USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 459 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0055) USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= 1.07 (180deg=-3.15!) USER MOD Single : A 20 SER OG : rot -160:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.162 USER MOD Single : A 23 TYR OH : rot 135:sc= 0.181 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 1.24 (180deg=0.999) USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= 0.983 (180deg=0.379) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -154:sc= 1.03 USER MOD Single : A 36 SER OG : rot -92:sc= 0.799 USER MOD Single : A 41 ASN : amide:sc= -2.35 K(o=-2.4,f=-6.7!) USER MOD Single : A 43 ASN : amide:sc= 3.11 K(o=3.1,f=-7.2!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.448 USER MOD Single : A 54 THR OG1 : rot 78:sc= 0.993 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.918 -8.226 7.343 1.00 0.70 N ATOM 12 CA ALA A 2 6.278 -8.785 6.146 1.00 0.56 C ATOM 13 C ALA A 2 7.173 -8.749 4.890 1.00 0.55 C ATOM 14 O ALA A 2 7.839 -7.762 4.600 1.00 0.66 O ATOM 15 CB ALA A 2 4.902 -8.149 5.919 1.00 0.90 C ATOM 0 HA ALA A 2 6.124 -9.847 6.336 1.00 0.56 H new ATOM 0 HB1 ALA A 2 4.446 -8.578 5.027 1.00 0.90 H new ATOM 0 HB2 ALA A 2 4.265 -8.343 6.782 1.00 0.90 H new ATOM 0 HB3 ALA A 2 5.016 -7.073 5.787 1.00 0.90 H new ATOM 21 N LYS A 3 7.222 -9.841 4.118 1.00 0.58 N ATOM 22 CA LYS A 3 8.114 -9.898 2.959 1.00 0.66 C ATOM 23 C LYS A 3 7.642 -8.910 1.892 1.00 0.57 C ATOM 24 O LYS A 3 8.384 -8.046 1.427 1.00 0.58 O ATOM 25 CB LYS A 3 8.161 -11.320 2.377 1.00 0.83 C ATOM 26 CG LYS A 3 9.483 -11.573 1.623 1.00 0.75 C ATOM 27 CD LYS A 3 9.278 -12.166 0.219 1.00 2.15 C ATOM 28 CE LYS A 3 8.637 -13.563 0.177 1.00 3.22 C ATOM 29 NZ LYS A 3 9.479 -14.607 0.801 1.00 3.48 N ATOM 0 H LYS A 3 6.665 -10.681 4.272 1.00 0.58 H new ATOM 0 HA LYS A 3 9.119 -9.626 3.281 1.00 0.66 H new ATOM 0 HB2 LYS A 3 8.053 -12.048 3.181 1.00 0.83 H new ATOM 0 HB3 LYS A 3 7.320 -11.466 1.700 1.00 0.83 H new ATOM 0 HG2 LYS A 3 10.030 -10.634 1.537 1.00 0.75 H new ATOM 0 HG3 LYS A 3 10.104 -12.251 2.209 1.00 0.75 H new ATOM 0 HD2 LYS A 3 8.655 -11.482 -0.358 1.00 2.15 H new ATOM 0 HD3 LYS A 3 10.245 -12.214 -0.281 1.00 2.15 H new ATOM 0 HE2 LYS A 3 7.674 -13.530 0.686 1.00 3.22 H new ATOM 0 HE3 LYS A 3 8.441 -13.835 -0.860 1.00 3.22 H new ATOM 0 HZ1 LYS A 3 8.994 -15.525 0.742 1.00 3.48 H new ATOM 0 HZ2 LYS A 3 10.389 -14.663 0.301 1.00 3.48 H new ATOM 0 HZ3 LYS A 3 9.646 -14.367 1.799 1.00 3.48 H new ATOM 43 N TYR A 4 6.369 -9.057 1.515 1.00 0.54 N ATOM 44 CA TYR A 4 5.721 -8.243 0.499 1.00 0.59 C ATOM 45 C TYR A 4 5.774 -6.745 0.796 1.00 0.47 C ATOM 46 O TYR A 4 5.577 -5.933 -0.102 1.00 0.55 O ATOM 47 CB TYR A 4 4.276 -8.699 0.335 1.00 0.67 C ATOM 48 CG TYR A 4 3.429 -8.695 1.596 1.00 0.55 C ATOM 49 CD1 TYR A 4 2.704 -7.545 1.965 1.00 0.57 C ATOM 50 CD2 TYR A 4 3.250 -9.892 2.317 1.00 0.69 C ATOM 51 CE1 TYR A 4 1.781 -7.604 3.026 1.00 0.70 C ATOM 52 CE2 TYR A 4 2.361 -9.935 3.402 1.00 0.58 C ATOM 53 CZ TYR A 4 1.616 -8.796 3.751 1.00 0.52 C ATOM 54 OH TYR A 4 0.750 -8.857 4.801 1.00 0.65 O ATOM 0 H TYR A 4 5.753 -9.762 1.920 1.00 0.54 H new ATOM 0 HA TYR A 4 6.274 -8.386 -0.429 1.00 0.59 H new ATOM 0 HB2 TYR A 4 3.795 -8.058 -0.404 1.00 0.67 H new ATOM 0 HB3 TYR A 4 4.279 -9.709 -0.074 1.00 0.67 H new ATOM 0 HD1 TYR A 4 2.856 -6.617 1.433 1.00 0.57 H new ATOM 0 HD2 TYR A 4 3.798 -10.779 2.034 1.00 0.69 H new ATOM 0 HE1 TYR A 4 1.199 -6.732 3.283 1.00 0.70 H new ATOM 0 HE2 TYR A 4 2.249 -10.846 3.971 1.00 0.58 H new ATOM 0 HH TYR A 4 0.764 -9.759 5.184 1.00 0.65 H new ATOM 64 N CYS A 5 6.058 -6.375 2.042 1.00 0.35 N ATOM 65 CA CYS A 5 6.235 -4.990 2.450 1.00 0.36 C ATOM 66 C CYS A 5 7.322 -4.271 1.642 1.00 0.35 C ATOM 67 O CYS A 5 7.335 -3.044 1.579 1.00 0.37 O ATOM 68 CB CYS A 5 6.527 -4.944 3.948 1.00 0.31 C ATOM 69 SG CYS A 5 5.955 -3.416 4.702 1.00 0.69 S ATOM 0 H CYS A 5 6.173 -7.041 2.806 1.00 0.35 H new ATOM 0 HA CYS A 5 5.310 -4.452 2.244 1.00 0.36 H new ATOM 0 HB2 CYS A 5 6.046 -5.791 4.437 1.00 0.31 H new ATOM 0 HB3 CYS A 5 7.600 -5.049 4.111 1.00 0.31 H new ATOM 74 N LYS A 6 8.228 -5.028 1.008 1.00 0.34 N ATOM 75 CA LYS A 6 9.206 -4.491 0.067 1.00 0.35 C ATOM 76 C LYS A 6 8.580 -3.919 -1.213 1.00 0.30 C ATOM 77 O LYS A 6 9.239 -3.141 -1.900 1.00 0.33 O ATOM 78 CB LYS A 6 10.279 -5.549 -0.260 1.00 0.45 C ATOM 79 CG LYS A 6 11.587 -5.157 0.431 1.00 1.09 C ATOM 80 CD LYS A 6 12.680 -6.228 0.444 1.00 1.55 C ATOM 81 CE LYS A 6 12.923 -6.946 -0.893 1.00 2.67 C ATOM 82 NZ LYS A 6 13.263 -6.019 -1.991 1.00 4.25 N ATOM 0 H LYS A 6 8.299 -6.037 1.138 1.00 0.34 H new ATOM 0 HA LYS A 6 9.680 -3.645 0.565 1.00 0.35 H new ATOM 0 HB2 LYS A 6 9.954 -6.533 0.078 1.00 0.45 H new ATOM 0 HB3 LYS A 6 10.427 -5.615 -1.338 1.00 0.45 H new ATOM 0 HG2 LYS A 6 11.982 -4.267 -0.059 1.00 1.09 H new ATOM 0 HG3 LYS A 6 11.363 -4.881 1.461 1.00 1.09 H new ATOM 0 HD2 LYS A 6 13.614 -5.764 0.762 1.00 1.55 H new ATOM 0 HD3 LYS A 6 12.423 -6.975 1.195 1.00 1.55 H new ATOM 0 HE2 LYS A 6 13.731 -7.667 -0.770 1.00 2.67 H new ATOM 0 HE3 LYS A 6 12.030 -7.510 -1.164 1.00 2.67 H new ATOM 0 HZ1 LYS A 6 13.416 -6.559 -2.867 1.00 4.25 H new ATOM 0 HZ2 LYS A 6 12.483 -5.346 -2.131 1.00 4.25 H new ATOM 0 HZ3 LYS A 6 14.130 -5.498 -1.750 1.00 4.25 H new ATOM 96 N LEU A 7 7.363 -4.328 -1.583 1.00 0.28 N ATOM 97 CA LEU A 7 6.754 -3.913 -2.841 1.00 0.28 C ATOM 98 C LEU A 7 6.525 -2.391 -2.862 1.00 0.29 C ATOM 99 O LEU A 7 6.127 -1.829 -1.842 1.00 0.30 O ATOM 100 CB LEU A 7 5.427 -4.652 -3.048 1.00 0.28 C ATOM 101 CG LEU A 7 5.610 -6.153 -3.334 1.00 0.38 C ATOM 102 CD1 LEU A 7 4.387 -6.981 -2.921 1.00 0.30 C ATOM 103 CD2 LEU A 7 5.826 -6.379 -4.833 1.00 0.65 C ATOM 0 H LEU A 7 6.781 -4.950 -1.022 1.00 0.28 H new ATOM 0 HA LEU A 7 7.434 -4.166 -3.655 1.00 0.28 H new ATOM 0 HB2 LEU A 7 4.808 -4.530 -2.159 1.00 0.28 H new ATOM 0 HB3 LEU A 7 4.888 -4.193 -3.877 1.00 0.28 H new ATOM 0 HG LEU A 7 6.473 -6.474 -2.751 1.00 0.38 H new ATOM 0 HD11 LEU A 7 4.567 -8.033 -3.144 1.00 0.30 H new ATOM 0 HD12 LEU A 7 4.211 -6.862 -1.852 1.00 0.30 H new ATOM 0 HD13 LEU A 7 3.512 -6.638 -3.473 1.00 0.30 H new ATOM 0 HD21 LEU A 7 5.955 -7.444 -5.026 1.00 0.65 H new ATOM 0 HD22 LEU A 7 4.960 -6.012 -5.385 1.00 0.65 H new ATOM 0 HD23 LEU A 