.401 5.357 9.413 1.00 0.62 N ATOM 585 CA ARG A 54 -2.267 6.741 8.963 1.00 0.64 C ATOM 586 C ARG A 54 -3.565 7.254 8.331 1.00 0.64 C ATOM 587 O ARG A 54 -3.698 8.445 8.045 1.00 0.75 O ATOM 588 CB ARG A 54 -1.115 6.844 7.953 1.00 0.61 C ATOM 589 CG ARG A 54 -0.658 8.267 7.661 1.00 0.70 C ATOM 590 CD ARG A 54 0.075 8.879 8.845 1.00 0.87 C ATOM 591 NE ARG A 54 1.303 8.154 9.168 1.00 0.98 N ATOM 592 CZ ARG A 54 2.211 8.588 10.040 1.00 1.21 C ATOM 593 NH1 ARG A 54 2.043 9.750 10.659 1.00 1.36 N ATOM 594 NH2 ARG A 54 3.292 7.861 10.287 1.00 1.36 N ATOM 0 H ARG A 54 -2.088 4.664 8.733 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.052 7.363 9.832 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.266 6.273 8.329 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.425 6.376 7.019 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.004 8.267 6.789 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.522 8.882 7.411 1.00 0.70 H new ATOM 0 HD2 ARG A 54 0.316 9.919 8.623 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -0.582 8.883 9.715 1.00 0.87 H new ATOM 0 HE ARG A 54 1.474 7.265 8.698 1.00 0.98 H new ATOM 0 HH11 ARG A 54 1.216 10.315 10.468 1.00 1.36 H new ATOM 0 HH12 ARG A 54 2.741 10.078 11.326 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.428 6.970 9.809 1.00 1.36 H new ATOM 0 HH22 ARG A 54 3.988 8.193 10.955 1.00 1.36 H new ATOM 608 N GLN A 55 -4.527 6.358 8.131 1.00 0.59 N ATOM 609 CA GLN A 55 -5.795 6.731 7.515 1.00 0.62 C ATOM 610 C GLN A 55 -6.986 6.463 8.437 1.00 0.68 C ATOM 611 O GLN A 55 -8.085 6.961 8.188 1.00 0.71 O ATOM 612 CB GLN A 55 -5.975 5.962 6.200 1.00 0.57 C ATOM 613 CG GLN A 55 -7.005 6.562 5.256 1.00 0.63 C ATOM 614 CD GLN A 55 -6.556 7.883 4.659 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.894 7.915 3.622 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.922 8.981 5.309 1.00 0.76 N ATOM 0 H GLN A 55 -4.453 5.373 8.385 1.00 0.59 H new ATOM 0 HA GLN A 55 -5.765 7.803 7.322 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.014 5.914 5.687 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.265 4.937 6.430 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.209 5.855 4.451 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.941 6.711 5.794 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.471 8.908 6.166 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.654 9.898 4.952 1.00 0.76 H new ATOM 625 N GLY A 56 -6.773 5.696 9.512 1.00 0.71 N ATOM 626 CA GLY A 56 -7.877 5.376 10.403 1.00 0.78 C ATOM 627 C GLY A 56 -8.940 4.494 9.778 1.00 0.77 C ATOM 628 O GLY A 56 -10.110 4.862 9.744 1.00 0.82 O ATOM 0 H GLY A 56 -5.871 5.299 9.776 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.482 4.879 11.289 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.341 6.304 10.738 1.00 0.78 H new ATOM 632 N VAL A 57 -8.540 3.323 9.299 1.00 0.73 N ATOM 633 CA VAL A 57 -9.464 2.396 8.653 1.00 0.74 C ATOM 634 C VAL A 57 -9.022 0.952 8.880 1.00 0.73 C ATOM 635 O VAL A 57 -7.907 0.585 8.524 1.00 0.68 O ATOM 636 CB VAL A 57 -9.509 2.650 7.135 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.372 1.613 6.456 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.035 4.045 6.857 1.00 0.71 C ATOM 0 H VAL A 57 -7.577 2.990 9.346 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.450 2.557 9.089 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.499 2.572 6.734 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.395 1.805 5.383 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -9.960 0.621 6.639 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.385 1.664 6.855 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.063 4.215 5.781 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.040 4.143 7.266 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.380 4.781 7.324 1.00 0.71 H new ATOM 648 N PRO A 58 -9.899 0.110 9.448 1.00 0.80 N ATOM 649 CA PRO A 58 -9.567 -1.297 9.708 1.00 0.82 C ATOM 650 C PRO A 58 -8.930 -2.043 8.533 1.00 0.76 C ATOM 651 O PRO A 58 -9.349 -1.897 7.386 1.00 0.73 O ATOM 652 CB PRO A 58 -10.908 -1.898 10.135 1.00 0.91 C ATOM 653 CG PRO A 58 -11.912 -1.012 9.474 1.00 0.90 C ATOM 654 CD PRO A 58 -11.326 0.352 9.704 1.00 0.87 C ATOM 0 HA PRO A 58 -8.787 -1.385 10.464 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.007 -2.933 9.806 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.022 -1.896 11.219 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.018 -1.237 8.413 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -12.901 -1.112 9.921 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -11.743 1.096 9.026 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.505 0.709 10.718 1.00 0.87 H new ATOM 662 N MET A 59 -7.914 -2.844 8.849 1.00 0.76 N ATOM 663 CA MET A 59 -7.165 -3.630 7.867 1.00 0.72 C ATOM 664 C MET A 59 -8.037 -4.249 6.771 1.00 0.73 C ATOM 665 O MET A 59 -7.608 -4.385 5.618 1.00 0.69 O ATOM 666 CB MET A 59 -6.402 -4.744 8.593 1.00 0.77 C ATOM 667 CG MET A 59 -5.348 -5.465 7.757 1.00 0.74 C ATOM 668 SD MET A 59 -3.888 -4.443 7.466 1.00 0.66 S ATOM 669 CE MET A 59 -3.486 -3.959 9.165 1.00 0.73 C ATOM 0 H MET A 59 -7.583 -2.968 9.806 1.00 0.76 H new ATOM 0 HA MET A 59 -6.486 -2.939 7.368 1.00 0.72 H new ATOM 0 HB2 MET A 59 -5.916 -4.317 9.470 