USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 109 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+ 172:sc= -0.439 (180deg=-0.503) USER MOD Single : A 4 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 136:sc= -0.139 (180deg=-0.567) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0763 USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0238 (180deg=-0.225) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.619 -0.046 1.970 1.00 0.00 N ATOM 2 CA GLY A 1 -8.037 -1.086 2.778 1.00 0.00 C ATOM 3 C GLY A 1 -6.864 -1.748 2.094 1.00 0.00 C ATOM 4 O GLY A 1 -6.256 -2.675 2.638 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.498 0.288 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.711 -0.666 3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.795 -1.836 3.004 1.00 0.00 H new ATOM 8 N ARG A 2 -6.529 -1.272 0.913 1.00 0.00 N ATOM 9 CA ARG A 2 -5.417 -1.829 0.166 1.00 0.00 C ATOM 10 C ARG A 2 -4.115 -1.188 0.603 1.00 0.00 C ATOM 11 O ARG A 2 -3.856 -0.026 0.290 1.00 0.00 O ATOM 12 CB ARG A 2 -5.592 -1.641 -1.346 1.00 0.00 C ATOM 13 CG ARG A 2 -6.771 -2.370 -1.957 1.00 0.00 C ATOM 14 CD ARG A 2 -6.796 -2.158 -3.458 1.00 0.00 C ATOM 15 NE ARG A 2 -7.882 -2.889 -4.129 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.939 -3.097 -5.457 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.003 -2.586 -6.249 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.937 -3.798 -5.992 1.00 0.00 N ATOM 0 H ARG A 2 -7.009 -0.501 0.449 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.392 -2.898 0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.697 -0.576 -1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.682 -1.974 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.705 -3.435 -1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.700 -2.009 -1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.901 -1.093 -3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.841 -2.473 -3.879 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.637 -3.261 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.242 -2.036 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.045 -2.743 -7.256 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.668 -4.183 -5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.971 -3.950 -7.000 1.00 0.00 H new ATOM 32 N CYS A 3 -3.332 -1.918 1.343 1.00 0.00 N ATOM 33 CA CYS A 3 -2.041 -1.456 1.789 1.00 0.00 C ATOM 34 C CYS A 3 -0.942 -2.312 1.236 1.00 0.00 C ATOM 35 O CYS A 3 -0.983 -3.546 1.324 1.00 0.00 O ATOM 36 CB CYS A 3 -1.947 -1.388 3.307 1.00 0.00 C ATOM 37 SG CYS A 3 -2.724 0.079 4.042 1.00 0.00 S ATOM 0 H CYS A 3 -3.569 -2.858 1.659 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.921 -0.442 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.412 -2.280 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.896 -1.410 3.595 1.00 0.00 H new ATOM 42 N TYR A 4 0.015 -1.671 0.638 1.00 0.00 N ATOM 43 CA TYR A 4 1.138 -2.338 0.067 1.00 0.00 C ATOM 44 C TYR A 4 2.375 -2.010 0.869 1.00 0.00 C ATOM 45 O TYR A 4 2.708 -0.830 1.067 1.00 0.00 O ATOM 46 CB TYR A 4 1.301 -1.934 -1.403 1.00 0.00 C ATOM 47 CG TYR A 4 0.092 -2.291 -2.247 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.038 -3.554 -2.797 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.923 -1.369 -2.481 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.137 -3.895 -3.551 1.00 0.00 C ATOM 51 CE2 TYR A 4 -2.027 -1.705 -3.237 1.00 0.00 C ATOM 52 CZ TYR A 4 -2.128 -2.968 -3.768 1.00 0.00 C ATOM 53 OH TYR A 4 -3.221 -3.305 -4.521 1.00 0.00 O ATOM 0 H TYR A 4 0.036 -0.657 0.533 1.00 0.00 H new ATOM 0 HA TYR A 4 0.982 -3.416 0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.476 -0.860 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.183 -2.424 -1.814 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.738 -4.286 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.846 -0.375 -2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.221 -4.887 -3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.808 -0.979 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.400 -4.264 -4.427 1.00 0.00 H new ATOM 63 N LYS A 5 3.026 -3.042 1.352 1.00 0.00 N ATOM 64 CA LYS A 5 4.221 -2.904 2.151 1.00 0.00 C ATOM 65 C LYS A 5 5.390 -2.667 1.234 1.00 0.00 C ATOM 66 O LYS A 5 5.965 -3.593 0.658 1.00 0.00 O ATOM 67 CB LYS A 5 4.444 -4.154 2.994 1.00 0.00 C ATOM 68 CG LYS A 5 3.270 -4.495 3.881 1.00 0.00 C ATOM 69 CD LYS A 5 3.457 -5.826 4.569 1.00 0.00 C ATOM 70 CE