USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 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 Set 1.1: A 7 LYS NZ :NH3+ -164:sc= 1.18 (180deg=0) USER MOD Set 1.2: A 48 TYR OH : rot -150:sc= 1.71 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 18 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.0027) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.522 K(o=-0.52,f=-14!) USER MOD Single : A 30 LYS NZ :NH3+ 143:sc= -0.355 (180deg=-1.81) USER MOD Single : A 35 SER OG : rot -70:sc= 0.0601 USER MOD Single : A 43 HIS : no HD1:sc= -0.0138 X(o=-0.014,f=-0.23) USER MOD Single : A 44 THR OG1 : rot -8:sc= 0.565 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -103:sc= 0.175 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -4.532 9.823 6.874 1.00 2.88 N ATOM 37 CA ARG A 3 -3.412 9.674 5.954 1.00 2.47 C ATOM 38 C ARG A 3 -3.114 8.186 5.727 1.00 2.30 C ATOM 39 O ARG A 3 -2.181 7.627 6.304 1.00 2.66 O ATOM 40 CB ARG A 3 -2.215 10.443 6.530 1.00 3.56 C ATOM 41 CG ARG A 3 -1.032 10.537 5.557 1.00 4.43 C ATOM 42 CD ARG A 3 0.073 11.385 6.199 1.00 5.91 C ATOM 43 NE ARG A 3 1.396 11.070 5.647 1.00 7.33 N ATOM 44 CZ ARG A 3 2.152 11.819 4.832 1.00 8.50 C ATOM 45 NH1 ARG A 3 1.650 12.882 4.199 1.00 8.42 N ATOM 46 NH2 ARG A 3 3.428 11.471 4.668 1.00 10.21 N ATOM 0 HA ARG A 3 -3.646 10.092 4.975 1.00 2.47 H new ATOM 0 HB2 ARG A 3 -2.534 11.449 6.802 1.00 3.56 H new ATOM 0 HB3 ARG A 3 -1.885 9.955 7.447 1.00 3.56 H new ATOM 0 HG2 ARG A 3 -0.655 9.541 5.324 1.00 4.43 H new ATOM 0 HG3 ARG A 3 -1.352 10.985 4.616 1.00 4.43 H new ATOM 0 HD2 ARG A 3 -0.143 12.442 6.042 1.00 5.91 H new ATOM 0 HD3 ARG A 3 0.080 11.217 7.276 1.00 5.91 H new ATOM 0 HE ARG A 3 1.789 10.169 5.917 1.00 7.33 H new ATOM 0 HH11 ARG A 3 0.672 13.139 4.331 1.00 8.42 H new ATOM 0 HH12 ARG A 3 2.245 13.437 3.584 1.00 8.42 H new ATOM 0 HH21 ARG A 3 3.801 10.657 5.156 1.00 10.21 H new ATOM 0 HH22 ARG A 3 4.031 12.019 4.055 1.00 10.21 H new ATOM 60 N LEU A 4 -3.880 7.559 4.838 1.00 2.00 N ATOM 61 CA LEU A 4 -3.645 6.207 4.375 1.00 1.86 C ATOM 62 C LEU A 4 -2.687 6.291 3.194 1.00 1.69 C ATOM 63 O LEU A 4 -1.628 5.673 3.196 1.00 2.24 O ATOM 64 CB LEU A 4 -4.963 5.533 3.956 1.00 2.00 C ATOM 65 CG LEU A 4 -5.972 5.356 5.101 1.00 2.34 C ATOM 66 CD1 LEU A 4 -7.280 4.781 4.547 1.00 2.44 C ATOM 67 CD2 LEU A 4 -5.452 4.421 6.202 1.00 2.43 C ATOM 0 H LEU A 4 -4.699 7.993 4.413 1.00 2.00 H new ATOM 0 HA LEU A 4 -3.217 5.602 5.175 1.00 1.86 H new ATOM 0 HB2 LEU A 4 -5.426 6.126 3.167 1.00 2.00 H new ATOM 0 HB3 LEU A 4 -4.739 4.555 3.530 1.00 2.00 H new ATOM 0 HG LEU A 4 -6.133 6.340 5.542 1.00 2.34 H new ATOM 0 HD11 LEU A 4 -7.995 4.656 5.360 1.00 2.44 H new ATOM 0 HD12 LEU A 4 -7.691 5.464 3.803 1.00 2.44 H new ATOM 0 HD13 LEU A 4 -7.085 3.814 4.083 1.00 2.44 H new ATOM 0 HD21 LEU A 4 -6.203 4.330 6.987 1.00 2.43 H new ATOM 0 HD22 LEU A 4 -5.249 3.437 5.778 1.00 2.43 H new ATOM 0 HD23 LEU A 4 -4.534 4.831 6.624 1.00 2.43 H new ATOM 79 N CYS A 5 -3.064 7.092 2.191 1.00 1.36 N ATOM 80 CA CYS A 5 -2.371 7.165 0.912 1.00 1.20 C ATOM 81 C CYS A 5 -0.865 7.317 1.107 1.00 0.96 C ATOM 82 O CYS A 5 -0.069 6.581 0.528 1.00 0.85 O ATOM 83 CB CYS A 5 -2.879 8.351 0.077 1.00 1.41 C ATOM 84 SG CYS A 5 -1.684 8.694 -1.222 1.00 1.46 S ATOM 0 H CYS A 5 -3.870 7.714 2.252 1.00 1.36 H new ATOM 0 HA CYS A 5 -2.576 6.232 0.387 1.00 1.20 H new ATOM 0 HB2 CYS A 5 -3.852 8.119 -0.356 1.00 1.41 H new ATOM 0 HB3 CYS A 5 -3.013 9.229 0.709 1.00 1.41 H new ATOM 89 N ILE A 6 -0.485 8.351 1.851 1.00 1.34 N ATOM 90 CA ILE A 6 0.884 8.832 1.854 1.00 1.71 C ATOM 91 C ILE A 6 1.622 8.210 3.031 1.00 1.98 C ATOM 92 O ILE A 6 1.631 8.747 4.140 1.00 2.76 O ATOM 93 CB ILE A 6 0.932 10.364 1.863 1.00 2.37 C ATOM 94 CG1 ILE A 6 -0.021 10.948 0.806 1.00 2.44 C ATOM 95 CG2 ILE A 6 2.392 10.750 1.577 1.00 2.98 C ATOM 96 CD1 ILE A 6 -0.167 12.460 0.906 1.00 2.39 C ATOM 0 H ILE A 6 -1.114 8.872 2.462 1.00 1.34 H new ATOM 0 HA ILE A 6 1.388 8.526 0.937 1.00 1.71 H new ATOM 0 HB ILE A 6 0.606 10.766 2.822 1.00 2.37 H new ATOM 0 HG12 ILE A 6 0.345 10.689 -0.188 1.00 2.44 H new ATOM 0 HG13 ILE A 6 -1.002 10.486 0.915 1.00 2.44 H new ATOM 0 HG21 ILE A 6 2.487 11.836 1.571 1.00 2.98 H new ATOM 0 HG22 ILE A 6 3.037 10.334 2.351 1.00 2.98 H new ATOM 0 HG23 ILE A 6 2.689 10.355 0.606 1.00 2.98 H new ATOM 0 HD11 ILE A 6 -0.852 12.811 0.134 1.00 2.39 H new ATOM 0 HD12 ILE A 6 -0.561 12.723 1.888 1.00 2.39 H new ATOM 0 HD13 ILE A 6 0.807 12.929 0.768 1.00 2.39 H new ATOM 108 N LYS A 7 2.243 7.070 2.777 1.00 1.72 N ATOM 109 CA LYS A 7 2.925 6.288 3.795 1.00 1.97 C ATOM 110 C LYS A 7 4.357 6.816 3.925 1.00 2.74 C ATOM 111 O LYS A 7 4.861 7.459 2.999 1.00 3.99 O ATOM 112 CB LYS A 7 2.861 4.806 3.382 1.00 1.94 C ATOM 113 CG LYS A 7 2.730 3.737 4.484 1.00 2.34 C ATOM 114 CD LYS A 7 1.628 3.974 5.526 1.00 4.25 C ATOM 115 CE LYS A 7 1.680 2.830 6.545 1.00 4.80 C ATOM 116 NZ LYS A 7 0.646 3.009 7.598 1.00 6.85 N ATOM 0 H LYS A 7 2.288 6.656 1.846 1.00 1.72 H new ATOM 0 HA LYS A 7 2.455 6.376 4.774 1.00 1.97 H new ATOM 0 HB2 LYS A 7 2.016 4.688 2.704 1.00 1.94 H new ATOM 0 HB3 LYS A 7 3.762 4.583 2.810 1.00 1.94 H new ATOM 0 HG2 LYS A 7 2.550 2.773 4.008 1.00 2.34 H new ATOM 0 HG3 LYS A 7 3.685 3.662 5.005 1.00 2.34 H new ATOM 0 HD2 LYS A 7 1.774 4.933 6.023 1.00 4.25 H new ATOM 0 HD3 LYS A 7 0.651 4.010 5.045 1.00 4.25 H new ATOM 0 HE2 LYS A 7 1.526 1.878 6.037 1.00 4.80 H new ATOM 0 HE3 LYS A 7 2.668 2.791 7.003 1.00 4.80 H new ATOM 0 HZ1 LYS A 7 0.866 2.395 8.408 1.00 6.85 H new ATOM 0 HZ2 LYS A 7 0.635 4.002 7.909 1.00 6.85 H new ATOM 0 HZ3 LYS A 7 -0.287 2.756 7.215 1.00 6.85 H new ATOM 130 N PRO A 8 5.024 6.589 5.060 1.00 3.06 N ATOM 131 CA PRO A 8 6.471 6.646 5.164 1.00 4.09 C ATOM 132 C PRO A 8 7.069 5.446 4.429 1.00 5.03 C ATOM 133 O PRO A 8 6.605 5.009 3.377 1.00 6.17 O ATOM 134 CB PRO A 8 6.692 6.729 6.683 1.00 4.93 C ATOM 135 CG PRO A 8 5.613 5.818 7.243 1.00 5.17 C ATOM 136 CD PRO A 8 4.443 6.168 6.331 1.00 3.76 C ATOM 0 