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 130:sc= -1.22 USER MOD Single : A 53 GLN : amide:sc= -0.251 K(o=-0.25,f=-1.6!) USER MOD Single : A 55 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.15) USER MOD Single : A 59 MET CE :methyl 150:sc= -0.529 (180deg=-1.73!) USER MOD Single : A 60 ASN : amide:sc= -4.29! C(o=-4.3!,f=-8.7!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc=-0.00305 X(o=-0.0031,f=0) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.0207 F(o=-1.9!,f=-0.021) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.64! C(o=-9.1!,f=-5.6!) USER MOD Single : A 76 THR OG1 : rot -8:sc= 0.684 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -140:sc= -3.67! (180deg=-9.54!) 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=-0.46) 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 -3.512 1.972 6.946 1.00 0.45 N ATOM 557 CA CYS A 52 -4.797 1.855 7.634 1.00 0.49 C ATOM 558 C CYS A 52 -4.904 2.791 8.838 1.00 0.56 C ATOM 559 O CYS A 52 -5.983 3.302 9.131 1.00 0.60 O ATOM 560 CB CYS A 52 -5.034 0.409 8.071 1.00 0.53 C ATOM 561 SG CYS A 52 -5.555 -0.688 6.731 1.00 0.50 S ATOM 0 HA CYS A 52 -5.568 2.154 6.923 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -4.116 0.018 8.511 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.793 0.396 8.853 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.813 -1.756 6.731 1.00 0.50 H new ATOM 567 N GLN A 53 -3.792 3.011 9.538 1.00 0.58 N ATOM 568 CA GLN A 53 -3.794 3.890 10.708 1.00 0.67 C ATOM 569 C GLN A 53 -3.797 5.363 10.294 1.00 0.67 C ATOM 570 O GLN A 53 -4.315 6.217 11.014 1.00 0.74 O ATOM 571 CB GLN A 53 -2.602 3.586 11.630 1.00 0.72 C ATOM 572 CG GLN A 53 -1.237 3.776 10.983 1.00 0.73 C ATOM 573 CD GLN A 53 -0.617 5.129 11.290 1.00 0.77 C ATOM 574 OE1 GLN A 53 -0.842 5.703 12.356 1.00 0.81 O ATOM 575 NE2 GLN A 53 0.165 5.647 10.350 1.00 0.82 N ATOM 0 H GLN A 53 -2.886 2.597 9.319 1.00 0.58 H new ATOM 0 HA GLN A 53 -4.711 3.696 11.265 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -2.666 4.228 12.509 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -2.684 2.557 11.981 1.00 0.72 H new ATOM 0 HG2 GLN A 53 -0.566 2.989 11.326 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -1.334 3.664 9.903 1.00 0.73 H new ATOM 0 HE21 GLN A 53 0.324 5.137 9.481 1.00 0.82 H new ATOM 0 HE22 GLN A 53 0.606 6.555 10.497 1.00 0.82 H new ATOM 584 N ARG A 54 -3.219 5.650 9.131 1.00 0.62 N ATOM 585 CA ARG A 54 -3.149 7.015 8.617 1.00 0.64 C ATOM 586 C ARG A 54 -4.458 7.415 7.930 1.00 0.64 C ATOM 587 O ARG A 54 -4.823 8.591 7.905 1.00 0.75 O ATOM 588 CB ARG A 54 -1.974 7.136 7.635 1.00 0.61 C ATOM 589 CG ARG A 54 -1.870 8.487 6.939 1.00 0.70 C ATOM 590 CD ARG A 54 -1.525 9.601 7.914 1.00 0.87 C ATOM 591 NE ARG A 54 -0.158 9.486 8.419 1.00 0.98 N ATOM 592 CZ ARG A 54 0.238 9.952 9.601 1.00 1.21 C ATOM 593 NH1 ARG A 54 -0.628 10.558 10.406 1.00 1.36 N ATOM 594 NH2 ARG A 54 1.502 9.816 9.977 1.00 1.36 N ATOM 0 H ARG A 54 -2.790 4.952 8.524 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.992 7.693 9.456 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -1.046 6.946 8.174 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -2.068 6.358 6.878 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -1.109 8.437 6.161 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -2.815 8.715 6.446 1.00 0.70 H new ATOM 0 HD2 ARG A 54 -1.649 10.565 7.421 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -2.223 9.579 8.751 1.00 0.87 H new ATOM 0 HE ARG A 54 0.533 9.021 7.831 1.00 0.98 H new ATOM 0 HH11 ARG A 54 -1.601 10.668 10.119 1.00 1.36 H new ATOM 0 HH12 ARG A 54 -0.320 10.914 11.311 1.00 1.36 H new ATOM 0 HH21 ARG A 54 2.171 9.354 9.360 1.00 1.36 H new ATOM 0 HH22 ARG A 54 1.806 10.173 10.883 1.00 1.36 H new ATOM 608 N GLN A 55 -5.167 6.430 7.392 1.00 0.59 N ATOM 609 CA GLN A 55 -6.421 6.682 6.690 1.00 0.62 C ATOM 610 C GLN A 55 -7.641 6.438 7.582 1.00 0.68 C ATOM 611 O GLN A 55 -8.753 6.842 7.234 1.00 0.71 O ATOM 612 CB GLN A 55 -6.500 5.789 5.446 1.00 0.57 C ATOM 613 CG GLN A 55 -7.482 6.272 4.390 1.00 0.63 C ATOM 614 CD GLN A 55 -7.077 7.597 3.771 1.00 0.64 C ATOM 615 OE1 GLN A 55 -6.318 7.636 2.802 1.00 0.60 O ATOM 616 NE2 GLN A 55 -7.587 8.690 4.325 1.00 0.76 N ATOM 0 H GLN A 55 -4.895 5.448 7.428 1.00 0.59 H new ATOM 0 HA GLN A 55 -6.434 7.733 6.400 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.508 5.720 4.999 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.781 4.782 5.753 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.564 5.520 3.605 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -8.470 6.373 4.839 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -8.212 8.611 5.127 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -7.354 9.609 3.949 1.00 0.76 H new ATOM 625 N GLY A 56 -7.437 5.799 8.737 1.00 0.71 N ATOM 626 CA GLY A 56 -8.557 5.503 9.615 1.00 0.78 C ATOM 627 C GLY A 56 -9.555 4.518 9.035 1.00 0.77 C ATOM 628 O GLY A 56 -10.739 4.823 8.930 1.00 0.82 O ATOM 0 H GLY A 56 -6.527 5.486 9.075 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -8.173 5.104 10.554 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -9.075 6.432 9.851 1.00 0.78 H new ATOM 632 N VAL A 57 -9.083 3.331 8.676 1.00 0.73 N ATOM 633 CA VAL A 57 -9.937 2.306 8.085 1.00 0.74 C ATOM 634 C VAL A 57 -9.438 0.911 8.453 1.00 0.73 C ATOM 635 O VAL A 57 -8.295 0.570 8.171 1.00 0.68 O ATOM 636 CB VAL A 57 -9.936 2.425 6.549 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.725 1.290 5.937 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.516 