USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 MET CE :methyl -159:sc= -0.0655 (180deg=-0.582) USER MOD Single : A 1 MET N :NH3+ -174:sc= -0.705 (180deg=-0.761) USER MOD Single : A 2 LYS NZ :NH3+ -163:sc= -0.0336 (180deg=-0.455) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.559 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -0.045 (180deg=-0.503) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.830 3.671 -0.081 1.00 1.00 N ATOM 2 CA MET A 1 12.899 5.126 -0.394 1.00 1.00 C ATOM 3 C MET A 1 11.615 5.802 0.085 1.00 1.00 C ATOM 4 O MET A 1 11.102 6.705 -0.573 1.00 1.00 O ATOM 5 CB MET A 1 13.058 5.317 -1.912 1.00 1.00 C ATOM 6 CG MET A 1 14.357 4.654 -2.389 1.00 1.00 C ATOM 7 SD MET A 1 14.585 4.974 -4.163 1.00 1.00 S ATOM 8 CE MET A 1 13.237 3.950 -4.824 1.00 1.00 C ATOM 0 H1 MET A 1 13.740 3.223 -0.311 1.00 1.00 H new ATOM 0 H2 MET A 1 12.627 3.543 0.931 1.00 1.00 H new ATOM 0 H3 MET A 1 12.075 3.230 -0.644 1.00 1.00 H new ATOM 0 HA MET A 1 13.754 5.574 0.112 1.00 1.00 H new ATOM 0 HB2 MET A 1 12.205 4.882 -2.433 1.00 1.00 H new ATOM 0 HB3 MET A 1 13.072 6.380 -2.154 1.00 1.00 H new ATOM 0 HG2 MET A 1 15.205 5.044 -1.826 1.00 1.00 H new ATOM 0 HG3 MET A 1 14.319 3.580 -2.204 1.00 1.00 H new ATOM 0 HE1 MET A 1 13.436 3.718 -5.870 1.00 1.00 H new ATOM 0 HE2 MET A 1 13.170 3.024 -4.253 1.00 1.00 H new ATOM 0 HE3 MET A 1 12.295 4.493 -4.745 1.00 1.00 H new ATOM 20 N LYS A 2 11.108 5.347 1.232 1.00 1.00 N ATOM 21 CA LYS A 2 9.877 5.896 1.814 1.00 1.00 C ATOM 22 C LYS A 2 8.710 5.796 0.823 1.00 1.00 C ATOM 23 O LYS A 2 8.909 5.602 -0.375 1.00 1.00 O ATOM 24 CB LYS A 2 10.087 7.367 2.235 1.00 1.00 C ATOM 25 CG LYS A 2 11.122 7.453 3.370 1.00 1.00 C ATOM 26 CD LYS A 2 11.324 8.920 3.777 1.00 1.00 C ATOM 27 CE LYS A 2 12.371 9.017 4.892 1.00 1.00 C ATOM 28 NZ LYS A 2 11.890 8.281 6.096 1.00 1.00 N ATOM 0 H LYS A 2 11.531 4.597 1.780 1.00 1.00 H new ATOM 0 HA LYS A 2 9.632 5.307 2.698 1.00 1.00 H new ATOM 0 HB2 LYS A 2 10.425 7.953 1.380 1.00 1.00 H new ATOM 0 HB3 LYS A 2 9.141 7.798 2.563 1.00 1.00 H new ATOM 0 HG2 LYS A 2 10.785 6.871 4.228 1.00 1.00 H new ATOM 0 HG3 LYS A 2 12.069 7.022 3.045 1.00 1.00 H new ATOM 0 HD2 LYS A 2 11.645 9.504 2.914 1.00 1.00 H new ATOM 0 HD3 LYS A 2 10.379 9.345 4.116 1.00 1.00 H new ATOM 0 HE2 LYS A 2 13.318 8.599 4.552 1.00 1.00 H new ATOM 0 HE3 LYS A 2 12.555 10.062 5.142 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 12.441 8.577 6.927 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 10.884 8.493 6.254 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 12.009 7.258 5.948 1.00 1.00 H new ATOM 42 N PHE A 3 7.489 5.932 1.344 1.00 1.00 N ATOM 43 CA PHE A 3 6.277 5.864 0.520 1.00 1.00 C ATOM 44 C PHE A 3 6.060 7.194 -0.197 1.00 1.00 C ATOM 45 O PHE A 3 5.092 7.366 -0.937 1.00 1.00 O ATOM 46 CB PHE A 3 5.070 5.551 1.418 1.00 1.00 C ATOM 47 CG PHE A 3 5.289 4.206 2.108 1.00 1.00 C ATOM 48 CD1 PHE A 3 4.864 3.016 1.491 1.00 1.00 C ATOM 49 CD2 PHE A 3 5.932 4.145 3.357 1.00 1.00 C ATOM 50 CE1 PHE A 3 5.076 1.784 2.119 1.00 1.00 C ATOM 51 CE2 PHE A 3 6.140 2.911 3.983 1.00 1.00 C ATOM 52 CZ PHE A 3 5.712 1.731 3.364 1.00 1.00 C ATOM 0 H PHE A 3 7.311 6.090 2.336 1.00 1.00 H new ATOM 0 HA PHE A 3 6.389 5.077 -0.226 1.00 1.00 H new ATOM 0 HB2 PHE A 3 4.942 6.338 2.162 1.00 1.00 H new ATOM 0 HB3 PHE A 3 4.157 5.523 0.823 1.00 1.00 H new ATOM 0 HD1 PHE