HA PRO A 8 6.975 7.487 4.688 1.00 4.09 H new ATOM 0 HB2 PRO A 8 7.690 6.391 6.963 1.00 4.93 H new ATOM 0 HB3 PRO A 8 6.587 7.750 7.050 1.00 4.93 H new ATOM 0 HG2 PRO A 8 5.887 4.765 7.179 1.00 5.17 H new ATOM 0 HG3 PRO A 8 5.398 6.028 8.291 1.00 5.17 H new ATOM 0 HD2 PRO A 8 3.787 5.308 6.193 1.00 3.76 H new ATOM 0 HD3 PRO A 8 3.837 6.964 6.764 1.00 3.76 H new ATOM 144 N ARG A 9 8.093 4.920 5.058 1.00 5.25 N ATOM 145 CA ARG A 9 9.004 3.863 4.670 1.00 6.66 C ATOM 146 C ARG A 9 9.563 3.435 6.027 1.00 5.97 C ATOM 147 O ARG A 9 10.654 3.849 6.427 1.00 6.99 O ATOM 148 CB ARG A 9 10.144 4.428 3.812 1.00 8.76 C ATOM 149 CG ARG A 9 9.769 4.750 2.362 1.00 10.00 C ATOM 150 CD ARG A 9 10.959 5.414 1.656 1.00 11.80 C ATOM 151 NE ARG A 9 11.098 6.822 2.082 1.00 12.09 N ATOM 152 CZ ARG A 9 11.907 7.244 3.066 1.00 12.50 C ATOM 153 NH1 ARG A 9 12.971 6.526 3.408 1.00 13.02 N ATOM 154 NH2 ARG A 9 11.637 8.362 3.731 1.00 12.74 N ATOM 0 H ARG A 9 8.342 5.272 5.982 1.00 5.25 H new ATOM 0 HA ARG A 9 8.537 3.067 4.090 1.00 6.66 H new ATOM 0 HB2 ARG A 9 10.517 5.337 4.285 1.00 8.76 H new ATOM 0 HB3 ARG A 9 10.965 3.710 3.808 1.00 8.76 H new ATOM 0 HG2 ARG A 9 9.486 3.837 1.838 1.00 10.00 H new ATOM 0 HG3 ARG A 9 8.904 5.412 2.338 1.00 10.00 H new ATOM 0 HD2 ARG A 9 11.874 4.868 1.883 1.00 11.80 H new ATOM 0 HD3 ARG A 9 10.820 5.367 0.576 1.00 11.80 H new ATOM 0 HE ARG A 9 10.540 7.522 1.594 1.00 12.09 H new ATOM 0 HH11 ARG A 9 13.174 5.652 2.922 1.00 13.02 H new ATOM 0 HH12 ARG A 9 13.585 6.848 4.156 1.00 13.02 H new ATOM 0 HH21 ARG A 9 10.808 8.908 3.495 1.00 12.74 H new ATOM 0 HH22 ARG A 9 12.258 8.674 4.477 1.00 12.74 H new ATOM 168 N ASP A 10 8.728 2.734 6.787 1.00 4.58 N ATOM 169 CA ASP A 10 8.935 2.402 8.187 1.00 4.03 C ATOM 170 C ASP A 10 8.285 1.069 8.530 1.00 3.21 C ATOM 171 O ASP A 10 8.925 0.220 9.131 1.00 4.00 O ATOM 172 CB ASP A 10 8.370 3.498 9.108 1.00 4.27 C ATOM 173 CG ASP A 10 9.371 4.598 9.347 1.00 5.73 C ATOM 174 OD1 ASP A 10 10.446 4.310 9.911 1.00 6.72 O ATOM 175 OD2 ASP A 10 9.085 5.757 8.978 1.00 6.47 O ATOM 0 H ASP A 10 7.849 2.366 6.424 1.00 4.58 H new ATOM 0 HA ASP A 10 10.011 2.328 8.347 1.00 4.03 H new ATOM 0 HB2 ASP A 10 7.468 3.918 8.663 1.00 4.27 H new ATOM 0 HB3 ASP A 10 8.079 3.057 10.062 1.00 4.27 H new ATOM 180 N TRP A 11 6.998 0.919 8.220 1.00 2.17 N ATOM 181 CA TRP A 11 6.138 -0.131 8.768 1.00 1.87 C ATOM 182 C TRP A 11 6.428 -1.597 8.355 1.00 1.90 C ATOM 183 O TRP A 11 5.477 -2.368 8.271 1.00 3.56 O ATOM 184 CB TRP A 11 4.646 0.235 8.585 1.00 2.32 C ATOM 185 CG TRP A 11 4.134 -0.016 7.209 1.00 1.96 C ATOM 186 CD1 TRP A 11 4.955 -0.170 6.164 1.00 2.03 C ATOM 187 CD2 TRP A 11 2.806 -0.333 6.709 1.00 1.91 C ATOM 188 NE1 TRP A 11 4.278 -0.678 5.091 1.00 2.03 N ATOM 189 CE2 TRP A 11 2.932 -0.720 5.343 1.00 1.81 C ATOM 190 CE3 TRP A 11 1.503 -0.281 7.242 1.00 2.23 C ATOM 191 CZ2 TRP A 11 1.831 -1.025 4.546 1.00 1.77 C ATOM 192 CZ3 TRP A 11 0.389 -0.598 6.440 1.00 2.07 C ATOM 193 CH2 TRP A 11 0.559 -0.877 5.083 1.00 1.79 C ATOM 0 H TRP A 11 6.514 1.536 7.568 1.00 2.17 H new ATOM 0 HA TRP A 11 6.402 -0.143 9.825 1.00 1.87 H new ATOM 0 HB2 TRP A 11 4.050 -0.338 9.295 1.00 2.32 H new ATOM 0 HB3 TRP A 11 4.506 1.288 8.829 1.00 2.32 H new ATOM 0 HD1 TRP A 11 6.007 0.073 6.168 1.00 2.03 H new ATOM 0 HE1 TRP A 11 4.715 -0.984 4.222 1.00 2.03 H new ATOM 0 HE3 TRP A 11 1.357 0.004 8.273 1.00 2.23 H new ATOM 0 HZ2 TRP A 11 1.964 -1.370 3.531 1.00 1.77 H new ATOM 0 HZ3 TRP A 11 -0.599 -0.625 6.876 1.00 2.07 H new ATOM 0 HH2 TRP A 11 -0.306 -0.979 4.445 1.00 1.79 H new ATOM 204 N ILE A 12 7.677 -2.022 8.159 1.00 1.57 N ATOM 205 CA ILE A 12 8.023 -3.405 7.870 1.00 1.77 C ATOM 206 C ILE A 12 7.302 -3.896 6.597 1.00 1.68 C ATOM 207 O ILE A 12 6.353 -4.677 6.621 1.00 2.53 O ATOM 208 CB ILE A 12 7.827 -4.220 9.159 1.00 2.23 C ATOM 209 CG1 ILE A 12 8.842 -3.827 10.247 1.00 2.69 C ATOM 210 CG2 ILE A 12 8.000 -5.725 8.958 1.00 2.75 C ATOM 211 CD1 ILE A 12 9.146 -2.369 10.579 1.00 2.59 C ATOM 0 H ILE A 12 8.486 -1.401 8.198 1.00 1.57 H new ATOM 0 HA ILE A 12 9.072 -3.534 7.603 1.00 1.77 H new ATOM 0 HB ILE A 12 6.804 -3.993 9.458 1.00 2.23 H new ATOM 0 HG12 ILE A 12 8.509 -4.298 11.172 1.00 2.69 H new ATOM 0 HG13 ILE A 12 9.790 -4.292 9.976 1.00 2.69 H new ATOM 0 HG21 ILE A 12 7.848 -6.239 9.907 1.00 2.75 H new ATOM 0 HG22 ILE A 12 7.270 -6.081 8.232 1.00 2.75 H new ATOM 0 HG23 ILE A 12 9.006 -5.930 8.591 1.00 2.75 H new ATOM 0 HD11 ILE A 12 9.889 -2.324 11.375 1.00 2.59 H new ATOM 0 HD12 ILE A 12 9.533 -1.867 9.692 1.00 2.59 H new ATOM 0 HD13 ILE A 12 8.233 -1.873 10.907 1.00 2.59 H new ATOM 223 N ASP A 13 7.799 -3.410 5.458 1.00 1.36 N ATOM 224 CA ASP A 13 7.296 -3.575 4.097 1.00 1.53 C ATOM 225 C ASP A 13 8.103 -4.595 3.288 1.00 1.44 C ATOM 226 O ASP A 13 8.081 -4.594 2.054 1.00 2.12 O ATOM 227 CB ASP A 13 7.343 -2.206 3.398 1.00 2.32 C ATOM 228 CG ASP A 13 8.714 -1.542 3.389 1.00 3.32 C ATOM 229 OD1 ASP A 13 9.484 -1.731 4.356 1.00 4.52 O ATOM 230 OD2 ASP A 13 8.884 -0.579 2.611 1.00 3.82 O ATOM 0 H ASP A 13 8.643 -2.838 5.469 1.00 1.36 H new ATOM 0 HA ASP A 13 6.276 -3.956 4.154 1.00 1.53 H new ATOM 0 HB2 ASP A 13 7.007 -2.327 2.368 1.00 2.32 H new ATOM 0 HB3 ASP A 13 6.634 -1.539 3.888 1.00 2.32 H new ATOM 235 N GLU A 14 8.795 -5.492 3.980 1.00 1.13 N ATOM 236 CA GLU A 14 9.654 -6.493 3.371 1.00 1.35 C ATOM 237 C GLU A 14 8.846 -7.622 2.719 1.00 1.18 C ATOM 238 O GLU A 14 9.274 -8.209 1.726 1.00 1.61 O ATOM 239 CB GLU A 14 10.598 -7.029 4.449 1.00 1.72 C ATOM 240 CG GLU A 14 9.868 -7.619 5.667 1.00 2.63 C ATOM 241 CD GLU A 14 10.854 -8.106 6.695 1.00 3.53 C ATOM 242 OE1 GLU A 14 11.650 -9.006 6.359 1.00 4.27 O ATOM 243 OE2 GLU A 14 10.808 -7.611 7.837 1.00 4.32 O ATOM 0 H GLU A 14 8.773 -5.543 4.998 1.00 1.13 H new ATOM 0 HA GLU A 14 10.231 -6.036 2.567 1.00 1.35 H new ATOM 0 HB2 GLU A 14 11.237 -7.796 4.012 1.00 1.72 H new ATOM 0 HB3 GLU A 14 11.251 -6.222 4.783 1.00 1.72 H new ATOM 0 HG2 GLU A 14 9.218 -6.863 6.109 1.00 2.63 H new ATOM 0 