3.762 6.131 1.00 0.71 C ATOM 0 H VAL A 57 -8.108 3.052 8.784 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.945 2.454 8.473 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.909 2.364 6.190 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.717 1.385 4.851 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.275 0.339 6.221 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.753 1.326 6.297 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.511 3.837 5.044 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.540 3.844 6.496 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.915 4.567 6.553 1.00 0.71 H new ATOM 648 N PRO A 58 -10.297 0.079 9.065 1.00 0.80 N ATOM 649 CA PRO A 58 -9.909 -1.281 9.460 1.00 0.82 C ATOM 650 C PRO A 58 -9.194 -2.094 8.379 1.00 0.76 C ATOM 651 O PRO A 58 -9.575 -2.070 7.210 1.00 0.73 O ATOM 652 CB PRO A 58 -11.235 -1.908 9.893 1.00 0.91 C ATOM 653 CG PRO A 58 -12.255 -1.135 9.122 1.00 0.90 C ATOM 654 CD PRO A 58 -11.742 0.272 9.251 1.00 0.87 C ATOM 0 HA PRO A 58 -9.155 -1.264 10.247 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.273 -2.971 9.655 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.390 -1.816 10.968 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.310 -1.456 8.082 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.255 -1.245 9.543 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -12.167 0.934 8.497 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.976 0.706 10.223 1.00 0.87 H new ATOM 662 N MET A 59 -8.154 -2.814 8.798 1.00 0.76 N ATOM 663 CA MET A 59 -7.334 -3.644 7.917 1.00 0.72 C ATOM 664 C MET A 59 -8.133 -4.399 6.851 1.00 0.73 C ATOM 665 O MET A 59 -7.655 -4.613 5.730 1.00 0.69 O ATOM 666 CB MET A 59 -6.547 -4.651 8.764 1.00 0.77 C ATOM 667 CG MET A 59 -5.430 -5.388 8.033 1.00 0.74 C ATOM 668 SD MET A 59 -4.010 -4.325 7.700 1.00 0.66 S ATOM 669 CE MET A 59 -3.694 -3.676 9.362 1.00 0.73 C ATOM 0 H MET A 59 -7.853 -2.837 9.772 1.00 0.76 H new ATOM 0 HA MET A 59 -6.670 -2.965 7.382 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.116 -4.125 9.616 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.244 -5.387 9.164 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.110 -6.242 8.630 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.814 -5.783 7.092 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.631 -3.465 9.474 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.264 -2.758 9.509 1.00 0.73 H new ATOM 0 HE3 MET A 59 -3.997 -4.414 10.105 1.00 0.73 H new ATOM 679 N ASN A 60 -9.348 -4.806 7.208 1.00 0.80 N ATOM 680 CA ASN A 60 -10.213 -5.555 6.304 1.00 0.84 C ATOM 681 C ASN A 60 -10.945 -4.665 5.311 1.00 0.82 C ATOM 682 O ASN A 60 -10.841 -4.853 4.102 1.00 0.80 O ATOM 683 CB ASN A 60 -11.242 -6.357 7.104 1.00 0.93 C ATOM 684 CG ASN A 60 -12.157 -5.470 7.937 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.711 -4.799 8.868 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.443 -5.461 7.597 1.00 1.01 N ATOM 0 H ASN A 60 -9.757 -4.627 8.125 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.563 -6.221 5.736 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.845 -6.953 6.419 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.722 -7.055 7.761 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.104 -4.882 8.115 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.769 -6.033 6.818 1.00 1.01 H new ATOM 693 N SER A 61 -11.693 -3.705 5.843 1.00 0.84 N ATOM 694 CA SER A 61 -12.483 -2.770 5.054 1.00 0.84 C ATOM 695 C SER A 61 -12.048 -2.617 3.598 1.00 0.80 C ATOM 696 O SER A 61 -12.891 -2.571 2.707 1.00 0.85 O ATOM 697 CB SER A 61 -12.491 -1.399 5.740 1.00 0.83 C ATOM 698 OG SER A 61 -13.380 -0.489 5.105 1.00 0.85 O ATOM 0 H SER A 61 -11.768 -3.553 6.849 1.00 0.84 H new ATOM 0 HA SER A 61 -13.484 -3.199 5.010 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.780 -1.518 6.784 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.483 -0.985 5.733 1.00 0.83 H new ATOM 0 HG SER A 61 -13.604 0.236 5.725 1.00 0.85 H new ATOM 704 N LEU A 62 -10.747 -2.551 3.345 1.00 0.73 N ATOM 705 CA LEU A 62 -10.268 -2.380 1.977 1.00 0.70 C ATOM 706 C LEU A 62 -9.810 -3.673 1.301 1.00 0.72 C ATOM 707 O LEU A 62 -10.171 -4.772 1.714 1.00 0.77 O ATOM 708 CB LEU A 62 -9.114 -1.380 1.954 1.00 0.62 C ATOM 709 CG LEU A 62 -9.254 -0.129 2.820 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.025 0.736 2.620 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.518 0.633 2.459 1.00 0.67 C ATOM 0 H LEU A 62 -10.016 -2.612 4.053 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.126 -2.017 1.411 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.208 -1.903 2.261 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -8.964 -1.061 0.922 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.333 -0.413 3.869 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.109 1.634 3.232 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.136 0.178 2.914 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -7.946 1.018 1.570 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.600 1.520 3.087 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.476 0.932 1.412 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.386 -0.006 2.619 1.00 0.67 H new ATOM 723 N ARG A 63 -9.018 -3.507 0.245 1.00 0.69 N ATOM 724 CA ARG A 63 -8.452 -4.607 -0.535 1.00 0.72 C ATOM 725 C ARG A 63 -7.448 -3.975 -1.497 1.00 0.69 C ATOM 726 O ARG A 63 -7.757 -2.965 -2.133 1.00 0.70 O ATOM 727 CB ARG A 63 -9.540 -5.332 -1.333 