USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 412 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 24 ASN : amide:sc= 1.67 K(o=2.5,f=-7.6!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.85 K(o=2.5,f=-8.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0545 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.418 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.8!) USER MOD Single : A 44 ASN : amide:sc= -0.513 K(o=-0.51,f=-5.2!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -91:sc= 1.26 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 153:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.574 5.214 10.847 1.00 1.15 N ATOM 26 CA PRO A 2 -8.258 5.871 9.747 1.00 1.05 C ATOM 27 C PRO A 2 -8.905 4.860 8.802 1.00 0.84 C ATOM 28 O PRO A 2 -8.538 3.686 8.781 1.00 0.84 O ATOM 29 CB PRO A 2 -7.195 6.664 8.993 1.00 1.08 C ATOM 30 CG PRO A 2 -5.869 6.005 9.378 1.00 1.12 C ATOM 31 CD PRO A 2 -6.131 5.259 10.686 1.00 1.17 C ATOM 0 HA PRO A 2 -9.056 6.508 10.128 1.00 1.05 H new ATOM 0 HB2 PRO A 2 -7.360 6.622 7.916 1.00 1.08 H new ATOM 0 HB3 PRO A 2 -7.211 7.716 9.277 1.00 1.08 H new ATOM 0 HG2 PRO A 2 -5.533 5.320 8.599 1.00 1.12 H new ATOM 0 HG3 PRO A 2 -5.085 6.752 9.505 1.00 1.12 H new ATOM 0 HD2 PRO A 2 -5.712 4.253 10.651 1.00 1.17 H new ATOM 0 HD3 PRO A 2 -5.662 5.771 11.526 1.00 1.17 H new ATOM 39 N ASP A 3 -9.829 5.364 7.983 1.00 0.75 N ATOM 40 CA ASP A 3 -10.529 4.601 6.964 1.00 0.64 C ATOM 41 C ASP A 3 -9.613 4.240 5.792 1.00 0.52 C ATOM 42 O ASP A 3 -9.695 3.146 5.233 1.00 0.47 O ATOM 43 CB ASP A 3 -11.733 5.422 6.498 1.00 0.71 C ATOM 44 CG ASP A 3 -12.536 4.642 5.471 1.00 2.19 C ATOM 45 OD1 ASP A 3 -13.262 3.723 5.909 1.00 3.28 O ATOM 46 OD2 ASP A 3 -12.401 4.985 4.278 1.00 3.33 O ATOM 0 H ASP A 3 -10.115 6.343 8.016 1.00 0.75 H new ATOM 0 HA ASP A 3 -10.865 3.654 7.387 1.00 0.64 H new ATOM 0 HB2 ASP A 3 -12.364 5.671 7.351 1.00 0.71 H new ATOM 0 HB3 ASP A 3 -11.395 6.364 6.066 1.00 0.71 H new ATOM 51 N PHE A 4 -8.677 5.128 5.442 1.00 0.56 N ATOM 52 CA PHE A 4 -7.818 4.856 4.293 1.00 0.56 C ATOM 53 C PHE A 4 -6.945 3.619 4.528 1.00 0.51 C ATOM 54 O PHE A 4 -6.511 2.978 3.574 1.00 0.52 O ATOM 55 CB PHE A 4 -6.981 6.078 3.892 1.00 0.68 C ATOM 56 CG PHE A 4 -5.832 6.402 4.826 1.00 0.76 C ATOM 57 CD1 PHE A 4 -4.647 5.643 4.779 1.00 0.80 C ATOM 58 CD2 PHE A 4 -5.982 7.400 5.805 1.00 0.91 C ATOM 59 CE1 PHE A 4 -3.691 5.768 5.801 1.00 0.97 C ATOM 60 CE2 PHE A 4 -5.004 7.557 6.802 1.00 1.13 C ATOM 61 CZ PHE A 4 -3.886 6.706 6.831 1.00 1.13 C ATOM 0 H PHE A 4 -8.500 6.011 5.921 1.00 0.56 H new ATOM 0 HA PHE A 4 -8.473 4.638 3.449 1.00 0.56 H new ATOM 0 HB2 PHE A 4 -6.581 5.913 2.892 1.00 0.68 H new ATOM 0 HB3 PHE A 4 -7.638 6.946 3.833 1.00 0.68 H new ATOM 0 HD1 PHE A 4 -4.473 4.964 3.957 1.00 0.80 H new ATOM 0 HD2 PHE A 4 -6.848 8.045 5.791 1.00 0.91 H new ATOM 0 HE1 PHE A 4 -2.809 5.145 5.796 1.00 0.97 H new ATOM 0 HE2 PHE A 4 -5.112 8.332 7.546 1.00 1.13 H new ATOM 0 HZ PHE A 4 -3.177 6.772 7.643 1.00 1.13 H new ATOM 71 N CYS A 5 -6.688 3.250 5.792 1.00 0.52 N ATOM 72 CA CYS A 5 -5.937 2.035 6.083 1.00 0.56 C ATOM 73 C CYS A 5 -6.590 0.800 5.464 1.00 0.48 C ATOM 74 O CYS A 5 -5.916 -0.216 5.330 1.00 0.68 O ATOM 75 CB CYS A 5 -5.754 1.803 7.587 1.00 0.77 C ATOM 76 SG CYS A 5 -4.462 2.781 8.389 1.00 1.70 S ATOM 0 H CYS A 5 -6.988 3.773 6.615 1.00 0.52 H new ATOM 0 HA CYS A 5 -4.955 2.185 5.634 1.00 0.56 H new ATOM 0 HB2 CYS A 5 -6.701 2.011 8.084 1.00 0.77 H new ATOM 0 HB3 CYS A 5 -5.535 0.747 7.748 1.00 0.77 H new ATOM 81 N LEU A 6 -7.884 0.856 5.120 1.00 0.39 N ATOM 82 CA LEU A 6 -8.590 -0.291 4.574 1.00 0.39 C ATOM 83 C LEU A 6 -8.733 -0.192 3.041 1.00 0.40 C ATOM 84 O LEU A 6 -9.476 -0.981 2.459 1.00 0.53 O ATOM 85 CB LEU A 6 -9.940 -0.469 5.297 1.00 0.43 C ATOM 86 CG LEU A 6 -9.868 -0.356 6.843 1.00 0.49 C ATOM 87 CD1 LEU A 6 -10.417 0.986 7.338 1.00 0.60 C ATOM 88 CD2 LEU A 6 -10.619 -1.493 7.549 1.00 0.58 C ATOM 0 H LEU A 6 -8.459 1.693 5.215 1.00 0.39 H new ATOM 0 HA LEU A 6 -8.002 -1.191 4.756 1.00 0.39 H new ATOM 0 HB2 LEU A 6 -10.638 0.280 4.924 1.00 0.43 H new ATOM 0 HB3 LEU A 6 -10.350 -1.445 5.036 1.00 0.43 H new ATOM 0 HG LEU A 6 -8.810 -0.430 7.095 1.00 0.49 H new ATOM 0 HD11 LEU A 6 -10.350 1.028 8.425 1.00 0.60 H new ATOM 0 HD12 LEU A 6 -9.833 1.799 6.907 1.00 0.60 H new ATOM 0 HD13 LEU A 6 -11.459 1.087 7.035 1.00 0.60 H new ATOM 0 HD21 LEU A 6 -10.538 -1.367 8.629 1.00 0.58 H new ATOM 0 HD22 LEU A 6 -11.669 -1.470 7.259 1.00 0.58 H new ATOM 0 HD23 LEU A 6 -10.184 -2.450 7.261 1.00 0.58 H new ATOM 100 N GLU A 7 -8.030 0.740 2.370 1.00 0.37 N ATOM 101 CA GLU A 7 -8.023 0.819 0.904 1.00 0.44 C ATOM 102 C GLU A 7 -7.429 -0.460 0.277 1.00 0.38 C ATOM 103 O GLU A 7 -6.678 -1.178 0.940 1.00 0.65 O ATOM 104 CB GLU A 7 -7.213 2.039 0.422 1.00 0.74 C ATOM 105 CG GLU A 7 -8.031 3.232 -0.084 1.00 1.43 C ATOM 106 CD GLU A 7 -7.130 4.244 -0.807 1.00 1.54 C ATOM 107 OE1 GLU A 7 -6.244 4.821 -0.132 1.00 2.28 O ATOM 108 OE2 GLU A 7 -7.317 4.408 -2.034 1.00 2.33 O ATOM 0 H GLU A 7 -7.458 1.451 2.826 1.00 0.37 H new ATOM 0 HA GLU A 7 -9.060 0.923 0.584 1.00 0.44 H new ATOM 0 HB2 GLU A 7 -6.582 2.379 1.244 1.00 0.74 H new ATOM 0 HB3 GLU A 7 -6.547 1.715 -0.378 1.00 0.74 H new ATOM 0 HG2 GLU A 7 -8.810 2.883 -0.762 1.00 1.43 H new ATOM 0 HG3 GLU A 7 -8.531 3.717 0.754 1.00 1.43 H new ATOM 115 N PRO A 8 -7.727 -0.733 -1.007 1.00 0.48 N ATOM 116 CA PRO A 8 -7.090 -1.783 -1.787 1.00 0.49 C ATOM 117 C PRO A 8 -5.815 -1.262 -2.483 1.00 0.50 C ATOM 118 O PRO A 8 -5.677 -0.058 -2.704 1.00 0.55 O ATOM 119 CB PRO A 8 -8.148 -2.180 -2.819 1.00 0.59 C ATOM 120 CG PRO A 8 -8.868 -0.862 -3.105 1.00 0.73 C ATOM 121 CD PRO A 8 -8.756 -0.075 -1.796 1.00 0.78 C ATOM 0 HA PRO A 8 -6.772 -2.622 -1.169 1.00 0.49 H new