USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 154:sc= -0.0806 (180deg=-0.655) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.800 2.725 5.055 1.00 0.00 N ATOM 2 CA SER A 1 13.403 3.082 4.885 1.00 0.00 C ATOM 3 C SER A 1 13.174 3.655 3.485 1.00 0.00 C ATOM 4 O SER A 1 12.360 3.136 2.724 1.00 0.00 O ATOM 5 CB SER A 1 12.958 4.089 5.949 1.00 0.00 C ATOM 6 OG SER A 1 13.175 3.600 7.270 1.00 0.00 O ATOM 0 H1 SER A 1 14.946 2.337 6.009 1.00 0.00 H new ATOM 0 H2 SER A 1 15.065 2.011 4.347 1.00 0.00 H new ATOM 0 H3 SER A 1 15.392 3.571 4.932 1.00 0.00 H new ATOM 0 HA SER A 1 12.804 2.179 5.003 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.503 5.023 5.814 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.900 4.314 5.815 1.00 0.00 H new ATOM 0 HG SER A 1 12.880 4.272 7.920 1.00 0.00 H new ATOM 12 N LEU A 2 13.908 4.717 3.188 1.00 0.00 N ATOM 13 CA LEU A 2 13.797 5.366 1.893 1.00 0.00 C ATOM 14 C LEU A 2 14.302 4.416 0.806 1.00 0.00 C ATOM 15 O LEU A 2 13.997 4.594 -0.372 1.00 0.00 O ATOM 16 CB LEU A 2 14.509 6.719 1.908 1.00 0.00 C ATOM 17 CG LEU A 2 15.913 6.745 1.299 1.00 0.00 C ATOM 18 CD1 LEU A 2 16.758 5.580 1.820 1.00 0.00 C ATOM 19 CD2 LEU A 2 15.848 6.765 -0.230 1.00 0.00 C ATOM 0 H LEU A 2 14.582 5.145 3.823 1.00 0.00 H new ATOM 0 HA LEU A 2 12.754 5.585 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.889 7.439 1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.576 7.061 2.941 1.00 0.00 H new ATOM 0 HG LEU A 2 16.404 7.666 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 2 17.751 5.622 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.846 5.651 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 2 16.280 4.637 1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 2 16.859 6.783 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.330 5.873 -0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.308 7.653 -0.560 1.00 0.00 H new ATOM 31 N LYS A 3 15.069 3.426 1.240 1.00 0.00 N ATOM 32 CA LYS A 3 15.621 2.447 0.319 1.00 0.00 C ATOM 33 C LYS A 3 14.592 1.340 0.082 1.00 0.00 C ATOM 34 O LYS A 3 13.847 0.976 0.990 1.00 0.00 O ATOM 35 CB LYS A 3 16.970 1.934 0.827 1.00 0.00 C ATOM 36 CG LYS A 3 18.115 2.440 -0.052 1.00 0.00 C ATOM 37 CD LYS A 3 18.540 1.375 -1.065 1.00 0.00 C ATOM 38 CE LYS A 3 18.120 1.768 -2.483 1.00 0.00 C ATOM 39 NZ LYS A 3 19.308 1.926 -3.350 1.00 0.00 N ATOM 0 H LYS A 3 15.321 3.281 2.218 1.00 0.00 H new ATOM 0 HA LYS A 3 15.825 2.906 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.124 2.262 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.968 0.844 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.803 3.343 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.965 2.712 0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.621 1.242 -1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.091 0.417 -0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.459 1.007 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 3 17.555 2.700 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.005 2.193 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.924 2.669 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.831 1.028 -3.390 1.00 0.00 H new ATOM 53 N GLY A 4 14.585 0.835 -1.144 1.00 0.00 N ATOM 54 CA GLY A 4 13.661 -0.223 -1.511 1.00 0.00 C ATOM 55 C GLY A 4 13.142 -0.026 -2.938 1.00 0.00 C ATOM 56 O GLY A 4 12.090 0.579 -3.142 1.00 0.00 O ATOM 0 H GLY A 4 15.205 1.140 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.159 -1.189 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.823 -0.237 -0.814 1.00 0.00 H new ATOM 60 N PHE A 5 13.904 -0.549 -3.887 1.00 0.00 N ATOM 61 CA PHE A 5 13.535 -0.439 -5.289 1.00 0.00 C ATOM 62 C PHE A 5 12.029 -0.632 -5.475 1.00 0.00 C ATOM 63 O PHE A 5 11.359 0.214 -6.067 1.00 0.00 O ATOM 64 CB PHE A 5 14.276 -1.549 -6.036 1.00 0.00 C ATOM 65 CG PHE A 5 15.277 -1.041 -7.074 