USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 174 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 34 CYS SG : rot -70:sc= -1.76 USER MOD Set 1.2: A 37 CYS SG : rot -87:sc= -1.67! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.68 K(o=-10,f=-12!) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -3.27! K(o=-10!,f=-11) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 13:sc= 0.801 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.00702 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -11:sc= 0.734 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.364 1.647 -2.636 1.00 0.64 N ATOM 38 CA PHE A 32 -6.942 1.442 -2.410 1.00 0.51 C ATOM 39 C PHE A 32 -6.721 0.117 -1.702 1.00 0.49 C ATOM 40 O PHE A 32 -7.012 -0.016 -0.515 1.00 0.67 O ATOM 41 CB PHE A 32 -6.357 2.592 -1.585 1.00 0.47 C ATOM 42 CG PHE A 32 -6.482 3.928 -2.259 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.617 4.288 -3.279 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.468 4.823 -1.872 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.735 5.514 -3.905 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.589 6.051 -2.492 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.720 6.397 -3.509 1.00 1.68 C ATOM 0 HA PHE A 32 -6.432 1.420 -3.373 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.861 2.631 -0.620 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.304 2.389 -1.387 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.842 3.603 -3.588 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -8.149 4.557 -1.077 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.058 5.781 -4.703 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.361 6.740 -2.183 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.811 7.358 -3.994 1.00 1.68 H new ATOM 57 N SER A 33 -6.229 -0.864 -2.437 1.00 0.69 N ATOM 58 CA SER A 33 -6.059 -2.201 -1.899 1.00 0.73 C ATOM 59 C SER A 33 -4.620 -2.683 -2.052 1.00 0.80 C ATOM 60 O SER A 33 -4.019 -2.578 -3.121 1.00 1.06 O ATOM 61 CB SER A 33 -7.023 -3.159 -2.592 1.00 0.83 C ATOM 62 OG SER A 33 -8.360 -2.704 -2.454 1.00 1.39 O ATOM 0 H SER A 33 -5.940 -0.759 -3.410 1.00 0.69 H new ATOM 0 HA SER A 33 -6.283 -2.175 -0.833 1.00 0.73 H new ATOM 0 HB2 SER A 33 -6.767 -3.241 -3.648 1.00 0.83 H new ATOM 0 HB3 SER A 33 -6.926 -4.156 -2.163 1.00 0.83 H new ATOM 0 HG SER A 33 -8.966 -3.328 -2.905 1.00 1.39 H new ATOM 68 N CYS A 34 -4.082 -3.203 -0.962 1.00 0.68 N ATOM 69 CA CYS A 34 -2.734 -3.737 -0.930 1.00 0.74 C ATOM 70 C CYS A 34 -2.793 -5.240 -1.177 1.00 0.63 C ATOM 71 O CYS A 34 -2.757 -6.030 -0.234 1.00 0.67 O ATOM 72 CB CYS A 34 -2.117 -3.468 0.443 1.00 0.78 C ATOM 73 SG CYS A 34 -0.327 -3.276 0.451 1.00 0.93 S ATOM 0 H CYS A 34 -4.572 -3.266 -0.070 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.126 -3.261 -1.699 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.566 -2.564 0.855 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.382 -4.288 1.110 1.00 0.78 H new ATOM 0 HG CYS A 34 0.234 -4.423 0.208 1.00 0.93 H new ATOM 78 N ARG A 35 -2.879 -5.613 -2.455 1.00 0.74 N ATOM 79 CA ARG A 35 -3.088 -7.004 -2.878 1.00 0.80 C ATOM 80 C ARG A 35 -2.181 -7.993 -2.144 