LYS A 5 2.206 -6.236 5.335 1.00 0.00 C ATOM 71 NZ LYS A 5 1.031 -6.346 4.443 1.00 0.00 N ATOM 0 H LYS A 5 2.739 -4.009 1.200 1.00 0.00 H new ATOM 0 HA LYS A 5 4.114 -2.059 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.648 -4.997 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.329 -4.012 3.614 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.141 -3.713 4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.358 -4.519 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.699 -6.589 3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.302 -5.767 5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.379 -7.192 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.002 -5.505 6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.501 -7.211 4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.416 -5.518 4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.349 -6.387 3.454 1.00 0.00 H new ATOM 85 N SER A 6 5.671 -1.439 1.021 1.00 0.00 N ATOM 86 CA SER A 6 6.698 -1.022 0.135 1.00 0.00 C ATOM 87 C SER A 6 7.231 0.291 0.645 1.00 0.00 C ATOM 88 O SER A 6 6.845 0.731 1.732 1.00 0.00 O ATOM 89 CB SER A 6 6.107 -0.863 -1.278 1.00 0.00 C ATOM 90 OG SER A 6 5.507 -2.083 -1.716 1.00 0.00 O ATOM 0 H SER A 6 5.179 -0.667 1.471 1.00 0.00 H new ATOM 0 HA SER A 6 7.506 -1.752 0.086 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.364 -0.066 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.892 -0.568 -1.974 1.00 0.00 H new ATOM 0 HG SER A 6 5.136 -1.961 -2.615 1.00 0.00 H new ATOM 96 N LYS A 7 8.146 0.874 -0.068 1.00 0.00 N ATOM 97 CA LYS A 7 8.651 2.178 0.260 1.00 0.00 C ATOM 98 C LYS A 7 8.481 3.099 -0.944 1.00 0.00 C ATOM 99 O LYS A 7 9.138 2.891 -1.975 1.00 0.00 O ATOM 100 CB LYS A 7 10.116 2.094 0.702 1.00 0.00 C ATOM 101 CG LYS A 7 10.324 1.294 1.983 1.00 0.00 C ATOM 102 CD LYS A 7 9.700 1.994 3.184 1.00 0.00 C ATOM 103 CE LYS A 7 9.775 1.138 4.433 1.00 0.00 C ATOM 104 NZ LYS A 7 8.958 -0.094 4.313 1.00 0.00 N ATOM 0 H LYS A 7 8.567 0.459 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 7 8.086 2.590 1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.702 1.642 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.501 3.103 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.885 0.303 1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.391 1.153 2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.212 2.940 3.360 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.658 2.230 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.813 0.867 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.433 1.717 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.814 -0.508 5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.036 0.141 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.450 -0.779 3.705 1.00 0.00 H new ATOM 118 N PRO A 8 7.572 4.091 -0.878 1.00 0.00 N ATOM 119 CA PRO A 8 6.695 4.342 0.282 1.00 0.00 C ATOM 120 C PRO A 8 5.505 3.363 0.326 1.00 0.00 C ATOM 121 O PRO A 8 5.077 2.849 -0.714 1.00 0.00 O ATOM 122 CB PRO A 8 6.178 5.781 0.031 1.00 0.00 C ATOM 123 CG PRO A 8 6.938 6.282 -1.156 1.00 0.00 C ATOM 124 CD PRO A 8 7.327 5.066 -1.934 1.00 0.00 C ATOM 0 HA PRO A 8 7.221 4.215 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.105 5.784 -0.161 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.348 6.415 0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.325 6.952 -1.759 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.818 6.847 -0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.535 4.744 -2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.214 5.239 -2.543 1.00 0.00 H new ATOM 132 N PRO A 9 4.980 3.058 1.528 1.00 0.00 N ATOM 133 CA PRO A 9 3.847 2.156 1.676 1.00 0.00 C ATOM 134 C PRO A 9 2.556 2.799 1.175 1.00 0.00 C ATOM 135 O PRO A 9 2.029 3.752 1.776 1.00 0.00 O ATOM 136 CB PRO A 9 3.785 1.878 3.178 1.00 0.00 C ATOM 137 CG PRO A 9 4.445 3.053 3.813 1.00 0.00 C ATOM 138 CD PRO A 9 5.468 3.552 2.830 1.00 0.00 C ATOM 0 HA PRO A 9 3.961 1.244 1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.755 1.772 3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.301 0.951 3.430 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.716 3.830 4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.917 2.771 4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.538 4.640 2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.462 3.166 3.057 1.00 0.00 H new ATOM 146 N ILE A 10 2.083 2.311 0.067 1.00 0.00 N ATOM 147 CA ILE A 10 