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.562 -0.784 -6.713 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.880 -0.844 -8.361 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.490 -0.311 -7.677 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.809 -0.371 -9.326 1.00 0.00 C ATOM 70 CZ PHE A 5 17.095 -0.114 -8.963 1.00 0.00 C ATOM 0 H PHE A 5 14.775 -1.050 -3.713 1.00 0.00 H new ATOM 0 HA PHE A 5 13.797 0.549 -5.666 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.803 -2.170 -5.312 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.546 -2.188 -6.533 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.877 -0.940 -5.692 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.859 -1.047 -8.648 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.511 -0.107 -7.389 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.495 -0.215 -10.347 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.802 0.246 -9.696 1.00 0.00 H new ATOM 80 N ARG A 6 11.539 -1.752 -4.961 1.00 0.00 N ATOM 81 CA ARG A 6 10.125 -2.066 -5.064 1.00 0.00 C ATOM 82 C ARG A 6 9.421 -1.787 -3.734 1.00 0.00 C ATOM 83 O ARG A 6 8.208 -1.592 -3.700 1.00 0.00 O ATOM 84 CB ARG A 6 9.913 -3.532 -5.448 1.00 0.00 C ATOM 85 CG ARG A 6 9.940 -3.710 -6.967 1.00 0.00 C ATOM 86 CD ARG A 6 10.152 -5.179 -7.343 1.00 0.00 C ATOM 87 NE ARG A 6 8.943 -5.966 -7.011 1.00 0.00 N ATOM 88 CZ ARG A 6 7.806 -5.949 -7.739 1.00 0.00 C ATOM 89 NH1 ARG A 6 7.712 -5.185 -8.847 1.00 0.00 N ATOM 90 NH2 ARG A 6 6.787 -6.693 -7.350 1.00 0.00 N ATOM 0 H ARG A 6 12.097 -2.452 -4.472 1.00 0.00 H new ATOM 0 HA ARG A 6 9.701 -1.433 -5.843 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.689 -4.147 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.958 -3.880 -5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.004 -3.353 -7.395 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.738 -3.103 -7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.369 -5.263 -8.408 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.014 -5.579 -6.809 1.00 0.00 H new ATOM 0 HE ARG A 6 8.971 -6.558 -6.181 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.504 -4.614 -9.141 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.849 -5.179 -9.390 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.866 -7.268 -6.512 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.920 -6.692 -7.888 1.00 0.00 H new ATOM 103 N LEU A 7 10.213 -1.778 -2.672 1.00 0.00 N ATOM 104 CA LEU A 7 9.681 -1.527 -1.344 1.00 0.00 C ATOM 105 C LEU A 7 8.880 -0.224 -1.358 1.00 0.00 C ATOM 106 O LEU A 7 7.833 -0.127 -0.720 1.00 0.00 O ATOM 107 CB LEU A 7 10.803 -1.548 -0.304 1.00 0.00 C ATOM 108 CG LEU A 7 10.552 -2.406 0.937 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.720 -3.361 1.189 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.252 -1.532 2.156 1.00 0.00 C ATOM 0 H LEU A 7 11.219 -1.941 -2.705 1.00 0.00 H new ATOM 0 HA LEU A 7 8.993 -2.321 -1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.713 -1.902 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.991 -0.524 0.019 1.00 0.00 H new ATOM 0 HG LEU A 7 9.669 -3.019 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.516 -3.959 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.844 -4.019 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.634 -2.786 1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.077 -2.167 3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.100 -0.876 2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.364 -0.930 1.962 1.00 0.00 H new ATOM 122 N VAL A 8 9.404 0.747 -2.093 1.00 0.00 N ATOM 123 CA VAL A 8 8.751 2.041 -2.198 1.00 0.00 C ATOM 124 C VAL A 8 7.366 1.858 -2.822 1.00 0.00 C ATOM 125 O VAL A 8 6.407 2.514 -2.417 1.00 0.00 O ATOM 126 CB VAL A 8 9.636 3.012 -2.982 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.897 4.320 -3.267 