USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 401 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 1 SER N :NH3+ 139:sc= 0.645 (180deg=0.165) USER MOD Single : A 1 SER OG : rot 180:sc= 0.246 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.17) USER MOD Single : A 8 LYS NZ :NH3+ -139:sc= 2.18 (180deg=0.31) USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0391) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc=-0.000333 USER MOD Single : A 23 SER OG : rot -31:sc= 0.419 USER MOD Single : A 25 THR OG1 : rot -70:sc= 1.18 USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 1.21 (180deg=0.932) USER MOD Single : A 29 THR OG1 : rot 77:sc= 1.16 USER MOD Single : A 33 TYR OH : rot 28:sc= 1.04 USER MOD Single : A 39 ASN : amide:sc= 0.53 K(o=0.53,f=-6.7!) USER MOD Single : A 41 ASN : amide:sc= 2.7 K(o=2.7,f=-8.3!) USER MOD Single : A 42 ASN : amide:sc= -2.02! C(o=-2!,f=-5.9!) USER MOD Single : A 45 THR OG1 : rot -170:sc= 0.705 USER MOD Single : A 47 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 48 GLN : amide:sc= 0.964 K(o=0.96,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.744 -0.641 3.799 1.00 2.57 N ATOM 2 CA SER A 1 -12.805 -1.166 2.800 1.00 1.91 C ATOM 3 C SER A 1 -11.383 -0.983 3.305 1.00 1.50 C ATOM 4 O SER A 1 -11.150 -0.013 4.019 1.00 1.57 O ATOM 5 CB SER A 1 -13.056 -0.410 1.495 1.00 2.11 C ATOM 6 OG SER A 1 -14.450 -0.145 1.459 1.00 2.80 O ATOM 0 H1 SER A 1 -14.509 -0.125 3.319 1.00 2.57 H new ATOM 0 H2 SER A 1 -14.147 -1.429 4.345 1.00 2.57 H new ATOM 0 H3 SER A 1 -13.242 0.004 4.442 1.00 2.57 H new ATOM 0 HA SER A 1 -12.949 -2.232 2.626 1.00 1.91 H new ATOM 0 HB2 SER A 1 -12.482 0.516 1.464 1.00 2.11 H new ATOM 0 HB3 SER A 1 -12.749 -1.004 0.634 1.00 2.11 H new ATOM 0 HG SER A 1 -14.669 0.343 0.638 1.00 2.80 H new ATOM 14 N ILE A 2 -10.463 -1.878 2.936 1.00 1.34 N ATOM 15 CA ILE A 2 -9.050 -1.819 3.308 1.00 1.34 C ATOM 16 C ILE A 2 -8.471 -0.411 3.154 1.00 1.44 C ATOM 17 O ILE A 2 -7.713 0.052 3.999 1.00 1.89 O ATOM 18 CB ILE A 2 -8.244 -2.863 2.506 1.00 1.20 C ATOM 19 CG1 ILE A 2 -8.152 -2.640 0.980 1.00 1.28 C ATOM 20 CG2 ILE A 2 -8.718 -4.288 2.829 1.00 1.37 C ATOM 21 CD1 ILE A 2 -9.463 -2.686 0.185 1.00 1.66 C ATOM 0 H ILE A 2 -10.688 -2.685 2.354 1.00 1.34 H new ATOM 0 HA ILE A 2 -8.970 -2.065 4.367 1.00 1.34 H new ATOM 0 HB ILE A 2 -7.219 -2.721 2.849 1.00 1.20 H new ATOM 0 HG12 ILE A 2 -7.686 -1.670 0.808 1.00 1.28 H new ATOM 0 HG13 ILE A 2 -7.481 -3.393 0.568 1.00 1.28 H new ATOM 0 HG21 ILE A 2 -8.135 -5.005 2.251 1.00 1.37 H new ATOM 0 HG22 ILE A 2 -8.583 -4.484 3.893 1.00 1.37 H new ATOM 0 HG23 ILE A 2 -9.773 -4.388 2.572 1.00 1.37 H new ATOM 0 HD11 ILE A 2 -9.254 -2.514 -0.871 1.00 1.66 H new ATOM 0 HD12 ILE A 2 -9.929 -3.663 0.309 1.00 1.66 H new ATOM 0 HD13 ILE A 2 -10.138 -1.913 0.552 1.00 1.66 H new ATOM 33 N CYS A 3 -8.897 0.286 2.098 1.00 1.32 N ATOM 34 CA CYS A 3 -8.493 1.646 1.750 1.00 1.46 C ATOM 35 C CYS A 3 -8.729 2.675 2.855 1.00 1.45 C ATOM 36 O CYS A 3 -8.213 3.785 2.764 1.00 1.59 O ATOM 37 CB CYS A 3 -9.236 2.066 0.485 1.00 1.47 C ATOM 38 SG CYS A 3 -8.494 1.394 -1.016 1.00 2.34 S ATOM 0 H CYS A 3 -9.565 -0.103 1.432 1.00 1.32 H new ATOM 0 HA CYS A 3 -7.414 1.625 1.595 1.00 1.46 H new ATOM 0 HB2 CYS A 3 -10.273 1.736 0.552 1.00 1.47 H new ATOM 0 HB3 CYS A 3 -9.251 3.154 0.422 1.00 1.47 H new ATOM 43 N SER A 4 -9.501 2.334 3.890 1.00 1.53 N ATOM 44 CA SER A 4 -9.703 3.220 5.019 1.00 1.77 C ATOM 45 C SER A 4 -8.396 3.280 5.821 1.00 1.58 C ATOM 46 O SER A 4 -8.065 4.331 6.364 1.00 1.62 O ATOM 47 CB SER A 4 -10.829 2.653 5.892 1.00 2.13 C ATOM 48 OG SER A 4 -12.043 3.334 5.642 1.00 2.67 O ATOM 0 H SER A 4 -9.995 1.444 3.961 1.00 1.53 H new ATOM 0 HA SER A 4 -9.976 4.221 4.686 1.00 1.77 H new ATOM 0 HB2 SER A 4 -10.954 1.589 5.689 1.00 2.13 H new ATOM 0 HB3 SER A 4 -10.563 2.747 6.945 1.00 2.13 H new ATOM 0 HG SER A 4 -12.751 2.958 6.206 1.00 2.67 H new ATOM 54 N GLU A 5 -7.638 2.180 5.885 1.00 1.43 N ATOM 55 CA GLU A 5 -6.283 2.242 6.387 1.00 1.06 C ATOM 56 C GLU A 5 -5.385 2.811 5.287 1.00 0.95 C ATOM 57 O GLU A 5 -5.512 2.377 4.144 1.00 1.41 O ATOM 58 CB GLU A 5 -5.763 0.842 6.694 1.00 1.36 C ATOM 59 CG GLU A 5 -6.606 -0.012 7.644 1.00 1.64 C ATOM 60 CD GLU A 5 -5.794 -1.218 8.104 1.00 2.54 C ATOM 61 OE1 GLU A 5 -4.617 -1.001 8.479 1.00 3.51 O ATOM 62 OE2 GLU A 5 -6.323 -2.344 8.012 1.00 3.19 O ATOM 0 H GLU A 5 -7.945 1.251 5.596 1.00 1.43 H new ATOM 0 HA GLU A 5 -6.274 2.856 7.288 1.00 1.06 H new ATOM 0 HB2 GLU A 5 -5.661 0.303 5.752 1.00 1.36 H new ATOM 0 HB3 GLU A 5 -4.763 0.936 7.118 1.00 1.36 H new ATOM 0 HG2 GLU A 5 -6.915 0.581 8.505 1.00 1.64 H new ATOM 0 HG3 GLU A 5 -7.515 -0.343 7.142 1.00 1.64 H new ATOM 69 N PRO A 6 -4.442 3.709 5.592 1.00 0.79 N ATOM 70 CA PRO A 6 -3.403 4.085 4.651 1.00 1.13 C ATOM 71 C PRO A 6 -2.290 3.024 4.642 1.00 1.05 C ATOM 72 O PRO A 6 -2.314 2.051 5.404 1.00 1.00 O ATOM 73 CB PRO A 6 -2.895 5.430 5.182 1.00 1.46 C ATOM 74 CG PRO A 6 -3.021 5.263 6.698 1.00 1.33 C ATOM 75 CD PRO A 6 -4.279 4.406 6.857 1.00 0.90 C ATOM 0 HA PRO A 6 -3.756 4.159 3.622 1.00 1.13 H new ATOM 0 HB2 PRO A 6 -1.865 5.622 4.880 1.00 1.46 H new ATOM 0 HB3 PRO A 6 -3.495 6.263 4.815 1.00 1.46 H new ATOM 0 HG2 PRO A 6 -2.145 4.773 7.122 1.00 1.33 H new ATOM 0 HG3 PRO A 6 -3.124 6.225 7.201 1.00 1.33 H new ATOM 0 HD2 PRO A 6 -4.171 3.701 7.681 1.00 0.90 H new ATOM 0 HD3 PRO A 6 -5.149 5.025 7.078 1.00 0.90 H new ATOM 83 N LYS A 7 -1.267 3.262 3.815 1.00 1.25 N ATOM 84 CA LYS A 7 0.085 2.806 4.092 1.00 0.96 C ATOM 85 C LYS A 7 0.530 2.920 5.541 1.00 0.80 C ATOM 86 O LYS A 7 0.314 3.918 6.228 1.00 0.95 O ATOM 87 CB LYS A 7 1.069 3.424 3.084 1.00 1.18 C ATOM 88 CG LYS A 7 2.509 3.705 3.536 1.00 0.92 C ATOM 89 CD LYS A 7 2.613 5.007 4.381 