USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 431 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 NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.016 K(o=-0.016,f=-0.83) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc=-0.00956 K(o=-0.0096,f=-0.95) USER MOD Single : A 16 ASN : amide:sc= -0.441 K(o=-0.44,f=-5.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= -0.106 (180deg=-0.852) USER MOD Single : A 28 THR OG1 : rot 45:sc= 0.616 USER MOD Single : A 36 THR OG1 : rot 141:sc= 0.633 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -7.2! C(o=-7.2!,f=-9.3!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= -0.075 (180deg=-0.406) USER MOD Single : A 56 SER OG : rot 37:sc= 0.326 USER MOD Single : A 59 SER OG : rot -58:sc= 0.409 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -40.278 -27.958 -14.487 1.00 0.00 N ATOM 2 CA GLY A 1 -41.033 -26.724 -14.378 1.00 0.00 C ATOM 3 C GLY A 1 -40.892 -26.076 -13.015 1.00 0.00 C ATOM 4 O GLY A 1 -41.765 -26.217 -12.159 1.00 0.00 O ATOM 0 H1 GLY A 1 -40.407 -28.361 -15.437 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.269 -27.763 -14.328 1.00 0.00 H new ATOM 0 H3 GLY A 1 -40.616 -28.636 -13.774 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -40.696 -26.027 -15.145 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -42.086 -26.928 -14.573 1.00 0.00 H new ATOM 8 N SER A 2 -39.788 -25.364 -12.812 1.00 0.00 N ATOM 9 CA SER A 2 -39.532 -24.696 -11.542 1.00 0.00 C ATOM 10 C SER A 2 -39.011 -23.280 -11.767 1.00 0.00 C ATOM 11 O SER A 2 -38.326 -23.008 -12.753 1.00 0.00 O ATOM 12 CB SER A 2 -38.524 -25.496 -10.714 1.00 0.00 C ATOM 13 OG SER A 2 -37.246 -25.494 -11.326 1.00 0.00 O ATOM 0 H SER A 2 -39.057 -25.235 -13.511 1.00 0.00 H new ATOM 0 HA SER A 2 -40.474 -24.636 -10.996 1.00 0.00 H new ATOM 0 HB2 SER A 2 -38.452 -25.071 -9.713 1.00 0.00 H new ATOM 0 HB3 SER A 2 -38.875 -26.522 -10.600 1.00 0.00 H new ATOM 0 HG SER A 2 -36.620 -26.010 -10.777 1.00 0.00 H new ATOM 19 N SER A 3 -39.341 -22.380 -10.846 1.00 0.00 N ATOM 20 CA SER A 3 -38.911 -20.991 -10.945 1.00 0.00 C ATOM 21 C SER A 3 -39.081 -20.273 -9.610 1.00 0.00 C ATOM 22 O SER A 3 -40.025 -20.537 -8.866 1.00 0.00 O ATOM 23 CB SER A 3 -39.705 -20.265 -12.032 1.00 0.00 C ATOM 24 OG SER A 3 -41.080 -20.190 -11.695 1.00 0.00 O ATOM 0 H SER A 3 -39.905 -22.589 -10.022 1.00 0.00 H new ATOM 0 HA SER A 3 -37.854 -20.982 -11.210 1.00 0.00 H new ATOM 0 HB2 SER A 3 -39.306 -19.260 -12.169 1.00 0.00 H new ATOM 0 HB3 SER A 3 -39.588 -20.787 -12.982 1.00 0.00 H new ATOM 0 HG SER A 3 -41.566 -19.720 -12.405 1.00 0.00 H new ATOM 30 N GLY A 4 -38.159 -19.362 -9.313 1.00 0.00 N ATOM 31 CA GLY A 4 -38.224 -18.619 -8.067 1.00 0.00 C ATOM 32 C GLY A 4 -36.854 -18.211 -7.564 1.00 0.00 C ATOM 33 O GLY A 4 -36.297 -18.851 -6.672 1.00 0.00 O ATOM 0 H GLY A 4 -37.368 -19.125 -9.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -38.835 -17.728 -8.210 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -38.719 -19.227 -7.310 1.00 0.00 H new ATOM 37 N SER A 5 -36.308 -17.143 -8.138 1.00 0.00 N ATOM 38 CA SER A 5 -34.992 -16.654 -7.745 1.00 0.00 C ATOM 39 C SER A 5 -35.035 -15.158 -7.448 1.00 0.00 C ATOM 40 O SER A 5 -35.734 -14.400 -8.121 1.00 0.00 O ATOM 41 CB SER A 5 -33.970 -16.937 -8.848 1.00 0.00 C ATOM 42 OG SER A 5 -33.852 -18.328 -9.089 1.00 0.00 O ATOM 0 H SER A 5 -36.757 -16.601 -8.876 1.00 0.00 H new ATOM 0 HA SER A 5 -34.692 -17.179 -6.838 1.00 0.00 H new ATOM 0 HB2 SER A 5 -34.270 -16.430 -9.765 1.00 0.00 H new ATOM 0 HB3 SER A 5 -33.000 -16.531 -8.562 1.00 0.00 H new ATOM 0 HG SER A 5 -33.194 -18.482 -9.799 1.00 0.00 H new ATOM 48 N SER A 6 -34.283 -14.740 -6.435 1.00 0.00 N ATOM 49 CA SER A 6 -34.238 -13.336 -6.045 1.00 0.00 C ATOM 50 C SER A 6 -33.305 -12.548 -6.959 1.00 0.00 C ATOM 51 O SER A 6 -33.691 -11.528 -7.529 1.00 0.00 O ATOM 52 CB SER A 6 -33.778 -13.203 -4.592 1.00 0.00 C ATOM 53 OG SER A 6 -34.785 -13.641 -3.696 1.00 0.00 O ATOM 0 H SER A 6 -33.697 -15.354 -5.870 1.00 0.00 H new ATOM 0 HA SER A 6 -35.243 -12.926 -6.140 1.00 0.00 H new ATOM 0 HB2 SER A 6 -32.871 -13.788 -4.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 -33.526 -12.164 -4.381 1.00 0.00 H new ATOM 0 HG SER A 6 -34.466 -13.548 -2.774 1.00 0.00 H new ATOM 59 N GLY A 7 -32.073 -13.029 -7.095 1.00 0.00 N ATOM 60 CA GLY A 7 -31.103 -12.359 -7.941 1.00 0.00 C ATOM 61 C GLY A 7 -31.103 -10.856 -7.744 1.00 0.00 C ATOM 62 O GLY A 7 -30.884 -10.100 -8.690 1.00 0.00 O ATOM 0 H GLY A 7 -31.729 -13.871 -6.634 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -30.108 -12.750 -7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -31.318 -12.586 -8.985 1.00 0.00 H new ATOM 66 N GLN A 8 -31.352 -10.422 -6.513 1.00 0.00 N ATOM 67 CA GLN A 8 -31.383 -8.998 -6.197 1.00 0.00 C ATOM 68 C GLN A 8 -29.999 -8.377 -6.351 1.00 0.00 C ATOM 69 O GLN A 8 -29.816 -7.371 -7.038 1.00 0.00 O ATOM 70 CB GLN A 8 -31.896 -8.782 -4.772 1.00 0.00 C ATOM 71 CG GLN A 8 -32.784 -7.557 -4.625 1.00 0.00 C ATOM 72 CD GLN A 8 -32.805 -7.017 -3.209 1.00 0.00 C ATOM 73 OE1 GLN A 8 -32.410 -7.703 -2.265 1.00 0.00 O ATOM 74 NE2 GLN A 8 -33.266 -5.782 -3.052 1.00 0.00 N ATOM 0 H GLN A 8 -31.535 -11.035 -5.718 1.00 0.00 H new ATOM 0 HA GLN A 8 -32.061 -8.510 -6.898 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -32.453 -9.664 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -31.044 -8.686 -4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -32.435 -6.777 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -33.800 -7.811 -4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -33.583 -5.249 -3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -33.303 -5.366 -2.121 1.00 0.00 H new ATOM 83 N PRO A 9 -28.999 -8.987 -5.698 1.00 0.00 N ATOM 84 CA PRO A 9 -27.614 -8.511 -5.747 1.00 0.00 C ATOM 85 C PRO A 9 -26.977 -8.720 -7.117 1.00 0.00 C ATOM 86 O PRO A 9 -27.308 -9.670 -7.827 1.00 0.00 O ATOM 87 CB PRO A 9 -26.907 -9.366 -4.693 1.00 0.00 C ATOM 88 CG PRO A 9 -27.723 -10.609 -4.603 1.00 0.00 C ATOM 89 CD PRO A 9 -29.144 -10.190 -4.861 1.00 0.00 C ATOM 0 HA PRO A 9 -27.545 -7.439 -5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -25.881 -9.587 -4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -26.861 -8.852 -3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -27.394 -11.346 -5.336 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -27.624 -11.071 -3.620 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -29.706 -10.971 -5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -29.673 -9.973 -3.933 1.00 0.00 H new ATOM 97 N SER A 10 -26.063 -7.827 -7.482 1.00 0.00 N ATOM 98 CA SER A 10 -25.382 -7.913 -8.769 1.00 0.00 C ATOM 99 C SER A 10 -23.966 -8.454 -8.600 1.00 0.00 C ATOM 100 O SER A 10 -23.365 -8.367 -7.529 1.00 0.00 O ATOM 101 CB SER