USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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+ 162:sc= -0.362 (180deg=-0.565) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0043 USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= -0.104 (180deg=-0.536) USER MOD Single : A 6 SER OG : rot 180:sc= -0.021 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.419 -0.004 2.446 1.00 0.00 N ATOM 2 CA GLY A 1 -7.696 -0.810 3.383 1.00 0.00 C ATOM 3 C GLY A 1 -6.741 -1.663 2.636 1.00 0.00 C ATOM 4 O GLY A 1 -6.584 -2.847 2.905 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.281 0.364 2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.163 -0.178 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.384 -1.428 3.960 1.00 0.00 H new ATOM 8 N ARG A 2 -6.110 -1.065 1.672 1.00 0.00 N ATOM 9 CA ARG A 2 -5.230 -1.772 0.806 1.00 0.00 C ATOM 10 C ARG A 2 -3.889 -1.079 0.790 1.00 0.00 C ATOM 11 O ARG A 2 -3.714 -0.066 0.110 1.00 0.00 O ATOM 12 CB ARG A 2 -5.844 -1.816 -0.589 1.00 0.00 C ATOM 13 CG ARG A 2 -5.120 -2.677 -1.604 1.00 0.00 C ATOM 14 CD ARG A 2 -5.856 -2.636 -2.935 1.00 0.00 C ATOM 15 NE ARG A 2 -7.281 -3.001 -2.791 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.272 -2.560 -3.590 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.990 -1.760 -4.617 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.541 -2.915 -3.359 1.00 0.00 N ATOM 0 H ARG A 2 -6.194 -0.069 1.467 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.084 -2.794 1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.869 -2.175 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.894 -0.798 -0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.098 -2.321 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.057 -3.704 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.779 -1.636 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.376 -3.319 -3.636 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.533 -3.633 -2.031 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.025 -1.482 -4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.739 -1.425 -5.223 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.765 -3.525 -2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.285 -2.576 -3.969 1.00 0.00 H new ATOM 32 N CYS A 3 -2.995 -1.558 1.594 1.00 0.00 N ATOM 33 CA CYS A 3 -1.666 -1.026 1.654 1.00 0.00 C ATOM 34 C CYS A 3 -0.702 -1.959 0.991 1.00 0.00 C ATOM 35 O CYS A 3 -0.706 -3.168 1.252 1.00 0.00 O ATOM 36 CB CYS A 3 -1.230 -0.753 3.096 1.00 0.00 C ATOM 37 SG CYS A 3 -2.096 0.631 3.896 1.00 0.00 S ATOM 0 H CYS A 3 -3.165 -2.335 2.233 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.668 -0.075 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.389 -1.655 3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.159 -0.550 3.106 1.00 0.00 H new ATOM 42 N TYR A 4 0.071 -1.427 0.102 1.00 0.00 N ATOM 43 CA TYR A 4 1.102 -2.174 -0.549 1.00 0.00 C ATOM 44 C TYR A 4 2.367 -2.022 0.238 1.00 0.00 C ATOM 45 O TYR A 4 2.913 -0.915 0.334 1.00 0.00 O ATOM 46 CB TYR A 4 1.276 -1.706 -1.994 1.00 0.00 C ATOM 47 CG TYR A 4 0.058 -1.989 -2.837 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.991 -1.084 -2.919 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.055 -3.178 -3.527 1.00 0.00 C ATOM 50 CE1 TYR A 4 -2.114 -1.366 -3.658 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.169 -3.458 -4.274 1.00 0.00 C ATOM 52 CZ TYR A 4 -2.194 -2.552 -4.335 1.00 0.00 C ATOM 53 OH TYR A 4 -3.316 -2.849 -5.058 1.00 0.00 O ATOM 0 H TYR A 4 0.006 -0.454 -0.197 1.00 0.00 H new ATOM 0 HA TYR A 4 0.832 -3.229 -0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.482 -0.636 -2.005 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.142 -2.202 -2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.923 -0.143 -2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.747 -3.900 -3.478 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.927 -0.657 -3.704 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.239 -4.391 -4.813 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.211 -3.728 -5.478 1.00 0.00 H new ATOM 63 N LYS A 5 2.788 -3.108 0.860 1.00 0.00 N ATOM 64 CA LYS A 5 3.962 -3.119 1.711 1.00 0.00 C ATOM 65 C LYS A 5 5.248 -2.878 0.933 1.00 0.00 C ATOM 66 O LYS A 5 5.856 -3.795 0.364 1.00 0.00 O ATOM 67 CB LYS A 5 4.054 -4.395 2.545 1.00 0.00 C ATOM 68 CG LYS A 5 2.929 -4.583 3.559 1.00 0.00 C ATOM 69 CD LYS A 5 2.852 -3.412 4.535 1.00 0.00 C ATOM 70 CE LYS A 5 1.925 -3.719 