A 3 4.373 3.053 0.530 1.00 1.00 H new ATOM 0 HD2 PHE A 3 6.267 5.054 3.835 1.00 1.00 H new ATOM 0 HE1 PHE A 3 4.748 0.872 1.642 1.00 1.00 H new ATOM 0 HE2 PHE A 3 6.631 2.869 4.944 1.00 1.00 H new ATOM 0 HZ PHE A 3 5.873 0.779 3.848 1.00 1.00 H new ATOM 62 N TYR A 4 6.979 8.128 0.036 1.00 1.00 N ATOM 63 CA TYR A 4 6.921 9.458 -0.572 1.00 1.00 C ATOM 64 C TYR A 4 7.008 9.348 -2.107 1.00 1.00 C ATOM 65 O TYR A 4 6.270 10.021 -2.827 1.00 1.00 O ATOM 66 CB TYR A 4 8.067 10.342 0.063 1.00 1.00 C ATOM 67 CG TYR A 4 8.882 11.118 -0.980 1.00 1.00 C ATOM 68 CD1 TYR A 4 8.349 12.279 -1.562 1.00 1.00 C ATOM 69 CD2 TYR A 4 10.163 10.676 -1.358 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.095 12.993 -2.508 1.00 1.00 C ATOM 71 CE2 TYR A 4 10.904 11.392 -2.303 1.00 1.00 C ATOM 72 CZ TYR A 4 10.370 12.550 -2.878 1.00 1.00 C ATOM 73 OH TYR A 4 11.101 13.255 -3.812 1.00 1.00 O ATOM 0 H TYR A 4 7.782 7.987 0.649 1.00 1.00 H new ATOM 0 HA TYR A 4 5.969 9.946 -0.365 1.00 1.00 H new ATOM 0 HB2 TYR A 4 7.625 11.047 0.767 1.00 1.00 H new ATOM 0 HB3 TYR A 4 8.738 9.700 0.634 1.00 1.00 H new ATOM 0 HD1 TYR A 4 7.364 12.621 -1.280 1.00 1.00 H new ATOM 0 HD2 TYR A 4 10.575 9.781 -0.917 1.00 1.00 H new ATOM 0 HE1 TYR A 4 8.685 13.888 -2.953 1.00 1.00 H new ATOM 0 HE2 TYR A 4 11.888 11.051 -2.589 1.00 1.00 H new ATOM 0 HH TYR A 4 11.964 12.813 -3.954 1.00 1.00 H new ATOM 83 N THR A 5 7.922 8.513 -2.596 1.00 1.00 N ATOM 84 CA THR A 5 8.107 8.341 -4.033 1.00 1.00 C ATOM 85 C THR A 5 6.842 7.803 -4.703 1.00 1.00 C ATOM 86 O THR A 5 6.367 8.362 -5.693 1.00 1.00 O ATOM 87 CB THR A 5 9.260 7.361 -4.272 1.00 1.00 C ATOM 88 OG1 THR A 5 8.931 6.106 -3.690 1.00 1.00 O ATOM 89 CG2 THR A 5 10.547 7.899 -3.634 1.00 1.00 C ATOM 0 H THR A 5 8.544 7.947 -2.019 1.00 1.00 H new ATOM 0 HA THR A 5 8.331 9.315 -4.469 1.00 1.00 H new ATOM 0 HB THR A 5 9.418 7.243 -5.344 1.00 1.00 H new ATOM 0 HG1 THR A 5 9.664 5.473 -3.841 1.00 1.00 H new ATOM 0 HG21 THR A 5 11.361 7.196 -3.809 1.00 1.00 H new ATOM 0 HG22 THR A 5 10.798 8.862 -4.078 1.00 1.00 H new ATOM 0 HG23 THR A 5 10.398 8.022 -2.561 1.00 1.00 H new ATOM 97 N ILE A 6 6.302 6.716 -4.158 1.00 1.00 N ATOM 98 CA ILE A 6 5.091 6.102 -4.703 1.00 1.00 C ATOM 99 C ILE A 6 3.918 7.064 -4.567 1.00 1.00 C ATOM 100 O ILE A 6 3.101 7.199 -5.478 1.00 1.00 O ATOM 101 CB ILE A 6 4.772 4.751 -3.989 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.008 3.759 -4.073 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.515 4.106 -4.644 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.860 3.792 -2.790 1.00 1.00 C ATOM 0 H ILE A 6 6.683 6.241 -3.339 1.00 1.00 H new ATOM 0 HA ILE A 6 5.260 5.889 -5.759 1.00 1.00 H new ATOM 0 HB ILE A 6 4.573 4.948 -2.936 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.648 2.744 -4.244 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.629 4.025 -4.928 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.290 3.162 -4.147 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.665 4.781 -4.543 1.00 1.00 H new ATOM 0 HG23 ILE A 6 3.709 3.923 -5.701 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.695 3.099 -2.890 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.242 4.801 -2.633 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.246 3.500 -1.938 1.00 1.00 H new ATOM 116 N LYS A 7 3.838 7.719 -3.417 1.00 1.00 N ATOM 117 CA LYS A 7 2.756 8.663 -3.154 1.00 