1.00 0.65 C ATOM 81 O ARG A 35 -2.634 -9.050 -1.715 1.00 0.74 O ATOM 82 CB ARG A 35 -2.842 -7.129 -4.383 1.00 1.19 C ATOM 83 CG ARG A 35 -3.147 -8.507 -4.945 1.00 1.95 C ATOM 84 CD ARG A 35 -2.612 -8.656 -6.360 1.00 2.45 C ATOM 85 NE ARG A 35 -1.153 -8.600 -6.391 1.00 3.17 N ATOM 86 CZ ARG A 35 -0.416 -8.514 -7.498 1.00 3.95 C ATOM 87 NH1 ARG A 35 -0.995 -8.461 -8.693 1.00 4.08 N ATOM 88 NH2 ARG A 35 0.904 -8.480 -7.393 1.00 4.92 N ATOM 0 H ARG A 35 -2.806 -4.957 -3.232 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.119 -7.256 -2.630 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -3.453 -6.392 -4.903 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -1.801 -6.884 -4.592 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -2.705 -9.270 -4.304 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -4.224 -8.673 -4.942 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -2.949 -9.604 -6.779 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -3.021 -7.865 -6.989 1.00 2.45 H new ATOM 0 HE ARG A 35 -0.661 -8.629 -5.498 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -2.012 -8.486 -8.769 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.423 -8.395 -9.535 1.00 4.08 H new ATOM 0 HH21 ARG A 35 1.344 -8.520 -6.473 1.00 4.92 H new ATOM 0 HH22 ARG A 35 1.481 -8.414 -8.232 1.00 4.92 H new ATOM 102 N GLU A 36 -0.911 -7.632 -1.986 1.00 0.65 N ATOM 103 CA GLU A 36 0.085 -8.546 -1.429 1.00 0.71 C ATOM 104 C GLU A 36 -0.244 -8.963 0.000 1.00 0.60 C ATOM 105 O GLU A 36 0.100 -10.064 0.423 1.00 0.70 O ATOM 106 CB GLU A 36 1.468 -7.900 -1.448 1.00 0.98 C ATOM 107 CG GLU A 36 1.845 -7.313 -2.793 1.00 0.90 C ATOM 108 CD GLU A 36 1.826 -8.337 -3.911 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.813 -9.082 -4.046 1.00 2.64 O ATOM 110 OE2 GLU A 36 0.826 -8.400 -4.657 1.00 2.03 O ATOM 0 H GLU A 36 -0.546 -6.713 -2.235 1.00 0.65 H new ATOM 0 HA GLU A 36 0.075 -9.438 -2.055 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.502 -7.113 -0.695 1.00 0.98 H new ATOM 0 HB3 GLU A 36 2.212 -8.645 -1.165 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.156 -6.504 -3.036 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.841 -6.874 -2.726 1.00 0.90 H new ATOM 117 N CYS A 37 -0.901 -8.089 0.748 1.00 0.52 N ATOM 118 CA CYS A 37 -1.151 -8.368 2.154 1.00 0.55 C ATOM 119 C CYS A 37 -2.650 -8.292 2.478 1.00 0.43 C ATOM 120 O CYS A 37 -3.054 -8.367 3.640 1.00 0.52 O ATOM 121 CB CYS A 37 -0.369 -7.383 3.011 1.00 0.69 C ATOM 122 SG CYS A 37 -1.084 -5.737 3.035 1.00 0.89 S ATOM 0 H CYS A 37 -1.265 -7.197 0.413 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.819 -9.383 2.373 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.315 -7.763 4.031 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.654 -7.322 2.640 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.622 -5.048 2.034 1.00 0.89 H new ATOM 127 N SER A 38 -3.442 -8.119 1.420 1.00 0.37 N ATOM 128 CA SER A 38 -4.915 -8.053 1.472 1.00 0.40 C ATOM 129 C SER A 38 -5.450 -6.989 2.447 1.00 0.32 C ATOM 130 O SER A 38 -6.515 -7.160 3.045 1.00 0.45 O ATOM 131 CB SER A 38 -5.534 -9.433 1.764 1.00 0.59 C ATOM 132 OG SER A 38 -5.064 -9.990 2.981 1.00 1.35 