USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 151 hydrogens (2 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -110:sc= 0.0187 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0758) USER MOD Single : A 8 MET CE :methyl -162:sc= -0.0917 (180deg=-0.82) USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.382) USER MOD Single : A 13 SER OG : rot 84:sc= 1.17 USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0.41 (180deg=0.365) USER MOD Single : A 16 SER OG : rot 75:sc= 0.00162 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.922 0.931 5.160 1.00 0.00 N ATOM 2 CA MET A 1 -13.514 -0.261 4.485 1.00 0.00 C ATOM 3 C MET A 1 -12.428 -0.991 3.690 1.00 0.00 C ATOM 4 O MET A 1 -11.568 -0.368 3.094 1.00 0.00 O ATOM 5 CB MET A 1 -14.592 0.285 3.535 1.00 0.00 C ATOM 6 CG MET A 1 -15.844 0.677 4.331 1.00 0.00 C ATOM 7 SD MET A 1 -17.225 -0.376 3.830 1.00 0.00 S ATOM 8 CE MET A 1 -17.754 0.596 2.398 1.00 0.00 C ATOM 0 H1 MET A 1 -12.889 0.768 6.187 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.958 1.089 4.803 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.506 1.768 4.961 1.00 0.00 H new ATOM 0 HA MET A 1 -13.936 -0.968 5.200 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.208 1.151 2.996 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.846 -0.468 2.789 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.658 0.569 5.400 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.088 1.725 4.154 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.613 0.116 1.929 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.031 1.599 2.722 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.937 0.660 1.679 1.00 0.00 H new ATOM 20 N ALA A 2 -12.460 -2.301 3.673 1.00 0.00 N ATOM 21 CA ALA A 2 -11.430 -3.065 2.906 1.00 0.00 C ATOM 22 C ALA A 2 -11.587 -2.787 1.411 1.00 0.00 C ATOM 23 O ALA A 2 -12.618 -3.083 0.825 1.00 0.00 O ATOM 24 CB ALA A 2 -11.701 -4.542 3.203 1.00 0.00 C ATOM 0 H ALA A 2 -13.153 -2.872 4.156 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.416 -2.781 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.978 -5.159 2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -11.609 -4.720 4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -12.709 -4.800 2.877 1.00 0.00 H new ATOM 30 N THR A 3 -10.588 -2.221 0.793 1.00 0.00 N ATOM 31 CA THR A 3 -10.682 -1.919 -0.663 1.00 0.00 C ATOM 32 C THR A 3 -9.349 -2.231 -1.373 1.00 0.00 C ATOM 33 O THR A 3 -9.257 -3.181 -2.129 1.00 0.00 O ATOM 34 CB THR A 3 -11.025 -0.414 -0.755 1.00 0.00 C ATOM 35 OG1 THR A 3 -11.750 0.005 0.406 1.00 0.00 O ATOM 36 CG2 THR A 3 -11.883 -0.171 -1.999 1.00 0.00 C ATOM 0 H THR A 3 -9.708 -1.954 1.235 1.00 0.00 H new ATOM 0 HA THR A 3 -11.440 -2.529 -1.154 1.00 0.00 H new ATOM 0 HB THR A 3 -10.099 0.158 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.959 0.960 0.334 1.00 0.00 H new ATOM 0 HG21 THR A 3 -12.129 0.889 -2.070 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.330 -0.476 -2.888 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.802 -0.752 -1.926 1.00 0.00 H new ATOM 44 N LEU A 4 -8.323 -1.444 -1.151 1.00 0.00 N ATOM 45 CA LEU A 4 -7.020 -1.706 -1.838 1.00 0.00 C ATOM 46 C LEU A 4 -5.828 -1.601 -0.873 1.00 0.00 C ATOM 47 O LEU A 4 -4.713 -1.371 -1.298 1.00 0.00 O ATOM 48 CB LEU A 4 -6.920 -0.624 -2.922 1.00 0.00 C ATOM 49 CG LEU A 4 -6.902 -1.274 -4.312 1.00 0.00 C ATOM 50 CD1 LEU A 4 -6.790 -0.190 -5.389 1.00 0.00 C ATOM 51 CD2 LEU A 4 -5.703 -2.222 -4.422 1.00 0.00 C ATOM 0 H LEU A 4 -8.332 -0.637 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.988 -2.717 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.764 0.061 -2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.016 -0.034 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.826 -1.835 -4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.778 -0.656 -6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.644 0.484 -5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.869 0.374 -5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.693 -2.682 -5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.781 -1.661 -4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.782 -2.998 -3.661 1.00 0.00 H new ATOM 63 N GLU A 5 -6.031 -1.788 0.407 1.00 0.00 N ATOM 64 CA GLU A 5 -4.866 -1.717 1.353 1.00 0.00 C ATOM 65 C GLU A 5 -3.850 -2.817 1.011 1.00 0.00 C ATOM 66 O GLU A 5 -2.701 -2.762 