A 10 -25.338 -6.538 -9.439 1.00 0.00 C ATOM 102 OG SER A 10 -26.584 -6.222 -10.036 1.00 0.00 O ATOM 0 H SER A 10 -25.777 -7.036 -6.905 1.00 0.00 H new ATOM 0 HA SER A 10 -25.942 -8.601 -9.403 1.00 0.00 H new ATOM 0 HB2 SER A 10 -25.082 -5.778 -8.701 1.00 0.00 H new ATOM 0 HB3 SER A 10 -24.554 -6.524 -10.196 1.00 0.00 H new ATOM 0 HG SER A 10 -26.531 -5.338 -10.456 1.00 0.00 H new ATOM 108 N PRO A 11 -23.419 -9.027 -9.682 1.00 0.00 N ATOM 109 CA PRO A 11 -22.067 -9.593 -9.680 1.00 0.00 C ATOM 110 C PRO A 11 -20.989 -8.520 -9.582 1.00 0.00 C ATOM 111 O PRO A 11 -21.207 -7.355 -9.915 1.00 0.00 O ATOM 112 CB PRO A 11 -21.983 -10.315 -11.027 1.00 0.00 C ATOM 113 CG PRO A 11 -22.963 -9.607 -11.898 1.00 0.00 C ATOM 114 CD PRO A 11 -24.078 -9.165 -10.992 1.00 0.00 C ATOM 0 HA PRO A 11 -21.899 -10.243 -8.821 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -20.976 -10.264 -11.441 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -22.233 -11.371 -10.926 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -22.500 -8.753 -12.392 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -23.335 -10.266 -12.682 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -24.515 -8.223 -11.323 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -24.885 -9.897 -10.961 1.00 0.00 H new ATOM 122 N PRO A 12 -19.796 -8.918 -9.115 1.00 0.00 N ATOM 123 CA PRO A 12 -18.660 -8.005 -8.964 1.00 0.00 C ATOM 124 C PRO A 12 -18.093 -7.556 -10.307 1.00 0.00 C ATOM 125 O PRO A 12 -17.202 -8.200 -10.860 1.00 0.00 O ATOM 126 CB PRO A 12 -17.630 -8.843 -8.202 1.00 0.00 C ATOM 127 CG PRO A 12 -17.971 -10.255 -8.533 1.00 0.00 C ATOM 128 CD PRO A 12 -19.465 -10.291 -8.699 1.00 0.00 C ATOM 0 HA PRO A 12 -18.943 -7.084 -8.454 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.614 -8.598 -8.511 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.689 -8.663 -7.129 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -17.469 -10.574 -9.446 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.650 -10.930 -7.740 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -19.768 -11.022 -9.449 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -19.966 -10.561 -7.769 1.00 0.00 H new ATOM 136 N GLN A 13 -18.616 -6.450 -10.825 1.00 0.00 N ATOM 137 CA GLN A 13 -18.162 -5.917 -12.103 1.00 0.00 C ATOM 138 C GLN A 13 -16.735 -5.388 -11.997 1.00 0.00 C ATOM 139 O GLN A 13 -15.792 -6.020 -12.471 1.00 0.00 O ATOM 140 CB GLN A 13 -19.097 -4.803 -12.577 1.00 0.00 C ATOM 141 CG GLN A 13 -20.500 -5.286 -12.910 1.00 0.00 C ATOM 142 CD GLN A 13 -21.189 -4.413 -13.939 1.00 0.00 C ATOM 143 OE1 GLN A 13 -20.768 -3.285 -14.195 1.00 0.00 O ATOM 144 NE2 GLN A 13 -22.256 -4.932 -14.537 1.00 0.00 N ATOM 0 H GLN A 13 -19.354 -5.906 -10.379 1.00 0.00 H new ATOM 0 HA GLN A 13 -18.176 -6.728 -12.831 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -19.159 -4.038 -11.803 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -18.666 -4.329 -13.459 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -20.449 -6.309 -13.283 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -21.098 -5.308 -11.999 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -22.570 -5.871 -14.294 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -22.761 -4.391 -15.239 1.00 0.00 H new ATOM 153 N ARG A 14 -16.586 -4.225 -11.371 1.00 0.00 N ATOM 154 CA ARG A 14 -15.275 -3.610 -11.204 1.00 0.00 C ATOM 155 C ARG A 14 -15.094 -3.094 -9.780 1.00 0.00 C ATOM 156 O ARG A 14 -14.796 -1.921 -9.551 1.00 0.00 O ATOM 157 CB ARG A 14 -15.094 -2.463 -12.200 1.00 0.00 C ATOM 158 CG ARG A 14 -14.867 -2.928 -13.629 1.00 0.00 C ATOM 159 CD ARG A 14 -14.438 -1.778 -14.527 1.00 0.00 C ATOM 160 NE ARG A 14 -13.838 -2.250 -15.772 1.00 0.00 N ATOM 161 CZ ARG A 14 -12.565 -2.616 -15.883 1.00 0.00 C ATOM 162 NH1 ARG A 14 -11.763 -2.563 -14.828 1.00 0.00 N ATOM 163 NH2 ARG A 14 -12.093 -3.035 -17.050 1.00 0.00 N ATOM 0 H ARG A 14 -17.357 -3.690 -10.971 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.518 -4.371 -11.396 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -15.977 -1.825 -12.170 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -14.248 -1.851 -11.887 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -14.104 -3.706 -13.643 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -15.783 -3.373 -14.018 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -15.302 -1.154 -14.755 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -13.723 -1.150 -13.995 1.00 0.00 H new ATOM 0 HE ARG A 14 -14.428 -2.302 -16.602 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.123 -2.241 -13.930 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.786 -2.844 -14.915 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.707 -3.077 -17.863 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.116 -3.316 -17.134 1.00 0.00 H new ATOM 177 N PRO A 15 -15.279 -3.988 -8.798 1.00 0.00 N ATOM 178 CA PRO A 15 -15.142 -3.646 -7.379 1.00 0.00 C ATOM 179 C PRO A 15 -13.695 -3.369 -6.987 1.00 0.00 C ATOM 180 O PRO A 15 -12.764 -3.858 -7.626 1.00 0.00 O ATOM 181 CB PRO A 15 -15.661 -4.895 -6.661 1.00 0.00 C ATOM 182 CG PRO A 15 -15.449 -6.005 -7.632 1.00 0.00 C ATOM 183 CD PRO A 15 -15.636 -5.403 -8.997 1.00 0.00 C ATOM 0 HA PRO A 15 -15.685 -2.735 -7.125 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -15.118 -5.072 -5.732 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.714 -4.793 -6.400 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.451 -6.430 -7.527 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.160 -6.814 -7.461 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -14.993 -5.879 -9.738 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -16.662 -5.513 -9.348 1.00 0.00 H new ATOM 191 N ASN A 16 -13.513 -2.582 -5.931 1.00 0.00 N ATOM 192 CA ASN A 16 -12.178 -2.240 -5.454 1.00 0.00 C ATOM 193 C ASN A 16 -11.828 -3.035 -4.199 1.00 0.00 C ATOM 194 O ASN A 16 -12.601 -3.073 -3.242 1.00 0.00 O ATOM 195 CB ASN A 16 -12.086 -0.741 -5.164 1.00 0.00 C ATOM 196 CG ASN A 16 -12.486 0.104 -6.358 1.00 0.00 C ATOM 197 OD1 ASN A 16 -12.918 -0.418 -7.386 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.344 1.418 -6.226 1.00 0.00 N ATOM 0 H ASN A 16 -14.273 -2.170 -5.390 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.463 -2.497 -6.236 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.729 -0.497 -4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.066 -0.492 -4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.597 2.038 -6.995 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.982 1.807 -5.355 1.00 0.00 H new ATOM 205 N ARG A 17 -10.659 -3.666 -4.211 1.00 0.00 N ATOM 206 CA ARG A 17 -10.207 -4.460 -3.075 1.00 0.00 C ATOM 207 C ARG A 17 -8.719 -4.245 -2.819 1.00 0.00 C ATOM 208 O ARG A 17 -7.910 -4.261 -3.748 1.00 0.00 O ATOM 