HG3 GLU A 14 9.229 -8.443 5.350 1.00 2.63 H new ATOM 250 N CYS A 15 7.706 -7.958 3.323 1.00 0.89 N ATOM 251 CA CYS A 15 6.871 -9.097 2.959 1.00 0.80 C ATOM 252 C CYS A 15 6.384 -8.969 1.518 1.00 0.99 C ATOM 253 O CYS A 15 6.415 -7.879 0.942 1.00 1.10 O ATOM 254 CB CYS A 15 5.695 -9.201 3.935 1.00 0.77 C ATOM 255 SG CYS A 15 6.110 -9.813 5.579 1.00 1.73 S ATOM 0 H CYS A 15 7.328 -7.425 4.106 1.00 0.89 H new ATOM 0 HA CYS A 15 7.461 -10.011 3.025 1.00 0.80 H new ATOM 0 HB2 CYS A 15 5.240 -8.216 4.036 1.00 0.77 H new ATOM 0 HB3 CYS A 15 4.941 -9.857 3.501 1.00 0.77 H new ATOM 260 N ASP A 16 5.912 -10.062 0.912 1.00 1.27 N ATOM 261 CA ASP A 16 5.534 -10.069 -0.496 1.00 1.46 C ATOM 262 C ASP A 16 4.529 -11.173 -0.785 1.00 1.14 C ATOM 263 O ASP A 16 4.146 -11.908 0.115 1.00 1.17 O ATOM 264 CB ASP A 16 6.796 -10.209 -1.354 1.00 1.97 C ATOM 265 CG ASP A 16 6.591 -9.962 -2.822 1.00 3.02 C ATOM 266 OD1 ASP A 16 5.648 -9.216 -3.154 1.00 4.71 O ATOM 267 OD2 ASP A 16 7.385 -10.512 -3.605 1.00 3.05 O ATOM 0 H ASP A 16 5.783 -10.958 1.383 1.00 1.27 H new ATOM 0 HA ASP A 16 5.045 -9.127 -0.746 1.00 1.46 H new ATOM 0 HB2 ASP A 16 7.549 -9.513 -0.984 1.00 1.97 H new ATOM 0 HB3 ASP A 16 7.199 -11.213 -1.222 1.00 1.97 H new ATOM 272 N SER A 17 4.072 -11.258 -2.030 1.00 1.32 N ATOM 273 CA SER A 17 2.866 -11.979 -2.425 1.00 1.39 C ATOM 274 C SER A 17 2.748 -13.384 -1.813 1.00 1.54 C ATOM 275 O SER A 17 3.725 -14.124 -1.709 1.00 1.67 O ATOM 276 CB SER A 17 2.700 -11.983 -3.942 1.00 1.59 C ATOM 277 OG SER A 17 3.947 -11.932 -4.625 1.00 2.15 O ATOM 0 H SER A 17 4.545 -10.813 -2.817 1.00 1.32 H new ATOM 0 HA SER A 17 2.028 -11.426 -2.000 1.00 1.39 H new ATOM 0 HB2 SER A 17 2.161 -12.881 -4.243 1.00 1.59 H new ATOM 0 HB3 SER A 17 2.091 -11.130 -4.240 1.00 1.59 H new ATOM 0 HG SER A 17 3.791 -11.938 -5.592 1.00 2.15 H new ATOM 283 N ASN A 18 1.553 -13.706 -1.326 1.00 1.71 N ATOM 284 CA ASN A 18 1.171 -14.795 -0.426 1.00 1.93 C ATOM 285 C ASN A 18 1.915 -14.830 0.924 1.00 1.60 C ATOM 286 O ASN A 18 1.382 -15.327 1.916 1.00 1.74 O ATOM 287 CB ASN A 18 1.205 -16.135 -1.160 1.00 2.43 C ATOM 288 CG ASN A 18 0.585 -17.255 -0.333 1.00 3.08 C ATOM 289 OD1 ASN A 18 1.189 -18.310 -0.168 1.00 3.34 O ATOM 290 ND2 ASN A 18 -0.642 -17.075 0.136 1.00 4.32 N ATOM 0 H ASN A 18 0.737 -13.149 -1.580 1.00 1.71 H new ATOM 0 HA ASN A 18 0.143 -14.586 -0.131 1.00 1.93 H new ATOM 0 HB2 ASN A 18 0.670 -16.044 -2.106 1.00 2.43 H new ATOM 0 HB3 ASN A 18 2.237 -16.391 -1.400 1.00 2.43 H new ATOM 0 HD21 ASN A 18 -1.107 -17.824 0.649 1.00 4.32 H new ATOM 0 HD22 ASN A 18 -1.121 -16.187 -0.016 1.00 4.32 H new ATOM 297 N GLU A 19 3.127 -14.287 0.993 1.00 1.58 N ATOM 298 CA GLU A 19 3.993 -14.297 2.155 1.00 1.56 C ATOM 299 C GLU A 19 3.675 -13.035 2.971 1.00 1.91 C ATOM 300 O GLU A 19 4.451 -12.081 2.993 1.00 2.99 O ATOM 301 CB GLU A 19 5.457 -14.327 1.669 1.00 2.04 C ATOM 302 CG GLU A 19 6.171 -15.654 1.959 1.00 2.87 C ATOM 303 CD GLU A 19 6.573 -15.728 3.417 1.00 2.71 C ATOM 304 OE1 GLU A 19 5.692 -16.047 4.242 1.00 3.11 O ATOM 305 OE2 GLU A 19 7.752 -15.452 3.712 1.00 3.58 O ATOM 0 H GLU A 19 3.547 -13.806 0.198 1.00 1.58 H new ATOM 0 HA GLU A 19 3.837 -15.171 2.788 1.00 1.56 H new ATOM 0 HB2 GLU A 19 5.479 -14.139 0.596 1.00 2.04 H new ATOM 0 HB3 GLU A 19 6.007 -13.516 2.146 1.00 2.04 H new ATOM 0 HG2 GLU A 19 5.515 -16.489 1.713 1.00 2.87 H new ATOM 0 HG3 GLU A 19 7.054 -15.745 1.326 1.00 2.87 H new ATOM 312 N GLY A 20 2.518 -12.983 3.622 1.00 1.73 N ATOM 313 CA GLY A 20 2.226 -11.950 4.607 1.00 2.34 C ATOM 314 C GLY A 20 0.791 -11.440 4.539 1.00 1.58 C ATOM 315 O GLY A 20 -0.147 -12.233 4.611 1.00 2.42 O ATOM 0 H GLY A 20 1.761 -13.652 3.482 1.00 1.73 H new ATOM 0 HA2 GLY A 20 2.417 -12.345 5.605 1.00 2.34 H new ATOM 0 HA3 GLY A 20 2.909 -11.113 4.459 1.00 2.34 H new ATOM 319 N GLY A 21 0.627 -10.116 4.473 1.00 1.48 N ATOM 320 CA GLY A 21 -0.659 -9.445 4.559 1.00 1.30 C ATOM 321 C GLY A 21 -1.429 -9.571 3.245 1.00 1.30 C ATOM 322 O GLY A 21 -1.450 -10.643 2.647 1.00 1.59 O ATOM 0 H GLY A 21 1.408 -9.471 4.355 1.00 1.48 H new ATOM 0 HA2 GLY A 21 -1.245 -9.876 5.371 1.00 1.30 H new ATOM 0 HA3 GLY A 21 -0.509 -8.392 4.798 1.00 1.30 H new ATOM 326 N GLU A 22 -2.050 -8.481 2.788 1.00 1.18 N ATOM 327 CA GLU A 22 -2.518 -8.353 1.414 1.00 1.15 C ATOM 328 C GLU A 22 -1.734 -7.248 0.719 1.00 0.96 C ATOM 329 O GLU A 22 -0.914 -6.575 1.344 1.00 0.86 O ATOM 330 CB GLU A 22 -4.037 -8.111 1.323 1.00 1.33 C ATOM 331 CG GLU A 22 -4.779 -9.365 0.823 1.00 1.88 C ATOM 332 CD GLU A 22 -4.237 -9.877 -0.505 1.00 2.83 C ATOM 333 OE1 GLU A 22 -3.761 -9.061 -1.321 1.00 3.60 O ATOM 334 OE2 GLU A 22 -4.273 -11.110 -0.696 1.00 4.02 O ATOM 0 H GLU A 22 -2.241 -7.662 3.366 1.00 1.18 H new ATOM 0 HA GLU A 22 -2.340 -9.300 0.905 1.00 1.15 H new ATOM 0 HB2 GLU A 22 -4.421 -7.826 2.303 1.00 1.33 H new ATOM 0 HB3 GLU A 22 -4.234 -7.277 0.649 1.00 1.33 H new ATOM 0 HG2 GLU A 22 -4.698 -10.153 1.572 1.00 1.88 H new ATOM 0 HG3 GLU A 22 -5.839 -9.136 0.714 1.00 1.88 H new ATOM 341 N ARG A 23 -1.960 -7.095 -0.582 1.00 0.97 N ATOM 342 CA ARG A 23 -1.242 -6.150 -1.411 1.00 0.81 C ATOM 343 C ARG A 23 -2.031 -4.837 -1.298 1.00 0.69 C ATOM 344 O ARG A 23 -3.262 -4.847 -1.233 1.00 0.88 O ATOM 345 CB ARG A 23 -1.120 -6.714 -2.845 1.00 1.03 C ATOM 346 CG ARG A 23 0.294 -7.132 -3.294 1.00 1.31 C ATOM 347 CD ARG A 23 0.666 -8.636 -3.378 1.00 2.88 C ATOM 348 NE ARG A 23 1.089 -8.955 -4.742 1.00 3.11 N ATOM 349 CZ ARG A 23 0.337 -9.490 -5.714 1.00 3.61 C ATOM 350 NH1 ARG A 23 -0.972 -9.693 -5.564 1.00 4.37 N ATOM 351 NH2 ARG A 23 0.894 -9.824 -6.871 1.00 4.25 N ATOM 0 H ARG A 23 -2.659 -7.635 -1.092 1.00 0.97 H new ATOM 0 HA ARG A 23 -0.213 -5.970 -1.100 1.00 0.81 H new ATOM 0 HB2 ARG A 23 -1.776 -7.580 -2.929 1.00 1.03 H new ATOM 0 HB3 ARG A 23 -1.493 -5.963 -3.541 1.00 1.03 H new ATOM 0 HG2 ARG A 23 0.462 -6.700 -4.281 1.00 1.31 H new ATOM 0 HG3 ARG A 23 1.003 -6.660 -2.614 1.00 1.31 H new ATOM 0 HD2 ARG A 23 1.466 -8.864 -2.674 1.00 2.88 