USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 52 CYS SG : rot 130:sc= -1.68! USER MOD Single : A 53 GLN : amide:sc= -0.703 K(o=-0.7,f=-1.4!) USER MOD Single : A 55 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.064) USER MOD Single : A 59 MET CE :methyl 157:sc= -0.459 (180deg=-1.76!) USER MOD Single : A 60 ASN : amide:sc= -4.3! C(o=-4.3!,f=-8.8!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc=-0.00312 X(o=-0.0031,f=0) USER MOD Single : A 74 ASN : amide:sc= -2! K(o=-2!,f=-0.0028) USER MOD Single : A 75 HIS : no HD1:sc= -8.88! C(o=-8.9!,f=-5.7!) USER MOD Single : A 76 THR OG1 : rot -7:sc= 0.867 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -139:sc= -3.61! (180deg=-9.57!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.113 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 -3.570 1.925 6.817 1.00 0.45 N ATOM 557 CA CYS A 52 -4.762 1.829 7.657 1.00 0.49 C ATOM 558 C CYS A 52 -4.704 2.766 8.867 1.00 0.56 C ATOM 559 O CYS A 52 -5.727 3.315 9.274 1.00 0.60 O ATOM 560 CB CYS A 52 -4.959 0.386 8.126 1.00 0.53 C ATOM 561 SG CYS A 52 -5.525 -0.739 6.827 1.00 0.50 S ATOM 0 HA CYS A 52 -5.610 2.140 7.047 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -4.017 0.014 8.530 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.682 0.375 8.942 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.769 -1.797 6.809 1.00 0.50 H new ATOM 567 N GLN A 53 -3.516 2.944 9.445 1.00 0.58 N ATOM 568 CA GLN A 53 -3.361 3.815 10.612 1.00 0.67 C ATOM 569 C GLN A 53 -3.348 5.293 10.221 1.00 0.67 C ATOM 570 O GLN A 53 -3.756 6.152 11.004 1.00 0.74 O ATOM 571 CB GLN A 53 -2.093 3.457 11.405 1.00 0.72 C ATOM 572 CG GLN A 53 -0.798 3.554 10.609 1.00 0.73 C ATOM 573 CD GLN A 53 -0.085 4.882 10.790 1.00 0.77 C ATOM 574 OE1 GLN A 53 -0.181 5.516 11.842 1.00 0.81 O ATOM 575 NE2 GLN A 53 0.636 5.310 9.762 1.00 0.82 N ATOM 0 H GLN A 53 -2.653 2.501 9.128 1.00 0.58 H new ATOM 0 HA GLN A 53 -4.228 3.649 11.252 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -2.023 4.117 12.270 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -2.194 2.441 11.787 1.00 0.72 H new ATOM 0 HG2 GLN A 53 -0.131 2.746 10.912 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -1.017 3.407 9.551 1.00 0.73 H new ATOM 0 HE21 GLN A 53 0.688 4.753 8.909 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.138 6.196 9.825 1.00 0.82 H new ATOM 584 N ARG A 54 -2.886 5.586 9.008 1.00 0.62 N ATOM 585 CA ARG A 54 -2.816 6.963 8.523 1.00 0.64 C ATOM 586 C ARG A 54 -4.124 7.380 7.845 1.00 0.64 C ATOM 587 O ARG A 54 -4.293 8.535 7.453 1.00 0.75 O ATOM 588 CB ARG A 54 -1.645 7.110 7.542 1.00 0.61 C ATOM 589 CG ARG A 54 -1.264 8.551 7.230 1.00 0.70 C ATOM 590 CD ARG A 54 -0.715 9.267 8.456 1.00 0.87 C ATOM 591 NE ARG A 54 0.530 8.666 8.931 1.00 0.98 N ATOM 592 CZ ARG A 54 0.971 8.767 10.184 1.00 1.21 C ATOM 593 NH1 ARG A 54 0.265 9.427 11.092 1.00 1.36 N ATOM 594 NH2 ARG A 54 2.120 8.203 10.528 1.00 1.36 N ATOM 0 H ARG A 54 -2.554 4.888 8.342 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.657 7.618 9.379 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.775 6.598 7.954 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.901 6.605 6.611 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.518 8.566 6.435 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -2.138 9.086 6.857 1.00 0.70 H new ATOM 0 HD2 ARG A 54 -0.542 10.316 8.216 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -1.457 9.241 9.254 1.00 0.87 H new ATOM 0 HE ARG A 54 1.094 8.139 8.264 1.00 0.98 H new ATOM 0 HH11 ARG A 54 -0.621 9.861 10.833 1.00 1.36 H new ATOM 0 HH12 ARG A 54 0.608 9.501 12.050 1.00 1.36 H new ATOM 0 HH21 ARG A 54 2.666 7.692 9.834 1.00 1.36 H new ATOM 0 HH22 ARG A 54 2.459 8.280 11.487 1.00 1.36 H new ATOM 608 N GLN A 55 -5.055 6.440 7.723 1.00 0.59 N ATOM 609 CA GLN A 55 -6.332 6.722 7.076 1.00 0.62 C ATOM 610 C GLN A 55 -7.526 6.452 7.997 1.00 0.68 C ATOM 611 O GLN A 55 -8.644 6.867 7.689 1.00 0.71 O ATOM 612 CB GLN A 55 -6.464 5.875 5.806 1.00 0.57 C ATOM 613 CG GLN A 55 -7.254 6.543 4.692 1.00 0.63 C ATOM 614 CD GLN A 55 -6.516 7.715 4.075 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.728 7.546 3.145 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.773 8.914 4.585 1.00 0.76 N ATOM 0 H GLN A 55 -4.951 5.483 8.061 1.00 0.59 H new ATOM 0 HA GLN A 55 -6.343 7.783 6.828 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.467 5.636 5.436 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.944 4.930 6.061 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.474 5.809 3.917 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -8.210 6.887 5.086 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.434 9.009 5.356 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.310 9.740 4.205 1.00 0.76 H new ATOM 625 N GLY A 56 -7.296 5.779 9.127 1.00 0.71 N ATOM 626 CA GLY A 56 -8.398 5.462 10.022 1.00 0.78 C ATOM 627 C GLY A 56 -9.418 4.506 9.433 1.00 0.77 C ATOM 628 O GLY A 56 -10.601 4.824 9.366 1.00 0.82 O ATOM 0 H GLY A 56 -6.380 5.453 9.434 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.995 5.028 10.937 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.902 6.387 10.302 1.00 0.78 H new ATOM 632 N VAL A 57 -8.965 3.328 9.021 1.00 0.73 N ATOM 633 CA VAL A 57 -9.843 2.332 8.415 1.00 0.74 C ATOM 634 C VAL A 57 -9.348 0.920 8.723 1.00 0.73 C ATOM 635 O VAL A 57 -8.215 0.580 8.402 1.00 0.68 O ATOM 636 CB VAL A 57 -9.877 2.503 6.886 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.690 1.398 6.254 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.454 