1.00 0.82 C ATOM 728 CG ARG A 63 -8.996 -6.376 -2.297 1.00 0.86 C ATOM 729 CD ARG A 63 -10.055 -6.851 -3.289 1.00 0.95 C ATOM 730 NE ARG A 63 -11.010 -7.795 -2.712 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.014 -8.346 -3.394 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.193 -8.041 -4.674 1.00 1.14 N ATOM 733 NH2 ARG A 63 -12.830 -9.209 -2.804 1.00 1.14 N ATOM 0 H ARG A 63 -8.746 -2.587 -0.100 1.00 0.69 H new ATOM 0 HA ARG A 63 -7.985 -5.342 0.120 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.228 -5.815 -0.638 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.117 -4.597 -1.894 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.150 -5.958 -2.843 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -8.621 -7.229 -1.732 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -10.597 -5.986 -3.672 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -9.561 -7.320 -4.140 1.00 0.95 H new ATOM 0 HE ARG A 63 -10.902 -8.047 -1.730 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -11.562 -7.385 -5.135 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -12.961 -8.463 -5.196 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -12.691 -9.454 -1.824 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -13.597 -9.628 -3.331 1.00 1.14 H new ATOM 747 N PHE A 64 -6.255 -4.555 -1.598 1.00 0.66 N ATOM 748 CA PHE A 64 -5.215 -4.011 -2.471 1.00 0.64 C ATOM 749 C PHE A 64 -4.911 -4.945 -3.634 1.00 0.72 C ATOM 750 O PHE A 64 -4.897 -6.162 -3.468 1.00 0.75 O ATOM 751 CB PHE A 64 -3.941 -3.752 -1.661 1.00 0.56 C ATOM 752 CG PHE A 64 -4.166 -2.938 -0.420 1.00 0.50 C ATOM 753 CD1 PHE A 64 -4.918 -3.445 0.639 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.652 -1.654 -0.312 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.156 -2.685 1.783 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.884 -0.884 0.826 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.639 -1.404 1.875 1.00 0.42 C ATOM 0 H PHE A 64 -5.984 -5.397 -1.090 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.583 -3.073 -2.887 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.499 -4.708 -1.382 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.217 -3.239 -2.294 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.323 -4.444 0.572 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.064 -1.246 -1.121 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.741 -3.094 2.594 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.479 0.115 0.895 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.821 -0.809 2.758 1.00 0.42 H new ATOM 767 N LEU A 65 -4.653 -4.372 -4.805 1.00 0.75 N ATOM 768 CA LEU A 65 -4.369 -5.169 -5.993 1.00 0.83 C ATOM 769 C LEU A 65 -3.110 -4.741 -6.745 1.00 0.84 C ATOM 770 O LEU A 65 -2.625 -3.617 -6.591 1.00 0.80 O ATOM 771 CB LEU A 65 -5.551 -5.104 -6.960 1.00 0.92 C ATOM 772 CG LEU A 65 -6.961 -5.310 -6.405 1.00 0.93 C ATOM 773 CD1 LEU A 65 -7.958 -5.172 -7.543 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.079 -6.677 -5.745 1.00 0.94 C ATOM 0 H LEU A 65 -4.635 -3.364 -4.957 1.00 0.75 H new ATOM 0 HA LEU A 65 -4.201 -6.183 -5.631 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -5.526 -4.130 -7.448 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -5.387 -5.853 -7.735 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.172 -4.557 -5.645 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -8.969 -5.317 -7.161 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -7.875 -4.177 -7.981 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -7.747 -5.923 -8.305 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.089 -6.807 -5.355 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -6.870 -7.455 -6.480 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -6.362 -6.749 -4.927 1.00 0.94 H new ATOM 786 N PHE A 66 -2.599 -5.655 -7.563 1.00 0.91 N ATOM 787 CA PHE A 66 -1.418 -5.412 -8.384 1.00 0.94 C ATOM 788 C PHE A 66 -1.525 -6.274 -9.641 1.00 1.04 C ATOM 789 O PHE A 66 -2.012 -7.406 -9.583 1.00 1.07 O ATOM 790 CB PHE A 66 -0.143 -5.757 -7.614 1.00 0.89 C ATOM 791 CG PHE A 66 1.110 -5.540 -8.406 1.00 0.93 C ATOM 792 CD1 PHE A 66 1.386 -4.298 -8.963 1.00 0.94 C ATOM 793 CD2 PHE A 66 2.009 -6.581 -8.614 1.00 0.97 C ATOM 794 CE1 PHE A 66 2.536 -4.095 -9.724 1.00 0.99 C ATOM 795 CE2 PHE A 66 3.164 -6.389 -9.373 1.00 1.02 C ATOM 796 CZ PHE A 66 3.427 -5.143 -9.927 1.00 1.03 C ATOM 0 H PHE A 66 -2.994 -6.589 -7.676 1.00 0.91 H new ATOM 0 HA PHE A 66 -1.368 -4.357 -8.653 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -0.100 -5.152 -6.708 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -0.189 -6.800 -7.299 1.00 0.89 H new ATOM 0 HD1 PHE A 66 0.700 -3.479 -8.804 1.00 0.94 H new ATOM 0 HD2 PHE A 66 1.810 -7.551 -8.182 1.00 0.97 H new ATOM 0 HE1 PHE A 66 2.735 -3.125 -10.155 1.00 0.99 H new ATOM 0 HE2 PHE A 66 3.852 -7.207 -9.529 1.00 1.02 H new ATOM 0 HZ PHE A 66 4.321 -4.989 -10.514 1.00 1.03 H new ATOM 806 N GLU A 67 -1.072 -5.742 -10.774 1.00 1.10 N ATOM 807 CA GLU A 67 -1.149 -6.466 -12.040 1.00 1.20 C ATOM 808 C GLU A 67 -2.563 -7.012 -12.201 1.00 1.24 C ATOM 809 O GLU A 67 -2.777 -8.056 -12.820 1.00 1.30 O ATOM 810 CB GLU A 67 -0.148 -7.625 -12.070 1.00 1.22 C ATOM 811 CG GLU A 67 1.314 -7.221 -12.219 1.00 1.21 C ATOM 812 CD GLU A 67 2.254 -8.423 -12.282 1.00 1.25 C ATOM 813 OE1 GLU A 67 2.299 -9.202 -11.303 1.00 1.21 O ATOM 814 OE2 GLU A 67 2.951 -8.593 -13.309 1.00 1.32 O ATOM 0 H GLU A 67 -0.650 -4.816 -10.841 1.00 1.10 H new ATOM 0 HA GLU A 67 -0.906 -5.785 -12.856 