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.950 3.272 -2.244 1.00 0.00 C ATOM 0 H VAL A 8 10.273 0.663 -2.621 1.00 0.00 H new ATOM 0 HA VAL A 8 8.608 2.478 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 8 9.876 2.549 -3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.549 4.992 -3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.002 4.112 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.612 4.790 -2.325 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.561 3.965 -2.822 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.739 3.704 -1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.488 2.333 -2.117 1.00 0.00 H new ATOM 138 N LEU A 9 7.304 0.965 -3.798 1.00 0.00 N ATOM 139 CA LEU A 9 6.052 0.688 -4.482 1.00 0.00 C ATOM 140 C LEU A 9 5.099 -0.026 -3.521 1.00 0.00 C ATOM 141 O LEU A 9 3.881 0.086 -3.652 1.00 0.00 O ATOM 142 CB LEU A 9 6.308 -0.082 -5.779 1.00 0.00 C ATOM 143 CG LEU A 9 6.323 0.752 -7.062 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.816 -0.077 -8.249 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.950 1.373 -7.327 1.00 0.00 C ATOM 0 H LEU A 9 8.101 0.423 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 9 5.568 1.618 -4.781 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.266 -0.594 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.543 -0.852 -5.878 1.00 0.00 H new ATOM 0 HG LEU A 9 7.028 1.573 -6.928 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.817 0.539 -9.148 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.828 -0.431 -8.051 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.155 -0.931 -8.396 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.987 1.961 -8.244 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.207 0.582 -7.433 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.676 2.019 -6.493 1.00 0.00 H new ATOM 157 N PHE A 10 5.689 -0.746 -2.579 1.00 0.00 N ATOM 158 CA PHE A 10 4.907 -1.478 -1.597 1.00 0.00 C ATOM 159 C PHE A 10 4.340 -0.536 -0.534 1.00 0.00 C ATOM 160 O PHE A 10 3.331 -0.843 0.100 1.00 0.00 O ATOM 161 CB PHE A 10 5.854 -2.475 -0.925 1.00 0.00 C ATOM 162 CG PHE A 10 5.171 -3.760 -0.452 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.894 -4.750 -1.343 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.841 -3.913 0.859 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.261 -5.943 -0.905 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.207 -5.105 1.296 1.00 0.00 C ATOM 167 CZ PHE A 10 3.931 -6.095 0.406 1.00 0.00 C ATOM 0 H PHE A 10 6.699 -0.838 -2.475 1.00 0.00 H new ATOM 0 HA PHE A 10 4.070 -1.977 -2.085 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.648 -2.734 -1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.327 -1.992 -0.070 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.156 -4.628 -2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.061 -3.128 1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.042 -6.729 -1.612 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.944 -5.226 2.336 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.450 -7.002 0.740 1.00 0.00 H new ATOM 177 N VAL A 11 5.012 0.595 -0.371 1.00 0.00 N ATOM 178 CA VAL A 11 4.587 1.584 0.604 1.00 0.00 C ATOM 179 C VAL A 11 3.330 2.290 0.093 1.00 0.00 C ATOM 180 O VAL A 11 2.365 2.464 0.838 1.00 0.00 O ATOM 181 CB VAL A 11 5.736 2.551 0.903 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.297 3.633 1.892 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.964 1.800 1.419 1.00 0.00 C ATOM 0 H VAL A 11 5.848 0.848 -0.898 1.00 0.00 H new ATOM 0 HA VAL A 11 4.329 1.104 1.548 1.00 0.00 H new ATOM 0 HB VAL A 11 6.013 3.043 -0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.131 4.307 2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.466 4.197 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.981 3.166 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.765 2.510 