5.704 1.00 0.00 C ATOM 71 NZ LYS A 5 2.421 -4.856 6.507 1.00 0.00 N ATOM 0 H LYS A 5 2.322 -4.012 0.788 1.00 0.00 H new ATOM 0 HA LYS A 5 3.843 -2.283 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.063 -5.252 1.871 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.006 -4.397 3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.979 -4.684 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.088 -5.509 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.850 -3.184 4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.498 -2.524 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.834 -2.837 6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.927 -3.946 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.012 -4.811 7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.143 -5.749 6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.458 -4.809 6.572 1.00 0.00 H new ATOM 85 N SER A 6 5.585 -1.638 0.847 1.00 0.00 N ATOM 86 CA SER A 6 6.771 -1.144 0.226 1.00 0.00 C ATOM 87 C SER A 6 7.090 0.157 0.934 1.00 0.00 C ATOM 88 O SER A 6 6.350 0.535 1.844 1.00 0.00 O ATOM 89 CB SER A 6 6.501 -0.914 -1.268 1.00 0.00 C ATOM 90 OG SER A 6 6.115 -2.134 -1.895 1.00 0.00 O ATOM 0 H SER A 6 5.005 -0.893 1.232 1.00 0.00 H new ATOM 0 HA SER A 6 7.607 -1.839 0.300 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.715 -0.169 -1.392 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.395 -0.517 -1.749 1.00 0.00 H new ATOM 0 HG SER A 6 5.944 -1.973 -2.847 1.00 0.00 H new ATOM 96 N LYS A 7 8.153 0.816 0.583 1.00 0.00 N ATOM 97 CA LYS A 7 8.458 2.100 1.175 1.00 0.00 C ATOM 98 C LYS A 7 8.599 3.143 0.074 1.00 0.00 C ATOM 99 O LYS A 7 9.526 3.055 -0.740 1.00 0.00 O ATOM 100 CB LYS A 7 9.732 2.050 2.046 1.00 0.00 C ATOM 101 CG LYS A 7 9.655 1.126 3.266 1.00 0.00 C ATOM 102 CD LYS A 7 8.534 1.529 4.224 1.00 0.00 C ATOM 103 CE LYS A 7 8.491 0.616 5.445 1.00 0.00 C ATOM 104 NZ LYS A 7 7.331 0.909 6.319 1.00 0.00 N ATOM 0 H LYS A 7 8.829 0.493 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 7 7.636 2.374 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.567 1.732 1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.958 3.060 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.496 0.100 2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.608 1.145 3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.680 2.561 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.577 1.489 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.445 -0.423 5.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.413 0.731 6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.341 0.266 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.387 1.893 6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.450 0.775 5.783 1.00 0.00 H new ATOM 118 N PRO A 8 7.678 4.124 -0.012 1.00 0.00 N ATOM 119 CA PRO A 8 6.521 4.256 0.891 1.00 0.00 C ATOM 120 C PRO A 8 5.372 3.302 0.511 1.00 0.00 C ATOM 121 O PRO A 8 5.222 2.927 -0.671 1.00 0.00 O ATOM 122 CB PRO A 8 6.083 5.706 0.670 1.00 0.00 C ATOM 123 CG PRO A 8 6.452 5.994 -0.740 1.00 0.00 C ATOM 124 CD PRO A 8 7.704 5.204 -1.012 1.00 0.00 C ATOM 0 HA PRO A 8 6.774 4.011 1.922 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.012 5.827 0.833 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.588 6.383 1.359 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.652 5.702 -1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.624 7.060 -0.888 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.711 4.806 -2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.595 5.822 -0.906 1.00 0.00 H new ATOM 132 N PRO A 9 4.581 2.857 1.501 1.00 0.00 N ATOM 133 CA PRO A 9 3.450 1.989 1.258 1.00 0.00 C ATOM 134 C PRO A 9 2.307 2.739 0.606 1.00 0.00 C ATOM 135 O PRO A 9 1.821 3.750 1.138 1.00 0.00 O ATOM 136 CB PRO A 9 3.042 1.504 2.656 1.00 0.00 C ATOM 137 CG PRO A 9 3.531 2.556 3.583 1.00 0.00 C ATOM 138 CD PRO A 9 4.752 3.148 2.939 1.00 0.00 C ATOM 0 HA PRO A 9 3.700 1.173 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.962 1.382 2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.489 0.537 2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.768 3.318 3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.772 2.134 4.559 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.819 4.220 3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.665 2.700 3.330 1.00 0.00 H new ATOM 146 N ILE A 10 1.911 2.281 -0.544 1.00 0.00 N ATOM 147 CA ILE A 10 