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 147:sc= -2.38! USER MOD Single : A 53 GLN : amide:sc= -0.592 K(o=-0.59,f=-1.4!) USER MOD Single : A 55 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.083) USER MOD Single : A 59 MET CE :methyl 151:sc= -0.493 (180deg=-1.78!) USER MOD Single : A 60 ASN : amide:sc= -4.33! C(o=-4.3!,f=-9.1!) 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=-0.00677 F(o=-2!,f=-0.0068) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.6! C(o=-9.1!,f=-5.6!) USER MOD Single : A 76 THR OG1 : rot -10:sc= 0.655 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -134:sc= -3.67! (180deg=-9.51!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.45) 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 -3.787 2.259 6.680 1.00 0.45 N ATOM 557 CA CYS A 52 -4.944 2.185 7.570 1.00 0.49 C ATOM 558 C CYS A 52 -4.807 3.112 8.780 1.00 0.56 C ATOM 559 O CYS A 52 -5.782 3.739 9.194 1.00 0.60 O ATOM 560 CB CYS A 52 -5.156 0.744 8.037 1.00 0.53 C ATOM 561 SG CYS A 52 -5.821 -0.349 6.760 1.00 0.50 S ATOM 0 HA CYS A 52 -5.812 2.519 7.001 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -4.205 0.342 8.386 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.834 0.745 8.890 1.00 0.53 H new ATOM 0 HG CYS A 52 -5.349 -1.549 6.927 1.00 0.50 H new ATOM 567 N GLN A 53 -3.607 3.195 9.352 1.00 0.58 N ATOM 568 CA GLN A 53 -3.375 4.050 10.517 1.00 0.67 C ATOM 569 C GLN A 53 -3.252 5.525 10.127 1.00 0.67 C ATOM 570 O GLN A 53 -3.582 6.410 10.915 1.00 0.74 O ATOM 571 CB GLN A 53 -2.133 3.591 11.297 1.00 0.72 C ATOM 572 CG GLN A 53 -0.844 3.587 10.485 1.00 0.73 C ATOM 573 CD GLN A 53 -0.029 4.856 10.658 1.00 0.77 C ATOM 574 OE1 GLN A 53 -0.058 5.492 11.713 1.00 0.81 O ATOM 575 NE2 GLN A 53 0.703 5.234 9.618 1.00 0.82 N ATOM 0 H GLN A 53 -2.784 2.684 9.031 1.00 0.58 H new ATOM 0 HA GLN A 53 -4.246 3.954 11.165 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -2.001 4.242 12.161 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -2.310 2.586 11.679 1.00 0.72 H new ATOM 0 HG2 GLN A 53 -0.238 2.730 10.780 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -1.086 3.459 9.430 1.00 0.73 H new ATOM 0 HE21 GLN A 53 0.699 4.679 8.763 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.270 6.080 9.674 1.00 0.82 H new ATOM 584 N ARG A 54 -2.775 5.782 8.910 1.00 0.62 N ATOM 585 CA ARG A 54 -2.603 7.151 8.426 1.00 0.64 C ATOM 586 C ARG A 54 -3.884 7.674 7.766 1.00 0.64 C ATOM 587 O ARG A 54 -3.924 8.798 7.266 1.00 0.75 O ATOM 588 CB ARG A 54 -1.430 7.206 7.434 1.00 0.61 C ATOM 589 CG ARG A 54 -0.950 8.614 7.097 1.00 0.70 C ATOM 590 CD ARG A 54 -0.434 9.350 8.325 1.00 0.87 C ATOM 591 NE ARG A 54 0.731 8.692 8.915 1.00 0.98 N ATOM 592 CZ ARG A 54 1.007 8.700 10.220 1.00 1.21 C ATOM 593 NH1 ARG A 54 0.206 9.331 11.070 1.00 1.36 N ATOM 594 NH2 ARG A 54 2.089 8.080 10.673 1.00 1.36 N ATOM 0 H ARG A 54 -2.501 5.061 8.242 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.385 7.792 9.280 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.595 6.641 7.847 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.727 6.707 6.512 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.159 8.558 6.349 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.769 9.180 6.653 1.00 0.70 H new ATOM 0 HD2 ARG A 54 -0.172 10.372 8.050 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -1.228 9.414 9.069 1.00 0.87 H new ATOM 0 HE ARG A 54 1.370 8.198 8.292 1.00 0.98 H new ATOM 0 HH11 ARG A 54 -0.625 9.813 10.726 1.00 1.36 H new ATOM 0 HH12 ARG A 54 0.421 9.334 12.067 1.00 1.36 H new ATOM 0 HH21 ARG A 54 2.710 7.597 10.023 1.00 1.36 H new ATOM 0 HH22 ARG A 54 2.300 8.086 11.671 1.00 1.36 H new ATOM 608 N GLN A 55 -4.939 6.863 7.781 1.00 0.59 N ATOM 609 CA GLN A 55 -6.202 7.259 7.170 1.00 0.62 C ATOM 610 C GLN A 55 -7.387 7.029 8.109 1.00 0.68 C ATOM 611 O GLN A 55 -8.487 7.518 7.846 1.00 0.71 O ATOM 612 CB GLN A 55 -6.415 6.481 5.867 1.00 0.57 C ATOM 613 CG GLN A 55 -7.360 7.156 4.880 1.00 0.63 C ATOM 614 CD GLN A 55 -6.798 8.450 4.322 1.00 0.64 C ATOM 615 OE1 GLN A 55 -6.080 8.448 3.323 1.00 0.60 O ATOM 616 NE2 GLN A 55 -7.131 9.564 4.961 1.00 0.76 N ATOM 0 H GLN A 55 -4.944 5.936 8.206 1.00 0.59 H new ATOM 0 HA GLN A 55 -6.147 8.327 6.960 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.449 6.333 5.384 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.806 5.492 6.108 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.570 6.472 4.058 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -8.310 7.361 5.374 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.729 9.519 5.786 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.789 10.465 4.627 1.00 0.76 H new ATOM 625 N GLY A 56 -7.167 6.307 9.212 1.00 0.71 N ATOM 626 CA GLY A 56 -8.263 6.028 10.126 1.00 0.78 C ATOM 627 C GLY A 56 -9.348 5.145 9.541 1.00 0.77 C ATOM 628 O GLY A 56 -10.513 5.529 9.510 1.00 0.82 O ATOM 0 H GLY A 56 -6.264 5.917 9.483 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.863 5.550 11.020 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.708 6.972 10.441 1.00 0.78 H new ATOM 632 N VAL A 57 -8.971 3.955 9.090 1.00 0.73 N ATOM 633 CA VAL A 57 -9.917 3.023 8.483 1.00 0.74 C ATOM 634 C VAL A 57 -9.494 1.580 8.745 1.00 0.73 C ATOM 635 O VAL A 57 -8.389 1.187 8.388 1.00 0.68 O ATOM 636 CB VAL A 57 -9.978 3.235 6.959 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.866 2.191 6.321 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.486 4.629 6.647 