USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 153:sc= -1.01 (180deg=-1.4) USER MOD Single : A 4 THR OG1 : rot 164:sc= -1.04 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 35:sc= 0.858 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.439 14.517 4.092 1.00 0.00 N ATOM 2 CA GLY A 1 5.867 13.118 3.808 1.00 0.00 C ATOM 3 C GLY A 1 4.677 12.174 3.997 1.00 0.00 C ATOM 4 O GLY A 1 4.841 10.984 4.179 1.00 0.00 O ATOM 0 H2 GLY A 1 6.258 15.072 4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.247 13.042 2.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.681 12.833 4.474 1.00 0.00 H new ATOM 8 N ARG A 2 3.481 12.695 3.955 1.00 0.00 N ATOM 9 CA ARG A 2 2.283 11.825 4.133 1.00 0.00 C ATOM 10 C ARG A 2 1.479 11.758 2.832 1.00 0.00 C ATOM 11 O ARG A 2 1.413 12.712 2.082 1.00 0.00 O ATOM 12 CB ARG A 2 1.464 12.500 5.234 1.00 0.00 C ATOM 13 CG ARG A 2 2.300 12.579 6.514 1.00 0.00 C ATOM 14 CD ARG A 2 1.506 13.314 7.596 1.00 0.00 C ATOM 15 NE ARG A 2 0.434 12.358 7.998 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.061 12.404 9.204 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.321 12.693 9.381 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.703 12.159 10.233 1.00 0.00 N ATOM 0 H ARG A 2 3.281 13.684 3.805 1.00 0.00 H new ATOM 0 HA ARG A 2 2.552 10.801 4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.166 13.500 4.919 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.549 11.937 5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.558 11.576 6.855 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.237 13.100 6.318 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.140 13.576 8.443 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.084 14.244 7.214 1.00 0.00 H new ATOM 0 HE ARG A 2 0.088 11.669 7.330 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.919 12.883 8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.708 12.729 10.324 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.688 11.931 10.094 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.316 12.195 11.176 1.00 0.00 H new ATOM 32 N CYS A 3 0.868 10.639 2.558 1.00 0.00 N ATOM 33 CA CYS A 3 0.069 10.511 1.305 1.00 0.00 C ATOM 34 C CYS A 3 -1.291 9.875 1.607 1.00 0.00 C ATOM 35 O CYS A 3 -1.463 9.198 2.601 1.00 0.00 O ATOM 36 CB CYS A 3 0.897 9.600 0.398 1.00 0.00 C ATOM 37 SG CYS A 3 2.411 10.460 -0.099 1.00 0.00 S ATOM 0 H CYS A 3 0.887 9.807 3.147 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.129 11.477 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.145 8.676 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.318 9.322 -0.483 1.00 0.00 H new ATOM 42 N THR A 4 -2.258 10.088 0.758 1.00 0.00 N ATOM 43 CA THR A 4 -3.605 9.495 0.998 1.00 0.00 C ATOM 44 C THR A 4 -3.902 8.416 -0.045 1.00 0.00 C ATOM 45 O THR A 4 -3.141 8.203 -0.967 1.00 0.00 O ATOM 46 CB THR A 4 -4.584 10.663 0.855 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.573 11.123 -0.488 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.166 11.799 1.790 1.00 0.00 C ATOM 0 H THR A 4 -2.174 10.647 -0.091 1.00 0.00 H new ATOM 0 HA THR A 4 -3.678 9.019 1.976 1.00 0.00 H new ATOM 0 HB THR A 4 -5.588 10.332 1.118 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.362 11.681 -0.649 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.864 12.630 1.687 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.174 11.444 2.820 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.162 12.134 1.529 1.00 0.00 H new ATOM 56 N LYS A 5 -5.006 7.732 0.093 1.00 0.00 N ATOM 57 CA LYS A 5 -5.351 6.666 -0.891 1.00 0.00 C ATOM 58 C LYS A 5 -5.920 7.291 -2.168 1.00 0.00 C ATOM 59 O LYS A 5 -6.935 7.962 -2.074 1.00 0.00 O ATOM 60 CB LYS A 5 -6.409 5.812 -0.193 1.00 0.00 C ATOM 61 CG LYS A 5 -5.763 5.044 0.961 1.00 0.00 C ATOM 62 CD LYS A 5 -6.779 4.065 1.554 1.00 0.00 C ATOM 63 CE LYS A 5 -6.174 3.386 2.784 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.120 3.694 3.894 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.333 7.087 -3.217 1.00 0.00 O ATOM 0 H LYS A 5 -5.683 7.865 0.844 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.482 6.077 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.213 6.445 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.856 5.116 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.885 