1.00 2.01 C ATOM 90 CE LYS A 7 1.559 6.085 4.017 1.00 2.59 C ATOM 91 NZ LYS A 7 1.648 7.343 4.783 1.00 3.11 N ATOM 0 H LYS A 7 -1.360 3.776 2.939 1.00 1.25 H new ATOM 0 HA LYS A 7 0.082 1.726 3.945 1.00 0.96 H new ATOM 0 HB2 LYS A 7 1.117 2.761 2.220 1.00 1.18 H new ATOM 0 HB3 LYS A 7 0.641 4.365 2.739 1.00 1.18 H new ATOM 0 HG2 LYS A 7 2.875 2.862 4.122 1.00 0.92 H new ATOM 0 HG3 LYS A 7 3.153 3.789 2.661 1.00 0.92 H new ATOM 0 HD2 LYS A 7 2.507 4.752 5.435 1.00 2.01 H new ATOM 0 HD3 LYS A 7 3.609 5.431 4.254 1.00 2.01 H new ATOM 0 HE2 LYS A 7 1.654 6.318 2.956 1.00 2.59 H new ATOM 0 HE3 LYS A 7 0.566 5.661 4.162 1.00 2.59 H new ATOM 0 HZ1 LYS A 7 0.995 8.043 4.377 1.00 3.11 H new ATOM 0 HZ2 LYS A 7 1.391 7.164 5.775 1.00 3.11 H new ATOM 0 HZ3 LYS A 7 2.620 7.709 4.738 1.00 3.11 H new ATOM 105 N LYS A 8 1.226 1.860 5.936 1.00 0.79 N ATOM 106 CA LYS A 8 2.001 1.677 7.137 1.00 0.81 C ATOM 107 C LYS A 8 2.999 0.565 6.795 1.00 0.86 C ATOM 108 O LYS A 8 2.718 -0.221 5.889 1.00 1.05 O ATOM 109 CB LYS A 8 1.074 1.337 8.304 1.00 1.18 C ATOM 110 CG LYS A 8 0.052 0.240 7.992 1.00 1.39 C ATOM 111 CD LYS A 8 -0.222 -0.571 9.265 1.00 2.34 C ATOM 112 CE LYS A 8 -1.467 -1.431 9.058 1.00 3.43 C ATOM 113 NZ LYS A 8 -1.537 -2.578 9.983 1.00 4.96 N ATOM 0 H LYS A 8 1.258 1.024 5.353 1.00 0.79 H new ATOM 0 HA LYS A 8 2.538 2.570 7.456 1.00 0.81 H new ATOM 0 HB2 LYS A 8 1.679 1.024 9.155 1.00 1.18 H new ATOM 0 HB3 LYS A 8 0.542 2.239 8.606 1.00 1.18 H new ATOM 0 HG2 LYS A 8 -0.873 0.683 7.622 1.00 1.39 H new ATOM 0 HG3 LYS A 8 0.430 -0.413 7.205 1.00 1.39 H new ATOM 0 HD2 LYS A 8 0.635 -1.202 9.499 1.00 2.34 H new ATOM 0 HD3 LYS A 8 -0.366 0.099 10.113 1.00 2.34 H new ATOM 0 HE2 LYS A 8 -2.355 -0.812 9.188 1.00 3.43 H new ATOM 0 HE3 LYS A 8 -1.482 -1.798 8.032 1.00 3.43 H new ATOM 0 HZ1 LYS A 8 -1.873 -3.418 9.470 1.00 4.96 H new ATOM 0 HZ2 LYS A 8 -0.592 -2.767 10.374 1.00 4.96 H new ATOM 0 HZ3 LYS A 8 -2.195 -2.359 10.758 1.00 4.96 H new ATOM 127 N VAL A 9 4.176 0.555 7.430 1.00 0.86 N ATOM 128 CA VAL A 9 5.341 -0.164 6.911 1.00 0.77 C ATOM 129 C VAL A 9 6.080 -0.928 8.013 1.00 1.52 C ATOM 130 O VAL A 9 6.273 -2.139 7.926 1.00 2.09 O ATOM 131 CB VAL A 9 6.288 0.856 6.241 1.00 1.21 C ATOM 132 CG1 VAL A 9 7.547 0.179 5.681 1.00 1.39 C ATOM 133 CG2 VAL A 9 5.568 1.600 5.111 1.00 1.98 C ATOM 0 H VAL A 9 4.346 1.041 8.311 1.00 0.86 H new ATOM 0 HA VAL A 9 5.001 -0.903 6.185 1.00 0.77 H new ATOM 0 HB VAL A 9 6.591 1.566 7.011 1.00 1.21 H new ATOM 0 HG11 VAL A 9 8.188 0.929 5.218 1.00 1.39 H new ATOM 0 HG12 VAL A 9 8.088 -0.310 6.491 1.00 1.39 H new ATOM 0 HG13 VAL A 9 7.260 -0.563 4.936 1.00 1.39 H new ATOM 0 HG21 VAL A 9 6.252 2.314 4.652 1.00 1.98 H new ATOM 0 HG22 VAL A 9 5.232 0.885 4.360 1.00 1.98 H new ATOM 0 HG23 VAL A 9 4.707 2.132 5.516 1.00 1.98 H new ATOM 143 N GLY A 10 6.580 -0.194 9.012 1.00 2.22 N ATOM 144 CA GLY A 10 7.707 -0.626 9.827 1.00 3.62 C ATOM 145 C GLY A 10 7.362 -1.663 10.894 1.00 2.33 C ATOM 146 O GLY A 10 7.512 -1.388 12.082 1.00 3.16 O ATOM 0 H GLY A 10 6.209 0.719 9.275 1.00 2.22 H new ATOM 0 HA2 GLY A 10 8.474 -1.040 9.172 1.00 3.62 H new ATOM 0 HA3 GLY A 10 8.141 0.247 10.315 1.00 3.62 H new ATOM 150 N ARG A 11 6.967 -2.870 10.478 1.00 1.64 N ATOM 151 CA ARG A 11 6.919 -4.045 11.344 1.00 1.53 C ATOM 152 C ARG A 11 7.727 -5.214 10.779 1.00 1.51 C ATOM 153 O ARG A 11 8.090 -6.107 11.545 1.00 1.83 O ATOM 154 CB ARG A 11 5.469 -4.440 11.659 1.00 2.72 C ATOM 155 CG ARG A 11 5.161 -4.296 13.155 1.00 2.75 C ATOM 156 CD ARG A 11 5.828 -5.387 14.010 1.00 3.07 C ATOM 157 NE ARG A 11 5.132 -6.682 13.891 1.00 4.06 N ATOM 158 CZ ARG A 11 5.663 -7.871 13.549 1.00 5.16 C ATOM 159 NH1 ARG A 11 6.886 -7.965 13.018 1.00 5.57 N ATOM 160 NH2 ARG A 11 4.949 -8.986 13.742 1.00 6.52 N ATOM 0 H ARG A 11 6.669 -3.057 9.521 1.00 1.64 H new ATOM 0 HA ARG A 11 7.396 -3.775 12.286 1.00 1.53 H new ATOM 0 HB2 ARG A 11 4.787 -3.814 11.084 1.00 2.72 H new ATOM 0 HB3 ARG A 11 5.295 -5.470 11.348 1.00 2.72 H new ATOM 0 HG2 ARG A 11 5.496 -3.317 13.497 1.00 2.75 H new ATOM 0 HG3 ARG A 11 4.082 -4.333 13.304 1.00 2.75 H new ATOM 0 HD2 ARG A 11 6.867 -5.504 13.703 1.00 3.07 H new ATOM 0 HD3 ARG A 11 5.837 -5.075 15.054 1.00 3.07 H new ATOM 0 HE ARG A 11 4.132 -6.676 14.091 1.00 4.06 H new ATOM 0 HH11 ARG A 11 7.441 -7.123 12.863 1.00 5.57 H new ATOM 0 HH12 ARG A 11 7.265 -8.879 12.768 1.00 5.57 H new ATOM 0 HH21 ARG A 11 4.013 -8.929 14.144 1.00 6.52 H new ATOM 0 HH22 ARG A 11 5.340 -9.893 13.487 1.00 6.52 H new ATOM 174 N CYS A 12 8.045 -5.209 9.481 1.00 1.53 N ATOM 175 CA CYS A 12 9.108 -6.026 8.909 1.00 1.31 C ATOM 176 C CYS A 12 9.965 -5.099 8.050 1.00 1.31 C ATOM 177 O CYS A 12 9.522 -4.003 7.707 1.00 1.54 O ATOM 178 CB CYS A 12 8.564 -7.199 8.086 1.00 1.48 C ATOM 179 SG CYS A 12 8.042 -8.661 9.016 1.00 1.91 S ATOM 0 H CYS A 12 7.563 -4.629 8.794 1.00 1.53 H new ATOM 0 HA CYS A 12 9.697 -6.479 9.706 1.00 1.31 H new ATOM 0 HB2 CYS A 12 7.714 -6.843 7.504 1.00 1.48 H new ATOM 0 HB3 CYS A 12 9.332 -7.503 7.375 1.00 1.48 H new ATOM 184 N LYS A 13 11.198 -5.519 7.749 1.00 1.36 N ATOM 185 CA LYS A 13 12.220 -4.694 7.115 1.00 1.55 C ATOM 186 C LYS A 13 12.655 -5.335 5.791 1.00 1.46 C ATOM 187 O LYS A 13 13.844 -5.540 5.562 1.00 2.19 O ATOM 188 CB LYS A 13 13.376 -4.531 8.123 1.00 1.93 C ATOM 189 CG LYS A 13 14.481 -3.524 7.753 1.00 2.65 C ATOM 190 CD LYS A 13 13.999 -2.067 7.812 1.00 3.55 C ATOM 191 CE LYS A 13 15.100 -1.069 7.417 1.00 4.60 C ATOM 192 NZ LYS A 13 16.265 -1.103 8.327 1.00 4.99 N ATOM 0 H LYS A 13 11.517 -6.468 7.947 1.00 1.36 H new ATOM 0 HA LYS A 13 11.845 -3.703 6.861 1.00 1.55 H new ATOM 0 HB2 LYS A 13 12.952 -4.233 9.082 1.00 1.93 H new ATOM 0 HB3 LYS A 13 13.840 -5.506 8.269 1.00 1.93 H new ATOM 0 HG2 LYS A 13 15.325 -3.651 