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -0.257 -8.201 -11.151 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -0.410 -8.288 -12.894 1.00 1.22 H new ATOM 0 HG2 GLU A 67 1.432 -6.625 -13.124 1.00 1.21 H new ATOM 0 HG3 GLU A 67 1.599 -6.586 -11.380 1.00 1.21 H new ATOM 821 N GLY A 68 -3.529 -6.299 -11.632 1.00 1.20 N ATOM 822 CA GLY A 68 -4.906 -6.735 -11.718 1.00 1.24 C ATOM 823 C GLY A 68 -5.256 -7.719 -10.622 1.00 1.20 C ATOM 824 O GLY A 68 -6.302 -7.592 -9.984 1.00 1.18 O ATOM 0 H GLY A 68 -3.382 -5.432 -11.116 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -5.566 -5.870 -11.653 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -5.081 -7.197 -12.690 1.00 1.24 H new ATOM 828 N GLN A 69 -4.384 -8.697 -10.386 1.00 1.20 N ATOM 829 CA GLN A 69 -4.641 -9.700 -9.357 1.00 1.17 C ATOM 830 C GLN A 69 -4.387 -9.222 -7.930 1.00 1.07 C ATOM 831 O GLN A 69 -3.520 -8.383 -7.679 1.00 1.01 O ATOM 832 CB GLN A 69 -3.837 -10.973 -9.639 1.00 1.22 C ATOM 833 CG GLN A 69 -4.318 -11.728 -10.873 1.00 1.32 C ATOM 834 CD GLN A 69 -3.805 -13.156 -10.939 1.00 1.37 C ATOM 835 OE1 GLN A 69 -2.598 -13.395 -10.952 1.00 1.36 O ATOM 836 NE2 GLN A 69 -4.727 -14.113 -10.984 1.00 1.43 N ATOM 0 H GLN A 69 -3.504 -8.815 -10.887 1.00 1.20 H new ATOM 0 HA GLN A 69 -5.709 -9.908 -9.414 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -2.787 -10.710 -9.768 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -3.896 -11.632 -8.772 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -5.408 -11.740 -10.882 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -3.998 -11.192 -11.767 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -5.717 -13.868 -10.971 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -4.444 -15.092 -11.032 1.00 1.43 H new ATOM 845 N ARG A 70 -5.162 -9.778 -7.004 1.00 1.06 N ATOM 846 CA ARG A 70 -5.087 -9.439 -5.589 1.00 0.98 C ATOM 847 C ARG A 70 -3.682 -9.539 -5.006 1.00 0.93 C ATOM 848 O ARG A 70 -2.774 -10.081 -5.634 1.00 0.97 O ATOM 849 CB ARG A 70 -6.044 -10.334 -4.804 1.00 1.01 C ATOM 850 CG ARG A 70 -6.273 -9.905 -3.379 1.00 0.94 C ATOM 851 CD ARG A 70 -7.552 -10.512 -2.851 1.00 0.99 C ATOM 852 NE ARG A 70 -7.967 -9.892 -1.597 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.169 -10.041 -1.051 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.079 -10.796 -1.652 1.00 1.06 N ATOM 855 NH2 ARG A 70 -9.462 -9.432 0.092 1.00 0.94 N ATOM 0 H ARG A 70 -5.867 -10.484 -7.218 1.00 1.06 H new ATOM 0 HA ARG A 70 -5.376 -8.392 -5.500 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.003 -10.360 -5.321 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -5.653 -11.352 -4.805 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -5.432 -10.214 -2.759 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.328 -8.818 -3.323 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -8.342 -10.397 -3.593 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -7.411 -11.582 -2.699 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.290 -9.306 -1.108 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -9.855 -11.261 -2.532 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.002 -10.912 -1.234 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -8.764 -8.848 0.553 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.385 -9.548 0.509 1.00 0.94 H new ATOM 869 N ILE A 71 -3.514 -9.006 -3.799 1.00 0.85 N ATOM 870 CA ILE A 71 -2.222 -9.025 -3.121 1.00 0.81 C ATOM 871 C ILE A 71 -2.255 -9.814 -1.815 1.00 0.81 C ATOM 872 O ILE A 71 -3.076 -9.552 -0.931 1.00 0.79 O ATOM 873 CB ILE A 71 -1.725 -7.593 -2.818 1.00 0.73 C ATOM 874 CG1 ILE A 71 -1.314 -6.906 -4.121 1.00 0.75 C ATOM 875 CG2 ILE A 71 -0.559 -7.639 -1.842 1.00 0.69 C ATOM 876 CD1 ILE A 71 -0.800 -5.491 -3.937 1.00 0.68 C ATOM 0 H ILE A 71 -4.259 -8.554 -3.269 1.00 0.85 H new ATOM 0 HA ILE A 71 -1.536 -9.520 -3.809 1.00 0.81 H new ATOM 0 HB ILE A 71 -2.531 -7.020 -2.359 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -0.541 -7.502 -4.606 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.170 -6.886 -4.795 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.217 -6.625 -1.636 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -0.881 -8.110 -0.913 1.00 0.69 H new ATOM 0 HG23 ILE A 71 0.257 -8.216 -2.277 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -0.529 -5.073 -4.907 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -1.578 -4.878 -3.482 1.00 0.68 H new ATOM 0 HD13 ILE A 71 0.077 -5.504 -3.290 1.00 0.68 H new ATOM 888 N ALA A 72 -1.342 -10.780 -1.714 1.00 0.85 N ATOM 889 CA ALA A 72 -1.226 -11.629 -0.535 1.00 0.88 C ATOM 890 C ALA A 72 -0.790 -10.791 0.653 1.00 0.82 C ATOM 891 O ALA A 72 -0.115 -9.775 0.495 1.00 0.77 O ATOM 892 CB ALA A 72 -0.215 -12.751 -0.784 1.00 0.95 C ATOM 0 H ALA A 72 -0.665 -10.993 -2.447 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.197 -12.078 -0.324 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.139 -13.377 0.105 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -0.545 -13.358 -1.627 1.00 0.95 H new ATOM 0 HB3 ALA A 72 0.760 -12.319 -1.008 1.00 0.95 H new ATOM 898 N ASP A 73 -1.174 -11.231 1.843 1.00 0.85 N ATOM 899 CA ASP A 73 -0.833 -10.524 3.064 1.00 0.81 C ATOM 900 C ASP A 73 0.647 -10.704 3.422 1.00 0.84 C ATOM 901 O ASP A 73 1.224 -9.891 4.147 1.00 0.81 O ATOM 902 CB ASP A 73 -1.716 -11.029 4.199 1.00 0.86 C ATOM 903 CG ASP A 73 -1.857 -10.025 5.312 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.314 -8.896 5.031 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.514 -10.367 6.464 1.00 0.88 O ATOM 0 H ASP A 73 -1.724 -12.078 1.986 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.005 -9.459 2.908 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -2.703 -11.272 3.806 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.296 -11.952 4.598 1.00 0.86 H new ATOM 910 N ASN A 74 1.251 -11.768 2.902 1.00 0.90 N ATOM 911 CA ASN A 74 2.661 -12.071 3.151 1.00 0.94 C ATOM 912 C ASN A 74 3.509 -11.722 1.940 1.00 0.92 C ATOM 913 O ASN A 74 4.726 -11.885 1.955 1.00 0.95 O ATOM 914 CB ASN A 74 2.832 -13.553 3.483 1.00 1.03 C ATOM 915 CG ASN A 74 2.265 -13.913 4.839 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.936 -12.899 5.632 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 2.130 -15.091 5.175 1.00 1.02 N flip ATOM 0 H ASN A 74 0.782 -12.443 2.299 1.00 0.90 H new ATOM 0 HA ASN A 74 2.992 -11.470 3.998 1.00 0.94 H new ATOM 0 HB2 ASN A 74 2.341 -14.153 2.717 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.891 -13.808 3.457 1.00 1.03 H new ATOM 0 HD21 ASN A 74 2.396 -15.838 4.533 1.00 1.02 H new ATOM 0 HD22 ASN A 74 1.752 -15.319 6.095 1.00 1.02 H new ATOM 924 N HIS A 75 2.848 -11.241 0.891 1.00 0.88 N ATOM 925 CA HIS A 75 3.515 -10.853 -0.347 1.00 0.87 C ATOM 926 C HIS A 75 4.657 -9.865 -0.096 1.00 0.84 C ATOM 927 O HIS A 75 4.802 -9.333 1.005 1.00 0.82 O ATOM 928 CB HIS A 75 2.501 -10.218 -1.305 1.00 0.83 C ATOM 929 CG HIS A 75 2.422 -10.890 -2.641 1.00 0.89 C ATOM 930 ND1 HIS A 75 1.374 -11.420 -3.311 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 3.528 -11.078 -3.444 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 1.858 -11.919 -4.494 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 3.160 -11.700 -4.551 1.00 0.99 N flip ATOM 0 H HIS A 75 1.837 -11.110 0.875 1.00 0.88 H new ATOM 0 HA HIS A 75 3.939 -11.755 -0.788 1.00 0.87 H new ATOM 0 HB2 HIS A 75 1.515 -10.239 -0.840 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.762 -9.170 -1.452 1.00 0.83 H new ATOM 0 HD2 HIS A 75 4.534 -10.767 -3.206 1.00 0.93 H new ATOM 0 HE1 HIS A 75 1.270 -12.411 -5.255 1.00 1.00 H new ATOM 0 HE2 HIS A 75 3.776 -11.966 -5.319 1.00 0.99 H new ATOM 941 N THR A 76 5.457 -9.628 -1.133 1.00 0.86 N ATOM 942 CA THR A 76 6.590 -8.707 -1.081 1.00 0.86 C ATOM 943 C THR A 76 7.182 -8.724 -2.476 1.00 0.90 C ATOM 944 O THR A 76 7.155 -9.759 -3.133 1.00 0.95 O ATOM 945 CB THR A 76 7.675 -9.174 -0.082 1.00 0.91 C ATOM 946 OG1 THR A 76 7.157 -9.128 1.252 1.00 0.89 O ATOM 947 CG2 THR A 76 8.906 -8.280 -0.162 1.00 0.92 C ATOM 0 H THR A 76 5.336 -10.074 -2.042 1.00 0.86 H new ATOM 0 HA THR A 76 6.259 -7.720 -0.757 1.00 0.86 H new ATOM 0 HB THR A 76 7.958 -10.194 -0.341 1.00 0.91 H new ATOM 0 HG1 THR A 76 6.280 -8.691 1.247 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.655 -8.628 0.549 1.00 0.92 H new ATOM 0 HG22 THR A 76 9.318 -8.318 -1.170 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.627 -7.254 0.078 1.00 0.92 H new ATOM 955 N PRO A 77 7.715 -7.582 -2.953 1.00 0.88 N ATOM 956 CA PRO A 77 8.312 -7.513 -4.292 1.00 0.94 C ATOM 957 C PRO A 77 9.234 -8.703 -4.537 1.00 1.02 C ATOM 958 O PRO A 77 9.657 -8.967 -5.664 1.00 1.08 O ATOM 959 CB PRO A 77 9.060 -6.187 -4.263 1.00 0.93 C ATOM 960 CG PRO A 77 8.155 -5.343 -3.442 1.00 0.84 C ATOM 961 CD PRO A 77 7.777 -6.264 -2.293 1.00 0.83 C ATOM 0 HA PRO A 77 7.586 -7.559 -5.104 1.00 0.94 H new ATOM 0 HB2 PRO A 77 10.048 -6.285 -3.812 1.00 0.93 H new ATOM 0 HB3 PRO A 77 9.205 -5.778 -5.263 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.655 -4.441 -3.089 1.00 0.84 H new ATOM 0 HG3 PRO A 77 7.280 -5.022 -4.007 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.519 -6.244 -1.495 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.822 -5.987 -1.847 1.00 0.83 H new ATOM 969 N LYS A 78 9.541 -9.410 -3.452 1.00 1.03 N ATOM 970 CA LYS A 78 10.377 -10.599 -3.491 1.00 1.11 C ATOM 971 C LYS A 78 9.647 -11.615 -4.363 1.00 1.14 C ATOM 972 O LYS A 78 10.252 -12.531 -4.920 1.00 1.21 O ATOM 973 CB LYS A 78 10.550 -11.148 -2.070 1.00 1.12 C ATOM 974 CG LYS A 78 11.345 -12.442 -1.964 1.00 1.20 C ATOM 975 CD LYS A 78 11.359 -12.954 -0.527 1.00 1.22 C ATOM 976 CE LYS A 78 12.053 -14.303 -0.419 1.00 1.31 C ATOM 977 NZ LYS A 78 11.986 -14.854 0.966 1.00 1.33 N ATOM 0 H LYS A 78 9.213 -9.169 -2.517 1.00 1.03 H new ATOM 0 HA LYS A 78 11.367 -10.382 -3.893 1.00 1.11 H new ATOM 0 HB2 LYS A 78 11.041 -10.388 -1.462 1.00 1.12 H new ATOM 0 HB3 LYS A 78 9.562 -11.311 -1.639 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.909 -13.196 -2.619 1.00 1.20 H new ATOM 0 HG3 LYS A 78 12.367 -12.275 -2.305 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.866 -12.231 0.112 1.00 1.22 H new ATOM 0 HD3 LYS A 78 10.336 -13.040 -0.161 1.00 1.22 H new ATOM 0 HE2 LYS A 78 11.590 -15.006 -1.112 1.00 1.31 H new ATOM 0 HE3 LYS A 78 13.096 -14.200 -0.719 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 12.470 -15.774 0.997 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 12.450 -14.196 1.624 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.991 -14.977 1.243 1.00 1.33 H new ATOM 991 N GLU A 79 8.336 -11.427 -4.480 1.00 1.09 N ATOM 992 CA GLU A 79 7.487 -12.308 -5.266 1.00 1.13 C ATOM 993 C GLU A 79 6.859 -11.586 -6.456 1.00 1.12 C ATOM 994 O GLU A 79 6.639 -12.189 -7.507 1.00 1.18 O ATOM 995 CB GLU A 79 6.373 -12.872 -4.383 1.00 1.10 C ATOM 996 CG GLU A 79 6.855 -13.482 -3.082 1.00 1.12 C ATOM 997 CD GLU A 79 7.799 -14.645 -3.303 1.00 1.20 C ATOM 998 OE1 GLU A 79 7.408 -15.604 -4.002 1.00 1.25 O ATOM 999 OE2 GLU A 79 8.930 -14.603 -2.773 1.00 1.23 O ATOM 0 H GLU A 79 7.835 -10.660 -4.032 1.00 1.09 H new ATOM 0 HA GLU A 79 8.116 -13.111 -5.649 1.00 1.13 H new ATOM 0 HB2 GLU A 79 5.666 -12.074 -4.156 1.00 1.10 H new ATOM 0 HB3 GLU A 79 5.828 -13.630 -4.946 1.00 1.10 H new ATOM 0 HG2 GLU A 79 7.358 -12.717 -2.490 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.996 -13.820 -2.503 1.00 1.12 H new ATOM 1006 N LEU A 80 6.573 -10.295 -6.289 1.00 1.06 N ATOM 1007 CA LEU A 80 5.946 -9.492 -7.340 1.00 1.05 C ATOM 1008 C LEU A 80 6.919 -8.817 -8.290 1.00 1.10 C ATOM 1009 O LEU A 80 6.512 -8.297 -9.331 1.00 1.12 O ATOM 1010 CB LEU A 80 5.044 -8.429 -6.717 1.00 0.97 C ATOM 1011 CG LEU A 80 3.784 -8.963 -6.045 1.00 0.94 C ATOM 1012 CD1 LEU A 80 3.022 -7.837 -5.369 1.00 0.85 C ATOM 1013 CD2 LEU A 80 2.926 -9.640 -7.095 1.00 1.00 C ATOM 0 H LEU A 80 6.767 -9.780 -5.430 1.00 1.06 H new ATOM 0 HA LEU A 80 5.373 -10.201 -7.939 1.00 1.05 H new ATOM 0 HB2 LEU A 80 5.622 -7.871 -5.980 1.00 0.97 H new ATOM 0 HB3 LEU A 80 4.751 -7.722 -7.494 1.00 0.97 H new ATOM 0 HG LEU A 80 4.054 -9.685 -5.275 1.00 0.94 H new ATOM 0 HD11 LEU A 80 2.126 -8.237 -4.895 1.00 0.85 H new ATOM 0 HD12 LEU A 80 3.655 -7.372 -4.614 1.00 0.85 H new ATOM 0 HD13 LEU A 80 2.737 -7.093 -6.113 1.00 0.85 H new ATOM 0 HD21 LEU A 80 2.020 -10.028 -6.630 1.00 1.00 H new ATOM 0 HD22 LEU A 80 2.657 -8.918 -7.866 1.00 1.00 H new ATOM 0 HD23 LEU A 80 3.483 -10.462 -7.545 1.00 1.00 H new ATOM 1025 N GLY A 81 8.197 -8.816 -7.932 1.00 1.11 N ATOM 1026 CA GLY A 81 9.195 -8.190 -8.780 1.00 1.16 C ATOM 1027 C GLY A 81 8.799 -6.775 -9.157 1.00 1.13 C ATOM 1028 O GLY A 81 9.151 -6.277 -10.224 1.00 1.18 O ATOM 0 H GLY A 81 8.559 -9.234 -7.075 1.00 1.11 H new ATOM 0 HA2 GLY A 81 10.155 -8.174 -8.263 1.00 1.16 H new ATOM 0 HA3 GLY A 81 9.330 -8.784 -9.684 1.00 1.16 H new ATOM 1032 N MET A 82 8.053 -6.128 -8.271 1.00 1.05 N ATOM 1033 CA MET A 82 7.611 -4.769 -8.516 1.00 1.02 C ATOM 1034 C MET A 82 8.811 -3.834 -8.616 1.00 1.05 C ATOM 1035 O MET A 82 9.569 -3.688 -7.658 1.00 1.02 O ATOM 1036 CB MET A 82 6.697 -4.298 -7.382 1.00 0.93 C ATOM 1037 CG MET A 82 5.481 -5.180 -7.153 1.00 0.90 C ATOM 1038 SD MET A 82 4.307 -4.474 -5.968 1.00 0.80 S ATOM 1039 CE MET A 82 4.902 -5.162 -4.428 1.00 0.76 C ATOM 0 H MET A 82 7.745 -6.523 -7.382 1.00 1.05 H new ATOM 0 HA MET A 82 7.060 -4.751 -9.456 1.00 1.02 H new ATOM 0 HB2 MET A 82 7.276 -4.251 -6.460 1.00 0.93 H new ATOM 0 HB3 MET A 82 6.361 -3.284 -7.599 1.00 0.93 H new ATOM 0 HG2 MET A 82 4.974 -5.345 -8.104 1.00 0.90 H new ATOM 0 HG3 MET A 82 5.809 -6.155 -6.794 1.00 0.90 H new ATOM 0 HE1 MET A 82 4.054 -5.451 -3.807 1.00 0.76 H new ATOM 0 HE2 MET A 82 5.516 -6.039 -4.634 1.00 0.76 H new ATOM 0 HE3 MET A 82 5.499 -4.416 -3.903 1.00 0.76 H new ATOM 1049 N GLU A 83 8.989 -3.211 -9.779 1.00 1.11 N ATOM 1050 CA GLU A 83 10.091 -2.274 -9.977 1.00 1.14 C ATOM 1051 C GLU A 83 9.752 -0.995 -9.214 1.00 1.08 C ATOM 1052 O GLU A 83 9.030 -1.034 -8.218 1.00 1.01 O ATOM 1053 CB GLU A 83 10.266 -1.970 -11.462 1.00 1.23 C ATOM 1054 CG GLU A 83 11.588 -2.512 -12.089 1.00 1.31 C ATOM 1055 CD GLU A 83 11.719 -2.256 -13.595 1.00 1.40 C ATOM 1056 OE1 GLU A 83 12.277 -1.199 -13.982 1.00 1.43 O ATOM 1057 OE2 GLU A 83 11.291 -3.127 -14.393 1.00 1.44 O ATOM 0 H GLU A 83 8.388 -3.337 -10.594 1.00 1.11 H new ATOM 0 HA GLU A 83 11.024 -2.702 -9.611 1.00 1.14 H new ATOM 0 HB2 GLU A 83 9.422 -2.393 -12.007 1.00 1.23 H new ATOM 0 HB3 GLU A 83 10.229 -0.890 -11.604 1.00 1.23 H new ATOM 0 HG2 GLU A 83 12.434 -2.053 -11.579 1.00 1.31 H new ATOM 0 HG3 GLU A 83 11.650 -3.585 -11.907 1.00 1.31 H new ATOM 1064 N GLU A 84 10.277 0.137 -9.666 1.00 1.12 N ATOM 1065 CA GLU A 84 9.977 1.400 -9.006 1.00 1.08 C ATOM 1066 C GLU A 84 8.829 2.022 -9.783 1.00 1.09 C ATOM 1067 O GLU A 84 8.494 1.559 -10.876 1.00 1.14 O ATOM 1068 CB GLU A 84 11.183 2.347 -9.038 1.00 1.14 C ATOM 1069 CG GLU A 84 12.516 1.734 -8.622 1.00 1.17 C ATOM 1070 CD GLU A 84 13.243 1.060 -9.779 1.00 1.25 C ATOM 1071 OE1 GLU A 84 13.545 1.752 -10.776 1.00 1.31 O ATOM 1072 OE2 GLU A 84 13.517 -0.157 -9.688 1.00 1.25 O ATOM 0 H GLU A 84 10.900 0.207 -10.470 1.00 1.12 H new ATOM 0 HA GLU A 84 9.725 1.230 -7.959 1.00 1.08 H new ATOM 0 HB2 GLU A 84 11.285 2.742 -10.049 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.974 3.194 -8.385 1.00 1.14 H new ATOM 0 HG2 GLU A 84 13.153 2.512 -8.203 1.00 1.17 H new ATOM 0 HG3 GLU A 84 12.344 1.003 -7.832 1.00 1.17 H new ATOM 1079 N GLU A 85 8.220 3.061 -9.222 1.00 1.05 N ATOM 1080 CA GLU A 85 7.115 3.757 -9.881 1.00 1.07 C ATOM 1081 C GLU A 85 5.854 2.903 -10.009 1.00 1.04 C ATOM 1082 O GLU A 85 4.838 3.362 -10.532 1.00 1.06 O ATOM 1083 CB GLU A 85 7.560 4.229 -11.274 1.00 1.17 C ATOM 1084 CG GLU A 85 6.546 5.094 -12.008 1.00 1.21 C ATOM 1085 CD GLU A 85 6.313 6.420 -11.318 1.00 1.19 C ATOM 1086 OE1 GLU A 85 7.272 7.215 -11.226 1.00 1.22 O ATOM 1087 OE2 GLU A 85 5.174 6.663 -10.865 1.00 1.14 O ATOM 0 H GLU A 85 8.472 3.442 -8.310 1.00 1.05 H new ATOM 0 HA GLU A 85 6.858 4.608 -9.250 1.00 1.07 H new ATOM 0 HB2 GLU A 85 8.489 4.790 -11.173 1.00 1.17 H new ATOM 0 HB3 GLU A 85 7.781 3.354 -11.885 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.894 5.273 -13.025 1.00 1.21 H new ATOM 0 HG3 GLU A 85 5.601 4.556 -12.084 1.00 1.21 H new ATOM 1094 N ASP A 86 5.916 1.664 -9.534 1.00 1.00 N ATOM 1095 CA ASP A 86 4.767 0.768 -9.602 1.00 0.97 C ATOM 1096 C ASP A 86 3.505 1.428 -9.079 1.00 0.92 C ATOM 1097 O ASP A 86 3.538 2.544 -8.561 1.00 0.90 O ATOM 1098 CB ASP A 86 5.029 -0.506 -8.801 