7 6.717 -5.842 -5.157 1.00 0.65 H new ATOM 115 N PRO A 8 6.766 -1.716 -4.000 1.00 0.33 N ATOM 116 CA PRO A 8 6.711 -0.265 -4.118 1.00 0.35 C ATOM 117 C PRO A 8 5.276 0.256 -4.291 1.00 0.35 C ATOM 118 O PRO A 8 4.301 -0.474 -4.106 1.00 0.29 O ATOM 119 CB PRO A 8 7.594 0.044 -5.334 1.00 0.40 C ATOM 120 CG PRO A 8 7.327 -1.153 -6.244 1.00 0.43 C ATOM 121 CD PRO A 8 7.247 -2.305 -5.242 1.00 0.36 C ATOM 0 HA PRO A 8 7.062 0.234 -3.215 1.00 0.35 H new ATOM 0 HB2 PRO A 8 7.317 0.985 -5.809 1.00 0.40 H new ATOM 0 HB3 PRO A 8 8.647 0.121 -5.063 1.00 0.40 H new ATOM 0 HG2 PRO A 8 6.401 -1.038 -6.808 1.00 0.43 H new ATOM 0 HG3 PRO A 8 8.126 -1.299 -6.970 1.00 0.43 H new ATOM 0 HD2 PRO A 8 6.570 -3.083 -5.594 1.00 0.36 H new ATOM 0 HD3 PRO A 8 8.223 -2.771 -5.102 1.00 0.36 H new ATOM 129 N LEU A 9 5.160 1.543 -4.646 1.00 0.47 N ATOM 130 CA LEU A 9 3.891 2.244 -4.808 1.00 0.37 C ATOM 131 C LEU A 9 3.079 1.676 -5.973 1.00 0.42 C ATOM 132 O LEU A 9 3.107 2.183 -7.094 1.00 1.00 O ATOM 133 CB LEU A 9 4.142 3.744 -4.980 1.00 0.39 C ATOM 134 CG LEU A 9 2.836 4.544 -5.103 1.00 0.31 C ATOM 135 CD1 LEU A 9 1.845 4.262 -3.964 1.00 0.48 C ATOM 136 CD2 LEU A 9 3.179 6.039 -5.130 1.00 0.49 C ATOM 0 H LEU A 9 5.970 2.135 -4.832 1.00 0.47 H new ATOM 0 HA LEU A 9 3.297 2.093 -3.907 1.00 0.37 H new ATOM 0 HB2 LEU A 9 4.713 4.114 -4.129 1.00 0.39 H new ATOM 0 HB3 LEU A 9 4.751 3.909 -5.869 1.00 0.39 H new ATOM 0 HG LEU A 9 2.345 4.234 -6.025 1.00 0.31 H new ATOM 0 HD11 LEU A 9 0.944 4.858 -4.110 1.00 0.48 H new ATOM 0 HD12 LEU A 9 1.584 3.204 -3.963 1.00 0.48 H new ATOM 0 HD13 LEU A 9 2.303 4.524 -3.010 1.00 0.48 H new ATOM 0 HD21 LEU A 9 2.262 6.621 -5.217 1.00 0.49 H new ATOM 0 HD22 LEU A 9 3.695 6.311 -4.209 1.00 0.49 H new ATOM 0 HD23 LEU A 9 3.824 6.249 -5.983 1.00 0.49 H new ATOM 148 N ARG A 10 2.347 0.604 -5.701 1.00 0.39 N ATOM 149 CA ARG A 10 1.642 -0.143 -6.719 1.00 0.36 C ATOM 150 C ARG A 10 0.230 0.410 -6.890 1.00 0.30 C ATOM 151 O ARG A 10 -0.736 -0.153 -6.378 1.00 0.31 O ATOM 152 CB ARG A 10 1.675 -1.615 -6.306 1.00 0.44 C ATOM 153 CG ARG A 10 1.138 -2.593 -7.358 1.00 0.52 C ATOM 154 CD ARG A 10 2.004 -2.683 -8.625 1.00 0.78 C ATOM 155 NE ARG A 10 2.561 -4.033 -8.828 1.00 2.01 N ATOM 156 CZ ARG A 10 2.018 -5.010 -9.576 1.00 2.58 C ATOM 157 NH1 ARG A 10 0.768 -4.909 -10.039 1.00 3.26 N ATOM 158 NH2 ARG A 10 2.742 -6.097 -9.873 1.00 3.77 N ATOM 0 H ARG A 10 2.229 0.230 -4.759 1.00 0.39 H new ATOM 0 HA ARG A 10 2.114 -0.048 -7.697 1.00 0.36 H new ATOM 0 HB2 ARG A 10 2.703 -1.888 -6.069 1.00 0.44 H new ATOM 0 HB3 ARG A 10 1.095 -1.734 -5.391 1.00 0.44 H new ATOM 0 HG2 ARG A 10 1.060 -3.584 -6.912 1.00 0.52 H new ATOM 0 HG3 ARG A 10 0.130 -2.290 -7.640 1.00 0.52 H new ATOM 0 HD2 ARG A 10 1.405 -2.406 -9.492 1.00 0.78 H new ATOM 0 HD3 ARG A 10 2.819 -1.963 -8.557 1.00 0.78 H new ATOM 0 HE ARG A 10 3.440 -4.246 -8.357 1.00 2.01 H new ATOM 0 HH11 ARG A 10 0.211 -4.082 -9.826 1.00 3.26 H new ATOM 0 HH12 ARG A 10 0.372 -5.659 -10.605 1.00 3.26 H new ATOM 0 HH21 ARG A 10 3.700 -6.181 -9.532 1.00 3.77 H new ATOM 0 HH22 ARG A 10 2.336 -6.841 -10.440 1.00 3.77 H new ATOM 172 N ILE A 11 0.119 1.515 -7.631 1.00 0.35 N ATOM 173 CA ILE A 11 -1.167 2.142 -7.899 1.00 0.36 C ATOM 174 C ILE A 11 -2.068 1.195 -8.685 1.00 0.27 C ATOM 175 O ILE A 11 -3.240 1.037 -8.347 1.00 0.31 O ATOM 176 CB ILE A 11 -0.988 3.497 -8.600 1.00 0.47 C ATOM 177 CG1 ILE A 11 0.044 4.386 -7.896 1.00 0.78 C ATOM 178 CG2 ILE A 11 -2.341 4.224 -8.655 1.00 0.48 C ATOM 179 CD1 ILE A 11 -0.254 4.601 -6.427 1.00 1.65 C ATOM 0 H ILE A 11 0.913 1.993 -8.056 1.00 0.35 H new ATOM 0 HA ILE A 11 -1.661 2.346 -6.949 1.00 0.36 H new ATOM 0 HB ILE A 11 -0.618 3.302 -9.606 1.00 0.47 H new ATOM 0 HG12 ILE A 11 1.031 3.935 -7.997 1.00 0.78 H new ATOM 0 HG13 ILE A 11 0.082 5.353 -8.397 1.00 0.78 H new ATOM 0 HG21 ILE A 11 -2.217 5.186 -9.152 1.00 0.48 H new ATOM 0 HG22 ILE A 11 -3.057 3.618 -9.210 1.00 0.48 H new ATOM 0 HG23 ILE A 11 -2.710 4.384 -7.642 1.00 0.48 H new ATOM 0 HD11 ILE A 11 0.514 5.238 -5.989 1.00 1.65 H new ATOM 0 HD12 ILE A 11 -1.227 5.080 -6.319 1.00 1.65 H new ATOM 0 HD13 ILE A 11 -0.264 3.640 -5.913 1.00 1.65 H new ATOM 191 N GLY A 12 -1.511 0.547 -9.708 1.00 0.30 N ATOM 192 CA GLY A 12 -2.175 -0.498 -10.472 1.00 0.39 C ATOM 193 C GLY A 12 -2.877 0.064 -11.717 1.00 0.57 C ATOM 194 O GLY A 12 -3.361 1.194 -11.695 1.00 0.80 O ATOM 0 H GLY A 12 -0.564 0.742 -10.032 1.00 0.30 H new ATOM 0 HA2 GLY A 12 -1.444 -1.248 -10.774 1.00 0.39 H new ATOM 0 HA3 GLY A 12 -2.905 -1.002 -9.839 1.00 0.39 H new ATOM 198 N PRO A 13 -2.931 -0.700 -12.821 1.00 0.65 N ATOM 199 CA PRO A 13 -3.383 -0.248 -14.130 1.00 0.87 C ATOM 200 C PRO A 13 -4.912 -0.267 -14.235 1.00 1.16 C ATOM 201 O PRO A 13 -5.470 -0.748 -15.221 1.00 2.07 O ATOM 202 CB PRO A 13 -2.717 -1.218 -15.117 1.00 0.94 C ATOM 203 CG PRO A 13 -2.712 -2.528 -14.331 1.00 0.97 C ATOM 204 CD PRO A 13 -2.398 -2.039 -12.920 1.00 0.71 C ATOM 0 HA PRO A 13 -3.108 0.787 -14.333 1.00 0.87 H new ATOM 0 HB2 PRO A 13 -3.280 -1.303 -16.046 1.00 0.94 H new ATOM 0 HB3 PRO A 13 -1.709 -0.899 -15.383 1.00 0.94 H new ATOM 0 HG2 PRO A 13 -3.673 -3.040 -14.383 1.00 0.97 H new ATOM 0 HG3 PRO A 13 -1.959 -3.224 -14.700 1.00 0.97 H new ATOM 0 HD2 PRO A 13 -2.850 -2.692 -12.174 1.00 0.71 H new ATOM 0 HD3 PRO A 13 -1.323 -2.043 -12.738 1.00 0.71 H new ATOM 212 N CYS A 14 -5.597 0.283 -13.233 1.00 0.55 N ATOM 213 CA CYS A 14 -7.021 0.595 -13.311 1.00 0.59 C ATOM 214 C CYS A 14 -7.195 2.108 -13.452 1.00 0.58 C ATOM 215 O CYS A 14 -6.245 2.867 -13.286 1.00 0.84 O ATOM 216 CB CYS A 14 -7.754 0.057 -12.077 1.00 0.70 C ATOM 217 SG CYS A 14 -8.882 -1.312 -12.396 1.00 1.31 S ATOM 0 H CYS A 14 -5.174 0.526 -12.337 1.00 0.55 H new ATOM 0 HA CYS A 14 -7.458 0.111 -14.184 1.00 0.59 H new ATOM 0 HB2 CYS A 14 -7.013 -0.266 -11.345 1.00 0.70 H new ATOM 0 HB3 CYS A 14 -8.316 0.873 -11.623 1.00 0.70 H new ATOM 222 N LYS A 15 -8.427 2.546 -13.730 1.00 0.69 N ATOM 223 CA LYS A 15 -8.774 3.941 -13.992 1.00 0.92 C ATOM 224 C LYS A 15 -9.751 4.450 -12.927 1.00 0.83 C ATOM 225 O LYS A 15 -10.764 5.071 -13.237 1.00 1.16 O ATOM 226 CB LYS A 15 -9.311 4.070 -15.428 1.00 1.28 C ATOM 227 CG LYS A 15 -10.581 3.250 -15.711 1.00 2.87 C ATOM 228 CD LYS A 15 -11.022 3.460 -17.166 1.00 3.53 C ATOM 229 CE LYS A 15 -12.488 3.065 -17.391 1.00 5.23 C ATOM 230 NZ LYS A 15 -12.748 1.644 -17.079 1.00 6.63 N ATOM 0 H LYS A 15 -9.231 1.920 -13.780 1.00 0.69 H new ATOM 0 HA LYS A 15 -7.891 4.576 -13.922 1.00 0.92 H new ATOM 0 HB2 LYS A 15 -9.519 5.120 -15.631 1.00 1.28 H new ATOM 0 HB3 LYS A 15 -8.531 3.759 -16.123 1.00 1.28 H new ATOM 0 HG2 LYS A 15 -10.390 2.192 -15.528 1.00 2.87 H new ATOM 0 HG3 LYS A 15 -11.379 3.552 -15.032 1.00 2.87 H new ATOM 0 HD2 LYS A 15 -10.884 4.506 -17.438 1.00 3.53 H new ATOM 0 HD3 LYS A 15 -10.384 2.872 -17.826 1.00 3.53 H new ATOM 0 HE2 LYS A 15 -13.129 3.692 -16.771 1.00 5.23 H new ATOM 0 HE3 LYS A 15 -12.758 3.261 -18.429 1.00 5.23 H new ATOM 0 HZ1 LYS A 15 -13.744 1.421 -17.280 1.00 6.63 H new ATOM 0 HZ2 LYS A 15 -12.134 1.042 -17.664 1.00 6.63 H new ATOM 0 HZ3 LYS A 15 -12.550 1.467 -16.073 1.00 6.63 H new ATOM 244 N ARG A 16 -9.464 4.127 -11.667 1.00 0.53 N ATOM 245 CA ARG A 16 -10.279 4.434 -10.499 1.00 0.50 C ATOM 246 C ARG A 16 -9.378 5.044 -9.418 1.00 0.43 C ATOM 247 O ARG A 16 -8.174 5.176 -9.631 1.00 0.51 O ATOM 248 CB ARG A 16 -10.978 3.144 -10.043 1.00 0.69 C ATOM 249 CG ARG A 16 -12.199 2.824 -10.915 1.00 0.96 C ATOM 250 CD ARG A 16 -12.569 1.336 -10.840 1.00 1.77 C ATOM 251 NE ARG A 16 -12.897 0.905 -9.470 1.00 2.15 N ATOM 252 CZ ARG A 16 -12.964 -0.375 -9.062 1.00 3.45 C ATOM 253 NH1 ARG A 16 -12.682 -1.368 -9.913 1.00 4.27 N ATOM 254 NH2 ARG A 16 -13.321 -0.667 -7.807 1.00 4.54 N ATOM 0 H ARG A 16 -8.614 3.619 -11.424 1.00 0.53 H new ATOM 0 HA ARG A 16 -11.055 5.166 -10.723 1.00 0.50 H new ATOM 0 HB2 ARG A 16 -10.273 2.314 -10.084 1.00 0.69 H new ATOM 0 HB3 ARG A 16 -11.289 3.246 -9.003 1.00 0.69 H new ATOM 0 HG2 ARG A 16 -13.047 3.428 -10.591 1.00 0.96 H new ATOM 0 HG3 ARG A 16 -11.990 3.096 -11.950 1.00 0.96 H new ATOM 0 HD2 ARG A 16 -13.421 1.143 -11.492 1.00 1.77 H new ATOM 0 HD3 ARG A 16 -11.738 0.739 -11.216 1.00 1.77 H new ATOM 0 HE ARG A 16 -13.087 1.631 -8.779 1.00 2.15 H new ATOM 0 HH11 ARG A 16 -12.415 -1.156 -10.874 1.00 4.27 H new ATOM 0 HH12 ARG A 16 -12.734 -2.338 -9.601 1.00 4.27 H new ATOM 0 HH21 ARG A 16 -13.544 0.083 -7.153 1.00 4.54 H new ATOM 0 HH22 ARG A 16 -13.370 -1.640 -7.504 1.00 4.54 H new ATOM 268 N LYS A 17 -9.968 5.456 -8.291 1.00 0.41 N ATOM 269 CA LYS A 17 -9.306 6.207 -7.233 1.00 0.50 C ATOM 270 C LYS A 17 -9.895 5.752 -5.891 1.00 0.43 C ATOM 271 O LYS A 17 -10.961 6.227 -5.501 1.00 0.65 O ATOM 272 CB LYS A 17 -9.539 7.706 -7.503 1.00 0.71 C ATOM 273 CG LYS A 17 -8.953 8.626 -6.419 1.00 1.85 C ATOM 274 CD LYS A 17 -10.039 9.556 -5.860 1.00 2.80 C ATOM 275 CE LYS A 17 -9.539 10.570 -4.817 1.00 3.87 C ATOM 276 NZ LYS A 17 -8.798 9.966 -3.688 1.00 5.00 N ATOM 0 H LYS A 17 -10.950 5.267 -8.089 1.00 0.41 H new ATOM 0 HA LYS A 17 -8.230 6.032 -7.204 1.00 0.50 H new ATOM 0 HB2 LYS A 17 -9.098 7.966 -8.465 1.00 0.71 H new ATOM 0 HB3 LYS A 17 -10.610 7.890 -7.583 1.00 0.71 H new ATOM 0 HG2 LYS A 17 -8.530 8.026 -5.614 1.00 1.85 H new ATOM 0 HG3 LYS A 17 -8.139 9.218 -6.837 1.00 1.85 H new ATOM 0 HD2 LYS A 17 -10.494 10.100 -6.688 1.00 2.80 H new ATOM 0 HD3 LYS A 17 -10.823 8.948 -5.409 1.00 2.80 H new ATOM 0 HE2 LYS A 17 -8.894 11.296 -5.313 1.00 3.87 H new ATOM 0 HE3 LYS A 17 -10.394 11.120 -4.423 1.00 3.87 H new ATOM 0 HZ1 LYS A 17 -9.184 10.321 -2.790 1.00 5.00 H new ATOM 0 HZ2 LYS A 17 -8.896 8.931 -3.723 1.00 5.00 H new ATOM 0 HZ3 LYS A 17 -7.792 10.221 -3.757 1.00 5.00 H new ATOM 290 N ILE A 18 -9.228 4.818 -5.209 1.00 0.32 N ATOM 291 CA ILE A 18 -9.676 4.216 -3.958 1.00 0.30 C ATOM 292 C ILE A 18 -8.614 4.479 -2.885 1.00 0.29 C ATOM 293 O ILE A 18 -7.518 3.926 -2.988 1.00 0.34 O ATOM 294 CB ILE A 18 -9.907 2.706 -4.176 1.00 0.36 C ATOM 295 CG1 ILE A 18 -11.136 2.529 -5.083 1.00 0.37 C ATOM 296 CG2 ILE A 18 -10.117 1.962 -2.847 1.00 0.60 C ATOM 297 CD1 ILE A 18 -11.341 1.086 -5.538 1.00 0.56 C ATOM 0 H ILE A 18 -8.331 4.450 -5.526 1.00 0.32 H new ATOM 0 HA ILE A 18 -10.618 4.653 -3.627 1.00 0.30 H new ATOM 0 HB ILE A 18 -9.021 2.278 -4.645 1.00 0.36 H new ATOM 0 HG12 ILE A 18 -12.025 2.865 -4.550 1.00 0.37 H new ATOM 0 HG13 ILE A 18 -11.029 3.168 -5.959 1.00 0.37 H new ATOM 0 HG21 ILE A 18 -10.276 0.902 -3.045 1.00 0.60 H new ATOM 0 HG22 ILE A 18 -9.236 2.085 -2.218 1.00 0.60 H new ATOM 0 HG23 ILE A 18 -10.988 2.370 -2.335 1.00 0.60 H new ATOM 0 HD11 ILE A 18 -12.224 1.027 -6.175 1.00 0.56 H new ATOM 0 HD12 ILE A 18 -10.467 0.753 -6.098 1.00 0.56 H new ATOM 0 HD13 ILE A 18 -11.479 0.446 -4.667 1.00 0.56 H new ATOM 309 N PRO A 19 -8.908 5.273 -1.843 1.00 0.28 N ATOM 310 CA PRO A 19 -7.927 5.579 -0.818 1.00 0.30 C ATOM 311 C PRO A 19 -7.516 4.292 -0.094 1.00 0.31 C ATOM 312 O PRO A 19 -8.369 3.492 0.288 1.00 0.46 O ATOM 313 CB PRO A 19 -8.588 6.613 0.100 1.00 0.39 C ATOM 314 CG PRO A 19 -10.084 6.360 -0.082 1.00 0.40 C ATOM 315 CD PRO A 19 -10.191 5.888 -1.533 1.00 0.34 C ATOM 0 HA PRO A 19 -7.002 5.993 -1.220 1.00 0.30 H new ATOM 0 HB2 PRO A 19 -8.283 6.479 1.138 1.00 0.39 H new ATOM 0 HB3 PRO A 19 -8.317 7.630 -0.183 1.00 0.39 H new ATOM 0 HG2 PRO A 19 -10.451 5.606 0.614 1.00 0.40 H new ATOM 0 HG3 PRO A 19 -10.668 7.264 0.090 1.00 0.40 H new ATOM 0 HD2 PRO A 19 -11.006 5.175 -1.654 1.00 0.34 H new ATOM 0 HD3 PRO A 19 -10.397 6.723 -2.202 1.00 0.34 H new ATOM 323 N SER A 20 -6.206 4.076 0.058 1.00 0.24 N ATOM 324 CA SER A 20 -5.620 2.986 0.825 1.00 0.23 C ATOM 325 C SER A 20 -4.378 3.533 1.535 1.00 0.16 C ATOM 326 O SER A 20 -4.032 4.703 1.383 1.00 0.17 O ATOM 327 CB SER A 20 -5.239 1.812 -0.098 1.00 0.33 C ATOM 328 OG SER A 20 -6.333 1.363 -0.878 1.00 0.42 O ATOM 0 H SER A 20 -5.503 4.681 -0.368 1.00 0.24 H new ATOM 0 HA SER A 20 -6.339 2.608 1.552 1.00 0.23 H new ATOM 0 HB2 SER A 20 -4.428 2.120 -0.758 1.00 0.33 H new ATOM 0 HB3 SER A 20 -4.863 0.986 0.505 1.00 0.33 H new ATOM 0 HG SER A 20 -6.156 0.454 -1.197 1.00 0.42 H new ATOM 334 N PHE A 21 -3.687 2.669 2.274 1.00 0.20 N ATOM 335 CA PHE A 21 -2.373 2.907 2.838 1.00 0.18 C ATOM 336 C PHE A 21 -1.468 1.795 2.330 1.00 0.21 C ATOM 337 O PHE A 21 -1.948 0.682 2.109 1.00 0.25 O ATOM 338 CB PHE A 21 -2.431 2.888 4.371 1.00 0.19 C ATOM 339 CG PHE A 21 -3.271 3.996 4.970 1.00 0.17 C ATOM 340 CD1 PHE A 21 -4.673 3.876 4.985 1.00 0.24 C ATOM 341 CD2 PHE A 21 -2.668 5.176 5.444 1.00 0.20 C ATOM 342 CE1 PHE A 21 -5.466 4.905 5.518 1.00 0.33 C ATOM 343 CE2 