1.00 C ATOM 118 C LYS A 7 2.751 9.786 -4.187 1.00 1.00 C ATOM 119 O LYS A 7 1.716 10.092 -4.779 1.00 1.00 O ATOM 120 CB LYS A 7 2.942 9.246 -1.734 1.00 1.00 C ATOM 121 CG LYS A 7 1.863 10.305 -1.411 1.00 1.00 C ATOM 122 CD LYS A 7 1.991 10.755 0.052 1.00 1.00 C ATOM 123 CE LYS A 7 0.915 11.800 0.372 1.00 1.00 C ATOM 124 NZ LYS A 7 1.049 12.223 1.795 1.00 1.00 N ATOM 0 H LYS A 7 4.506 7.616 -2.653 1.00 1.00 H new ATOM 0 HA LYS A 7 1.800 8.144 -3.222 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.895 8.441 -1.000 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.931 9.696 -1.651 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.973 11.162 -2.075 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.870 9.891 -1.587 1.00 1.00 H new ATOM 0 HD2 LYS A 7 1.886 9.897 0.716 1.00 1.00 H new ATOM 0 HD3 LYS A 7 2.982 11.175 0.227 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.021 12.662 -0.287 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -0.077 11.384 0.196 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 0.321 12.932 2.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 0.928 11.397 2.415 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.991 12.635 1.947 1.00 1.00 H new ATOM 138 N LEU A 8 3.906 10.405 -4.385 1.00 1.00 N ATOM 139 CA LEU A 8 4.026 11.505 -5.333 1.00 1.00 C ATOM 140 C LEU A 8 3.805 11.003 -6.752 1.00 1.00 C ATOM 141 O LEU A 8 3.181 11.658 -7.576 1.00 1.00 O ATOM 142 CB LEU A 8 5.418 12.165 -5.199 1.00 1.00 C ATOM 143 CG LEU A 8 5.438 13.588 -5.852 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.568 14.611 -5.046 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.890 14.094 -5.920 1.00 1.00 C ATOM 0 H LEU A 8 4.772 10.165 -3.903 1.00 1.00 H new ATOM 0 HA LEU A 8 3.263 12.251 -5.111 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.686 12.242 -4.145 1.00 1.00 H new ATOM 0 HB3 LEU A 8 6.169 11.534 -5.674 1.00 1.00 H new ATOM 0 HG LEU A 8 5.015 13.506 -6.853 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.609 15.586 -5.532 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.535 14.264 -5.014 1.00 1.00 H new ATOM 0 HD13 LEU A 8 4.954 14.696 -4.030 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.909 15.085 -6.374 1.00 1.00 H new ATOM 0 HD22 LEU A 8 7.304 14.148 -4.913 1.00 1.00 H new ATOM 0 HD23 LEU A 8 7.487 13.408 -6.521 1.00 1.00 H new ATOM 157 N ALA A 9 4.355 9.837 -7.032 1.00 1.00 N ATOM 158 CA ALA A 9 4.248 9.248 -8.362 1.00 1.00 C ATOM 159 C ALA A 9 2.783 9.145 -8.804 1.00 1.00 C ATOM 160 O ALA A 9 2.427 9.573 -9.902 1.00 1.00 O ATOM 161 CB ALA A 9 4.898 7.860 -8.375 1.00 1.00 C ATOM 0 H ALA A 9 4.880 9.276 -6.361 1.00 1.00 H new ATOM 0 HA ALA A 9 4.771 9.897 -9.064 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.813 7.428 -9.372 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.951 7.949 -8.106 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.393 7.215 -7.656 1.00 1.00 H new ATOM 167 N LYS A 10 1.943 8.596 -7.933 1.00 1.00 N ATOM 168 CA LYS A 10 0.516 8.465 -8.226 1.00 1.00 C ATOM 169 C LYS A 10 -0.130 9.844 -8.353 1.00 1.00 C ATOM 170 O LYS A 10 -0.952 10.081 -9.238 1.00 1.00 O ATOM 171 CB LYS A 10 -0.169 7.669 -7.094 1.00 1.00 C ATOM 172 CG LYS A 10 0.234 6.184 -7.155 1.00 1.00 C ATOM 173 CD LYS A 10 -0.464 5.409 -6.026 1.00 1.00 C ATOM 174 CE LYS A 10 -0.090 3.925 -6.106 1.00 1.00 C ATOM 175 NZ LYS A 10 -0.791 3.177 -5.025 1.00 1.00 N ATOM 0 H LYS A 10 2.222 8.235 -7.021 1.00 1.00 H new ATOM 0 HA LYS A 10 0.395 7.935 -9.171 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.110 8.088 -6.127 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -1.252 7.761 -7.181 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.041 5.762 -8.122 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.316 6.087 -7.061 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.171 5.816 -5.058 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -1.545 5.526 -6.107 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.366 3.521 -7.080 1.00 1.00 H new ATOM 0 HE3 LYS A 10 0.989 3.805 -6.005 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -0.537 2.170 -5.079 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -0.506 3.557 -4.099 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.819 3.282 -5.141 1.00 1.00 H new ATOM 189 N PHE A 11 0.241 10.741 -7.449 1.00 1.00 N ATOM 190 CA PHE A 11 -0.308 12.100 -7.440 1.00 1.00 C ATOM 191 C PHE A 11 -0.076 12.769 -8.789 1.00 1.00 C ATOM 192 O PHE A 11 -1.007 13.269 -9.412 1.00 1.00 O ATOM 193 CB PHE A 11 0.388 12.896 -6.326 1.00 1.00 C ATOM 194 CG PHE A 11 -0.133 14.331 -6.235 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.440 14.566 -5.775 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.689 15.428 -6.584 1.00 1.00 C ATOM 197 CE1 PHE A 11 -1.923 15.876 -5.666 1.00 1.00 C ATOM 198 CE2 PHE A 11 0.198 16.735 -6.470 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.106 16.958 -6.012 1.00 1.00 C ATOM 0 H PHE A 11 0.920 10.557 -6.710 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.382 12.067 -7.258 1.00 1.00 H new ATOM 0 HB2 PHE A 11 0.234 12.393 -5.371 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.462 12.911 -6.509 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.074 13.734 -5.505 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.695 15.258 -6.938 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -2.929 16.052 -5.314 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.827 17.572 -6.736 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.482 17.967 -5.926 1.00 1.00 H new ATOM 209 N LEU A 12 1.169 12.742 -9.240 1.00 1.00 N ATOM 210 CA LEU A 12 1.522 13.322 -10.537 1.00 1.00 C ATOM 211 C LEU A 12 0.844 12.538 -11.657 1.00 1.00 C ATOM 212 O LEU A 12 0.360 13.117 -12.623 1.00 1.00 O ATOM 213 CB LEU A 12 3.049 13.276 -10.743 1.00 1.00 C ATOM 214 CG LEU A 12 3.789 14.115 -9.669 1.00 1.00 C ATOM 215 CD1 LEU A 12 5.310 13.937 -9.851 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.408 15.618 -9.750 1.00 1.00 C ATOM 0 H LEU A 12 1.952 12.328 -8.734 1.00 1.00 H new ATOM 0 HA LEU A 12 1.185 14.359 -10.557 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.393 12.242 -10.700 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.296 13.653 -11.735 1.00 1.00 H new ATOM 0 HG LEU A 12 3.488 13.759 -8.684 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.838 14.524 -9.099 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.569 12.884 -9.737 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.600 14.277 -10.845 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.947 16.172 -8.981 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.674 16.008 -10.732 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.335 15.730 -9.593 1.00 1.00 H new ATOM 228 N GLY