1.411 1.00 0.00 O ATOM 67 CB GLU A 5 -5.436 -1.930 2.759 1.00 0.00 C ATOM 68 CG GLU A 5 -6.187 -3.263 2.835 1.00 0.00 C ATOM 69 CD GLU A 5 -7.683 -2.994 2.844 1.00 0.00 C ATOM 70 OE1 GLU A 5 -8.173 -2.517 3.848 1.00 0.00 O ATOM 71 OE2 GLU A 5 -8.314 -3.258 1.840 1.00 0.00 O ATOM 0 H GLU A 5 -6.935 -1.984 0.836 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.350 -0.759 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.629 -1.918 3.491 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.109 -1.111 3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.924 -3.892 1.984 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.898 -3.806 3.735 1.00 0.00 H new ATOM 78 N LYS A 6 -4.269 -3.815 0.269 1.00 0.00 N ATOM 79 CA LYS A 6 -3.346 -4.925 -0.115 1.00 0.00 C ATOM 80 C LYS A 6 -2.138 -4.377 -0.858 1.00 0.00 C ATOM 81 O LYS A 6 -1.006 -4.668 -0.517 1.00 0.00 O ATOM 82 CB LYS A 6 -4.172 -5.822 -1.038 1.00 0.00 C ATOM 83 CG LYS A 6 -4.881 -6.906 -0.220 1.00 0.00 C ATOM 84 CD LYS A 6 -6.209 -6.362 0.327 1.00 0.00 C ATOM 85 CE LYS A 6 -7.304 -7.440 0.236 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.947 -8.470 1.260 1.00 0.00 N ATOM 0 H LYS A 6 -5.220 -3.906 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.968 -5.463 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.906 -5.224 -1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.525 -6.283 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.065 -7.782 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.243 -7.228 0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.083 -6.049 1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.509 -5.480 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.288 -7.016 0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.341 -7.877 -0.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.748 -9.120 1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.116 -9.006 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.729 -8.001 2.162 1.00 0.00 H new ATOM 100 N LEU A 7 -2.367 -3.577 -1.861 1.00 0.00 N ATOM 101 CA LEU A 7 -1.223 -2.990 -2.616 1.00 0.00 C ATOM 102 C LEU A 7 -0.289 -2.237 -1.653 1.00 0.00 C ATOM 103 O LEU A 7 0.845 -1.960 -1.981 1.00 0.00 O ATOM 104 CB LEU A 7 -1.848 -2.032 -3.647 1.00 0.00 C ATOM 105 CG LEU A 7 -2.050 -0.629 -3.051 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.790 0.214 -3.286 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.240 0.050 -3.742 1.00 0.00 C ATOM 0 H LEU A 7 -3.293 -3.304 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.621 -3.754 -3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.205 -1.968 -4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.806 -2.429 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.241 -0.715 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.934 1.208 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.063 -0.265 -2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.603 0.298 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.386 1.045 -3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.041 0.133 -4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.140 -0.545 -3.586 1.00 0.00 H new ATOM 119 N MET A 8 -0.740 -1.924 -0.460 1.00 0.00 N ATOM 120 CA MET A 8 0.151 -1.205 0.498 1.00 0.00 C ATOM 121 C MET A 8 1.138 -2.208 1.093 1.00 0.00 C ATOM 122 O MET A 8 2.326 -1.964 1.120 1.00 0.00 O ATOM 123 CB MET A 8 -0.793 -0.571 1.543 1.00 0.00 C ATOM 124 CG MET A 8 -0.533 -1.115 2.956 1.00 0.00 C ATOM 125 SD MET A 8 -1.968 -0.767 4.006 1.00 0.00 S ATOM 126 CE MET A 8 -1.915 1.040 3.901 1.00 0.00 C ATOM 0 H MET A 8 -1.676 -2.134 -0.114 1.00 0.00 H new ATOM 0 HA MET A 8 0.756 -0.422 0.041 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.662 0.511 1.541 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.828 -0.767 1.263 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.349 -2.189 2.916 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.360 -0.654 3.377 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.500 1.469 4.714 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.882 1.379 3.979 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.331 1.361 2.946 1.00 0.00 H new ATOM 136 N LYS A 9 0.670 -3.355 1.518 1.00 0.00 N ATOM 137 CA LYS A 9 1.608 -4.376 2.047 1.00 0.00 C ATOM 138 C LYS A 9 2.475 -4.828 0.890 1.00 0.00 C ATOM 139 O LYS A 9 3.681 -4.898 0.991 1.00 