PHE A 21 -3.462 6.213 5.963 1.00 0.28 C ATOM 344 CZ PHE A 21 -4.856 6.066 6.023 1.00 0.35 C ATOM 0 H PHE A 21 -4.050 1.744 2.503 1.00 0.20 H new ATOM 0 HA PHE A 21 -1.996 3.886 2.540 1.00 0.18 H new ATOM 0 HB2 PHE A 21 -2.829 1.927 4.697 1.00 0.19 H new ATOM 0 HB3 PHE A 21 -1.417 2.962 4.764 1.00 0.19 H new ATOM 0 HD1 PHE A 21 -5.141 2.989 4.585 1.00 0.24 H new ATOM 0 HD2 PHE A 21 -1.594 5.285 5.409 1.00 0.20 H new ATOM 0 HE1 PHE A 21 -6.541 4.805 5.540 1.00 0.33 H new ATOM 0 HE2 PHE A 21 -2.999 7.123 6.316 1.00 0.28 H new ATOM 0 HZ PHE A 21 -5.462 6.847 6.458 1.00 0.35 H new ATOM 354 N TYR A 22 -0.180 2.083 2.147 1.00 0.22 N ATOM 355 CA TYR A 22 0.832 1.101 1.814 1.00 0.23 C ATOM 356 C TYR A 22 2.102 1.443 2.571 1.00 0.22 C ATOM 357 O TYR A 22 2.197 2.539 3.122 1.00 0.24 O ATOM 358 CB TYR A 22 1.106 1.106 0.312 1.00 0.26 C ATOM 359 CG TYR A 22 2.138 2.087 -0.195 1.00 0.33 C ATOM 360 CD1 TYR A 22 1.964 3.470 -0.010 1.00 0.51 C ATOM 361 CD2 TYR A 22 3.309 1.595 -0.808 1.00 0.37 C ATOM 362 CE1 TYR A 22 2.946 4.361 -0.471 1.00 0.65 C ATOM 363 CE2 TYR A 22 4.261 2.490 -1.313 1.00 0.52 C ATOM 364 CZ TYR A 22 4.055 3.870 -1.180 1.00 0.61 C ATOM 365 OH TYR A 22 4.935 4.740 -1.746 1.00 0.79 O ATOM 0 H TYR A 22 0.190 3.030 2.230 1.00 0.22 H new ATOM 0 HA TYR A 22 0.483 0.107 2.094 1.00 0.23 H new ATOM 0 HB2 TYR A 22 1.421 0.104 0.022 1.00 0.26 H new ATOM 0 HB3 TYR A 22 0.166 1.307 -0.203 1.00 0.26 H new ATOM 0 HD1 TYR A 22 1.080 3.845 0.484 1.00 0.51 H new ATOM 0 HD2 TYR A 22 3.471 0.530 -0.888 1.00 0.37 H new ATOM 0 HE1 TYR A 22 2.849 5.420 -0.281 1.00 0.65 H new ATOM 0 HE2 TYR A 22 5.149 2.119 -1.802 1.00 0.52 H new ATOM 0 HH TYR A 22 5.756 4.263 -1.989 1.00 0.79 H new ATOM 375 N TYR A 23 3.082 0.541 2.559 1.00 0.23 N ATOM 376 CA TYR A 23 4.366 0.794 3.189 1.00 0.23 C ATOM 377 C TYR A 23 5.381 1.160 2.115 1.00 0.25 C ATOM 378 O TYR A 23 5.796 0.294 1.346 1.00 0.30 O ATOM 379 CB TYR A 23 4.779 -0.430 4.001 1.00 0.24 C ATOM 380 CG TYR A 23 6.040 -0.233 4.814 1.00 0.27 C ATOM 381 CD1 TYR A 23 7.282 -0.549 4.226 1.00 0.31 C ATOM 382 CD2 TYR A 23 6.002 0.114 6.175 1.00 0.46 C ATOM 383 CE1 TYR A 23 8.442 -0.617 5.016 1.00 0.46 C ATOM 384 CE2 TYR A 23 7.180 0.137 6.941 1.00 0.55 C ATOM 385 CZ TYR A 23 8.391 -0.285 6.374 1.00 0.54 C ATOM 386 OH TYR A 23 9.545 -0.253 7.099 1.00 0.75 O ATOM 0 H TYR A 23 3.005 -0.375 2.116 1.00 0.23 H new ATOM 0 HA TYR A 23 4.305 1.634 3.881 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.964 -0.699 4.673 1.00 0.24 H new ATOM 0 HB3 TYR A 23 4.924 -1.271 3.323 1.00 0.24 H new ATOM 0 HD1 TYR A 23 7.342 -0.739 3.165 1.00 0.31 H new ATOM 0 HD2 TYR A 23 5.059 0.365 6.637 1.00 0.46 H new ATOM 0 HE1 TYR A 23 9.377 -0.927 4.573 1.00 0.46 H new ATOM 0 HE2 TYR A 23 7.153 0.479 7.965 1.00 0.55 H new ATOM 0 HH TYR A 23 9.563 0.558 7.649 1.00 0.75 H new ATOM 396 N LYS A 24 5.819 2.420 2.054 1.00 0.26 N ATOM 397 CA LYS A 24 6.876 2.766 1.120 1.00 0.29 C ATOM 398 C LYS A 24 8.184 2.211 1.674 1.00 0.25 C ATOM 399 O LYS A 24 8.825 2.868 2.489 1.00 0.31 O ATOM 400 CB LYS A 24 6.934 4.286 0.906 1.00 0.38 C ATOM 401 CG LYS A 24 8.031 4.694 -0.090 1.00 0.55 C ATOM 402 CD LYS A 24 8.157 6.216 -0.267 1.00 1.33 C ATOM 403 CE LYS A 24 7.138 6.797 -1.260 1.00 1.55 C ATOM 404 NZ LYS A 24 7.439 8.201 -1.612 1.00 2.13 N ATOM 0 H LYS A 24 5.468 3.190 2.623 1.00 0.26 H new ATOM 0 HA LYS A 24 6.687 2.328 0.140 1.00 0.29 H new ATOM 0 HB2 LYS A 24 5.968 4.636 0.543 1.00 0.38 H new ATOM 0 HB3 LYS A 24 7.113 4.779 1.862 1.00 0.38 H new ATOM 0 HG2 LYS A 24 8.987 4.294 0.249 1.00 0.55 H new ATOM 0 HG3 LYS A 24 7.821 4.239 -1.058 1.00 0.55 H new ATOM 0 HD2 LYS A 24 8.027 6.700 0.701 1.00 1.33 H new ATOM 0 HD3 LYS A 24 9.164 6.453 -0.610 1.00 1.33 H new ATOM 0 HE2 LYS A 24 7.130 6.191 -2.166 1.00 1.55 H new ATOM 0 HE3 LYS A 24 6.139 6.739 -0.828 1.00 1.55 H new ATOM 0 HZ1 LYS A 24 6.726 8.551 -2.284 1.00 2.13 H new ATOM 0 HZ2 LYS A 24 7.421 8.786 -0.752 1.00 2.13 H new ATOM 0 HZ3 LYS A 24 8.382 8.255 -2.048 1.00 2.13 H new ATOM 418 N TRP A 25 8.619 1.035 1.213 1.00 0.29 N ATOM 419 CA TRP A 25 9.890 0.450 1.632 1.00 0.29 C ATOM 420 C TRP A 25 11.049 1.437 1.448 1.00 0.32 C ATOM 421 O TRP A 25 11.966 1.484 2.263 1.00 0.36 O ATOM 422 CB TRP A 25 10.151 -0.871 0.901 1.00 0.41 C ATOM 423 CG TRP A 25 11.354 -1.621 1.397 1.00 0.47 C ATOM 424 CD1 TRP A 25 12.591 -1.564 0.857 1.00 0.57 C ATOM 425 CD2 TRP A 25 11.467 -2.521 2.542 1.00 0.52 C ATOM 426 NE1 TRP A 25 13.470 -2.302 1.620 1.00 0.64 N ATOM 427 CE2 TRP A 25 12.831 -2.919 2.673 1.00 0.62 C ATOM 428 CE3 TRP A 25 10.551 -3.089 3.452 1.00 0.56 C ATOM 429 CZ2 TRP A 25 13.270 -3.789 3.682 1.00 0.74 C ATOM 430 CZ3 TRP A 25 10.975 -3.972 4.462 1.00 0.72 C ATOM 431 CH2 TRP A 25 12.333 -4.317 4.584 1.00 0.80 C ATOM 0 H TRP A 25 8.101 0.467 0.543 1.00 0.29 H new ATOM 0 HA TRP A 25 9.823 0.231 2.698 1.00 0.29 H new ATOM 0 HB2 TRP A 25 9.273 -1.508 1.001 1.00 0.41 H new ATOM 0 HB3 TRP A 25 10.277 -0.666 -0.162 1.00 0.41 H new ATOM 0 HD1 TRP A 25 12.852 -1.021 -0.039 1.00 0.57 H new ATOM 0 HE1 TRP A 25 14.469 -2.381 1.429 1.00 0.64 H new ATOM 0 HE3 TRP A 25 9.503 -2.841 3.372 1.00 0.56 H new ATOM 0 HZ2 TRP A 25 14.315 -4.049 3.764 1.00 0.74 H new ATOM 0 HZ3 TRP A 25 10.252 -4.388 5.149 1.00 0.72 H new ATOM 0 HH2 TRP A 25 12.654 -4.986 5.369 1.00 0.80 H new ATOM 442 N LYS A 26 10.979 2.257 0.396 1.00 0.40 N ATOM 443 CA LYS A 26 11.973 3.276 0.074 1.00 0.47 C ATOM 444 C LYS A 26 12.069 4.366 1.166 1.00 0.50 C ATOM 445 O LYS A 26 13.061 5.094 1.216 1.00 0.72 O ATOM 446 CB LYS A 26 11.638 3.850 -1.318 1.00 0.55 C ATOM 447 CG LYS A 26 12.839 4.142 -2.235 1.00 0.69 C ATOM 448 CD LYS A 26 13.641 5.392 -1.840 1.00 2.26 C ATOM 449 CE LYS A 26 14.911 5.060 -1.037 1.00 3.99 C ATOM 450 NZ LYS A 26 15.183 6.076 -0.003 1.00 5.57 N ATOM 0 H LYS A 26 10.208 2.227 -0.271 1.00 0.40 H new ATOM 0 HA LYS A 26 12.965 2.826 0.045 1.00 0.47 H new ATOM 0 HB2 LYS A 26 10.978 3.149 -1.829 1.00 0.55 H new ATOM 0 HB3 LYS A 26 11.077 4.774 -1.182 1.00 0.55 H new ATOM 0 HG2 LYS A 26 13.505 3.279 -2.229 1.00 0.69 H new ATOM 0 HG3 LYS A 26 12.481 4.261 -3.258 1.00 0.69 H new ATOM 0 HD2 LYS A 26 13.920 5.938 -2.741 1.00 2.26 H new ATOM 0 HD3 LYS A 26 13.006 6.053 -1.250 1.00 2.26 H new ATOM 0 HE2 LYS A 26 14.799 4.083 -0.567 1.00 3.99 H new ATOM 0 HE3 LYS A 