O ATOM 0 H SER A 38 -3.074 -8.017 0.474 1.00 0.37 H new ATOM 0 HA SER A 38 -5.229 -7.738 0.477 1.00 0.40 H new ATOM 0 HB2 SER A 38 -6.619 -9.340 1.805 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.303 -10.113 0.944 1.00 0.59 H new ATOM 0 HG SER A 38 -4.591 -9.302 3.494 1.00 1.35 H new ATOM 138 N LYS A 39 -4.726 -5.889 2.588 1.00 0.24 N ATOM 139 CA LYS A 39 -5.189 -4.760 3.395 1.00 0.30 C ATOM 140 C LYS A 39 -5.739 -3.665 2.474 1.00 0.34 C ATOM 141 O LYS A 39 -5.401 -3.629 1.293 1.00 0.62 O ATOM 142 CB LYS A 39 -4.027 -4.225 4.237 1.00 0.43 C ATOM 143 CG LYS A 39 -4.363 -3.966 5.701 1.00 1.14 C ATOM 144 CD LYS A 39 -5.022 -2.613 5.915 1.00 1.45 C ATOM 145 CE LYS A 39 -5.158 -2.299 7.400 1.00 2.19 C ATOM 146 NZ LYS A 39 -5.708 -0.936 7.648 1.00 2.95 N ATOM 0 H LYS A 39 -3.813 -5.750 2.155 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.985 -5.085 4.065 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.204 -4.938 4.189 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.671 -3.296 3.791 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -5.027 -4.751 6.063 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.451 -4.021 6.295 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -4.432 -1.836 5.428 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -6.006 -2.606 5.447 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -5.808 -3.040 7.866 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -4.182 -2.386 7.877 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -5.781 -0.772 8.672 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -5.076 -0.225 7.227 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -6.651 -0.859 7.217 1.00 2.95 H new ATOM 160 N ALA A 40 -6.596 -2.796 2.997 1.00 0.27 N ATOM 161 CA ALA A 40 -7.103 -1.671 2.215 1.00 0.30 C ATOM 162 C ALA A 40 -6.826 -0.352 2.925 1.00 0.27 C ATOM 163 O ALA A 40 -6.784 -0.297 4.154 1.00 0.46 O ATOM 164 CB ALA A 40 -8.591 -1.824 1.936 1.00 0.44 C ATOM 0 H ALA A 40 -6.953 -2.846 3.951 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.579 -1.665 1.259 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.941 -0.973 1.352 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.764 -2.743 1.376 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.136 -1.866 2.879 1.00 0.44 H new ATOM 170 N PHE A 41 -6.640 0.705 2.150 1.00 0.21 N ATOM 171 CA PHE A 41 -6.269 1.999 2.703 1.00 0.22 C ATOM 172 C PHE A 41 -7.378 3.012 2.504 1.00 0.26 C ATOM 173 O PHE A 41 -7.982 3.082 1.436 1.00 0.40 O ATOM 174 CB PHE A 41 -5.003 2.517 2.032 1.00 0.31 C ATOM 175 CG PHE A 41 -3.873 1.535 2.053 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.128 1.343 3.205 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.547 0.814 0.918 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.079 0.450 3.223 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.500 -0.083 0.930 1.00 0.88 C ATOM 180 CZ PHE A 41 -1.799 -0.302 2.098 1.00 0.96 C ATOM 0 H PHE A 41 -6.740 0.693 1.135 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.094 1.865 3.771 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.229 2.777 0.998 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -4.687 