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.121 -5.479 8.953 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.051 -6.383 8.264 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.782 -5.755 6.800 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.441 -3.654 9.219 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.123 -3.127 9.467 1.00 0.73 H new ATOM 0 HE3 MET A 59 -3.652 -4.804 9.833 1.00 0.73 H new ATOM 679 N ASN A 60 -9.257 -4.629 7.137 1.00 0.80 N ATOM 680 CA ASN A 60 -10.189 -5.253 6.204 1.00 0.84 C ATOM 681 C ASN A 60 -10.909 -4.247 5.321 1.00 0.82 C ATOM 682 O ASN A 60 -10.855 -4.330 4.097 1.00 0.80 O ATOM 683 CB ASN A 60 -11.229 -6.075 6.970 1.00 0.93 C ATOM 684 CG ASN A 60 -12.069 -5.225 7.911 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.560 -4.661 8.880 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.364 -5.125 7.623 1.00 1.01 N ATOM 0 H ASN A 60 -9.626 -4.514 8.081 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.592 -5.894 5.555 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.884 -6.579 6.259 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.723 -6.852 7.543 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -13.976 -4.564 8.215 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.744 -5.609 6.810 1.00 1.01 H new ATOM 693 N SER A 61 -11.590 -3.303 5.963 1.00 0.84 N ATOM 694 CA SER A 61 -12.359 -2.267 5.290 1.00 0.84 C ATOM 695 C SER A 61 -11.966 -2.006 3.837 1.00 0.80 C ATOM 696 O SER A 61 -12.835 -1.839 2.987 1.00 0.85 O ATOM 697 CB SER A 61 -12.277 -0.963 6.093 1.00 0.83 C ATOM 698 OG SER A 61 -13.139 0.040 5.573 1.00 0.85 O ATOM 0 H SER A 61 -11.622 -3.237 6.980 1.00 0.84 H new ATOM 0 HA SER A 61 -13.381 -2.644 5.247 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.538 -1.161 7.133 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.250 -0.597 6.086 1.00 0.83 H new ATOM 0 HG SER A 61 -13.307 0.716 6.262 1.00 0.85 H new ATOM 704 N LEU A 62 -10.672 -1.978 3.541 1.00 0.73 N ATOM 705 CA LEU A 62 -10.232 -1.707 2.176 1.00 0.70 C ATOM 706 C LEU A 62 -9.862 -2.954 1.373 1.00 0.72 C ATOM 707 O LEU A 62 -10.263 -4.068 1.702 1.00 0.77 O ATOM 708 CB LEU A 62 -9.031 -0.763 2.196 1.00 0.62 C ATOM 709 CG LEU A 62 -9.079 0.410 3.174 1.00 0.61 C ATOM 710 CD1 LEU A 62 -7.817 1.231 3.004 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.317 1.259 2.929 1.00 0.67 C ATOM 0 H LEU A 62 -9.921 -2.136 4.213 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.089 -1.255 1.677 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.142 -1.353 2.420 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -8.902 -0.360 1.192 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.135 0.038 4.197 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -7.835 2.073 3.695 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -6.947 0.608 3.213 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -7.760 1.603 1.981 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.334 2.089 3.635 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.296 1.648 1.911 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.210 0.649 3.065 1.00 0.67 H new ATOM 723 N ARG A 63 -9.099 -2.732 0.306 1.00 0.69 N ATOM 724 CA ARG A 63 -8.616 -3.783 -0.589 1.00 0.72 C ATOM 725 C ARG A 63 -7.613 -3.116 -1.527 1.00 0.69 C ATOM 726 O ARG A 63 -7.893 -2.040 -2.062 1.00 0.70 O ATOM 727 CB ARG A 63 -9.764 -4.383 -1.404 1.00 0.82 C ATOM 728 CG ARG A 63 -9.305 -5.361 -2.475 1.00 0.86 C ATOM 729 CD ARG A 63 -10.419 -5.696 -3.465 1.00 0.95 C ATOM 730 NE ARG A 63 -11.401 -6.643 -2.936 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.452 -7.084 -3.625 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.659 -6.658 -4.866 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.290 -7.957 -3.082 1.00 1.14 N ATOM 0 H ARG A 63 -8.792 -1.798 0.033 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.165 -4.596 -0.019 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.450 -4.893 -0.728 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.323 -3.576 -1.877 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.458 -4.936 -3.014 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -8.954 -6.278 -2.001 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -10.930 -4.776 -3.751 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -9.977 -6.110 -4.371 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.273 -6.985 -1.984 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -12.013 -5.993 -5.291 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.464 -6.996 -5.394 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.131 -8.294 -2.132 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.093 -8.292 -3.614 1.00 1.14 H new ATOM 747 N PHE A 64 -6.456 -3.740 -1.725 1.00 0.66 N ATOM 748 CA PHE A 64 -5.420 -3.168 -2.585 1.00 0.64 C ATOM 749 C PHE A 64 -5.200 -4.007 -3.836 1.00 0.72 C ATOM 750 O PHE A 64 -5.242 -5.235 -3.778 1.00 0.75 O ATOM 751 CB PHE A 64 -4.108 -3.042 -1.806 1.00 0.56 C ATOM 752 CG PHE A 64 -4.250 -2.332 -0.490 1.00 0.50 C ATOM 753 CD1 PHE A 64 -4.989 -2.895 0.548 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.669 -1.087 -0.291 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.151 -2.230 1.762 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.824 -0.413 0.918 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.569 -0.988 1.947 1.00 0.42 C ATOM 0 H PHE A 64 -6.211 -4.637 -1.305 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.757 -2.181 -2.901 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.704 -4.039 -1.629 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.382 -2.509 -2.419 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.445 -3.864 0.409 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.090 -0.636 -1.083 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.728 -2.682 2.555 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.367 0.555 1.059 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.691 -0.466 2.885 1.00 0.42 H new ATOM 767 N LEU A 65 -4.955 -3.344 -4.962 1.00 0.75 N ATOM 768 CA LEU A 65 -4.751 -4.046 -6.225 1.00 0.83 C ATOM 769 C LEU A 65 -3.499 -3.611 -6.984 1.00 0.84 C ATOM 770 O LEU A 65 -2.954 -2.529 -6.751 1.00 0.80 O ATOM 771 CB LEU A 65 -5.961 -3.840 -7.137 1.00 0.92 C ATOM 772 CG LEU A 65 -7.359 -4.029 -6.549 1.00 0.93 C ATOM 773 CD1 LEU A 65 -8.386 -3.744 -7.632 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.523 -5.442 -6.006 1.00 0.94 C ATOM 0 H LEU A 65 -4.893 -2.328 -5.026 1.00 0.75 H new ATOM 0 HA LEU A 65 -4.621 -5.095 -5.960 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -5.905 -2.828 -7.539 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -5.861 -4.524 -7.980 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.506 -3.338 -5.719 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.389 -3.875 -7.226 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -8.268 -2.719 -7.984 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.238 -4.433 -8.464 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.524 -5.558 -5.591 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.378 -6.161 -6.813 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -6.784 -5.620 -5.225 1.00 0.94 H new ATOM 786 N PHE A 66 -3.062 -4.472 -7.898 1.00 0.91 N ATOM 787 CA PHE A 66 -1.898 -4.210 -8.739 1.00 0.94 C ATOM 788 C PHE A 66 -2.090 -4.952 -10.062 1.00 1.04 C ATOM 789 O PHE A 66 -2.631 -6.060 -10.084 1.00 1.07 O ATOM 790 CB PHE A 66 -0.618 -4.683 -8.051 1.00 0.89 C ATOM 791 CG PHE A 66 0.618 -4.454 -8.868 1.00 0.93 C ATOM 792 CD1 PHE A 66 0.936 -3.182 -9.325 1.00 0.94 C ATOM 793 CD2 PHE A 66 1.457 -5.512 -9.200 1.00 0.97 C ATOM 794 CE1 PHE A 66 2.069 -2.965 -10.108 1.00 0.99 C ATOM 795 CE2 PHE A 66 2.594 -5.308 -9.983 1.00 1.02 C ATOM 796 CZ PHE A 66 2.898 -4.031 -10.436 1.00 1.03 C ATOM 0 H PHE A 66 -3.506 -5.373 -8.077 1.00 0.91 H new ATOM 0 HA PHE A 66 -1.804 -3.139 -8.916 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -0.515 -4.166 -7.097 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -0.706 -5.747 -7.829 1.00 0.89 H new ATOM 0 HD1 PHE A 66 0.297 -2.349 -9.070 1.00 0.94 H new ATOM 0 HD2 PHE A 66 1.225 -6.506 -8.847 1.00 0.97 H new ATOM 0 HE1 PHE A 66 2.302 -1.971 -10.459 1.00 0.99 H new ATOM 0 HE2 PHE A 66 3.235 -6.140 -10.236 1.00 1.02 H new ATOM 0 HZ PHE A 66 3.777 -3.867 -11.042 1.00 1.03 H new ATOM 806 N GLU A 67 -1.650 -4.343 -11.160 1.00 1.10 N ATOM 807 CA GLU A 67 -1.805 -4.947 -12.481 1.00 1.20 C ATOM 808 C GLU A 67 -3.251 -5.409 -12.635 1.00 1.24 C ATOM 809 O GLU A 67 -3.537 -6.383 -13.334 1.00 1.30 O ATOM 810 CB GLU A 67 -0.865 -6.145 -12.650 1.00 1.22 C ATOM 811 CG GLU A 67 0.610 -5.796 -12.818 1.00 1.21 C ATOM 812 CD GLU A 67 1.487 -7.032 -13.022 1.00 1.25 C ATOM 813 OE1 GLU A 67 1.526 -7.896 -12.117 1.00 1.21 O ATOM 814 OE2 GLU A 67 2.138 -7.140 -14.086 1.00 1.32 O ATOM 0 H GLU A 67 -1.185 -3.435 -11.162 1.00 1.10 H new ATOM 0 HA GLU A 67 -1.554 -4.209 -13.243 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -0.971 -6.795 -11.781 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -1.187 -6.719 -13.519 1.00 1.22 H new ATOM 0 HG2 GLU A 67 0.727 -5.128 -13.671 1.00 1.21 H new ATOM 0 HG3 GLU A 67 0.954 -5.252 -11.938 1.00 1.21 H new ATOM 821 N GLY A 68 -4.159 -4.706 -11.970 1.00 1.20 N ATOM 822 CA GLY A 68 -5.558 -5.068 -12.042 1.00 1.24 C ATOM 823 C GLY A 68 -5.920 -6.129 -11.021 1.00 1.20 C ATOM 824 O GLY A 68 -6.936 -6.012 -10.336 1.00 1.18 O ATOM 0 H GLY A 68 -3.952 -3.896 -11.386 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -6.171 -4.182 -11.878 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -5.787 -5.434 -13.043 1.00 1.24 H new ATOM 828 N GLN A 69 -5.090 -7.164 -10.906 1.00 1.20 N ATOM 829 CA GLN A 69 -5.361 -8.242 -9.960 1.00 1.17 C ATOM 830 C GLN A 69 -5.037 -7.906 -8.507 1.00 1.07 C ATOM 831 O GLN A 69 -4.120 -7.132 -8.217 1.00 1.01 O ATOM 832 CB GLN A 69 -4.631 -9.521 -10.383 1.00 1.22 C ATOM 833 CG GLN A 69 -5.191 -10.139 -11.658 1.00 1.32 C ATOM 834 CD GLN A 69 -4.751 -11.578 -11.868 1.00 1.37 C ATOM 835 OE1 GLN A 69 -3.559 -11.870 -11.948 1.00 1.36 O ATOM 836 NE2 GLN A 69 -5.720 -12.483 -11.961 1.00 1.43 N ATOM 0 H GLN A 69 -4.234 -7.278 -11.449 1.00 1.20 H new ATOM 0 HA GLN A 69 -6.440 -8.395 -9.994 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -3.574 -9.297 -10.529 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -4.693 -10.251 -9.576 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -6.280 -10.100 -11.625 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -4.876 -9.541 -12.513 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -6.696 -12.195 -11.889 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -5.488 -13.466 -12.105 1.00 1.43 H new ATOM 845 N ARG A 70 -5.806 -8.505 -7.604 1.00 1.06 N ATOM 846 CA ARG A 70 -5.667 -8.296 -6.169 1.00 0.98 C ATOM 847 C ARG A 70 -4.250 -8.514 -5.650 1.00 0.93 C ATOM 848 O ARG A 70 -3.390 -9.039 -6.357 1.00 0.97 O ATOM 849 CB ARG A 70 -6.639 -9.213 -5.430 1.00 1.01 C ATOM 850 CG ARG A 70 -6.799 -8.903 -3.964 1.00 0.94 C ATOM 851 CD ARG A 70 -8.087 -9.495 -3.443 1.00 0.99 C ATOM 852 NE ARG A 70 -8.428 -8.969 -2.125 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.617 -9.110 -1.549 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.584 -9.766 -2.178 1.00 1.06 N ATOM 855 NH2 ARG A 70 -9.842 -8.593 -0.347 1.00 0.94 N ATOM 0 H ARG A 70 -6.551 -9.156 -7.852 1.00 1.06 H new ATOM 0 HA ARG A 70 -5.900 -7.248 -5.979 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.615 -9.149 -5.910 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -6.298 -10.243 -5.536 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -5.954 -9.305 -3.406 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.798 -7.824 -3.811 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -8.896 -9.279 -4.141 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -7.993 -10.580 -3.389 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.707 -8.460 -1.613 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.414 -10.161 -3.103 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.497 -9.875 -1.737 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.101 -8.086 0.137 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.756 -8.703 0.093 1.00 0.94 H new ATOM 869 N ILE A 71 -4.014 -8.099 -4.410 1.00 0.85 N ATOM 870 CA ILE A 71 -2.703 -8.238 -3.784 1.00 0.81 C ATOM 871 C ILE A 71 -2.731 -9.138 -2.553 1.00 0.81 C ATOM 872 O ILE A 71 -3.507 -8.918 -1.618 1.00 0.79 O ATOM 873 CB ILE A 71 -2.125 -6.863 -3.377 1.00 0.73 C ATOM 874 CG1 ILE A 71 -1.725 -6.082 -4.629 1.00 0.75 C ATOM 875 CG2 ILE A 71 -0.931 -7.050 -2.454 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.135 -4.715 -4.342 1.00 0.68 C ATOM 0 H ILE A 71 -4.718 -7.661 -3.815 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.066 -8.701 -4.537 1.00 0.81 H new ATOM 0 HB ILE A 71 -2.886 -6.296 -2.840 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -1.000 -6.668 -5.194 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.602 -5.961 -5.265 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.532 -6.075 -2.174 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.244 -7.585 -1.558 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.160 -7.624 -2.968 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -0.877 -4.225 -5.281 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -1.865 -4.109 -3.805 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.238 -4.826 -3.733 1.00 0.68 H new ATOM 888 N ALA A 72 -1.864 -10.150 -2.570 1.00 0.85 N ATOM 889 CA ALA A 72 -1.749 -11.105 -1.475 1.00 0.88 C ATOM 890 C ALA A 72 -1.233 -10.398 -0.237 1.00 0.82 C ATOM 891 O ALA A 72 -0.515 -9.404 -0.331 1.00 0.77 O ATOM 892 CB ALA A 72 -0.805 -12.247 -1.860 1.00 0.95 C ATOM 0 H ALA A 72 -1.224 -10.328 -3.344 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.733 -11.526 -1.266 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.730 -12.952 -1.032 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -1.195 -12.760 -2.739 1.00 0.95 H new ATOM 0 HB3 ALA A 72 0.182 -11.843 -2.084 1.00 0.95 H new ATOM 898 N ASP A 73 -1.598 -10.924 0.924 1.00 0.85 N ATOM 899 CA ASP A 73 -1.181 -10.344 2.188 1.00 0.81 C ATOM 900 C ASP A 73 0.299 -10.624 2.472 1.00 0.84 C ATOM 901 O ASP A 73 0.940 -9.908 3.243 1.00 0.81 O ATOM 902 CB ASP A 73 -2.050 -10.907 3.307 1.00 0.86 C ATOM 903 CG ASP A 73 -2.103 -10.001 4.508 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.513 -8.831 4.346 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.738 -10.460 5.612 1.00 0.88 O ATOM 0 H ASP A 73 -2.184 -11.754 1.014 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.304 -9.262 2.133 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -3.061 -11.067 2.932 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.664 -11.881 3.608 1.00 0.86 H new ATOM 910 N ASN A 74 0.832 -11.665 1.839 1.00 0.90 N ATOM 911 CA ASN A 74 2.233 -12.054 2.007 1.00 0.94 C ATOM 912 C ASN A 74 3.055 -11.638 0.799 1.00 0.92 C ATOM 913 O ASN A 74 4.263 -11.859 0.754 1.00 0.95 O ATOM 914 CB ASN A 74 2.340 -13.565 2.201 1.00 1.03 C ATOM 915 CG ASN A 74 1.802 -14.019 3.541 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.551 -13.065 4.431 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 1.621 -15.214 3.777 1.00 1.02 N flip ATOM 0 H ASN A 74 0.310 -12.262 1.198 1.00 0.90 H new ATOM 0 HA ASN A 74 2.623 -11.547 2.890 1.00 0.94 H new ATOM 0 HB2 ASN A 74 1.793 -14.070 1.404 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.384 -13.866 2.112 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.828 -15.912 3.063 1.00 1.02 H new ATOM 0 HD22 ASN A 74 1.264 -15.506 4.687 1.00 1.02 H new ATOM 924 N HIS A 75 2.385 -11.035 -0.177 1.00 0.88 N ATOM 925 CA HIS A 75 3.027 -10.570 -1.402 1.00 0.87 C ATOM 926 C HIS A 