ATOM 0 HB2 PRO A 8 -7.696 -2.596 -3.720 1.00 0.59 H new ATOM 0 HB3 PRO A 8 -8.830 -2.935 -2.427 1.00 0.59 H new ATOM 0 HG2 PRO A 8 -8.402 -0.326 -3.932 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -9.909 -1.030 -3.380 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -8.491 0.965 -1.989 1.00 0.78 H new ATOM 0 HD3 PRO A 8 -9.708 -0.068 -1.265 1.00 0.78 H new ATOM 129 N PRO A 9 -4.899 -2.163 -2.877 1.00 0.51 N ATOM 130 CA PRO A 9 -3.627 -1.799 -3.484 1.00 0.55 C ATOM 131 C PRO A 9 -3.812 -1.271 -4.917 1.00 0.66 C ATOM 132 O PRO A 9 -3.889 -2.042 -5.875 1.00 0.80 O ATOM 133 CB PRO A 9 -2.783 -3.075 -3.438 1.00 0.58 C ATOM 134 CG PRO A 9 -3.785 -4.222 -3.360 1.00 0.57 C ATOM 135 CD PRO A 9 -5.006 -3.601 -2.688 1.00 0.52 C ATOM 0 HA PRO A 9 -3.139 -0.983 -2.950 1.00 0.55 H new ATOM 0 HB2 PRO A 9 -2.154 -3.162 -4.324 1.00 0.58 H new ATOM 0 HB3 PRO A 9 -2.118 -3.075 -2.574 1.00 0.58 H new ATOM 0 HG2 PRO A 9 -4.028 -4.608 -4.350 1.00 0.57 H new ATOM 0 HG3 PRO A 9 -3.392 -5.057 -2.780 1.00 0.57 H new ATOM 0 HD2 PRO A 9 -5.927 -3.982 -3.130 1.00 0.52 H new ATOM 0 HD3 PRO A 9 -5.034 -3.851 -1.627 1.00 0.52 H new ATOM 143 N TYR A 10 -3.846 0.054 -5.077 1.00 0.68 N ATOM 144 CA TYR A 10 -4.105 0.706 -6.354 1.00 0.73 C ATOM 145 C TYR A 10 -2.820 0.826 -7.188 1.00 0.69 C ATOM 146 O TYR A 10 -2.020 1.730 -6.956 1.00 0.81 O ATOM 147 CB TYR A 10 -4.733 2.080 -6.074 1.00 0.81 C ATOM 148 CG TYR A 10 -5.576 2.631 -7.206 1.00 1.00 C ATOM 149 CD1 TYR A 10 -6.815 2.026 -7.489 1.00 1.61 C ATOM 150 CD2 TYR A 10 -5.181 3.780 -7.916 1.00 1.12 C ATOM 151 CE1 TYR A 10 -7.666 2.578 -8.457 1.00 2.21 C ATOM 152 CE2 TYR A 10 -6.042 4.341 -8.876 1.00 1.68 C ATOM 153 CZ TYR A 10 -7.302 3.765 -9.113 1.00 2.22 C ATOM 154 OH TYR A 10 -8.199 4.393 -9.922 1.00 2.93 O ATOM 0 H TYR A 10 -3.692 0.709 -4.310 1.00 0.68 H new ATOM 0 HA TYR A 10 -4.797 0.106 -6.944 1.00 0.73 H new ATOM 0 HB2 TYR A 10 -5.352 2.006 -5.180 1.00 0.81 H new ATOM 0 HB3 TYR A 10 -3.937 2.790 -5.853 1.00 0.81 H new ATOM 0 HD1 TYR A 10 -7.111 1.133 -6.958 1.00 1.61 H new ATOM 0 HD2 TYR A 10 -4.218 4.230 -7.724 1.00 1.12 H new ATOM 0 HE1 TYR A 10 -8.600 2.091 -8.698 1.00 2.21 H new ATOM 0 HE2 TYR A 10 -5.735 5.215 -9.431 1.00 1.68 H new ATOM 0 HH TYR A 10 -7.791 5.200 -10.299 1.00 2.93 H new ATOM 164 N THR A 11 -2.616 -0.064 -8.171 1.00 0.62 N ATOM 165 CA THR A 11 -1.442 -0.009 -9.050 1.00 0.56 C ATOM 166 C THR A 11 -1.420 1.303 -9.832 1.00 0.60 C ATOM 167 O THR A 11 -0.352 1.883 -10.031 1.00 0.66 O ATOM 168 CB THR A 11 -1.369 -1.255 -9.963 1.00 0.53 C ATOM 169 OG1 THR A 11 -0.761 -2.308 -9.254 1.00 0.62 O ATOM 170 CG2 THR A 11 -0.505 -1.131 -11.220 1.00 0.49 C ATOM 0 H THR A 11 -3.253 -0.833 -8.376 1.00 0.62 H new ATOM 0 HA THR A 11 -0.542 -0.028 -8.436 1.00 0.56 H new ATOM 0 HB THR A 11 -2.406 -1.407 -10.261 1.00 0.53 H new ATOM 0 HG1 THR A 11 -0.712 -3.102 -9.826 1.00 0.62 H new ATOM 0 HG21 THR A 11 -0.535 -2.068 -11.776 1.00 0.49 H new ATOM 0 HG22 THR A 11 -0.888 -0.325 -11.846 1.00 0.49 H new ATOM 0 HG23 THR A 11 0.524 -0.911 -10.934 1.00 0.49 H new ATOM 178 N GLY A 12 -2.602 1.751 -10.261 1.00 0.66 N ATOM 179 CA GLY A 12 -2.775 2.901 -11.131 1.00 0.76 C ATOM 180 C GLY A 12 -2.834 2.436 -12.584 1.00 0.64 C ATOM 181 O GLY A 12 -2.506 1.290 -12.882 1.00 0.71 O ATOM 0 H GLY A 12 -3.484 1.308 -10.002 1.00 0.66 H new ATOM 0 HA2 GLY A 12 -3.690 3.433 -10.871 1.00 0.76 H new ATOM 0 HA3 GLY A 12 -1.950 3.601 -10.995 1.00 0.76 H new ATOM 185 N PRO A 13 -3.250 3.314 -13.505 1.00 0.70 N ATOM 186 CA PRO A 13 -3.350 2.971 -14.910 1.00 0.82 C ATOM 187 C PRO A 13 -1.970 2.893 -15.591 1.00 0.89 C ATOM 188 O PRO A 13 -1.917 2.572 -16.777 1.00 1.92 O ATOM 189 CB PRO A 13 -4.269 4.048 -15.506 1.00 1.02 C ATOM 190 CG PRO A 13 -4.019 5.271 -14.622 1.00 1.04 C ATOM 191 CD PRO A 13 -3.738 4.659 -13.247 1.00 0.91 C ATOM 0 HA PRO A 13 -3.762 1.974 -15.066 1.00 0.82 H new ATOM 0 HB2 PRO A 13 -4.024 4.251 -16.548 1.00 1.02 H new ATOM 0 HB3 PRO A 13 -5.315 3.742 -15.478 1.00 1.02 H new ATOM 0 HG2 PRO A 13 -3.175 5.861 -14.980 1.00 1.04 H new ATOM 0 HG3 PRO A 13 -4.884 5.934 -14.598 1.00 1.04 H new ATOM 0 HD2 PRO A 13 -2.999 5.245 -12.702 1.00 0.91 H new ATOM 0 HD3 PRO A 13 -4.641 4.637 -12.637 1.00 0.91 H new ATOM 199 N CYS A 14 -0.853 3.183 -14.892 1.00 0.69 N ATOM 200 CA CYS A 14 0.443 3.259 -15.569 1.00 0.73 C ATOM 201 C CYS A 14 1.097 1.885 -15.740 1.00 0.75 C ATOM 202 O CYS A 14 1.031 1.034 -14.855 1.00 1.15 O ATOM 203 CB CYS A 14 1.389 4.207 -14.834 1.00 1.19 C ATOM 204 SG CYS A 14 0.866 5.938 -14.864 1.00 1.92 S ATOM 0 H CYS A 14 -0.827 3.363 -13.888 1.00 0.69 H new ATOM 0 HA CYS A 14 0.250 3.653 -16.567 1.00 0.73 H new ATOM 0 HB2 CYS A 14 1.478 3.883 -13.797 1.00 1.19 H new ATOM 0 HB3 CYS A 14 2.381 4.130 -15.278 1.00 1.19 H new ATOM 209 N LYS A 15 1.772 1.671 -16.876 1.00 1.00 N ATOM 210 CA LYS A 15 2.326 0.372 -17.245 1.00 1.08 C ATOM 211 C LYS A 15 3.744 0.271 -16.690 1.00 1.01 C ATOM 212 O LYS A 15 4.721 0.287 -17.433 1.00 1.57 O ATOM 213 CB LYS A 15 2.239 0.148 -18.772 1.00 1.53 C ATOM 214 CG LYS A 15 0.879 -0.440 -19.206 1.00 2.06 C ATOM 215 CD LYS A 15 1.027 -1.883 -19.731 1.00 3.12 C ATOM 216 CE LYS A 15 -0.304 -2.652 -19.659 1.00 4.70 C ATOM 217 NZ LYS A 15 -0.229 -3.993 -20.285 1.00 5.76 N ATOM 0 H LYS A 15 1.948 2.401 -17.566 1.00 1.00 H new ATOM 0 HA LYS A 15 1.740 -0.434 -16.804 1.00 1.08 H new ATOM 0 HB2 LYS A 15 2.402 1.096 -19.285 1.00 1.53 H new ATOM 0 HB3 LYS A 15 3.038 -0.525 -19.084 1.00 1.53 H new ATOM 0 HG2 LYS A 15 0.190 -0.428 -18.361 1.00 2.06 H new ATOM 0 HG3 LYS A 15 0.442 0.187 -19.983 1.00 2.06 H new ATOM 0 HD2 LYS A 15 1.380 -1.861 -20.762 1.00 3.12 H new ATOM 0 HD3 LYS A 15 1.783 -2.408 -19.147 1.00 3.12 H new ATOM 0 HE2 LYS A 15 -0.600 -2.760 -18.615 1.00 4.70 H new ATOM 0 HE3 LYS