209 CB ARG A 17 -10.485 -5.944 -3.320 1.00 0.00 C ATOM 210 CG ARG A 17 -11.958 -6.264 -3.516 1.00 0.00 C ATOM 211 CD ARG A 17 -12.292 -7.667 -3.033 1.00 0.00 C ATOM 212 NE ARG A 17 -13.722 -7.837 -2.791 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.292 -9.012 -2.549 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.557 -10.115 -2.516 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.600 -9.085 -2.338 1.00 0.00 N ATOM 0 H ARG A 17 -10.007 -3.643 -4.995 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.760 -4.135 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.931 -6.268 -4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.106 -6.520 -2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.564 -5.538 -2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.215 -6.170 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.961 -8.394 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.742 -7.875 -2.115 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.316 -7.008 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.551 -10.063 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.997 -11.016 -2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.168 -8.238 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -16.037 -9.988 -2.152 1.00 0.00 H new ATOM 229 N CYS A 18 -8.364 -4.044 -1.555 1.00 0.00 N ATOM 230 CA CYS A 18 -6.973 -3.825 -1.176 1.00 0.00 C ATOM 231 C CYS A 18 -6.071 -4.902 -1.770 1.00 0.00 C ATOM 232 O CYS A 18 -6.257 -6.093 -1.517 1.00 0.00 O ATOM 233 CB CYS A 18 -6.834 -3.811 0.348 1.00 0.00 C ATOM 234 SG CYS A 18 -5.222 -3.204 0.942 1.00 0.00 S ATOM 0 H CYS A 18 -9.021 -4.028 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.663 -2.858 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.623 -3.187 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.992 -4.821 0.726 1.00 0.00 H new ATOM 239 N THR A 19 -5.092 -4.476 -2.563 1.00 0.00 N ATOM 240 CA THR A 19 -4.162 -5.403 -3.194 1.00 0.00 C ATOM 241 C THR A 19 -3.200 -5.998 -2.172 1.00 0.00 C ATOM 242 O THR A 19 -2.283 -6.740 -2.526 1.00 0.00 O ATOM 243 CB THR A 19 -3.350 -4.714 -4.307 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.187 -3.810 -5.036 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.754 -5.741 -5.257 1.00 0.00 C ATOM 0 H THR A 19 -4.923 -3.494 -2.783 1.00 0.00 H new ATOM 0 HA THR A 19 -4.761 -6.201 -3.633 1.00 0.00 H new ATOM 0 HB THR A 19 -2.536 -4.158 -3.842 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.663 -3.375 -5.741 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.185 -5.231 -6.034 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.094 -6.409 -4.703 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.555 -6.321 -5.715 1.00 0.00 H new ATOM 253 N VAL A 20 -3.414 -5.668 -0.902 1.00 0.00 N ATOM 254 CA VAL A 20 -2.566 -6.171 0.172 1.00 0.00 C ATOM 255 C VAL A 20 -3.328 -7.147 1.062 1.00 0.00 C ATOM 256 O VAL A 20 -2.842 -8.236 1.368 1.00 0.00 O ATOM 257 CB VAL A 20 -2.018 -5.023 1.039 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.394 -5.567 2.315 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.010 -4.197 0.253 1.00 0.00 C ATOM 0 H VAL A 20 -4.168 -5.054 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.731 -6.690 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.848 -4.374 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.012 -4.740 2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.147 -6.111 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.575 -6.240 2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.633 -3.390 0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.181 -4.833 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.493 -3.775 -0.628 1.00 0.00 H new ATOM 269 N CYS A 21 -4.527 -6.749 1.476 1.00 0.00 N ATOM 270 CA CYS A 21 -5.358 -7.587 2.331 1.00 0.00 C ATOM 271 C CYS A 21 -6.720 -7.837 1.690 1.00 0.00 C ATOM 272 O CYS A 21 -7.511 -8.641 2.183 1.00 0.00 O ATOM 273 CB CYS A 21 -5.540 -6.931 3.702 1.00 0.00 C ATOM 274 SG CYS A 21 -6.430 -5.342 3.653 1.00 0.00 S ATOM 0 H CYS A 21 -4.944 -5.851 1.233 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.854 -8.545 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.081 -7.618 4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.559 -6.772 4.150 1.00 0.00 H new ATOM 279 N ARG A 22 -6.985 -7.143 0.588 1.00 0.00 N ATOM 280 CA ARG A 22 -8.251 -7.289 -0.120 1.00 0.00 C ATOM 281 C ARG A 22 -9.430 -7.071 0.824 1.00 0.00 C ATOM 282 O ARG A 22 -10.330 -7.907 0.914 1.00 0.00 O ATOM 283 CB ARG A 22 -8.345 -8.675 -0.760 1.00 0.00 C ATOM 284 CG ARG A 22 -7.167 -9.012 -1.660 1.00 0.00 C ATOM 285 CD ARG A 22 -7.396 -8.527 -3.082 1.00 0.00 C ATOM 286 NE ARG A 22 -6.741 -9.385 -4.065 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.241 -10.543 -4.480 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.397 -10.979 -3.999 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.586 -11.268 -5.378 1.00 0.00 N ATOM 0 H ARG A 22 -6.340 -6.474 0.166 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.290 -6.532 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.416 -9.425 0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.265 -8.736 -1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.261 -8.557 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.007 -10.090 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.466 -8.494 -3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.021 -7.509 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.850 -9.078 -4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.904 -10.425 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.779 -11.869 -4.319 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.697 -10.936 -5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.972 -12.157 -5.695 1.00 0.00 H new ATOM 303 N LYS A 23 -9.419 -5.943 1.526 1.00 0.00 N ATOM 304 CA LYS A 23 -10.487 -5.614 2.463 1.00 0.00 C ATOM 305 C LYS A 23 -11.626 -4.886 1.756 1.00 0.00 C ATOM 306 O LYS A 23 -12.391 -4.153 2.383 1.00 0.00 O ATOM 307 CB LYS A 23 -9.945 -4.750 3.603 1.00 0.00 C ATOM 308 CG LYS A 23 -9.697 -3.305 3.205 1.00 0.00 C ATOM 309 CD LYS A 23 -9.954 -2.356 4.364 1.00 0.00 C ATOM 310 CE LYS A 23 -11.421 -1.965 4.449 1.00 0.00 C ATOM 311 NZ LYS A 23 -12.183 -2.866 5.357 1.00 0.00 N ATOM 0 H LYS A 23 -8.682 -5.241 1.464 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.875 -6.546 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.651 -4.774 4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.013 -5.184 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.668 -3.192 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.343 -3.041 2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.648 -2.828 5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.344 -1.461 4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.503 -0.938 4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.863 -1.994 3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.017 -2.364 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.490 -3.709 4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.575 -3.154 6.150 1.00 0.00 H new ATOM 325 N ARG A 24 -11.733 -5.093 0.447 1.00 0.00 N ATOM 326 CA ARG A 24 -12.779 -4.457 -0.344 1.00 0.00 C ATOM 327 C ARG A 24 -13.012 -3.021 0.118 1.00 0.00 C ATOM 328 O ARG A 24 -14.150 -2.605 0.333 1.00 0.00 O ATOM 329 CB ARG A 24 -14.080 -5.254 -0.245 1.00 0.00 C ATOM 330 CG ARG A 24 -14.697 -5.241 1.145 1.00 0.00 C ATOM 331 CD ARG A 24 -16.211 -5.374 1.083 1.00 0.00 C ATOM 332 NE ARG A 24 -16.644 -6.763 1.210 1.00 0.00 N ATOM 333 CZ ARG A 24 -17.828 -7.123 1.694 1.00 0.00 C ATOM 334 NH1 ARG A 24 -18.692 -6.200 2.094 1.00 0.00 N ATOM 335 NH2 ARG A 24 -18.149 -8.407 1.779 1.00 0.00 N ATOM 0 H ARG A 24 -11.108 -5.696 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.452 -4.438 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.799 -4.849 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.887 -6.286 -0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.283 -6.058 1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.432 -4.314 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.660 -4.780 1.879 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.572 -4.967 0.139 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.002 -7.497 0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.448 -5.212 2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.600 -6.478 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.487 -9.120 1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.058 -8.682 2.151 1.00 0.00 H new ATOM 349 N VAL A 25 -11.926 -2.270 0.269 1.00 0.00 N ATOM 350 CA VAL A 25 -12.012 -0.881 0.705 1.00 0.00 C ATOM 351 C VAL A 25 -13.206 -0.178 0.068 1.00 0.00 C ATOM 352 O VAL A 25 -13.770 0.753 0.641 1.00 0.00 O ATOM 353 CB VAL A 25 -10.728 -0.104 0.359 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.542 -0.662 1.129 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.469 -0.144 -1.139 1.00 0.00 C ATOM 0 H VAL A 25 -10.976 -2.600 0.096 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.138 -0.896 1.788 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.863 0.937 0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.644 -0.100 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.730 -0.575 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.401 -1.711 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.558 0.410 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.354 -1.179 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.309 0.308 -1.666 1.00 0.00 H new ATOM 365 N GLY A 26 -13.587 -0.632 -1.122 1.00 0.00 N ATOM 366 CA GLY A 26 -14.712 -0.035 -1.818 1.00 0.00 C ATOM 367 C GLY A 26 -14.698 1.479 -1.752 1.00 0.00 C ATOM 368 O GLY A 26 -13.677 2.111 -2.025 1.00 0.00 O ATOM 0 H GLY A 26 -13.137 -1.402 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.698 -0.350 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.641 -0.406 -1.385 1.00 0.00 H new ATOM 372 N LEU A 27 -15.834 2.065 -1.390 1.00 0.00 N ATOM 373 CA LEU A 27 -15.950 3.516 -1.290 1.00 0.00 C ATOM 374 C LEU A 27 -14.905 4.080 -0.333 1.00 0.00 C ATOM 375 O LEU A 27 -14.287 5.110 -0.607 1.00 0.00 O ATOM 376 CB LEU A 27 -17.352 3.904 -0.819 1.00 0.00 C ATOM 377 CG LEU A 27 -18.388 4.139 -1.919 1.00 0.00 C ATOM 378 CD1 LEU A 27 -18.046 5.388 -2.717 1.00 0.00 C ATOM 379 CD2 LEU A 27 -18.478 2.927 -2.835 1.00 0.00 C ATOM 0 H LEU A 27 -16.688 1.557 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.776 3.939 -2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.723 3.119 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.274 4.812 -0.221 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.360 4.288 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.794 5.539 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -18.034 6.252 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.064 5.269 -3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.220 3.112 -3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.507 2.747 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.771 2.053 -2.254 1.00 0.00 H new ATOM 391 N THR A 28 -14.710 3.399 0.792 1.00 0.00 N ATOM 392 CA THR A 28 -13.740 3.832 1.790 1.00 0.00 C ATOM 393 C THR A 28 -12.376 3.198 1.540 1.00 0.00 C ATOM 394 O THR A 28 -12.088 2.108 2.033 1.00 0.00 O ATOM 395 CB THR A 28 -14.204 3.479 3.215 1.00 0.00 C ATOM 396 OG1 THR A 28 -14.499 2.080 3.302 1.00 0.00 O ATOM 397 CG2 THR A 28 -15.435 4.287 3.599 1.00 0.00 C ATOM 0 H THR A 28 -15.212 2.545 1.035 1.00 0.00 H new ATOM 0 HA THR A 28 -13.657 4.915 1.702 1.00 0.00 H new ATOM 0 HB THR A 28 -13.398 3.723 3.907 1.00 0.00 H new ATOM 0 HG1 THR A 28 -13.788 1.568 2.864 1.00 0.00 H new ATOM 0 HG21 THR A 28 -15.744 4.021 4.610 1.00 0.00 H new ATOM 0 HG22 THR A 28 -15.199 5.350 3.560 1.00 0.00 H new ATOM 0 HG23 THR A 28 -16.245 4.070 2.902 1.00 0.00 H new ATOM 405 N GLY A 29 -11.539 3.890 0.773 1.00 0.00 N ATOM 406 CA GLY A 29 -10.214 3.379 0.473 1.00 0.00 C ATOM 407 C GLY A 29 -9.259 4.469 0.029 1.00 0.00 C ATOM 408 O GLY A 29 -9.533 5.656 0.208 1.00 0.00 O ATOM 0 H GLY A 29 -11.755 4.795 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.810 2.884 1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.288 2.624 -0.310 1.00 0.00 H new ATOM 412 N PHE A 30 -8.133 4.067 -0.551 1.00 0.00 N ATOM 413 CA PHE A 30 -7.132 5.018 -1.020 1.00 0.00 C ATOM 414 C PHE A 30 -6.398 4.477 -2.243 1.00 0.00 C ATOM 415 O PHE A 30 -5.743 3.437 -2.177 1.00 0.00 O ATOM 416 CB PHE A 30 -6.131 5.328 0.094 1.00 0.00 C ATOM 417 CG PHE A 30 -6.657 6.286 1.124 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.570 7.655 0.925 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.238 5.819 2.292 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.054 8.540 1.870 1.00 0.00 C ATOM 421 CE2 PHE A 30 -7.724 6.699 3.240 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.631 8.061 3.030 1.00 0.00 C ATOM 0 H PHE A 30 -7.891 3.089 -0.708 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.645 5.937 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.848 4.398 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.225 5.743 -0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.118 8.035 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.312 4.755 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.981 9.604 1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.177 6.322 4.145 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.009 8.750 3.771 1.00 0.00 H new ATOM 432 N MET A 31 -6.513 