75 4.225 -9.662 -1.109 1.00 0.84 C ATOM 927 O HIS A 75 4.433 -9.238 0.029 1.00 0.82 O ATOM 928 CB HIS A 75 2.013 -9.806 -2.261 1.00 0.83 C ATOM 929 CG HIS A 75 1.857 -10.351 -3.645 1.00 0.89 C ATOM 930 ND1 HIS A 75 0.761 -10.770 -4.319 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 2.924 -10.518 -4.504 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 1.180 -11.183 -5.560 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 2.489 -11.022 -5.647 1.00 0.99 N flip ATOM 0 H HIS A 75 1.382 -10.855 -0.142 1.00 0.88 H new ATOM 0 HA HIS A 75 3.390 -11.448 -1.937 1.00 0.87 H new ATOM 0 HB2 HIS A 75 1.044 -9.824 -1.763 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.320 -8.762 -2.325 1.00 0.83 H new ATOM 0 HD2 HIS A 75 3.952 -10.275 -4.279 1.00 0.93 H new ATOM 0 HE1 HIS A 75 0.543 -11.576 -6.339 1.00 1.00 H new ATOM 0 HE2 HIS A 75 3.066 -11.248 -6.458 1.00 0.99 H new ATOM 941 N THR A 76 5.001 -9.371 -2.151 1.00 0.86 N ATOM 942 CA THR A 76 6.178 -8.512 -2.061 1.00 0.86 C ATOM 943 C THR A 76 6.721 -8.432 -3.473 1.00 0.90 C ATOM 944 O THR A 76 6.620 -9.402 -4.217 1.00 0.95 O ATOM 945 CB THR A 76 7.272 -9.117 -1.149 1.00 0.91 C ATOM 946 OG1 THR A 76 6.802 -9.165 0.203 1.00 0.89 O ATOM 947 CG2 THR A 76 8.542 -8.276 -1.198 1.00 0.92 C ATOM 0 H THR A 76 4.828 -9.729 -3.090 1.00 0.86 H new ATOM 0 HA THR A 76 5.907 -7.544 -1.639 1.00 0.86 H new ATOM 0 HB THR A 76 7.495 -10.123 -1.506 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.948 -8.690 0.269 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.297 -8.720 -0.550 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.917 -8.242 -2.221 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.322 -7.264 -0.858 1.00 0.92 H new ATOM 955 N PRO A 77 7.293 -7.277 -3.869 1.00 0.88 N ATOM 956 CA PRO A 77 7.849 -7.118 -5.219 1.00 0.94 C ATOM 957 C PRO A 77 8.701 -8.323 -5.602 1.00 1.02 C ATOM 958 O PRO A 77 9.072 -8.505 -6.763 1.00 1.08 O ATOM 959 CB PRO A 77 8.662 -5.836 -5.103 1.00 0.93 C ATOM 960 CG PRO A 77 7.828 -5.027 -4.177 1.00 0.84 C ATOM 961 CD PRO A 77 7.443 -6.029 -3.099 1.00 0.83 C ATOM 0 HA PRO A 77 7.095 -7.058 -6.004 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.658 -6.019 -4.701 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.793 -5.347 -6.068 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.384 -4.185 -3.765 1.00 0.84 H new ATOM 0 HG3 PRO A 77 6.951 -4.616 -4.678 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.211 -6.115 -2.331 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.518 -5.749 -2.595 1.00 0.83 H new ATOM 969 N LYS A 78 9.009 -9.137 -4.595 1.00 1.03 N ATOM 970 CA LYS A 78 9.783 -10.355 -4.770 1.00 1.11 C ATOM 971 C LYS A 78 8.975 -11.254 -5.699 1.00 1.14 C ATOM 972 O LYS A 78 9.515 -12.145 -6.357 1.00 1.21 O ATOM 973 CB LYS A 78 9.976 -11.036 -3.409 1.00 1.12 C ATOM 974 CG LYS A 78 10.709 -12.370 -3.448 1.00 1.20 C ATOM 975 CD LYS A 78 10.747 -13.008 -2.063 1.00 1.22 C ATOM 976 CE LYS A 78 11.376 -14.393 -2.099 1.00 1.31 C ATOM 977 NZ LYS A 78 11.328 -15.061 -0.766 1.00 1.33 N ATOM 0 H LYS A 78 8.725 -8.966 -3.630 1.00 1.03 H new ATOM 0 HA LYS A 78 10.768 -10.149 -5.189 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.525 -10.357 -2.756 1.00 1.12 H new ATOM 0 HB3 LYS A 78 8.997 -11.191 -2.957 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.214 -13.042 -4.149 1.00 1.20 H new ATOM 0 HG3 LYS A 78 11.725 -12.221 -3.813 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.311 -12.369 -1.383 1.00 1.22 H new ATOM 0 HD3 LYS A 78 9.734 -13.078 -1.667 1.00 1.22 H new ATOM 0 HE2 LYS A 78 10.856 -15.009 -2.833 1.00 1.31 H new ATOM 0 HE3 LYS A 78 12.412 -14.313 -2.428 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 11.766 -16.002 -0.833 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.846 -14.486 -0.071 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.338 -15.161 -0.463 1.00 1.33 H new ATOM 991 N GLU A 79 7.671 -10.997 -5.749 1.00 1.09 N ATOM 992 CA GLU A 79 6.754 -11.763 -6.576 1.00 1.13 C ATOM 993 C GLU A 79 6.122 -10.910 -7.674 1.00 1.12 C ATOM 994 O GLU A 79 5.839 -11.406 -8.763 1.00 1.18 O ATOM 995 CB GLU A 79 5.644 -12.352 -5.705 1.00 1.10 C ATOM 996 CG GLU A 79 6.139 -13.097 -4.481 1.00 1.12 C ATOM 997 CD GLU A 79 7.016 -14.278 -4.838 1.00 1.20 C ATOM 998 OE1 GLU A 79 6.555 -15.151 -5.603 1.00 1.25 O ATOM 999 OE2 GLU A 79 8.164 -14.335 -4.350 1.00 1.23 O ATOM 0 H GLU A 79 7.224 -10.251 -5.216 1.00 1.09 H new ATOM 0 HA GLU A 79 7.330 -12.556 -7.052 1.00 1.13 H new ATOM 0 HB2 GLU A 79 4.985 -11.546 -5.383 1.00 1.10 H new ATOM 0 HB3 GLU A 79 5.045 -13.031 -6.311 1.00 1.10 H new ATOM 0 HG2 GLU A 79 6.699 -12.412 -3.844 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.284 -13.445 -3.901 1.00 1.12 H new ATOM 1006 N LEU A 80 5.907 -9.627 -7.384 1.00 1.06 N ATOM 1007 CA LEU A 80 5.285 -8.706 -8.335 1.00 1.05 C ATOM 1008 C LEU A 80 6.257 -7.994 -9.260 1.00 1.10 C ATOM 1009 O LEU A 80 5.842 -7.366 -10.236 1.00 1.12 O ATOM 1010 CB LEU A 80 4.459 -7.662 -7.588 1.00 0.97 C ATOM 1011 CG LEU A 80 3.197 -8.194 -6.919 1.00 0.94 C ATOM 1012 CD1 LEU A 80 2.515 -7.099 -6.118 1.00 0.85 C ATOM 1013 CD2 LEU A 80 2.271 -8.735 -7.990 1.00 1.00 C ATOM 0 H LEU A 80 6.156 -9.200 -6.492 1.00 1.06 H new ATOM 0 HA LEU A 80 4.658 -9.332 -8.970 1.00 