8.431 1.00 2.65 H new ATOM 0 HG3 LYS A 13 14.844 -3.742 6.749 1.00 2.65 H new ATOM 0 HD2 LYS A 13 13.144 -1.943 7.147 1.00 3.55 H new ATOM 0 HD3 LYS A 13 13.653 -1.842 8.821 1.00 3.55 H new ATOM 0 HE2 LYS A 13 15.432 -1.286 6.402 1.00 4.60 H new ATOM 0 HE3 LYS A 13 14.683 -0.062 7.407 1.00 4.60 H new ATOM 0 HZ1 LYS A 13 16.935 -0.353 8.062 1.00 4.99 H new ATOM 0 HZ2 LYS A 13 15.946 -0.952 9.305 1.00 4.99 H new ATOM 0 HZ3 LYS A 13 16.735 -2.028 8.255 1.00 4.99 H new ATOM 206 N GLY A 14 11.696 -5.644 4.914 1.00 1.11 N ATOM 207 CA GLY A 14 11.965 -6.127 3.568 1.00 1.06 C ATOM 208 C GLY A 14 11.585 -5.068 2.540 1.00 1.12 C ATOM 209 O GLY A 14 10.566 -4.383 2.656 1.00 1.76 O ATOM 0 H GLY A 14 10.702 -5.563 5.127 1.00 1.11 H new ATOM 0 HA2 GLY A 14 13.021 -6.378 3.469 1.00 1.06 H new ATOM 0 HA3 GLY A 14 11.402 -7.042 3.383 1.00 1.06 H new ATOM 213 N TYR A 15 12.429 -4.938 1.520 1.00 0.81 N ATOM 214 CA TYR A 15 12.294 -3.917 0.496 1.00 0.75 C ATOM 215 C TYR A 15 11.290 -4.391 -0.552 1.00 0.63 C ATOM 216 O TYR A 15 11.657 -4.791 -1.653 1.00 0.83 O ATOM 217 CB TYR A 15 13.668 -3.583 -0.092 1.00 0.89 C ATOM 218 CG TYR A 15 13.658 -2.376 -1.010 1.00 0.84 C ATOM 219 CD1 TYR A 15 13.641 -1.080 -0.460 1.00 0.88 C ATOM 220 CD2 TYR A 15 13.595 -2.541 -2.406 1.00 0.89 C ATOM 221 CE1 TYR A 15 13.563 0.043 -1.301 1.00 0.96 C ATOM 222 CE2 TYR A 15 13.488 -1.419 -3.244 1.00 0.95 C ATOM 223 CZ TYR A 15 13.482 -0.128 -2.693 1.00 0.98 C ATOM 224 OH TYR A 15 13.382 0.955 -3.513 1.00 1.16 O ATOM 0 H TYR A 15 13.235 -5.549 1.384 1.00 0.81 H new ATOM 0 HA TYR A 15 11.907 -2.991 0.921 1.00 0.75 H new ATOM 0 HB2 TYR A 15 14.369 -3.403 0.723 1.00 0.89 H new ATOM 0 HB3 TYR A 15 14.037 -4.447 -0.645 1.00 0.89 H new ATOM 0 HD1 TYR A 15 13.688 -0.949 0.611 1.00 0.88 H new ATOM 0 HD2 TYR A 15 13.629 -3.532 -2.834 1.00 0.89 H new ATOM 0 HE1 TYR A 15 13.565 1.037 -0.878 1.00 0.96 H new ATOM 0 HE2 TYR A 15 13.410 -1.550 -4.313 1.00 0.95 H new ATOM 0 HH TYR A 15 13.337 0.656 -4.445 1.00 1.16 H new ATOM 234 N PHE A 16 10.012 -4.353 -0.181 1.00 0.45 N ATOM 235 CA PHE A 16 8.905 -4.743 -1.046 1.00 0.42 C ATOM 236 C PHE A 16 8.220 -3.495 -1.616 1.00 0.37 C ATOM 237 O PHE A 16 7.324 -2.969 -0.954 1.00 0.38 O ATOM 238 CB PHE A 16 7.910 -5.590 -0.241 1.00 0.49 C ATOM 239 CG PHE A 16 8.503 -6.843 0.373 1.00 0.57 C ATOM 240 CD1 PHE A 16 8.875 -7.923 -0.448 1.00 0.59 C ATOM 241 CD2 PHE A 16 8.672 -6.937 1.767 1.00 0.87 C ATOM 242 CE1 PHE A 16 9.408 -9.091 0.123 1.00 0.73 C ATOM 243 CE2 PHE A 16 9.167 -8.120 2.340 1.00 1.03 C ATOM 244 CZ PHE A 16 9.546 -9.194 1.518 1.00 0.88 C ATOM 0 H PHE A 16 9.714 -4.045 0.744 1.00 0.45 H new ATOM 0 HA PHE A 16 9.281 -5.335 -1.881 1.00 0.42 H new ATOM 0 HB2 PHE A 16 7.489 -4.975 0.555 1.00 0.49 H new ATOM 0 HB3 PHE A 16 7.085 -5.876 -0.893 1.00 0.49 H new ATOM 0 HD1 PHE A 16 8.751 -7.854 -1.519 1.00 0.59 H new ATOM 0 HD2 PHE A 16 8.420 -6.097 2.398 1.00 0.87 H new ATOM 0 HE1 PHE A 16 9.712 -9.911 -0.511 1.00 0.73 H new ATOM 0 HE2 PHE A 16 9.256 -8.204 3.413 1.00 1.03 H new ATOM 0 HZ PHE A 16 9.943 -10.097 1.957 1.00 0.88 H new ATOM 254 N PRO A 17 8.603 -2.992 -2.803 1.00 0.38 N ATOM 255 CA PRO A 17 7.901 -1.886 -3.433 1.00 0.39 C ATOM 256 C PRO A 17 6.499 -2.338 -3.848 1.00 0.46 C ATOM 257 O PRO A 17 6.351 -3.166 -4.743 1.00 0.73 O ATOM 258 CB PRO A 17 8.760 -1.474 -4.631 1.00 0.45 C ATOM 259 CG PRO A 17 9.493 -2.763 -5.000 1.00 0.50 C ATOM 260 CD PRO A 17 9.702 -3.441 -3.646 1.00 0.46 C ATOM 0 HA PRO A 17 7.763 -1.037 -2.764 1.00 0.39 H new ATOM 0 HB2 PRO A 17 8.149 -1.108 -5.457 1.00 0.45 H new ATOM 0 HB3 PRO A 17 9.456 -0.676 -4.371 1.00 0.45 H new ATOM 0 HG2 PRO A 17 8.903 -3.383 -5.675 1.00 0.50 H new ATOM 0 HG3 PRO A 17 10.440 -2.560 -5.500 1.00 0.50 H new ATOM 0 HD2 PRO A 17 9.699 -4.526 -3.748 1.00 0.46 H new ATOM 0 HD3 PRO A 17 10.664 -3.164 -3.215 1.00 0.46 H new ATOM 268 N ARG A 18 5.477 -1.805 -3.179 1.00 0.35 N ATOM 269 CA ARG A 18 4.066 -2.049 -3.440 1.00 0.38 C ATOM 270 C ARG A 18 3.386 -0.719 -3.769 1.00 0.34 C ATOM 271 O ARG A 18 4.032 0.325 -3.770 1.00 0.33 O ATOM 272 CB ARG A 18 3.456 -2.679 -2.179 1.00 0.45 C ATOM 273 CG ARG A 18 3.883 -4.149 -2.012 1.00 0.57 C ATOM 274 CD ARG A 18 2.870 -4.999 -2.787 1.00 0.49 C ATOM 275 NE ARG A 18 3.297 -6.384 -2.980 1.00 1.10 N ATOM 276 CZ ARG A 18 2.791 -7.492 -2.420 1.00 2.06 C ATOM 277 NH1 ARG A 18 2.093 -7.438 -1.280 1.00 3.19 N ATOM 278 NH2 ARG A 18 2.974 -8.671 -3.018 1.00 2.74 N ATOM 0 H ARG A 18 5.622 -1.160 -2.402 1.00 0.35 H new ATOM 0 HA ARG A 18 3.929 -2.724 -4.285 1.00 0.38 H new ATOM 0 HB2 ARG A 18 3.764 -2.109 -1.302 1.00 0.45 H new ATOM 0 HB3 ARG A 18 2.369 -2.620 -2.232 1.00 0.45 H new ATOM 0 HG2 ARG A 18 4.891 -4.304 -2.396 1.00 0.57 H new ATOM 0 HG3 ARG A 18 3.897 -4.430 -0.959 1.00 0.57 H new ATOM 0 HD2 ARG A 18 1.919 -4.991 -2.255 1.00 0.49 H new ATOM 0 HD3 ARG A 18 2.694 -4.542 -3.761 1.00 0.49 H new ATOM 0 HE ARG A 18 4.078 -6.525 -3.621 1.00 1.10 H new ATOM 0 HH11 ARG A 18 1.937 -6.541 -0.820 1.00 3.19 H new ATOM 0 HH12 ARG A 18 1.717 -8.294 -0.871 1.00 3.19 H new ATOM 0 HH21 ARG A 18 3.495 -8.723 -3.893 1.00 2.74 H new ATOM 0 HH22 ARG A 18 2.593 -9.520 -2.600 1.00 2.74 H new ATOM 292 N PHE A 19 2.075 -0.752 -4.019 1.00 0.35 N ATOM 293 CA PHE A 19 1.217 0.404 -4.196 1.00 0.30 C ATOM 294 C PHE A 19 0.132 0.368 -3.132 1.00 0.34 C ATOM 295 O PHE A 19 -0.318 -0.713 -2.757 1.00 0.40 O ATOM 296 CB PHE A 19 0.576 0.390 -5.588 1.00 0.29 C ATOM 297 CG PHE A 19 1.473 0.922 -6.686 1.00 0.28 C ATOM 298 CD1 PHE A 19 2.527 0.132 -7.179 1.00 0.33 C ATOM 299 CD2 PHE A 19 1.262 2.212 -7.208 1.00 0.32 C ATOM 300 CE1 PHE A 19 3.345 0.616 -8.213 1.00 0.39 C ATOM 301 CE2 PHE A 19 2.083 2.697 -8.240 1.00 0.37 C ATOM 302 CZ PHE A 19 3.120 1.896 -8.748 1.00 0.40 C ATOM 