5.190 -3.359 1.00 0.00 N ATOM 433 CA MET A 31 -5.860 4.782 -4.597 1.00 0.00 C ATOM 434 C MET A 31 -4.460 5.379 -4.696 1.00 0.00 C ATOM 435 O MET A 31 -4.295 6.542 -5.066 1.00 0.00 O ATOM 436 CB MET A 31 -6.696 5.210 -5.805 1.00 0.00 C ATOM 437 CG MET A 31 -6.259 4.560 -7.108 1.00 0.00 C ATOM 438 SD MET A 31 -7.610 4.403 -8.292 1.00 0.00 S ATOM 439 CE MET A 31 -7.291 2.769 -8.954 1.00 0.00 C ATOM 0 H MET A 31 -7.052 6.053 -3.431 1.00 0.00 H new ATOM 0 HA MET A 31 -5.773 3.696 -4.591 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.741 4.964 -5.619 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.638 6.293 -5.911 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.458 5.150 -7.553 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.849 3.572 -6.897 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.045 2.526 -9.702 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.303 2.749 -9.415 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.330 2.036 -8.148 1.00 0.00 H new ATOM 449 N CYS A 32 -3.455 4.577 -4.361 1.00 0.00 N ATOM 450 CA CYS A 32 -2.069 5.026 -4.411 1.00 0.00 C ATOM 451 C CYS A 32 -1.764 5.703 -5.744 1.00 0.00 C ATOM 452 O CYS A 32 -2.566 5.652 -6.676 1.00 0.00 O ATOM 453 CB CYS A 32 -1.120 3.844 -4.198 1.00 0.00 C ATOM 454 SG CYS A 32 0.548 4.321 -3.643 1.00 0.00 S ATOM 0 H CYS A 32 -3.575 3.612 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.920 5.752 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.557 3.169 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.035 3.287 -5.131 1.00 0.00 H new ATOM 459 N ARG A 33 -0.598 6.336 -5.827 1.00 0.00 N ATOM 460 CA ARG A 33 -0.187 7.025 -7.045 1.00 0.00 C ATOM 461 C ARG A 33 0.248 6.026 -8.113 1.00 0.00 C ATOM 462 O ARG A 33 -0.022 6.212 -9.300 1.00 0.00 O ATOM 463 CB ARG A 33 0.954 7.998 -6.745 1.00 0.00 C ATOM 464 CG ARG A 33 2.177 7.333 -6.134 1.00 0.00 C ATOM 465 CD ARG A 33 3.411 8.213 -6.259 1.00 0.00 C ATOM 466 NE ARG A 33 4.407 7.908 -5.236 1.00 0.00 N ATOM 467 CZ ARG A 33 5.369 8.749 -4.872 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.463 9.941 -5.446 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.238 8.399 -3.933 1.00 0.00 N ATOM 0 H ARG A 33 0.079 6.386 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.042 7.585 -7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.246 8.498 -7.668 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.593 8.770 -6.065 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.988 7.117 -5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.358 6.378 -6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.853 8.079 -7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.119 9.260 -6.180 1.00 0.00 H new ATOM 0 HE ARG A 33 4.362 6.999 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.796 10.213 -6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.202 10.585 -5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.168 7.483 -3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.976 9.046 -3.655 1.00 0.00 H new ATOM 483 N CYS A 34 0.924 4.966 -7.684 1.00 0.00 N ATOM 484 CA CYS A 34 1.399 3.937 -8.602 1.00 0.00 C ATOM 485 C CYS A 34 0.271 3.457 -9.510 1.00 0.00 C ATOM 486 O CYS A 34 0.503 3.076 -10.657 1.00 0.00 O ATOM 487 CB CYS A 34 1.979 2.756 -7.822 1.00 0.00 C ATOM 488 SG CYS A 34 0.937 2.196 -6.437 1.00 0.00 S ATOM 0 H CYS A 34 1.156 4.797 -6.705 1.00 0.00 H new ATOM 0 HA CYS A 34 2.182 4.372 -9.223 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.133 1.922 -8.507 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.959 3.036 -7.435 1.00 0.00 H new ATOM 493 N GLY A 35 -0.952 3.479 -8.988 1.00 0.00 N ATOM 494 CA GLY A 35 -2.098 3.043 -9.765 1.00 0.00 C ATOM 495 C GLY A 35 -2.808 1.860 -9.138 1.00 0.00 C ATOM 496 O GLY A 35 -3.344 1.003 -9.841 1.00 0.00 O ATOM 0 H GLY A 35 -1.169 3.791 -8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.799 3.871 -9.868 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.771 2.776 -10.770 1.00 0.00 H new ATOM 500 N THR A 36 -2.811 1.810 -7.809 1.00 0.00 N ATOM 501 CA THR A 36 -3.457 0.721 -7.087 1.00 0.00 C ATOM 502 C THR A 36 -4.313 1.253 -5.943 1.00 0.00 C ATOM 503 O THR A 36 -4.313 2.451 -5.657 1.00 0.00 O ATOM 504 CB THR A 36 -2.423 -0.270 -6.521 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.308 0.444 -5.975 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.939 -1.224 -7.603 1.00 0.00 C ATOM 0 H THR A 36 -2.373 2.511 -7.211 1.00 0.00 H new ATOM 0 HA THR A 36 -4.093 0.201 -7.803 1.00 0.00 H new ATOM 0 HB THR A 36 -2.903 -0.851 -5.734 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.015 0.009 -5.147 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.209 -1.914 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.785 -1.787 -7.997 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.475 -0.655 -8.409 1.00 0.00 H new ATOM 514 N THR A 37 -5.043 0.354 -5.289 1.00 0.00 N ATOM 515 CA THR A 37 -5.905 0.733 -4.176 1.00 0.00 C ATOM 516 C THR A 37 -5.531 -0.027 -2.909 1.00 0.00 C ATOM 517 O THR A 37 -5.266 -1.228 -2.949 1.00 0.00 O ATOM 518 CB THR A 37 -7.388 0.471 -4.499 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.728 1.067 -5.757 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.286 1.032 -3.408 1.00 0.00 C ATOM 0 H THR A 37 -5.054 -0.641 -5.511 1.00 0.00 H new ATOM 0 HA THR A 37 -5.760 1.801 -4.013 1.00 0.00 H new ATOM 0 HB THR A 37 -7.540 -0.607 -4.555 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.672 0.895 -5.956 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.329 0.835 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.045 0.556 -2.458 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.130 2.108 -3.325 1.00 0.00 H new ATOM 528 N PHE A 38 -5.512 0.681 -1.784 1.00 0.00 N ATOM 529 CA PHE A 38 -5.170 0.073 -0.504 1.00 0.00 C ATOM 530 C PHE A 38 -6.045 0.632 0.615 1.00 0.00 C ATOM 531 O PHE A 38 -6.823 1.563 0.404 1.00 0.00 O ATOM 532 CB PHE A 38 -3.694 0.311 -0.180 1.00 0.00 C ATOM 533 CG PHE A 38 -2.759 -0.187 -1.245 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.548 -1.545 -1.421 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.090 0.704 -2.069 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.688 -2.005 -2.400 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.229 0.250 -3.050 1.00 0.00 C ATOM 538 CZ PHE A 38 -1.028 -1.107 -3.216 1.00 0.00 C ATOM 0 H PHE A 38 -5.730 1.676 -1.733 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.349 -0.999 -0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.530 1.379 -0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.453 -0.181 0.763 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.061 -2.252 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.243 1.766 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.532 -3.066 -2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.714 0.955 -3.686 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.356 -1.465 -3.982 1.00 0.00 H new ATOM 548 N CYS A 39 -5.911 0.057 1.805 1.00 0.00 N ATOM 549 CA CYS A 39 -6.688 0.496 2.958 1.00 0.00 C ATOM 550 C CYS A 39 -5.888 1.474 3.814 1.00 0.00 C ATOM 551 O CYS A 39 -4.686 1.645 3.619 1.00 0.00 O ATOM 552 CB CYS A 39 -7.112 -0.708 3.802 1.00 0.00 C ATOM 553 SG CYS A 39 -5.722 -1.625 4.540 1.00 0.00 S ATOM 0 H CYS A 39 -5.272 -0.714 1.996 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.578 1.006 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.771 -0.365 4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.692 -1.389 3.179 1.00 0.00 H new ATOM 558 N GLY A 40 -6.565 2.113 4.763 1.00 0.00 N ATOM 559 CA GLY A 40 -5.902 3.065 5.634 1.00 0.00 C ATOM 560 C GLY A 40 -4.677 2.479 6.308 1.00 0.00 C ATOM 561 O GLY A 40 -3.787 3.212 6.739 1.00 0.00 O ATOM 0 H GLY A 40 -7.561 1.988 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.610 3.941 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.604 3.406 6.395 1.00 0.00 H new ATOM 565 N SER A 41 -4.632 1.154 6.401 1.00 0.00 N ATOM 566 CA SER A 41 -3.509 0.470 7.032 1.00 0.00 C ATOM 567 C SER A 41 -2.404 0.189 6.018 1.00 0.00 C ATOM 568 O SER A 41 -1.224 0.139 6.367 1.00 0.00 O ATOM 569 CB SER A 41 -3.977 -0.839 7.670 1.00 0.00 C ATOM 570 OG SER A 41 -4.928 -0.598 8.692 1.00 0.00 O ATOM 0 H SER A 41 -5.360 0.533 6.048 1.00 0.00 H new ATOM 0 HA SER A 41 -3.108 1.122 7.808 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.414 -1.483 6.907 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.121 -1.372 8.084 1.00 0.00 H new ATOM 0 HG SER A 41 -5.212 -1.451 9.082 1.00 0.00 H new ATOM 576 N HIS A 42 -2.796 0.006 4.761 1.00 0.00 N ATOM 577 CA HIS A 42 -1.839 -0.270 3.695 1.00 0.00 C ATOM 578 C HIS A 42 -1.884 0.821 2.630 1.00 0.00 C ATOM 579 O HIS A 42 -1.530 0.588 1.474 1.00 0.00 O ATOM 580 CB HIS A 42 -2.129 -1.631 3.061 1.00 0.00 C ATOM 581 CG HIS A 42 -2.107 -2.765 4.039 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.850 -3.915 3.875 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.425 -2.921 5.198 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.627 -4.729 4.891 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.765 -4.150 5.708 1.00 0.00 N ATOM 0 H HIS A 42 -3.769 0.044 4.456 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.840 -0.286 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.106 -1.597 2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.394 -1.822 2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.741 -2.211 5.639 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.073 -5.703 5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.410 -4.551 6.576 1.00 0.00 H new ATOM 593 N ARG A 43 -2.322 2.011 3.027 1.00 0.00 N ATOM 594 CA ARG A 43 -2.414 3.138 2.105 1.00 0.00 C ATOM 595 C ARG A 43 -1.029 3.686 1.776 1.00 0.00 C ATOM 596 O ARG A 43 -0.790 4.174 0.671 1.00 0.00 O ATOM 597 CB ARG A 43 -3.284 4.244 2.705 1.00 0.00 C ATOM 598 CG ARG A 43 -2.637 4.957 3.881 1.00 0.00 C ATOM 599 CD ARG A 43 -3.570 5.995 4.485 1.00 0.00 C ATOM 600 NE ARG A 43 -3.269 6.249 5.892 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.920 7.137 6.634 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.904 7.853 6.106 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.588 7.312 7.907 1.00 0.00 N ATOM 0 H ARG A 43 -2.619 2.220 3.980 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.873 2.784 1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.514 4.975 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.232 3.814 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.360 4.228 4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.717 5.440 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.489 6.926 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.601 5.654 4.391 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.517 5.715 6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.162 7.722 5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.403 8.535 6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.832 6.764 8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.089 7.995 8.476 1.00 0.00 H new ATOM 617 N TYR A 44 -0.121 3.603 2.742 1.00 0.00 N ATOM 618 CA TYR A 44 1.240 4.094 2.556 1.00 0.00 C ATOM 619 C TYR A 44 1.956 3.312 1.459 1.00 0.00 C ATOM 620 O TYR A 44 1.704 2.127 1.241 1.00 0.00 O ATOM 621 CB TYR A 44 2.024 3.993 3.865 1.00 0.00 C ATOM 622 CG TYR A 44 1.489 4.885 4.962 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.821 6.234 5.012 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.651 4.380 5.949 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.335 7.052 6.013 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.159 5.192 6.952 1.00 0.00 C ATOM 627 CZ TYR A 44 0.504 6.527 6.980 1.00 0.00 C ATOM 628 OH TYR A 44 0.017 7.340 7.978 1.00 0.00 O ATOM 0 H TYR A 44 -0.302 3.201 3.662 1.00 0.00 H new ATOM 0 HA TYR A 44 1.184 5.140 2.254 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.008 2.959 4.209 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.066 4.250 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.470 6.649 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.380 3.335 5.931 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.604 8.098 6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.492 4.784 7.710 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.554 6.816 8.578 1.00 0.00 H new ATOM 638 N PRO A 45 2.872 3.990 0.752 1.00 0.00 N ATOM 639 CA PRO A 45 3.645 3.380 -0.333 1.00 0.00 C ATOM 640 C PRO A 45 4.654 2.357 0.178 1.00 0.00 C ATOM 641 O PRO A 45 4.781 1.266 -0.378 1.00 0.00 O ATOM 642 CB PRO A 45 4.366 4.571 -0.968 1.00 0.00 C ATOM 643 CG PRO A 45 4.460 5.582 0.122 1.00 0.00 C ATOM 644 CD PRO A 45 3.223 5.405 0.958 1.00 0.00 C ATOM 0 HA PRO A 45 3.009 2.830 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.354 4.288 -1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.812 4.960 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.359 5.430 0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.515 6.591 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.414 5.623 2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.421 6.069 0.635 1.00 0.00 H new ATOM 652 N GLU A 46 5.369 2.717 1.240 1.00 0.00 N ATOM 653 CA GLU A 46 6.367 1.829 1.825 1.00 0.00 C ATOM 654 C GLU A 46 5.739 0.499 2.232 1.00 0.00 C ATOM 655 O GLU A 46 6.331 -0.564 2.041 1.00 0.00 O ATOM 656 CB GLU A 46 7.021 2.491 3.039 1.00 0.00 C ATOM 657 CG GLU A 46 6.081 2.657 4.222 1.00 0.00 C ATOM 658 CD GLU A 46 6.593 3.660 5.237 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.956 4.783 4.832 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.629 3.320 6.439 1.00 0.00 O ATOM 0 H GLU A 46 5.276 3.616 1.712 1.00 0.00 H new ATOM 0 HA GLU A 46 7.131 1.635 1.