26 15.763 4.993 -1.714 1.00 3.99 H new ATOM 0 HZ1 LYS A 26 16.140 5.936 0.378 1.00 5.57 H new ATOM 0 HZ2 LYS A 26 15.113 7.025 -0.422 1.00 5.57 H new ATOM 0 HZ3 LYS A 26 14.488 5.984 0.765 1.00 5.57 H new ATOM 464 N ALA A 27 11.051 4.503 2.024 1.00 0.40 N ATOM 465 CA ALA A 27 11.036 5.398 3.183 1.00 0.42 C ATOM 466 C ALA A 27 11.025 4.613 4.503 1.00 0.43 C ATOM 467 O ALA A 27 11.385 5.152 5.544 1.00 0.67 O ATOM 468 CB ALA A 27 9.809 6.309 3.103 1.00 0.43 C ATOM 0 H ALA A 27 10.185 3.974 1.925 1.00 0.40 H new ATOM 0 HA ALA A 27 11.946 5.998 3.165 1.00 0.42 H new ATOM 0 HB1 ALA A 27 9.795 6.977 3.964 1.00 0.43 H new ATOM 0 HB2 ALA A 27 9.853 6.899 2.187 1.00 0.43 H new ATOM 0 HB3 ALA A 27 8.904 5.701 3.100 1.00 0.43 H new ATOM 474 N LYS A 28 10.595 3.351 4.454 1.00 0.33 N ATOM 475 CA LYS A 28 10.403 2.445 5.571 1.00 0.34 C ATOM 476 C LYS A 28 9.268 2.888 6.500 1.00 0.35 C ATOM 477 O LYS A 28 9.353 2.684 7.710 1.00 0.60 O ATOM 478 CB LYS A 28 11.727 2.141 6.290 1.00 0.45 C ATOM 479 CG LYS A 28 12.704 1.483 5.308 1.00 0.72 C ATOM 480 CD LYS A 28 13.935 0.918 6.035 1.00 1.15 C ATOM 481 CE LYS A 28 14.219 -0.528 5.607 1.00 2.25 C ATOM 482 NZ LYS A 28 13.176 -1.462 6.088 1.00 4.02 N ATOM 0 H LYS A 28 10.357 2.911 3.565 1.00 0.33 H new ATOM 0 HA LYS A 28 10.066 1.491 5.165 1.00 0.34 H new ATOM 0 HB2 LYS A 28 12.157 3.061 6.686 1.00 0.45 H new ATOM 0 HB3 LYS A 28 11.549 1.481 7.139 1.00 0.45 H new ATOM 0 HG2 LYS A 28 12.197 0.681 4.771 1.00 0.72 H new ATOM 0 HG3 LYS A 28 13.022 2.214 4.565 1.00 0.72 H new ATOM 0 HD2 LYS A 28 14.804 1.540 5.821 1.00 1.15 H new ATOM 0 HD3 LYS A 28 13.773 0.956 7.112 1.00 1.15 H new ATOM 0 HE2 LYS A 28 14.279 -0.580 4.520 1.00 2.25 H new ATOM 0 HE3 LYS A 28 15.190 -0.837 5.995 1.00 2.25 H new ATOM 0 HZ1 LYS A 28 13.075 -2.247 5.413 1.00 4.02 H new ATOM 0 HZ2 LYS A 28 13.449 -1.838 7.018 1.00 4.02 H new ATOM 0 HZ3 LYS A 28 12.270 -0.958 6.171 1.00 4.02 H new ATOM 496 N GLN A 29 8.174 3.414 5.933 1.00 0.28 N ATOM 497 CA GLN A 29 7.015 3.848 6.706 1.00 0.28 C ATOM 498 C GLN A 29 5.711 3.648 5.923 1.00 0.22 C ATOM 499 O GLN A 29 5.715 3.620 4.689 1.00 0.27 O ATOM 500 CB GLN A 29 7.233 5.301 7.154 1.00 0.34 C ATOM 501 CG GLN A 29 6.135 5.791 8.109 1.00 1.93 C ATOM 502 CD GLN A 29 6.554 7.045 8.870 1.00 1.89 C ATOM 503 OE1 GLN A 29 6.532 7.065 10.095 1.00 2.64 O ATOM 504 NE2 GLN A 29 6.942 8.098 8.158 1.00 1.52 N ATOM 0 H GLN A 29 8.073 3.548 4.927 1.00 0.28 H new ATOM 0 HA GLN A 29 6.912 3.230 7.598 1.00 0.28 H new ATOM 0 HB2 GLN A 29 8.202 5.385 7.646 1.00 0.34 H new ATOM 0 HB3 GLN A 29 7.263 5.948 6.277 1.00 0.34 H new ATOM 0 HG2 GLN A 29 5.228 5.998 7.542 1.00 1.93 H new ATOM 0 HG3 GLN A 29 5.893 5.000 8.819 1.00 1.93 H new ATOM 0 HE21 GLN A 29 6.949 8.050 7.139 1.00 1.52 H new ATOM 0 HE22 GLN A 29 7.233 8.954 8.630 1.00 1.52 H new ATOM 513 N CYS A 30 4.604 3.492 6.663 1.00 0.22 N ATOM 514 CA CYS A 30 3.246 3.377 6.137 1.00 0.21 C ATOM 515 C CYS A 30 2.704 4.755 5.800 1.00 0.28 C ATOM 516 O CYS A 30 2.849 5.673 6.603 1.00 0.35 O ATOM 517 CB CYS A 30 2.325 2.716 7.155 1.00 0.30 C ATOM 518 SG CYS A 30 2.637 0.963 7.407 1.00 0.46 S ATOM 0 H CYS A 30 4.636 3.441 7.681 1.00 0.22 H new ATOM 0 HA CYS A 30 3.281 2.761 5.238 1.00 0.21 H new ATOM 0 HB2 CYS A 30 2.428 3.232 8.109 1.00 0.30 H new ATOM 0 HB3 CYS A 30 1.292 2.846 6.832 1.00 0.30 H new ATOM 523 N LEU A 31 2.091 4.902 4.625 1.00 0.28 N ATOM 524 CA LEU A 31 1.675 6.186 4.085 1.00 0.33 C ATOM 525 C LEU A 31 0.330 5.994 3.387 1.00 0.30 C ATOM 526 O LEU A 31 0.102 4.914 2.834 1.00 0.29 O ATOM 527 CB LEU A 31 2.718 6.694 3.067 1.00 0.39 C ATOM 528 CG LEU A 31 4.170 6.762 3.576 1.00 0.41 C ATOM 529 CD1 LEU A 31 5.140 6.915 2.400 1.00 0.52 C ATOM 530 CD2 LEU A 31 4.400 7.895 4.573 1.00 0.38 C ATOM 0 H LEU A 31 1.868 4.115 4.015 1.00 0.28 H new ATOM 0 HA LEU A 31 1.587 6.918 4.888 1.00 0.33 H new ATOM 0 HB2 LEU A 31 2.689 6.046 2.191 1.00 0.39 H new ATOM 0 HB3 LEU A 31 2.421 7.689 2.737 1.00 0.39 H new ATOM 0 HG LEU A 31 4.357 5.824 4.099 1.00 0.41 H new ATOM 0 HD11 LEU A 31 6.162 6.962 2.775 1.00 0.52 H new ATOM 0 HD12 LEU A 31 5.038 6.061 1.731 1.00 0.52 H new ATOM 0 HD13 LEU A 31 4.911 7.832 1.856 1.00 0.52 H new ATOM 0 HD21 LEU A 31 5.441 7.891 4.895 1.00 0.38 H new ATOM 0 HD22 LEU A 31 4.171 8.849 4.099 1.00 0.38 H new ATOM 0 HD23 LEU A 31 3.752 7.755 5.438 1.00 0.38 H new ATOM 542 N PRO A 32 -0.553 7.006 3.413 1.00 0.33 N ATOM 543 CA PRO A 32 -1.784 7.002 2.643 1.00 0.31 C ATOM 544 C PRO A 32 -1.450 7.119 1.157 1.00 0.34 C ATOM 545 O PRO A 32 -0.402 7.659 0.804 1.00 0.43 O ATOM 546 CB PRO A 32 -2.561 8.237 3.103 1.00 0.32 C ATOM 547 CG PRO A 32 -1.458 9.211 3.518 1.00 0.37 C ATOM 548 CD PRO A 32 -0.361 8.295 4.063 1.00 0.35 C ATOM 0 HA PRO A 32 -2.360 6.088 2.789 1.00 0.31 H new ATOM 0 HB2 PRO A 32 -3.178 8.645 2.303 1.00 0.32 H new ATOM 0 HB3 PRO A 32 -3.228 8.007 3.934 1.00 0.32 H new ATOM 0 HG2 PRO A 32 -1.105 9.802 2.673 1.00 0.37 H new ATOM 0 HG3 PRO A 32 -1.807 9.914 4.274 1.00 0.37 H new ATOM 0 HD2 PRO A 32 0.628 8.698 3.845 1.00 0.35 H new ATOM 0 HD3 PRO A 32 -0.435 8.200 5.146 1.00 0.35 H new ATOM 556 N PHE A 33 -2.353 6.661 0.289 1.00 0.30 N ATOM 557 CA PHE A 33 -2.304 6.928 -1.140 1.00 0.35 C ATOM 558 C PHE A 33 -3.651 6.532 -1.758 1.00 0.31 C ATOM 559 O PHE A 33 -4.547 6.116 -1.022 1.00 0.30 O ATOM 560 CB PHE A 33 -1.115 6.199 -1.781 1.00 0.47 C ATOM 561 CG PHE A 33 -1.372 4.752 -2.135 1.00 0.42 C ATOM 562 CD1 PHE A 33 -1.525 3.764 -1.148 1.00 0.37 C ATOM 563 CD2 PHE A 33 -1.538 4.415 -3.484 1.00 0.64 C ATOM 564 CE1 PHE A 33 -1.762 2.431 -1.531 1.00 0.52 C ATOM 565 CE2 PHE A 33 -1.746 3.085 -3.865 1.00 0.75 C ATOM 566 CZ PHE A 33 -1.808 2.085 -2.895 1.00 0.70 C ATOM 0 H PHE A 33 -3.148 6.086 0.568 1.00 0.30 H new ATOM 0 HA PHE A 33 -2.145 7.990 -1.328 1.00 0.35 H new ATOM 0 HB2 PHE A 33 -0.825 6.733 -2.686 1.00 0.47 H new ATOM 0 HB3 PHE A 33 -0.267 6.246 -1.097 1.00 0.47 H new ATOM 0 HD1 PHE A 33 -1.461 4.026 -0.102 1.00 0.37 H new ATOM 0 HD2 PHE A 33 -1.505 5.189 -4.237 1.00 0.64 H new ATOM 0 HE1 PHE A 33 -1.909 1.672 -0.777 1.00 0.52 H new ATOM 0 HE2 PHE A 33 -1.858 2.833 -4.909 1.00 0.75 H new ATOM 0 HZ PHE A 33 -1.891 1.049 -3.189 1.00 0.70 H new ATOM 576 N ASP A 34 -3.808 6.634 -3.085 1.00 0.34 N ATOM 577 CA ASP A 34 -4.985 6.158 -3.787 1.00 0.35 C ATOM 578 C