3.860 6.528 1.00 0.71 C ATOM 0 H VAL A 57 -7.990 3.037 9.096 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.840 2.476 8.831 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.859 2.444 6.501 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.706 1.531 5.172 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.242 0.434 6.494 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.709 1.431 6.639 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.474 3.972 5.444 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.468 3.939 6.920 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.835 4.645 6.963 1.00 0.71 H new ATOM 648 N PRO A 58 -10.200 0.075 9.327 1.00 0.80 N ATOM 649 CA PRO A 58 -9.814 -1.301 9.665 1.00 0.82 C ATOM 650 C PRO A 58 -9.133 -2.082 8.539 1.00 0.76 C ATOM 651 O PRO A 58 -9.542 -2.013 7.381 1.00 0.73 O ATOM 652 CB PRO A 58 -11.137 -1.931 10.108 1.00 0.91 C ATOM 653 CG PRO A 58 -12.166 -1.123 9.389 1.00 0.90 C ATOM 654 CD PRO A 58 -11.638 0.274 9.553 1.00 0.87 C ATOM 0 HA PRO A 58 -9.040 -1.318 10.433 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.191 -2.985 9.835 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.266 -1.875 11.189 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.248 -1.407 8.340 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.156 -1.239 9.829 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -12.074 0.964 8.831 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.845 0.677 10.545 1.00 0.87 H new ATOM 662 N MET A 59 -8.091 -2.823 8.908 1.00 0.76 N ATOM 663 CA MET A 59 -7.300 -3.630 7.979 1.00 0.72 C ATOM 664 C MET A 59 -8.130 -4.341 6.907 1.00 0.73 C ATOM 665 O MET A 59 -7.681 -4.520 5.769 1.00 0.69 O ATOM 666 CB MET A 59 -6.502 -4.674 8.772 1.00 0.77 C ATOM 667 CG MET A 59 -5.409 -5.394 7.988 1.00 0.74 C ATOM 668 SD MET A 59 -3.988 -4.332 7.659 1.00 0.66 S ATOM 669 CE MET A 59 -3.627 -3.743 9.334 1.00 0.73 C ATOM 0 H MET A 59 -7.767 -2.881 9.873 1.00 0.76 H new ATOM 0 HA MET A 59 -6.643 -2.938 7.452 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.046 -4.182 9.631 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.196 -5.418 9.162 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.082 -6.271 8.547 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.819 -5.752 7.043 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.585 -3.427 9.392 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.276 -2.900 9.571 1.00 0.73 H new ATOM 0 HE3 MET A 59 -3.802 -4.548 10.048 1.00 0.73 H new ATOM 679 N ASN A 60 -9.341 -4.750 7.278 1.00 0.80 N ATOM 680 CA ASN A 60 -10.233 -5.459 6.370 1.00 0.84 C ATOM 681 C ASN A 60 -10.980 -4.530 5.427 1.00 0.82 C ATOM 682 O ASN A 60 -10.907 -4.676 4.209 1.00 0.80 O ATOM 683 CB ASN A 60 -11.250 -6.280 7.167 1.00 0.93 C ATOM 684 CG ASN A 60 -12.137 -5.415 8.052 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.662 -4.781 8.994 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.430 -5.383 7.744 1.00 1.01 N ATOM 0 H ASN A 60 -9.728 -4.600 8.210 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.603 -6.110 5.763 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.875 -6.847 6.477 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.721 -7.004 7.786 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.072 -4.816 8.298 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.780 -5.925 6.954 1.00 1.01 H new ATOM 693 N SER A 61 -11.706 -3.582 6.009 1.00 0.84 N ATOM 694 CA SER A 61 -12.506 -2.614 5.273 1.00 0.84 C ATOM 695 C SER A 61 -12.105 -2.414 3.812 1.00 0.80 C ATOM 696 O SER A 61 -12.968 -2.329 2.945 1.00 0.85 O ATOM 697 CB SER A 61 -12.486 -1.267 6.007 1.00 0.83 C ATOM 698 OG SER A 61 -13.381 -0.328 5.424 1.00 0.85 O ATOM 0 H SER A 61 -11.755 -3.464 7.021 1.00 0.84 H new ATOM 0 HA SER A 61 -13.512 -3.033 5.239 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.752 -1.420 7.053 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.475 -0.861 5.992 1.00 0.83 H new ATOM 0 HG SER A 61 -13.585 0.377 6.074 1.00 0.85 H new ATOM 704 N LEU A 62 -10.810 -2.351 3.530 1.00 0.73 N ATOM 705 CA LEU A 62 -10.362 -2.135 2.159 1.00 0.70 C ATOM 706 C LEU A 62 -9.932 -3.407 1.427 1.00 0.72 C ATOM 707 O LEU A 62 -10.293 -4.518 1.811 1.00 0.77 O ATOM 708 CB LEU A 62 -9.199 -1.144 2.143 1.00 0.62 C ATOM 709 CG LEU A 62 -9.307 0.076 3.054 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.075 0.937 2.856 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.573 0.862 2.751 1.00 0.67 C ATOM 0 H LEU A 62 -10.063 -2.444 4.218 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.229 -1.744 1.627 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.291 -1.685 2.410 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.071 -0.791 1.120 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.364 -0.245 4.094 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.137 1.814 3.500 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.185 0.362 3.110 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -8.017 1.255 1.815 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.631 1.727 3.411 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.554 1.197 1.714 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.443 0.225 2.910 1.00 0.67 H new ATOM 723 N ARG A 63 -9.164 -3.212 0.359 1.00 0.69 N ATOM 724 CA ARG A 63 -8.627 -4.288 -0.472 1.00 0.72 C ATOM 725 C ARG A 63 -7.639 -3.631 -1.435 1.00 0.69 C ATOM 726 O ARG A 63 -7.954 -2.598 -2.028 1.00 0.70 O ATOM 727 CB ARG A 63 -9.739 -4.976 -1.267 1.00 0.82 C ATOM 728 CG ARG A 63 -9.228 -5.991 -2.281 