3.434 2.529 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -3.372 1.899 4.098 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -4.119 0.955 0.013 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -1.478 0.338 4.113 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -2.230 -0.612 0.028 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.032 -1.061 2.133 1.00 0.96 H new ATOM 190 N SER A 42 -7.636 3.798 3.538 1.00 0.32 N ATOM 191 CA SER A 42 -8.626 4.858 3.470 1.00 0.42 C ATOM 192 C SER A 42 -7.987 6.165 3.008 1.00 0.33 C ATOM 193 O SER A 42 -8.680 7.147 2.742 1.00 0.43 O ATOM 194 CB SER A 42 -9.289 5.040 4.837 1.00 0.62 C ATOM 195 OG SER A 42 -8.315 5.154 5.864 1.00 1.65 O ATOM 0 H SER A 42 -7.168 3.719 4.441 1.00 0.32 H new ATOM 0 HA SER A 42 -9.388 4.578 2.742 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.916 5.931 4.825 1.00 0.62 H new ATOM 0 HB3 SER A 42 -9.943 4.193 5.044 1.00 0.62 H new ATOM 0 HG SER A 42 -8.763 5.271 6.728 1.00 1.65 H new ATOM 201 N ASP A 43 -6.661 6.164 2.911 1.00 0.22 N ATOM 202 CA ASP A 43 -5.914 7.348 2.513 1.00 0.20 C ATOM 203 C ASP A 43 -5.041 7.049 1.301 1.00 0.16 C ATOM 204 O ASP A 43 -4.353 6.029 1.250 1.00 0.16 O ATOM 205 CB ASP A 43 -5.034 7.840 3.666 1.00 0.26 C ATOM 206 CG ASP A 43 -5.834 8.380 4.832 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.410 9.482 4.703 1.00 1.54 O ATOM 208 OD2 ASP A 43 -5.878 7.717 5.891 1.00 1.28 O ATOM 0 H ASP A 43 -6.080 5.349 3.105 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.631 8.126 2.252 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.406 7.019 4.012 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.366 8.619 3.299 1.00 0.26 H new ATOM 213 N PRO A 44 -5.067 7.947 0.304 1.00 0.23 N ATOM 214 CA PRO A 44 -4.308 7.788 -0.942 1.00 0.27 C ATOM 215 C PRO A 44 -2.802 7.843 -0.725 1.00 0.22 C ATOM 216 O PRO A 44 -2.043 7.219 -1.466 1.00 0.26 O ATOM 217 CB PRO A 44 -4.769 8.969 -1.809 1.00 0.38 C ATOM 218 CG PRO A 44 -6.012 9.475 -1.159 1.00 0.52 C ATOM 219 CD PRO A 44 -5.852 9.189 0.304 1.00 0.33 C ATOM 0 HA PRO A 44 -4.491 6.815 -1.397 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -4.005 9.745 -1.854 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.962 8.652 -2.834 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -6.140 10.543 -1.337 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.894 8.977 -1.561 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.333 9.996 0.820 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.814 9.060 0.799 1.00 0.33 H new ATOM 227 N ALA A 45 -2.367 8.569 0.296 1.00 0.21 N ATOM 228 CA ALA A 45 -0.947 8.664 0.589 1.00 0.24 C ATOM 229 C ALA A 45 -0.523 7.507 1.464 1.00 0.21 C ATOM 230 O ALA A 45 0.638 7.114 1.473 1.00 0.25 O ATOM 231 CB ALA A 45 -0.605 9.982 1.250 1.00 0.35 C ATOM 0 H ALA A 45 -2.971 9.095 0.928 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.402 8.618 -0.354 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.465 10.019 1.455 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.876 10.803 0.586 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.157 10.074 2.185 1.00 0.35 H new ATOM 237 N ALA A 46 -1.480 6.958 2.194 