1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.707 1.269 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.296 1.085 0.666 1.00 0.00 H new ATOM 193 N LYS A 12 3.380 2.678 -1.172 1.00 0.00 N ATOM 194 CA LYS A 12 2.256 3.360 -1.791 1.00 0.00 C ATOM 195 C LYS A 12 1.083 2.387 -1.922 1.00 0.00 C ATOM 196 O LYS A 12 -0.034 2.794 -2.238 1.00 0.00 O ATOM 197 CB LYS A 12 2.678 3.996 -3.116 1.00 0.00 C ATOM 198 CG LYS A 12 2.185 5.441 -3.214 1.00 0.00 C ATOM 199 CD LYS A 12 0.841 5.513 -3.942 1.00 0.00 C ATOM 200 CE LYS A 12 0.734 6.796 -4.769 1.00 0.00 C ATOM 201 NZ LYS A 12 -0.032 6.550 -6.010 1.00 0.00 N ATOM 0 H LYS A 12 4.182 2.533 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 12 1.918 4.184 -1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.764 3.972 -3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.277 3.414 -3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.084 5.863 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.922 6.046 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.729 4.646 -4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.028 5.474 -3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.247 7.574 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.731 7.161 -5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.095 7.431 -6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.449 5.822 -6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.989 6.224 -5.768 1.00 0.00 H new ATOM 215 N ARG A 13 1.375 1.119 -1.671 1.00 0.00 N ATOM 216 CA ARG A 13 0.359 0.085 -1.756 1.00 0.00 C ATOM 217 C ARG A 13 -0.391 -0.033 -0.428 1.00 0.00 C ATOM 218 O ARG A 13 -1.597 -0.275 -0.412 1.00 0.00 O ATOM 219 CB ARG A 13 0.979 -1.269 -2.107 1.00 0.00 C ATOM 220 CG ARG A 13 0.682 -1.649 -3.559 1.00 0.00 C ATOM 221 CD ARG A 13 1.949 -1.575 -4.415 1.00 0.00 C ATOM 222 NE ARG A 13 1.838 -2.501 -5.564 1.00 0.00 N ATOM 223 CZ ARG A 13 2.572 -2.398 -6.692 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.478 -1.408 -6.833 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.390 -3.281 -7.657 1.00 0.00 N ATOM 0 H ARG A 13 2.302 0.785 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.337 0.368 -2.546 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.057 -1.231 -1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.587 -2.036 -1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.271 -2.658 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.076 -0.980 -3.966 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.098 -0.556 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.820 -1.832 -3.813 1.00 0.00 H new ATOM 0 HE ARG A 13 1.165 -3.265 -5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.613 -0.729 -6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.028 -1.338 -7.689 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.703 -4.026 -7.543 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.936 -3.218 -8.516 1.00 0.00 H new ATOM 238 N TYR A 14 0.354 0.142 0.653 1.00 0.00 N ATOM 239 CA TYR A 14 -0.225 0.058 1.983 1.00 0.00 C ATOM 240 C TYR A 14 -1.099 1.279 2.280 1.00 0.00 C ATOM 241 O TYR A 14 -2.064 1.188 3.036 1.00 0.00 O ATOM 242 CB TYR A 14 0.955 0.042 2.957 1.00 0.00 C ATOM 243 CG TYR A 14 1.139 1.347 3.732 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.176 1.757 4.632 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.268 2.114 3.533 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.350 2.986 5.362 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.443 3.343 4.263 1.00 0.00 C ATOM 248 CZ TYR A 14 1.475 3.718 5.143 1.00 0.00 C ATOM 249 OH TYR A 14 1.639 4.879 5.832 1.00 0.00 O ATOM 0 H TYR A 14 1.354 0.342 0.635 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.853 -0.828 2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.816 -0.774 3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.868 -0.171 2.402 