0 H PHE A 19 1.566 -1.632 -4.106 1.00 0.35 H new ATOM 0 HA PHE A 19 1.810 1.314 -4.101 1.00 0.30 H new ATOM 0 HB2 PHE A 19 0.287 -0.632 -5.833 1.00 0.29 H new ATOM 0 HB3 PHE A 19 -0.338 0.983 -5.561 1.00 0.29 H new ATOM 0 HD1 PHE A 19 2.708 -0.848 -6.762 1.00 0.33 H new ATOM 0 HD2 PHE A 19 0.468 2.830 -6.815 1.00 0.32 H new ATOM 0 HE1 PHE A 19 4.148 0.004 -8.597 1.00 0.39 H new ATOM 0 HE2 PHE A 19 1.917 3.685 -8.643 1.00 0.37 H new ATOM 0 HZ PHE A 19 3.744 2.264 -9.549 1.00 0.40 H new ATOM 312 N TYR A 20 -0.297 1.539 -2.665 1.00 0.34 N ATOM 313 CA TYR A 20 -1.450 1.694 -1.796 1.00 0.37 C ATOM 314 C TYR A 20 -2.358 2.740 -2.425 1.00 0.34 C ATOM 315 O TYR A 20 -1.879 3.632 -3.128 1.00 0.33 O ATOM 316 CB TYR A 20 -1.028 2.102 -0.376 1.00 0.43 C ATOM 317 CG TYR A 20 -0.425 3.489 -0.215 1.00 0.46 C ATOM 318 CD1 TYR A 20 0.815 3.806 -0.799 1.00 0.51 C ATOM 319 CD2 TYR A 20 -1.049 4.432 0.620 1.00 0.49 C ATOM 320 CE1 TYR A 20 1.389 5.074 -0.610 1.00 0.58 C ATOM 321 CE2 TYR A 20 -0.412 5.654 0.905 1.00 0.55 C ATOM 322 CZ TYR A 20 0.790 5.989 0.265 1.00 0.60 C ATOM 323 OH TYR A 20 1.419 7.161 0.557 1.00 0.70 O ATOM 0 H TYR A 20 0.161 2.423 -2.888 1.00 0.34 H new ATOM 0 HA TYR A 20 -1.979 0.746 -1.698 1.00 0.37 H new ATOM 0 HB2 TYR A 20 -1.902 2.034 0.272 1.00 0.43 H new ATOM 0 HB3 TYR A 20 -0.304 1.372 -0.013 1.00 0.43 H new ATOM 0 HD1 TYR A 20 1.330 3.069 -1.397 1.00 0.51 H new ATOM 0 HD2 TYR A 20 -2.019 4.218 1.044 1.00 0.49 H new ATOM 0 HE1 TYR A 20 2.291 5.343 -1.139 1.00 0.58 H new ATOM 0 HE2 TYR A 20 -0.850 6.336 1.619 1.00 0.55 H new ATOM 0 HH TYR A 20 0.868 7.682 1.178 1.00 0.70 H new ATOM 333 N PHE A 21 -3.659 2.648 -2.159 1.00 0.37 N ATOM 334 CA PHE A 21 -4.528 3.796 -2.307 1.00 0.35 C ATOM 335 C PHE A 21 -4.116 4.778 -1.223 1.00 0.37 C ATOM 336 O PHE A 21 -4.451 4.576 -0.056 1.00 0.42 O ATOM 337 CB PHE A 21 -5.996 3.405 -2.128 1.00 0.38 C ATOM 338 CG PHE A 21 -6.911 4.614 -2.096 1.00 0.54 C ATOM 339 CD1 PHE A 21 -7.001 5.432 -3.236 1.00 0.86 C ATOM 340 CD2 PHE A 21 -7.453 5.059 -0.875 1.00 0.90 C ATOM 341 CE1 PHE A 21 -7.616 6.692 -3.152 1.00 1.32 C ATOM 342 CE2 PHE A 21 -8.122 6.292 -0.806 1.00 1.05 C ATOM 343 CZ PHE A 21 -8.206 7.109 -1.946 1.00 1.24 C ATOM 0 H PHE A 21 -4.124 1.797 -1.844 1.00 0.37 H new ATOM 0 HA PHE A 21 -4.434 4.226 -3.304 1.00 0.35 H new ATOM 0 HB2 PHE A 21 -6.296 2.746 -2.942 1.00 0.38 H new ATOM 0 HB3 PHE A 21 -6.110 2.841 -1.202 1.00 0.38 H new ATOM 0 HD1 PHE A 21 -6.597 5.091 -4.178 1.00 0.86 H new ATOM 0 HD2 PHE A 21 -7.354 4.450 0.011 1.00 0.90 H new ATOM 0 HE1 PHE A 21 -7.636 7.341 -4.015 1.00 1.32 H new ATOM 0 HE2 PHE A 21 -8.571 6.612 0.122 1.00 1.05 H new ATOM 0 HZ PHE A 21 -8.723 8.056 -1.896 1.00 1.24 H new ATOM 353 N ASP A 22 -3.363 5.808 -1.589 1.00 0.38 N ATOM 354 CA ASP A 22 -3.042 6.855 -0.652 1.00 0.47 C ATOM 355 C ASP A 22 -4.267 7.714 -0.418 1.00 0.49 C ATOM 356 O ASP A 22 -4.961 8.062 -1.370 1.00 0.72 O ATOM 357 CB ASP A 22 -1.887 7.710 -1.160 1.00 0.49 C ATOM 358 CG ASP A 22 -1.572 8.792 -0.150 1.00 0.67 C ATOM 359 OD1 ASP A 22 -1.879 8.582 1.040 1.00 2.22 O ATOM 360 OD2 ASP A 22 -1.147 9.872 -0.601 1.00 1.38 O ATOM 0 H ASP A 22 -2.970 5.932 -2.522 1.00 0.38 H new ATOM 0 HA ASP A 22 -2.731 6.399 0.288 1.00 0.47 H new ATOM 0 HB2 ASP A 22 -1.008 7.088 -1.328 1.00 0.49 H new ATOM 0 HB3 ASP A 22 -2.148 8.158 -2.119 1.00 0.49 H new ATOM 365 N SER A 23 -4.489 8.075 0.842 1.00 0.76 N ATOM 366 CA SER A 23 -5.554 8.956 1.271 1.00 1.05 C ATOM 367 C SER A 23 -5.004 10.317 1.694 1.00 1.34 C ATOM 368 O SER A 23 -5.805 11.227 1.904 1.00 1.64 O ATOM 369 CB SER A 23 -6.357 8.292 2.392 1.00 1.17 C ATOM 370 OG SER A 23 -7.504 9.070 2.679 1.00 1.58 O ATOM 0 H SER A 23 -3.909 7.747 1.614 1.00 0.76 H new ATOM 0 HA SER A 23 -6.226 9.135 0.432 1.00 1.05 H new ATOM 0 HB2 SER A 23 -6.653 7.286 2.095 1.00 1.17 H new ATOM 0 HB3 SER A 23 -5.740 8.192 3.285 1.00 1.17 H new ATOM 0 HG SER A 23 -7.306 10.016 2.517 1.00 1.58 H new ATOM 376 N GLU A 24 -3.681 10.484 1.790 1.00 1.35 N ATOM 377 CA GLU A 24 -3.073 11.781 1.953 1.00 1.62 C ATOM 378 C GLU A 24 -3.259 12.544 0.632 1.00 1.52 C ATOM 379 O GLU A 24 -3.761 13.666 0.627 1.00 1.71 O ATOM 380 CB GLU A 24 -1.602 11.594 2.365 1.00 1.73 C ATOM 381 CG GLU A 24 -1.423 11.106 3.819 1.00 2.00 C ATOM 382 CD GLU A 24 -1.402 9.584 4.003 1.00 3.00 C ATOM 383 OE1 GLU A 24 -2.497 8.983 4.053 1.00 3.39 O ATOM 384 OE2 GLU A 24 -0.280 9.050 4.190 1.00 4.22 O ATOM 0 H GLU A 24 -3.013 9.714 1.755 1.00 1.35 H new ATOM 0 HA GLU A 24 -3.537 12.370 2.744 1.00 1.62 H new ATOM 0 HB2 GLU A 24 -1.133 10.878 1.690 1.00 1.73 H new ATOM 0 HB3 GLU A 24 -1.076 12.541 2.241 1.00 1.73 H new ATOM 0 HG2 GLU A 24 -0.491 11.515 4.210 1.00 2.00 H new ATOM 0 HG3 GLU A 24 -2.231 11.517 4.425 1.00 2.00 H new ATOM 391 N THR A 25 -2.906 11.923 -0.498 1.00 1.25 N ATOM 392 CA THR A 25 -3.131 12.474 -1.833 1.00 1.10 C ATOM 393 C THR A 25 -4.498 12.076 -2.402 1.00 0.97 C ATOM 394 O THR A 25 -5.025 12.781 -3.271 1.00 1.01 O ATOM 395 CB THR A 25 -2.012 12.041 -2.793 1.00 0.99 C ATOM 396 OG1 THR A 25 -1.993 10.644 -2.943 1.00 0.86 O ATOM 397 CG2 THR A 25 -0.643 12.537 -2.318 1.00 1.27 C ATOM 0 H THR A 25 -2.450 11.011 -0.508 1.00 1.25 H new ATOM 0 HA THR A 25 -3.120 13.560 -1.735 1.00 1.10 H new ATOM 0 HB THR A 25 -2.221 12.495 -3.761 1.00 0.99 H new ATOM 0 HG1 THR A 25 -1.684 10.230 -2.110 1.00 0.86 H new ATOM 0 HG21 THR A 25 0.125 12.213 -3.020 1.00 1.27 H new ATOM 0 HG22 THR A 25 -0.649 13.626 -2.264 1.00 1.27 H new ATOM 0 HG23 THR A 25 -0.429 12.126 -1.331 1.00 1.27 H new ATOM 405 N GLY A 26 -5.042 10.923 -1.997 1.00 0.90 N ATOM 406 CA GLY A 26 -6.269 10.370 -2.559 1.00 0.87 C ATOM 407 C GLY A 26 -6.006 9.679 -3.901 1.00 0.67 C ATOM 408 O GLY A 26 -6.794 9.849 -4.831 1.00 0.87 O ATOM 0 H GLY