1.00 0.19 N ATOM 238 CA ALA A 46 -1.242 5.771 2.989 1.00 0.24 C ATOM 239 C ALA A 46 -0.924 4.597 2.077 1.00 0.24 C ATOM 240 O ALA A 46 -0.061 3.781 2.379 1.00 0.29 O ATOM 241 CB ALA A 46 -2.447 5.472 3.859 1.00 0.31 C ATOM 0 H ALA A 46 -2.432 7.320 2.250 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.388 5.942 3.644 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.255 4.577 4.451 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.633 6.315 4.524 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.320 5.308 3.227 1.00 0.31 H new ATOM 247 N CYS A 47 -1.626 4.535 0.953 1.00 0.23 N ATOM 248 CA CYS A 47 -1.336 3.548 -0.073 1.00 0.31 C ATOM 249 C CYS A 47 0.025 3.839 -0.695 1.00 0.30 C ATOM 250 O CYS A 47 0.814 2.936 -0.937 1.00 0.39 O ATOM 251 CB CYS A 47 -2.428 3.572 -1.146 1.00 0.39 C ATOM 252 SG CYS A 47 -2.169 2.403 -2.499 1.00 1.02 S ATOM 0 H CYS A 47 -2.402 5.159 0.731 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.314 2.556 0.378 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.388 3.358 -0.676 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.493 4.579 -1.559 1.00 0.39 H new ATOM 0 HG CYS A 47 -3.147 2.501 -3.350 1.00 1.02 H new ATOM 258 N LYS A 48 0.295 5.122 -0.907 1.00 0.27 N ATOM 259 CA LYS A 48 1.540 5.576 -1.525 1.00 0.30 C ATOM 260 C LYS A 48 2.736 5.214 -0.655 1.00 0.26 C ATOM 261 O LYS A 48 3.711 4.619 -1.125 1.00 0.31 O ATOM 262 CB LYS A 48 1.469 7.096 -1.725 1.00 0.36 C ATOM 263 CG LYS A 48 2.757 7.742 -2.209 1.00 0.61 C ATOM 264 CD LYS A 48 2.605 9.255 -2.242 1.00 1.43 C ATOM 265 CE LYS A 48 3.883 9.952 -2.668 1.00 1.99 C ATOM 266 NZ LYS A 48 3.712 11.427 -2.709 1.00 2.37 N ATOM 0 H LYS A 48 -0.342 5.878 -0.656 1.00 0.27 H new ATOM 0 HA LYS A 48 1.665 5.083 -2.489 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.678 7.316 -2.442 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.181 7.558 -0.781 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.581 7.466 -1.551 1.00 0.61 H new ATOM 0 HG3 LYS A 48 3.007 7.372 -3.204 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.802 9.522 -2.928 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.312 9.610 -1.254 1.00 1.43 H new ATOM 0 HE2 LYS A 48 4.686 9.697 -1.976 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.184 9.592 -3.652 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.605 11.872 -3.004 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.963 11.671 -3.388 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.449 11.772 -1.764 1.00 2.37 H new ATOM 280 N ALA A 49 2.635 5.553 0.620 1.00 0.24 N ATOM 281 CA ALA A 49 3.715 5.308 1.565 1.00 0.25 C ATOM 282 C ALA A 49 3.913 3.814 1.769 1.00 0.23 C ATOM 283 O ALA A 49 5.033 3.342 1.964 1.00 0.23 O ATOM 284 CB ALA A 49 3.425 5.984 2.895 1.00 0.31 C ATOM 0 H ALA A 49 1.813 6.000 1.026 1.00 0.24 H new ATOM 0 HA ALA A 49 4.632 5.730 1.154 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.243 5.789 3.588 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.326 7.059 2.743 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.497 5.589 3.309 1.00 0.31 H new ATOM 290 N HIS A 50 2.816 3.077 1.707 1.00 0.32 N ATOM 291 CA HIS A 50 2.841 1.645 1.933 