H new ATOM 0 HD3 ARG A 23 -0.190 -9.250 -3.097 1.00 2.88 H new ATOM 0 HE ARG A 23 2.059 -8.748 -4.978 1.00 3.11 H new ATOM 0 HH11 ARG A 23 -1.431 -9.439 -4.689 1.00 4.37 H new ATOM 0 HH12 ARG A 23 -1.515 -10.102 -6.324 1.00 4.37 H new ATOM 0 HH21 ARG A 23 1.892 -9.673 -7.019 1.00 4.25 H new ATOM 0 HH22 ARG A 23 0.324 -10.231 -7.613 1.00 4.25 H new ATOM 365 N ALA A 24 -1.337 -3.707 -1.183 1.00 0.61 N ATOM 366 CA ALA A 24 -1.936 -2.411 -0.887 1.00 0.61 C ATOM 367 C ALA A 24 -1.135 -1.356 -1.656 1.00 0.68 C ATOM 368 O ALA A 24 0.067 -1.535 -1.849 1.00 1.00 O ATOM 369 CB ALA A 24 -1.942 -2.202 0.643 1.00 0.76 C ATOM 0 H ALA A 24 -0.324 -3.667 -1.295 1.00 0.61 H new ATOM 0 HA ALA A 24 -2.976 -2.339 -1.206 1.00 0.61 H new ATOM 0 HB1 ALA A 24 -2.388 -1.235 0.876 1.00 0.76 H new ATOM 0 HB2 ALA A 24 -2.523 -2.994 1.116 1.00 0.76 H new ATOM 0 HB3 ALA A 24 -0.919 -2.230 1.018 1.00 0.76 H new ATOM 375 N TYR A 25 -1.774 -0.283 -2.124 1.00 0.54 N ATOM 376 CA TYR A 25 -1.152 0.731 -2.976 1.00 0.50 C ATOM 377 C TYR A 25 -1.109 2.079 -2.241 1.00 0.49 C ATOM 378 O TYR A 25 -2.083 2.455 -1.590 1.00 0.52 O ATOM 379 CB TYR A 25 -1.921 0.767 -4.308 1.00 0.48 C ATOM 380 CG TYR A 25 -1.760 -0.520 -5.098 1.00 0.58 C ATOM 381 CD1 TYR A 25 -0.650 -0.701 -5.944 1.00 0.68 C ATOM 382 CD2 TYR A 25 -2.654 -1.588 -4.896 1.00 0.73 C ATOM 383 CE1 TYR A 25 -0.513 -1.894 -6.677 1.00 0.83 C ATOM 384 CE2 TYR A 25 -2.504 -2.785 -5.615 1.00 0.90 C ATOM 385 CZ TYR A 25 -1.464 -2.917 -6.543 1.00 0.91 C ATOM 386 OH TYR A 25 -1.354 -4.049 -7.293 1.00 1.15 O ATOM 0 H TYR A 25 -2.754 -0.091 -1.918 1.00 0.54 H new ATOM 0 HA TYR A 25 -0.113 0.490 -3.202 1.00 0.50 H new ATOM 0 HB2 TYR A 25 -2.979 0.940 -4.110 1.00 0.48 H new ATOM 0 HB3 TYR A 25 -1.567 1.606 -4.907 1.00 0.48 H new ATOM 0 HD1 TYR A 25 0.096 0.075 -6.030 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -3.460 -1.486 -4.184 1.00 0.73 H new ATOM 0 HE1 TYR A 25 0.326 -2.023 -7.344 1.00 0.83 H new ATOM 0 HE2 TYR A 25 -3.190 -3.603 -5.452 1.00 0.90 H new ATOM 0 HH TYR A 25 -2.092 -4.657 -7.078 1.00 1.15 H new ATOM 396 N PHE A 26 0.025 2.784 -2.308 1.00 0.61 N ATOM 397 CA PHE A 26 0.317 3.982 -1.514 1.00 0.63 C ATOM 398 C PHE A 26 1.001 4.990 -2.398 1.00 0.84 C ATOM 399 O PHE A 26 1.715 4.581 -3.298 1.00 0.77 O ATOM 400 CB PHE A 26 1.337 3.666 -0.424 1.00 0.86 C ATOM 401 CG PHE A 26 0.857 2.610 0.517 1.00 1.17 C ATOM 402 CD1 PHE A 26 0.842 1.276 0.090 1.00 2.02 C ATOM 403 CD2 PHE A 26 0.288 2.964 1.749 1.00 1.37 C ATOM 404 CE1 PHE A 26 0.135 0.338 0.841 1.00 2.29 C ATOM 405 CE2 PHE A 26 -0.080 1.949 2.635 1.00 1.70 C ATOM 406 CZ PHE A 26 -0.296 0.661 2.130 1.00 1.89 C ATOM 0 H PHE A 26 0.788 2.529 -2.935 1.00 0.61 H new ATOM 0 HA PHE A 26 -0.622 4.342 -1.093 1.00 0.63 H new ATOM 0 HB2 PHE A 26 2.269 3.341 -0.886 1.00 0.86 H new ATOM 0 HB3 PHE A 26 1.559 4.574 0.136 1.00 0.86 H new ATOM 0 HD1 PHE A 26 1.369 0.979 -0.805 1.00 2.02 H new ATOM 0 HD2 PHE A 26 0.137 4.002 2.008 1.00 1.37 H new ATOM 0 HE1 PHE A 26 -0.079 -0.636 0.427 1.00 2.29 H new ATOM 0 HE2 PHE A 26 -0.196 2.154 3.689 1.00 1.70 H new ATOM 0 HZ PHE A 26 -0.795 -0.081 2.736 1.00 1.89 H new ATOM 416 N ARG A 27 0.862 6.285 -2.146 1.00 1.30 N ATOM 417 CA ARG A 27 1.676 7.250 -2.858 1.00 1.27 C ATOM 418 C ARG A 27 3.080 7.215 -2.266 1.00 1.37 C ATOM 419 O ARG A 27 3.235 7.274 -1.044 1.00 1.83 O ATOM 420 CB ARG A 27 1.026 8.624 -2.747 1.00 1.68 C ATOM 421 CG ARG A 27 1.715 9.735 -3.535 1.00 2.02 C ATOM 422 CD ARG A 27 1.839 11.011 -2.696 1.00 2.40 C ATOM 423 NE ARG A 27 2.865 11.888 -3.260 1.00 2.80 N ATOM 424 CZ ARG A 27 2.720 12.714 -4.303 1.00 3.48 C ATOM 425 NH1 ARG A 27 1.536 12.951 -4.862 1.00 4.17 N ATOM 426 NH2 ARG A 27 3.806 13.295 -4.785 1.00 4.33 N ATOM 0 H ARG A 27 0.209 6.681 -1.470 1.00 1.30 H new ATOM 0 HA ARG A 27 1.751 7.013 -3.919 1.00 1.27 H new ATOM 0 HB2 ARG A 27 -0.007 8.548 -3.085 1.00 1.68 H new ATOM 0 HB3 ARG A 27 0.997 8.911 -1.696 1.00 1.68 H new ATOM 0 HG2 ARG A 27 2.705 9.403 -3.847 1.00 2.02 H new ATOM 0 HG3 ARG A 27 1.149 9.946 -4.442 1.00 2.02 H new ATOM 0 HD2 ARG A 27 0.881 11.531 -2.667 1.00 2.40 H new ATOM 0 HD3 ARG A 27 2.094 10.755 -1.667 1.00 2.40 H new ATOM 0 HE ARG A 27 3.782 11.868 -2.814 1.00 2.80 H new ATOM 0 HH11 ARG A 27 0.699 12.496 -4.496 1.00 4.17 H new ATOM 0 HH12 ARG A 27 1.465 13.587 -5.656 1.00 4.17 H new ATOM 0 HH21 ARG A 27 4.715 13.107 -4.362 1.00 4.33 H new ATOM 0 HH22 ARG A 27 3.734 13.931 -5.579 1.00 4.33 H new ATOM 440 N ASN A 28 4.088 7.120 -3.134 1.00 1.48 N ATOM 441 CA ASN A 28 5.467 7.351 -2.739 1.00 1.90 C ATOM 442 C ASN A 28 5.671 8.834 -2.459 1.00 2.07 C ATOM 443 O ASN A 28 4.712 9.600 -2.361 1.00 2.46 O ATOM 444 CB ASN A 28 6.448 6.812 -3.793 1.00 2.52 C ATOM 445 CG ASN A 28 6.624 7.630 -5.075 1.00 2.83 C ATOM 446 OD1 ASN A 28 6.137 8.747 -5.242 1.00 3.28 O ATOM 447 ND2 ASN A 28 7.346 7.057 -6.027 1.00 3.46 N ATOM 0 H ASN A 28 3.968 6.883 -4.119 1.00 1.48 H new ATOM 0 HA ASN A 28 5.677 6.801 -1.822 1.00 1.90 H new ATOM 0 HB2 ASN A 28 7.426 6.709 -3.322 1.00 2.52 H new ATOM 0 HB3 ASN A 28 6.123 5.810 -4.074 1.00 2.52 H new ATOM 0 HD21 ASN A 28 7.503 7.543 -6.910 1.00 3.46 H new ATOM 0 HD22 ASN A 28 7.745 6.130 -5.877 1.00 3.46 H new ATOM 454 N GLY A 29 6.925 9.265 -2.355 1.00 2.32 N ATOM 455 CA GLY A 29 7.203 10.671 -2.193 1.00 2.75 C ATOM 456 C GLY A 29 6.586 11.488 -3.323 1.00 3.47 C ATOM 457 O GLY A 29 5.656 12.268 -3.108 1.00 4.97 O ATOM 0 H GLY A 29 7.748 8.663 -2.381 1.00 2.32 H new ATOM 0 HA2 GLY A 29 6.810 11.014 -1.236 1.00 2.75 H new ATOM 0 HA3 GLY A 29 8.281 10.831 -2.171 1.00 2.75 H new ATOM 461 N LYS A 30 7.163 11.385 -4.516 1.00 2.97 N ATOM 462 CA LYS A 30 7.006 12.333 -5.601 1.00 3.82 C ATOM 463 C LYS A 30 7.361 11.670 -6.919 1.00 2.22 C ATOM 464 O LYS A 30 8.263 12.125 -7.624 1.00 2.10 O ATOM 465 CB LYS A 30 7.829 13.605 -5.362 1.00 5.79 C ATOM 466 CG LYS A 30 7.345 14.433 -4.164 1.00 7.69 C ATOM 467 CD LYS A 30 7.696 15.920 -4.252 1.00 9.84 C ATOM 468 CE LYS A 30 9.199 16.211 -4.192 