A 26 -4.635 10.345 -1.262 1.00 0.90 H new ATOM 0 HA2 GLY A 26 -6.702 9.656 -1.859 1.00 0.87 H new ATOM 0 HA3 GLY A 26 -7.000 11.167 -2.695 1.00 0.87 H new ATOM 412 N LYS A 27 -4.889 8.950 -4.040 1.00 0.48 N ATOM 413 CA LYS A 27 -4.363 8.474 -5.322 1.00 0.41 C ATOM 414 C LYS A 27 -3.634 7.139 -5.138 1.00 0.26 C ATOM 415 O LYS A 27 -3.026 6.909 -4.097 1.00 0.41 O ATOM 416 CB LYS A 27 -3.396 9.522 -5.910 1.00 0.66 C ATOM 417 CG LYS A 27 -3.997 10.930 -5.892 1.00 1.34 C ATOM 418 CD LYS A 27 -3.222 11.945 -6.741 1.00 1.77 C ATOM 419 CE LYS A 27 -3.542 13.407 -6.368 1.00 3.08 C ATOM 420 NZ LYS A 27 -4.914 13.609 -5.846 1.00 4.26 N ATOM 0 H LYS A 27 -4.315 8.670 -3.244 1.00 0.48 H new ATOM 0 HA LYS A 27 -5.196 8.325 -6.009 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.466 9.517 -5.341 1.00 0.66 H new ATOM 0 HB3 LYS A 27 -3.144 9.248 -6.935 1.00 0.66 H new ATOM 0 HG2 LYS A 27 -5.025 10.881 -6.250 1.00 1.34 H new ATOM 0 HG3 LYS A 27 -4.035 11.286 -4.862 1.00 1.34 H new ATOM 0 HD2 LYS A 27 -2.153 11.770 -6.621 1.00 1.77 H new ATOM 0 HD3 LYS A 27 -3.455 11.784 -7.794 1.00 1.77 H new ATOM 0 HE2 LYS A 27 -2.826 13.745 -5.619 1.00 3.08 H new ATOM 0 HE3 LYS A 27 -3.403 14.035 -7.248 1.00 3.08 H new ATOM 0 HZ1 LYS A 27 -5.201 14.597 -5.998 1.00 4.26 H new ATOM 0 HZ2 LYS A 27 -5.572 12.977 -6.345 1.00 4.26 H new ATOM 0 HZ3 LYS A 27 -4.933 13.395 -4.828 1.00 4.26 H new ATOM 434 N CYS A 28 -3.654 6.254 -6.140 1.00 0.24 N ATOM 435 CA CYS A 28 -2.852 5.036 -6.100 1.00 0.26 C ATOM 436 C CYS A 28 -1.379 5.420 -6.211 1.00 0.32 C ATOM 437 O CYS A 28 -0.975 6.015 -7.207 1.00 0.52 O ATOM 438 CB CYS A 28 -3.247 4.084 -7.227 1.00 0.31 C ATOM 439 SG CYS A 28 -4.841 3.255 -7.009 1.00 0.35 S ATOM 0 H CYS A 28 -4.216 6.361 -6.984 1.00 0.24 H new ATOM 0 HA CYS A 28 -3.028 4.516 -5.159 1.00 0.26 H new ATOM 0 HB2 CYS A 28 -3.271 4.643 -8.162 1.00 0.31 H new ATOM 0 HB3 CYS A 28 -2.471 3.325 -7.329 1.00 0.31 H new ATOM 444 N THR A 29 -0.594 5.099 -5.183 1.00 0.27 N ATOM 445 CA THR A 29 0.733 5.650 -4.943 1.00 0.31 C ATOM 446 C THR A 29 1.669 4.513 -4.527 1.00 0.31 C ATOM 447 O THR A 29 1.219 3.622 -3.809 1.00 0.33 O ATOM 448 CB THR A 29 0.582 6.672 -3.808 1.00 0.40 C ATOM 449 OG1 THR A 29 -0.355 7.661 -4.182 1.00 0.56 O ATOM 450 CG2 THR A 29 1.880 7.383 -3.434 1.00 0.39 C ATOM 0 H THR A 29 -0.877 4.425 -4.472 1.00 0.27 H new ATOM 0 HA THR A 29 1.150 6.127 -5.830 1.00 0.31 H new ATOM 0 HB THR A 29 0.255 6.100 -2.939 1.00 0.40 H new ATOM 0 HG1 THR A 29 -1.262 7.299 -4.103 1.00 0.56 H new ATOM 0 HG21 THR A 29 1.689 8.088 -2.625 1.00 0.39 H new ATOM 0 HG22 THR A 29 2.616 6.648 -3.108 1.00 0.39 H new ATOM 0 HG23 THR A 29 2.263 7.921 -4.301 1.00 0.39 H new ATOM 458 N PRO A 30 2.941 4.504 -4.958 1.00 0.33 N ATOM 459 CA PRO A 30 3.908 3.493 -4.555 1.00 0.35 C ATOM 460 C PRO A 30 4.365 3.700 -3.105 1.00 0.39 C ATOM 461 O PRO A 30 4.344 4.822 -2.601 1.00 0.45 O ATOM 462 CB PRO A 30 5.073 3.631 -5.535 1.00 0.41 C ATOM 463 CG PRO A 30 5.026 5.109 -5.924 1.00 0.42 C ATOM 464 CD PRO A 30 3.534 5.432 -5.907 1.00 0.35 C ATOM 0 HA PRO A 30 3.477 2.492 -4.585 1.00 0.35 H new ATOM 0 HB2 PRO A 30 6.023 3.366 -5.071 1.00 0.41 H new ATOM 0 HB3 PRO A 30 4.950 2.982 -6.402 1.00 0.41 H new ATOM 0 HG2 PRO A 30 5.579 5.728 -5.218 1.00 0.42 H new ATOM 0 HG3 PRO A 30 5.463 5.280 -6.908 1.00 0.42 H new ATOM 0 HD2 PRO A 30 3.361 6.465 -5.605 1.00 0.35 H new ATOM 0 HD3 PRO A 30 3.096 5.312 -6.898 1.00 0.35 H new ATOM 472 N PHE A 31 4.807 2.632 -2.433 1.00 0.40 N ATOM 473 CA PHE A 31 5.415 2.681 -1.107 1.00 0.43 C ATOM 474 C PHE A 31 6.232 1.409 -0.882 1.00 0.39 C ATOM 475 O PHE A 31 5.984 0.396 -1.530 1.00 0.36 O ATOM 476 CB PHE A 31 4.342 2.851 -0.019 1.00 0.43 C ATOM 477 CG PHE A 31 3.604 1.591 0.397 1.00 0.38 C ATOM 478 CD1 PHE A 31 2.774 0.908 -0.510 1.00 0.43 C ATOM 479 CD2 PHE A 31 3.640 1.182 1.741 1.00 0.48 C ATOM 480 CE1 PHE A 31 1.881 -0.070 -0.043 1.00 0.42 C ATOM 481 CE2 PHE A 31 2.688 0.270 2.223 1.00 0.76 C ATOM 482 CZ PHE A 31 1.782 -0.329 1.333 1.00 0.68 C ATOM 0 H PHE A 31 4.748 1.686 -2.810 1.00 0.40 H new ATOM 0 HA PHE A 31 6.078 3.544 -1.046 1.00 0.43 H new ATOM 0 HB2 PHE A 31 4.815 3.279 0.865 1.00 0.43 H new ATOM 0 HB3 PHE A 31 3.609 3.577 -0.371 1.00 0.43 H new ATOM 0 HD1 PHE A 31 2.823 1.135 -1.565 1.00 0.43 H new ATOM 0 HD2 PHE A 31 4.400 1.569 2.403 1.00 0.48 H new ATOM 0 HE1 PHE A 31 1.271 -0.623 -0.742 1.00 0.42 H new ATOM 0 HE2 PHE A 31 2.652 0.030 3.275 1.00 0.76 H new ATOM 0 HZ PHE A 31 1.011 -0.987 1.706 1.00 0.68 H new ATOM 492 N ILE A 32 7.197 1.444 0.039 1.00 0.45 N ATOM 493 CA ILE A 32 7.899 0.242 0.470 1.00 0.40 C ATOM 494 C ILE A 32 7.063 -0.375 1.590 1.00 0.37 C ATOM 495 O ILE A 32 6.815 0.288 2.593 1.00 0.47 O ATOM 496 CB ILE A 32 9.330 0.576 0.930 1.00 0.45 C ATOM 497 CG1 ILE A 32 10.116 1.397 -0.111 1.00 0.68 C ATOM 498 CG2 ILE A 32 10.086 -0.714 1.280 1.00 0.73 C ATOM 499 CD1 ILE A 32 10.164 0.771 -1.510 1.00 1.18 C ATOM 0 H ILE A 32 7.509 2.299 0.501 1.00 0.45 H new ATOM 0 HA ILE A 32 8.010 -0.468 -0.349 1.00 0.40 H new ATOM 0 HB ILE A 32 9.243 1.201 1.819 1.00 0.45 H new ATOM 0 HG12 ILE A 32 9.669 2.388 -0.186 1.00 0.68 H new ATOM 0 HG13 ILE A 32 11.136 1.533 0.248 1.00 0.68 H new ATOM 0 HG21 ILE A 32 11.097 -0.467 1.604 1.00 0.73 H new ATOM 0 HG22 ILE A 32 9.565 -1.235 2.083 1.00 0.73 H new ATOM 0 HG23 ILE A 32 10.134 -1.357 0.401 1.00 0.73 H new ATOM 0 HD11 ILE A 32 10.737 1.415 -2.177 1.00 1.18 H new ATOM 0 HD12 ILE A 32 10.640 -0.208 -1.454 1.00 1.18 H new ATOM 0 HD13 ILE A 32 9.150 0.660 -1.894 1.00 1.18 H new ATOM 511 N TYR A 33 6.594 -1.611 1.413 1.00 0.36 N ATOM 512 CA TYR A 33 5.599 -2.204 2.299 1.00 0.63 C ATOM 513 C TYR A 33 6.201 -2.744 3.599 1.00 1.17 C ATOM 514 O TYR A 33 5.473 -2.981 4.560 1.00 2.95 O ATOM 515 CB TYR