1.00 0.39 C ATOM 292 C HIS A 50 3.357 0.911 0.697 1.00 0.37 C ATOM 293 O HIS A 50 3.934 -0.174 0.795 1.00 0.43 O ATOM 294 CB HIS A 50 1.451 1.156 2.311 1.00 0.51 C ATOM 295 CG HIS A 50 1.457 -0.196 2.919 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.615 -0.433 4.262 1.00 0.75 N ATOM 297 CD2 HIS A 50 1.334 -1.405 2.333 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.585 -1.752 4.451 1.00 0.81 C ATOM 299 NE2 HIS A 50 1.415 -2.390 3.306 1.00 0.58 N ATOM 0 H HIS A 50 1.891 3.453 1.500 1.00 0.32 H new ATOM 0 HA HIS A 50 3.523 1.432 2.756 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.002 1.861 3.011 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.821 1.145 1.421 1.00 0.51 H new ATOM 0 HD2 HIS A 50 1.195 -1.578 1.276 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.686 -2.235 5.412 1.00 0.81 H new ATOM 0 HE2 HIS A 50 1.356 -3.399 3.167 1.00 0.58 H new ATOM 307 N GLU A 51 3.143 1.502 -0.467 1.00 0.40 N ATOM 308 CA GLU A 51 3.769 1.019 -1.689 1.00 0.51 C ATOM 309 C GLU A 51 5.276 0.997 -1.503 1.00 0.34 C ATOM 310 O GLU A 51 5.977 0.107 -1.990 1.00 0.35 O ATOM 311 CB GLU A 51 3.417 1.933 -2.864 1.00 0.80 C ATOM 312 CG GLU A 51 2.034 1.711 -3.437 1.00 1.63 C ATOM 313 CD GLU A 51 1.771 2.594 -4.635 1.00 2.52 C ATOM 314 OE1 GLU A 51 2.488 2.468 -5.650 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.836 3.422 -4.566 1.00 3.27 O ATOM 0 H GLU A 51 2.541 2.316 -0.593 1.00 0.40 H new ATOM 0 HA GLU A 51 3.404 0.014 -1.902 1.00 0.51 H new ATOM 0 HB2 GLU A 51 3.500 2.970 -2.539 1.00 0.80 H new ATOM 0 HB3 GLU A 51 4.152 1.787 -3.655 1.00 0.80 H new ATOM 0 HG2 GLU A 51 1.924 0.666 -3.726 1.00 1.63 H new ATOM 0 HG3 GLU A 51 1.287 1.910 -2.669 1.00 1.63 H new ATOM 322 N LYS A 52 5.759 1.987 -0.767 1.00 0.31 N ATOM 323 CA LYS A 52 7.182 2.154 -0.534 1.00 0.39 C ATOM 324 C LYS A 52 7.674 1.261 0.604 1.00 0.35 C ATOM 325 O LYS A 52 8.875 1.180 0.857 1.00 0.57 O ATOM 326 CB LYS A 52 7.506 3.621 -0.234 1.00 0.51 C ATOM 327 CG LYS A 52 6.876 4.594 -1.224 1.00 0.81 C ATOM 328 CD LYS A 52 7.142 4.191 -2.667 1.00 1.63 C ATOM 329 CE LYS A 52 6.329 5.030 -3.642 1.00 2.12 C ATOM 330 NZ LYS A 52 6.448 4.531 -5.039 1.00 2.90 N ATOM 0 H LYS A 52 5.177 2.693 -0.317 1.00 0.31 H new ATOM 0 HA LYS A 52 7.703 1.853 -1.443 1.00 0.39 H new ATOM 0 HB2 LYS A 52 7.162 3.863 0.771 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.588 3.756 -0.242 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.801 4.640 -1.053 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.270 5.595 -1.049 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.204 4.303 -2.887 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.898 3.137 -2.802 1.00 1.63 H new ATOM 0 HE2 LYS A 52 5.281 5.021 -3.342 1.00 2.12 H new ATOM 0 HE3 LYS A 52 6.665 6.066 -3.597 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 5.879 5.130 -5.671 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 7.444 4.563 -5.335 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 6.103 3.551 -5.088 1.00 2.90 H new ATOM 344 N THR A 53 6.755 0.600 1.303 1.00 0.24 N ATOM 345 CA THR A 53 7.142 -0.279 2.399 1.00 0.38 C ATOM 346 C THR A 53 7.151 -1.740 1.955 1.00 0.35 C