1.05 H new ATOM 0 HB2 LEU A 80 5.088 -7.200 -6.827 1.00 0.97 H new ATOM 0 HB3 LEU A 80 4.177 -6.876 -8.288 1.00 0.97 H new ATOM 0 HG LEU A 80 3.457 -8.994 -6.226 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.616 -7.498 -5.648 1.00 0.85 H new ATOM 0 HD12 LEU A 80 3.195 -6.734 -5.349 1.00 0.85 H new ATOM 0 HD13 LEU A 80 2.243 -6.278 -6.782 1.00 0.85 H new ATOM 0 HD21 LEU A 80 1.363 -9.119 -7.526 1.00 1.00 H new ATOM 0 HD22 LEU A 80 2.013 -7.936 -8.685 1.00 1.00 H new ATOM 0 HD23 LEU A 80 2.770 -9.539 -8.531 1.00 1.00 H new ATOM 1025 N GLY A 81 7.546 -8.085 -8.952 1.00 1.11 N ATOM 1026 CA GLY A 81 8.544 -7.433 -9.778 1.00 1.16 C ATOM 1027 C GLY A 81 8.206 -5.973 -10.015 1.00 1.13 C ATOM 1028 O GLY A 81 8.547 -5.399 -11.047 1.00 1.18 O ATOM 0 H GLY A 81 7.916 -8.595 -8.150 1.00 1.11 H new ATOM 0 HA2 GLY A 81 9.520 -7.508 -9.298 1.00 1.16 H new ATOM 0 HA3 GLY A 81 8.619 -7.950 -10.735 1.00 1.16 H new ATOM 1032 N MET A 82 7.524 -5.374 -9.048 1.00 1.05 N ATOM 1033 CA MET A 82 7.143 -3.979 -9.157 1.00 1.02 C ATOM 1034 C MET A 82 8.382 -3.096 -9.221 1.00 1.05 C ATOM 1035 O MET A 82 9.178 -3.072 -8.283 1.00 1.02 O ATOM 1036 CB MET A 82 6.291 -3.569 -7.952 1.00 0.93 C ATOM 1037 CG MET A 82 5.041 -4.410 -7.755 1.00 0.90 C ATOM 1038 SD MET A 82 3.945 -3.758 -6.469 1.00 0.80 S ATOM 1039 CE MET A 82 4.556 -4.609 -5.019 1.00 0.76 C ATOM 0 H MET A 82 7.227 -5.831 -8.186 1.00 1.05 H new ATOM 0 HA MET A 82 6.563 -3.851 -10.071 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.902 -3.631 -7.052 1.00 0.93 H new ATOM 0 HB3 MET A 82 5.998 -2.525 -8.067 1.00 0.93 H new ATOM 0 HG2 MET A 82 4.495 -4.465 -8.697 1.00 0.90 H new ATOM 0 HG3 MET A 82 5.332 -5.428 -7.495 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.715 -4.974 -4.430 1.00 0.76 H new ATOM 0 HE2 MET A 82 5.176 -5.451 -5.326 1.00 0.76 H new ATOM 0 HE3 MET A 82 5.150 -3.921 -4.417 1.00 0.76 H new ATOM 1049 N GLU A 83 8.552 -2.380 -10.331 1.00 1.11 N ATOM 1050 CA GLU A 83 9.691 -1.481 -10.488 1.00 1.14 C ATOM 1051 C GLU A 83 9.442 -0.261 -9.604 1.00 1.08 C ATOM 1052 O GLU A 83 8.754 -0.355 -8.588 1.00 1.01 O ATOM 1053 CB GLU A 83 9.832 -1.055 -11.947 1.00 1.23 C ATOM 1054 CG GLU A 83 11.104 -1.599 -12.668 1.00 1.31 C ATOM 1055 CD GLU A 83 11.195 -1.216 -14.150 1.00 1.40 C ATOM 1056 OE1 GLU A 83 10.698 -1.991 -15.005 1.00 1.44 O ATOM 1057 OE2 GLU A 83 11.792 -0.157 -14.463 1.00 1.43 O ATOM 0 H GLU A 83 7.919 -2.405 -11.130 1.00 1.11 H new ATOM 0 HA GLU A 83 10.614 -1.982 -10.196 1.00 1.14 H new ATOM 0 HB2 GLU A 83 8.951 -1.388 -12.495 1.00 1.23 H new ATOM 0 HB3 GLU A 83 9.843 0.034 -11.993 1.00 1.23 H new ATOM 0 HG2 GLU A 83 11.989 -1.226 -12.152 1.00 1.31 H new ATOM 0 HG3 GLU A 83 11.120 -2.686 -12.583 1.00 1.31 H new ATOM 1064 N GLU A 84 10.007 0.881 -9.976 1.00 1.12 N ATOM 1065 CA GLU A 84 9.793 2.093 -9.196 1.00 1.08 C ATOM 1066 C GLU A 84 8.652 2.835 -9.872 1.00 1.09 C ATOM 1067 O GLU A 84 8.258 2.486 -10.987 1.00 1.14 O ATOM 1068 CB GLU A 84 11.042 2.982 -9.191 1.00 1.14 C ATOM 1069 CG GLU A 84 12.357 2.273 -8.881 1.00 1.17 C ATOM 1070 CD GLU A 84 13.010 1.672 -10.119 1.00 1.25 C ATOM 1071 OE1 GLU A 84 13.312 2.435 -11.063 1.00 1.31 O ATOM 1072 OE2 GLU A 84 13.226 0.441 -10.146 1.00 1.25 O ATOM 0 H GLU A 84 10.604 0.993 -10.795 1.00 1.12 H new ATOM 0 HA GLU A 84 9.569 1.842 -8.159 1.00 1.08 H new ATOM 0 HB2 GLU A 84 11.129 3.460 -10.167 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.897 3.776 -8.459 1.00 1.14 H new ATOM 0 HG2 GLU A 84 13.046 2.981 -8.420 1.00 1.17 H new ATOM 0 HG3 GLU A 84 12.176 1.483 -8.152 1.00 1.17 H new ATOM 1079 N GLU A 85 8.114 3.846 -9.199 1.00 1.05 N ATOM 1080 CA GLU A 85 7.023 4.650 -9.753 1.00 1.07 C ATOM 1081 C GLU A 85 5.717 3.869 -9.907 1.00 1.04 C ATOM 1082 O GLU A 85 4.708 4.419 -10.349 1.00 1.06 O ATOM 1083 CB GLU A 85 7.444 5.222 -11.115 1.00 1.17 C ATOM 1084 CG GLU A 85 6.450 6.195 -11.731 1.00 1.21 C ATOM 1085 CD GLU A 85 6.306 7.464 -10.919 1.00 1.19 C ATOM 1086 OE1 GLU A 85 7.306 8.201 -10.795 1.00 1.22 O ATOM 1087 OE2 GLU A 85 5.197 7.719 -10.404 1.00 1.14 O ATOM 0 H GLU A 85 8.414 4.131 -8.267 1.00 1.05 H new ATOM 0 HA GLU A 85 6.830 5.453 -9.042 1.00 1.07 H new ATOM 0 HB2 GLU A 85 8.403 5.727 -11.001 1.00 1.17 H new ATOM 0 HB3 GLU A 85 7.600 4.395 -11.808 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.772 6.448 -12.741 1.00 1.21 H new ATOM 0 HG3 GLU A 85 5.478 5.710 -11.818 1.00 1.21 H new ATOM 1094 N ASP A 86 5.735 2.591 -9.544 1.00 1.00 N ATOM 1095 CA ASP A 86 4.541 1.759 -9.646 1.00 0.97 C ATOM 1096 C ASP A 86 3.331 2.426 -9.020 1.00 0.92 C ATOM 1097 O ASP A 86 3.437 3.490 -8.408 1.00 0.90 O ATOM 1098 CB ASP A 86 4.766 0.407 -8.970 1.00 0.93 C ATOM 1099 CG ASP A 86 5.109 -0.681 -9.956 1.00 1.00 C ATOM 1100 OD1 ASP A 86 4.297 -0.923 -10.873 1.00 1.05 O ATOM 1101 OD2 ASP A 86 6.187 -1.296 -9.818 1.00 1.01 O ATOM 0 H ASP A 86 6.557 2.111 -9.179 1.00 1.00 H new ATOM 0 HA ASP A 86 4.348 1.615 -10.709 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.571 0.499 -8.240 1.00 0.93 H new ATOM 0 HB3 ASP A 86 3.868 0.125 -8.420 1.00 0.93 H new ATOM 1106 N VAL A 87 2.177 1.789 -9.174 1.00 0.92 N ATOM 1107 CA VAL A 87 0.938 2.314 -8.624 1.00 0.88 C ATOM 1108 C VAL A 87 0.101 1.201 -8.019 1.00 0.83 C ATOM 1109 O VAL A 87 0.128 0.066 -8.487 1.00 0.86 