A 33 4.826 -3.284 1.530 1.00 0.48 C ATOM 516 CG TYR A 33 3.777 -4.049 2.321 1.00 1.04 C ATOM 517 CD1 TYR A 33 2.781 -3.333 3.005 1.00 1.75 C ATOM 518 CD2 TYR A 33 3.686 -5.452 2.243 1.00 1.24 C ATOM 519 CE1 TYR A 33 1.631 -3.983 3.481 1.00 2.57 C ATOM 520 CE2 TYR A 33 2.577 -6.116 2.801 1.00 1.87 C ATOM 521 CZ TYR A 33 1.517 -5.376 3.356 1.00 2.53 C ATOM 522 OH TYR A 33 0.367 -6.006 3.732 1.00 3.42 O ATOM 0 H TYR A 33 6.893 -2.224 0.655 1.00 0.36 H new ATOM 0 HA TYR A 33 4.909 -1.420 2.612 1.00 0.63 H new ATOM 0 HB2 TYR A 33 4.337 -2.814 0.677 1.00 0.48 H new ATOM 0 HB3 TYR A 33 5.544 -4.000 1.130 1.00 0.48 H new ATOM 0 HD1 TYR A 33 2.901 -2.272 3.166 1.00 1.75 H new ATOM 0 HD2 TYR A 33 4.466 -6.018 1.756 1.00 1.24 H new ATOM 0 HE1 TYR A 33 0.837 -3.413 3.941 1.00 2.57 H new ATOM 0 HE2 TYR A 33 2.540 -7.195 2.803 1.00 1.87 H new ATOM 0 HH TYR A 33 -0.389 -5.390 3.637 1.00 3.42 H new ATOM 532 N GLY A 34 7.510 -3.003 3.648 1.00 0.95 N ATOM 533 CA GLY A 34 8.159 -3.525 4.847 1.00 0.96 C ATOM 534 C GLY A 34 7.961 -5.036 4.946 1.00 0.95 C ATOM 535 O GLY A 34 8.919 -5.775 5.165 1.00 1.15 O ATOM 0 H GLY A 34 8.144 -2.857 2.862 1.00 0.95 H new ATOM 0 HA2 GLY A 34 9.224 -3.292 4.822 1.00 0.96 H new ATOM 0 HA3 GLY A 34 7.747 -3.039 5.732 1.00 0.96 H new ATOM 539 N GLY A 35 6.726 -5.500 4.734 1.00 1.20 N ATOM 540 CA GLY A 35 6.407 -6.903 4.494 1.00 1.28 C ATOM 541 C GLY A 35 5.315 -7.431 5.418 1.00 1.41 C ATOM 542 O GLY A 35 4.582 -8.341 5.045 1.00 1.79 O ATOM 0 H GLY A 35 5.905 -4.894 4.725 1.00 1.20 H new ATOM 0 HA2 GLY A 35 6.090 -7.026 3.458 1.00 1.28 H new ATOM 0 HA3 GLY A 35 7.308 -7.503 4.625 1.00 1.28 H new ATOM 546 N CYS A 36 5.231 -6.897 6.639 1.00 1.41 N ATOM 547 CA CYS A 36 4.406 -7.444 7.705 1.00 1.44 C ATOM 548 C CYS A 36 4.033 -6.380 8.727 1.00 1.64 C ATOM 549 O CYS A 36 4.645 -5.315 8.779 1.00 2.47 O ATOM 550 CB CYS A 36 5.083 -8.654 8.356 1.00 1.76 C ATOM 551 SG CYS A 36 6.142 -8.253 9.767 1.00 2.00 S ATOM 0 H CYS A 36 5.744 -6.059 6.913 1.00 1.41 H new ATOM 0 HA CYS A 36 3.473 -7.792 7.261 1.00 1.44 H new ATOM 0 HB2 CYS A 36 4.313 -9.353 8.683 1.00 1.76 H new ATOM 0 HB3 CYS A 36 5.681 -9.168 7.604 1.00 1.76 H new ATOM 556 N GLY A 37 2.963 -6.654 9.482 1.00 1.53 N ATOM 557 CA GLY A 37 2.268 -5.672 10.305 1.00 1.95 C ATOM 558 C GLY A 37 1.503 -4.643 9.466 1.00 2.08 C ATOM 559 O GLY A 37 0.921 -3.705 10.017 1.00 3.15 O ATOM 0 H GLY A 37 2.552 -7.586 9.535 1.00 1.53 H new ATOM 0 HA2 GLY A 37 1.572 -6.185 10.968 1.00 1.95 H new ATOM 0 HA3 GLY A 37 2.990 -5.156 10.938 1.00 1.95 H new ATOM 563 N GLY A 38 1.476 -4.822 8.142 1.00 1.48 N ATOM 564 CA GLY A 38 0.786 -3.952 7.213 1.00 1.83 C ATOM 565 C GLY A 38 -0.717 -4.216 7.232 1.00 1.19 C ATOM 566 O GLY A 38 -1.295 -4.560 8.265 1.00 1.38 O ATOM 0 H GLY A 38 1.950 -5.601 7.684 1.00 1.48 H new ATOM 0 HA2 GLY A 38 0.980 -2.911 7.472 1.00 1.83 H new ATOM 0 HA3 GLY A 38 1.174 -4.108 6.206 1.00 1.83 H new ATOM 570 N ASN A 39 -1.363 -3.997 6.092 1.00 0.90 N ATOM 571 CA ASN A 39 -2.788 -4.202 5.896 1.00 0.63 C ATOM 572 C ASN A 39 -3.034 -4.541 4.431 1.00 0.71 C ATOM 573 O ASN A 39 -2.081 -4.668 3.659 1.00 0.98 O ATOM 574 CB ASN A 39 -3.570 -2.955 6.331 1.00 0.81 C ATOM 575 CG ASN A 39 -3.116 -1.683 5.613 1.00 0.82 C ATOM 576 OD1 ASN A 39 -2.836 -1.709 4.419 1.00 1.28 O ATOM 577 ND2 ASN A 39 -3.016 -0.579 6.345 1.00 0.78 N ATOM 0 H ASN A 39 -0.891 -3.661 5.253 1.00 0.90 H new ATOM 0 HA ASN A 39 -3.139 -5.030 6.511 1.00 0.63 H new ATOM 0 HB2 ASN A 39 -4.631 -3.114 6.140 1.00 0.81 H new ATOM 0 HB3 ASN A 39 -3.456 -2.819 7.406 1.00 0.81 H new ATOM 0 HD21 ASN A 39 -2.696 0.290 5.917 1.00 0.78 H new ATOM 0 HD22 ASN A 39 -3.259 -0.600 7.335 1.00 0.78 H new ATOM 584 N GLY A 40 -4.310 -4.683 4.070 1.00 0.90 N ATOM 585 CA GLY A 40 -4.739 -5.022 2.726 1.00 1.10 C ATOM 586 C GLY A 40 -4.775 -3.818 1.785 1.00 0.64 C ATOM 587 O GLY A 40 -5.012 -4.010 0.594 1.00 0.64 O ATOM 0 H GLY A 40 -5.085 -4.562 4.722 1.00 0.90 H new ATOM 0 HA2 GLY A 40 -4.067 -5.776 2.316 1.00 1.10 H new ATOM 0 HA3 GLY A 40 -5.732 -5.470 2.770 1.00 1.10 H new ATOM 591 N ASN A 41 -4.529 -2.588 2.261 1.00 0.56 N ATOM 592 CA ASN A 41 -4.347 -1.454 1.359 1.00 0.51 C ATOM 593 C ASN A 41 -2.930 -1.549 0.800 1.00 0.54 C ATOM 594 O ASN A 41 -2.052 -0.748 1.117 1.00 0.60 O ATOM 595 CB ASN A 41 -4.615 -0.112 2.055 1.00 0.55 C ATOM 596 CG ASN A 41 -4.517 1.045 1.060 1.00 0.69 C ATOM 597 OD1 ASN A 41 -4.365 0.843 -0.142 1.00 1.59 O ATOM 598 ND2 ASN A 41 -4.639 2.276 1.534 1.00 0.52 N ATOM 0 H ASN A 41 -4.453 -2.360 3.252 1.00 0.56 H new ATOM 0 HA ASN A 41 -5.072 -1.495 0.547 1.00 0.51 H new ATOM 0 HB2 ASN A 41 -5.606 -0.124 2.509 1.00 0.55 H new ATOM 0 HB3 ASN A 41 -3.897 0.034 2.862 1.00 0.55 H new ATOM 0 HD21 ASN A 41 -4.607 3.073 0.898 1.00 0.52 H new ATOM 0 HD22 ASN A 41 -4.765 2.427 2.535 1.00 0.52 H new ATOM 605 N ASN A 42 -2.702 -2.605 0.023 1.00 0.57 N ATOM 606 CA ASN A 42 -1.387 -3.060 -0.359 1.00 0.67 C ATOM 607 C ASN A 42 -1.531 -3.908 -1.611 1.00 0.74 C ATOM 608 O ASN A 42 -2.131 -4.978 -1.571 1.00 1.13 O ATOM 609 CB ASN A 42 -0.773 -3.890 0.768 1.00 0.74 C ATOM 610 CG ASN A 42 0.583 -4.413 0.323 1.00 1.12 C ATOM 611 OD1 ASN A 42 0.801 -5.608 0.158 1.00 2.44 O ATOM 612 ND2 ASN A 42 1.523 -3.513 0.087 1.00 2.12 N ATOM 0 H ASN A 42 -3.453 -3.176 -0.364 1.00 0.57 H new ATOM 0 HA ASN A 42 -0.733 -2.209 -0.551 1.00 0.67 H new ATOM 0 HB2 ASN A 42 -0.665 -3.282 1.666 1.00 0.74 H new ATOM 0 HB3 ASN A 42 -1.431 -4.721 1.023 1.00 0.74 H new ATOM 0 HD21 ASN A 42 2.444 -3.810 -0.237 1.00 2.12 H new ATOM 0 HD22 ASN A 42 1.327 -2.522 0.229 1.00 2.12 H new ATOM 619 N PHE A 43 -1.001 -3.402 -2.717 1.00 0.56 N ATOM 620 CA PHE A 43 -1.282 -3.878 -4.053 1.00 0.57 C ATOM 621 C PHE A 43 0.029 -3.959 -4.813 1.00 0.51 C ATOM 622 O PHE A 