1.00 10.36 C ATOM 469 NZ LYS A 30 9.939 15.830 -5.415 1.00 10.20 N ATOM 0 H LYS A 30 7.776 10.606 -4.758 1.00 2.97 H new ATOM 0 HA LYS A 30 5.962 12.644 -5.644 1.00 3.82 H new ATOM 0 HB2 LYS A 30 8.872 13.329 -5.205 1.00 5.79 H new ATOM 0 HB3 LYS A 30 7.795 14.224 -6.259 1.00 5.79 H new ATOM 0 HG2 LYS A 30 6.263 14.330 -4.078 1.00 7.69 H new ATOM 0 HG3 LYS A 30 7.778 14.021 -3.252 1.00 7.69 H new ATOM 0 HD2 LYS A 30 7.295 16.323 -5.182 1.00 9.84 H new ATOM 0 HD3 LYS A 30 7.201 16.448 -3.437 1.00 9.84 H new ATOM 0 HE2 LYS A 30 9.345 17.276 -4.009 1.00 10.36 H new ATOM 0 HE3 LYS A 30 9.627 15.680 -3.342 1.00 10.36 H new ATOM 0 HZ1 LYS A 30 10.684 16.531 -5.603 1.00 10.20 H new ATOM 0 HZ2 LYS A 30 10.371 14.893 -5.282 1.00 10.20 H new ATOM 0 HZ3 LYS A 30 9.283 15.797 -6.222 1.00 10.20 H new ATOM 483 N GLY A 31 6.684 10.590 -7.270 1.00 1.70 N ATOM 484 CA GLY A 31 6.868 9.994 -8.576 1.00 1.52 C ATOM 485 C GLY A 31 5.684 9.141 -8.971 1.00 1.28 C ATOM 486 O GLY A 31 5.273 9.138 -10.131 1.00 1.76 O ATOM 0 H GLY A 31 6.008 10.114 -6.673 1.00 1.70 H new ATOM 0 HA2 GLY A 31 7.015 10.779 -9.317 1.00 1.52 H new ATOM 0 HA3 GLY A 31 7.772 9.385 -8.574 1.00 1.52 H new ATOM 490 N GLY A 32 5.146 8.390 -8.025 1.00 1.03 N ATOM 491 CA GLY A 32 4.126 7.421 -8.378 1.00 0.95 C ATOM 492 C GLY A 32 3.617 6.745 -7.128 1.00 0.81 C ATOM 493 O GLY A 32 3.984 7.138 -6.022 1.00 1.02 O ATOM 0 H GLY A 32 5.390 8.430 -7.035 1.00 1.03 H new ATOM 0 HA2 GLY A 32 3.305 7.915 -8.897 1.00 0.95 H new ATOM 0 HA3 GLY A 32 4.536 6.679 -9.064 1.00 0.95 H new ATOM 497 N CYS A 33 2.768 5.737 -7.285 1.00 0.63 N ATOM 498 CA CYS A 33 2.386 4.943 -6.131 1.00 0.56 C ATOM 499 C CYS A 33 3.376 3.813 -5.982 1.00 0.75 C ATOM 500 O CYS A 33 3.882 3.328 -6.990 1.00 1.00 O ATOM 501 CB CYS A 33 0.937 4.466 -6.191 1.00 0.59 C ATOM 502 SG CYS A 33 -0.211 5.800 -5.786 1.00 0.72 S ATOM 0 H CYS A 33 2.344 5.458 -8.170 1.00 0.63 H new ATOM 0 HA CYS A 33 2.423 5.567 -5.238 1.00 0.56 H new ATOM 0 HB2 CYS A 33 0.718 4.086 -7.189 1.00 0.59 H new ATOM 0 HB3 CYS A 33 0.795 3.638 -5.496 1.00 0.59 H new ATOM 507 N ASP A 34 3.709 3.427 -4.758 1.00 0.92 N ATOM 508 CA ASP A 34 4.439 2.199 -4.516 1.00 1.20 C ATOM 509 C ASP A 34 3.405 1.107 -4.275 1.00 1.00 C ATOM 510 O ASP A 34 2.333 1.386 -3.724 1.00 1.59 O ATOM 511 CB ASP A 34 5.394 2.353 -3.324 1.00 1.78 C ATOM 512 CG ASP A 34 6.742 1.745 -3.636 1.00 2.24 C ATOM 513 OD1 ASP A 34 6.793 0.645 -4.222 1.00 2.90 O ATOM 514 OD2 ASP A 34 7.751 2.437 -3.383 1.00 3.15 O ATOM 0 H ASP A 34 3.481 3.954 -3.915 1.00 0.92 H new ATOM 0 HA ASP A 34 5.064 1.942 -5.371 1.00 1.20 H new ATOM 0 HB2 ASP A 34 5.513 3.409 -3.082 1.00 1.78 H new ATOM 0 HB3 ASP A 34 4.967 1.870 -2.445 1.00 1.78 H new ATOM 519 N SER A 35 3.711 -0.115 -4.697 1.00 1.10 N ATOM 520 CA SER A 35 2.897 -1.273 -4.375 1.00 1.04 C ATOM 521 C SER A 35 3.531 -1.884 -3.133 1.00 1.03 C ATOM 522 O SER A 35 4.628 -2.431 -3.227 1.00 1.74 O ATOM 523 CB SER A 35 2.856 -2.274 -5.543 1.00 1.13 C ATOM 524 OG SER A 35 2.820 -1.608 -6.798 1.00 1.92 O ATOM 0 H SER A 35 4.528 -0.326 -5.270 1.00 1.10 H new ATOM 0 HA SER A 35 1.858 -0.995 -4.195 1.00 1.04 H new ATOM 0 HB2 SER A 35 3.731 -2.922 -5.499 1.00 1.13 H new ATOM 0 HB3 SER A 35 1.979 -2.914 -5.444 1.00 1.13 H new ATOM 0 HG SER A 35 1.949 -1.173 -6.913 1.00 1.92 H new ATOM 530 N PHE A 36 2.888 -1.787 -1.978 1.00 1.19 N ATOM 531 CA PHE A 36 3.348 -2.496 -0.798 1.00 1.30 C ATOM 532 C PHE A 36 2.604 -3.800 -0.718 1.00 0.98 C ATOM 533 O PHE A 36 1.590 -4.010 -1.385 1.00 0.98 O ATOM 534 CB PHE A 36 3.015 -1.729 0.481 1.00 1.78 C ATOM 535 CG PHE A 36 3.751 -0.442 0.727 1.00 1.34 C ATOM 536 CD1 PHE A 36 5.098 -0.375 0.330 1.00 1.35 C ATOM 537 CD2 PHE A 36 3.333 0.352 1.810 1.00 2.58 C ATOM 538 CE1 PHE A 36 6.047 0.051 1.263 1.00 2.28 C ATOM 539 CE2 PHE A 36 4.287 0.903 2.663 1.00 3.27 C ATOM 540 CZ PHE A 36 5.615 0.510 2.515 1.00 3.03 C ATOM 0 H PHE A 36 2.049 -1.225 -1.835 1.00 1.19 H new ATOM 0 HA PHE A 36 4.427 -2.625 -0.879 1.00 1.30 H new ATOM 0 HB2 PHE A 36 1.947 -1.510 0.474 1.00 1.78 H new ATOM 0 HB3 PHE A 36 3.200 -2.390 1.328 1.00 1.78 H new ATOM 0 HD1 PHE A 36 5.392 -0.647 -0.673 1.00 1.35 H new ATOM 0 HD2 PHE A 36 2.282 0.533 1.979 1.00 2.58 H new ATOM 0 HE1 PHE A 36 7.100 0.027 1.023 1.00 2.28 H new ATOM 0 HE2 PHE A 36 4.003 1.618 3.421 1.00 3.27 H new ATOM 0 HZ PHE A 36 6.299 0.558 3.349 1.00 3.03 H new ATOM 550 N TRP A 37 3.065 -4.671 0.160 1.00 1.02 N ATOM 551 CA TRP A 37 2.267 -5.696 0.697 1.00 1.01 C ATOM 552 C TRP A 37 2.614 -5.583 2.172 1.00 0.69 C ATOM 553 O TRP A 37 3.798 -5.537 2.505 1.00 0.75 O ATOM 554 CB TRP A 37 2.788 -6.925 0.015 1.00 1.37 C ATOM 555 CG TRP A 37 2.451 -8.139 0.739 1.00 2.15 C ATOM 556 CD1 TRP A 37 3.167 -8.628 1.747 1.00 3.77 C ATOM 557 CD2 TRP A 37 1.397 -9.061 0.471 1.00 2.73 C ATOM 558 NE1 TRP A 37 2.765 -9.942 1.948 1.00 5.34 N ATOM 559 CE2 TRP A 37 1.649 -10.249 1.180 1.00 4.76 C ATOM 560 CE3 TRP A 37 0.362 -9.056 -0.459 1.00 1.86 C ATOM 561 CZ2 TRP A 37 1.002 -11.418 0.776 1.00 5.60 C ATOM 562 CZ3 TRP A 37 -0.438 -10.177 -0.688 1.00 2.66 C ATOM 563 CH2 TRP A 37 -0.210 -11.329 0.074 1.00 4.70 C ATOM 0 H TRP A 37 4.023 -4.665 0.510 1.00 1.02 H new ATOM 0 HA TRP A 37 1.184 -5.681 0.570 1.00 1.01 H new ATOM 0 HB2 TRP A 37 2.378 -6.980 -0.994 1.00 1.37 H new ATOM 0 HB3 TRP A 37 3.871 -6.852 -0.084 1.00 1.37 H new ATOM 0 HD1 TRP A 37 3.924 -8.099 2.308 1.00 3.77 H new ATOM 0 HE1 TRP A 37 3.229 -10.597 2.578 1.00 5.34 H new ATOM 0 HE3 TRP A 37 0.171 -8.155 -1.023 1.00 1.86 H new ATOM 0 HZ2 TRP A 37 1.431 -12.383 1.002 1.00 5.60 H new ATOM 0 HZ3 TRP A 37 -1.216 -10.156 -1.437 1.00 2.66 H new ATOM 0 HH2 TRP A 37 -0.942 -12.122 0.120 1.00 4.70 H new ATOM 574 N ILE A 38 1.624 -5.400 3.032 1.00 0.83 N ATOM 575 CA ILE A 38 1.914 -5.209 4.439 1.00 0.81 C ATOM 576 C ILE A 38 2.391 -6.580 4.980 1.00 0.84 C ATOM 577 O ILE A 38 2.045 -7.618 4.405 1.00 2.17 O ATOM 578 CB ILE A 38 0.606 -4.809 5.143 1.00 1.07 C ATOM 579 CG1 ILE A 38 -0.204 -3.768 