ASP A 34 -4.561 4.972 -4.639 1.00 0.38 C ATOM 579 O ASP A 34 -3.766 5.126 -5.563 1.00 0.42 O ATOM 580 CB ASP A 34 -5.566 7.261 -4.671 1.00 0.41 C ATOM 581 CG ASP A 34 -6.512 8.178 -3.920 1.00 0.67 C ATOM 582 OD1 ASP A 34 -7.584 7.711 -3.470 1.00 1.49 O ATOM 583 OD2 ASP A 34 -6.270 9.405 -3.912 1.00 1.93 O ATOM 0 H ASP A 34 -3.109 7.055 -3.698 1.00 0.34 H new ATOM 0 HA ASP A 34 -5.757 5.865 -3.075 1.00 0.35 H new ATOM 0 HB2 ASP A 34 -4.751 7.851 -5.090 1.00 0.41 H new ATOM 0 HB3 ASP A 34 -6.095 6.808 -5.509 1.00 0.41 H new ATOM 588 N TYR A 35 -5.098 3.796 -4.333 1.00 0.41 N ATOM 589 CA TYR A 35 -4.997 2.629 -5.183 1.00 0.37 C ATOM 590 C TYR A 35 -5.983 2.795 -6.331 1.00 0.39 C ATOM 591 O TYR A 35 -6.992 3.483 -6.189 1.00 0.46 O ATOM 592 CB TYR A 35 -5.312 1.399 -4.331 1.00 0.35 C ATOM 593 CG TYR A 35 -5.448 0.100 -5.098 1.00 0.22 C ATOM 594 CD1 TYR A 35 -4.400 -0.354 -5.916 1.00 0.25 C ATOM 595 CD2 TYR A 35 -6.602 -0.690 -4.945 1.00 0.32 C ATOM 596 CE1 TYR A 35 -4.575 -1.509 -6.692 1.00 0.32 C ATOM 597 CE2 TYR A 35 -6.665 -1.957 -5.547 1.00 0.42 C ATOM 598 CZ TYR A 35 -5.673 -2.351 -6.457 1.00 0.41 C ATOM 599 OH TYR A 35 -5.797 -3.543 -7.112 1.00 0.68 O ATOM 0 H TYR A 35 -5.622 3.631 -3.474 1.00 0.41 H new ATOM 0 HA TYR A 35 -3.999 2.509 -5.605 1.00 0.37 H new ATOM 0 HB2 TYR A 35 -4.525 1.282 -3.586 1.00 0.35 H new ATOM 0 HB3 TYR A 35 -6.240 1.581 -3.788 1.00 0.35 H new ATOM 0 HD1 TYR A 35 -3.464 0.184 -5.947 1.00 0.25 H new ATOM 0 HD2 TYR A 35 -7.437 -0.323 -4.366 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -3.866 -1.750 -7.470 1.00 0.32 H new ATOM 0 HE2 TYR A 35 -7.477 -2.628 -5.309 1.00 0.42 H new ATOM 0 HH TYR A 35 -6.743 -3.793 -7.159 1.00 0.68 H new ATOM 609 N SER A 36 -5.706 2.173 -7.475 1.00 0.39 N ATOM 610 CA SER A 36 -6.603 2.271 -8.606 1.00 0.56 C ATOM 611 C SER A 36 -7.854 1.435 -8.320 1.00 0.70 C ATOM 612 O SER A 36 -8.950 1.959 -8.130 1.00 1.12 O ATOM 613 CB SER A 36 -5.860 1.834 -9.871 1.00 0.49 C ATOM 614 OG SER A 36 -5.456 0.481 -9.763 1.00 0.43 O ATOM 0 H SER A 36 -4.875 1.604 -7.635 1.00 0.39 H new ATOM 0 HA SER A 36 -6.932 3.297 -8.768 1.00 0.56 H new ATOM 0 HB2 SER A 36 -6.505 1.959 -10.741 1.00 0.49 H new ATOM 0 HB3 SER A 36 -4.988 2.469 -10.026 1.00 0.49 H new ATOM 0 HG SER A 36 -4.553 0.438 -9.385 1.00 0.43 H new ATOM 620 N GLY A 37 -7.674 0.116 -8.288 1.00 0.64 N ATOM 621 CA GLY A 37 -8.725 -0.861 -8.066 1.00 0.79 C ATOM 622 C GLY A 37 -8.243 -2.261 -8.431 1.00 0.75 C ATOM 623 O GLY A 37 -8.502 -3.221 -7.707 1.00 1.14 O ATOM 0 H GLY A 37 -6.758 -0.312 -8.421 1.00 0.64 H new ATOM 0 HA2 GLY A 37 -9.035 -0.838 -7.021 1.00 0.79 H new ATOM 0 HA3 GLY A 37 -9.600 -0.604 -8.664 1.00 0.79 H new ATOM 627 N CYS A 38 -7.498 -2.379 -9.533 1.00 0.59 N ATOM 628 CA CYS A 38 -7.007 -3.639 -10.070 1.00 0.71 C ATOM 629 C CYS A 38 -5.495 -3.581 -10.279 1.00 0.58 C ATOM 630 O CYS A 38 -4.920 -2.514 -10.482 1.00 1.07 O ATOM 631 CB CYS A 38 -7.749 -4.026 -11.354 1.00 1.24 C ATOM 632 SG CYS A 38 -7.634 -2.936 -12.802 1.00 1.06 S ATOM 0 H CYS A 38 -7.214 -1.572 -10.089 1.00 0.59 H new ATOM 0 HA CYS A 38 -7.210 -4.423 -9.341 1.00 0.71 H new ATOM 0 HB2 CYS A 38 -7.393 -5.011 -11.655 1.00 1.24 H new ATOM 0 HB3 CYS A 38 -8.805 -4.131 -11.105 1.00 1.24 H new ATOM 637 N GLY A 39 -4.854 -4.750 -10.182 1.00 0.72 N ATOM 638 CA GLY A 39 -3.414 -4.924 -10.299 1.00 0.71 C ATOM 639 C GLY A 39 -2.626 -4.194 -9.210 1.00 0.77 C ATOM 640 O GLY A 39 -1.521 -3.704 -9.459 1.00 1.44 O ATOM 0 H GLY A 39 -5.346 -5.628 -10.014 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -3.179 -5.988 -10.257 1.00 0.71 H new ATOM 0 HA3 GLY A 39 -3.090 -4.564 -11.275 1.00 0.71 H new ATOM 644 N GLY A 40 -3.162 -4.179 -7.987 1.00 0.69 N ATOM 645 CA GLY A 40 -2.410 -3.829 -6.793 1.00 0.60 C ATOM 646 C GLY A 40 -1.437 -4.944 -6.423 1.00 0.61 C ATOM 647 O GLY A 40 -0.982 -5.709 -7.273 1.00 0.95 O ATOM 0 H GLY A 40 -4.138 -4.412 -7.803 1.00 0.69 H new ATOM 0 HA2 GLY A 40 -1.862 -2.902 -6.961 1.00 0.60 H new ATOM 0 HA3 GLY A 40 -3.096 -3.648 -5.965 1.00 0.60 H new ATOM 651 N ASN A 41 -1.120 -5.032 -5.133 1.00 0.63 N ATOM 652 CA ASN A 41 -0.285 -6.066 -4.554 1.00 0.54 C ATOM 653 C ASN A 41 -0.727 -6.303 -3.109 1.00 0.51 C ATOM 654 O ASN A 41 -1.776 -5.809 -2.694 1.00 0.63 O ATOM 655 CB ASN A 41 1.175 -5.611 -4.635 1.00 0.48 C ATOM 656 CG ASN A 41 1.432 -4.314 -3.866 1.00 0.44 C ATOM 657 OD1 ASN A 41 0.687 -3.933 -2.974 1.00 0.46 O ATOM 658 ND2 ASN A 41 2.490 -3.611 -4.222 1.00 0.46 N ATOM 0 H ASN A 41 -1.453 -4.358 -4.443 1.00 0.63 H new ATOM 0 HA ASN A 41 -0.382 -7.007 -5.096 1.00 0.54 H new ATOM 0 HB2 ASN A 41 1.819 -6.397 -4.240 1.00 0.48 H new ATOM 0 HB3 ASN A 41 1.450 -5.470 -5.680 1.00 0.48 H new ATOM 0 HD21 ASN A 41 2.700 -2.731 -3.751 1.00 0.46 H new ATOM 0 HD22 ASN A 41 3.098 -3.947 -4.969 1.00 0.46 H new ATOM 665 N ALA A 42 0.095 -7.028 -2.346 1.00 0.39 N ATOM 666 CA ALA A 42 -0.166 -7.315 -0.941 1.00 0.42 C ATOM 667 C ALA A 42 0.127 -6.104 -0.045 1.00 0.35 C ATOM 668 O ALA A 42 -0.399 -6.015 1.061 1.00 0.49 O ATOM 669 CB ALA A 42 0.670 -8.528 -0.523 1.00 0.52 C ATOM 0 H ALA A 42 0.965 -7.433 -2.692 1.00 0.39 H new ATOM 0 HA ALA A 42 -1.225 -7.539 -0.817 1.00 0.42 H new ATOM 0 HB1 ALA A 42 0.484 -8.754 0.527 1.00 0.52 H new ATOM 0 HB2 ALA A 42 0.394 -9.388 -1.133 1.00 0.52 H new ATOM 0 HB3 ALA A 42 1.728 -8.307 -0.665 1.00 0.52 H new ATOM 675 N ASN A 43 0.973 -5.171 -0.494 1.00 0.39 N ATOM 676 CA ASN A 43 1.352 -3.999 0.286 1.00 0.38 C ATOM 677 C ASN A 43 0.251 -2.949 0.166 1.00 0.42 C ATOM 678 O ASN A 43 0.454 -1.894 -0.427 1.00 0.56 O ATOM 679 CB ASN A 43 2.699 -3.449 -0.209 1.00 0.42 C ATOM 680 CG ASN A 43 3.333 -2.465 0.762 1.00 0.35 C ATOM 681 OD1 ASN A 43 2.790 -2.171 1.823 1.00 0.37 O ATOM 682 ND2 ASN A 43 4.487 -1.922 0.395 1.00 0.33 N ATOM 0 H ASN A 43 1.413 -5.212 -1.413 1.00 0.39 H new ATOM 0 HA ASN A 43 1.470 -4.270 1.335 1.00 0.38 H new ATOM 0 HB2 ASN A 43 3.385 -4.280 -0.375 1.00 0.42 H new ATOM 0 HB3 ASN A 43 2.553 -2.958 -1.171 1.00 0.42 H new ATOM 0 HD21 ASN A 43 4.946 -1.241 1.000 1.00 0.33 H new ATOM 0 HD22 ASN A 43 4.915 -2.185 -0.493 1.00 0.33 H new ATOM 689 N ARG A 44 -0.941 -3.250 0.678 1.00 0.38 N ATOM 690 CA ARG A 44 -2.084 -2.364 0.541 1.00 0.45 C ATOM 691 C ARG A 44 -3.105 -2.686 1.629 1.00 0.42 C ATOM 692 O ARG A 44 -3.514 -3.834 1.776 1.00 