A 15 -1.082 -2.069 -20.152 1.00 4.70 H new ATOM 0 HZ1 LYS A 15 -1.153 -4.465 -20.207 1.00 5.76 H new ATOM 0 HZ2 LYS A 15 0.026 -3.894 -21.288 1.00 5.76 H new ATOM 0 HZ3 LYS A 15 0.493 -4.563 -19.799 1.00 5.76 H new ATOM 231 N ALA A 16 3.832 0.131 -15.369 1.00 0.90 N ATOM 232 CA ALA A 16 5.064 -0.125 -14.638 1.00 0.82 C ATOM 233 C ALA A 16 4.768 -1.176 -13.567 1.00 0.77 C ATOM 234 O ALA A 16 3.646 -1.682 -13.523 1.00 0.91 O ATOM 235 CB ALA A 16 5.594 1.197 -14.081 1.00 0.87 C ATOM 0 H ALA A 16 3.017 0.196 -14.760 1.00 0.90 H new ATOM 0 HA ALA A 16 5.851 -0.526 -15.276 1.00 0.82 H new ATOM 0 HB1 ALA A 16 6.518 1.016 -13.531 1.00 0.87 H new ATOM 0 HB2 ALA A 16 5.790 1.886 -14.903 1.00 0.87 H new ATOM 0 HB3 ALA A 16 4.853 1.633 -13.411 1.00 0.87 H new ATOM 241 N ARG A 17 5.771 -1.602 -12.795 1.00 0.68 N ATOM 242 CA ARG A 17 5.632 -2.485 -11.655 1.00 0.61 C ATOM 243 C ARG A 17 6.741 -2.097 -10.678 1.00 0.62 C ATOM 244 O ARG A 17 7.886 -1.952 -11.102 1.00 1.19 O ATOM 245 CB ARG A 17 5.829 -3.959 -12.028 1.00 0.67 C ATOM 246 CG ARG A 17 5.009 -4.526 -13.191 1.00 1.23 C ATOM 247 CD ARG A 17 5.742 -4.302 -14.520 1.00 1.57 C ATOM 248 NE ARG A 17 5.012 -4.856 -15.662 1.00 2.62 N ATOM 249 CZ ARG A 17 3.993 -4.257 -16.297 1.00 3.32 C ATOM 250 NH1 ARG A 17 3.356 -3.209 -15.758 1.00 3.33 N ATOM 251 NH2 ARG A 17 3.623 -4.717 -17.496 1.00 4.64 N ATOM 0 H ARG A 17 6.738 -1.324 -12.962 1.00 0.68 H new ATOM 0 HA ARG A 17 4.628 -2.382 -11.242 1.00 0.61 H new ATOM 0 HB2 ARG A 17 6.884 -4.106 -12.261 1.00 0.67 H new ATOM 0 HB3 ARG A 17 5.612 -4.558 -11.144 1.00 0.67 H new ATOM 0 HG2 ARG A 17 4.837 -5.591 -13.038 1.00 1.23 H new ATOM 0 HG3 ARG A 17 4.031 -4.047 -13.222 1.00 1.23 H new ATOM 0 HD2 ARG A 17 5.893 -3.233 -14.673 1.00 1.57 H new ATOM 0 HD3 ARG A 17 6.730 -4.759 -14.468 1.00 1.57 H new ATOM 0 HE ARG A 17 5.302 -5.773 -16.003 1.00 2.62 H new ATOM 0 HH11 ARG A 17 3.643 -2.851 -14.847 1.00 3.33 H new ATOM 0 HH12 ARG A 17 2.584 -2.769 -16.259 1.00 3.33 H new ATOM 0 HH21 ARG A 17 4.113 -5.509 -17.912 1.00 4.64 H new ATOM 0 HH22 ARG A 17 2.851 -4.276 -17.995 1.00 4.64 H new ATOM 265 N ILE A 18 6.413 -1.923 -9.402 1.00 0.49 N ATOM 266 CA ILE A 18 7.312 -1.531 -8.333 1.00 0.52 C ATOM 267 C ILE A 18 6.806 -2.263 -7.093 1.00 0.49 C ATOM 268 O ILE A 18 5.662 -2.056 -6.697 1.00 0.44 O ATOM 269 CB ILE A 18 7.253 -0.002 -8.128 1.00 0.53 C ATOM 270 CG1 ILE A 18 7.627 0.757 -9.413 1.00 0.54 C ATOM 271 CG2 ILE A 18 8.188 0.416 -6.985 1.00 0.62 C ATOM 272 CD1 ILE A 18 7.517 2.277 -9.274 1.00 0.56 C ATOM 0 H ILE A 18 5.458 -2.061 -9.072 1.00 0.49 H new ATOM 0 HA ILE A 18 8.350 -1.783 -8.552 1.00 0.52 H new ATOM 0 HB ILE A 18 6.226 0.257 -7.871 1.00 0.53 H new ATOM 0 HG12 ILE A 18 8.648 0.498 -9.695 1.00 0.54 H new ATOM 0 HG13 ILE A 18 6.978 0.426 -10.224 1.00 0.54 H new ATOM 0 HG21 ILE A 18 8.137 1.496 -6.850 1.00 0.62 H new ATOM 0 HG22 ILE A 18 7.881 -0.079 -6.064 1.00 0.62 H new ATOM 0 HG23 ILE A 18 9.211 0.128 -7.228 1.00 0.62 H new ATOM 0 HD11 ILE A 18 7.795 2.750 -10.216 1.00 0.56 H new ATOM 0 HD12 ILE A 18 6.491 2.546 -9.022 1.00 0.56 H new ATOM 0 HD13 ILE A 18 8.186 2.620 -8.485 1.00 0.56 H new ATOM 284 N ILE A 19 7.619 -3.127 -6.482 1.00 0.54 N ATOM 285 CA ILE A 19 7.219 -3.793 -5.250 1.00 0.55 C ATOM 286 C ILE A 19 7.085 -2.727 -4.153 1.00 0.60 C ATOM 287 O ILE A 19 8.038 -2.001 -3.871 1.00 0.77 O ATOM 288 CB ILE A 19 8.203 -4.924 -4.889 1.00 0.69 C ATOM 289 CG1 ILE A 19 8.330 -5.977 -6.011 1.00 0.75 C ATOM 290 CG2 ILE A 19 7.799 -5.601 -3.569 1.00 0.68 C ATOM 291 CD1 ILE A 19 7.123 -6.913 -6.144 1.00 0.71 C ATOM 0 H ILE A 19 8.549 -3.377 -6.819 1.00 0.54 H new ATOM 0 HA ILE A 19 6.253 -4.282 -5.370 1.00 0.55 H new ATOM 0 HB ILE A 19 9.181 -4.459 -4.767 1.00 0.69 H new ATOM 0 HG12 ILE A 19 8.481 -5.462 -6.960 1.00 0.75 H new ATOM 0 HG13 ILE A 19 9.221 -6.578 -5.829 1.00 0.75 H new ATOM 0 HG21 ILE A 19 8.508 -6.395 -3.336 1.00 0.68 H new ATOM 0 HG22 ILE A 19 7.803 -4.864 -2.766 1.00 0.68 H new ATOM 0 HG23 ILE A 19 6.800 -6.025 -3.668 1.00 0.68 H new ATOM 0 HD11 ILE A 19 7.298 -7.619 -6.956 1.00 0.71 H new ATOM 0 HD12 ILE A 19 6.982 -7.459 -5.211 1.00 0.71 H new ATOM 0 HD13 ILE A 19 6.230 -6.327 -6.360 1.00 0.71 H new ATOM 303 N ARG A 20 5.891 -2.607 -3.572 1.00 0.48 N ATOM 304 CA ARG A 20 5.545 -1.685 -2.500 1.00 0.54 C ATOM 305 C ARG A 20 4.793 -2.459 -1.426 1.00 0.48 C ATOM 306 O ARG A 20 4.630 -3.668 -1.566 1.00 0.47 O ATOM 307 CB ARG A 20 4.685 -0.541 -3.060 1.00 0.56 C ATOM 308 CG ARG A 20 5.460 0.418 -3.972 1.00 0.68 C ATOM 309 CD ARG A 20 6.623 1.076 -3.223 1.00 1.06 C ATOM 310 NE ARG A 20 7.300 2.080 -4.053 1.00 1.67 N ATOM 311 CZ ARG A 20 8.602 2.398 -3.954 1.00 2.78 C ATOM 312 NH1 ARG A 20 9.351 1.887 -2.969 1.00 3.63 N ATOM 313 NH2 ARG A 20 9.151 3.239 -4.838 1.00 3.42 N ATOM 0 H ARG A 20 5.099 -3.184 -3.855 1.00 0.48 H new ATOM 0 HA ARG A 20 6.443 -1.247 -2.065 1.00 0.54 H new ATOM 0 HB2 ARG A 20 3.850 -0.965 -3.618 1.00 0.56 H new ATOM 0 HB3 ARG A 20 4.260 0.023 -2.230 1.00 0.56 H new ATOM 0 HG2 ARG A 20 5.842 -0.126 -4.836 1.00 0.68 H new ATOM 0 HG3 ARG A 20 4.787 1.187 -4.352 1.00 0.68 H new ATOM 0 HD2 ARG A 20 6.251 1.546 -2.313 1.00 1.06 H new ATOM 0 HD3 ARG A 20 7.339 0.313 -2.918 1.00 1.06 H new ATOM 0 HE ARG A 20 6.744 2.570 -4.753 1.00 1.67 H new ATOM 0 HH11 ARG A 20 8.934 1.252 -2.288 1.00 3.63 H new ATOM 0 HH12 ARG A 20 10.339 2.132 -2.900 1.00 3.63 H new ATOM 0 HH21 ARG A 20 8.582 3.637 -5.585 1.00 3.42 H new ATOM 0 HH22 ARG A 20 10.139 3.482 -4.765 1.00 3.42 H new ATOM 327 N TYR A 21 4.370 -1.785 -0.349 1.00 0.47 N ATOM 328 CA TYR A 21 3.677 -2.416 0.764 1.00 0.46 C ATOM 329 C TYR A 21 2.401 -1.648 1.071 1.00 0.45 C ATOM 330 O TYR A 21 2.222 -0.533 0.601 1.00 0.45 O ATOM 331 CB TYR A 21 4.548 -2.504 2.031 1.00 0.44 C ATOM 332 CG