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.708 1.156 4.789 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.021 1.793 2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.396 3.319 6.068 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.322 3.953 4.116 1.00 0.00 H new ATOM 0 HH TYR A 14 2.488 5.295 5.575 1.00 0.00 H new ATOM 259 N VAL A 15 -0.728 2.394 1.667 1.00 0.00 N ATOM 260 CA VAL A 15 -1.465 3.632 1.855 1.00 0.00 C ATOM 261 C VAL A 15 -2.779 3.562 1.073 1.00 0.00 C ATOM 262 O VAL A 15 -3.736 4.265 1.395 1.00 0.00 O ATOM 263 CB VAL A 15 -0.595 4.826 1.456 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.146 6.126 2.044 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.860 4.607 1.876 1.00 0.00 C ATOM 0 H VAL A 15 0.073 2.466 1.040 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.719 3.769 2.906 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.621 4.913 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.509 6.959 1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.158 6.292 1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.164 6.055 3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.458 5.470 1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.912 4.482 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.249 3.713 1.389 1.00 0.00 H new ATOM 275 N ARG A 16 -2.782 2.709 0.059 1.00 0.00 N ATOM 276 CA ARG A 16 -3.962 2.538 -0.771 1.00 0.00 C ATOM 277 C ARG A 16 -4.930 1.548 -0.121 1.00 0.00 C ATOM 278 O ARG A 16 -6.125 1.558 -0.415 1.00 0.00 O ATOM 279 CB ARG A 16 -3.586 2.033 -2.166 1.00 0.00 C ATOM 280 CG ARG A 16 -3.036 3.169 -3.030 1.00 0.00 C ATOM 281 CD ARG A 16 -4.130 3.756 -3.924 1.00 0.00 C ATOM 282 NE ARG A 16 -4.180 3.025 -5.210 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.638 3.555 -6.364 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.089 4.826 -6.403 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.637 2.811 -7.454 1.00 0.00 N ATOM 0 H ARG A 16 -1.986 2.129 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.443 3.511 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.841 1.242 -2.082 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.461 1.597 -2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.625 3.951 -2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.217 2.798 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.095 3.691 -3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.935 4.813 -4.105 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.848 2.061 -5.225 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.086 5.395 -5.556 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.433 5.218 -7.279 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.294 1.851 -7.416 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.980 3.196 -8.334 1.00 0.00 H new ATOM 298 N LYS A 17 -4.379 0.717 0.751 1.00 0.00 N ATOM 299 CA LYS A 17 -5.179 -0.279 1.445 1.00 0.00 C ATOM 300 C LYS A 17 -5.738 0.330 2.732 1.00 0.00 C ATOM 301 O LYS A 17 -6.711 -0.175 3.291 1.00 0.00 O ATOM 302 CB LYS A 17 -4.368 -1.556 1.671 1.00 0.00 C ATOM 303 CG LYS A 17 -5.232 -2.800 1.456 1.00 0.00 C ATOM 304 CD LYS A 17 -5.069 -3.341 0.034 1.00 0.00 C ATOM 305 CE LYS A 17 -6.432 -3.575 -0.622 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.286 -4.412 -1.834 1.00 0.00 N ATOM 0 H LYS A 17 -3.388 0.712 0.993 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.032 -0.575 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.518 -1.577 0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.964 -1.560 2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.954 -3.570 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.279 -2.556 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.490 -2.636 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.508 -4.275 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.104 -4.062 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.885 -2.619 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.220 -4.561 -2.