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.879 1.895 3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.401 3.470 2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.103 2.977 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.942 1.692 4.709 1.00 0.00 H new ATOM 667 N VAL A 47 4.537 0.566 2.796 1.00 0.00 N ATOM 668 CA VAL A 47 3.829 -0.631 3.231 1.00 0.00 C ATOM 669 C VAL A 47 3.698 -1.636 2.092 1.00 0.00 C ATOM 670 O VAL A 47 4.018 -2.815 2.250 1.00 0.00 O ATOM 671 CB VAL A 47 2.425 -0.290 3.764 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.668 -1.559 4.126 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.522 0.643 4.962 1.00 0.00 C ATOM 0 H VAL A 47 4.033 1.437 2.962 1.00 0.00 H new ATOM 0 HA VAL A 47 4.417 -1.072 4.035 1.00 0.00 H new ATOM 0 HB VAL A 47 1.871 0.222 2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.678 -1.298 4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.567 -2.187 3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.216 -2.102 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.521 0.873 5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.093 0.160 5.754 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.021 1.565 4.665 1.00 0.00 H new ATOM 683 N HIS A 48 3.225 -1.163 0.944 1.00 0.00 N ATOM 684 CA HIS A 48 3.053 -2.020 -0.224 1.00 0.00 C ATOM 685 C HIS A 48 4.195 -1.823 -1.216 1.00 0.00 C ATOM 686 O HIS A 48 3.995 -1.880 -2.428 1.00 0.00 O ATOM 687 CB HIS A 48 1.715 -1.727 -0.904 1.00 0.00 C ATOM 688 CG HIS A 48 1.615 -0.339 -1.456 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.915 0.671 -0.830 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.133 0.206 -2.581 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.005 1.777 -1.548 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.739 1.522 -2.615 1.00 0.00 N ATOM 0 H HIS A 48 2.954 -0.191 0.797 1.00 0.00 H new ATOM 0 HA HIS A 48 3.063 -3.057 0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.563 -2.442 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.910 -1.882 -0.186 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.407 0.579 0.050 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.743 -0.299 -3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.555 2.728 -1.303 1.00 0.00 H new ATOM 700 N GLY A 49 5.395 -1.591 -0.691 1.00 0.00 N ATOM 701 CA GLY A 49 6.551 -1.389 -1.545 1.00 0.00 C ATOM 702 C GLY A 49 6.197 -0.700 -2.847 1.00 0.00 C ATOM 703 O GLY A 49 6.288 -1.298 -3.920 1.00 0.00 O ATOM 0 H GLY A 49 5.587 -1.539 0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.293 -0.793 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.012 -2.353 -1.761 1.00 0.00 H new ATOM 707 N CYS A 50 5.790 0.562 -2.756 1.00 0.00 N ATOM 708 CA CYS A 50 5.418 1.333 -3.935 1.00 0.00 C ATOM 709 C CYS A 50 6.487 1.221 -5.018 1.00 0.00 C ATOM 710 O CYS A 50 7.643 0.902 -4.736 1.00 0.00 O ATOM 711 CB CYS A 50 5.205 2.802 -3.563 1.00 0.00 C ATOM 712 SG CYS A 50 4.234 3.745 -4.783 1.00 0.00 S ATOM 0 H CYS A 50 5.710 1.072 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 50 4.486 0.925 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.702 2.852 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.177 3.279 -3.441 1.00 0.00 H new ATOM 717 N THR A 51 6.094 1.485 -6.260 1.00 0.00 N ATOM 718 CA THR A 51 7.017 1.413 -7.386 1.00 0.00 C ATOM 719 C THR A 51 6.826 2.595 -8.329 1.00 0.00 C ATOM 720 O THR A 51 5.845 2.660 -9.070 1.00 0.00 O ATOM 721 CB THR A 51 6.835 0.105 -8.178 1.00 0.00 C ATOM 722 OG1 THR A 51 7.692 0.104 -9.325 1.00 0.00 O ATOM 723 CG2 THR A 51 5.389 -0.065 -8.619 1.00 0.00 C ATOM 0 H THR A 51 5.142 1.751 -6.512 1.00 0.00 H new ATOM 0 HA THR A 51 8.025 1.441 -6.971 1.00 0.00 H new ATOM 0 HB THR A 51 7.099 -0.728 -7.526 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.572 -0.732 -9.823 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.286 -0.996 -9.176 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.742 -0.093 -7.742 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.102 0.772 -9.255 1.00 0.00 H new ATOM 731 N PHE A 52 7.771 3.530 -8.298 1.00 0.00 N ATOM 732 CA PHE A 52 7.707 4.711 -9.151 1.00 0.00 C ATOM 733 C PHE A 52 8.769 4.650 -10.245 1.00 0.00 C ATOM 734 O PHE A 52 9.967 4.712 -9.967 1.00 0.00 O ATOM 735 CB PHE A 52 7.892 5.979 -8.315 1.00 0.00 C ATOM 736 CG PHE A 52 7.881 7.241 -9.131 1.00 0.00 C ATOM 737 CD1 PHE A 52 9.030 7.679 -9.769 1.00 0.00 C ATOM 738 CD2 PHE A 52 6.721 7.988 -9.259 1.00 0.00 C ATOM 739 CE1 PHE A 52 9.024 8.839 -10.520 1.00 0.00 C ATOM 740 CE2 PHE A 52 6.709 9.149 -10.010 1.00 0.00 C ATOM 741 CZ PHE A 52 7.861 9.575 -10.640 1.00 0.00 C ATOM 0 H PHE A 52 8.590 3.492 -7.691 1.00 0.00 H new ATOM 0 HA PHE A 52 6.725 4.735 -9.624 1.00 0.00 H new ATOM 0 HB2 PHE A 52 7.100 6.031 -7.568 1.00 0.00 H new ATOM 0 HB3 PHE A 52 8.836 5.914 -7.774 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.942 7.107 -9.678 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.817 7.660 -8.767 1.00 0.00 H new ATOM 0 HE1 PHE A 52 9.927 9.170 -11.012 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.799 9.722 -10.104 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.853 10.482 -11.226 1.00 0.00 H new ATOM 751 N ASP A 53 8.321 4.527 -11.489 1.00 0.00 N ATOM 752 CA ASP A 53 9.231 4.458 -12.626 1.00 0.00 C ATOM 753 C ASP A 53 10.266 5.577 -12.563 1.00 0.00 C ATOM 754 O ASP A 53 9.918 6.753 -12.453 1.00 0.00 O ATOM 755 CB ASP A 53 8.450 4.543 -13.938 1.00 0.00 C ATOM 756 CG ASP A 53 7.114 3.829 -13.864 1.00 0.00 C ATOM 757 OD1 ASP A 53 7.088 2.667 -13.409 1.00 0.00 O ATOM 758 OD2 ASP A 53 6.096 4.433 -14.262 1.00 0.00 O ATOM 0 H ASP A 53 7.333 4.473 -11.736 1.00 0.00 H new ATOM 0 HA ASP A 53 9.753 3.502 -12.584 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.285 5.590 -14.192 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.046 4.110 -14.741 1.00 0.00 H new ATOM 763 N PHE A 54 11.539 5.203 -12.631 1.00 0.00 N ATOM 764 CA PHE A 54 12.625 6.175 -12.579 1.00 0.00 C ATOM 765 C PHE A 54 13.130 6.502 -13.982 1.00 0.00 C ATOM 766 O PHE A 54 13.300 5.614 -14.816 1.00 0.00 O ATOM 767 CB PHE A 54 13.776 5.640 -11.724 1.00 0.00 C ATOM 768 CG PHE A 54 14.501 4.483 -12.349 1.00 0.00 C ATOM 769 CD1 PHE A 54 14.003 3.195 -12.240 1.00 0.00 C ATOM 770 CD2 PHE A 54 15.681 4.684 -13.047 1.00 0.00 C ATOM 771 CE1 PHE A 54 14.668 2.129 -12.814 1.00 0.00 C ATOM 772 CE2 PHE A 54 16.351 3.621 -13.624 1.00 0.00 C ATOM 773 CZ PHE A 54 15.844 2.342 -13.508 1.00 0.00 C ATOM 0 H PHE A 54 11.844 4.234 -12.722 1.00 0.00 H new ATOM 0 HA PHE A 54 12.239 7.089 -12.128 1.00 0.00 H new ATOM 0 HB2 PHE A 54 14.486 6.446 -11.540 1.00 0.00 H