43 0.928 -3.170 -4.549 1.00 0.43 O ATOM 623 CB PHE A 43 -2.220 -2.858 -4.696 1.00 0.53 C ATOM 624 CG PHE A 43 -3.552 -2.734 -3.972 1.00 0.56 C ATOM 625 CD1 PHE A 43 -4.372 -3.869 -3.829 1.00 0.71 C ATOM 626 CD2 PHE A 43 -3.864 -1.562 -3.256 1.00 0.46 C ATOM 627 CE1 PHE A 43 -5.491 -3.831 -2.981 1.00 0.71 C ATOM 628 CE2 PHE A 43 -5.035 -1.498 -2.479 1.00 0.47 C ATOM 629 CZ PHE A 43 -5.839 -2.640 -2.325 1.00 0.58 C ATOM 0 H PHE A 43 -0.343 -2.623 -2.701 1.00 0.56 H new ATOM 0 HA PHE A 43 -1.746 -4.864 -4.055 1.00 0.57 H new ATOM 0 HB2 PHE A 43 -1.731 -1.884 -4.714 1.00 0.53 H new ATOM 0 HB3 PHE A 43 -2.402 -3.143 -5.732 1.00 0.53 H new ATOM 0 HD1 PHE A 43 -4.140 -4.772 -4.373 1.00 0.71 H new ATOM 0 HD2 PHE A 43 -3.202 -0.710 -3.304 1.00 0.46 H new ATOM 0 HE1 PHE A 43 -6.085 -4.721 -2.833 1.00 0.71 H new ATOM 0 HE2 PHE A 43 -5.316 -0.571 -2.001 1.00 0.47 H new ATOM 0 HZ PHE A 43 -6.722 -2.601 -1.704 1.00 0.58 H new ATOM 639 N GLU A 44 0.161 -4.898 -5.746 1.00 0.58 N ATOM 640 CA GLU A 44 1.398 -5.051 -6.488 1.00 0.52 C ATOM 641 C GLU A 44 1.615 -3.830 -7.394 1.00 0.47 C ATOM 642 O GLU A 44 2.738 -3.355 -7.544 1.00 0.49 O ATOM 643 CB GLU A 44 1.385 -6.387 -7.251 1.00 0.62 C ATOM 644 CG GLU A 44 2.797 -6.974 -7.403 1.00 0.67 C ATOM 645 CD GLU A 44 3.333 -7.507 -6.079 1.00 1.39 C ATOM 646 OE1 GLU A 44 2.863 -8.577 -5.639 1.00 2.12 O ATOM 647 OE2 GLU A 44 4.159 -6.820 -5.444 1.00 2.60 O ATOM 0 H GLU A 44 -0.573 -5.559 -6.002 1.00 0.58 H new ATOM 0 HA GLU A 44 2.250 -5.089 -5.809 1.00 0.52 H new ATOM 0 HB2 GLU A 44 0.750 -7.100 -6.724 1.00 0.62 H new ATOM 0 HB3 GLU A 44 0.946 -6.237 -8.237 1.00 0.62 H new ATOM 0 HG2 GLU A 44 2.779 -7.778 -8.138 1.00 0.67 H new ATOM 0 HG3 GLU A 44 3.470 -6.207 -7.786 1.00 0.67 H new ATOM 654 N THR A 45 0.536 -3.312 -7.994 1.00 0.49 N ATOM 655 CA THR A 45 0.592 -2.250 -8.990 1.00 0.47 C ATOM 656 C THR A 45 -0.475 -1.180 -8.738 1.00 0.40 C ATOM 657 O THR A 45 -1.504 -1.442 -8.109 1.00 0.41 O ATOM 658 CB THR A 45 0.382 -2.876 -10.377 1.00 0.62 C ATOM 659 OG1 THR A 45 -0.888 -3.502 -10.421 1.00 0.70 O ATOM 660 CG2 THR A 45 1.467 -3.905 -10.711 1.00 0.68 C ATOM 0 H THR A 45 -0.413 -3.628 -7.794 1.00 0.49 H new ATOM 0 HA THR A 45 1.564 -1.761 -8.929 1.00 0.47 H new ATOM 0 HB THR A 45 0.440 -2.077 -11.117 1.00 0.62 H new ATOM 0 HG1 THR A 45 -0.962 -4.034 -11.241 1.00 0.70 H new ATOM 0 HG21 THR A 45 1.280 -4.323 -11.700 1.00 0.68 H new ATOM 0 HG22 THR A 45 2.443 -3.421 -10.700 1.00 0.68 H new ATOM 0 HG23 THR A 45 1.450 -4.705 -9.970 1.00 0.68 H new ATOM 668 N LEU A 46 -0.262 0.012 -9.313 1.00 0.38 N ATOM 669 CA LEU A 46 -1.314 1.003 -9.522 1.00 0.35 C ATOM 670 C LEU A 46 -2.505 0.353 -10.207 1.00 0.42 C ATOM 671 O LEU A 46 -3.632 0.560 -9.779 1.00 0.43 O ATOM 672 CB LEU A 46 -0.778 2.219 -10.309 1.00 0.40 C ATOM 673 CG LEU A 46 -1.725 2.874 -11.337 1.00 0.47 C ATOM 674 CD1 LEU A 46 -2.870 3.654 -10.687 1.00 0.44 C ATOM 675 CD2 LEU A 46 -0.936 3.863 -12.201 1.00 0.62 C ATOM 0 H LEU A 46 0.654 0.313 -9.647 1.00 0.38 H new ATOM 0 HA LEU A 46 -1.650 1.380 -8.556 1.00 0.35 H new ATOM 0 HB2 LEU A 46 -0.483 2.982 -9.589 1.00 0.40 H new ATOM 0 HB3 LEU A 46 0.126 1.909 -10.834 1.00 0.40 H new ATOM 0 HG LEU A 46 -2.149 2.059 -11.924 1.00 0.47 H new ATOM 0 HD11 LEU A 46 -3.500 4.090 -11.463 1.00 0.44 H new ATOM 0 HD12 LEU A 46 -3.466 2.980 -10.072 1.00 0.44 H new ATOM 0 HD13 LEU A 46 -2.461 4.448 -10.063 1.00 0.44 H new ATOM 0 HD21 LEU A 46 -1.605 4.326 -12.927 1.00 0.62 H new ATOM 0 HD22 LEU A 46 -0.501 4.634 -11.566 1.00 0.62 H new ATOM 0 HD23 LEU A 46 -0.141 3.334 -12.726 1.00 0.62 H new ATOM 687 N HIS A 47 -2.266 -0.426 -11.264 1.00 0.51 N ATOM 688 CA HIS A 47 -3.335 -1.134 -11.961 1.00 0.62 C ATOM 689 C HIS A 47 -4.214 -1.886 -10.953 1.00 0.61 C ATOM 690 O HIS A 47 -5.438 -1.758 -10.984 1.00 0.62 O ATOM 691 CB HIS A 47 -2.753 -2.069 -13.031 1.00 0.76 C ATOM 692 CG HIS A 47 -3.694 -3.182 -13.418 1.00 1.03 C ATOM 693 ND1 HIS A 47 -4.847 -3.045 -14.159 1.00 2.60 N ATOM 694 CD2 HIS A 47 -3.674 -4.456 -12.918 1.00 1.26 C ATOM 695 CE1 HIS A 47 -5.493 -4.224 -14.120 1.00 2.36 C ATOM 696 NE2 HIS A 47 -4.818 -5.114 -13.375 1.00 1.08 N ATOM 0 H HIS A 47 -1.337 -0.581 -11.655 1.00 0.51 H new ATOM 0 HA HIS A 47 -3.969 -0.412 -12.476 1.00 0.62 H new ATOM 0 HB2 HIS A 47 -2.504 -1.486 -13.918 1.00 0.76 H new ATOM 0 HB3 HIS A 47 -1.822 -2.500 -12.661 1.00 0.76 H new ATOM 0 HD2 HIS A 47 -2.909 -4.878 -12.283 1.00 1.26 H new ATOM 0 HE1 HIS A 47 -6.428 -4.427 -14.620 1.00 2.36 H new ATOM 0 HE2 HIS A 47 -5.087 -6.079 -13.181 1.00 1.08 H new ATOM 704 N GLN A 48 -3.597 -2.654 -10.051 1.00 0.62 N ATOM 705 CA GLN A 48 -4.353 -3.430 -9.083 1.00 0.68 C ATOM 706 C GLN A 48 -5.066 -2.495 -8.104 1.00 0.61 C ATOM 707 O GLN A 48 -6.268 -2.631 -7.891 1.00 0.65 O ATOM 708 CB GLN A 48 -3.443 -4.438 -8.374 1.00 0.76 C ATOM 709 CG GLN A 48 -4.269 -5.356 -7.460 1.00 0.98 C ATOM 710 CD GLN A 48 -3.405 -6.340 -6.681 1.00 1.24 C ATOM 711 OE1 GLN A 48 -2.206 -6.138 -6.521 1.00 1.74 O ATOM 712 NE2 GLN A 48 -4.006 -7.406 -6.162 1.00 1.91 N ATOM 0 H GLN A 48 -2.584 -2.750 -9.976 1.00 0.62 H new ATOM 0 HA GLN A 48 -5.120 -4.007 -9.599 1.00 0.68 H new ATOM 0 HB2 GLN A 48 -2.907 -5.035 -9.112 1.00 0.76 H new ATOM 0 HB3 GLN A 48 -2.692 -3.909 -7.786 1.00 0.76 H new ATOM 0 HG2 GLN A 48 -4.840 -4.746 -6.760 1.00 0.98 H new ATOM 0 HG3 GLN A 48 -4.990 -5.909 -8.062 1.00 0.98 H new ATOM 0 HE21 GLN A 48 -5.005 -7.551 -6.310 1.00 1.91 H new ATOM 0 HE22 GLN A 48 -3.468 -8.079 -5.616 1.00 1.91 H new ATOM 721 N CYS A 49 -4.339 -1.542 -7.511 1.00 0.53 N ATOM 722 CA CYS A 49 -4.923 -0.569 -6.587 1.00 0.51 C ATOM 723 C CYS A 49 -6.161 0.098 -7.195 1.00 0.52 C ATOM 724 O CYS A 49 -7.211 0.205 -6.561 1.00 0.61 O ATOM 725 CB CYS A 49 -3.864 0.467 -6.198 1.00 0.44 C