1.00 0.86 C ATOM 729 CD ARG A 63 -10.314 -6.421 -3.263 1.00 0.95 C ATOM 730 NE ARG A 63 -11.265 -7.377 -2.696 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.289 -7.896 -3.373 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.496 -7.544 -4.637 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.099 -8.773 -2.793 1.00 1.14 N ATOM 0 H ARG A 63 -8.891 -2.283 0.039 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.151 -5.050 0.146 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.413 -5.477 -0.573 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.324 -4.218 -1.788 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.391 -5.562 -2.832 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -8.848 -6.867 -1.756 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -10.856 -5.539 -3.603 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -9.844 -6.864 -4.141 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.137 -7.663 -1.725 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -11.871 -6.877 -5.089 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.280 -7.941 -5.155 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -12.939 -9.052 -1.825 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -13.881 -9.167 -3.315 1.00 1.14 H new ATOM 747 N PHE A 64 -6.455 -4.219 -1.585 1.00 0.66 N ATOM 748 CA PHE A 64 -5.431 -3.653 -2.463 1.00 0.64 C ATOM 749 C PHE A 64 -5.163 -4.547 -3.664 1.00 0.72 C ATOM 750 O PHE A 64 -5.156 -5.770 -3.542 1.00 0.75 O ATOM 751 CB PHE A 64 -4.135 -3.433 -1.677 1.00 0.56 C ATOM 752 CG PHE A 64 -4.324 -2.661 -0.402 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.054 -3.197 0.655 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.795 -1.384 -0.263 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.259 -2.476 1.832 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.993 -0.654 0.907 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.728 -1.204 1.956 1.00 0.42 C ATOM 0 H PHE A 64 -6.181 -5.081 -1.114 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.801 -2.698 -2.835 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.694 -4.402 -1.442 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.423 -2.903 -2.310 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.470 -4.190 0.562 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.224 -0.952 -1.071 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.829 -2.908 2.641 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.577 0.338 1.001 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.883 -0.639 2.863 1.00 0.42 H new ATOM 767 N LEU A 65 -4.928 -3.935 -4.821 1.00 0.75 N ATOM 768 CA LEU A 65 -4.679 -4.694 -6.043 1.00 0.83 C ATOM 769 C LEU A 65 -3.435 -4.250 -6.808 1.00 0.84 C ATOM 770 O LEU A 65 -2.936 -3.136 -6.629 1.00 0.80 O ATOM 771 CB LEU A 65 -5.884 -4.586 -6.978 1.00 0.92 C ATOM 772 CG LEU A 65 -7.281 -4.798 -6.397 1.00 0.93 C ATOM 773 CD1 LEU A 65 -8.304 -4.612 -7.506 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.397 -6.186 -5.781 1.00 0.94 C ATOM 0 H LEU A 65 -4.905 -2.922 -4.938 1.00 0.75 H new ATOM 0 HA LEU A 65 -4.511 -5.722 -5.722 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -5.862 -3.596 -7.434 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -5.746 -5.310 -7.781 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.466 -4.070 -5.607 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.307 -4.761 -7.105 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -8.221 -3.604 -7.912 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.119 -5.338 -8.298 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.398 -6.320 -5.372 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.214 -6.940 -6.546 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -6.662 -6.293 -4.983 1.00 0.94 H new ATOM 786 N PHE A 66 -2.952 -5.139 -7.671 1.00 0.91 N ATOM 787 CA PHE A 66 -1.788 -4.877 -8.511 1.00 0.94 C ATOM 788 C PHE A 66 -1.933 -5.695 -9.794 1.00 1.04 C ATOM 789 O PHE A 66 -2.429 -6.823 -9.764 1.00 1.07 O ATOM 790 CB PHE A 66 -0.500 -5.260 -7.784 1.00 0.89 C ATOM 791 CG PHE A 66 0.737 -5.025 -8.598 1.00 0.93 C ATOM 792 CD1 PHE A 66 1.011 -3.768 -9.118 1.00 0.94 C ATOM 793 CD2 PHE A 66 1.621 -6.066 -8.863 1.00 0.97 C ATOM 794 CE1 PHE A 66 2.146 -3.548 -9.899 1.00 0.99 C ATOM 795 CE2 PHE A 66 2.760 -5.859 -9.642 1.00 1.02 C ATOM 796 CZ PHE A 66 3.020 -4.596 -10.160 1.00 1.03 C ATOM 0 H PHE A 66 -3.358 -6.064 -7.808 1.00 0.91 H new ATOM 0 HA PHE A 66 -1.733 -3.814 -8.745 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -0.431 -4.689 -6.858 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -0.548 -6.313 -7.506 1.00 0.89 H new ATOM 0 HD1 PHE A 66 0.337 -2.949 -8.915 1.00 0.94 H new ATOM 0 HD2 PHE A 66 1.423 -7.048 -8.460 1.00 0.97 H new ATOM 0 HE1 PHE A 66 2.345 -2.565 -10.300 1.00 0.99 H new ATOM 0 HE2 PHE A 66 3.437 -6.677 -9.842 1.00 1.02 H new ATOM 0 HZ PHE A 66 3.900 -4.429 -10.764 1.00 1.03 H new ATOM 806 N GLU A 67 -1.502 -5.126 -10.919 1.00 1.10 N ATOM 807 CA GLU A 67 -1.615 -5.805 -12.207 1.00 1.20 C ATOM 808 C GLU A 67 -3.039 -6.334 -12.353 1.00 1.24 C ATOM 809 O GLU A 67 -3.277 -7.353 -13.003 1.00 1.30 O ATOM 810 CB GLU A 67 -0.627 -6.972 -12.301 1.00 1.22 C ATOM 811 CG GLU A 67 0.836 -6.575 -12.471 1.00 1.21 C ATOM 812 CD GLU A 67 1.762 -7.783 -12.598 1.00 1.25 C ATOM 813 OE1 GLU A 67 1.823 -8.595 -11.648 1.00 1.21 O ATOM 814 OE2 GLU A 67 2.432 -7.921 -13.647 1.00 1.32 O ATOM 0 H GLU A 67 -1.074 -4.201 -10.964 1.00 1.10 H new ATOM 0 HA GLU A 67 -1.383 -5.098 -13.004 