1.00 0.71 C ATOM 0 H VAL A 57 -8.012 3.610 9.133 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.895 3.210 8.927 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.974 3.131 6.547 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.901 2.352 5.244 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.466 1.198 6.527 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.873 2.269 6.732 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.525 4.769 5.567 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.485 4.755 7.066 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.814 5.367 7.084 1.00 0.71 H new ATOM 648 N PRO A 58 -10.377 0.768 9.350 1.00 0.80 N ATOM 649 CA PRO A 58 -10.062 -0.635 9.645 1.00 0.82 C ATOM 650 C PRO A 58 -9.451 -1.424 8.484 1.00 0.76 C ATOM 651 O PRO A 58 -9.882 -1.306 7.339 1.00 0.73 O ATOM 652 CB PRO A 58 -11.406 -1.203 10.106 1.00 0.91 C ATOM 653 CG PRO A 58 -12.405 -0.321 9.433 1.00 0.90 C ATOM 654 CD PRO A 58 -11.797 1.040 9.616 1.00 0.87 C ATOM 0 HA PRO A 58 -9.273 -0.714 10.393 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.525 -2.245 9.808 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.506 -1.168 11.191 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.528 -0.574 8.380 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.389 -0.393 9.895 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -12.211 1.771 8.921 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.958 1.429 10.621 1.00 0.87 H new ATOM 662 N MET A 59 -8.443 -2.231 8.811 1.00 0.76 N ATOM 663 CA MET A 59 -7.719 -3.056 7.844 1.00 0.72 C ATOM 664 C MET A 59 -8.614 -3.693 6.776 1.00 0.73 C ATOM 665 O MET A 59 -8.202 -3.868 5.623 1.00 0.69 O ATOM 666 CB MET A 59 -6.963 -4.161 8.591 1.00 0.77 C ATOM 667 CG MET A 59 -5.930 -4.920 7.764 1.00 0.74 C ATOM 668 SD MET A 59 -4.461 -3.931 7.424 1.00 0.66 S ATOM 669 CE MET A 59 -4.028 -3.405 9.104 1.00 0.73 C ATOM 0 H MET A 59 -8.102 -2.332 9.767 1.00 0.76 H new ATOM 0 HA MET A 59 -7.036 -2.389 7.318 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.461 -3.717 9.450 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.689 -4.875 8.980 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.639 -5.827 8.294 1.00 0.74 H new ATOM 0 HG3 MET A 59 -6.381 -5.232 6.822 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.951 -3.251 9.171 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.543 -2.473 9.338 1.00 0.73 H new ATOM 0 HE3 MET A 59 -4.329 -4.174 9.815 1.00 0.73 H new ATOM 679 N ASN A 60 -9.835 -4.044 7.168 1.00 0.80 N ATOM 680 CA ASN A 60 -10.787 -4.682 6.266 1.00 0.84 C ATOM 681 C ASN A 60 -11.504 -3.689 5.363 1.00 0.82 C ATOM 682 O ASN A 60 -11.467 -3.808 4.141 1.00 0.80 O ATOM 683 CB ASN A 60 -11.830 -5.465 7.068 1.00 0.93 C ATOM 684 CG ASN A 60 -12.645 -4.574 7.994 1.00 0.96 C ATOM 685 OD1 ASN A 60 -12.114 -3.990 8.940 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.942 -4.464 7.719 1.00 1.01 N ATOM 0 H ASN A 60 -10.190 -3.896 8.113 1.00 0.80 H new ATOM 0 HA ASN A 60 -10.208 -5.352 5.630 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -12.502 -5.979 6.380 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -11.329 -6.233 7.657 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.539 -3.878 8.302 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -14.339 -4.966 6.925 1.00 1.01 H new ATOM 693 N SER A 61 -12.162 -2.717 5.986 1.00 0.84 N ATOM 694 CA SER A 61 -12.924 -1.689 5.293 1.00 0.84 C ATOM 695 C SER A 61 -12.547 -1.476 3.827 1.00 0.80 C ATOM 696 O SER A 61 -13.424 -1.322 2.984 1.00 0.85 O ATOM 697 CB SER A 61 -12.812 -0.364 6.056 1.00 0.83 C ATOM 698 OG SER A 61 -13.667 0.637 5.518 1.00 0.85 O ATOM 0 H SER A 61 -12.180 -2.621 7.001 1.00 0.84 H new ATOM 0 HA SER A 61 -13.952 -2.051 5.275 1.00 0.84 H new ATOM 0 HB2 SER A 61 -13.061 -0.528 7.104 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.780 -0.014 6.024 1.00 0.83 H new ATOM 0 HG SER A 61 -13.816 1.336 6.189 1.00 0.85 H new ATOM 704 N LEU A 62 -11.256 -1.476 3.515 1.00 0.73 N ATOM 705 CA LEU A 62 -10.831 -1.252 2.138 1.00 0.70 C ATOM 706 C LEU A 62 -10.490 -2.528 1.366 1.00 0.72 C ATOM 707 O LEU A 62 -10.903 -3.625 1.733 1.00 0.77 O ATOM 708 CB LEU A 62 -9.615 -0.327 2.116 1.00 0.62 C ATOM 709 CG LEU A 62 -9.633 0.875 3.059 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.361 1.673 2.850 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.861 1.736 2.805 1.00 0.67 C ATOM 0 H LEU A 62 -10.499 -1.625 4.182 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.688 -0.802 1.637 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.733 -0.924 2.347 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.492 0.044 1.099 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.682 0.532 4.093 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.359 2.535 3.517 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.497 1.044 3.067 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -8.311 2.014 1.816 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.856 2.587 3.486 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.847 2.095 1.776 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.761 1.144 2.971 1.00 0.67 H new ATOM 723 N ARG A 63 -9.736 -2.348 0.285 1.00 0.69 N ATOM 724 CA ARG A 63 -9.280 -3.430 -0.586 1.00 0.72 C ATOM 725 C ARG A 63 -8.281 -2.805 -1.557 1.00 0.69 C ATOM 726 O ARG A 63 -8.552 -1.741 -2.118 1.00 0.70 O ATOM 727 CB ARG A 63 -10.448 -4.036 -1.369 1.00 0.82 C ATOM 728 CG