ATOM 726 SG CYS A 49 -4.509 1.961 -5.411 1.00 0.44 S ATOM 0 H CYS A 49 -3.336 -1.425 -7.658 1.00 0.53 H new ATOM 0 HA CYS A 49 -5.251 -1.089 -5.687 1.00 0.51 H new ATOM 0 HB2 CYS A 49 -3.150 -0.002 -5.522 1.00 0.44 H new ATOM 0 HB3 CYS A 49 -3.313 0.755 -7.093 1.00 0.44 H new ATOM 731 N ARG A 50 -6.034 0.518 -8.452 1.00 0.48 N ATOM 732 CA ARG A 50 -7.095 1.113 -9.235 1.00 0.51 C ATOM 733 C ARG A 50 -8.257 0.138 -9.350 1.00 0.55 C ATOM 734 O ARG A 50 -9.360 0.453 -8.917 1.00 0.64 O ATOM 735 CB ARG A 50 -6.553 1.534 -10.607 1.00 0.52 C ATOM 736 CG ARG A 50 -7.657 1.915 -11.602 1.00 0.78 C ATOM 737 CD ARG A 50 -7.094 2.766 -12.742 1.00 1.30 C ATOM 738 NE ARG A 50 -6.899 4.165 -12.313 1.00 1.11 N ATOM 739 CZ ARG A 50 -7.505 5.241 -12.851 1.00 2.07 C ATOM 740 NH1 ARG A 50 -8.481 5.110 -13.750 1.00 2.75 N ATOM 741 NH2 ARG A 50 -7.105 6.467 -12.492 1.00 2.75 N ATOM 0 H ARG A 50 -5.155 0.447 -8.964 1.00 0.48 H new ATOM 0 HA ARG A 50 -7.467 2.010 -8.741 1.00 0.51 H new ATOM 0 HB2 ARG A 50 -5.879 2.381 -10.480 1.00 0.52 H new ATOM 0 HB3 ARG A 50 -5.963 0.717 -11.024 1.00 0.52 H new ATOM 0 HG2 ARG A 50 -8.114 1.012 -12.008 1.00 0.78 H new ATOM 0 HG3 ARG A 50 -8.443 2.466 -11.086 1.00 0.78 H new ATOM 0 HD2 ARG A 50 -6.144 2.349 -13.077 1.00 1.30 H new ATOM 0 HD3 ARG A 50 -7.774 2.735 -13.594 1.00 1.30 H new ATOM 0 HE ARG A 50 -6.250 4.331 -11.544 1.00 1.11 H new ATOM 0 HH11 ARG A 50 -8.783 4.181 -14.043 1.00 2.75 H new ATOM 0 HH12 ARG A 50 -8.926 5.939 -14.144 1.00 2.75 H new ATOM 0 HH21 ARG A 50 -6.348 6.579 -11.817 1.00 2.75 H new ATOM 0 HH22 ARG A 50 -7.557 7.289 -12.893 1.00 2.75 H new ATOM 755 N ALA A 51 -7.996 -1.036 -9.925 1.00 0.55 N ATOM 756 CA ALA A 51 -9.002 -2.069 -10.129 1.00 0.60 C ATOM 757 C ALA A 51 -9.779 -2.370 -8.842 1.00 0.61 C ATOM 758 O ALA A 51 -10.994 -2.547 -8.879 1.00 0.66 O ATOM 759 CB ALA A 51 -8.331 -3.331 -10.680 1.00 0.65 C ATOM 0 H ALA A 51 -7.070 -1.296 -10.264 1.00 0.55 H new ATOM 0 HA ALA A 51 -9.730 -1.705 -10.854 1.00 0.60 H new ATOM 0 HB1 ALA A 51 -9.083 -4.105 -10.833 1.00 0.65 H new ATOM 0 HB2 ALA A 51 -7.848 -3.101 -11.630 1.00 0.65 H new ATOM 0 HB3 ALA A 51 -7.584 -3.686 -9.970 1.00 0.65 H new ATOM 765 N ILE A 52 -9.080 -2.441 -7.707 1.00 0.59 N ATOM 766 CA ILE A 52 -9.690 -2.735 -6.418 1.00 0.62 C ATOM 767 C ILE A 52 -10.502 -1.540 -5.902 1.00 0.67 C ATOM 768 O ILE A 52 -11.624 -1.730 -5.435 1.00 0.72 O ATOM 769 CB ILE A 52 -8.603 -3.169 -5.411 1.00 0.63 C ATOM 770 CG1 ILE A 52 -7.898 -4.474 -5.834 1.00 0.78 C ATOM 771 CG2 ILE A 52 -9.172 -3.320 -3.991 1.00 0.73 C ATOM 772 CD1 ILE A 52 -8.687 -5.750 -5.527 1.00 1.48 C ATOM 0 H ILE A 52 -8.072 -2.295 -7.661 1.00 0.59 H new ATOM 0 HA ILE A 52 -10.391 -3.561 -6.540 1.00 0.62 H new ATOM 0 HB ILE A 52 -7.861 -2.371 -5.408 1.00 0.63 H new ATOM 0 HG12 ILE A 52 -7.699 -4.434 -6.905 1.00 0.78 H new ATOM 0 HG13 ILE A 52 -6.932 -4.530 -5.332 1.00 0.78 H new ATOM 0 HG21 ILE A 52 -8.377 -3.626 -3.311 1.00 0.73 H new ATOM 0 HG22 ILE A 52 -9.584 -2.366 -3.661 1.00 0.73 H new ATOM 0 HG23 ILE A 52 -9.959 -4.074 -3.993 1.00 0.73 H new ATOM 0 HD11 ILE A 52 -8.117 -6.618 -5.858 1.00 1.48 H new ATOM 0 HD12 ILE A 52 -8.864 -5.819 -4.454 1.00 1.48 H new ATOM 0 HD13 ILE A 52 -9.642 -5.722 -6.051 1.00 1.48 H new ATOM 784 N CYS A 53 -9.914 -0.336 -5.883 1.00 0.70 N ATOM 785 CA CYS A 53 -10.363 0.736 -4.990 1.00 0.74 C ATOM 786 C CYS A 53 -10.618 2.082 -5.679 1.00 1.16 C ATOM 787 O CYS A 53 -11.082 3.027 -5.033 1.00 2.00 O ATOM 788 CB CYS A 53 -9.344 0.855 -3.856 1.00 1.06 C ATOM 789 SG CYS A 53 -9.709 2.057 -2.562 1.00 1.38 S ATOM 0 H CYS A 53 -9.125 -0.082 -6.478 1.00 0.70 H new ATOM 0 HA CYS A 53 -11.345 0.463 -4.604 1.00 0.74 H new ATOM 0 HB2 CYS A 53 -9.237 -0.125 -3.390 1.00 1.06 H new ATOM 0 HB3 CYS A 53 -8.377 1.107 -4.292 1.00 1.06 H new ATOM 794 N ARG A 54 -10.316 2.221 -6.971 1.00 1.07 N ATOM 795 CA ARG A 54 -10.724 3.321 -7.818 1.00 1.47 C ATOM 796 C ARG A 54 -11.607 2.768 -8.948 1.00 2.01 C ATOM 797 O ARG A 54 -12.166 1.679 -8.835 1.00 2.86 O ATOM 798 CB ARG A 54 -9.466 3.976 -8.404 1.00 1.97 C ATOM 799 CG ARG A 54 -8.301 4.326 -7.465 1.00 2.44 C ATOM 800 CD ARG A 54 -8.609 5.569 -6.625 1.00 2.36 C ATOM 801 NE ARG A 54 -9.620 5.247 -5.612 1.00 3.33 N ATOM 802 CZ ARG A 54 -10.378 6.083 -4.894 1.00 4.17 C ATOM 803 NH1 ARG A 54 -10.191 7.405 -4.964 1.00 4.21 N ATOM 804 NH2 ARG A 54 -11.333 5.554 -4.126 1.00 5.65 N ATOM 0 H ARG A 54 -9.753 1.532 -7.470 1.00 1.07 H new ATOM 0 HA ARG A 54 -11.287 4.061 -7.250 1.00 1.47 H new ATOM 0 HB2 ARG A 54 -9.078 3.311 -9.176 1.00 1.97 H new ATOM 0 HB3 ARG A 54 -9.775 4.895 -8.901 1.00 1.97 H new ATOM 0 HG2 ARG A 54 -8.098 3.482 -6.806 1.00 2.44 H new ATOM 0 HG3 ARG A 54 -7.398 4.497 -8.052 1.00 2.44 H new ATOM 0 HD2 ARG A 54 -7.700 5.928 -6.143 1.00 2.36 H new ATOM 0 HD3 ARG A 54 -8.968 6.373 -7.267 1.00 2.36 H new ATOM 0 HE ARG A 54 -9.764 4.254 -5.431 1.00 3.33 H new ATOM 0 HH11 ARG A 54 -9.464 7.786 -5.570 1.00 4.21 H new ATOM 0 HH12 ARG A 54 -10.775 8.033 -4.412 1.00 4.21 H new ATOM 0 HH21 ARG A 54 -11.465 4.543 -4.101 1.00 5.65 H new ATOM 0 HH22 ARG A 54 -11.930 6.161 -3.565 1.00 5.65 H new ATOM 818 N ALA A 55 -11.676 3.508 -10.053 1.00 2.84 N ATOM 819 CA ALA A 55 -11.842 2.992 -11.395 1.00 3.57 C ATOM 820 C ALA A 55 -10.821 3.777 -12.225 1.00 3.95 C ATOM 821 O ALA A 55 -10.291 3.244 -13.197 1.00 4.35 O ATOM 822 CB ALA A 55 -13.273 3.223 -11.882 1.00 4.75 C ATOM 823 OXT ALA A 55 -10.307 4.770 -11.701 1.00 4.27 O ATOM 0 H ALA A 55 -11.614 4.526 -10.028 1.00 2.84 H new ATOM 0 HA ALA A 55 -11.679 1.917 -11.466 1.00 3.57 H new ATOM 0 HB1 ALA A 55 -13.381 2.829 -12.893 1.00 4.75 H new ATOM 0 HB2 ALA A 55 -13.970 2.713 -11.217 1.00 4.75 H new ATOM 0 HB3 ALA A 55 -13.489 4.291 -11.884 1.00 4.75 H new TER 829 ALA A 55