O ATOM 1110 CB VAL A 87 0.097 3.019 -9.714 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.260 3.412 -9.156 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.833 4.244 -10.225 1.00 1.02 C ATOM 0 H VAL A 87 2.075 0.907 -9.676 1.00 0.92 H new ATOM 0 HA VAL A 87 1.212 3.034 -7.852 1.00 0.88 H new ATOM 0 HB VAL A 87 -0.056 2.330 -10.545 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -1.843 3.907 -9.932 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -1.788 2.519 -8.820 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.124 4.092 -8.315 1.00 0.94 H new ATOM 0 HG21 VAL A 87 0.234 4.735 -10.992 1.00 1.02 H new ATOM 0 HG22 VAL A 87 1.004 4.936 -9.400 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.790 3.942 -10.650 1.00 1.02 H new ATOM 1122 N ILE A 88 -0.623 1.533 -6.956 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.504 0.583 -6.301 1.00 0.72 C ATOM 1124 C ILE A 88 -2.847 1.266 -6.122 1.00 0.73 C ATOM 1125 O ILE A 88 -2.913 2.445 -5.769 1.00 0.72 O ATOM 1126 CB ILE A 88 -0.992 0.142 -4.908 1.00 0.62 C ATOM 1127 CG1 ILE A 88 0.293 -0.674 -5.046 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.042 -0.720 -4.221 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.792 -1.264 -3.733 1.00 0.56 C ATOM 0 H ILE A 88 -0.614 2.460 -6.530 1.00 0.76 H new ATOM 0 HA ILE A 88 -1.561 -0.312 -6.920 1.00 0.72 H new ATOM 0 HB ILE A 88 -0.795 1.036 -4.317 1.00 0.62 H new ATOM 0 HG12 ILE A 88 0.124 -1.484 -5.756 1.00 0.63 H new ATOM 0 HG13 ILE A 88 1.072 -0.039 -5.467 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.676 -1.027 -3.241 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -2.962 -0.147 -4.102 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.241 -1.604 -4.828 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.707 -1.829 -3.912 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.995 -0.459 -3.026 1.00 0.56 H new ATOM 0 HD13 ILE A 88 0.032 -1.927 -3.320 1.00 0.56 H new ATOM 1141 N GLU A 89 -3.916 0.522 -6.387 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.266 1.043 -6.249 1.00 0.80 C ATOM 1143 C GLU A 89 -5.890 0.457 -4.994 1.00 0.74 C ATOM 1144 O GLU A 89 -5.663 -0.709 -4.671 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.119 0.652 -7.460 1.00 0.90 C ATOM 1146 CG GLU A 89 -6.620 1.824 -8.291 1.00 0.98 C ATOM 1147 CD GLU A 89 -5.568 2.362 -9.243 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -5.142 1.598 -10.140 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.167 3.539 -9.097 1.00 1.01 O ATOM 0 H GLU A 89 -3.870 -0.448 -6.700 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.224 2.130 -6.185 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -5.534 -0.007 -8.102 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -6.978 0.078 -7.112 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -7.494 1.511 -8.862 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -6.944 2.624 -7.625 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.659 1.268 -4.280 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.331 0.798 -3.077 1.00 0.69 C ATOM 1158 C VAL A 90 -8.814 1.015 -3.307 1.00 0.77 C ATOM 1159 O VAL A 90 -9.225 2.076 -3.780 1.00 0.82 O ATOM 1160 CB VAL A 90 -6.912 1.590 -1.814 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.460 0.909 -0.566 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.407 1.693 -1.736 1.00 0.54 C ATOM 0 H VAL A 90 -6.832 2.246 -4.511 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.068 -0.246 -2.904 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.326 2.596 -1.876 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.160 1.473 0.317 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.548 0.871 -0.620 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.064 -0.105 -0.501 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.126 2.252 -0.843 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -4.976 0.693 -1.688 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.031 2.208 -2.620 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.615 0.009 -2.992 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.048 0.130 -3.166 1.00 0.88 C ATOM 1174 C TYR A 91 -11.747 -0.191 -1.864 1.00 0.87 C ATOM 1175 O TYR A 91 -11.370 -1.129 -1.166 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.546 -0.818 -4.254 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.014 -0.515 -5.634 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -9.712 -0.855 -5.994 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -11.821 0.112 -6.585 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.222 -0.579 -7.271 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.339 0.392 -7.866 1.00 1.13 C ATOM 1182 CZ TYR A 91 -10.040 0.043 -8.204 1.00 1.10 C ATOM 1183 OH TYR A 91 -9.560 0.318 -9.466 1.00 1.15 O ATOM 0 H TYR A 91 -9.300 -0.887 -2.620 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.272 1.154 -3.466 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.268 -1.837 -3.986 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.635 -0.781 -4.281 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.071 -1.340 -5.273 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -12.833 0.385 -6.326 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.209 -0.849 -7.533 