4.350 1.00 1.40 C ATOM 580 CG2 ILE A 38 0.945 -4.227 6.522 1.00 1.34 C ATOM 581 CD1 ILE A 38 -1.462 -4.252 3.632 1.00 1.14 C ATOM 0 H ILE A 38 0.634 -5.380 2.786 1.00 0.83 H new ATOM 0 HA ILE A 38 2.668 -4.440 4.606 1.00 0.81 H new ATOM 0 HB ILE A 38 -0.008 -5.706 5.227 1.00 1.07 H new ATOM 0 HG12 ILE A 38 -0.494 -2.973 5.037 1.00 1.40 H new ATOM 0 HG13 ILE A 38 0.457 -3.322 3.607 1.00 1.40 H new ATOM 0 HG21 ILE A 38 0.025 -3.939 7.032 1.00 1.34 H new ATOM 0 HG22 ILE A 38 1.469 -4.977 7.115 1.00 1.34 H new ATOM 0 HG23 ILE A 38 1.582 -3.351 6.401 1.00 1.34 H new ATOM 0 HD11 ILE A 38 -1.931 -3.415 3.115 1.00 1.14 H new ATOM 0 HD12 ILE A 38 -1.194 -5.021 2.908 1.00 1.14 H new ATOM 0 HD13 ILE A 38 -2.160 -4.666 4.360 1.00 1.14 H new ATOM 593 N CYS A 39 3.140 -6.630 6.082 1.00 1.01 N ATOM 594 CA CYS A 39 3.543 -7.895 6.711 1.00 0.83 C ATOM 595 C CYS A 39 2.428 -8.485 7.598 1.00 0.93 C ATOM 596 O CYS A 39 1.431 -7.807 7.846 1.00 1.14 O ATOM 597 CB CYS A 39 4.855 -7.688 7.480 1.00 1.05 C ATOM 598 SG CYS A 39 6.412 -8.032 6.617 1.00 1.29 S ATOM 0 H CYS A 39 3.485 -5.800 6.565 1.00 1.01 H new ATOM 0 HA CYS A 39 3.715 -8.635 5.929 1.00 0.83 H new ATOM 0 HB2 CYS A 39 4.883 -6.653 7.819 1.00 1.05 H new ATOM 0 HB3 CYS A 39 4.822 -8.315 8.371 1.00 1.05 H new ATOM 603 N PRO A 40 2.522 -9.765 8.027 1.00 1.03 N ATOM 604 CA PRO A 40 1.406 -10.474 8.656 1.00 1.34 C ATOM 605 C PRO A 40 1.275 -10.205 10.158 1.00 1.65 C ATOM 606 O PRO A 40 0.169 -10.238 10.701 1.00 1.92 O ATOM 607 CB PRO A 40 1.662 -11.961 8.414 1.00 1.72 C ATOM 608 CG PRO A 40 3.187 -12.041 8.361 1.00 1.52 C ATOM 609 CD PRO A 40 3.594 -10.708 7.730 1.00 1.09 C ATOM 0 HA PRO A 40 0.469 -10.126 8.220 1.00 1.34 H new ATOM 0 HB2 PRO A 40 1.253 -12.577 9.215 1.00 1.72 H new ATOM 0 HB3 PRO A 40 1.207 -12.303 7.484 1.00 1.72 H new ATOM 0 HG2 PRO A 40 3.617 -12.162 9.355 1.00 1.52 H new ATOM 0 HG3 PRO A 40 3.524 -12.888 7.763 1.00 1.52 H new ATOM 0 HD2 PRO A 40 4.542 -10.359 8.139 1.00 1.09 H new ATOM 0 HD3 PRO A 40 3.730 -10.814 6.654 1.00 1.09 H new ATOM 617 N GLU A 41 2.384 -9.975 10.863 1.00 1.86 N ATOM 618 CA GLU A 41 2.315 -9.437 12.209 1.00 2.30 C ATOM 619 C GLU A 41 1.558 -8.112 12.108 1.00 1.99 C ATOM 620 O GLU A 41 0.613 -7.842 12.854 1.00 2.21 O ATOM 621 CB GLU A 41 3.743 -9.261 12.748 1.00 2.78 C ATOM 622 CG GLU A 41 3.711 -8.490 14.068 1.00 3.09 C ATOM 623 CD GLU A 41 5.032 -8.460 14.798 1.00 2.90 C ATOM 624 OE1 GLU A 41 5.857 -9.373 14.607 1.00 3.51 O ATOM 625 OE2 GLU A 41 5.200 -7.568 15.651 1.00 3.41 O ATOM 0 H GLU A 41 3.329 -10.153 10.522 1.00 1.86 H new ATOM 0 HA GLU A 41 1.794 -10.096 12.903 1.00 2.30 H new ATOM 0 HB2 GLU A 41 4.207 -10.236 12.898 1.00 2.78 H new ATOM 0 HB3 GLU A 41 4.352 -8.726 12.019 1.00 2.78 H new ATOM 0 HG2 GLU A 41 3.394 -7.466 13.870 1.00 3.09 H new ATOM 0 HG3 GLU A 41 2.959 -8.936 14.719 1.00 3.09 H new ATOM 632 N ASP A 42 1.968 -7.324 11.121 1.00 1.71 N ATOM 633 CA ASP A 42 1.572 -5.959 10.855 1.00 1.54 C ATOM 634 C ASP A 42 0.187 -5.903 10.200 1.00 1.35 C ATOM 635 O ASP A 42 -0.054 -5.161 9.250 1.00 1.60 O ATOM 636 CB ASP A 42 2.674 -5.317 9.997 1.00 2.09 C ATOM 637 CG ASP A 42 4.054 -5.621 10.556 1.00 3.70 C ATOM 638 OD1 ASP A 42 4.542 -6.745 10.305 1.00 5.24 O ATOM 639 OD2 ASP A 42 4.561 -4.787 11.333 1.00 3.96 O ATOM 0 H ASP A 42 2.642 -7.658 10.432 1.00 1.71 H new ATOM 0 HA ASP A 42 1.471 -5.393 11.781 1.00 1.54 H new ATOM 0 HB2 ASP A 42 2.604 -5.687 8.974 1.00 2.09 H new ATOM 0 HB3 ASP A 42 2.525 -4.238 9.957 1.00 2.09 H new ATOM 644 N HIS A 43 -0.774 -6.645 10.743 1.00 1.65 N ATOM 645 CA HIS A 43 -2.171 -6.537 10.394 1.00 1.68 C ATOM 646 C HIS A 43 -2.722 -5.298 11.086 1.00 2.06 C ATOM 647 O HIS A 43 -3.527 -5.386 12.014 1.00 3.27 O ATOM 648 CB HIS A 43 -2.920 -7.775 10.876 1.00 1.89 C ATOM 649 CG HIS A 43 -2.629 -9.061 10.155 1.00 1.84 C ATOM 650 ND1 HIS A 43 -2.975 -10.301 10.634 1.00 2.38 N ATOM 651 CD2 HIS A 43 -2.135 -9.227 8.886 1.00 1.67 C ATOM 652 CE1 HIS A 43 -2.689 -11.195 9.680 1.00 2.41 C ATOM 653 NE2 HIS A 43 -2.181 -10.598 8.587 1.00 2.03 N ATOM 0 H HIS A 43 -0.589 -7.353 11.454 1.00 1.65 H new ATOM 0 HA HIS A 43 -2.293 -6.459 9.314 1.00 1.68 H new ATOM 0 HB2 HIS A 43 -2.696 -7.919 11.933 1.00 1.89 H new ATOM 0 HB3 HIS A 43 -3.989 -7.577 10.801 1.00 1.89 H new ATOM 0 HD2 HIS A 43 -1.776 -8.444 8.234 1.00 1.67 H new ATOM 0 HE1 HIS A 43 -2.846 -12.259 9.776 1.00 2.41 H new ATOM 0 HE2 HIS A 43 -1.889 -11.048 7.720 1.00 2.03 H new ATOM 661 N THR A 44 -2.360 -4.134 10.569 1.00 1.41 N ATOM 662 CA THR A 44 -2.805 -2.859 11.113 1.00 1.71 C ATOM 663 C THR A 44 -4.230 -2.539 10.601 1.00 1.75 C ATOM 664 O THR A 44 -4.714 -1.419 10.761 1.00 2.24 O ATOM 665 CB THR A 44 -1.696 -1.787 10.895 1.00 1.85 C ATOM 666 OG1 THR A 44 -2.151 -0.457 10.743 1.00 1.84 O ATOM 667 CG2 THR A 44 -0.765 -2.045 9.706 1.00 2.18 C ATOM 0 H THR A 44 -1.748 -4.046 9.758 1.00 1.41 H new ATOM 0 HA THR A 44 -2.929 -2.884 12.196 1.00 1.71 H new ATOM 0 HB THR A 44 -1.157 -1.893 11.836 1.00 1.85 H new ATOM 0 HG1 THR A 44 -3.129 -0.451 10.677 1.00 1.84 H new ATOM 0 HG21 THR A 44 -0.029 -1.244 9.640 1.00 2.18 H new ATOM 0 HG22 THR A 44 -0.253 -2.997 9.845 1.00 2.18 H new ATOM 0 HG23 THR A 44 -1.350 -2.078 8.787 1.00 2.18 H new ATOM 675 N GLY A 45 -4.959 -3.530 10.064 1.00 1.60 N ATOM 676 CA GLY A 45 -6.345 -3.391 9.620 1.00 1.71 C ATOM 677 C GLY A 45 -6.461 -2.262 8.603 1.00 1.83 C ATOM 678 O GLY A 45 -7.420 -1.483 8.576 1.00 2.87 O ATOM 0 H GLY A 45 -4.588 -4.470 9.926 1.00 1.60 H new ATOM 0 HA2 GLY A 45 -6.688 -4.326 9.177 1.00 1.71 H new ATOM 0 HA3 GLY A 45 -6.990 -3.188 10.475 1.00 1.71 H new ATOM 682 N ALA A 46 -5.431 -2.172 7.776 1.00 1.47 N ATOM 683 CA ALA A 46 -5.021 -1.018 7.039 1.00 2.29 C ATOM 684 C ALA A 46 -5.169 -1.448 5.589 1.00 1.77 C ATOM 685 O ALA A 46 -4.342 -2.188 5.058 1.00 2.87 O ATOM 686 CB ALA A 46 -3.606 -0.667 7.493 1.00 4.08 C ATOM 0 H ALA A 46 -4.823 -2.972 7.599 1.00 1.47 H new ATOM 0 HA ALA A 46 -5.597 -0.105 7.189 1.00 2.29 H new ATOM 0 HB1 ALA