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.662 -3.933 -2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.874 -5.331 -1.574 1.00 0.00 H new ATOM 320 N MET A 18 -5.100 1.407 3.166 1.00 0.00 N ATOM 321 CA MET A 18 -5.522 2.091 4.377 1.00 0.00 C ATOM 322 C MET A 18 -6.828 2.853 4.149 1.00 0.00 C ATOM 323 O MET A 18 -7.734 2.802 4.980 1.00 0.00 O ATOM 324 CB MET A 18 -4.430 3.068 4.817 1.00 0.00 C ATOM 325 CG MET A 18 -3.698 2.550 6.057 1.00 0.00 C ATOM 326 SD MET A 18 -3.656 3.816 7.315 1.00 0.00 S ATOM 327 CE MET A 18 -3.964 2.822 8.765 1.00 0.00 C ATOM 0 H MET A 18 -4.293 1.823 2.700 1.00 0.00 H new ATOM 0 HA MET A 18 -5.690 1.345 5.154 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.718 3.213 4.004 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.872 4.041 5.031 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.199 1.661 6.440 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.683 2.254 5.793 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.971 3.460 9.649 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.930 2.326 8.668 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.180 2.072 8.865 1.00 0.00 H new ATOM 337 N ARG A 19 -6.885 3.543 3.020 1.00 0.00 N ATOM 338 CA ARG A 19 -8.066 4.315 2.672 1.00 0.00 C ATOM 339 C ARG A 19 -9.256 3.386 2.431 1.00 0.00 C ATOM 340 O ARG A 19 -10.387 3.713 2.787 1.00 0.00 O ATOM 341 CB ARG A 19 -7.824 5.159 1.419 1.00 0.00 C ATOM 342 CG ARG A 19 -6.587 6.045 1.584 1.00 0.00 C ATOM 343 CD ARG A 19 -6.762 7.018 2.751 1.00 0.00 C ATOM 344 NE ARG A 19 -6.632 8.412 2.270 1.00 0.00 N ATOM 345 CZ ARG A 19 -6.687 9.497 3.071 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.869 9.358 4.401 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.559 10.696 2.535 1.00 0.00 N ATOM 0 H ARG A 19 -6.132 3.584 2.333 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.284 4.980 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.695 4.506 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.697 5.781 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.709 5.422 1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.409 6.603 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.739 6.873 3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.014 6.818 3.518 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.492 8.562 1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.966 8.428 4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.909 10.183 4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.421 10.793 1.529 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.598 11.526 3.127 1.00 0.00 H new ATOM 360 N LYS A 20 -8.961 2.243 1.827 1.00 0.00 N ATOM 361 CA LYS A 20 -9.992 1.263 1.533 1.00 0.00 C ATOM 362 C LYS A 20 -11.085 1.917 0.686 1.00 0.00 C ATOM 363 O LYS A 20 -11.094 3.135 0.511 1.00 0.00 O ATOM 364 CB LYS A 20 -10.514 0.631 2.826 1.00 0.00 C ATOM 365 CG LYS A 20 -10.104 -0.840 2.920 1.00 0.00 C ATOM 366 CD LYS A 20 -11.146 -1.651 3.694 1.00 0.00 C ATOM 367 CE LYS A 20 -10.626 -2.032 5.081 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.498 -3.053 5.701 1.00 0.00 N ATOM 0 H LYS A 20 -8.022 1.975 1.533 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.580 0.442 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.124 1.177 3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.600 0.713 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.987 -1.253 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.135 -0.921 3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.063 -1.071 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.398 -2.553 3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.608 -2.415 5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.585 -1.147 5.