TYR A 21 5.982 -2.990 1.870 1.00 0.48 C ATOM 333 CD1 TYR A 21 6.889 -2.296 1.046 1.00 0.48 C ATOM 334 CD2 TYR A 21 6.425 -4.136 2.556 1.00 0.55 C ATOM 335 CE1 TYR A 21 8.117 -2.877 0.699 1.00 0.53 C ATOM 336 CE2 TYR A 21 7.712 -4.649 2.310 1.00 0.61 C ATOM 337 CZ TYR A 21 8.531 -4.059 1.333 1.00 0.59 C ATOM 338 OH TYR A 21 9.724 -4.632 1.007 1.00 0.72 O ATOM 0 H TYR A 21 4.503 -0.781 -0.232 1.00 0.47 H new ATOM 0 HA TYR A 21 3.442 -3.437 0.463 1.00 0.46 H new ATOM 0 HB2 TYR A 21 4.578 -1.514 2.487 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.047 -3.165 2.738 1.00 0.44 H new ATOM 0 HD1 TYR A 21 6.638 -1.312 0.680 1.00 0.48 H new ATOM 0 HD2 TYR A 21 5.777 -4.622 3.271 1.00 0.55 H new ATOM 0 HE1 TYR A 21 8.742 -2.417 -0.053 1.00 0.53 H new ATOM 0 HE2 TYR A 21 8.071 -5.498 2.873 1.00 0.61 H new ATOM 0 HH TYR A 21 9.854 -5.443 1.542 1.00 0.72 H new ATOM 348 N PHE A 22 1.520 -2.223 1.879 1.00 0.43 N ATOM 349 CA PHE A 22 0.241 -1.625 2.240 1.00 0.42 C ATOM 350 C PHE A 22 -0.276 -2.285 3.512 1.00 0.36 C ATOM 351 O PHE A 22 0.046 -3.444 3.774 1.00 0.36 O ATOM 352 CB PHE A 22 -0.782 -1.671 1.093 1.00 0.44 C ATOM 353 CG PHE A 22 -1.432 -3.010 0.792 1.00 0.31 C ATOM 354 CD1 PHE A 22 -0.656 -4.156 0.542 1.00 0.32 C ATOM 355 CD2 PHE A 22 -2.837 -3.106 0.752 1.00 0.47 C ATOM 356 CE1 PHE A 22 -1.285 -5.396 0.338 1.00 0.32 C ATOM 357 CE2 PHE A 22 -3.466 -4.346 0.598 1.00 0.42 C ATOM 358 CZ PHE A 22 -2.687 -5.486 0.381 1.00 0.29 C ATOM 0 H PHE A 22 1.677 -3.134 2.310 1.00 0.43 H new ATOM 0 HA PHE A 22 0.395 -0.563 2.433 1.00 0.42 H new ATOM 0 HB2 PHE A 22 -1.573 -0.955 1.318 1.00 0.44 H new ATOM 0 HB3 PHE A 22 -0.287 -1.325 0.186 1.00 0.44 H new ATOM 0 HD1 PHE A 22 0.421 -4.083 0.507 1.00 0.32 H new ATOM 0 HD2 PHE A 22 -3.436 -2.212 0.841 1.00 0.47 H new ATOM 0 HE1 PHE A 22 -0.692 -6.279 0.148 1.00 0.32 H new ATOM 0 HE2 PHE A 22 -4.542 -4.422 0.646 1.00 0.42 H new ATOM 0 HZ PHE A 22 -3.166 -6.444 0.245 1.00 0.29 H new ATOM 368 N TYR A 23 -1.057 -1.542 4.303 1.00 0.35 N ATOM 369 CA TYR A 23 -1.803 -2.122 5.406 1.00 0.36 C ATOM 370 C TYR A 23 -2.970 -2.849 4.757 1.00 0.38 C ATOM 371 O TYR A 23 -3.775 -2.217 4.070 1.00 0.51 O ATOM 372 CB TYR A 23 -2.284 -1.044 6.392 1.00 0.43 C ATOM 373 CG TYR A 23 -2.877 -1.605 7.677 1.00 0.48 C ATOM 374 CD1 TYR A 23 -4.228 -1.991 7.714 1.00 0.60 C ATOM 375 CD2 TYR A 23 -2.090 -1.729 8.839 1.00 0.59 C ATOM 376 CE1 TYR A 23 -4.802 -2.442 8.915 1.00 0.68 C ATOM 377 CE2 TYR A 23 -2.663 -2.189 10.042 1.00 0.67 C ATOM 378 CZ TYR A 23 -4.023 -2.548 10.080 1.00 0.62 C ATOM 379 OH TYR A 23 -4.654 -2.775 11.271 1.00 0.75 O ATOM 0 H TYR A 23 -1.184 -0.536 4.193 1.00 0.35 H new ATOM 0 HA TYR A 23 -1.187 -2.798 5.999 1.00 0.36 H new ATOM 0 HB2 TYR A 23 -1.445 -0.395 6.643 1.00 0.43 H new ATOM 0 HB3 TYR A 23 -3.032 -0.422 5.899 1.00 0.43 H new ATOM 0 HD1 TYR A 23 -4.827 -1.941 6.817 1.00 0.60 H new ATOM 0 HD2 TYR A 23 -1.042 -1.470 8.808 1.00 0.59 H new ATOM 0 HE1 TYR A 23 -5.848 -2.709 8.943 1.00 0.68 H new ATOM 0 HE2 TYR A 23 -2.059 -2.266 10.934 1.00 0.67 H new ATOM 0 HH TYR A 23 -3.989 -2.826 11.989 1.00 0.75 H new ATOM 389 N ASN A 24 -3.039 -4.166 4.927 1.00 0.33 N ATOM 390 CA ASN A 24 -4.116 -4.948 4.356 1.00 0.37 C ATOM 391 C ASN A 24 -5.085 -5.304 5.454 1.00 0.34 C ATOM 392 O ASN A 24 -4.926 -6.341 6.094 1.00 0.38 O ATOM 393 CB ASN A 24 -3.570 -6.228 3.744 1.00 0.44 C ATOM 394 CG ASN A 24 -4.656 -7.081 3.113 1.00 0.51 C ATOM 395 OD1 ASN A 24 -5.779 -6.628 2.921 1.00 0.59 O ATOM 396 ND2 ASN A 24 -4.325 -8.321 2.777 1.00 0.56 N ATOM 0 H ASN A 24 -2.358 -4.709 5.457 1.00 0.33 H new ATOM 0 HA ASN A 24 -4.612 -4.367 3.579 1.00 0.37 H new ATOM 0 HB2 ASN A 24 -2.825 -5.977 2.989 1.00 0.44 H new ATOM 0 HB3 ASN A 24 -3.060 -6.806 4.514 1.00 0.44 H new ATOM 0 HD21 ASN A 24 -5.016 -8.933 2.343 1.00 0.56 H new ATOM 0 HD22 ASN A 24 -3.380 -8.662 2.953 1.00 0.56 H new ATOM 403 N ALA A 25 -6.136 -4.508 5.637 1.00 0.36 N ATOM 404 CA ALA A 25 -7.209 -4.873 6.536 1.00 0.33 C ATOM 405 C ALA A 25 -7.789 -6.263 6.256 1.00 0.42 C ATOM 406 O ALA A 25 -8.427 -6.826 7.142 1.00 0.47 O ATOM 407 CB ALA A 25 -8.307 -3.827 6.432 1.00 0.40 C ATOM 0 H ALA A 25 -6.260 -3.609 5.172 1.00 0.36 H new ATOM 0 HA ALA A 25 -6.794 -4.911 7.543 1.00 0.33 H new ATOM 0 HB1 ALA A 25 -9.124 -4.089 7.105 1.00 0.40 H new ATOM 0 HB2 ALA A 25 -7.907 -2.851 6.709 1.00 0.40 H new ATOM 0 HB3 ALA A 25 -8.678 -3.790 5.408 1.00 0.40 H new ATOM 413 N LYS A 26 -7.593 -6.832 5.057 1.00 0.55 N ATOM 414 CA LYS A 26 -8.180 -8.134 4.755 1.00 0.73 C ATOM 415 C LYS A 26 -7.362 -9.261 5.399 1.00 0.81 C ATOM 416 O LYS A 26 -7.853 -10.383 5.506 1.00 1.08 O ATOM 417 CB LYS A 26 -8.351 -8.279 3.235 1.00 0.94 C ATOM 418 CG LYS A 26 -9.354 -9.358 2.793 1.00 1.13 C ATOM 419 CD LYS A 26 -8.700 -10.722 2.515 1.00 2.02 C ATOM 420 CE LYS A 26 -9.358 -11.373 1.288 1.00 2.54 C ATOM 421 NZ LYS A 26 -8.780 -12.695 0.973 1.00 3.82 N ATOM 0 H LYS A 26 -7.046 -6.419 4.302 1.00 0.55 H new ATOM 0 HA LYS A 26 -9.175 -8.210 5.193 1.00 0.73 H new ATOM 0 HB2 LYS A 26 -8.670 -7.320 2.827 1.00 0.94 H new ATOM 0 HB3 LYS A 26 -7.380 -8.505 2.795 1.00 0.94 H new ATOM 0 HG2 LYS A 26 -10.112 -9.478 3.567 1.00 1.13 H new ATOM 0 HG3 LYS A 26 -9.868 -9.019 1.893 1.00 1.13 H new ATOM 0 HD2 LYS A 26 -7.631 -10.595 2.342 1.00 2.02 H new ATOM 0 HD3 LYS A 26 -8.807 -11.371 3.384 1.00 2.02 H new ATOM 0 HE2 LYS A 26 -10.428 -11.481 1.467 1.00 2.54 H new ATOM 0 HE3 LYS A 26 -9.244 -10.715 0.426 1.00 2.54 H new ATOM 0 HZ1 LYS A 26 -9.257 -13.092 0.139 1.00 3.82 H new ATOM 0 HZ2 LYS A 26 -7.764 -12.592 0.775 1.00 3.82 H new ATOM 0 HZ3 LYS A 26 -8.911 -13.333 1.783 1.00 3.82 H new ATOM 435 N ALA A 27 -6.126 -8.971 5.827 1.00 0.66 N ATOM 436 CA ALA A 27 -5.251 -9.906 6.528 1.00 0.83 C ATOM 437 C ALA A 27 -5.025 -9.457 7.977 