new ATOM 0 HB3 PHE A 54 13.385 5.332 -10.754 1.00 0.00 H new ATOM 0 HD1 PHE A 54 13.084 3.022 -11.700 1.00 0.00 H new ATOM 0 HD2 PHE A 54 16.082 5.682 -13.141 1.00 0.00 H new ATOM 0 HE1 PHE A 54 14.269 1.130 -12.721 1.00 0.00 H new ATOM 0 HE2 PHE A 54 17.270 3.791 -14.165 1.00 0.00 H new ATOM 0 HZ PHE A 54 16.365 1.510 -13.958 1.00 0.00 H new ATOM 783 N LYS A 55 13.366 7.785 -14.234 1.00 0.00 N ATOM 784 CA LYS A 55 13.851 8.233 -15.534 1.00 0.00 C ATOM 785 C LYS A 55 15.269 7.733 -15.787 1.00 0.00 C ATOM 786 O LYS A 55 15.875 7.095 -14.927 1.00 0.00 O ATOM 787 CB LYS A 55 13.815 9.761 -15.616 1.00 0.00 C ATOM 788 CG LYS A 55 12.410 10.339 -15.597 1.00 0.00 C ATOM 789 CD LYS A 55 11.789 10.339 -16.984 1.00 0.00 C ATOM 790 CE LYS A 55 10.294 10.614 -16.925 1.00 0.00 C ATOM 791 NZ LYS A 55 9.556 9.520 -16.233 1.00 0.00 N ATOM 0 H LYS A 55 13.229 8.533 -13.555 1.00 0.00 H new ATOM 0 HA LYS A 55 13.196 7.819 -16.301 1.00 0.00 H new ATOM 0 HB2 LYS A 55 14.380 10.175 -14.781 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.317 10.079 -16.529 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.786 9.758 -14.918 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.440 11.358 -15.210 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.275 11.094 -17.601 1.00 0.00 H new ATOM 0 HD3 LYS A 55 11.964 9.375 -17.462 1.00 0.00 H new ATOM 0 HE2 LYS A 55 10.118 11.556 -16.406 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.906 10.731 -17.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 8.545 9.578 -16.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.931 8.600 -16.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.675 9.617 -15.204 1.00 0.00 H new ATOM 805 N SER A 56 15.793 8.028 -16.973 1.00 0.00 N ATOM 806 CA SER A 56 17.140 7.606 -17.340 1.00 0.00 C ATOM 807 C SER A 56 18.041 8.813 -17.580 1.00 0.00 C ATOM 808 O SER A 56 17.816 9.595 -18.503 1.00 0.00 O ATOM 809 CB SER A 56 17.098 6.728 -18.592 1.00 0.00 C ATOM 810 OG SER A 56 16.400 7.373 -19.644 1.00 0.00 O ATOM 0 H SER A 56 15.305 8.557 -17.696 1.00 0.00 H new ATOM 0 HA SER A 56 17.551 7.027 -16.513 1.00 0.00 H new ATOM 0 HB2 SER A 56 18.114 6.498 -18.913 1.00 0.00 H new ATOM 0 HB3 SER A 56 16.615 5.779 -18.359 1.00 0.00 H new ATOM 0 HG SER A 56 16.590 8.334 -19.622 1.00 0.00 H new ATOM 816 N ALA A 57 19.062 8.957 -16.742 1.00 0.00 N ATOM 817 CA ALA A 57 19.999 10.067 -16.864 1.00 0.00 C ATOM 818 C ALA A 57 21.407 9.645 -16.457 1.00 0.00 C ATOM 819 O ALA A 57 21.588 8.908 -15.489 1.00 0.00 O ATOM 820 CB ALA A 57 19.535 11.245 -16.020 1.00 0.00 C ATOM 0 H ALA A 57 19.261 8.319 -15.971 1.00 0.00 H new ATOM 0 HA ALA A 57 20.027 10.372 -17.910 1.00 0.00 H new ATOM 0 HB1 ALA A 57 20.244 12.067 -16.121 1.00 0.00 H new ATOM 0 HB2 ALA A 57 18.552 11.571 -16.359 1.00 0.00 H new ATOM 0 HB3 ALA A 57 19.476 10.943 -14.974 1.00 0.00 H new ATOM 826 N GLY A 58 22.401 10.116 -17.204 1.00 0.00 N ATOM 827 CA GLY A 58 23.779 9.776 -16.905 1.00 0.00 C ATOM 828 C GLY A 58 24.364 10.638 -15.804 1.00 0.00 C ATOM 829 O GLY A 58 23.966 11.790 -15.631 1.00 0.00 O ATOM 0 H GLY A 58 22.276 10.727 -18.011 1.00 0.00 H new ATOM 0 HA2 GLY A 58 23.836 8.728 -16.610 1.00 0.00 H new ATOM 0 HA3 GLY A 58 24.381 9.886 -17.807 1.00 0.00 H new ATOM 833 N SER A 59 25.310 10.079 -15.055 1.00 0.00 N ATOM 834 CA SER A 59 25.946 10.803 -13.961 1.00 0.00 C ATOM 835 C SER A 59 24.955 11.059 -12.830 1.00 0.00 C ATOM 836 O SER A 59 24.918 12.147 -12.256 1.00 0.00 O ATOM 837 CB SER A 59 26.518 12.130 -14.464 1.00 0.00 C ATOM 838 OG SER A 59 27.311 12.753 -13.469 1.00 0.00 O ATOM 0 H SER A 59 25.652 9.127 -15.186 1.00 0.00 H new ATOM 0 HA SER A 59 26.759 10.188 -13.575 1.00 0.00 H new ATOM 0 HB2 SER A 59 27.119 11.956 -15.356 1.00 0.00 H new ATOM 0 HB3 SER A 59 25.704 12.794 -14.753 1.00 0.00 H new ATOM 0 HG SER A 59 26.770 12.904 -12.666 1.00 0.00 H new ATOM 844 N GLY A 60 24.152 10.048 -12.515 1.00 0.00 N ATOM 845 CA GLY A 60 23.171 10.182 -11.454 1.00 0.00 C ATOM 846 C GLY A 60 22.307 11.417 -11.616 1.00 0.00 C ATOM 847 O GLY A 60 22.426 12.160 -12.590 1.00 0.00 O ATOM 0 H GLY A 60 24.163 9.138 -12.976 1.00 0.00 H new ATOM 0 HA2 GLY A 60 22.535 9.297 -11.438 1.00 0.00 H new ATOM 0 HA3 GLY A 60 23.683 10.224 -10.493 1.00 0.00 H new ATOM 851 N PRO A 61 21.413 11.650 -10.644 1.00 0.00 N ATOM 852 CA PRO A 61 20.507 12.803 -10.662 1.00 0.00 C ATOM 853 C PRO A 61 21.242 14.121 -10.436 1.00 0.00 C ATOM 854 O PRO A 61 21.073 15.074 -11.196 1.00 0.00 O ATOM 855 CB PRO A 61 19.550 12.520 -9.502 1.00 0.00 C ATOM 856 CG PRO A 61 20.322 11.641 -8.579 1.00 0.00 C ATOM 857 CD PRO A 61 21.216 10.807 -9.453 1.00 0.00 C ATOM 0 HA PRO A 61 20.010 12.916 -11.625 1.00 0.00 H new ATOM 0 HB2 PRO A 61 19.244 13.442 -9.007 1.00 0.00 H new ATOM 0 HB3 PRO A 61 18.641 12.028 -9.849 1.00 0.00 H new ATOM 0 HG2 PRO A 61 20.907 12.233 -7.875 1.00 0.00 H new ATOM 0 HG3 PRO A 61 19.655 11.012 -7.990 1.00 0.00 H new ATOM 0 HD2 PRO A 61 22.162 10.581 -8.960 1.00 0.00 H new ATOM 0 HD3 PRO A 61 20.753 9.854 -9.708 1.00 0.00 H new ATOM 865 N SER A 62 22.058 14.166 -9.388 1.00 0.00 N ATOM 866 CA SER A 62 22.816 15.368 -9.060 1.00 0.00 C ATOM 867 C SER A 62 24.316 15.093 -9.103 1.00 0.00 C ATOM 868 O SER A 62 24.744 13.962 -9.332 1.00 0.00 O ATOM 869 CB SER A 62 22.420 15.885 -7.676 1.00 0.00 C ATOM 870 OG SER A 62 22.581 17.290 -7.591 1.00 0.00 O ATOM 0 H SER A 62 22.211 13.384 -8.751 1.00 0.00 H new ATOM 0 HA SER A 62 22.582 16.129 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 62 21.383 15.622 -7.469 1.00 0.00 H new ATOM 0 HB3 SER A 62 23.030 15.399 -6.915 1.00 0.00 H new ATOM 0 HG SER A 62 22.320 17.596 -6.697 1.00 0.00 H new ATOM 876 N SER A 63 25.109 16.136 -8.881 1.00 0.00 N ATOM 877 CA SER A 63 26.562 16.009 -8.898 1.00 0.00 C ATOM 878 C SER A 63 27.069 15.405 -7.592 1.00 0.00 C ATOM 879 O SER A 63 27.197 16.097 -6.583 1.00 0.00 O ATOM 880 CB SER A 63 27.211 17.375 -9.128 1.00 0.00 C ATOM 881 OG SER A 63 28.546 17.234 -9.585 1.00 0.00 O ATOM 0 H SER A 63 24.770 17.078 -8.687 1.00 0.00 H new ATOM 0 HA SER A 63 26.835 15.343 -9.716 1.00 0.00 H new ATOM 0 HB2 SER A 63 26.631 17.939 -9.858 1.00 0.00 H new ATOM 0 HB3 SER A 63 27.199 17.948 -8.201 1.00 0.00 H new ATOM 0 HG SER A 63 28.939 18.121 -9.726 1.00 0.00 H new ATOM 887 N GLY A 64 27.357 14.107 -7.620 1.00 0.00 N ATOM 888 CA GLY A 64 27.848 13.431 -6.433 1.00 0.00 C ATOM 889 C GLY A 64 29.015 12.511 -6.731 1.00 0.00 C ATOM 890 O GLY A 64 29.653 12.670 -7.771 1.00 0.00 O ATOM 0 H GLY A 64 27.259 13.512 -8.443 1.00 0.00 H new ATOM 0 HA2 GLY A 64 28.154 14.174 -5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 64 27.039 12.853 -5.987 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.074 -3.479 3.273 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.097 2.819 -4.516 1.00 0.00 ZN