0.00 O ATOM 140 CB LYS A 9 0.733 -5.515 2.574 1.00 0.00 C ATOM 141 CG LYS A 9 1.476 -6.266 3.683 1.00 0.00 C ATOM 142 CD LYS A 9 0.797 -6.008 5.031 1.00 0.00 C ATOM 143 CE LYS A 9 1.000 -7.220 5.949 1.00 0.00 C ATOM 144 NZ LYS A 9 2.481 -7.352 6.107 1.00 0.00 N ATOM 0 H LYS A 9 -0.314 -3.622 1.519 1.00 0.00 H new ATOM 0 HA LYS A 9 2.257 -4.012 2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.207 -5.117 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.482 -6.199 1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.484 -7.335 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.516 -5.941 3.721 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.214 -5.114 5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.267 -5.824 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.514 -7.069 6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.569 -8.121 5.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.691 -7.928 6.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.881 -7.811 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.904 -6.408 6.220 1.00 0.00 H new ATOM 158 N ALA A 10 1.857 -5.076 -0.227 1.00 0.00 N ATOM 159 CA ALA A 10 2.618 -5.464 -1.451 1.00 0.00 C ATOM 160 C ALA A 10 3.754 -4.513 -1.633 1.00 0.00 C ATOM 161 O ALA A 10 4.907 -4.861 -1.776 1.00 0.00 O ATOM 162 CB ALA A 10 1.691 -5.152 -2.615 1.00 0.00 C ATOM 0 H ALA A 10 0.846 -5.027 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 10 2.955 -6.499 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.183 -5.412 -3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.773 -5.731 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.451 -4.089 -2.614 1.00 0.00 H new ATOM 168 N PHE A 11 3.365 -3.287 -1.692 1.00 0.00 N ATOM 169 CA PHE A 11 4.295 -2.212 -1.929 1.00 0.00 C ATOM 170 C PHE A 11 5.257 -2.024 -0.809 1.00 0.00 C ATOM 171 O PHE A 11 6.451 -2.033 -1.014 1.00 0.00 O ATOM 172 CB PHE A 11 3.450 -0.994 -2.028 1.00 0.00 C ATOM 173 CG PHE A 11 4.391 0.062 -2.383 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.939 0.073 -3.653 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.718 1.003 -1.434 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.847 1.078 -3.996 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.627 2.014 -1.756 1.00 0.00 C ATOM 178 CZ PHE A 11 6.188 2.059 -3.046 1.00 0.00 C ATOM 0 H PHE A 11 2.396 -2.990 -1.579 1.00 0.00 H new ATOM 0 HA PHE A 11 4.889 -2.421 -2.819 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.674 -1.107 -2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.947 -0.780 -1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.668 -0.687 -4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.276 0.961 -0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.284 1.102 -4.983 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.897 2.756 -1.020 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.880 2.846 -3.307 1.00 0.00 H new ATOM 188 N GLU A 12 4.780 -1.793 0.365 1.00 0.00 N ATOM 189 CA GLU A 12 5.736 -1.561 1.444 1.00 0.00 C ATOM 190 C GLU A 12 6.699 -2.752 1.474 1.00 0.00 C ATOM 191 O GLU A 12 7.884 -2.609 1.714 1.00 0.00 O ATOM 192 CB GLU A 12 4.921 -1.438 2.725 1.00 0.00 C ATOM 193 CG GLU A 12 4.549 0.029 2.940 1.00 0.00 C ATOM 194 CD GLU A 12 5.712 0.772 3.601 1.00 0.00 C ATOM 195 OE1 GLU A 12 6.163 0.332 4.646 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.134 1.776 3.055 1.00 0.00 O ATOM 0 H GLU A 12 3.792 -1.756 0.617 1.00 0.00 H new ATOM 0 HA GLU A 12 6.330 -0.656 1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.021 -2.049 2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.496 -1.809 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.305 0.495 1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.659 0.099 3.566 1.00 0.00 H new ATOM 203 N SER A 13 6.197 -3.926 1.161 1.00 0.00 N ATOM 204 CA SER A 13 7.082 -5.121 1.086 1.00 0.00 C ATOM 205 C SER A 13 8.207 -4.848 0.059 1.00 0.00 C ATOM 206 O SER A 13 9.261 -5.438 0.126 1.00 0.00 O ATOM 207 CB SER A 13 6.175 -6.269 0.634 1.00 0.00 C ATOM 208 OG SER A 13 5.327 -6.646 1.717 1.00 0.00 O ATOM 0 H SER A 13 5.213 -4.102 0.956 1.00 0.00 H new ATOM 0 HA SER A 13 7.562 -5.360 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.576 -5.960 -0.223 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.776 -7.120 0.313 1.00 0.00 H new ATOM 0 HG SER A 13 4.542 -6.059 1.738 1.00 0.00 H