A 13 0.839 11.216 -11.529 1.00 1.00 N ATOM 229 CA GLY A 13 0.245 10.352 -12.547 1.00 1.00 C ATOM 230 C GLY A 13 -1.253 10.599 -12.697 1.00 1.00 C ATOM 231 O GLY A 13 -1.841 10.286 -13.728 1.00 1.00 O ATOM 0 H GLY A 13 1.238 10.718 -10.733 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.739 10.524 -13.503 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.417 9.308 -12.283 1.00 1.00 H new ATOM 235 N GLY A 14 -1.876 11.168 -11.671 1.00 1.00 N ATOM 236 CA GLY A 14 -3.306 11.476 -11.732 1.00 1.00 C ATOM 237 C GLY A 14 -3.489 12.767 -12.517 1.00 1.00 C ATOM 238 O GLY A 14 -4.363 12.885 -13.373 1.00 1.00 O ATOM 0 H GLY A 14 -1.422 11.424 -10.794 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.849 10.661 -12.211 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.714 11.583 -10.727 1.00 1.00 H new ATOM 242 N ILE A 15 -2.627 13.732 -12.199 1.00 1.00 N ATOM 243 CA ILE A 15 -2.625 15.047 -12.837 1.00 1.00 C ATOM 244 C ILE A 15 -2.139 14.959 -14.279 1.00 1.00 C ATOM 245 O ILE A 15 -2.676 15.631 -15.158 1.00 1.00 O ATOM 246 CB ILE A 15 -1.711 16.003 -12.033 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.212 16.096 -10.561 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.709 17.421 -12.664 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.146 16.768 -9.687 1.00 1.00 C ATOM 0 H ILE A 15 -1.906 13.622 -11.486 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.646 15.429 -12.848 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.696 15.607 -12.054 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.141 16.665 -10.519 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.432 15.099 -10.179 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.060 18.077 -12.083 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.342 17.363 -13.689 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -2.723 17.821 -12.664 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.504 16.829 -8.659 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.228 16.181 -9.717 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.947 17.772 -10.063 1.00 1.00 H new ATOM 261 N VAL A 16 -1.086 14.167 -14.522 1.00 1.00 N ATOM 262 CA VAL A 16 -0.522 14.074 -15.871 1.00 1.00 C ATOM 263 C VAL A 16 -1.625 13.703 -16.875 1.00 1.00 C ATOM 264 O VAL A 16 -1.746 14.301 -17.938 1.00 1.00 O ATOM 265 CB VAL A 16 0.673 13.053 -15.898 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.185 11.594 -16.070 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.642 13.404 -17.051 1.00 1.00 C ATOM 0 H VAL A 16 -0.618 13.595 -13.819 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.121 15.044 -16.164 1.00 1.00 H new ATOM 0 HB VAL A 16 1.186 13.128 -14.939 1.00 1.00 H new ATOM 0 HG11 VAL A 16 1.043 10.922 -16.083 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.470 11.329 -15.240 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.363 11.502 -17.008 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.467 12.692 -17.062 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.109 13.358 -18.001 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.034 14.410 -16.903 1.00 1.00 H new ATOM 277 N ARG A 17 -2.440 12.729 -16.493 1.00 1.00 N ATOM 278 CA ARG A 17 -3.556 12.291 -17.316 1.00 1.00 C ATOM 279 C ARG A 17 -4.591 13.413 -17.408 1.00 1.00 C ATOM 280 O ARG A 17 -5.216 13.611 -18.451 1.00 1.00 O ATOM 281 CB ARG A 17 -4.166 