1.00 0.85 C ATOM 438 O ALA A 27 -5.048 -10.275 8.891 1.00 1.23 O ATOM 439 CB ALA A 27 -3.930 -10.003 5.767 1.00 0.88 C ATOM 0 H ALA A 27 -5.701 -8.054 5.689 1.00 0.66 H new ATOM 0 HA ALA A 27 -5.718 -10.890 6.566 1.00 0.83 H new ATOM 0 HB1 ALA A 27 -3.265 -10.699 6.279 1.00 0.88 H new ATOM 0 HB2 ALA A 27 -4.119 -10.360 4.755 1.00 0.88 H new ATOM 0 HB3 ALA A 27 -3.462 -9.019 5.723 1.00 0.88 H new ATOM 445 N GLY A 28 -4.808 -8.154 8.173 1.00 0.69 N ATOM 446 CA GLY A 28 -4.632 -7.505 9.463 1.00 0.82 C ATOM 447 C GLY A 28 -3.156 -7.270 9.783 1.00 0.91 C ATOM 448 O GLY A 28 -2.747 -7.465 10.922 1.00 1.95 O ATOM 0 H GLY A 28 -4.748 -7.496 7.396 1.00 0.69 H new ATOM 0 HA2 GLY A 28 -5.161 -6.552 9.466 1.00 0.82 H new ATOM 0 HA3 GLY A 28 -5.080 -8.120 10.244 1.00 0.82 H new ATOM 452 N LEU A 29 -2.359 -6.848 8.790 1.00 0.41 N ATOM 453 CA LEU A 29 -0.947 -6.502 8.950 1.00 0.35 C ATOM 454 C LEU A 29 -0.437 -5.805 7.678 1.00 0.37 C ATOM 455 O LEU A 29 -1.228 -5.554 6.761 1.00 0.57 O ATOM 456 CB LEU A 29 -0.087 -7.699 9.425 1.00 0.67 C ATOM 457 CG LEU A 29 -0.023 -8.990 8.588 1.00 1.48 C ATOM 458 CD1 LEU A 29 -1.374 -9.664 8.334 1.00 3.44 C ATOM 459 CD2 LEU A 29 0.697 -8.787 7.258 1.00 2.71 C ATOM 0 H LEU A 29 -2.691 -6.737 7.832 1.00 0.41 H new ATOM 0 HA LEU A 29 -0.846 -5.784 9.764 1.00 0.35 H new ATOM 0 HB2 LEU A 29 0.935 -7.337 9.539 1.00 0.67 H new ATOM 0 HB3 LEU A 29 -0.440 -7.976 10.419 1.00 0.67 H new ATOM 0 HG LEU A 29 0.554 -9.667 9.218 1.00 1.48 H new ATOM 0 HD11 LEU A 29 -1.225 -10.564 7.737 1.00 3.44 H new ATOM 0 HD12 LEU A 29 -1.832 -9.932 9.286 1.00 3.44 H new ATOM 0 HD13 LEU A 29 -2.028 -8.977 7.798 1.00 3.44 H new ATOM 0 HD21 LEU A 29 0.715 -9.727 6.707 1.00 2.71 H new ATOM 0 HD22 LEU A 29 0.173 -8.032 6.672 1.00 2.71 H new ATOM 0 HD23 LEU A 29 1.719 -8.456 7.444 1.00 2.71 H new ATOM 471 N CYS A 30 0.864 -5.471 7.628 1.00 0.33 N ATOM 472 CA CYS A 30 1.464 -4.756 6.505 1.00 0.35 C ATOM 473 C CYS A 30 2.082 -5.770 5.541 1.00 0.37 C ATOM 474 O CYS A 30 2.906 -6.579 5.961 1.00 0.44 O ATOM 475 CB CYS A 30 2.505 -3.778 7.045 1.00 0.43 C ATOM 476 SG CYS A 30 1.821 -2.424 8.038 1.00 0.48 S ATOM 0 H CYS A 30 1.526 -5.693 8.372 1.00 0.33 H new ATOM 0 HA CYS A 30 0.713 -4.186 5.957 1.00 0.35 H new ATOM 0 HB2 CYS A 30 3.223 -4.330 7.652 1.00 0.43 H new ATOM 0 HB3 CYS A 30 3.056 -3.354 6.206 1.00 0.43 H new ATOM 481 N GLN A 31 1.668 -5.753 4.271 1.00 0.37 N ATOM 482 CA GLN A 31 2.009 -6.760 3.265 1.00 0.40 C ATOM 483 C GLN A 31 2.566 -6.059 2.044 1.00 0.39 C ATOM 484 O GLN A 31 2.410 -4.851 1.908 1.00 0.38 O ATOM 485 CB GLN A 31 0.769 -7.562 2.838 1.00 0.46 C ATOM 486 CG GLN A 31 0.634 -8.874 3.615 1.00 0.72 C ATOM 487 CD GLN A 31 -0.775 -9.453 3.513 1.00 0.81 C ATOM 488 OE1 GLN A 31 -1.753 -8.761 3.755 1.00 1.74 O ATOM 489 NE2 GLN A 31 -0.918 -10.722 3.146 1.00 1.90 N ATOM 0 H GLN A 31 1.068 -5.015 3.904 1.00 0.37 H new ATOM 0 HA GLN A 31 2.739 -7.444 3.697 1.00 0.40 H new ATOM 0 HB2 GLN A 31 -0.124 -6.957 2.992 1.00 0.46 H new ATOM 0 HB3 GLN A 31 0.827 -7.778 1.771 1.00 0.46 H new ATOM 0 HG2 GLN A 31 1.353 -9.598 3.232 1.00 0.72 H new ATOM 0 HG3 GLN A 31 0.881 -8.703 4.663 1.00 0.72 H new ATOM 0 HE21 GLN A 31 -0.095 -11.291 2.946 1.00 1.90 H new ATOM 0 HE22 GLN A 31 -1.850 -11.127 3.064 1.00 1.90 H new ATOM 498 N THR A 32 3.182 -6.838 1.159 1.00 0.46 N ATOM 499 CA THR A 32 3.796 -6.393 -0.079 1.00 0.42 C ATOM 500 C THR A 32 2.776 -6.474 -1.225 1.00 0.39 C ATOM 501 O THR A 32 1.831 -7.256 -1.143 1.00 0.45 O ATOM 502 CB THR A 32 4.992 -7.310 -0.367 1.00 0.44 C ATOM 503 OG1 THR A 32 4.586 -8.663 -0.256 1.00 0.66 O ATOM 504 CG2 THR A 32 6.118 -7.080 0.640 1.00 0.57 C ATOM 0 H THR A 32 3.268 -7.845 1.297 1.00 0.46 H new ATOM 0 HA THR A 32 4.128 -5.359 0.008 1.00 0.42 H new ATOM 0 HB THR A 32 5.350 -7.085 -1.372 1.00 0.44 H new ATOM 0 HG1 THR A 32 5.349 -9.250 -0.441 1.00 0.66 H new ATOM 0 HG21 THR A 32 6.952 -7.743 0.411 1.00 0.57 H new ATOM 0 HG22 THR A 32 6.452 -6.044 0.582 1.00 0.57 H new ATOM 0 HG23 THR A 32 5.754 -7.288 1.646 1.00 0.57 H new ATOM 512 N PHE A 33 2.978 -5.721 -2.309 1.00 0.36 N ATOM 513 CA PHE A 33 2.183 -5.797 -3.530 1.00 0.33 C ATOM 514 C PHE A 33 2.967 -5.154 -4.682 1.00 0.28 C ATOM 515 O PHE A 33 3.973 -4.493 -4.426 1.00 0.33 O ATOM 516 CB PHE A 33 0.823 -5.112 -3.318 1.00 0.41 C ATOM 517 CG PHE A 33 0.839 -3.597 -3.414 1.00 0.37 C ATOM 518 CD1 PHE A 33 1.351 -2.805 -2.371 1.00 0.40 C ATOM 519 CD2 PHE A 33 0.306 -2.974 -4.555 1.00 0.38 C ATOM 520 CE1 PHE A 33 1.272 -1.403 -2.454 1.00 0.47 C ATOM 521 CE2 PHE A 33 0.184 -1.577 -4.616 1.00 0.39 C ATOM 522 CZ PHE A 33 0.653 -0.789 -3.555 1.00 0.44 C ATOM 0 H PHE A 33 3.720 -5.023 -2.360 1.00 0.36 H new ATOM 0 HA PHE A 33 1.988 -6.839 -3.785 1.00 0.33 H new ATOM 0 HB2 PHE A 33 0.121 -5.499 -4.056 1.00 0.41 H new ATOM 0 HB3 PHE A 33 0.442 -5.394 -2.336 1.00 0.41 H new ATOM 0 HD1 PHE A 33 1.804 -3.272 -1.509 1.00 0.40 H new ATOM 0 HD2 PHE A 33 -0.013 -3.576 -5.393 1.00 0.38 H new ATOM 0 HE1 PHE A 33 1.690 -0.795 -1.666 1.00 0.47 H new ATOM 0 HE2 PHE A 33 -0.270 -1.110 -5.478 1.00 0.39 H new ATOM 0 HZ PHE A 33 0.539 0.285 -3.584 1.00 0.44 H new ATOM 532 N VAL A 34 2.523 -5.329 -5.934 1.00 0.29 N ATOM 533 CA VAL A 34 3.075 -4.596 -7.076 1.00 0.28 C ATOM 534 C VAL A 34 2.261 -3.320 -7.268 1.00 0.26 C ATOM 535 O VAL A 34 1.044 -3.393 -7.417 1.00 0.34 O ATOM 536 CB VAL A 34 3.031 -5.432 -8.368 1.00 0.34 C ATOM 537 CG1 VAL A 34 3.522 -4.581 -9.555 1.00 0.35 C ATOM 538 CG2 VAL A 34 3.922 -6.674 -8.246 1.00 0.42 C ATOM 0 H VAL A 34 1.776 -5.979 -6.180 1.00 0.29 H new ATOM 0 HA VAL A 34 4.120 -4.366 -6.869 1.00 0.28 H new ATOM 0 HB VAL A 34 2.001 -5.749 -8.533 1.00 0.34 H new ATOM 0 HG11 VAL A 34 3.489 -5.176 -10.468 1.00 0.35 H new ATOM 0 HG12 VAL A 34 2.879 -3.708 -9.668 1.00 0.35 H