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.129 -3.299 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.462 -2.675 5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.516 -3.904 5.103 1.00 0.00 H new ATOM 382 N LEU A 21 -11.979 1.079 0.179 1.00 0.00 N ATOM 383 CA LEU A 21 -13.072 1.561 -0.647 1.00 0.00 C ATOM 384 C LEU A 21 -14.001 2.431 0.201 1.00 0.00 C ATOM 385 O LEU A 21 -14.814 1.915 0.966 1.00 0.00 O ATOM 386 CB LEU A 21 -13.781 0.391 -1.332 1.00 0.00 C ATOM 387 CG LEU A 21 -14.271 -0.728 -0.411 1.00 0.00 C ATOM 388 CD1 LEU A 21 -15.722 -1.101 -0.726 1.00 0.00 C ATOM 389 CD2 LEU A 21 -13.341 -1.941 -0.477 1.00 0.00 C ATOM 0 H LEU A 21 -11.968 0.070 0.325 1.00 0.00 H new ATOM 0 HA LEU A 21 -12.693 2.190 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.637 0.782 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.101 -0.041 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.247 -0.360 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.046 -1.899 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -16.360 -0.229 -0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -15.794 -1.442 -1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.713 -2.721 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.308 -2.319 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.338 -1.648 -0.167 1.00 0.00 H new ATOM 401 N LYS A 22 -13.849 3.738 0.038 1.00 0.00 N ATOM 402 CA LYS A 22 -14.664 4.684 0.779 1.00 0.00 C ATOM 403 C LYS A 22 -16.123 4.224 0.754 1.00 0.00 C ATOM 404 O LYS A 22 -16.619 3.669 1.733 1.00 0.00 O ATOM 405 CB LYS A 22 -14.458 6.103 0.244 1.00 0.00 C ATOM 406 CG LYS A 22 -14.420 7.120 1.386 1.00 0.00 C ATOM 407 CD LYS A 22 -13.214 8.051 1.252 1.00 0.00 C ATOM 408 CE LYS A 22 -13.497 9.174 0.253 1.00 0.00 C ATOM 409 NZ LYS A 22 -14.571 10.058 0.756 1.00 0.00 N ATOM 0 H LYS A 22 -13.173 4.163 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 22 -14.357 4.714 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.527 6.151 -0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.263 6.356 -0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.339 7.707 1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -14.376 6.597 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.970 8.478 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.344 7.481 0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.590 9.754 0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.788 8.749 -0.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.464 11.006 0.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.497 9.666 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -14.509 10.125 1.792 1.00 0.00 H new ATOM 423 N LEU A 23 -16.769 4.471 -0.377 1.00 0.00 N ATOM 424 CA LEU A 23 -18.161 4.090 -0.542 1.00 0.00 C ATOM 425 C LEU A 23 -18.312 2.594 -0.256 1.00 0.00 C ATOM 426 O LEU A 23 -19.236 1.954 -0.755 1.00 0.00 O ATOM 427 CB LEU A 23 -18.670 4.507 -1.923 1.00 0.00 C ATOM 428 CG LEU A 23 -18.944 6.000 -2.114 1.00 0.00 C ATOM 429 CD1 LEU A 23 -18.779 6.404 -3.580 1.00 0.00 C ATOM 430 CD2 LEU A 23 -20.322 6.379 -1.567 1.00 0.00 C ATOM 0 H LEU A 23 -16.354 4.930 -1.187 1.00 0.00 H new ATOM 0 HA LEU A 23 -18.789 4.617 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.938 4.194 -2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -19.590 3.960 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 23 -18.205 6.559 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -18.979 7.470 -3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -17.760 6.192 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -19.480 5.839 -4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -20.492 7.445 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -21.091 5.813 -2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -20.367 6.149 -0.502 1.00 0.00 H new TER 442 LEU A 23