11.023 -16.692 1.00 1.00 C ATOM 282 CG ARG A 17 -5.388 10.490 -17.487 1.00 1.00 C ATOM 283 CD ARG A 17 -4.992 10.024 -18.904 1.00 1.00 C ATOM 284 NE ARG A 17 -6.102 9.276 -19.516 1.00 1.00 N ATOM 285 CZ ARG A 17 -7.157 9.893 -20.066 1.00 1.00 C ATOM 286 NH1 ARG A 17 -7.234 11.198 -20.056 1.00 1.00 N ATOM 287 NH2 ARG A 17 -8.109 9.190 -20.616 1.00 1.00 N ATOM 0 H ARG A 17 -2.347 12.225 -15.611 1.00 1.00 H new ATOM 0 HA ARG A 17 -3.217 12.057 -18.325 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.404 10.245 -16.642 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.470 11.238 -15.668 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -5.840 9.660 -16.945 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.143 11.272 -17.560 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -4.739 10.886 -19.522 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -4.103 9.395 -18.854 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.067 8.257 -19.522 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -6.490 11.750 -19.629 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -8.038 11.665 -20.475 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.050 8.172 -20.627 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -8.912 9.659 -21.035 1.00 1.00 H new ATOM 301 N ALA A 18 -4.784 14.134 -16.298 1.00 1.00 N ATOM 302 CA ALA A 18 -5.765 15.220 -16.255 1.00 1.00 C ATOM 303 C ALA A 18 -5.421 16.314 -17.269 1.00 1.00 C ATOM 304 O ALA A 18 -6.308 16.884 -17.902 1.00 1.00 O ATOM 305 CB ALA A 18 -5.834 15.823 -14.838 1.00 1.00 C ATOM 0 H ALA A 18 -4.278 13.986 -15.425 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.738 14.803 -16.515 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.567 16.629 -14.821 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.128 15.050 -14.128 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.856 16.217 -14.562 1.00 1.00 H new ATOM 311 N MET A 19 -4.129 16.603 -17.407 1.00 1.00 N ATOM 312 CA MET A 19 -3.661 17.626 -18.331 1.00 1.00 C ATOM 313 C MET A 19 -4.021 17.248 -19.767 1.00 1.00 C ATOM 314 O MET A 19 -4.647 18.014 -20.492 1.00 1.00 O ATOM 315 CB MET A 19 -2.130 17.725 -18.178 1.00 1.00 C ATOM 316 CG MET A 19 -1.761 18.521 -16.918 1.00 1.00 C ATOM 317 SD MET A 19 0.038 18.573 -16.741 1.00 1.00 S ATOM 318 CE MET A 19 0.107 19.851 -15.463 1.00 1.00 C ATOM 0 H MET A 19 -3.386 16.138 -16.886 1.00 1.00 H new ATOM 0 HA MET A 19 -4.132 18.583 -18.108 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.700 16.725 -18.122 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.702 18.207 -19.057 1.00 1.00 H new ATOM 0 HG2 MET A 19 -2.160 19.533 -16.985 1.00 1.00 H new ATOM 0 HG3 MET A 19 -2.210 18.059 -16.039 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.146 20.045 -15.198 1.00 1.00 H new ATOM 0 HE2 MET A 19 -0.348 20.767 -15.840 1.00 1.00 H new ATOM 0 HE3 MET A 19 -0.436 19.513 -14.580 1.00 1.00 H new ATOM 328 N LEU A 20 -3.635 16.046 -20.159 1.00 1.00 N ATOM 329 CA LEU A 20 -3.944 15.548 -21.499 1.00 1.00 C ATOM 330 C LEU A 20 -5.458 15.422 -21.644 1.00 1.00 C ATOM 331 O LEU A 20 -6.026 15.730 -22.692 1.00 1.00 O ATOM 332 CB LEU A 20 -3.256 14.175 -21.722 1.00 1.00 C ATOM 333 CG LEU A 20 -1.800 14.344 -22.229 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.970 15.188 -21.242 1.00 1.00 C ATOM 335 CD2 LEU A 20 -1.156 12.956 -22.399 1.00 1.00 C ATOM 0 H LEU