new ATOM 0 HG13 VAL A 34 4.546 -4.256 -9.371 1.00 0.35 H new ATOM 0 HG21 VAL A 34 3.874 -7.248 -9.171 1.00 0.42 H new ATOM 0 HG22 VAL A 34 4.952 -6.367 -8.063 1.00 0.42 H new ATOM 0 HG23 VAL A 34 3.574 -7.291 -7.417 1.00 0.42 H new ATOM 548 N TYR A 35 2.937 -2.176 -7.307 1.00 0.26 N ATOM 549 CA TYR A 35 2.372 -0.873 -7.601 1.00 0.24 C ATOM 550 C TYR A 35 2.903 -0.424 -8.959 1.00 0.25 C ATOM 551 O TYR A 35 4.002 -0.814 -9.334 1.00 0.34 O ATOM 552 CB TYR A 35 2.845 0.068 -6.487 1.00 0.30 C ATOM 553 CG TYR A 35 2.589 1.536 -6.726 1.00 0.33 C ATOM 554 CD1 TYR A 35 1.271 2.024 -6.765 1.00 0.38 C ATOM 555 CD2 TYR A 35 3.672 2.420 -6.881 1.00 0.39 C ATOM 556 CE1 TYR A 35 1.038 3.378 -7.059 1.00 0.46 C ATOM 557 CE2 TYR A 35 3.429 3.782 -7.107 1.00 0.45 C ATOM 558 CZ TYR A 35 2.120 4.231 -7.307 1.00 0.47 C ATOM 559 OH TYR A 35 1.916 5.502 -7.740 1.00 0.58 O ATOM 0 H TYR A 35 3.940 -2.136 -7.125 1.00 0.26 H new ATOM 0 HA TYR A 35 1.283 -0.883 -7.642 1.00 0.24 H new ATOM 0 HB2 TYR A 35 2.355 -0.222 -5.558 1.00 0.30 H new ATOM 0 HB3 TYR A 35 3.915 -0.078 -6.342 1.00 0.30 H new ATOM 0 HD1 TYR A 35 0.441 1.361 -6.570 1.00 0.38 H new ATOM 0 HD2 TYR A 35 4.686 2.051 -6.826 1.00 0.39 H new ATOM 0 HE1 TYR A 35 0.028 3.759 -7.094 1.00 0.46 H new ATOM 0 HE2 TYR A 35 4.251 4.483 -7.127 1.00 0.45 H new ATOM 0 HH TYR A 35 2.780 5.950 -7.859 1.00 0.58 H new ATOM 569 N GLY A 36 2.140 0.372 -9.707 1.00 0.27 N ATOM 570 CA GLY A 36 2.537 0.828 -11.028 1.00 0.39 C ATOM 571 C GLY A 36 3.682 1.822 -10.907 1.00 0.43 C ATOM 572 O GLY A 36 4.838 1.461 -11.103 1.00 0.69 O ATOM 0 H GLY A 36 1.228 0.717 -9.408 1.00 0.27 H new ATOM 0 HA2 GLY A 36 2.843 -0.021 -11.639 1.00 0.39 H new ATOM 0 HA3 GLY A 36 1.690 1.294 -11.532 1.00 0.39 H new ATOM 576 N GLY A 37 3.361 3.077 -10.589 1.00 0.41 N ATOM 577 CA GLY A 37 4.366 4.126 -10.459 1.00 0.50 C ATOM 578 C GLY A 37 3.816 5.513 -10.775 1.00 0.70 C ATOM 579 O GLY A 37 4.538 6.342 -11.319 1.00 1.73 O ATOM 0 H GLY A 37 2.406 3.390 -10.416 1.00 0.41 H new ATOM 0 HA2 GLY A 37 4.762 4.120 -9.443 1.00 0.50 H new ATOM 0 HA3 GLY A 37 5.199 3.909 -11.127 1.00 0.50 H new ATOM 583 N CYS A 38 2.551 5.786 -10.436 1.00 0.68 N ATOM 584 CA CYS A 38 1.895 7.055 -10.715 1.00 0.55 C ATOM 585 C CYS A 38 0.579 7.096 -9.943 1.00 0.61 C ATOM 586 O CYS A 38 -0.091 6.074 -9.818 1.00 0.62 O ATOM 587 CB CYS A 38 1.652 7.216 -12.221 1.00 0.73 C ATOM 588 SG CYS A 38 0.267 6.272 -12.905 1.00 1.49 S ATOM 0 H CYS A 38 1.951 5.117 -9.953 1.00 0.68 H new ATOM 0 HA CYS A 38 2.531 7.881 -10.398 1.00 0.55 H new ATOM 0 HB2 CYS A 38 1.485 8.272 -12.431 1.00 0.73 H new ATOM 0 HB3 CYS A 38 2.560 6.925 -12.749 1.00 0.73 H new ATOM 593 N ARG A 39 0.223 8.270 -9.407 1.00 0.79 N ATOM 594 CA ARG A 39 -1.013 8.489 -8.658 1.00 0.94 C ATOM 595 C ARG A 39 -1.087 7.565 -7.432 1.00 0.86 C ATOM 596 O ARG A 39 -2.135 6.983 -7.148 1.00 0.97 O ATOM 597 CB ARG A 39 -2.235 8.341 -9.586 1.00 1.05 C ATOM 598 CG ARG A 39 -2.201 9.333 -10.763 1.00 1.35 C ATOM 599 CD ARG A 39 -2.928 10.648 -10.436 1.00 2.25 C ATOM 600 NE ARG A 39 -4.309 10.642 -10.953 1.00 2.62 N ATOM 601 CZ ARG A 39 -4.657 10.881 -12.231 1.00 2.83 C ATOM 602 NH1 ARG A 39 -3.715 11.166 -13.137 1.00 2.93 N ATOM 603 NH2 ARG A 39 -5.942 10.826 -12.600 1.00 3.72 N ATOM 0 H ARG A 39 0.799 9.108 -9.485 1.00 0.79 H new ATOM 0 HA ARG A 39 -1.019 9.510 -8.276 1.00 0.94 H new ATOM 0 HB2 ARG A 39 -2.273 7.323 -9.973 1.00 1.05 H new ATOM 0 HB3 ARG A 39 -3.147 8.497 -9.009 1.00 1.05 H new ATOM 0 HG2 ARG A 39 -1.165 9.548 -11.025 1.00 1.35 H new ATOM 0 HG3 ARG A 39 -2.662 8.873 -11.637 1.00 1.35 H new ATOM 0 HD2 ARG A 39 -2.943 10.799 -9.357 1.00 2.25 H new ATOM 0 HD3 ARG A 39 -2.380 11.486 -10.867 1.00 2.25 H new ATOM 0 HE ARG A 39 -5.058 10.441 -10.291 1.00 2.62 H new ATOM 0 HH11 ARG A 39 -2.734 11.202 -12.859 1.00 2.93 H new ATOM 0 HH12 ARG A 39 -3.977 11.347 -14.106 1.00 2.93 H new ATOM 0 HH21 ARG A 39 -6.661 10.602 -11.912 1.00 3.72 H new ATOM 0 HH22 ARG A 39 -6.202 11.008 -13.569 1.00 3.72 H new ATOM 617 N ALA A 40 0.025 7.463 -6.695 1.00 0.76 N ATOM 618 CA ALA A 40 0.118 6.651 -5.489 1.00 0.72 C ATOM 619 C ALA A 40 -0.988 7.038 -4.507 1.00 0.80 C ATOM 620 O ALA A 40 -1.123 8.210 -4.158 1.00 1.32 O ATOM 621 CB ALA A 40 1.493 6.801 -4.836 1.00 0.74 C ATOM 0 H ALA A 40 0.891 7.949 -6.926 1.00 0.76 H new ATOM 0 HA ALA A 40 -0.011 5.605 -5.767 1.00 0.72 H new ATOM 0 HB1 ALA A 40 1.538 6.185 -3.938 1.00 0.74 H new ATOM 0 HB2 ALA A 40 2.265 6.480 -5.535 1.00 0.74 H new ATOM 0 HB3 ALA A 40 1.657 7.845 -4.569 1.00 0.74 H new ATOM 627 N LYS A 41 -1.768 6.053 -4.061 1.00 0.43 N ATOM 628 CA LYS A 41 -2.763 6.247 -3.020 1.00 0.43 C ATOM 629 C LYS A 41 -2.133 6.139 -1.639 1.00 0.43 C ATOM 630 O LYS A 41 -0.959 5.802 -1.499 1.00 0.71 O ATOM 631 CB LYS A 41 -3.904 5.237 -3.195 1.00 0.54 C ATOM 632 CG LYS A 41 -4.695 5.482 -4.482 1.00 1.01 C ATOM 633 CD LYS A 41 -5.197 6.931 -4.545 1.00 1.57 C ATOM 634 CE LYS A 41 -6.488 7.009 -5.355 1.00 1.85 C ATOM 635 NZ LYS A 41 -6.958 8.401 -5.508 1.00 2.96 N ATOM 0 H LYS A 41 -1.723 5.098 -4.416 1.00 0.43 H new ATOM 0 HA LYS A 41 -3.176 7.252 -3.110 1.00 0.43 H new ATOM 0 HB2 LYS A 41 -3.495 4.227 -3.208 1.00 0.54 H new ATOM 0 HB3 LYS A 41 -4.576 5.298 -2.339 1.00 0.54 H new ATOM 0 HG2 LYS A 41 -4.065 5.272 -5.347 1.00 1.01 H new ATOM 0 HG3 LYS A 41 -5.541 4.797 -4.530 1.00 1.01 H new ATOM 0 HD2 LYS A 41 -5.369 7.308 -3.537 1.00 1.57 H new ATOM 0 HD3 LYS A 41 -4.437 7.567 -4.998 1.00 1.57 H new ATOM 0 HE2 LYS A 41 -6.326 6.570 -6.339 1.00 1.85 H new ATOM 0 HE3 LYS A 41 -7.261 6.417 -4.865 1.00 1.85 H new ATOM 0 HZ1 LYS A 41 -7.837 8.412 -6.064 1.00 2.96 H new ATOM 0 HZ2 LYS A 41 -7.137 8.812 -4.570 1.00 2.96 H new ATOM 0 HZ3 LYS A 41 -6.232 8.961 -5.998 1.00 2.96 H new ATOM 649 N ARG A 42 -2.922 6.469 -0.616 1.00 0.34 N ATOM 650 CA ARG A 42 -2.419 6.556 0.749 1.00 0.44 C ATOM 651 C ARG A 42 -2.060 5.166 1.282 1.00 0.52 C ATOM 652 O ARG A 42 -1.092 5.002 2.021 1.00 0.72 O ATOM 653 CB ARG A 42 -3.424 7.264 1.664 1.00 0.47 C ATOM 654 CG ARG A 42 -4.014 8.535 1.038 1.00 0.58 C ATOM 655 CD ARG A 42 -4.742 9.392 2.079 1.00 0.95 C ATOM 656 NE ARG A 42 -3.800 10.244 2.825 1.00 2.41 N ATOM 657 CZ ARG A 42 -3.224 9.985 4.010 1.00 3.87 C ATOM 658 NH1 ARG A 42 -3.470 8.838 4.642 1.00 4.44 N ATOM 659 NH2 ARG A 42 -2.394 10.877 4.561 1.00 5.63 N ATOM 0 H ARG A 42 -3.915 6.681 -0.711 1.00 0.34 H new ATOM 0 HA ARG A 42 -1.509 7.156 0.739 1.00 0.44 H new ATOM 0 HB2 ARG A 42 -4.234 6.576 1.906 1.00 0.47 H new ATOM 0 HB3 ARG A 42 -2.933 7.522 2.602 1.00 0.47 H new ATOM 0 HG2 ARG A 42 -3.216 9.119 0.579 1.00 0.58 H new ATOM 0 HG3 ARG A 42 -4.707 8.261 0.242 1.00 0.58 H new ATOM 0 HD2 ARG A 42 -5.486 10.016 1.583 1.00 0.95 H new ATOM 0 HD3 ARG A 42 -5.279 8.746 2.773 1.00 0.95 H new ATOM 0 HE ARG A 42 -3.557 11.134 2.391 1.00 2.41 H new ATOM 0 HH11 ARG A 42 -4.099 8.151 4.226 1.00 4.44 H new ATOM 0 HH12 ARG A 42 -3.029 8.647 5.542 1.00 4.44 H new ATOM 0 HH21 ARG A 42 -2.198 11.755 4.081 1.00 5.63 H new ATOM 0 HH22 ARG A 42 -1.957 10.679 5.461 1.00 5.63 H new ATOM 673 N ASN A 43 -2.841 4.159 0.889 1.00 0.52 N ATOM 674 CA ASN A 43 -2.592 2.751 1.173 1.00 0.79 C ATOM 675 C ASN A 43 -1.433 2.239 0.306 1.00 0.77 C ATOM 676 O ASN A 43 -1.595 1.346 -0.520 1.00 0.95 O ATOM 677 CB ASN A 43 -3.924 2.026 0.959 1.00 0.94 C ATOM 678 CG ASN A 43 -3.904 0.505 0.951 1.00 1.64 C ATOM 679 OD1 ASN A 43 -4.099 -0.127 -0.080 1.00 3.63 O ATOM 680 ND2 ASN A 43 -3.729 -0.073 2.132 1.00 0.59 N ATOM 0 H ASN A 43 -3.692 4.309 0.347 1.00 0.52 H new ATOM 0 HA ASN A 43 -2.267 2.570 2.197 1.00 0.79 H new ATOM 0 HB2 ASN A 43 -4.612 2.349 1.741 1.00 0.94 H new ATOM 0 HB3 ASN A 43 -4.341 2.362 0.009 1.00 0.94 H new ATOM 0 HD21 ASN A 43 -3.754 -1.090 2.211 1.00 0.59 H new ATOM 0 HD22 ASN A 43 -3.570 0.499 2.961 1.00 0.59 H new ATOM 687 N ASN A 44 -0.245 2.816 0.502 1.00 0.63 N ATOM 688 CA ASN A 44 0.973 2.465 -0.215 1.00 0.57 C ATOM 689 C ASN A 44 2.166 2.983 0.586 1.00 0.50 C ATOM 690 O ASN A 44 2.346 4.194 0.699 1.00 0.79 O ATOM 691 CB ASN A 44 0.955 3.066 -1.627 1.00 0.71 C ATOM 692 CG ASN A 44 2.185 2.700 -2.457 1.00 1.44 C ATOM 693 OD1 ASN A 44 3.222 2.296 -1.945 1.00 2.97 O ATOM 694 ND2 ASN A 44 2.085 2.838 -3.775 1.00 1.04 N ATOM 0 H ASN A 44 -0.105 3.561 1.184 1.00 0.63 H new ATOM 0 HA ASN A 44 1.048 1.383 -0.323 1.00 0.57 H new ATOM 0 HB2 ASN A 44 0.060 2.726 -2.148 1.00 0.71 H new ATOM 0 HB3 ASN A 44 0.886 4.151 -1.551 1.00 0.71 H new ATOM 0 HD21 ASN A 44 2.878 2.606 -4.374 1.00 1.04 H new ATOM 0 HD22 ASN A 44 1.216 3.175 -4.188 1.00 1.04 H new ATOM 701 N PHE A 45 2.969 2.076 1.144 1.00 0.29 N ATOM 702 CA PHE A 45 4.144 2.383 1.935 1.00 0.27 C ATOM 703 C PHE A 45 5.359 1.688 1.328 1.00 0.28 C ATOM 704 O PHE A 45 5.233 0.815 0.467 1.00 0.45 O ATOM 705 CB PHE A 45 3.908 1.920 3.372 1.00 0.29 C ATOM 706 CG PHE A 45 2.593 2.396 3.955 1.00 0.30 C ATOM 707 CD1 PHE A 45 2.453 3.720 4.408 1.00 0.33 C ATOM 708 CD2 PHE A 45 1.502 1.516 4.030 1.00 0.32 C ATOM 709 CE1 PHE A 45 1.229 4.150 4.945 1.00 0.35 C ATOM 710 CE2 PHE A 45 0.287 1.936 4.596 1.00 0.35 C ATOM 711 CZ PHE A 45 0.150 3.255 5.055 1.00 0.33 C ATOM 0 H PHE A 45 2.806 1.074 1.049 1.00 0.29 H new ATOM 0 HA PHE A 45 4.331 3.457 1.939 1.00 0.27 H new ATOM 0 HB2 PHE A 45 3.936 0.831 3.403 1.00 0.29 H new ATOM 0 HB3 PHE A 45 4.725 2.278 3.999 1.00 0.29 H new ATOM 0 HD1 PHE A 45 3.286 4.405 4.343 1.00 0.33 H new ATOM 0 HD2 PHE A 45 1.597 0.510 3.650 1.00 0.32 H new ATOM 0 HE1 PHE A 45 1.116 5.172 5.275 1.00 0.35 H new ATOM 0 HE2 PHE A 45 -0.540 1.246 4.678 1.00 0.35 H new ATOM 0 HZ PHE A 45 -0.782 3.582 5.492 1.00 0.33 H new ATOM 721 N LYS A 46 6.544 2.095 1.787 1.00 0.35 N ATOM 722 CA LYS A 46 7.827 1.639 1.264 1.00 0.43 C ATOM 723 C LYS A 46 8.420 0.526 2.115 1.00 0.44 C ATOM 724 O LYS A 46 9.327 -0.176 1.671 1.00 0.55 O ATOM 725 CB LYS A 46 8.774 2.839 1.158 1.00 0.58 C ATOM 726 CG LYS A 46 8.030 3.936 0.389 1.00 1.59 C ATOM 727 CD LYS A 46 8.980 4.881 -0.356 1.00 1.82 C ATOM 728 CE LYS A 46 8.175 5.726 -1.356 1.00 3.48 C ATOM 729 NZ LYS A 46 8.819 7.022 -1.654 1.00 4.31 N ATOM 0 H LYS A 46 6.637 2.766 2.550 1.00 0.35 H new ATOM 0 HA LYS A 46 7.677 1.213 0.272 1.00 0.43 H new ATOM 0 HB2 LYS A 46 9.062 3.191 2.149 1.00 0.58 H new ATOM 0 HB3 LYS A 46 9.692 2.561 0.640 1.00 0.58 H new ATOM 0 HG2 LYS A 46 7.348 3.475 -0.325 1.00 1.59 H new ATOM 0 HG3 LYS A 46 7.421 4.513 1.085 1.00 1.59 H new ATOM 0 HD2 LYS A 46 9.496 5.529 0.352 1.00 1.82 H new ATOM 0 HD3 LYS A 46 9.745 4.308 -0.880 1.00 1.82 H new ATOM 0 HE2 LYS A 46 8.051 5.165 -2.282 1.00 3.48 H new ATOM 0 HE3 LYS A 46 7.177 5.904 -0.955 1.00 3.48 H new ATOM 0 HZ1 LYS A 46 8.236 7.552 -2.333 1.00 4.31 H new ATOM 0 HZ2 LYS A 46 8.915 7.572 -0.777 1.00 4.31 H new ATOM 0 HZ3 LYS A 46 9.761 6.856 -2.063 1.00 4.31 H new ATOM 743 N SER A 47 7.879 0.354 3.317 1.00 0.39 N ATOM 744 CA SER A 47 8.178 -0.781 4.166 1.00 0.40 C ATOM 745 C SER A 47 7.006 -1.032 5.112 1.00 0.37 C ATOM 746 O SER A 47 6.110 -0.191 5.247 1.00 0.39 O ATOM 747 CB SER A 47 9.478 -0.530 4.941 1.00 0.43 C ATOM 748 OG SER A 47 9.236 0.379 5.995 1.00 0.43 O ATOM 0 H SER A 47 7.214 1.009 3.728 1.00 0.39 H new ATOM 0 HA SER A 47 8.322 -1.671 3.554 1.00 0.40 H new ATOM 0 HB2 SER A 47 9.863 -1.469 5.339 1.00 0.43 H new ATOM 0 HB3 SER A 47 10.240 -0.131 4.272 1.00 0.43 H new ATOM 0 HG SER A 47 9.397 1.294 5.682 1.00 0.43 H new ATOM 754 N ALA A 48 7.041 -2.183 5.791 1.00 0.37 N ATOM 755 CA ALA A 48 6.120 -2.457 6.879 1.00 0.38 C ATOM 756 C ALA A 48 6.336 -1.490 8.045 1.00 0.43 C ATOM 757 O ALA A 48 5.384 -1.181 8.756 1.00 