0.907 2.845 -0.571 1.00 0.00 C ATOM 148 C ILE A 10 -0.343 2.235 0.047 1.00 0.00 C ATOM 149 O ILE A 10 -0.520 1.015 0.033 1.00 0.00 O ATOM 150 CB ILE A 10 0.925 2.561 -2.101 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.218 3.117 -2.728 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.302 3.178 -2.777 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.378 2.812 -4.207 1.00 0.00 C ATOM 0 H ILE A 10 2.503 1.524 -0.427 1.00 0.00 H new ATOM 0 HA ILE A 10 0.899 3.924 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 10 0.895 1.482 -2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.240 4.198 -2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.073 2.708 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.272 2.969 -3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.208 2.749 -2.349 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.301 4.256 -2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.314 3.239 -4.567 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.391 1.732 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.545 3.245 -4.760 1.00 0.00 H new ATOM 165 N CYS A 11 -1.163 3.067 0.620 1.00 0.00 N ATOM 166 CA CYS A 11 -2.405 2.641 1.190 1.00 0.00 C ATOM 167 C CYS A 11 -3.569 3.391 0.602 1.00 0.00 C ATOM 168 O CYS A 11 -3.615 4.630 0.609 1.00 0.00 O ATOM 169 CB CYS A 11 -2.418 2.772 2.710 1.00 0.00 C ATOM 170 SG CYS A 11 -1.396 1.555 3.587 1.00 0.00 S ATOM 0 H CYS A 11 -0.986 4.068 0.705 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.507 1.585 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.077 3.772 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.446 2.682 3.060 1.00 0.00 H new ATOM 175 N PHE A 12 -4.475 2.649 0.069 1.00 0.00 N ATOM 176 CA PHE A 12 -5.708 3.160 -0.434 1.00 0.00 C ATOM 177 C PHE A 12 -6.723 3.005 0.676 1.00 0.00 C ATOM 178 O PHE A 12 -6.767 1.940 1.309 1.00 0.00 O ATOM 179 CB PHE A 12 -6.165 2.395 -1.681 1.00 0.00 C ATOM 180 CG PHE A 12 -5.221 2.495 -2.850 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.342 3.528 -3.763 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.216 1.558 -3.036 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.482 3.626 -4.836 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.353 1.654 -4.109 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.486 2.688 -5.009 1.00 0.00 C ATOM 0 H PHE A 12 -4.379 1.639 -0.034 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.594 4.203 -0.731 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.293 1.344 -1.422 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.142 2.770 -1.985 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.120 4.266 -3.633 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.107 0.745 -2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.588 4.437 -5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.574 0.918 -4.243 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.811 2.764 -5.849 1.00 0.00 H new ATOM 195 N PRO A 13 -7.524 4.055 0.967 1.00 0.00 N ATOM 196 CA PRO A 13 -8.525 4.054 2.071 1.00 0.00 C ATOM 197 C PRO A 13 -9.570 2.918 1.972 1.00 0.00 C ATOM 198 O PRO A 13 -10.400 2.740 2.861 1.00 0.00 O ATOM 199 CB PRO A 13 -9.201 5.428 1.960 1.00 0.00 C ATOM 200 CG PRO A 13 -8.864 5.925 0.594 1.00 0.00 C ATOM 201 CD PRO A 13 -7.530 5.338 0.242 1.00 0.00 C ATOM 0 HA PRO A 13 -8.039 3.878 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.280 5.347 2.094 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.835 6.110 2.728 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.623 5.622 -0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.825 7.014 0.577 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.425 5.193 -0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.710 5.983 0.558 1.00 0.00 H new ATOM 209 N ASP A 14 -9.515 2.175 0.883 1.00 0.00 N ATOM 210 CA ASP A 14 -10.348 0.998 0.669 1.00 0.00 C ATOM 211 C ASP A 14 -9.849 -0.152 1.520 1.00 0.00 C ATOM 212 O ASP A 14 -10.555 -1.128 1.737 1.00 0.00 O ATOM 213 CB ASP A 14 -10.289 0.561 -0.791 1.00 0.00 C ATOM 214 CG ASP A 14 -10.716 1.633 -1.733 1.00 0.00 C ATOM 215 OD1 ASP A 14 -9.858 2.430 -2.151 1.00 0.00 O ATOM 216 OD2 ASP A 14 -11.915 1.703 -2.073 1.00 0.00 O ATOM 0 H ASP A 14 -8.882 2.372 0.108 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.371 1.257 0.940 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.271 0.256 -1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.926 -0.313 -0.930 1.00 0.00 H new TER 221 ASP A 14