A 20 -3.109 15.395 -19.575 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.570 16.243 -22.250 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.254 13.612 -20.789 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.829 13.593 -22.444 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.820 14.862 -23.188 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.047 15.293 -21.619 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.422 16.175 -21.138 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -0.948 14.694 -20.270 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -0.132 13.071 -22.755 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -1.150 12.438 -21.440 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.729 12.375 -23.122 1.00 1.00 H new ATOM 347 N GLY A 21 -6.098 14.970 -20.572 1.00 1.00 N ATOM 348 CA GLY A 21 -7.551 14.810 -20.569 1.00 1.00 C ATOM 349 C GLY A 21 -8.212 16.169 -20.696 1.00 1.00 C ATOM 350 O GLY A 21 -9.240 16.321 -21.357 1.00 1.00 O ATOM 0 H GLY A 21 -5.640 14.709 -19.699 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.858 14.166 -21.393 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.872 14.323 -19.648 1.00 1.00 H new ATOM 354 N SER A 22 -7.586 17.167 -20.076 1.00 1.00 N ATOM 355 CA SER A 22 -8.091 18.537 -20.143 1.00 1.00 C ATOM 356 C SER A 22 -7.980 19.033 -21.577 1.00 1.00 C ATOM 357 O SER A 22 -8.883 19.691 -22.095 1.00 1.00 O ATOM 358 CB SER A 22 -7.307 19.460 -19.203 1.00 1.00 C ATOM 359 OG SER A 22 -7.823 20.779 -19.311 1.00 1.00 O ATOM 0 H SER A 22 -6.735 17.055 -19.525 1.00 1.00 H new ATOM 0 HA SER A 22 -9.134 18.547 -19.825 1.00 1.00 H new ATOM 0 HB2 SER A 22 -7.389 19.107 -18.175 1.00 1.00 H new ATOM 0 HB3 SER A 22 -6.248 19.448 -19.461 1.00 1.00 H new ATOM 0 HG SER A 22 -7.327 21.374 -18.711 1.00 1.00 H new ATOM 365 N PHE A 23 -6.862 18.689 -22.219 1.00 1.00 N ATOM 366 CA PHE A 23 -6.621 19.074 -23.607 1.00 1.00 C ATOM 367 C PHE A 23 -7.561 18.289 -24.521 1.00 1.00 C ATOM 368 O PHE A 23 -7.297 17.135 -24.862 1.00 1.00 O ATOM 369 CB PHE A 23 -5.164 18.772 -23.983 1.00 1.00 C ATOM 370 CG PHE A 23 -4.852 19.319 -25.377 1.00 1.00 C ATOM 371 CD1 PHE A 23 -4.536 20.677 -25.538 1.00 1.00 C ATOM 372 CD2 PHE A 23 -4.880 18.475 -26.505 1.00 1.00 C ATOM 373 CE1 PHE A 23 -4.248 21.187 -26.808 1.00 1.00 C ATOM 374 CE2 PHE A 23 -4.591 18.992 -27.775 1.00 1.00 C ATOM 375 CZ PHE A 23 -4.277 20.346 -27.925 1.00 1.00 C ATOM 0 H PHE A 23 -6.110 18.144 -21.798 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.806 20.142 -23.725 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -4.492 19.219 -23.251 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.991 17.696 -23.960 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -4.515 21.330 -24.678 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -5.124 17.429 -26.391 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -4.003 22.232 -26.926 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -4.611 18.344 -28.639 1.00 1.00 H new ATOM 0 HZ PHE A 23 -4.057 20.743 -28.905 1.00 1.00 H new ATOM 385 N ARG A 24 -8.654 18.923 -24.902 1.00 1.00 N ATOM 386 CA ARG A 24 -9.652 18.293 -25.768 1.00 1.00 C ATOM 387 C ARG A 24 -9.030 17.863 -27.105 1.00 1.00 C ATOM 388 O ARG A 24 -8.202 18.571 -27.677 1.00 1.00 O ATOM 389 CB ARG A 24 -10.823 19.271 -26.011 1.00 1.00 C ATOM 390 CG ARG A 24 -10.297 20.617 -26.543 