0.806 2.871 -1.238 1.00 0.00 C ATOM 148 C ILE A 10 -0.473 2.347 -0.605 1.00 0.00 C ATOM 149 O ILE A 10 -0.796 1.161 -0.722 1.00 0.00 O ATOM 150 CB ILE A 10 0.843 2.536 -2.755 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.177 3.015 -3.366 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.337 3.189 -3.474 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.353 2.680 -4.834 1.00 0.00 C ATOM 0 H ILE A 10 2.342 1.492 -1.025 1.00 0.00 H new ATOM 0 HA ILE A 10 0.857 3.957 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 10 0.766 1.456 -2.880 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.252 4.095 -3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.999 2.572 -2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.297 2.945 -4.536 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.271 2.818 -3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.286 4.271 -3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.317 3.054 -5.179 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.314 1.599 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.555 3.146 -5.412 1.00 0.00 H new ATOM 165 N CYS A 11 -1.132 3.197 0.130 1.00 0.00 N ATOM 166 CA CYS A 11 -2.339 2.831 0.818 1.00 0.00 C ATOM 167 C CYS A 11 -3.560 3.439 0.178 1.00 0.00 C ATOM 168 O CYS A 11 -3.635 4.659 -0.054 1.00 0.00 O ATOM 169 CB CYS A 11 -2.279 3.200 2.302 1.00 0.00 C ATOM 170 SG CYS A 11 -1.050 2.259 3.270 1.00 0.00 S ATOM 0 H CYS A 11 -0.847 4.166 0.270 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.422 1.747 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.055 4.263 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.264 3.045 2.742 1.00 0.00 H new ATOM 175 N PHE A 12 -4.479 2.588 -0.146 1.00 0.00 N ATOM 176 CA PHE A 12 -5.752 2.977 -0.657 1.00 0.00 C ATOM 177 C PHE A 12 -6.767 2.887 0.460 1.00 0.00 C ATOM 178 O PHE A 12 -6.770 1.894 1.212 1.00 0.00 O ATOM 179 CB PHE A 12 -6.193 2.120 -1.846 1.00 0.00 C ATOM 180 CG PHE A 12 -5.374 2.303 -3.093 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.804 3.166 -4.086 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.188 1.616 -3.278 1.00 0.00 C ATOM 183 CE1 PHE A 12 -5.070 3.342 -5.237 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.448 1.791 -4.430 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.892 2.655 -5.410 1.00 0.00 C ATOM 0 H PHE A 12 -4.362 1.578 -0.060 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.676 4.000 -1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.154 1.071 -1.554 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.234 2.349 -2.075 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.728 3.709 -3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.838 0.937 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.419 4.019 -6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.522 1.252 -4.564 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.314 2.791 -6.312 1.00 0.00 H new ATOM 195 N PRO A 13 -7.599 3.944 0.612 1.00 0.00 N ATOM 196 CA PRO A 13 -8.657 4.087 1.660 1.00 0.00 C ATOM 197 C PRO A 13 -9.518 2.830 1.927 1.00 0.00 C ATOM 198 O PRO A 13 -10.131 2.705 2.992 1.00 0.00 O ATOM 199 CB PRO A 13 -9.533 5.197 1.095 1.00 0.00 C ATOM 200 CG PRO A 13 -8.584 6.057 0.344 1.00 0.00 C ATOM 201 CD PRO A 13 -7.558 5.134 -0.252 1.00 0.00 C ATOM 0 HA PRO A 13 -8.199 4.280 2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.311 4.799 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.034 5.753 1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.101 6.618 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.114 6.786 1.004 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.799 4.885 -1.285 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.568 5.589 -0.257 1.00 0.00 H new ATOM 209 N ASP A 14 -9.555 1.917 0.970 1.00 0.00 N ATOM 210 CA ASP A 14 -10.288 0.644 1.090 1.00 0.00 C ATOM 211 C ASP A 14 -9.678 -0.223 2.192 1.00 0.00 C ATOM 212 O ASP A 14 -10.365 -1.015 2.844 1.00 0.00 O ATOM 213 CB ASP A 14 -10.200 -0.114 -0.248 1.00 0.00 C ATOM 214 CG ASP A 14 -10.873 -1.470 -0.235 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.110 -1.533 -0.417 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.177 -2.499 -0.094 1.00 0.00 O ATOM 0 H ASP A 14 -9.077 2.029 0.076 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.327 0.857 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.652 0.497 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.150 -0.244 -0.512 1.00 0.00 H new