4.504 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.421 5.739 1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.692 4.594 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.056 3.317 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.077 2.311 2.634 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.176 3.770 2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.774 3.262 4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.187 4.725 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.059 3.311 3.666 1.00 0.00 H new ATOM 79 N SER A 6 -8.927 5.023 -10.274 1.00 0.00 N ATOM 80 CA SER A 6 -9.308 5.993 -9.208 1.00 0.00 C ATOM 81 C SER A 6 -8.385 7.213 -9.247 1.00 0.00 C ATOM 82 O SER A 6 -7.276 7.149 -9.741 1.00 0.00 O ATOM 83 CB SER A 6 -9.133 5.229 -7.895 1.00 0.00 C ATOM 84 OG SER A 6 -9.082 3.834 -8.161 1.00 0.00 O ATOM 0 HA SER A 6 -10.326 6.362 -9.332 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.218 5.548 -7.395 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.959 5.451 -7.220 1.00 0.00 H new ATOM 0 HG SER A 6 -8.630 3.681 -9.017 1.00 0.00 H new ATOM 92 N ILE A 7 -8.832 8.325 -8.731 1.00 0.00 N ATOM 93 CA ILE A 7 -7.979 9.548 -8.740 1.00 0.00 C ATOM 94 C ILE A 7 -6.603 9.238 -8.137 1.00 0.00 C ATOM 95 O ILE A 7 -6.483 8.385 -7.282 1.00 0.00 O ATOM 96 CB ILE A 7 -8.728 10.560 -7.873 1.00 0.00 C ATOM 97 CG1 ILE A 7 -9.207 9.878 -6.590 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.934 11.098 -8.646 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.793 10.719 -5.381 1.00 0.00 C ATOM 0 H ILE A 7 -9.751 8.440 -8.303 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.807 9.924 -9.748 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.062 11.384 -7.618 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.290 9.760 -6.611 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.779 8.878 -6.515 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.469 11.820 -8.029 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.593 11.584 -9.560 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.600 10.274 -8.900 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.134 10.234 -4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.707 10.814 -5.358 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.242 11.709 -5.456 1.00 0.00 H new ATOM 111 N PRO A 8 -5.602 9.946 -8.603 1.00 0.00 N ATOM 112 CA PRO A 8 -4.223 9.740 -8.101 1.00 0.00 C ATOM 113 C PRO A 8 -4.142 10.062 -6.603 1.00 0.00 C ATOM 114 O PRO A 8 -4.867 10.906 -6.115 1.00 0.00 O ATOM 115 CB PRO A 8 -3.410 10.744 -8.923 1.00 0.00 C ATOM 116 CG PRO A 8 -4.365 11.495 -9.874 1.00 0.00 C ATOM 117 CD PRO A 8 -5.792 10.979 -9.650 1.00 0.00 C ATOM 0 HA PRO A 8 -3.869 8.714 -8.204 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.902 11.448 -8.264 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.638 10.228 -9.493 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.318 12.568 -9.687 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.066 11.339 -10.910 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.463 11.772 -9.320 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.219 10.559 -10.561 1.00 0.00 H new ATOM 125 N PRO A 9 -3.258 9.379 -5.916 1.00 0.00 N ATOM 126 CA PRO A 9 -3.085 9.601 -4.461 1.00 0.00 C ATOM 127 C PRO A 9 -2.626 11.037 -4.187 1.00 0.00 C ATOM 128 O PRO A 9 -2.088 11.701 -5.050 1.00 0.00 O ATOM 129 CB PRO A 9 -1.992 8.594 -4.093 1.00 0.00 C ATOM 130 CG PRO A 9 -1.576 7.827 -5.364 1.00 0.00 C ATOM 131 CD PRO A 9 -2.392 8.355 -6.551 1.00 0.00 C ATOM 0 HA PRO A 9 -4.001 9.468 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.132 9.110 -3.665 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.357 7.900 -3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.510 7.957 -5.551 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.748 6.759 -5.233 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.754 8.785 -7.323 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.977 7.566 -7.024 1.00 0.00 H new ATOM 139 N ILE A 10 -2.835 11.520 -2.993 1.00 0.00 N ATOM 140 CA ILE A 10 -2.410 12.912 -2.666 1.00 0.00 C ATOM 141 C ILE A 10 -1.292 12.891 -1.620 1.00 0.00 C ATOM 142 O ILE A 10 -1.426 12.302 -0.566 1.00 0.00 O ATOM 143 CB ILE A 10 -3.660 13.585 -2.101 