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -0.720 -7.578 -11.400 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -0.915 -7.604 -13.141 1.00 1.22 H new ATOM 0 HG2 GLU A 67 0.938 -5.949 -13.357 1.00 1.21 H new ATOM 0 HG3 GLU A 67 1.146 -5.972 -11.618 1.00 1.21 H new ATOM 821 N GLY A 68 -3.983 -5.633 -11.737 1.00 1.20 N ATOM 822 CA GLY A 68 -5.367 -6.054 -11.804 1.00 1.24 C ATOM 823 C GLY A 68 -5.700 -7.074 -10.734 1.00 1.20 C ATOM 824 O GLY A 68 -6.728 -6.960 -10.068 1.00 1.18 O ATOM 0 H GLY A 68 -3.815 -4.785 -11.195 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -6.016 -5.186 -11.692 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -5.570 -6.479 -12.787 1.00 1.24 H new ATOM 828 N GLN A 69 -4.831 -8.065 -10.554 1.00 1.20 N ATOM 829 CA GLN A 69 -5.073 -9.102 -9.554 1.00 1.17 C ATOM 830 C GLN A 69 -4.781 -8.677 -8.118 1.00 1.07 C ATOM 831 O GLN A 69 -3.900 -7.854 -7.859 1.00 1.01 O ATOM 832 CB GLN A 69 -4.287 -10.372 -9.900 1.00 1.22 C ATOM 833 CG GLN A 69 -4.806 -11.079 -11.147 1.00 1.32 C ATOM 834 CD GLN A 69 -4.306 -12.507 -11.275 1.00 1.37 C ATOM 835 OE1 GLN A 69 -3.103 -12.756 -11.325 1.00 1.36 O ATOM 836 NE2 GLN A 69 -5.238 -13.454 -11.331 1.00 1.43 N ATOM 0 H GLN A 69 -3.964 -8.172 -11.080 1.00 1.20 H new ATOM 0 HA GLN A 69 -6.144 -9.299 -9.592 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -3.238 -10.114 -10.047 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -4.331 -11.060 -9.056 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -5.896 -11.083 -11.128 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -4.504 -10.514 -12.029 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -6.225 -13.201 -11.286 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -4.966 -14.433 -11.419 1.00 1.43 H new ATOM 845 N ARG A 70 -5.539 -9.258 -7.193 1.00 1.06 N ATOM 846 CA ARG A 70 -5.428 -8.969 -5.769 1.00 0.98 C ATOM 847 C ARG A 70 -4.011 -9.102 -5.224 1.00 0.93 C ATOM 848 O ARG A 70 -3.122 -9.628 -5.893 1.00 0.97 O ATOM 849 CB ARG A 70 -6.373 -9.883 -4.994 1.00 1.01 C ATOM 850 CG ARG A 70 -6.564 -9.503 -3.549 1.00 0.94 C ATOM 851 CD ARG A 70 -7.836 -10.117 -3.013 1.00 0.99 C ATOM 852 NE ARG A 70 -8.215 -9.537 -1.729 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.405 -9.695 -1.159 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.337 -10.421 -1.764 1.00 1.06 N ATOM 855 NH2 ARG A 70 -9.667 -9.123 0.010 1.00 0.94 N ATOM 0 H ARG A 70 -6.255 -9.950 -7.414 1.00 1.06 H new ATOM 0 HA ARG A 70 -5.705 -7.923 -5.637 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.345 -9.883 -5.488 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -5.991 -10.903 -5.041 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -5.712 -9.842 -2.960 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.606 -8.418 -3.453 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -8.642 -9.969 -3.731 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -7.702 -11.193 -2.901 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.522 -8.974 -1.237 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.139 -10.857 -2.665 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.251 -10.543 -1.328 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -8.954 -8.560 0.474 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.581 -9.246 0.445 1.00 0.94 H new ATOM 869 N ILE A 71 -3.807 -8.613 -4.005 1.00 0.85 N ATOM 870 CA ILE A 71 -2.501 -8.665 -3.359 1.00 0.81 C ATOM 871 C ILE A 71 -2.509 -9.499 -2.081 1.00 0.81 C ATOM 872 O ILE A 71 -3.307 -9.261 -1.169 1.00 0.79 O ATOM 873 CB ILE A 71 -1.983 -7.249 -3.018 1.00 0.73 C ATOM 874 CG1 ILE A 71 -1.597 -6.520 -4.305 1.00 0.75 C ATOM 875 CG2 ILE A 71 -0.795 -7.339 -2.073 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.065 -5.116 -4.085 1.00 0.68 C ATOM 0 H ILE A 71 -4.535 -8.173 -3.442 1.00 0.85 H new ATOM 0 HA ILE A 71 -1.837 -9.141 -4.081 1.00 0.81 H new ATOM 0 HB ILE A 71 -2.772 -6.686 -2.520 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -0.842 -7.105 -4.829 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.469 -6.469 -4.957 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.439 -6.336 -1.840 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.099 -7.839 -1.153 1.00 0.69 H new ATOM 0 HG23 ILE A 71 0.005 -7.907 -2.548 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -0.814 -4.667 -5.046 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -1.826 -4.512 -3.590 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.173 -5.159 -3.461 1.00 0.68 H new ATOM 888 N ALA A 72 -1.604 -10.475 -2.034 1.00 0.85 N ATOM 889 CA ALA A 72 -1.467 -11.366 -0.889 1.00 0.88 C ATOM 890 C ALA A 72 -0.995 -10.575 0.316 1.00 0.82 C ATOM 891 O ALA A 72 -0.315 -9.559 0.177 1.00 0.77 O ATOM 892 CB ALA A 72 -0.473 -12.488 -1.200 1.00 0.95 C ATOM 0 H ALA A 72 -0.947 -10.668 -2.789 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.437 -11.814 -0.671 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.383 -13.144 -0.334 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -0.829 -13.062 -2.055 1.00 0.95 H new ATOM 0 HB3 ALA A 72 0.501 -12.057 -1.432 1.00 0.95 H new ATOM 898 N ASP A 73 -1.354 -11.052 1.500 1.00 0.85 N ATOM 899 CA ASP A 73 -0.978 -10.390 2.735 1.00 0.81 C ATOM 900 C ASP A 73 0.507 -10.596 3.051 1.00 0.84 C ATOM 901 O ASP A 73 1.109 -9.814 3.790 1.00 0.81 O ATOM 902 CB ASP A 73 -1.840 -10.928 3.874 1.00 0.86 C ATOM 903 CG ASP A 73 -1.945 -9.963 5.022 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.397 -8.821 4.793 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.578 -10.346 6.154 1.00 0.88 O ATOM 0 