1.00 1.00 C ATOM 391 CD ARG A 24 -11.470 21.578 -26.808 1.00 1.00 C ATOM 392 NE ARG A 24 -12.266 21.098 -27.938 1.00 1.00 N ATOM 393 CZ ARG A 24 -13.362 21.742 -28.348 1.00 1.00 C ATOM 394 NH1 ARG A 24 -13.782 22.807 -27.715 1.00 1.00 N ATOM 395 NH2 ARG A 24 -14.024 21.302 -29.383 1.00 1.00 N ATOM 0 H ARG A 24 -8.880 19.879 -24.628 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.027 17.399 -25.270 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.524 18.839 -26.726 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.372 19.429 -25.083 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.611 21.059 -25.820 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -9.733 20.458 -27.462 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.096 21.655 -25.919 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.091 22.578 -27.019 1.00 1.00 H new ATOM 0 HE ARG A 24 -11.977 20.250 -28.425 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -13.272 23.151 -26.902 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -14.620 23.293 -28.035 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.704 20.469 -29.876 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.861 21.792 -29.699 1.00 1.00 H new ATOM 409 N LYS A 25 -9.444 16.692 -27.596 1.00 1.00 N ATOM 410 CA LYS A 25 -8.938 16.161 -28.866 1.00 1.00 C ATOM 411 C LYS A 25 -9.532 16.938 -30.042 1.00 1.00 C ATOM 412 O LYS A 25 -10.681 17.377 -29.984 1.00 1.00 O ATOM 413 CB LYS A 25 -9.283 14.664 -28.974 1.00 1.00 C ATOM 414 CG LYS A 25 -10.810 14.449 -28.905 1.00 1.00 C ATOM 415 CD LYS A 25 -11.129 12.941 -28.942 1.00 1.00 C ATOM 416 CE LYS A 25 -12.647 12.731 -29.003 1.00 1.00 C ATOM 417 NZ LYS A 25 -13.287 13.355 -27.810 1.00 1.00 N ATOM 0 H LYS A 25 -10.128 16.093 -27.134 1.00 1.00 H new ATOM 0 HA LYS A 25 -7.855 16.276 -28.897 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -8.896 14.263 -29.911 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -8.797 14.115 -28.168 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.208 14.892 -27.992 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.295 14.953 -29.741 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.654 12.481 -29.809 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.721 12.452 -28.058 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.049 13.171 -29.916 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.876 11.666 -29.035 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -14.255 12.990 -27.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.736 13.123 -26.959 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -13.317 14.387 -27.932 1.00 1.00 H new ATOM 431 N ASP A 26 -8.741 17.105 -31.103 1.00 1.00 N ATOM 432 CA ASP A 26 -9.190 17.829 -32.296 1.00 1.00 C ATOM 433 C ASP A 26 -9.709 19.224 -31.934 1.00 1.00 C ATOM 434 O ASP A 26 -10.136 19.927 -32.833 1.00 1.00 O ATOM 435 CB ASP A 26 -10.293 17.034 -33.011 1.00 1.00 C ATOM 436 CG ASP A 26 -9.775 15.654 -33.403 1.00 1.00 C ATOM 437 OD1 ASP A 26 -8.598 15.544 -33.703 1.00 1.00 O ATOM 438 OD2 ASP A 26 -10.563 14.723 -33.393 1.00 1.00 O ATOM 0 H ASP A 26 -7.787 16.750 -31.162 1.00 1.00 H new ATOM 0 HA ASP A 26 -8.335 17.944 -32.962 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -11.160 16.933 -32.359 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -10.623 17.573 -33.899 1.00 1.00 H new TER 443 ASP A 26