A 46 -3.257 0.212 6.951 1.00 4.08 H new ATOM 0 HB2 ALA A 46 -3.609 -0.456 8.562 1.00 4.08 H new ATOM 0 HB3 ALA A 46 -2.940 -1.506 7.290 1.00 4.08 H new ATOM 692 N ASP A 47 -6.333 -1.110 5.050 1.00 1.11 N ATOM 693 CA ASP A 47 -6.892 -1.663 3.820 1.00 2.00 C ATOM 694 C ASP A 47 -6.267 -1.061 2.557 1.00 2.19 C ATOM 695 O ASP A 47 -5.744 -1.789 1.714 1.00 3.85 O ATOM 696 CB ASP A 47 -8.408 -1.462 3.836 1.00 2.84 C ATOM 697 CG ASP A 47 -9.057 -2.345 2.799 1.00 4.33 C ATOM 698 OD1 ASP A 47 -9.218 -1.905 1.644 1.00 4.68 O ATOM 699 OD2 ASP A 47 -9.477 -3.453 3.194 1.00 5.71 O ATOM 0 H ASP A 47 -6.942 -0.411 5.476 1.00 1.11 H new ATOM 0 HA ASP A 47 -6.656 -2.727 3.786 1.00 2.00 H new ATOM 0 HB2 ASP A 47 -8.804 -1.696 4.824 1.00 2.84 H new ATOM 0 HB3 ASP A 47 -8.647 -0.417 3.637 1.00 2.84 H new ATOM 704 N TYR A 48 -6.305 0.273 2.472 1.00 1.01 N ATOM 705 CA TYR A 48 -5.642 1.115 1.474 1.00 0.95 C ATOM 706 C TYR A 48 -6.293 1.097 0.101 1.00 0.86 C ATOM 707 O TYR A 48 -7.351 0.507 -0.112 1.00 0.94 O ATOM 708 CB TYR A 48 -4.150 0.795 1.366 1.00 1.18 C ATOM 709 CG TYR A 48 -3.452 1.115 2.646 1.00 2.59 C ATOM 710 CD1 TYR A 48 -3.204 2.453 2.991 1.00 4.13 C ATOM 711 CD2 TYR A 48 -3.155 0.085 3.538 1.00 3.04 C ATOM 712 CE1 TYR A 48 -2.686 2.754 4.259 1.00 5.65 C ATOM 713 CE2 TYR A 48 -2.546 0.390 4.757 1.00 4.67 C ATOM 714 CZ TYR A 48 -2.330 1.724 5.131 1.00 5.83 C ATOM 715 OH TYR A 48 -1.565 2.037 6.211 1.00 7.50 O ATOM 0 H TYR A 48 -6.835 0.829 3.143 1.00 1.01 H new ATOM 0 HA TYR A 48 -5.762 2.132 1.848 1.00 0.95 H new ATOM 0 HB2 TYR A 48 -4.015 -0.259 1.125 1.00 1.18 H new ATOM 0 HB3 TYR A 48 -3.707 1.367 0.551 1.00 1.18 H new ATOM 0 HD1 TYR A 48 -3.410 3.244 2.286 1.00 4.13 H new ATOM 0 HD2 TYR A 48 -3.394 -0.938 3.288 1.00 3.04 H new ATOM 0 HE1 TYR A 48 -2.562 3.784 4.561 1.00 5.65 H new ATOM 0 HE2 TYR A 48 -2.239 -0.408 5.417 1.00 4.67 H new ATOM 0 HH TYR A 48 -1.008 1.267 6.451 1.00 7.50 H new ATOM 725 N TYR A 49 -5.657 1.795 -0.837 1.00 0.84 N ATOM 726 CA TYR A 49 -5.990 1.701 -2.233 1.00 0.80 C ATOM 727 C TYR A 49 -5.773 0.260 -2.663 1.00 0.74 C ATOM 728 O TYR A 49 -4.713 -0.322 -2.433 1.00 0.80 O ATOM 729 CB TYR A 49 -5.152 2.672 -3.060 1.00 0.84 C ATOM 730 CG TYR A 49 -5.404 4.118 -2.703 1.00 0.92 C ATOM 731 CD1 TYR A 49 -4.781 4.682 -1.573 1.00 0.98 C ATOM 732 CD2 TYR A 49 -6.456 4.801 -3.333 1.00 1.41 C ATOM 733 CE1 TYR A 49 -5.322 5.832 -0.978 1.00 1.16 C ATOM 734 CE2 TYR A 49 -6.942 5.993 -2.780 1.00 1.37 C ATOM 735 CZ TYR A 49 -6.433 6.460 -1.558 1.00 1.04 C ATOM 736 OH TYR A 49 -7.083 7.448 -0.884 1.00 1.26 O ATOM 0 H TYR A 49 -4.894 2.442 -0.636 1.00 0.84 H new ATOM 0 HA TYR A 49 -7.031 1.979 -2.397 1.00 0.80 H new ATOM 0 HB2 TYR A 49 -4.095 2.446 -2.916 1.00 0.84 H new ATOM 0 HB3 TYR A 49 -5.368 2.521 -4.118 1.00 0.84 H new ATOM 0 HD1 TYR A 49 -3.889 4.230 -1.165 1.00 0.98 H new ATOM 0 HD2 TYR A 49 -6.889 4.409 -4.241 1.00 1.41 H new ATOM 0 HE1 TYR A 49 -4.884 6.232 -0.076 1.00 1.16 H new ATOM 0 HE2 TYR A 49 -7.709 6.553 -3.294 1.00 1.37 H new ATOM 0 HH TYR A 49 -7.829 7.778 -1.427 1.00 1.26 H new ATOM 746 N SER A 50 -6.817 -0.281 -3.265 1.00 0.79 N ATOM 747 CA SER A 50 -6.963 -1.637 -3.725 1.00 0.85 C ATOM 748 C SER A 50 -6.137 -1.877 -4.986 1.00 0.82 C ATOM 749 O SER A 50 -5.670 -2.992 -5.201 1.00 1.07 O ATOM 750 CB SER A 50 -8.464 -1.812 -3.994 1.00 1.32 C ATOM 751 OG SER A 50 -8.991 -0.560 -4.437 1.00 1.61 O ATOM 0 H SER A 50 -7.653 0.271 -3.458 1.00 0.79 H new ATOM 0 HA SER A 50 -6.602 -2.358 -2.992 1.00 0.85 H new ATOM 0 HB2 SER A 50 -8.627 -2.581 -4.749 1.00 1.32 H new ATOM 0 HB3 SER A 50 -8.976 -2.140 -3.089 1.00 1.32 H new ATOM 0 HG SER A 50 -9.481 -0.133 -3.703 1.00 1.61 H new ATOM 757 N SER A 51 -5.983 -0.863 -5.840 1.00 0.85 N ATOM 758 CA SER A 51 -5.290 -0.976 -7.114 1.00 1.04 C ATOM 759 C SER A 51 -4.353 0.216 -7.321 1.00 0.89 C ATOM 760 O SER A 51 -4.602 1.317 -6.819 1.00 0.79 O ATOM 761 CB SER A 51 -6.328 -1.097 -8.236 1.00 1.30 C ATOM 762 OG SER A 51 -7.385 -0.176 -8.031 1.00 1.38 O ATOM 0 H SER A 51 -6.344 0.073 -5.658 1.00 0.85 H new ATOM 0 HA SER A 51 -4.668 -1.871 -7.124 1.00 1.04 H new ATOM 0 HB2 SER A 51 -5.855 -0.909 -9.200 1.00 1.30 H new ATOM 0 HB3 SER A 51 -6.723 -2.113 -8.267 1.00 1.30 H new ATOM 0 HG SER A 51 -8.040 -0.263 -8.755 1.00 1.38 H new ATOM 768 N TYR A 52 -3.275 -0.002 -8.078 1.00 0.99 N ATOM 769 CA TYR A 52 -2.302 1.027 -8.403 1.00 0.91 C ATOM 770 C TYR A 52 -3.003 2.214 -9.043 1.00 0.84 C ATOM 771 O TYR A 52 -2.779 3.348 -8.637 1.00 0.73 O ATOM 772 CB TYR A 52 -1.215 0.492 -9.346 1.00 1.13 C ATOM 773 CG TYR A 52 -0.102 1.483 -9.631 1.00 1.20 C ATOM 774 CD1 TYR A 52 -0.294 2.533 -10.552 1.00 1.29 C ATOM 775 CD2 TYR A 52 1.140 1.351 -8.986 1.00 1.30 C ATOM 776 CE1 TYR A 52 0.712 3.493 -10.756 1.00 1.44 C ATOM 777 CE2 TYR A 52 2.174 2.256 -9.270 1.00 1.42 C ATOM 778 CZ TYR A 52 1.946 3.360 -10.105 1.00 1.47 C ATOM 779 OH TYR A 52 2.887 4.341 -10.230 1.00 1.71 O ATOM 0 H TYR A 52 -3.057 -0.912 -8.484 1.00 0.99 H new ATOM 0 HA TYR A 52 -1.820 1.341 -7.477 1.00 0.91 H new ATOM 0 HB2 TYR A 52 -0.783 -0.409 -8.911 1.00 1.13 H new ATOM 0 HB3 TYR A 52 -1.678 0.200 -10.289 1.00 1.13 H new ATOM 0 HD1 TYR A 52 -1.220 2.600 -11.104 1.00 1.29 H new ATOM 0 HD2 TYR A 52 1.298 0.555 -8.274 1.00 1.30 H new ATOM 0 HE1 TYR A 52 0.534 4.332 -11.413 1.00 1.44 H new ATOM 0 HE2 TYR A 52 3.154 2.101 -8.842 1.00 1.42 H new ATOM 0 HH TYR A 52 3.685 4.096 -9.716 1.00 1.71 H new ATOM 789 N ARG A 53 -3.790 1.980 -10.093 1.00 1.04 N ATOM 790 CA ARG A 53 -4.327 3.083 -10.871 1.00 1.20 C ATOM 791 C ARG A 53 -5.197 3.990 -10.005 1.00 1.11 C ATOM 792 O ARG A 53 -5.049 5.210 -10.078 1.00 1.18 O ATOM 793 CB ARG A 53 -5.039 2.594 -12.143 1.00 1.58 C ATOM 794 CG ARG A 53 -4.663 3.491 -13.330 1.00 2.68 C ATOM 795 CD ARG A 53 -3.204 3.257 -13.766 1.00 4.62 C ATOM 796 NE ARG A 53 -2.473 4.516 -13.988 1.00 5.96 N ATOM 797 CZ ARG A 53 -1.163 4.606 -14.253 1.00 7.85 C ATOM 798 NH1 ARG A 53 -0.379 3.532 -14.160 1.00 8.66 N ATOM 799 NH2 