new ATOM 214 N LEU A 14 7.991 -3.912 -0.848 1.00 0.00 N ATOM 215 CA LEU A 14 9.042 -3.521 -1.843 1.00 0.00 C ATOM 216 C LEU A 14 9.898 -2.449 -1.209 1.00 0.00 C ATOM 217 O LEU A 14 11.108 -2.478 -1.270 1.00 0.00 O ATOM 218 CB LEU A 14 8.318 -2.913 -3.046 1.00 0.00 C ATOM 219 CG LEU A 14 7.457 -3.942 -3.759 1.00 0.00 C ATOM 220 CD1 LEU A 14 6.139 -3.267 -4.086 1.00 0.00 C ATOM 221 CD2 LEU A 14 8.137 -4.380 -5.060 1.00 0.00 C ATOM 0 H LEU A 14 7.115 -3.398 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 14 9.654 -4.372 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.694 -2.083 -2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.049 -2.504 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 14 7.308 -4.822 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.487 -3.972 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.661 -2.937 -3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.321 -2.406 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.514 -5.118 -5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.273 -3.515 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.108 -4.820 -4.833 1.00 0.00 H new ATOM 233 N LYS A 15 9.250 -1.535 -0.541 1.00 0.00 N ATOM 234 CA LYS A 15 9.954 -0.468 0.195 1.00 0.00 C ATOM 235 C LYS A 15 11.042 -1.165 0.994 1.00 0.00 C ATOM 236 O LYS A 15 12.180 -0.745 1.053 1.00 0.00 O ATOM 237 CB LYS A 15 8.819 0.080 1.060 1.00 0.00 C ATOM 238 CG LYS A 15 9.245 0.244 2.509 1.00 0.00 C ATOM 239 CD LYS A 15 9.623 1.702 2.783 1.00 0.00 C ATOM 240 CE LYS A 15 10.789 1.758 3.779 1.00 0.00 C ATOM 241 NZ LYS A 15 12.025 1.625 2.954 1.00 0.00 N ATOM 0 H LYS A 15 8.233 -1.490 -0.478 1.00 0.00 H new ATOM 0 HA LYS A 15 10.439 0.324 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.493 1.042 0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.963 -0.593 1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.435 -0.061 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.093 -0.406 2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.903 2.196 1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.764 2.241 3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.787 2.696 4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.718 0.954 4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.862 1.706 3.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.030 0.698 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.046 2.378 2.237 1.00 0.00 H new ATOM 255 N SER A 16 10.659 -2.269 1.560 1.00 0.00 N ATOM 256 CA SER A 16 11.598 -3.129 2.333 1.00 0.00 C ATOM 257 C SER A 16 12.908 -3.287 1.553 1.00 0.00 C ATOM 258 O SER A 16 13.965 -2.890 2.010 1.00 0.00 O ATOM 259 CB SER A 16 10.868 -4.469 2.427 1.00 0.00 C ATOM 260 OG SER A 16 9.939 -4.432 3.507 1.00 0.00 O ATOM 0 H SER A 16 9.704 -2.625 1.519 1.00 0.00 H new ATOM 0 HA SER A 16 11.854 -2.722 3.311 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.347 -4.677 1.493 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.585 -5.276 2.578 1.00 0.00 H new ATOM 0 HG SER A 16 9.160 -3.896 3.250 1.00 0.00 H new ATOM 266 N PHE A 17 12.831 -3.851 0.377 1.00 0.00 N ATOM 267 CA PHE A 17 14.046 -4.029 -0.454 1.00 0.00 C ATOM 268 C PHE A 17 14.142 -2.921 -1.505 1.00 0.00 C ATOM 269 O PHE A 17 14.579 -3.147 -2.616 1.00 0.00 O ATOM 270 CB PHE A 17 13.905 -5.413 -1.111 1.00 0.00 C ATOM 271 CG PHE A 17 12.561 -5.608 -1.816 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.266 -4.915 -2.998 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.626 -6.515 -1.296 1.00 0.00 C ATOM 274 CE1 PHE A 17 11.039 -5.125 -3.651 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.405 -6.729 -1.953 1.00 0.00 C ATOM 276 CZ PHE A 17 10.112 -6.036 -3.128 1.00 0.00 C ATOM 0 H PHE A 17 11.968 -4.197 -0.043 1.00 0.00 H new ATOM 0 HA PHE A 17 14.958 -3.969 0.141 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.710 -5.550 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.025 -6.184 -0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.983 -4.219 -3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.847 -7.051 -0.385 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.811 -4.583 -4.557 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.691 -7.431 -1.549 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.172 -6.202 -3.634 1.00 0.00 H new HETATM 286 N NH2 A 18 13.771 -1.714 -1.191 1.00 0.00 N TER 289 NH2 A 18