H ASP A 73 -1.908 -11.899 1.628 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.143 -9.319 2.620 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -2.838 -11.149 3.497 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.419 -11.868 4.231 1.00 0.86 H new ATOM 910 N ASN A 74 1.089 -11.646 2.480 1.00 0.90 N ATOM 911 CA ASN A 74 2.502 -11.969 2.685 1.00 0.94 C ATOM 912 C ASN A 74 3.324 -11.585 1.467 1.00 0.92 C ATOM 913 O ASN A 74 4.540 -11.759 1.447 1.00 0.95 O ATOM 914 CB ASN A 74 2.667 -13.463 2.960 1.00 1.03 C ATOM 915 CG ASN A 74 2.129 -13.866 4.317 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.991 -15.054 4.614 1.00 1.14 O ATOM 917 ND2 ASN A 74 1.828 -12.878 5.152 1.00 1.02 N ATOM 0 H ASN A 74 0.600 -12.296 1.865 1.00 0.90 H new ATOM 0 HA ASN A 74 2.858 -11.401 3.544 1.00 0.94 H new ATOM 0 HB2 ASN A 74 2.152 -14.031 2.185 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.723 -13.726 2.899 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.466 -13.089 6.082 1.00 1.02 H new ATOM 0 HD22 ASN A 74 1.959 -11.909 4.863 1.00 1.02 H new ATOM 924 N HIS A 75 2.643 -11.062 0.451 1.00 0.88 N ATOM 925 CA HIS A 75 3.283 -10.637 -0.789 1.00 0.87 C ATOM 926 C HIS A 75 4.441 -9.669 -0.531 1.00 0.84 C ATOM 927 O HIS A 75 4.616 -9.177 0.585 1.00 0.82 O ATOM 928 CB HIS A 75 2.252 -9.960 -1.699 1.00 0.83 C ATOM 929 CG HIS A 75 2.136 -10.584 -3.055 1.00 0.89 C ATOM 930 ND1 HIS A 75 3.220 -10.754 -3.891 1.00 0.94 N ATOM 931 CD2 HIS A 75 1.067 -11.082 -3.718 1.00 0.93 C ATOM 932 CE1 HIS A 75 2.821 -11.334 -5.010 1.00 1.00 C ATOM 933 NE2 HIS A 75 1.519 -11.544 -4.929 1.00 0.99 N ATOM 0 H HIS A 75 1.633 -10.921 0.465 1.00 0.88 H new ATOM 0 HA HIS A 75 3.687 -11.527 -1.272 1.00 0.87 H new ATOM 0 HB2 HIS A 75 1.277 -9.989 -1.212 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.519 -8.910 -1.815 1.00 0.83 H new ATOM 0 HD2 HIS A 75 0.048 -11.111 -3.361 1.00 0.93 H new ATOM 0 HE1 HIS A 75 3.452 -11.592 -5.848 1.00 1.00 H new ATOM 0 HE2 HIS A 75 0.943 -11.979 -5.650 1.00 0.99 H new ATOM 941 N THR A 76 5.218 -9.401 -1.578 1.00 0.86 N ATOM 942 CA THR A 76 6.360 -8.493 -1.522 1.00 0.86 C ATOM 943 C THR A 76 6.919 -8.466 -2.929 1.00 0.90 C ATOM 944 O THR A 76 6.866 -9.477 -3.621 1.00 0.95 O ATOM 945 CB THR A 76 7.464 -9.004 -0.565 1.00 0.91 C ATOM 946 OG1 THR A 76 6.978 -9.000 0.781 1.00 0.89 O ATOM 947 CG2 THR A 76 8.700 -8.117 -0.644 1.00 0.92 C ATOM 0 H THR A 76 5.070 -9.813 -2.499 1.00 0.86 H new ATOM 0 HA THR A 76 6.046 -7.515 -1.156 1.00 0.86 H new ATOM 0 HB THR A 76 7.731 -10.017 -0.864 1.00 0.91 H new ATOM 0 HG1 THR A 76 6.097 -8.571 0.810 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.463 -8.495 0.037 1.00 0.92 H new ATOM 0 HG22 THR A 76 9.088 -8.123 -1.663 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.435 -7.098 -0.363 1.00 0.92 H new ATOM 955 N PRO A 77 7.450 -7.311 -3.380 1.00 0.88 N ATOM 956 CA PRO A 77 8.017 -7.202 -4.729 1.00 0.94 C ATOM 957 C PRO A 77 8.922 -8.391 -5.038 1.00 1.02 C ATOM 958 O PRO A 77 9.314 -8.618 -6.183 1.00 1.08 O ATOM 959 CB PRO A 77 8.777 -5.885 -4.672 1.00 0.93 C ATOM 960 CG PRO A 77 7.899 -5.061 -3.801 1.00 0.84 C ATOM 961 CD PRO A 77 7.540 -6.019 -2.676 1.00 0.83 C ATOM 0 HA PRO A 77 7.272 -7.215 -5.525 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.774 -6.007 -4.248 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.903 -5.443 -5.660 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.415 -4.176 -3.429 1.00 0.84 H new ATOM 0 HG3 PRO A 77 7.014 -4.713 -4.333 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.301 -6.033 -1.896 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.598 -5.750 -2.198 1.00 0.83 H new ATOM 969 N LYS A 78 9.247 -9.137 -3.986 1.00 1.03 N ATOM 970 CA LYS A 78 10.071 -10.331 -4.086 1.00 1.11 C ATOM 971 C LYS A 78 9.312 -11.309 -4.974 1.00 1.14 C ATOM 972 O LYS A 78 9.894 -12.211 -5.578 1.00 1.21 O ATOM 973 CB LYS A 78 10.272 -10.931 -2.689 1.00 1.12 C ATOM 974 CG LYS A 78 11.058 -12.234 -2.647 1.00 1.20 C ATOM 975 CD LYS A 78 11.102 -12.796 -1.231 1.00 1.22 C ATOM 976 CE LYS A 78 11.785 -14.155 -1.186 1.00 1.31 C ATOM 977 NZ LYS A 78 11.746 -14.752 0.182 1.00 1.33 N ATOM 0 H LYS A 78 8.943 -8.926 -3.036 1.00 1.03 H new ATOM 0 HA LYS A 78 11.053 -10.108 -4.503 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.784 -10.197 -2.067 1.00 1.12 H new ATOM 0 HB3 LYS A 78 9.293 -11.102 -2.241 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.600 -12.961 -3.317 1.00 1.20 H new ATOM 0 HG3 LYS A 78 12.073 -12.063 -3.007 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.632 -12.101 -0.580 1.00 1.22 H new ATOM 0 HD3 LYS A 78 10.087 -12.886 -0.843 1.00 1.22 H new ATOM 0 HE2 LYS A 78 11.298 -14.829 -1.891 1.00 1.31 H new ATOM 0 HE3 LYS A 78 12.821 -14.051 -1.508 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 12.221 -15.677 0.171 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 12.232 -14.121 0.850 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.757 -14.875 0.479 1.00 1.33 H new ATOM 991 N GLU A 79 8.000 -11.108 -5.054 1.00 1.09 N ATOM 992 CA GLU A 79 7.123 -11.953 -5.849 1.00 1.13 C ATOM 993 C GLU A 79 6.475 -11.184 -6.998 1.00 1.12 C ATOM 994 O GLU A 79 6.225 -11.749 -8.063 1.00 1.18 O ATOM 995 CB GLU A 79 6.026 -12.539 -4.960 1.00 1.10 C ATOM 996 CG GLU A 79 6.534 -13.197 -3.694 1.00 1.12 C ATOM 997 CD GLU A 79 7.461 -14.359 -3.976 1.00 1.20 C ATOM 998 OE1 GLU A 79 7.045 -15.290 -4.698 1.00 1.25 O ATOM 999 OE2 GLU A 79 8.604 -14.345 -3.474 1.00 1.23 O ATOM 0 H GLU A 79 7.517 -10.353 -4.568 1.00 1.09 H new ATOM 0 HA GLU A 79 7.734 -12.749 -6.275 1.00 1.13 H new ATOM 0 HB2 GLU A 79 5.331 -11.744 -4.689 1.00 1.10 H new ATOM 0 HB3 GLU A 79 5.462 -13.273 -5.535 1.00 1.10 H new ATOM 0 HG2 GLU A 79 7.058 -12.457 -3.089 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.686 -13.547 -3.105 1.00 1.12 H new ATOM 1006 N LEU A 80 6.204 -9.898 -6.780 1.00 1.06 N ATOM 1007 CA LEU A 80 5.560 -9.054 -7.786 1.00 1.05 C ATOM 1008 C LEU A 80 6.516 -8.353 -8.736 1.00 1.10 C ATOM 1009 O LEU A 80 6.090 -7.794 -9.748 1.00 1.12 O ATOM 1010 CB LEU A 80 4.684 -8.006 -7.105 1.00 0.97 C ATOM 1011 CG LEU A 80 3.436 -8.552 -6.422 1.00 0.94 C ATOM 1012 CD1 LEU A 80 2.699 -7.443 -5.688 1.00 0.85 C ATOM 1013 CD2 LEU A 80 2.546 -9.185 -7.474 1.00 1.00 C ATOM 0 H LEU A 80 6.422 -9.415 -5.909 1.00 1.06 H new ATOM 0 HA LEU A 80 4.967 -9.737 -8.394 1.00 1.05 H new ATOM 0 HB2 LEU A 80 5.284 -7.479 -6.363 1.00 0.97 H new ATOM 0 HB3 LEU A 80 4.380 -7.270 -7.849 1.00 0.97 H new ATOM 0 HG LEU A 80 3.719 -9.302 -5.684 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.811 -7.853 -5.207 1.00 0.85 H new ATOM 0 HD12 LEU A 80 3.354 -7.009 -4.932 1.00 0.85 H new ATOM 0 HD13 LEU A 80 2.403 -6.671 -6.398 1.00 0.85 H new ATOM 0 HD21 LEU A 80 1.648 -9.581 -7.000 1.00 1.00 H new ATOM 0 HD22 LEU A 80 2.266 -8.434 -8.213 1.00 1.00 H new ATOM 0 HD23 LEU A 80 3.084 -9.995 -7.966 1.00 1.00 H new ATOM 1025 N GLY A 81 7.803 -8.377 -8.408 1.00 1.11 N ATOM 1026 CA GLY A 81 8.787 -7.729 -9.258 1.00 1.16 C ATOM 1027 C GLY A 81 8.395 -6.299 -9.575 1.00 1.13 C ATOM 1028 O GLY A 81 8.726 -5.767 -10.634 1.00 1.18 O ATOM 0 H GLY A 81 8.181 -8.829 -7.576 1.00 1.11 H new ATOM 0 HA2 GLY A 81 9.759 -7.740 -8.764 1.00 1.16 H new ATOM 0 HA3 GLY A 81 8.895 -8.292 -10.185 1.00 1.16 H new ATOM 1032 N MET A 82 7.677 -5.677 -8.650 1.00 1.05 N ATOM 1033 CA MET A 82 7.242 -4.306 -8.837 1.00 1.02 C ATOM 1034 C MET A 82 8.446 -3.379 -8.934 1.00 1.05 C ATOM 1035 O MET A 82 9.228 -3.273 -7.990 1.00 1.02 O ATOM 1036 CB MET A 82 6.358 -3.867 -7.666 1.00 0.93 C ATOM 1037 CG MET A 82 5.140 -4.746 -7.438 1.00 0.90 C ATOM 1038 SD MET A 82 4.001 -4.072 -6.202 1.00 0.80 S ATOM 1039 CE MET A 82 4.625 -4.819 -4.702 1.00 0.76 C ATOM 0 H MET A 82 7.386 -6.100 -7.768 1.00 1.05 H new ATOM 0 HA MET A 82 6.669 -4.251 -9.763 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.959 -3.856 -6.757 1.00 0.93 H new ATOM 0 HB3 MET A 82 6.025 -2.844 -7.841 1.00 0.93 H new ATOM 0 HG2 MET A 82 4.609 -4.874 -8.382 1.00 0.90 H new ATOM 0 HG3 MET A 82 5.468 -5.736 -7.120 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.789 -5.138 -4.079 1.00 0.76 H new ATOM 0 HE2 MET A 82 5.240 -5.683 -4.954 1.00 0.76 H new ATOM 0 HE3 MET A 82 5.227 -4.092 -4.157 1.00 0.76 H new ATOM 1049 N GLU A 83 8.602 -2.717 -10.078 1.00 1.11 N ATOM 1050 CA GLU A 83 9.707 -1.782 -10.270 1.00 1.14 C ATOM 1051 C GLU A 83 9.399 -0.529 -9.456 1.00 1.08 C ATOM 1052 O GLU A 83 8.700 -0.596 -8.444 1.00 1.01 O ATOM 1053 CB GLU A 83 9.851 -1.428 -11.748 1.00 1.23 C ATOM 1054 CG GLU A 83 11.153 -1.960 -12.425 1.00 1.31 C ATOM 1055 CD GLU A 83 11.249 -1.653 -13.924 1.00 1.40 C ATOM 1056 OE1 GLU A 83 10.795 -2.490 -14.741 1.00 1.44 O ATOM 1057 OE2 GLU A 83 11.809 -0.588 -14.287 1.00 1.43 O ATOM 0 H GLU A 83 7.981 -2.810 -10.882 1.00 1.11 H new ATOM 0 HA GLU A 83 10.645 -2.230 -9.941 1.00 1.14 H new ATOM 0 HB2 GLU A 83 8.990 -1.823 -12.287 1.00 1.23 H new ATOM 0 HB3 GLU A 83 9.821 -0.343 -11.852 1.00 1.23 H new ATOM 0 HG2 GLU A 83 12.016 -1.526 -11.920 1.00 1.31 H new ATOM 0 HG3 GLU A 83 11.210 -3.039 -12.282 1.00 1.31 H new ATOM 1064 N GLU A 84 9.924 0.614 -9.881 1.00 1.12 N ATOM 1065 CA GLU A 84 9.651 1.856 -9.170 1.00 1.08 C ATOM 1066 C GLU A 84 8.490 2.515 -9.897 1.00 1.09 C ATOM 1067 O GLU A 84 8.126 2.092 -10.997 1.00 1.14 O ATOM 1068 CB GLU A 84 10.865 2.793 -9.198 1.00 1.14 C ATOM 1069 CG GLU A 84 12.201 2.154 -8.835 1.00 1.17 C ATOM 1070 CD GLU A 84 12.894 1.515 -10.033 1.00 1.25 C ATOM 1071 OE1 GLU A 84 13.180 2.239 -11.012 1.00 1.31 O ATOM 1072 OE2 GLU A 84 13.159 0.295 -9.991 1.00 1.25 O ATOM 0 H GLU A 84 10.529 0.707 -10.697 1.00 1.12 H new ATOM 0 HA GLU A 84 9.422 1.652 -8.124 1.00 1.08 H new ATOM 0 HB2 GLU A 84 10.947 3.221 -10.197 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.679 3.619 -8.511 1.00 1.14 H new ATOM 0 HG2 GLU A 84 12.856 2.911 -8.403 1.00 1.17 H new ATOM 0 HG3 GLU A 84 12.040 1.397 -8.068 1.00 1.17 H new ATOM 1079 N GLU A 85 7.904 3.539 -9.286 1.00 1.05 N ATOM 1080 CA GLU A 85 6.791 4.266 -9.895 1.00 1.07 C ATOM 1081 C GLU A 85 5.518 3.428 -10.021 1.00 1.04 C ATOM 1082 O GLU A 85 4.496 3.912 -10.503 1.00 1.06 O ATOM 1083 CB GLU A 85 7.207 4.783 -11.280 1.00 1.17 C ATOM 1084 CG GLU A 85 6.185 5.681 -11.958 1.00 1.21 C ATOM 1085 CD GLU A 85 5.980 6.984 -11.217 1.00 1.19 C ATOM 1086 OE1 GLU A 85 6.948 7.768 -11.122 1.00 1.22 O ATOM 1087 OE2 GLU A 85 4.855 7.221 -10.729 1.00 1.14 O ATOM 0 H GLU A 85 8.180 3.886 -8.368 1.00 1.05 H new ATOM 0 HA GLU A 85 6.557 5.097 -9.229 1.00 1.07 H new ATOM 0 HB2 GLU A 85 8.144 5.332 -11.181 1.00 1.17 H new ATOM 0 HB3 GLU A 85 7.405 3.928 -11.927 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.511 5.893 -12.976 1.00 1.21 H new ATOM 0 HG3 GLU A 85 5.234 5.154 -12.031 1.00 1.21 H new ATOM 1094 N ASP A 86 5.581 2.172 -9.590 1.00 1.00 N ATOM 1095 CA ASP A 86 4.423 1.289 -9.662 1.00 0.97 C ATOM 1096 C ASP A 86 3.180 1.940 -9.086 1.00 0.92 C ATOM 1097 O ASP A 86 3.235 3.038 -8.530 1.00 0.90 O ATOM 1098 CB ASP A 86 4.692 -0.015 -8.913 1.00 0.93 C ATOM 1099 CG ASP A 86 5.091 -1.139 -9.835 1.00 1.00 C ATOM 1100 OD1 ASP A 86 4.302 -1.462 -10.747 1.00 1.05 O ATOM 1101 OD2 ASP A 86 6.191 -1.702 -9.652 1.00 1.01 O ATOM 0 H ASP A 86 6.416 1.745 -9.190 1.00 1.00 H new ATOM 0 HA ASP A 86 4.250 1.081 -10.718 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.482 0.147 -8.180 1.00 0.93 H new ATOM 0 HB3 ASP A 86 3.798 -0.303 -8.360 1.00 0.93 H new ATOM 1106 N VAL A 87 2.054 1.249 -9.219 1.00 0.92 N ATOM 1107 CA VAL A 87 0.787 1.752 -8.713 1.00 0.88 C ATOM 1108 C VAL A 87 -0.013 0.641 -8.058 1.00 0.83 C ATOM 1109 O VAL A 87 0.065 -0.515 -8.465 1.00 0.86 O ATOM 1110 CB VAL A 87 -0.066 2.364 -9.847 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.445 2.733 -9.327 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.629 3.589 -10.415 1.00 1.02 C ATOM 0 H VAL A 87 1.995 0.338 -9.674 1.00 0.92 H new ATOM 0 HA VAL A 87 1.022 2.522 -7.978 1.00 0.88 H new ATOM 0 HB VAL A 87 -0.181 1.626 -10.640 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -2.036 3.163 -10.136 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -1.943 1.840 -8.950 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.347 3.461 -8.522 1.00 0.94 H new ATOM 0 HG21 VAL A 87 0.021 4.014 -11.214 1.00 1.02 H new ATOM 0 HG22 VAL A 87 0.762 4.330 -9.627 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.603 3.303 -10.813 1.00 1.02 H new ATOM 1122 N ILE A 88 -0.764 0.999 -7.023 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.617 0.050 -6.328 1.00 0.72 C ATOM 1124 C ILE A 88 -2.988 0.688 -6.201 1.00 0.73 C ATOM 1125 O ILE A 88 -3.104 1.880 -5.912 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.106 -0.295 -4.908 1.00 0.62 C ATOM 1127 CG1 ILE A 88 0.213 -1.065 -4.987 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.130 -1.160 -4.188 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.717 -1.564 -3.639 1.00 0.56 C ATOM 0 H ILE A 88 -0.797 1.947 -6.647 1.00 0.76 H new ATOM 0 HA ILE A 88 -1.632 -0.879 -6.899 1.00 0.72 H new ATOM 0 HB ILE A 88 -0.952 0.637 -4.364 1.00 0.62 H new ATOM 0 HG12 ILE A 88 0.086 -1.917 -5.655 1.00 0.63 H new ATOM 0 HG13 ILE A 88 0.972 -0.422 -5.432 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.766 -1.400 -3.189 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.073 -0.619 -4.110 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.286 -2.082 -4.748 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.656 -2.100 -3.777 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.878 -0.716 -2.974 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.022 -2.234 -3.200 1.00 0.56 H new ATOM 1141 N GLU A 89 -4.022 -0.110 -6.439 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.393 0.362 -6.344 1.00 0.80 C ATOM 1143 C GLU A 89 -6.010 -0.181 -5.066 1.00 0.74 C ATOM 1144 O GLU A 89 -5.744 -1.318 -4.679 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.214 -0.126 -7.541 1.00 0.90 C ATOM 1146 CG GLU A 89 -6.749 0.980 -8.440 1.00 0.98 C ATOM 1147 CD GLU A 89 -5.706 1.507 -9.407 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -5.239 0.715 -10.258 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.355 2.706 -9.319 1.00 1.01 O ATOM 0 H GLU A 89 -3.933 -1.092 -6.700 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.394 1.452 -6.337 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -5.596 -0.795 -8.140 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.054 -0.714 -7.172 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -7.603 0.603 -9.003 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -7.112 1.801 -7.822 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.821 0.635 -4.406 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.489 0.202 -3.187 1.00 0.69 C ATOM 1158 C VAL A 90 -8.977 0.349 -3.445 1.00 0.77 C ATOM 1159 O VAL A 90 -9.424 1.364 -3.979 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.120 1.076 -1.964 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.658 0.440 -0.687 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.621 1.244 -1.873 1.00 0.54 C ATOM 0 H VAL A 90 -7.031 1.592 -4.691 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.187 -0.819 -2.956 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.573 2.060 -2.086 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.394 1.062 0.168 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.743 0.355 -0.752 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.223 -0.552 -0.563 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.376 1.861 -1.008 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.151 0.266 -1.766 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.253 1.726 -2.779 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.743 -0.672 -3.086 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.176 -0.616 -3.283 1.00 0.88 C ATOM 1174 C TYR A 91 -11.880 -0.897 -1.974 1.00 0.87 C ATOM 1175 O TYR A 91 -11.476 -1.780 -1.223 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.621 -1.641 -4.323 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.085 -1.389 -5.713 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -9.764 -1.695 -6.039 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -11.901 -0.846 -6.704 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.268 -1.469 -7.324 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.415 -0.616 -7.993 1.00 1.13 C ATOM 1182 CZ TYR A 91 -10.097 -0.930 -8.297 1.00 1.10 C ATOM 1183 OH TYR A 91 -9.611 -0.703 -9.567 1.00 1.15 O ATOM 0 H TYR A 91 -9.399 -1.534 -2.664 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.435 0.381 -3.639 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.304 -2.632 -3.998 