0.58 O ATOM 693 CB ARG A 44 -2.678 -2.508 -0.861 1.00 0.74 C ATOM 694 CG ARG A 44 -3.710 -1.403 -1.101 1.00 0.34 C ATOM 695 CD ARG A 44 -4.242 -1.462 -2.529 1.00 0.36 C ATOM 696 NE ARG A 44 -4.740 -2.802 -2.871 1.00 1.39 N ATOM 697 CZ ARG A 44 -5.926 -3.306 -2.496 1.00 3.37 C ATOM 698 NH1 ARG A 44 -6.789 -2.547 -1.811 1.00 4.46 N ATOM 699 NH2 ARG A 44 -6.236 -4.571 -2.805 1.00 4.42 N ATOM 0 H ARG A 44 -1.136 -4.108 1.194 1.00 0.38 H new ATOM 0 HA ARG A 44 -1.777 -1.326 0.665 1.00 0.45 H new ATOM 0 HB2 ARG A 44 -1.887 -2.449 -1.609 1.00 0.74 H new ATOM 0 HB3 ARG A 44 -3.147 -3.486 -0.969 1.00 0.74 H new ATOM 0 HG2 ARG A 44 -4.534 -1.509 -0.396 1.00 0.34 H new ATOM 0 HG3 ARG A 44 -3.257 -0.429 -0.917 1.00 0.34 H new ATOM 0 HD2 ARG A 44 -5.045 -0.735 -2.648 1.00 0.36 H new ATOM 0 HD3 ARG A 44 -3.451 -1.180 -3.224 1.00 0.36 H new ATOM 0 HE ARG A 44 -4.136 -3.396 -3.439 1.00 1.39 H new ATOM 0 HH11 ARG A 44 -6.546 -1.585 -1.574 1.00 4.46 H new ATOM 0 HH12 ARG A 44 -7.690 -2.930 -1.526 1.00 4.46 H new ATOM 0 HH21 ARG A 44 -5.572 -5.147 -3.323 1.00 4.42 H new ATOM 0 HH22 ARG A 44 -7.136 -4.959 -2.522 1.00 4.42 H new ATOM 713 N PHE A 45 -3.505 -1.660 2.380 1.00 0.35 N ATOM 714 CA PHE A 45 -4.285 -1.761 3.603 1.00 0.41 C ATOM 715 C PHE A 45 -5.323 -0.647 3.577 1.00 0.38 C ATOM 716 O PHE A 45 -5.025 0.446 3.106 1.00 0.30 O ATOM 717 CB PHE A 45 -3.325 -1.597 4.785 1.00 0.40 C ATOM 718 CG PHE A 45 -2.143 -2.556 4.775 1.00 0.43 C ATOM 719 CD1 PHE A 45 -0.953 -2.212 4.100 1.00 0.40 C ATOM 720 CD2 PHE A 45 -2.226 -3.794 5.439 1.00 0.51 C ATOM 721 CE1 PHE A 45 0.168 -3.056 4.164 1.00 0.47 C ATOM 722 CE2 PHE A 45 -1.093 -4.618 5.540 1.00 0.56 C ATOM 723 CZ PHE A 45 0.108 -4.248 4.908 1.00 0.56 C ATOM 0 H PHE A 45 -3.282 -0.695 2.137 1.00 0.35 H new ATOM 0 HA PHE A 45 -4.794 -2.721 3.694 1.00 0.41 H new ATOM 0 HB2 PHE A 45 -2.947 -0.575 4.791 1.00 0.40 H new ATOM 0 HB3 PHE A 45 -3.882 -1.736 5.711 1.00 0.40 H new ATOM 0 HD1 PHE A 45 -0.904 -1.295 3.531 1.00 0.40 H new ATOM 0 HD2 PHE A 45 -3.163 -4.111 5.872 1.00 0.51 H new ATOM 0 HE1 PHE A 45 1.075 -2.790 3.642 1.00 0.47 H new ATOM 0 HE2 PHE A 45 -1.144 -5.538 6.104 1.00 0.56 H new ATOM 0 HZ PHE A 45 0.981 -4.877 4.994 1.00 0.56 H new ATOM 733 N LYS A 46 -6.538 -0.889 4.071 1.00 0.51 N ATOM 734 CA LYS A 46 -7.550 0.140 4.157 1.00 0.55 C ATOM 735 C LYS A 46 -7.198 1.151 5.259 1.00 0.51 C ATOM 736 O LYS A 46 -7.749 2.249 5.272 1.00 0.50 O ATOM 737 CB LYS A 46 -8.907 -0.555 4.357 1.00 0.66 C ATOM 738 CG LYS A 46 -9.985 0.480 4.658 1.00 2.17 C ATOM 739 CD LYS A 46 -11.421 -0.041 4.541 1.00 2.42 C ATOM 740 CE LYS A 46 -11.898 -0.048 3.081 1.00 3.32 C ATOM 741 NZ LYS A 46 -13.314 -0.455 2.965 1.00 4.00 N ATOM 0 H LYS A 46 -6.837 -1.800 4.418 1.00 0.51 H new ATOM 0 HA LYS A 46 -7.604 0.728 3.241 1.00 0.55 H new ATOM 0 HB2 LYS A 46 -9.172 -1.118 3.462 1.00 0.66 H new ATOM 0 HB3 LYS A 46 -8.841 -1.271 5.176 1.00 0.66 H new ATOM 0 HG2 LYS A 46 -9.832 0.861 5.668 1.00 2.17 H new ATOM 0 HG3 LYS A 46 -9.862 1.322 3.977 1.00 2.17 H new ATOM 0 HD2 LYS A 46 -11.478 -1.050 4.949 1.00 2.42 H new ATOM 0 HD3 LYS A 46 -12.086 0.582 5.139 1.00 2.42 H new ATOM 0 HE2 LYS A 46 -11.770 0.946 2.653 1.00 3.32 H new ATOM 0 HE3 LYS A 46 -11.276 -0.728 2.499 1.00 3.32 H new ATOM 0 HZ1 LYS A 46 -13.597 -0.447 1.964 1.00 4.00 H new ATOM 0 HZ2 LYS A 46 -13.432 -1.414 3.350 1.00 4.00 H new ATOM 0 HZ3 LYS A 46 -13.911 0.209 3.499 1.00 4.00 H new ATOM 755 N THR A 47 -6.305 0.792 6.186 1.00 0.50 N ATOM 756 CA THR A 47 -5.978 1.629 7.335 1.00 0.46 C ATOM 757 C THR A 47 -4.467 1.660 7.557 1.00 0.38 C ATOM 758 O THR A 47 -3.767 0.685 7.261 1.00 0.41 O ATOM 759 CB THR A 47 -6.767 1.153 8.562 1.00 0.64 C ATOM 760 OG1 THR A 47 -6.651 -0.239 8.733 1.00 1.10 O ATOM 761 CG2 THR A 47 -8.254 1.496 8.458 1.00 0.75 C ATOM 0 H THR A 47 -5.790 -0.088 6.157 1.00 0.50 H new ATOM 0 HA THR A 47 -6.277 2.660 7.147 1.00 0.46 H new ATOM 0 HB THR A 47 -6.337 1.674 9.417 1.00 0.64 H new ATOM 0 HG1 THR A 47 -7.162 -0.515 9.523 1.00 1.10 H new ATOM 0 HG21 THR A 47 -8.773 1.140 9.348 1.00 0.75 H new ATOM 0 HG22 THR A 47 -8.373 2.576 8.376 1.00 0.75 H new ATOM 0 HG23 THR A 47 -8.677 1.016 7.575 1.00 0.75 H new ATOM 769 N ILE A 48 -3.964 2.797 8.057 1.00 0.36 N ATOM 770 CA ILE A 48 -2.557 2.954 8.391 1.00 0.37 C ATOM 771 C ILE A 48 -2.226 1.985 9.499 1.00 0.37 C ATOM 772 O ILE A 48 -1.151 1.400 9.496 1.00 0.43 O ATOM 773 CB ILE A 48 -2.230 4.414 8.773 1.00 0.40 C ATOM 774 CG1 ILE A 48 -0.807 4.851 8.405 1.00 0.67 C ATOM 775 CG2 ILE A 48 -2.584 4.800 10.215 1.00 0.38 C ATOM 776 CD1 ILE A 48 0.205 4.571 9.499 1.00 1.56 C ATOM 0 H ILE A 48 -4.527 3.628 8.238 1.00 0.36 H new ATOM 0 HA ILE A 48 -1.938 2.729 7.523 1.00 0.37 H new ATOM 0 HB ILE A 48 -2.909 4.986 8.140 1.00 0.40 H new ATOM 0 HG12 ILE A 48 -0.500 4.337 7.494 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.807 5.918 8.184 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.318 5.843 10.388 1.00 0.38 H new ATOM 0 HG22 ILE A 48 -3.654 4.667 10.375 1.00 0.38 H new ATOM 0 HG23 ILE A 48 -2.032 4.165 10.908 1.00 0.38 H new ATOM 0 HD11 ILE A 48 1.191 4.904 9.176 1.00 1.56 H new ATOM 0 HD12 ILE A 48 -0.080 5.107 10.404 1.00 1.56 H new ATOM 0 HD13 ILE A 48 0.232 3.501 9.704 1.00 1.56 H new ATOM 788 N GLU A 49 -3.138 1.809 10.448 1.00 0.35 N ATOM 789 CA GLU A 49 -2.871 0.965 11.581 1.00 0.39 C ATOM 790 C GLU A 49 -2.685 -0.486 11.143 1.00 0.39 C ATOM 791 O GLU A 49 -1.749 -1.120 11.613 1.00 0.40 O ATOM 792 CB GLU A 49 -3.893 1.214 12.702 1.00 0.40 C ATOM 793 CG GLU A 49 -5.372 1.202 12.271 1.00 2.26 C ATOM 794 CD GLU A 49 -5.912 2.587 11.915 1.00 3.44 C ATOM 795 OE1 GLU A 49 -5.409 3.148 10.917 1.00 4.19 O ATOM 796 OE2 GLU A 49 -6.818 3.053 12.633 1.00 4.45 O ATOM 0 H GLU A 49 -4.061 2.242 10.446 1.00 0.35 H new ATOM 0 HA GLU A 49 -1.915 1.229 12.034 1.00 0.39 H new ATOM 0 HB2 GLU A 49 -3.752 0.456 13.472 1.00 0.40 H new ATOM 0 HB3 GLU A 49 -3.675 2.179 13.160 1.00 0.40 H new ATOM 0 HG2 GLU A 49 -5.487 0.543 11.410 1.00 2.26 H new ATOM 0 HG3 GLU A 49 -5.974 0.781 13.076 1.00 2.26 H new ATOM 803 N GLU A 50 -3.473 -0.994 10.191 1.00 0.39 N ATOM 804 CA GLU A 50 -3.221 -2.326 9.639 1.00 0.42 C ATOM 805 C GLU A 50 -1.806 -2.409 9.044 1.00 0.35 C ATOM 806 O GLU A 50 -1.017 -3.292 9.397 1.00 0.38 O ATOM 807 CB GLU A 50 -4.286 -2.703 8.597 1.00 0.56 C ATOM 808 CG GLU A 50 -5.039 -3.982 8.981 1.00 1.16 C ATOM 809 CD GLU A 50 -4.114 -5.188 8.934 1.00 2.57 C ATOM 810 OE1 GLU A 50 -3.841 -5.629 7.797 1.00 3.75 O ATOM 811 OE2 GLU A 50 -3.683 -5.617 10.026 1.00 3.65 O ATOM 0 H GLU A 50 -4.278 -0.511 9.792 1.00 0.39 H new ATOM 0 HA GLU A 50 -3.286 -3.048 10.453 1.00 0.42 H new ATOM 0 HB2 GLU A 50 -4.996 -1.883 8.491 1.00 0.56 H new ATOM 0 HB3 GLU A 50 -3.810 -2.840 7.626 1.00 0.56 H new ATOM 0 HG2 GLU A 50 -5.456 -3.877 9.982 1.00 1.16 H new ATOM 0 HG3 GLU A 50 -5.877 -4.134 8.301 1.00 1.16 H new ATOM 818 N CYS A 51 -1.470 -1.461 8.157 1.00 0.34 N ATOM 819 CA CYS A 51 -0.148 -1.422 7.535 1.00 0.35 C ATOM 820 C CYS A 51 0.939 -1.436 8.604 1.00 0.36 C ATOM 821 O CYS A 51 1.851 -2.269 8.584 1.00 0.38 O ATOM 822 CB CYS A 51 0.008 -0.206 6.607 1.00 0.34 C ATOM 823 SG CYS A 51 1.630 0.002 5.861 1.00 0.44 S ATOM 0 H CYS A 51 -2.097 -0.715 7.858 1.00 0.34 H new ATOM 0 HA CYS A 51 -0.042 -2.314 6.917 1.00 0.35 H new ATOM 0 HB2 CYS A 51 -0.731 -0.283 5.810 1.00 0.34 H new ATOM 0 HB3 CYS A 51 -0.229 0.694 7.175 1.00 0.34 H new ATOM 828 N ARG A 52 0.837 -0.502 9.551 1.00 0.36 N ATOM 829 CA ARG A 52 1.872 -0.308 10.539 1.00 0.41 C ATOM 830 C ARG A 52 1.973 -1.548 11.423 1.00 0.35 C ATOM 831 O ARG A 52 3.072 -2.023 11.689 1.00 0.34 O ATOM 832 CB ARG A 52 1.611 1.000 11.296 1.00 0.55 C ATOM 833 CG ARG A 52 2.861 1.399 12.083 1.00 0.76 C ATOM 834 CD ARG A 52 2.771 2.758 12.785 1.00 0.78 C ATOM 835 NE ARG A 52 1.494 2.975 13.480 1.00 1.48 N ATOM 836 CZ ARG A 52 1.155 2.443 14.668 1.00 3.01 C ATOM 837 NH1 ARG A 52 1.908 1.483 15.210 1.00 3.66 N ATOM 838 NH2 ARG A 52 0.064 2.876 15.315 1.00 4.37 N ATOM 0 H ARG A 52 0.041 0.129 9.645 1.00 0.36 H new ATOM 0 HA ARG A 52 2.852 -0.196 10.075 1.00 0.41 H new ATOM 0 HB2 ARG A 52 1.344 1.790 10.594 1.00 0.55 H new ATOM 0 HB3 ARG A 52 0.767 0.877 11.974 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.063 0.632 12.831 1.00 0.76 H new ATOM 0 HG3 ARG A 52 3.713 1.413 11.403 1.00 0.76 H new ATOM 0 HD2 ARG A 52 3.586 2.841 13.504 1.00 0.78 H new ATOM 0 HD3 ARG A 52 2.914 3.549 12.049 1.00 0.78 H new ATOM 0 HE ARG A 52 0.809 3.578 13.024 1.00 1.48 H new ATOM 0 HH11 ARG A 52 2.741 1.152 14.723 1.00 3.66 H new ATOM 0 HH12 ARG A 52 1.650 1.080 16.111 1.00 3.66 H new ATOM 0 HH21 ARG A 52 -0.513 3.612 14.907 1.00 4.37 H new ATOM 0 HH22 ARG A 52 -0.190 2.470 16.216 1.00 4.37 H new ATOM 852 N ARG A 53 0.831 -2.110 11.818 1.00 0.39 N ATOM 853 CA ARG A 53 0.783 -3.286 12.676 1.00 0.45 C ATOM 854 C ARG A 53 1.364 -4.515 11.973 1.00 0.41 C ATOM 855 O ARG A 53 1.883 -5.411 12.637 1.00 0.49 O ATOM 856 CB ARG A 53 -0.661 -3.530 13.135 1.00 0.62 C ATOM 857 CG ARG A 53 -0.752 -4.331 14.437 1.00 1.21 C ATOM 858 CD ARG A 53 -0.344 -3.454 15.633 1.00 2.05 C ATOM 859 NE ARG A 53 -0.892 -3.967 16.895 1.00 2.59 N ATOM 860 CZ ARG A 53 -0.430 -5.033 17.565 1.00 3.60 C ATOM 861 NH1 ARG A 53 0.607 -5.723 17.080 1.00 4.61 N ATOM 862 NH2 ARG A 53 -1.015 -5.401 18.711 1.00 4.50 N ATOM 0 H ARG A 53 -0.088 -1.759 11.549 1.00 0.39 H new ATOM 0 HA ARG A 53 1.402 -3.105 13.554 1.00 0.45 H new ATOM 0 HB2 ARG A 53 -1.160 -2.570 13.271 1.00 0.62 H new ATOM 0 HB3 ARG A 53 -1.200 -4.061 12.351 1.00 0.62 H new ATOM 0 HG2 ARG A 53 -1.769 -4.697 14.576 1.00 1.21 H new ATOM 0 HG3 ARG A 53 -0.103 -5.205 14.380 1.00 1.21 H new ATOM 0 HD2 ARG A 53 0.743 -3.412 15.699 1.00 2.05 H new ATOM 0 HD3 ARG A 53 -0.694 -2.434 15.472 1.00 2.05 H new ATOM 0 HE ARG A 53 -1.689 -3.472 17.295 1.00 2.59 H new ATOM 0 HH11 ARG A 53 1.044 -5.438 16.203 1.00 4.61 H new ATOM 0 HH12 ARG A 53 0.961 -6.534 17.586 1.00 4.61 H new ATOM 0 HH21 ARG A 53 -1.809 -4.871 19.071 1.00 4.50 H new ATOM 0 HH22 ARG A 53 -0.667 -6.211 19.224 1.00 4.50 H new ATOM 876 N THR A 54 1.263 -4.573 10.640 1.00 0.36 N ATOM 877 CA THR A 54 1.808 -5.671 9.856 1.00 0.38 C ATOM 878 C THR A 54 3.334 -5.558 9.753 1.00 0.35 C ATOM 879 O THR A 54 4.048 -6.531 10.001 1.00 0.42 O ATOM 880 CB THR A 54 1.126 -5.695 8.476 1.00 0.43 C ATOM 881 OG1 THR A 54 -0.262 -5.887 8.635 1.00 0.47 O ATOM 882 CG2 THR A 54 1.637 -6.833 7.585 1.00 0.55 C ATOM 0 H THR A 54 0.800 -3.857 10.081 1.00 0.36 H new ATOM 0 HA THR A 54 1.601 -6.619 10.352 1.00 0.38 H new ATOM 0 HB THR A 54 1.356 -4.740 8.003 1.00 0.43 H new ATOM 0 HG1 THR A 54 -0.679 -5.044 8.910 1.00 0.47 H new ATOM 0 HG21 THR A 54 1.122 -6.802 6.625 1.00 0.55 H new ATOM 0 HG22 THR A 54 2.709 -6.717 7.426 1.00 0.55 H new ATOM 0 HG23 THR A 54 1.443 -7.790 8.070 1.00 0.55 H new ATOM 890 N CYS A 55 3.852 -4.403 9.319 1.00 0.32 N ATOM 891 CA CYS A 55 5.276 -4.302 8.975 1.00 0.35 C ATOM 892 C CYS A 55 6.145 -3.845 10.152 1.00 0.35 C ATOM 893 O CYS A 55 7.297 -4.247 10.289 1.00 0.43 O ATOM 894 CB CYS A 55 5.489 -3.405 7.754 1.00 0.38 C ATOM 895 SG CYS A 55 4.690 -4.006 6.245 1.00 1.96 S ATOM 0 H CYS A 55 3.320 -3.541 9.199 1.00 0.32 H new ATOM 0 HA CYS A 55 5.602 -5.311 8.723 1.00 0.35 H new ATOM 0 HB2 CYS A 55 5.111 -2.408 7.979 1.00 0.38 H new ATOM 0 HB3 CYS A 55 6.559 -3.307 7.571 1.00 0.38 H new ATOM 900 N VAL A 56 5.599 -2.966 10.975 1.00 0.42 N ATOM 901 CA VAL A 56 6.199 -2.283 12.112 1.00 0.37 C ATOM 902 C VAL A 56 5.511 -2.862 13.365 1.00 0.44 C ATOM 903 O VAL A 56 4.883 -3.918 13.284 1.00 0.49 O ATOM 904 CB VAL A 56 6.004 -0.749 11.918 1.00 0.47 C ATOM 905 CG1 VAL A 56 6.897 0.114 12.826 1.00 0.61 C ATOM 906 CG2 VAL A 56 6.259 -0.299 10.467 1.00 0.62 C ATOM 0 H VAL A 56 4.627 -2.684 10.852 1.00 0.42 H new ATOM 0 HA VAL A 56 7.273 -2.436 12.214 1.00 0.37 H new ATOM 0 HB VAL A 56 4.960 -0.592 12.190 1.00 0.47 H new ATOM 0 HG11 VAL A 56 6.703 1.169 12.631 1.00 0.61 H new ATOM 0 HG12 VAL A 56 6.677 -0.109 13.870 1.00 0.61 H new ATOM 0 HG13 VAL A 56 7.945 -0.106 12.621 1.00 0.61 H new ATOM 0 HG21 VAL A 56 6.109 0.778 10.388 1.00 0.62 H new ATOM 0 HG22 VAL A 56 7.283 -0.545 10.184 1.00 0.62 H new ATOM 0 HG23 VAL A 56 5.566 -0.811 9.800 1.00 0.62 H new ATOM 916 N GLY A 57 5.606 -2.190 14.515 1.00 0.74 N ATOM 917 CA GLY A 57 4.518 -2.227 15.493 1.00 1.48 C ATOM 918 C GLY A 57 3.662 -0.951 15.414 1.00 3.22 C ATOM 919 O GLY A 57 2.476 -1.001 15.745 1.00 4.15 O ATOM 0 H GLY A 57 6.409 -1.624 14.788 1.00 0.74 H new ATOM 0 HA2 GLY A 57 3.892 -3.101 15.313 1.00 1.48 H new ATOM 0 HA3 GLY A 57 4.930 -2.331 16.497 1.00 1.48 H new