ARG A 63 -10.018 -5.051 -2.417 1.00 0.86 C ATOM 729 CD ARG A 63 -11.149 -5.398 -3.383 1.00 0.95 C ATOM 730 NE ARG A 63 -12.137 -6.313 -2.815 1.00 1.01 N ATOM 731 CZ ARG A 63 -13.204 -6.758 -3.478 1.00 1.10 C ATOM 732 NH1 ARG A 63 -13.421 -6.365 -4.727 1.00 1.14 N ATOM 733 NH2 ARG A 63 -14.048 -7.603 -2.898 1.00 1.14 N ATOM 0 H ARG A 63 -9.418 -1.427 -0.017 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.833 -4.232 0.001 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -11.133 -4.516 -0.670 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -11.002 -3.234 -1.858 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -9.172 -4.655 -2.978 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.674 -5.959 -1.921 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.649 -4.480 -3.690 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -10.725 -5.845 -4.282 1.00 0.95 H new ATOM 0 HE ARG A 63 -12.002 -6.630 -1.855 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -12.771 -5.722 -5.180 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -14.238 -6.706 -5.234 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.881 -7.914 -1.941 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.863 -7.941 -3.409 1.00 1.14 H new ATOM 747 N PHE A 64 -7.135 -3.452 -1.750 1.00 0.66 N ATOM 748 CA PHE A 64 -6.102 -2.922 -2.640 1.00 0.64 C ATOM 749 C PHE A 64 -5.912 -3.801 -3.868 1.00 0.72 C ATOM 750 O PHE A 64 -5.970 -5.024 -3.774 1.00 0.75 O ATOM 751 CB PHE A 64 -4.778 -2.794 -1.880 1.00 0.56 C ATOM 752 CG PHE A 64 -4.894 -2.044 -0.584 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.627 -2.566 0.478 1.00 0.51 C ATOM 754 CD2 PHE A 64 -4.291 -0.803 -0.428 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.764 -1.864 1.676 1.00 0.48 C ATOM 756 CE2 PHE A 64 -4.420 -0.092 0.763 1.00 0.40 C ATOM 757 CZ PHE A 64 -5.161 -0.626 1.817 1.00 0.42 C ATOM 0 H PHE A 64 -6.897 -4.339 -1.306 1.00 0.66 H new ATOM 0 HA PHE A 64 -6.427 -1.939 -2.982 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -4.388 -3.791 -1.678 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -4.051 -2.290 -2.517 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -6.098 -3.532 0.373 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.715 -0.384 -1.240 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -6.337 -2.284 2.489 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.946 0.873 0.870 1.00 0.40 H new ATOM 0 HZ PHE A 64 -5.264 -0.075 2.740 1.00 0.42 H new ATOM 767 N LEU A 65 -5.671 -3.174 -5.016 1.00 0.75 N ATOM 768 CA LEU A 65 -5.494 -3.915 -6.260 1.00 0.83 C ATOM 769 C LEU A 65 -4.245 -3.520 -7.047 1.00 0.84 C ATOM 770 O LEU A 65 -3.681 -2.441 -6.853 1.00 0.80 O ATOM 771 CB LEU A 65 -6.712 -3.716 -7.164 1.00 0.92 C ATOM 772 CG LEU A 65 -8.105 -3.867 -6.552 1.00 0.93 C ATOM 773 CD1 LEU A 65 -9.142 -3.598 -7.630 1.00 1.03 C ATOM 774 CD2 LEU A 65 -8.284 -5.260 -5.966 1.00 0.94 C ATOM 0 H LEU A 65 -5.594 -2.161 -5.110 1.00 0.75 H new ATOM 0 HA LEU A 65 -5.377 -4.958 -5.966 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -6.646 -2.717 -7.595 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -6.633 -4.425 -7.988 1.00 0.92 H new ATOM 0 HG LEU A 65 -8.230 -3.150 -5.740 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -10.141 -3.702 -7.208 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -9.014 -2.586 -8.014 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -9.015 -4.313 -8.443 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -9.281 -5.348 -5.535 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -8.162 -6.004 -6.753 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -7.537 -5.427 -5.190 1.00 0.94 H new ATOM 786 N PHE A 66 -3.832 -4.414 -7.942 1.00 0.91 N ATOM 787 CA PHE A 66 -2.676 -4.194 -8.804 1.00 0.94 C ATOM 788 C PHE A 66 -2.896 -4.971 -10.102 1.00 1.04 C ATOM 789 O PHE A 66 -3.453 -6.071 -10.086 1.00 1.07 O ATOM 790 CB PHE A 66 -1.394 -4.666 -8.119 1.00 0.89 C ATOM 791 CG PHE A 66 -0.166 -4.479 -8.957 1.00 0.93 C ATOM 792 CD1 PHE A 66 0.165 -3.226 -9.454 1.00 0.94 C ATOM 793 CD2 PHE A 66 0.653 -5.559 -9.269 1.00 0.97 C ATOM 794 CE1 PHE A 66 1.292 -3.049 -10.257 1.00 0.99 C ATOM 795 CE2 PHE A 66 1.782 -5.396 -10.070 1.00 1.02 C ATOM 796 CZ PHE A 66 2.101 -4.137 -10.565 1.00 1.03 C ATOM 0 H PHE A 66 -4.291 -5.313 -8.089 1.00 0.91 H new ATOM 0 HA PHE A 66 -2.569 -3.130 -9.013 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -1.271 -4.123 -7.182 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -1.494 -5.721 -7.865 1.00 0.89 H new ATOM 0 HD1 PHE A 66 -0.458 -2.377 -9.216 1.00 0.94 H new ATOM 0 HD2 PHE A 66 0.410 -6.539 -8.885 1.00 0.97 H new ATOM 0 HE1 PHE A 66 1.536 -2.069 -10.639 1.00 0.99 H new ATOM 0 HE2 PHE A 66 2.407 -6.245 -10.305 1.00 1.02 H new ATOM 0 HZ PHE A 66 2.974 -4.004 -11.187 1.00 1.03 H new ATOM 806 N GLU A 67 -2.461 -4.399 -11.223 1.00 1.10 N ATOM 807 CA GLU A 67 -2.642 -5.039 -12.523 1.00 1.20 C ATOM 808 C GLU A 67 -4.096 -5.484 -12.646 1.00 1.24 C ATOM 809 O GLU A 67 -4.406 -6.473 -13.314 1.00 1.30 O ATOM 810 CB GLU A 67 -1.722 -6.255 -12.670 1.00 1.22 C ATOM 811 CG GLU A 67 -0.245 -5.935 -12.867 1.00 1.21 C ATOM 812 CD GLU A 67 0.611 -7.188 -13.045 1.00 1.25 C ATOM 813 OE1 GLU A 67 0.648 -8.027 -12.116 1.00 1.21 O ATOM 814 OE2 GLU A 67 1.247 -7.337 -14.113 1.00 1.32 O ATOM 0 H GLU A 67 -1.983 -3.498 -11.257 1.00 1.10 H new ATOM 0 HA GLU A 67 -2.390 -4.327 -13.309 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -1.826 -6.878 -11.782 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -2.064 -6.848 -13.518 1.00 1.22 H new ATOM 0 HG2 GLU A 67 -0.130 -5.294 -13.741 1.00 1.21 H new ATOM 0 HG3 GLU A 67 0.118 -5.371 -12.008 1.00 1.21 H new ATOM 821 N GLY A 68 -4.986 -4.749 -11.991 1.00 1.20 N ATOM 822 CA GLY A 68 -6.391 -5.091 -12.034 1.00 1.24 C ATOM 823 C GLY A 68 -6.754 -6.116 -10.979 1.00 1.20 C ATOM 824 O GLY A 68 -7.759 -5.963 -10.285 1.00 1.18 O ATOM 0 H GLY A 68 -4.759 -3.926 -11.433 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -6.989 -4.191 -11.887 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -6.640 -5.481 -13.021 1.00 1.24 H new ATOM 828 N GLN A 69 -5.938 -7.159 -10.844 1.00 1.20 N ATOM 829 CA GLN A 69 -6.214 -8.205 -9.864 1.00 1.17 C ATOM 830 C GLN A 69 -5.865 -7.833 -8.425 1.00 1.07 C ATOM 831 O GLN A 69 -4.934 -7.066 -8.169 1.00 1.01 O ATOM 832 CB GLN A 69 -5.508 -9.507 -10.258 1.00 1.22 C ATOM 833 CG GLN A 69 -6.094 -10.154 -11.509 1.00 1.32 C ATOM 834 CD GLN A 69 -5.679 -11.604 -11.682 1.00 1.37 C ATOM 835 OE1 GLN A 69 -4.492 -11.917 -11.769 1.00 1.36 O ATOM 836 NE2 GLN A 69 -6.663 -12.497 -11.737 1.00 1.43 N ATOM 0 H GLN A 69 -5.091 -7.301 -11.394 1.00 1.20 H new ATOM 0 HA GLN A 69 -7.295 -8.341 -9.881 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -4.450 -9.303 -10.424 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -5.571 -10.212 -9.429 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -7.182 -10.097 -11.464 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -5.781 -9.586 -12.385 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -7.633 -12.192 -11.660 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -6.447 -13.487 -11.856 1.00 1.43 H new ATOM 845 N ARG A 70 -6.632 -8.394 -7.496 1.00 1.06 N ATOM 846 CA ARG A 70 -6.471 -8.147 -6.069 1.00 0.98 C ATOM 847 C ARG A 70 -5.051 -8.371 -5.563 1.00 0.93 C ATOM 848 O ARG A 70 -4.209 -8.929 -6.265 1.00 0.97 O ATOM 849 CB ARG A 70 -7.447 -9.027 -5.291 1.00 1.01 C ATOM 850 CG ARG A 70 -7.584 -8.672 -3.834 1.00 0.94 C ATOM 851 CD ARG A 70 -8.873 -9.229 -3.281 1.00 0.99 C ATOM 852 NE ARG A 70 -9.190 -8.660 -1.974 1.00 0.94 N ATOM 853 CZ ARG A 70 -10.373 -8.768 -1.379 1.00 0.98 C ATOM 854 NH1 ARG A 70 -11.358 -9.427 -1.977 1.00 1.06 N ATOM 855 NH2 ARG A 70 -10.575 -8.212 -0.191 1.00 0.94 N ATOM 0 H ARG A 70 -7.391 -9.040 -7.716 1.00 1.06 H new ATOM 0 HA ARG A 70 -6.686 -7.091 -5.906 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -8.428 -8.963 -5.761 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -7.123 -10.065 -5.370 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -6.738 -9.070 -3.274 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -7.566 -7.589 -3.713 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -9.687 -9.021 -3.976 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -8.795 -10.313 -3.197 1.00 0.99 H new ATOM 0 HE ARG A 70 -8.456 -8.147 -1.486 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -11.206 -9.850 -2.893 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -12.266 -9.510 -1.521 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.821 -7.700 0.267 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -11.484 -8.296 0.264 1.00 0.94 H new ATOM 869 N ILE A 71 -4.793 -7.924 -4.337 1.00 0.85 N ATOM 870 CA ILE A 71 -3.477 -8.064 -3.726 1.00 0.81 C ATOM 871 C ILE A 71 -3.502 -8.928 -2.468 1.00 0.81 C ATOM 872 O ILE A 71 -4.262 -8.669 -1.531 1.00 0.79 O ATOM 873 CB ILE A 71 -2.873 -6.688 -3.365 1.00 0.73 C ATOM 874 CG1 ILE A 71 -2.476 -5.949 -4.645 1.00 0.75 C ATOM 875 CG2 ILE A 71 -1.670 -6.866 -2.452 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.863 -4.583 -4.404 1.00 0.68 C ATOM 0 H ILE A 71 -5.482 -7.460 -3.746 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.857 -8.557 -4.475 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.618 -6.095 -2.834 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -1.766 -6.562 -5.201 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -3.358 -5.834 -5.274 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -1.253 -5.890 -2.205 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.979 -7.371 -1.537 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.914 -7.465 -2.959 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -1.609 -4.124 -5.360 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -2.578 -3.951 -3.877 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.961 -4.690 -3.802 1.00 0.68 H new ATOM 888 N ALA A 72 -2.650 -9.953 -2.467 1.00 0.85 N ATOM 889 CA ALA A 72 -2.536 -10.879 -1.346 1.00 0.88 C ATOM 890 C ALA A 72 -1.992 -10.145 -0.135 1.00 0.82 C ATOM 891 O ALA A 72 -1.261 -9.164 -0.267 1.00 0.77 O ATOM 892 CB ALA A 72 -1.614 -12.045 -1.709 1.00 0.95 C ATOM 0 H ALA A 72 -2.022 -10.163 -3.243 1.00 0.85 H new ATOM 0 HA ALA A 72 -3.523 -11.278 -1.114 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -1.539 -12.727 -0.862 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -2.021 -12.577 -2.569 1.00 0.95 H new ATOM 0 HB3 ALA A 72 -0.623 -11.663 -1.955 1.00 0.95 H new ATOM 898 N ASP A 73 -2.350 -10.630 1.046 1.00 0.85 N ATOM 899 CA ASP A 73 -1.909 -10.022 2.287 1.00 0.81 C ATOM 900 C ASP A 73 -0.430 -10.316 2.561 1.00 0.84 C ATOM 901 O ASP A 73 0.232 -9.587 3.302 1.00 0.81 O ATOM 902 CB ASP A 73 -2.771 -10.540 3.432 1.00 0.86 C ATOM 903 CG ASP A 73 -2.796 -9.598 4.607 1.00 0.83 C ATOM 904 OD1 ASP A 73 -3.190 -8.427 4.416 1.00 0.76 O ATOM 905 OD2 ASP A 73 -2.424 -10.029 5.719 1.00 0.88 O ATOM 0 H ASP A 73 -2.948 -11.447 1.167 1.00 0.85 H new ATOM 0 HA ASP A 73 -2.017 -8.941 2.202 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -3.789 -10.697 3.074 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -2.394 -11.510 3.756 1.00 0.86 H new ATOM 910 N ASN A 74 0.079 -11.382 1.951 1.00 0.90 N ATOM 911 CA ASN A 74 1.476 -11.788 2.112 1.00 0.94 C ATOM 912 C ASN A 74 2.289 -11.419 0.884 1.00 0.92 C ATOM 913 O ASN A 74 3.494 -11.659 0.829 1.00 0.95 O ATOM 914 CB ASN A 74 1.565 -13.294 2.348 1.00 1.03 C ATOM 915 CG ASN A 74 1.037 -13.701 3.707 1.00 1.07 C ATOM 916 OD1 ASN A 74 0.811 -12.718 4.573 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 0.841 -14.886 3.981 1.00 1.02 N flip ATOM 0 H ASN A 74 -0.461 -11.988 1.333 1.00 0.90 H new ATOM 0 HA ASN A 74 1.883 -11.262 2.975 1.00 0.94 H new ATOM 0 HB2 ASN A 74 1.002 -13.814 1.573 1.00 1.03 H new ATOM 0 HB3 ASN A 74 2.603 -13.612 2.255 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.028 -15.608 3.285 1.00 1.02 H new ATOM 0 HD22 ASN A 74 0.492 -15.145 4.904 1.00 1.02 H new ATOM 924 N HIS A 75 1.615 -10.834 -0.102 1.00 0.88 N ATOM 925 CA HIS A 75 2.249 -10.414 -1.348 1.00 0.87 C ATOM 926 C HIS A 75 3.464 -9.517 -1.096 1.00 0.84 C ATOM 927 O HIS A 75 3.692 -9.064 0.026 1.00 0.82 O ATOM 928 CB HIS A 75 1.235 -9.659 -2.216 1.00 0.83 C ATOM 929 CG HIS A 75 1.053 -10.243 -3.583 1.00 0.89 C ATOM 930 ND1 HIS A 75 -0.057 -10.664 -4.230 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 2.106 -10.450 -4.449 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 0.340 -11.118 -5.463 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 1.649 -10.980 -5.571 1.00 0.99 N flip ATOM 0 H HIS A 75 0.615 -10.638 -0.060 1.00 0.88 H new ATOM 0 HA HIS A 75 2.592 -11.312 -1.862 1.00 0.87 H new ATOM 0 HB2 HIS A 75 0.272 -9.647 -1.705 1.00 0.83 H new ATOM 0 HB3 HIS A 75 1.556 -8.622 -2.314 1.00 0.83 H new ATOM 0 HD2 HIS A 75 3.140 -10.216 -4.243 1.00 0.93 H new ATOM 0 HE1 HIS A 75 -0.313 -11.523 -6.222 1.00 1.00 H new ATOM 0 HE2 HIS A 75 2.212 -11.238 -6.382 1.00 0.99 H new ATOM 941 N THR A 76 4.229 -9.267 -2.156 1.00 0.86 N ATOM 942 CA THR A 76 5.421 -8.425 -2.106 1.00 0.86 C ATOM 943 C THR A 76 5.947 -8.393 -3.526 1.00 0.90 C ATOM 944 O THR A 76 5.823 -9.383 -4.240 1.00 0.95 O ATOM 945 CB THR A 76 6.518 -9.018 -1.190 1.00 0.91 C ATOM 946 OG1 THR A 76 6.063 -9.022 0.169 1.00 0.89 O ATOM 947 CG2 THR A 76 7.799 -8.200 -1.279 1.00 0.92 C ATOM 0 H THR A 76 4.037 -9.647 -3.083 1.00 0.86 H new ATOM 0 HA THR A 76 5.170 -7.442 -1.708 1.00 0.86 H new ATOM 0 HB THR A 76 6.723 -10.036 -1.520 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.233 -8.505 0.238 1.00 0.89 H new ATOM 0 HG21 THR A 76 8.555 -8.636 -0.626 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.162 -8.202 -2.307 1.00 0.92 H new ATOM 0 HG23 THR A 76 7.599 -7.175 -0.967 1.00 0.92 H new ATOM 955 N PRO A 77 6.532 -7.260 -3.962 1.00 0.88 N ATOM 956 CA PRO A 77 7.072 -7.147 -5.322 1.00 0.94 C ATOM 957 C PRO A 77 7.902 -8.376 -5.681 1.00 1.02 C ATOM 958 O PRO A 77 8.254 -8.596 -6.842 1.00 1.08 O ATOM 959 CB PRO A 77 7.904 -5.876 -5.254 1.00 0.93 C ATOM 960 CG PRO A 77 7.095 -5.028 -4.342 1.00 0.84 C ATOM 961 CD PRO A 77 6.709 -5.991 -3.231 1.00 0.83 C ATOM 0 HA PRO A 77 6.309 -7.098 -6.099 1.00 0.94 H new ATOM 0 HB2 PRO A 77 8.903 -6.062 -4.859 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.029 -5.417 -6.235 1.00 0.93 H new ATOM 0 HG2 PRO A 77 7.669 -4.183 -3.962 1.00 0.84 H new ATOM 0 HG3 PRO A 77 6.218 -4.618 -4.844 1.00 0.84 H new ATOM 0 HD2 PRO A 77 7.485 -6.065 -2.469 1.00 0.83 H new ATOM 0 HD3 PRO A 77 5.794 -5.682 -2.725 1.00 0.83 H new ATOM 969 N LYS A 78 8.209 -9.165 -4.655 1.00 1.03 N ATOM 970 CA LYS A 78 8.963 -10.400 -4.804 1.00 1.11 C ATOM 971 C LYS A 78 8.129 -11.312 -5.696 1.00 1.14 C ATOM 972 O LYS A 78 8.647 -12.229 -6.336 1.00 1.21 O ATOM 973 CB LYS A 78 9.164 -11.043 -3.428 1.00 1.12 C ATOM 974 CG LYS A 78 9.877 -12.389 -3.436 1.00 1.20 C ATOM 975 CD LYS A 78 9.923 -12.988 -2.035 1.00 1.22 C ATOM 976 CE LYS A 78 10.530 -14.382 -2.038 1.00 1.31 C ATOM 977 NZ LYS A 78 10.490 -15.011 -0.686 1.00 1.33 N ATOM 0 H LYS A 78 7.939 -8.962 -3.693 1.00 1.03 H new ATOM 0 HA LYS A 78 9.946 -10.222 -5.241 1.00 1.11 H new ATOM 0 HB2 LYS A 78 9.731 -10.354 -2.803 1.00 1.12 H new ATOM 0 HB3 LYS A 78 8.188 -11.170 -2.959 1.00 1.12 H new ATOM 0 HG2 LYS A 78 9.364 -13.073 -4.112 1.00 1.20 H new ATOM 0 HG3 LYS A 78 10.891 -12.266 -3.817 1.00 1.20 H new ATOM 0 HD2 LYS A 78 10.505 -12.339 -1.381 1.00 1.22 H new ATOM 0 HD3 LYS A 78 8.914 -13.031 -1.625 1.00 1.22 H new ATOM 0 HE2 LYS A 78 9.991 -15.011 -2.747 1.00 1.31 H new ATOM 0 HE3 LYS A 78 11.563 -14.327 -2.382 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 10.913 -15.960 -0.732 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.026 -14.425 -0.014 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 9.503 -15.087 -0.368 1.00 1.33 H new ATOM 991 N GLU A 79 6.830 -11.036 -5.739 1.00 1.09 N ATOM 992 CA GLU A 79 5.889 -11.813 -6.531 1.00 1.13 C ATOM 993 C GLU A 79 5.257 -10.982 -7.645 1.00 1.12 C ATOM 994 O GLU A 79 4.952 -11.504 -8.716 1.00 1.18 O ATOM 995 CB GLU A 79 4.782 -12.360 -5.629 1.00 1.10 C ATOM 996 CG GLU A 79 5.283 -13.077 -4.391 1.00 1.12 C ATOM 997 CD GLU A 79 6.137 -14.280 -4.724 1.00 1.20 C ATOM 998 OE1 GLU A 79 5.654 -15.169 -5.459 1.00 1.25 O ATOM 999 OE2 GLU A 79 7.291 -14.341 -4.250 1.00 1.23 O ATOM 0 H GLU A 79 6.402 -10.266 -5.225 1.00 1.09 H new ATOM 0 HA GLU A 79 6.446 -12.630 -6.990 1.00 1.13 H new ATOM 0 HB2 GLU A 79 4.139 -11.535 -5.322 1.00 1.10 H new ATOM 0 HB3 GLU A 79 4.164 -13.047 -6.207 1.00 1.10 H new ATOM 0 HG2 GLU A 79 5.861 -12.382 -3.782 1.00 1.12 H new ATOM 0 HG3 GLU A 79 4.431 -13.395 -3.790 1.00 1.12 H new ATOM 1006 N LEU A 80 5.064 -9.687 -7.390 1.00 1.06 N ATOM 1007 CA LEU A 80 4.445 -8.785 -8.360 1.00 1.05 C ATOM 1008 C LEU A 80 5.416 -8.115 -9.317 1.00 1.10 C ATOM 1009 O LEU A 80 4.997 -7.508 -10.305 1.00 1.12 O ATOM 1010 CB LEU A 80 3.644 -7.707 -7.633 1.00 0.97 C ATOM 1011 CG LEU A 80 2.383 -8.201 -6.932 1.00 0.94 C ATOM 1012 CD1 LEU A 80 1.727 -7.073 -6.156 1.00 0.85 C ATOM 1013 CD2 LEU A 80 1.435 -8.758 -7.976 1.00 1.00 C ATOM 0 H LEU A 80 5.330 -9.238 -6.514 1.00 1.06 H new ATOM 0 HA LEU A 80 3.801 -9.419 -8.970 1.00 1.05 H new ATOM 0 HB2 LEU A 80 4.290 -7.233 -6.894 1.00 0.97 H new ATOM 0 HB3 LEU A 80 3.364 -6.937 -8.352 1.00 0.97 H new ATOM 0 HG LEU A 80 2.641 -8.984 -6.219 1.00 0.94 H new ATOM 0 HD11 LEU A 80 0.829 -7.445 -5.663 1.00 0.85 H new ATOM 0 HD12 LEU A 80 2.422 -6.694 -5.407 1.00 0.85 H new ATOM 0 HD13 LEU A 80 1.458 -6.269 -6.841 1.00 0.85 H new ATOM 0 HD21 LEU A 80 0.528 -9.116 -7.490 1.00 1.00 H new ATOM 0 HD22 LEU A 80 1.180 -7.975 -8.690 1.00 1.00 H new ATOM 0 HD23 LEU A 80 1.916 -9.584 -8.500 1.00 1.00 H new ATOM 1025 N GLY A 81 6.706 -8.217 -9.023 1.00 1.11 N ATOM 1026 CA GLY A 81 7.704 -7.604 -9.880 1.00 1.16 C ATOM 1027 C GLY A 81 7.384 -6.146 -10.154 1.00 1.13 C ATOM 1028 O GLY A 81 7.719 -5.607 -11.208 1.00 1.18 O ATOM 0 H GLY A 81 7.078 -8.710 -8.211 1.00 1.11 H new ATOM 0 HA2 GLY A 81 8.685 -7.680 -9.410 1.00 1.16 H new ATOM 0 HA3 GLY A 81 7.759 -8.149 -10.823 1.00 1.16 H new ATOM 1032 N MET A 82 6.724 -5.509 -9.197 1.00 1.05 N ATOM 1033 CA MET A 82 6.361 -4.112 -9.341 1.00 1.02 C ATOM 1034 C MET A 82 7.613 -3.251 -9.447 1.00 1.05 C ATOM 1035 O MET A 82 8.421 -3.211 -8.519 1.00 1.02 O ATOM 1036 CB MET A 82 5.532 -3.655 -8.139 1.00 0.93 C ATOM 1037 CG MET A 82 4.272 -4.471 -7.900 1.00 0.90 C ATOM 1038 SD MET A 82 3.202 -3.766 -6.622 1.00 0.80 S ATOM 1039 CE MET A 82 3.818 -4.584 -5.156 1.00 0.76 C ATOM 0 H MET A 82 6.432 -5.937 -8.318 1.00 1.05 H new ATOM 0 HA MET A 82 5.770 -4.001 -10.250 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.154 -3.700 -7.245 1.00 0.93 H new ATOM 0 HB3 MET A 82 5.253 -2.611 -8.281 1.00 0.93 H new ATOM 0 HG2 MET A 82 3.713 -4.547 -8.833 1.00 0.90 H new ATOM 0 HG3 MET A 82 4.552 -5.485 -7.613 1.00 0.90 H new ATOM 0 HE1 MET A 82 2.979 -4.950 -4.564 1.00 0.76 H new ATOM 0 HE2 MET A 82 4.451 -5.423 -5.446 1.00 0.76 H new ATOM 0 HE3 MET A 82 4.400 -3.878 -4.563 1.00 0.76 H new ATOM 1049 N GLU A 83 7.779 -2.570 -10.578 1.00 1.11 N ATOM 1050 CA GLU A 83 8.929 -1.693 -10.775 1.00 1.14 C ATOM 1051 C GLU A 83 8.709 -0.445 -9.924 1.00 1.08 C ATOM 1052 O GLU A 83 8.032 -0.498 -8.897 1.00 1.01 O ATOM 1053 CB GLU A 83 9.057 -1.311 -12.248 1.00 1.23 C ATOM 1054 CG GLU A 83 10.311 -1.896 -12.968 1.00 1.31 C ATOM 1055 CD GLU A 83 10.390 -1.557 -14.462 1.00 1.40 C ATOM 1056 OE1 GLU A 83 9.869 -2.348 -15.288 1.00 1.44 O ATOM 1057 OE2 GLU A 83 10.998 -0.516 -14.813 1.00 1.43 O ATOM 0 H GLU A 83 7.135 -2.608 -11.368 1.00 1.11 H new ATOM 0 HA GLU A 83 9.848 -2.199 -10.480 1.00 1.14 H new ATOM 0 HB2 GLU A 83 8.164 -1.646 -12.775 1.00 1.23 H new ATOM 0 HB3 GLU A 83 9.084 -0.224 -12.326 1.00 1.23 H new ATOM 0 HG2 GLU A 83 11.208 -1.522 -12.474 1.00 1.31 H new ATOM 0 HG3 GLU A 83 10.311 -2.980 -12.852 1.00 1.31 H new ATOM 1064 N GLU A 84 9.287 0.678 -10.336 1.00 1.12 N ATOM 1065 CA GLU A 84 9.100 1.914 -9.589 1.00 1.08 C ATOM 1066 C GLU A 84 7.962 2.654 -10.272 1.00 1.09 C ATOM 1067 O GLU A 84 7.548 2.279 -11.371 1.00 1.14 O ATOM 1068 CB GLU A 84 10.362 2.785 -9.625 1.00 1.14 C ATOM 1069 CG GLU A 84 11.671 2.064 -9.311 1.00 1.17 C ATOM 1070 CD GLU A 84 12.299 1.419 -10.539 1.00 1.25 C ATOM 1071 OE1 GLU A 84 12.600 2.149 -11.508 1.00 1.31 O ATOM 1072 OE2 GLU A 84 12.496 0.184 -10.534 1.00 1.25 O ATOM 0 H GLU A 84 9.876 0.758 -11.165 1.00 1.12 H new ATOM 0 HA GLU A 84 8.885 1.695 -8.543 1.00 1.08 H new ATOM 0 HB2 GLU A 84 10.444 3.234 -10.615 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.238 3.602 -8.914 1.00 1.14 H new ATOM 0 HG2 GLU A 84 12.376 2.773 -8.878 1.00 1.17 H new ATOM 0 HG3 GLU A 84 11.487 1.298 -8.558 1.00 1.17 H new ATOM 1079 N GLU A 85 7.448 3.693 -9.622 1.00 1.05 N ATOM 1080 CA GLU A 85 6.363 4.496 -10.185 1.00 1.07 C ATOM 1081 C GLU A 85 5.043 3.732 -10.299 1.00 1.04 C ATOM 1082 O GLU A 85 4.037 4.283 -10.744 1.00 1.06 O ATOM 1083 CB GLU A 85 6.773 5.022 -11.568 1.00 1.17 C ATOM 1084 CG GLU A 85 5.787 5.992 -12.199 1.00 1.21 C ATOM 1085 CD GLU A 85 5.673 7.285 -11.423 1.00 1.19 C ATOM 1086 OE1 GLU A 85 6.684 8.012 -11.333 1.00 1.22 O ATOM 1087 OE2 GLU A 85 4.573 7.572 -10.901 1.00 1.14 O ATOM 0 H GLU A 85 7.765 4.001 -8.703 1.00 1.05 H new ATOM 0 HA GLU A 85 6.192 5.322 -9.494 1.00 1.07 H new ATOM 0 HB2 GLU A 85 7.741 5.515 -11.481 1.00 1.17 H new ATOM 0 HB3 GLU A 85 6.906 4.173 -12.239 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.100 6.211 -13.220 1.00 1.21 H new ATOM 0 HG3 GLU A 85 4.806 5.520 -12.260 1.00 1.21 H new ATOM 1094 N ASP A 86 5.046 2.464 -9.900 1.00 1.00 N ATOM 1095 CA ASP A 86 3.839 1.648 -9.964 1.00 0.97 C ATOM 1096 C ASP A 86 2.647 2.352 -9.342 1.00 0.92 C ATOM 1097 O ASP A 86 2.777 3.431 -8.762 1.00 0.90 O ATOM 1098 CB ASP A 86 4.053 0.313 -9.252 