0.38 O ATOM 758 CB ALA A 48 6.225 -3.916 7.329 1.00 0.41 C ATOM 0 H ALA A 48 7.702 -2.936 5.600 1.00 0.37 H new ATOM 0 HA ALA A 48 5.106 -2.298 6.511 1.00 0.38 H new ATOM 0 HB1 ALA A 48 5.525 -4.096 8.145 1.00 0.41 H new ATOM 0 HB2 ALA A 48 5.985 -4.573 6.493 1.00 0.41 H new ATOM 0 HB3 ALA A 48 7.240 -4.119 7.670 1.00 0.41 H new ATOM 764 N GLU A 49 7.566 -1.005 8.235 1.00 0.61 N ATOM 765 CA GLU A 49 7.891 -0.058 9.290 1.00 0.68 C ATOM 766 C GLU A 49 7.070 1.220 9.092 1.00 0.60 C ATOM 767 O GLU A 49 6.346 1.648 9.991 1.00 0.58 O ATOM 768 CB GLU A 49 9.406 0.198 9.289 1.00 0.90 C ATOM 769 CG GLU A 49 9.855 1.078 10.459 1.00 1.85 C ATOM 770 CD GLU A 49 11.375 1.137 10.561 1.00 1.86 C ATOM 771 OE1 GLU A 49 11.978 0.046 10.648 1.00 1.91 O ATOM 772 OE2 GLU A 49 11.902 2.270 10.554 1.00 3.40 O ATOM 0 H GLU A 49 8.364 -1.263 7.655 1.00 0.61 H new ATOM 0 HA GLU A 49 7.631 -0.459 10.270 1.00 0.68 H new ATOM 0 HB2 GLU A 49 9.932 -0.756 9.334 1.00 0.90 H new ATOM 0 HB3 GLU A 49 9.690 0.675 8.351 1.00 0.90 H new ATOM 0 HG2 GLU A 49 9.458 2.085 10.332 1.00 1.85 H new ATOM 0 HG3 GLU A 49 9.442 0.688 11.389 1.00 1.85 H new ATOM 779 N ASP A 50 7.151 1.798 7.890 1.00 0.59 N ATOM 780 CA ASP A 50 6.395 2.996 7.528 1.00 0.63 C ATOM 781 C ASP A 50 4.904 2.735 7.742 1.00 0.42 C ATOM 782 O ASP A 50 4.219 3.463 8.459 1.00 0.39 O ATOM 783 CB ASP A 50 6.635 3.376 6.059 1.00 0.88 C ATOM 784 CG ASP A 50 8.064 3.788 5.754 1.00 1.46 C ATOM 785 OD1 ASP A 50 8.354 4.994 5.893 1.00 2.02 O ATOM 786 OD2 ASP A 50 8.819 2.882 5.337 1.00 2.93 O ATOM 0 H ASP A 50 7.745 1.445 7.140 1.00 0.59 H new ATOM 0 HA ASP A 50 6.730 3.820 8.159 1.00 0.63 H new ATOM 0 HB2 ASP A 50 6.369 2.529 5.427 1.00 0.88 H new ATOM 0 HB3 ASP A 50 5.967 4.195 5.792 1.00 0.88 H new ATOM 791 N CYS A 51 4.414 1.669 7.103 1.00 0.36 N ATOM 792 CA CYS A 51 3.027 1.228 7.171 1.00 0.28 C ATOM 793 C CYS A 51 2.497 1.160 8.607 1.00 0.26 C ATOM 794 O CYS A 51 1.463 1.754 8.924 1.00 0.35 O ATOM 795 CB CYS A 51 2.933 -0.123 6.468 1.00 0.23 C ATOM 796 SG CYS A 51 1.355 -0.976 6.629 1.00 0.37 S ATOM 0 H CYS A 51 4.992 1.075 6.508 1.00 0.36 H new ATOM 0 HA CYS A 51 2.392 1.959 6.670 1.00 0.28 H new ATOM 0 HB2 CYS A 51 3.140 0.024 5.408 1.00 0.23 H new ATOM 0 HB3 CYS A 51 3.717 -0.771 6.859 1.00 0.23 H new ATOM 801 N MET A 52 3.208 0.458 9.492 1.00 0.27 N ATOM 802 CA MET A 52 2.879 0.439 10.909 1.00 0.39 C ATOM 803 C MET A 52 2.938 1.848 11.500 1.00 0.46 C ATOM 804 O MET A 52 2.001 2.250 12.181 1.00 0.50 O ATOM 805 CB MET A 52 3.784 -0.532 11.687 1.00 0.56 C ATOM 806 CG MET A 52 3.145 -1.918 11.883 1.00 0.86 C ATOM 807 SD MET A 52 2.782 -2.314 13.617 1.00 2.15 S ATOM 808 CE MET A 52 1.848 -3.851 13.449 1.00 2.10 C ATOM 0 H MET A 52 4.020 -0.107 9.244 1.00 0.27 H new ATOM 0 HA MET A 52 1.856 0.075 11.007 1.00 0.39 H new ATOM 0 HB2 MET A 52 4.729 -0.645 11.156 1.00 0.56 H new ATOM 0 HB3 MET A 52 4.016 -0.103 12.662 1.00 0.56 H new ATOM 0 HG2 MET A 52 2.221 -1.967 11.307 1.00 0.86 H new ATOM 0 HG3 MET A 52 3.814 -2.677 11.478 1.00 0.86 H new ATOM 0 HE1 MET A 52 1.559 -4.211 14.436 1.00 2.10 H new ATOM 0 HE2 MET A 52 0.954 -3.670 12.852 1.00 2.10 H new ATOM 0 HE3 MET A 52 2.467 -4.601 12.957 1.00 2.10 H new ATOM 818 N ARG A 53 4.004 2.612 11.256 1.00 0.55 N ATOM 819 CA ARG A 53 4.108 3.949 11.825 1.00 0.66 C ATOM 820 C ARG A 53 2.890 4.809 11.455 1.00 0.63 C ATOM 821 O ARG A 53 2.422 5.589 12.279 1.00 0.71 O ATOM 822 CB ARG A 53 5.435 4.619 11.443 1.00 0.82 C ATOM 823 CG ARG A 53 5.688 5.840 12.350 1.00 2.18 C ATOM 824 CD ARG A 53 5.870 7.134 11.547 1.00 3.61 C ATOM 825 NE ARG A 53 7.233 7.250 11.003 1.00 3.82 N ATOM 826 CZ ARG A 53 8.300 7.672 11.704 1.00 4.04 C ATOM 827 NH1 ARG A 53 8.169 7.960 13.004 1.00 3.99 N ATOM 828 NH2 ARG A 53 9.489 7.805 11.106 1.00 4.69 N ATOM 0 H ARG A 53 4.795 2.330 10.677 1.00 0.55 H new ATOM 0 HA ARG A 53 4.108 3.852 12.911 1.00 0.66 H new ATOM 0 HB2 ARG A 53 6.254 3.906 11.542 1.00 0.82 H new ATOM 0 HB3 ARG A 53 5.408 4.930 10.399 1.00 0.82 H new ATOM 0 HG2 ARG A 53 4.852 5.957 13.039 1.00 2.18 H new ATOM 0 HG3 ARG A 53 6.577 5.662 12.955 1.00 2.18 H new ATOM 0 HD2 ARG A 53 5.149 7.160 10.730 1.00 3.61 H new ATOM 0 HD3 ARG A 53 5.659 7.992 12.186 1.00 3.61 H new ATOM 0 HE ARG A 53 7.378 6.992 10.027 1.00 3.82 H new ATOM 0 HH11 ARG A 53 7.262 7.859 13.460 1.00 3.99 H new ATOM 0 HH12 ARG A 53 8.976 8.280 13.539 1.00 3.99 H new ATOM 0 HH21 ARG A 53 9.589 7.586 10.115 1.00 4.69 H new ATOM 0 HH22 ARG A 53 10.296 8.125 11.641 1.00 4.69 H new ATOM 842 N THR A 54 2.362 4.663 10.235 1.00 0.57 N ATOM 843 CA THR A 54 1.095 5.278 9.869 1.00 0.64 C ATOM 844 C THR A 54 -0.077 4.662 10.646 1.00 0.56 C ATOM 845 O THR A 54 -0.815 5.391 11.304 1.00 0.71 O ATOM 846 CB THR A 54 0.877 5.177 8.352 1.00 0.85 C ATOM 847 OG1 THR A 54 2.000 5.702 7.676 1.00 0.96 O ATOM 848 CG2 THR A 54 -0.362 5.961 7.905 1.00 0.89 C ATOM 0 H THR A 54 2.798 4.122 9.488 1.00 0.57 H new ATOM 0 HA THR A 54 1.136 6.333 10.142 1.00 0.64 H new ATOM 0 HB THR A 54 0.734 4.124 8.111 1.00 0.85 H new ATOM 0 HG1 THR A 54 2.077 5.281 6.794 1.00 0.96 H new ATOM 0 HG21 THR A 54 -0.483 5.866 6.826 1.00 0.89 H new ATOM 0 HG22 THR A 54 -1.245 5.563 8.406 1.00 0.89 H new ATOM 0 HG23 THR A 54 -0.241 7.013 8.165 1.00 0.89 H new ATOM 856 N CYS A 55 -0.315 3.350 10.499 1.00 0.53 N ATOM 857 CA CYS A 55 -1.546 2.729 10.990 1.00 0.66 C ATOM 858 C CYS A 55 -1.349 2.092 12.369 1.00 0.96 C ATOM 859 O CYS A 55 -1.981 2.505 13.338 1.00 1.90 O ATOM 860 CB CYS A 55 -2.097 1.711 9.982 1.00 1.03 C ATOM 861 SG CYS A 55 -3.904 1.622 10.028 1.00 1.87 S ATOM 0 H CYS A 55 0.330 2.703 10.045 1.00 0.53 H new ATOM 0 HA CYS A 55 -2.286 3.522 11.101 1.00 0.66 H new ATOM 0 HB2 CYS A 55 -1.773 1.983 8.978 1.00 1.03 H new ATOM 0 HB3 CYS A 55 -1.680 0.727 10.196 1.00 1.03 H new