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.710 -1.652 -4.363 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.114 -2.114 -5.285 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -12.926 -0.599 -6.471 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.243 -1.713 -7.560 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -12.061 -0.196 -8.750 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.321 -0.324 -10.126 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.923 -0.122 -1.697 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.712 -0.301 -0.489 1.00 0.92 C ATOM 1195 C GLN A 92 -14.240 -1.730 -0.573 1.00 0.97 C ATOM 1196 O GLN A 92 -14.698 -2.163 -1.636 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.858 0.717 -0.472 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.954 0.481 0.565 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.466 0.546 1.999 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.511 1.258 2.316 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.142 -0.185 2.883 1.00 1.01 N ATOM 0 H GLN A 92 -13.241 0.639 -2.297 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.137 -0.145 0.424 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.434 1.707 -0.303 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.318 0.731 -1.460 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.740 1.224 0.425 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.404 -0.496 0.388 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.926 -0.760 2.576 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.876 -0.170 3.867 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.154 -2.474 0.525 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.625 -3.849 0.506 1.00 1.00 C ATOM 1212 C GLU A 93 -16.138 -3.887 0.641 1.00 1.09 C ATOM 1213 O GLU A 93 -16.736 -3.100 1.379 1.00 1.10 O ATOM 1214 CB GLU A 93 -13.970 -4.674 1.618 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.069 -6.178 1.375 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.421 -6.606 0.060 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.177 -6.752 0.022 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.162 -6.783 -0.937 1.00 1.08 O ATOM 0 H GLU A 93 -13.773 -2.157 1.416 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.343 -4.290 -0.450 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.920 -4.393 1.703 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.443 -4.432 2.570 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.592 -6.707 2.200 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.118 -6.473 1.371 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.743 -4.823 -0.085 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.189 -4.976 -0.108 1.00 1.25 C ATOM 1227 C GLN A 94 -18.538 -6.425 -0.413 1.00 1.31 C ATOM 1228 O GLN A 94 -17.661 -7.224 -0.739 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.747 -4.097 -1.210 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.198 -4.495 -2.568 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.512 -3.494 -3.643 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.007 -2.367 -3.632 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.354 -3.894 -4.589 1.00 1.42 N ATOM 0 H GLN A 94 -16.244 -5.493 -0.671 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.609 -4.693 0.857 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.835 -4.170 -1.220 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.499 -3.055 -1.007 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.117 -4.616 -2.496 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.609 -5.464 -2.850 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -19.747 -4.835 -4.557 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.608 -3.260 -5.347 1.00 1.42 H new ATOM 1242 N THR A 95 -19.830 -6.740 -0.321 1.00 1.39 N ATOM 1243 CA THR A 95 -20.349 -8.078 -0.597 1.00 1.45 C ATOM 1244 C THR A 95 -21.738 -7.928 -1.213 1.00 1.54 C ATOM 1245 O THR A 95 -22.328 -6.848 -1.167 1.00 1.55 O ATOM 1246 CB THR A 95 -20.489 -8.914 0.691 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.443 -8.292 1.564 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.150 -9.021 1.410 1.00 1.39 C ATOM 0 H THR A 95 -20.550 -6.069 -0.051 1.00 1.39 H new ATOM 0 HA THR A 95 -19.654 -8.586 -1.266 1.00 1.45 H new ATOM 0 HB THR A 95 -20.826 -9.915 0.420 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.533 -8.824 2.382 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.270 -9.615 2.316 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.423 -9.501 0.755 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.798 -8.024 1.674 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.258 -9.009 -1.788 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.580 -8.951 -2.390 1.00 1.70 C ATOM 1258 C GLY A 96 -24.662 -8.724 -1.350 1.00 1.74 C ATOM 1259 O GLY A 96 -24.371 -8.403 -0.198 1.00 1.69 O ATOM 0 H GLY A 96 -21.794 -9.915 -1.848 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.609 -8.148 -3.127 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -23.778 -9.881 -2.924 1.00 1.70 H new ATOM 1263 N GLY A 97 -25.915 -8.890 -1.756 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.054 -8.710 -0.854 1.00 1.87 C ATOM 1265 C GLY A 97 -28.236 -9.538 -1.354 1.00 1.97 C ATOM 1266 O GLY A 97 -28.168 -10.134 -2.432 1.00 2.00 O ATOM 0 H GLY A 97 -26.172 -9.150 -2.708 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.783 -9.016 0.156 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.329 -7.657 -0.805 1.00 1.87 H new