1.00 0.93 C ATOM 1099 CG ASP A 86 4.366 -0.808 -10.210 1.00 1.00 C ATOM 1100 OD1 ASP A 86 3.539 -1.064 -11.109 1.00 1.05 O ATOM 1101 OD2 ASP A 86 5.437 -1.435 -10.067 1.00 1.01 O ATOM 0 H ASP A 86 5.866 1.982 -9.531 1.00 1.00 H new ATOM 0 HA ASP A 86 3.630 1.476 -11.020 1.00 0.97 H new ATOM 0 HB2 ASP A 86 4.869 0.413 -8.536 1.00 0.93 H new ATOM 0 HB3 ASP A 86 3.158 0.061 -8.683 1.00 0.93 H new ATOM 1106 N VAL A 87 1.482 1.727 -9.463 1.00 0.92 N ATOM 1107 CA VAL A 87 0.258 2.287 -8.914 1.00 0.88 C ATOM 1108 C VAL A 87 -0.587 1.205 -8.265 1.00 0.83 C ATOM 1109 O VAL A 87 -0.584 0.056 -8.701 1.00 0.86 O ATOM 1110 CB VAL A 87 -0.587 2.973 -10.012 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.930 3.403 -9.448 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.161 4.172 -10.568 1.00 1.02 C ATOM 0 H VAL A 87 1.361 0.832 -9.937 1.00 0.92 H new ATOM 0 HA VAL A 87 0.553 3.025 -8.168 1.00 0.88 H new ATOM 0 HB VAL A 87 -0.762 2.263 -10.820 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -2.516 3.885 -10.231 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -2.466 2.529 -9.079 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.773 4.104 -8.629 1.00 0.94 H new ATOM 0 HG21 VAL A 87 -0.441 4.650 -11.341 1.00 1.02 H new ATOM 0 HG22 VAL A 87 0.354 4.884 -9.766 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.108 3.843 -10.997 1.00 1.02 H new ATOM 1122 N ILE A 88 -1.293 1.578 -7.204 1.00 0.76 N ATOM 1123 CA ILE A 88 -2.180 0.660 -6.511 1.00 0.72 C ATOM 1124 C ILE A 88 -3.510 1.370 -6.335 1.00 0.73 C ATOM 1125 O ILE A 88 -3.553 2.558 -6.015 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.656 0.252 -5.112 1.00 0.62 C ATOM 1127 CG1 ILE A 88 -0.385 -0.587 -5.243 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.709 -0.573 -4.388 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.123 -1.145 -3.919 1.00 0.56 C ATOM 0 H ILE A 88 -1.266 2.516 -6.805 1.00 0.76 H new ATOM 0 HA ILE A 88 -2.259 -0.252 -7.102 1.00 0.72 H new ATOM 0 HB ILE A 88 -1.438 1.160 -4.549 1.00 0.62 H new ATOM 0 HG12 ILE A 88 -0.576 -1.415 -5.926 1.00 0.63 H new ATOM 0 HG13 ILE A 88 0.398 0.024 -5.693 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -2.335 -0.857 -3.404 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.618 0.017 -4.274 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.929 -1.471 -4.966 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.027 -1.729 -4.093 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.347 -0.323 -3.240 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.641 -1.783 -3.476 1.00 0.56 H new ATOM 1141 N GLU A 89 -4.593 0.635 -6.565 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.932 1.180 -6.425 1.00 0.80 C ATOM 1143 C GLU A 89 -6.549 0.639 -5.146 1.00 0.74 C ATOM 1144 O GLU A 89 -6.336 -0.519 -4.792 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.807 0.767 -7.613 1.00 0.90 C ATOM 1146 CG GLU A 89 -7.301 1.923 -8.472 1.00 0.98 C ATOM 1147 CD GLU A 89 -6.254 2.416 -9.452 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -5.851 1.620 -10.332 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.834 3.591 -9.345 1.00 1.01 O ATOM 0 H GLU A 89 -4.565 -0.344 -6.850 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.872 2.268 -6.392 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -6.241 0.081 -8.243 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.670 0.217 -7.237 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -8.187 1.608 -9.022 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -7.603 2.747 -7.825 1.00 0.98 H new ATOM 1156 N VAL A 90 -7.297 1.482 -4.446 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.959 1.057 -3.222 1.00 0.69 C ATOM 1158 C VAL A 90 -9.443 1.291 -3.439 1.00 0.77 C ATOM 1159 O VAL A 90 -9.845 2.343 -3.938 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.513 1.878 -1.988 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -8.056 1.242 -0.713 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -6.006 1.961 -1.931 1.00 0.54 C ATOM 0 H VAL A 90 -7.459 2.456 -4.703 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.709 0.015 -3.023 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.913 2.888 -2.075 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.737 1.827 0.150 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -9.145 1.219 -0.753 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.675 0.225 -0.623 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.706 2.541 -1.058 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.589 0.957 -1.860 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.634 2.445 -2.834 1.00 0.54 H new ATOM 1172 N TYR A 91 -10.255 0.305 -3.085 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.687 0.444 -3.245 1.00 0.88 C ATOM 1174 C TYR A 91 -12.375 0.171 -1.925 1.00 0.87 C ATOM 1175 O TYR A 91 -12.003 -0.752 -1.205 1.00 0.83 O ATOM 1176 CB TYR A 91 -12.213 -0.528 -4.298 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.696 -0.272 -5.693 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -10.403 -0.642 -6.060 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -12.504 0.340 -6.651 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.925 -0.411 -7.351 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -12.036 0.574 -7.946 1.00 1.13 C ATOM 1182 CZ TYR A 91 -10.747 0.197 -8.290 1.00 1.10 C ATOM 1183 OH TYR A 91 -10.277 0.428 -9.567 1.00 1.15 O ATOM 0 H TYR A 91 -9.949 -0.585 -2.692 