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.813 13.439 -3.096 1.00 0.00 C ATOM 145 CG2 ILE A 10 -3.377 15.071 -1.866 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.340 13.857 -4.490 1.00 0.00 C ATOM 0 H ILE A 10 -3.281 11.012 -2.230 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.021 13.441 -3.536 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.931 13.112 -1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.164 12.407 -3.114 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.656 14.057 -2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.268 15.552 -1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.555 15.177 -1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.105 15.543 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.161 13.753 -5.199 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.010 14.896 -4.466 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.511 13.220 -4.799 1.00 0.00 H new ATOM 158 N CYS A 11 -0.190 13.532 -1.902 1.00 0.00 N ATOM 159 CA CYS A 11 0.934 13.548 -0.923 1.00 0.00 C ATOM 160 C CYS A 11 1.193 14.977 -0.438 1.00 0.00 C ATOM 161 O CYS A 11 0.956 15.936 -1.147 1.00 0.00 O ATOM 162 CB CYS A 11 2.141 13.016 -1.696 1.00 0.00 C ATOM 163 SG CYS A 11 1.973 11.227 -1.916 1.00 0.00 S ATOM 0 H CYS A 11 -0.020 14.045 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 11 0.720 12.947 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.211 13.508 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.061 13.242 -1.157 1.00 0.00 H new ATOM 168 N PHE A 12 1.677 15.127 0.764 1.00 0.00 N ATOM 169 CA PHE A 12 1.948 16.495 1.293 1.00 0.00 C ATOM 170 C PHE A 12 3.436 16.645 1.635 1.00 0.00 C ATOM 171 O PHE A 12 4.151 15.666 1.723 1.00 0.00 O ATOM 172 CB PHE A 12 1.096 16.606 2.556 1.00 0.00 C ATOM 173 CG PHE A 12 -0.300 17.047 2.184 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.274 16.092 1.868 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.621 18.409 2.156 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.568 16.499 1.523 1.00 0.00 C ATOM 177 CE2 PHE A 12 -1.916 18.817 1.811 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.889 17.861 1.495 1.00 0.00 C ATOM 0 H PHE A 12 1.897 14.363 1.403 1.00 0.00 H new ATOM 0 HA PHE A 12 1.708 17.273 0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.061 15.645 3.069 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.543 17.321 3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.027 15.041 1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.130 19.146 2.400 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.319 15.762 1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.164 19.868 1.789 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.888 18.175 1.230 1.00 0.00 H new ATOM 188 N PRO A 13 3.858 17.872 1.820 1.00 0.00 N ATOM 189 CA PRO A 13 5.274 18.150 2.156 1.00 0.00 C ATOM 190 C PRO A 13 5.650 17.485 3.484 1.00 0.00 C ATOM 191 O PRO A 13 6.810 17.356 3.819 1.00 0.00 O ATOM 192 CB PRO A 13 5.298 19.676 2.279 1.00 0.00 C ATOM 193 CG PRO A 13 3.882 20.219 2.005 1.00 0.00 C ATOM 194 CD PRO A 13 2.949 19.038 1.703 1.00 0.00 C ATOM 0 HA PRO A 13 5.982 17.768 1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.628 19.969 3.276 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.009 20.101 1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.518 20.776 2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.900 20.911 1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.123 18.982 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.510 19.112 0.708 1.00 0.00 H new ATOM 202 N ASP A 14 4.676 17.061 4.242 1.00 0.00 N ATOM 203 CA ASP A 14 4.977 16.405 5.546 1.00 0.00 C ATOM 204 C ASP A 14 5.425 14.959 5.320 1.00 0.00 C ATOM 205 O ASP A 14 5.757 14.249 6.249 1.00 0.00 O ATOM 206 CB ASP A 14 3.658 16.441 6.321 1.00 0.00 C ATOM 207 CG ASP A 14 2.582 15.694 5.531 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.938 15.003 4.591 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.420 15.828 5.879 1.00 0.00 O ATOM 0 H ASP A 14 3.685 17.140 4.015 1.00 0.00 H new ATOM 0 HA ASP A 14 5.781 16.907 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.788 15.984 7.302 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.350 17.473 6.489 1.00 0.00 H new TER 214 ASP A 14