1.00 0.93 C ATOM 1099 CG ASP A 86 5.459 -1.658 -9.674 1.00 1.00 C ATOM 1100 OD1 ASP A 86 4.695 -2.020 -10.593 1.00 1.05 O ATOM 1101 OD2 ASP A 86 6.559 -2.205 -9.445 1.00 1.01 O ATOM 0 H ASP A 86 6.745 1.258 -9.100 1.00 1.00 H new ATOM 0 HA ASP A 86 4.621 0.521 -10.653 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.800 -0.311 -8.056 1.00 0.93 H new ATOM 0 HB3 ASP A 86 4.125 -0.783 -8.259 1.00 0.93 H new ATOM 1106 N VAL A 87 2.388 0.721 -9.214 1.00 0.92 N ATOM 1107 CA VAL A 87 1.106 1.230 -8.756 1.00 0.88 C ATOM 1108 C VAL A 87 0.300 0.136 -8.082 1.00 0.83 C ATOM 1109 O VAL A 87 0.397 -1.033 -8.446 1.00 0.86 O ATOM 1110 CB VAL A 87 0.275 1.795 -9.931 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.119 2.168 -9.456 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.972 3.006 -10.524 1.00 1.02 C ATOM 0 H VAL A 87 2.347 -0.206 -9.637 1.00 0.92 H new ATOM 0 HA VAL A 87 1.317 2.027 -8.044 1.00 0.88 H new ATOM 0 HB VAL A 87 0.186 1.029 -10.701 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -1.694 2.565 -10.292 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -1.617 1.283 -9.060 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.047 2.924 -8.674 1.00 0.94 H new ATOM 0 HG21 VAL A 87 0.380 3.398 -11.351 1.00 1.02 H new ATOM 0 HG22 VAL A 87 1.080 3.775 -9.759 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.958 2.716 -10.889 1.00 1.02 H new ATOM 1122 N ILE A 88 -0.479 0.522 -7.078 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.339 -0.410 -6.371 1.00 0.72 C ATOM 1124 C ILE A 88 -2.719 0.220 -6.299 1.00 0.73 C ATOM 1125 O ILE A 88 -2.853 1.419 -6.054 1.00 0.72 O ATOM 1126 CB ILE A 88 -0.860 -0.701 -4.929 1.00 0.62 C ATOM 1127 CG1 ILE A 88 0.465 -1.461 -4.949 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -1.895 -1.551 -4.203 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.941 -1.908 -3.573 1.00 0.56 C ATOM 0 H ILE A 88 -0.530 1.482 -6.736 1.00 0.76 H new ATOM 0 HA ILE A 88 -1.332 -1.358 -6.909 1.00 0.72 H new ATOM 0 HB ILE A 88 -0.727 0.251 -4.415 1.00 0.62 H new ATOM 0 HG12 ILE A 88 0.360 -2.337 -5.589 1.00 0.63 H new ATOM 0 HG13 ILE A 88 1.229 -0.827 -5.399 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.553 -1.753 -3.188 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -2.844 -1.016 -4.166 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.030 -2.493 -4.735 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.887 -2.440 -3.670 1.00 0.56 H new ATOM 0 HD12 ILE A 88 1.080 -1.035 -2.935 1.00 0.56 H new ATOM 0 HD13 ILE A 88 0.197 -2.569 -3.128 1.00 0.56 H new ATOM 1141 N GLU A 89 -3.741 -0.596 -6.533 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.117 -0.133 -6.487 1.00 0.80 C ATOM 1143 C GLU A 89 -5.761 -0.638 -5.207 1.00 0.74 C ATOM 1144 O GLU A 89 -5.494 -1.758 -4.773 1.00 0.72 O ATOM 1145 CB GLU A 89 -5.905 -0.671 -7.686 1.00 0.90 C ATOM 1146 CG GLU A 89 -6.427 0.398 -8.635 1.00 0.98 C ATOM 1147 CD GLU A 89 -5.367 0.902 -9.595 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -4.872 0.085 -10.406 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.027 2.106 -9.541 1.00 1.01 O ATOM 0 H GLU A 89 -3.638 -1.586 -6.757 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.127 0.957 -6.518 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -5.267 -1.354 -8.246 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -6.749 -1.254 -7.317 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -7.264 -0.006 -9.205 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -6.812 1.236 -8.054 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.594 0.193 -4.595 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.287 -0.202 -3.378 1.00 0.69 C ATOM 1158 C VAL A 90 -8.770 -0.080 -3.676 1.00 0.77 C ATOM 1159 O VAL A 90 -9.212 0.913 -4.255 1.00 0.82 O ATOM 1160 CB VAL A 90 -6.955 0.715 -2.177 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.518 0.120 -0.892 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.461 0.900 -2.057 1.00 0.54 C ATOM 0 H VAL A 90 -6.805 1.137 -4.919 1.00 0.73 H new ATOM 0 HA VAL A 90 -6.981 -1.212 -3.104 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.414 1.690 -2.343 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.279 0.773 -0.053 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.600 0.023 -0.979 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.078 -0.863 -0.723 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.242 1.547 -1.208 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -4.985 -0.069 -1.907 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.076 1.356 -2.969 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.535 -1.094 -3.300 1.00 0.80 N ATOM 1173 CA TYR A 91 -10.964 -1.059 -3.532 1.00 0.88 C ATOM 1174 C TYR A 91 -11.697 -1.300 -2.231 1.00 0.87 C ATOM 1175 O TYR A 91 -11.304 -2.153 -1.440 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.376 -2.122 -4.547 1.00 0.96 C ATOM 1177 CG TYR A 91 -10.807 -1.914 -5.931 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -9.477 -2.219 -6.214 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -11.605 -1.413 -6.960 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -8.952 -2.033 -7.494 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.089 -1.224 -8.244 1.00 1.13 C ATOM 1182 CZ TYR A 91 -9.763 -1.536 -8.505 1.00 1.10 C ATOM 1183 OH TYR A 91 -9.248 -1.349 -9.771 1.00 1.15 O ATOM 0 H TYR A 91 -9.193 -1.938 -2.840 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.223 -0.077 -3.928 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.061 -3.099 -4.180 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.464 -2.142 -4.613 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -8.842 -2.606 -5.430 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -12.638 -1.168 -6.761 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -7.919 -2.275 -7.697 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -11.720 -0.837 -9.030 1.00 1.13 H new ATOM 0 HH TYR A 91 -9.947 -0.996 -10.360 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.753 -0.525 -2.006 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.569 -0.670 -0.811 1.00 0.92 C ATOM 1195 C GLN A 92 -14.083 -2.106 -0.859 1.00 0.97 C ATOM 1196 O GLN A 92 -14.511 -2.579 -1.916 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.725 0.337 -0.856 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.842 0.128 0.160 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.390 0.247 1.603 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.448 0.978 1.916 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.080 -0.459 2.496 1.00 1.01 N ATOM 0 H GLN A 92 -13.063 0.212 -2.640 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.017 -0.477 0.109 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.314 1.336 -0.712 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.162 0.313 -1.854 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.630 0.858 -0.025 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.279 -0.859 0.007 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.853 -1.051 2.191 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.836 -0.408 3.485 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.016 -2.810 0.266 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.476 -4.189 0.284 1.00 1.00 C ATOM 1212 C GLU A 93 -15.991 -4.237 0.384 1.00 1.09 C ATOM 1213 O GLU A 93 -16.613 -3.431 1.081 1.00 1.10 O ATOM 1214 CB GLU A 93 -13.841 -4.969 1.439 1.00 0.97 C ATOM 1215 CG GLU A 93 -13.922 -6.481 1.248 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.239 -6.949 -0.036 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -11.992 -7.085 -0.039 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -13.953 -7.168 -1.044 1.00 1.08 O ATOM 0 H GLU A 93 -13.657 -2.459 1.154 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.168 -4.660 -0.649 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.796 -4.676 1.538 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.338 -4.698 2.371 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.460 -6.977 2.102 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -14.968 -6.786 1.230 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.571 -5.203 -0.322 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.014 -5.370 -0.375 1.00 1.25 C ATOM 1227 C GLN A 94 -18.344 -6.831 -0.637 1.00 1.31 C ATOM 1228 O GLN A 94 -17.452 -7.633 -0.914 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.553 -4.535 -1.520 1.00 1.29 C ATOM 1230 CG GLN A 94 -17.969 -4.976 -2.849 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.265 -4.015 -3.966 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -17.769 -2.883 -3.982 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.081 -4.455 -4.916 1.00 1.42 N ATOM 0 H GLN A 94 -16.053 -5.889 -0.871 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.459 -5.057 0.569 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.639 -4.618 -1.553 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.318 -3.485 -1.348 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -16.889 -5.085 -2.747 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.366 -5.958 -3.107 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -19.467 -5.398 -4.861 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.322 -3.850 -5.701 1.00 1.42 H new ATOM 1242 N THR A 95 -19.635 -7.155 -0.564 1.00 1.39 N ATOM 1243 CA THR A 95 -20.136 -8.506 -0.805 1.00 1.45 C ATOM 1244 C THR A 95 -21.511 -8.391 -1.460 1.00 1.54 C ATOM 1245 O THR A 95 -22.111 -7.315 -1.465 1.00 1.55 O ATOM 1246 CB THR A 95 -20.300 -9.298 0.507 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.280 -8.656 1.335 1.00 1.49 O ATOM 1248 CG2 THR A 95 -18.978 -9.369 1.261 1.00 1.39 C ATOM 0 H THR A 95 -20.366 -6.482 -0.334 1.00 1.39 H new ATOM 0 HA THR A 95 -19.420 -9.030 -1.438 1.00 1.45 H new ATOM 0 HB THR A 95 -20.622 -10.310 0.263 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.385 -9.161 2.168 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.115 -9.932 2.184 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.232 -9.865 0.641 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.640 -8.360 1.498 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.008 -9.496 -2.008 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.315 -9.470 -2.643 1.00 1.70 C ATOM 1258 C GLY A 96 -24.423 -9.218 -1.638 1.00 1.74 C ATOM 1259 O GLY A 96 -24.164 -8.854 -0.492 1.00 1.69 O ATOM 0 H GLY A 96 -21.536 -10.400 -2.025 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.333 -8.693 -3.407 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -23.492 -10.419 -3.150 1.00 1.70 H new ATOM 1263 N GLY A 97 -25.665 -9.410 -2.067 1.00 1.82 N ATOM 1264 CA GLY A 97 -26.827 -9.209 -1.200 1.00 1.87 C ATOM 1265 C GLY A 97 -27.990 -10.064 -1.698 1.00 1.97 C ATOM 1266 O GLY A 97 -27.891 -10.697 -2.752 1.00 2.00 O ATOM 0 H GLY A 97 -25.897 -9.706 -3.015 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.578 -9.477 -0.173 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.112 -8.157 -1.194 1.00 1.87 H new