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.899 1.462 -3.572 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.945 -1.543 -4.005 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -13.302 -0.477 -4.311 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.760 -1.116 -5.333 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -13.508 0.638 -6.387 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.920 -0.704 -7.618 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -12.676 1.047 -8.676 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.977 0.860 -10.100 1.00 1.15 H new ATOM 1193 N GLN A 92 -13.366 0.995 -1.605 1.00 0.91 N ATOM 1194 CA GLN A 92 -14.135 0.829 -0.381 1.00 0.92 C ATOM 1195 C GLN A 92 -14.744 -0.566 -0.486 1.00 0.97 C ATOM 1196 O GLN A 92 -15.249 -0.947 -1.547 1.00 1.03 O ATOM 1197 CB GLN A 92 -15.223 1.907 -0.312 1.00 0.98 C ATOM 1198 CG GLN A 92 -16.306 1.707 0.745 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.781 1.709 2.168 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.780 2.359 2.477 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.475 0.995 3.052 1.00 1.01 N ATOM 0 H GLN A 92 -13.655 1.787 -2.179 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.530 0.930 0.520 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.742 2.868 -0.131 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.705 1.970 -1.288 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -17.051 2.496 0.642 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.814 0.761 0.557 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -17.298 0.472 2.752 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -16.184 0.971 4.029 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.673 -1.340 0.591 1.00 0.95 N ATOM 1211 CA GLU A 93 -15.219 -2.688 0.552 1.00 1.00 C ATOM 1212 C GLU A 93 -16.729 -2.645 0.724 1.00 1.09 C ATOM 1213 O GLU A 93 -17.265 -1.846 1.495 1.00 1.10 O ATOM 1214 CB GLU A 93 -14.586 -3.574 1.627 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.774 -5.064 1.353 1.00 1.02 C ATOM 1216 CD GLU A 93 -14.182 -5.494 0.012 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.949 -5.707 -0.061 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.955 -5.605 -0.971 1.00 1.08 O ATOM 0 H GLU A 93 -14.254 -1.066 1.480 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.983 -3.122 -0.420 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -13.521 -3.353 1.692 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -15.022 -3.330 2.596 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -14.307 -5.638 2.153 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.838 -5.301 1.369 1.00 1.02 H new ATOM 1225 N GLN A 94 -17.402 -3.528 -0.008 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.854 -3.602 0.000 1.00 1.25 C ATOM 1227 C GLN A 94 -19.291 -5.021 -0.329 1.00 1.31 C ATOM 1228 O GLN A 94 -18.467 -5.858 -0.696 1.00 1.28 O ATOM 1229 CB GLN A 94 -19.388 -2.666 -1.067 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.896 -3.061 -2.446 1.00 1.30 C ATOM 1231 CD GLN A 94 -19.178 -2.017 -3.490 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.611 -0.920 -3.465 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -20.063 -2.346 -4.423 1.00 1.42 N ATOM 0 H GLN A 94 -16.955 -4.210 -0.621 1.00 1.16 H new ATOM 0 HA GLN A 94 -19.235 -3.321 0.982 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -20.478 -2.677 -1.051 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -19.077 -1.645 -0.847 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.822 -3.245 -2.404 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -19.369 -3.998 -2.740 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -20.507 -3.264 -4.404 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -20.299 -1.681 -5.159 1.00 1.42 H new ATOM 1242 N THR A 95 -20.596 -5.266 -0.213 1.00 1.39 N ATOM 1243 CA THR A 95 -21.195 -6.567 -0.507 1.00 1.45 C ATOM 1244 C THR A 95 -22.587 -6.326 -1.085 1.00 1.54 C ATOM 1245 O THR A 95 -23.115 -5.216 -0.998 1.00 1.55 O ATOM 1246 CB THR A 95 -21.350 -7.425 0.764 1.00 1.47 C ATOM 1247 OG1 THR A 95 -22.247 -6.775 1.675 1.00 1.49 O ATOM 1248 CG2 THR A 95 -20.003 -7.624 1.446 1.00 1.39 C ATOM 0 H THR A 95 -21.271 -4.563 0.089 1.00 1.39 H new ATOM 0 HA THR A 95 -20.545 -7.096 -1.204 1.00 1.45 H new ATOM 0 HB THR A 95 -21.748 -8.398 0.478 1.00 1.47 H new ATOM 0 HG1 THR A 95 -22.347 -7.322 2.482 1.00 1.49 H new ATOM 0 HG21 THR A 95 -20.135 -8.232 2.341 1.00 1.39 H new ATOM 0 HG22 THR A 95 -19.320 -8.128 0.762 1.00 1.39 H new ATOM 0 HG23 THR A 95 -19.589 -6.655 1.724 1.00 1.39 H new ATOM 1256 N GLY A 96 -23.179 -7.362 -1.672 1.00 1.61 N ATOM 1257 CA GLY A 96 -24.510 -7.216 -2.239 1.00 1.70 C ATOM 1258 C GLY A 96 -25.553 -6.956 -1.168 1.00 1.74 C ATOM 1259 O GLY A 96 -25.217 -6.680 -0.016 1.00 1.69 O ATOM 0 H GLY A 96 -22.767 -8.291 -1.765 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -24.512 -6.394 -2.955 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -24.772 -8.120 -2.790 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.822 -7.043 -1.545 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.928 -6.824 -0.612 1.00 1.87 C ATOM 1265 C GLY A 97 -29.166 -7.572 -1.101 1.00 1.97 C ATOM 1266 O GLY A 97 -29.156 -8.144 -2.194 1.00 2.00 O ATOM 0 H GLY A 97 -27.116 -7.265 -2.496 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -27.651 -7.170 0.384 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -28.143 -5.759 -0.531 1.00 1.87 H new