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -11.976 0.878 -8.590 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.261 0.754 -9.995 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.755 0.608 -1.532 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.537 0.395 -0.325 1.00 0.92 C ATOM 1195 C GLN A 92 -14.123 -1.004 -0.477 1.00 0.97 C ATOM 1196 O GLN A 92 -14.609 -1.362 -1.556 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.641 1.456 -0.238 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.733 1.209 0.798 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.227 1.177 2.228 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.241 1.833 2.568 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -15.922 0.428 3.082 1.00 1.01 N ATOM 0 H GLN A 92 -13.049 1.412 -2.086 1.00 0.91 H new ATOM 0 HA GLN A 92 -12.946 0.478 0.587 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.176 2.418 -0.022 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.111 1.542 -1.218 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.489 1.989 0.708 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.224 0.262 0.575 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.732 -0.099 2.756 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.644 0.381 4.062 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.053 -1.808 0.578 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.579 -3.161 0.493 1.00 1.00 C ATOM 1212 C GLU A 93 -16.091 -3.146 0.646 1.00 1.09 C ATOM 1213 O GLU A 93 -16.649 -2.378 1.433 1.00 1.10 O ATOM 1214 CB GLU A 93 -13.945 -4.069 1.550 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.108 -5.554 1.231 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.492 -5.935 -0.115 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.255 -6.129 -0.177 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.251 -6.029 -1.109 1.00 1.08 O ATOM 0 H GLU A 93 -13.648 -1.554 1.479 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.326 -3.562 -0.488 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.884 -3.835 1.634 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.396 -3.859 2.520 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.643 -6.145 2.020 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.168 -5.807 1.226 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.741 -4.018 -0.119 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.193 -4.114 -0.131 1.00 1.25 C ATOM 1227 C GLN A 94 -18.603 -5.528 -0.507 1.00 1.31 C ATOM 1228 O GLN A 94 -17.762 -6.343 -0.887 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.727 -3.155 -1.178 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.211 -3.502 -2.562 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.496 -2.433 -3.578 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -17.946 -1.329 -3.513 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.364 -2.748 -4.532 1.00 1.42 N ATOM 0 H GLN A 94 -16.276 -4.675 -0.745 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.591 -3.868 0.853 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.817 -3.183 -1.177 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.434 -2.136 -0.924 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.135 -3.670 -2.511 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.665 -4.437 -2.889 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -19.794 -3.673 -4.545 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.601 -2.065 -5.251 1.00 1.42 H new ATOM 1242 N THR A 95 -19.905 -5.797 -0.414 1.00 1.39 N ATOM 1243 CA THR A 95 -20.481 -7.096 -0.754 1.00 1.45 C ATOM 1244 C THR A 95 -21.869 -6.860 -1.342 1.00 1.54 C ATOM 1245 O THR A 95 -22.415 -5.761 -1.231 1.00 1.55 O ATOM 1246 CB THR A 95 -20.639 -7.993 0.490 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.557 -7.383 1.407 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.298 -8.192 1.184 1.00 1.39 C ATOM 0 H THR A 95 -20.594 -5.114 -0.098 1.00 1.39 H new ATOM 0 HA THR A 95 -19.815 -7.594 -1.459 1.00 1.45 H new ATOM 0 HB THR A 95 -21.018 -8.964 0.171 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.659 -7.954 2.197 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.432 -8.828 2.059 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.599 -8.666 0.495 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.902 -7.225 1.495 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.439 -7.887 -1.966 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.764 -7.744 -2.547 1.00 1.70 C ATOM 1258 C GLY A 96 -24.824 -7.531 -1.482 1.00 1.74 C ATOM 1259 O GLY A 96 -24.507 -7.284 -0.319 1.00 1.69 O ATOM 0 H GLY A 96 -22.013 -8.807 -2.080 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.769 -6.902 -3.239 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -24.005 -8.635 -3.127 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.087 -7.627 -1.878 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.208 -7.450 -0.954 1.00 1.87 C ATOM 1265 C GLY A 97 -28.427 -8.203 -1.480 1.00 1.97 C ATOM 1266 O GLY A 97 -28.396 -8.743 -2.589 1.00 2.00 O ATOM 0 H GLY A 97 -26.365 -7.828 -2.839 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.939 -7.819 0.036 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.440 -6.391 -0.847 1.00 1.87 H new