ATOM 347 O THR A 53 7.953 -2.535 2.443 1.00 0.49 O ATOM 348 CB THR A 53 6.232 -0.108 3.637 1.00 0.52 C ATOM 349 OG1 THR A 53 4.872 -0.417 3.312 1.00 0.58 O ATOM 350 CG2 THR A 53 6.313 1.315 4.171 1.00 0.58 C ATOM 0 H THR A 53 5.751 0.656 1.132 1.00 0.24 H new ATOM 0 HA THR A 53 8.153 0.010 2.687 1.00 0.38 H new ATOM 0 HB THR A 53 6.581 -0.798 4.405 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.779 -0.501 2.340 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.665 1.414 5.042 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.341 1.539 4.456 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.991 2.013 3.398 1.00 0.58 H new ATOM 358 N HIS A 54 6.255 -2.095 1.034 1.00 0.25 N ATOM 359 CA HIS A 54 6.274 -3.441 0.448 1.00 0.32 C ATOM 360 C HIS A 54 7.467 -3.572 -0.490 1.00 0.38 C ATOM 361 O HIS A 54 8.085 -4.630 -0.593 1.00 0.55 O ATOM 362 CB HIS A 54 4.970 -3.758 -0.304 1.00 0.41 C ATOM 363 CG HIS A 54 3.902 -4.407 0.538 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.322 -5.622 0.246 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.259 -3.949 1.634 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.352 -5.847 1.154 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.266 -4.859 2.022 1.00 0.87 N ATOM 0 H HIS A 54 5.518 -1.484 0.681 1.00 0.25 H new ATOM 0 HA HIS A 54 6.363 -4.161 1.261 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.573 -2.833 -0.722 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.200 -4.414 -1.144 1.00 0.41 H new ATOM 0 HD1 HIS A 54 3.581 -6.242 -0.522 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.478 -3.019 2.137 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.724 -6.726 1.169 1.00 0.81 H new ATOM 375 N SER A 55 7.781 -2.485 -1.177 1.00 0.41 N ATOM 376 CA SER A 55 8.999 -2.399 -1.959 1.00 0.54 C ATOM 377 C SER A 55 9.841 -1.251 -1.410 1.00 0.60 C ATOM 378 O SER A 55 9.718 -0.109 -1.854 1.00 0.69 O ATOM 379 CB SER A 55 8.671 -2.184 -3.440 1.00 0.68 C ATOM 380 OG SER A 55 9.834 -2.285 -4.246 1.00 1.40 O ATOM 0 H SER A 55 7.203 -1.645 -1.207 1.00 0.41 H new ATOM 0 HA SER A 55 9.560 -3.330 -1.883 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.937 -2.922 -3.763 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.217 -1.203 -3.575 1.00 0.68 H new ATOM 0 HG SER A 55 9.594 -2.145 -5.186 1.00 1.40 H new ATOM 386 N PRO A 56 10.689 -1.549 -0.414 1.00 0.63 N ATOM 387 CA PRO A 56 11.421 -0.533 0.349 1.00 0.77 C ATOM 388 C PRO A 56 12.462 0.223 -0.471 1.00 0.88 C ATOM 389 O PRO A 56 13.161 -0.352 -1.312 1.00 1.01 O ATOM 390 CB PRO A 56 12.114 -1.335 1.460 1.00 0.91 C ATOM 391 CG PRO A 56 11.443 -2.668 1.466 1.00 0.90 C ATOM 392 CD PRO A 56 10.998 -2.907 0.056 1.00 0.64 C ATOM 0 HA PRO A 56 10.740 0.239 0.708 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.182 -1.434 1.265 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.011 -0.839 2.425 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.127 -3.449 1.798 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.595 -2.676 2.150 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.779 -3.376 -0.542 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.127 -3.560 0.011 1.00 0.64 H new