ARG A 53 -0.660 5.776 -14.630 1.00 9.30 N ATOM 0 H ARG A 53 -4.063 1.052 -10.416 1.00 1.04 H new ATOM 0 HA ARG A 53 -3.492 3.691 -11.218 1.00 1.20 H new ATOM 0 HB2 ARG A 53 -4.759 1.562 -12.353 1.00 1.58 H new ATOM 0 HB3 ARG A 53 -6.119 2.607 -11.994 1.00 1.58 H new ATOM 0 HG2 ARG A 53 -5.332 3.290 -14.167 1.00 2.68 H new ATOM 0 HG3 ARG A 53 -4.800 4.537 -13.056 1.00 2.68 H new ATOM 0 HD2 ARG A 53 -2.690 2.672 -13.004 1.00 4.62 H new ATOM 0 HD3 ARG A 53 -3.192 2.667 -14.683 1.00 4.62 H new ATOM 0 HE ARG A 53 -3.004 5.385 -13.936 1.00 5.96 H new ATOM 0 HH11 ARG A 53 -0.776 2.633 -13.885 1.00 8.66 H new ATOM 0 HH12 ARG A 53 0.618 3.609 -14.363 1.00 8.66 H new ATOM 0 HH21 ARG A 53 -1.269 6.590 -14.714 1.00 9.30 H new ATOM 0 HH22 ARG A 53 0.336 5.861 -14.835 1.00 9.30 H new ATOM 813 N ASP A 54 -6.057 3.418 -9.155 1.00 1.09 N ATOM 814 CA ASP A 54 -6.763 4.240 -8.183 1.00 1.15 C ATOM 815 C ASP A 54 -5.824 4.982 -7.260 1.00 0.93 C ATOM 816 O ASP A 54 -6.030 6.177 -7.085 1.00 0.93 O ATOM 817 CB ASP A 54 -7.872 3.534 -7.385 1.00 1.36 C ATOM 818 CG ASP A 54 -9.270 3.797 -7.914 1.00 1.82 C ATOM 819 OD1 ASP A 54 -9.521 4.910 -8.433 1.00 2.85 O ATOM 820 OD2 ASP A 54 -10.151 2.945 -7.708 1.00 2.20 O ATOM 0 H ASP A 54 -6.272 2.422 -9.123 1.00 1.09 H new ATOM 0 HA ASP A 54 -7.286 4.963 -8.810 1.00 1.15 H new ATOM 0 HB2 ASP A 54 -7.686 2.460 -7.395 1.00 1.36 H new ATOM 0 HB3 ASP A 54 -7.820 3.857 -6.345 1.00 1.36 H new ATOM 825 N CYS A 55 -4.828 4.332 -6.655 1.00 0.77 N ATOM 826 CA CYS A 55 -3.875 5.060 -5.821 1.00 0.63 C ATOM 827 C CYS A 55 -3.283 6.258 -6.556 1.00 0.54 C ATOM 828 O CYS A 55 -3.300 7.388 -6.065 1.00 0.59 O ATOM 829 CB CYS A 55 -2.766 4.125 -5.356 1.00 0.56 C ATOM 830 SG CYS A 55 -1.513 4.965 -4.381 1.00 0.60 S ATOM 0 H CYS A 55 -4.663 3.328 -6.724 1.00 0.77 H new ATOM 0 HA CYS A 55 -4.414 5.439 -4.953 1.00 0.63 H new ATOM 0 HB2 CYS A 55 -3.200 3.319 -4.765 1.00 0.56 H new ATOM 0 HB3 CYS A 55 -2.296 3.665 -6.225 1.00 0.56 H new ATOM 835 N PHE A 56 -2.778 6.003 -7.760 1.00 0.56 N ATOM 836 CA PHE A 56 -2.148 6.996 -8.603 1.00 0.60 C ATOM 837 C PHE A 56 -3.123 8.148 -8.801 1.00 0.71 C ATOM 838 O PHE A 56 -2.853 9.286 -8.444 1.00 0.69 O ATOM 839 CB PHE A 56 -1.727 6.350 -9.930 1.00 0.77 C ATOM 840 CG PHE A 56 -0.833 7.228 -10.780 1.00 0.86 C ATOM 841 CD1 PHE A 56 -1.396 8.241 -11.578 1.00 1.11 C ATOM 842 CD2 PHE A 56 0.567 7.110 -10.686 1.00 0.89 C ATOM 843 CE1 PHE A 56 -0.566 9.144 -12.260 1.00 1.32 C ATOM 844 CE2 PHE A 56 1.397 8.004 -11.383 1.00 1.01 C ATOM 845 CZ PHE A 56 0.829 9.042 -12.140 1.00 1.23 C ATOM 0 H PHE A 56 -2.800 5.074 -8.180 1.00 0.56 H new ATOM 0 HA PHE A 56 -1.244 7.391 -8.139 1.00 0.60 H new ATOM 0 HB2 PHE A 56 -1.208 5.415 -9.720 1.00 0.77 H new ATOM 0 HB3 PHE A 56 -2.621 6.097 -10.500 1.00 0.77 H new ATOM 0 HD1 PHE A 56 -2.469 8.324 -11.666 1.00 1.11 H new ATOM 0 HD2 PHE A 56 1.003 6.332 -10.078 1.00 0.89 H new ATOM 0 HE1 PHE A 56 -1.000 9.917 -12.877 1.00 1.32 H new ATOM 0 HE2 PHE A 56 2.470 7.893 -11.337 1.00 1.01 H new ATOM 0 HZ PHE A 56 1.466 9.763 -12.630 1.00 1.23 H new ATOM 855 N ASN A 57 -4.302 7.862 -9.335 1.00 0.93 N ATOM 856 CA ASN A 57 -5.252 8.915 -9.656 1.00 1.10 C ATOM 857 C ASN A 57 -5.802 9.576 -8.399 1.00 1.15 C ATOM 858 O ASN A 57 -6.213 10.741 -8.414 1.00 1.31 O ATOM 859 CB ASN A 57 -6.416 8.341 -10.470 1.00 1.33 C ATOM 860 CG ASN A 57 -6.018 7.751 -11.818 1.00 2.21 C ATOM 861 OD1 ASN A 57 -4.993 8.100 -12.400 1.00 3.39 O ATOM 862 ND2 ASN A 57 -6.822 6.833 -12.339 1.00 2.34 N ATOM 0 H ASN A 57 -4.621 6.918 -9.553 1.00 0.93 H new ATOM 0 HA ASN A 57 -4.722 9.668 -10.239 1.00 1.10 H new ATOM 0 HB2 ASN A 57 -6.908 7.567 -9.880 1.00 1.33 H new ATOM 0 HB3 ASN A 57 -7.150 9.130 -10.636 1.00 1.33 H new ATOM 0 HD21 ASN A 57 -6.594 6.405 -13.236 1.00 2.34 H new ATOM 0 HD22 ASN A 57 -7.669 6.555 -11.842 1.00 2.34 H new ATOM 869 N ALA A 58 -5.805 8.853 -7.286 1.00 1.09 N ATOM 870 CA ALA A 58 -6.333 9.360 -6.043 1.00 1.22 C ATOM 871 C ALA A 58 -5.384 10.419 -5.512 1.00 1.24 C ATOM 872 O ALA A 58 -5.851 11.394 -4.922 1.00 1.60 O ATOM 873 CB ALA A 58 -6.476 8.245 -5.004 1.00 1.19 C ATOM 0 H ALA A 58 -5.441 7.902 -7.228 1.00 1.09 H new ATOM 0 HA ALA A 58 -7.322 9.781 -6.227 1.00 1.22 H new ATOM 0 HB1 ALA A 58 -6.876 8.659 -4.079 1.00 1.19 H new ATOM 0 HB2 ALA A 58 -7.154 7.480 -5.382 1.00 1.19 H new ATOM 0 HB3 ALA A 58 -5.500 7.801 -4.810 1.00 1.19 H new ATOM 879 N CYS A 59 -4.079 10.212 -5.697 1.00 1.01 N ATOM 880 CA CYS A 59 -3.097 10.848 -4.835 1.00 1.01 C ATOM 881 C CYS A 59 -1.793 11.257 -5.535 1.00 0.87 C ATOM 882 O CYS A 59 -0.877 11.718 -4.853 1.00 1.11 O ATOM 883 CB CYS A 59 -2.837 9.843 -3.711 1.00 1.28 C ATOM 884 SG CYS A 59 -2.131 10.487 -2.191 1.00 1.66 S ATOM 0 H CYS A 59 -3.687 9.617 -6.427 1.00 1.01 H new ATOM 0 HA CYS A 59 -3.491 11.798 -4.474 1.00 1.01 H new ATOM 0 HB2 CYS A 59 -3.781 9.356 -3.467 1.00 1.28 H new ATOM 0 HB3 CYS A 59 -2.170 9.071 -4.094 1.00 1.28 H new ATOM 889 N ILE A 60 -1.677 11.133 -6.866 1.00 0.79 N ATOM 890 CA ILE A 60 -0.536 11.628 -7.640 1.00 0.84 C ATOM 891 C ILE A 60 -1.049 12.706 -8.585 1.00 1.03 C ATOM 892 O ILE A 60 -0.394 13.760 -8.707 1.00 2.26 O ATOM 893 CB ILE A 60 0.160 10.502 -8.434 1.00 0.83 C ATOM 894 CG1 ILE A 60 0.715 9.403 -7.514 1.00 0.76 C ATOM 895 CG2 ILE A 60 1.289 11.050 -9.326 1.00 0.98 C ATOM 896 CD1 ILE A 60 2.045 9.789 -6.862 1.00 1.01 C ATOM 0 H ILE A 60 -2.386 10.678 -7.441 1.00 0.79 H new ATOM 0 HA ILE A 60 0.212 12.032 -6.958 1.00 0.84 H new ATOM 0 HB ILE A 60 -0.607 10.061 -9.070 1.00 0.83 H new ATOM 0 HG12 ILE A 60 -0.016 9.184 -6.735 1.00 0.76 H new ATOM 0 HG13 ILE A 60 0.850 8.488 -8.090 1.00 0.76 H new ATOM 0 HG21 ILE A 60 1.755 10.228 -9.869 1.00 0.98 H new ATOM 0 HG22 ILE A 60 0.876 11.766 -10.036 1.00 0.98 H new ATOM 0 HG23 ILE A 60 2.036 11.544 -8.705 1.00 0.98 H new ATOM 0 HD11 ILE A 60 2.387 8.974 -6.224 1.00 1.01 H new ATOM 0 HD12 ILE A 60 2.788 9.980 -7.636 1.00 1.01 H new ATOM 0 HD13 ILE A 60 1.908 10.688 -6.261 1.00 1.01 H new