USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 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 16 LYS NZ :NH3+ -158:sc= -0.277 (180deg=-0.999) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 31.596 20.522 28.567 1.00 0.00 N ATOM 122 CA PRO A 9 32.026 19.880 29.821 1.00 0.00 C ATOM 123 C PRO A 9 30.871 19.695 30.831 1.00 0.00 C ATOM 124 O PRO A 9 29.788 20.256 30.636 1.00 0.00 O ATOM 125 CB PRO A 9 33.117 20.800 30.387 1.00 0.00 C ATOM 126 CG PRO A 9 32.745 22.169 29.836 1.00 0.00 C ATOM 127 CD PRO A 9 32.205 21.841 28.452 1.00 0.00 C ATOM 0 HA PRO A 9 32.389 18.870 29.632 1.00 0.00 H new ATOM 0 HB2 PRO A 9 33.122 20.794 31.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 34.111 20.492 30.061 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.997 22.664 30.455 1.00 0.00 H new ATOM 0 HG3 PRO A 9 33.608 22.833 29.786 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.474 22.583 28.131 1.00 0.00 H new ATOM 0 HD3 PRO A 9 33.004 21.840 27.710 1.00 0.00 H new ATOM 135 N PRO A 10 31.062 18.929 31.921 1.00 0.00 N ATOM 136 CA PRO A 10 30.068 18.817 32.989 1.00 0.00 C ATOM 137 C PRO A 10 29.911 20.125 33.790 1.00 0.00 C ATOM 138 O PRO A 10 30.720 21.054 33.683 1.00 0.00 O ATOM 139 CB PRO A 10 30.558 17.653 33.860 1.00 0.00 C ATOM 140 CG PRO A 10 32.073 17.691 33.687 1.00 0.00 C ATOM 141 CD PRO A 10 32.231 18.112 32.227 1.00 0.00 C ATOM 0 HA PRO A 10 29.070 18.632 32.591 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.270 17.783 34.903 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.140 16.702 33.530 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.541 18.403 34.367 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.528 16.719 33.880 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.152 18.676 32.080 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.282 17.242 31.572 1.00 0.00 H new ATOM 149 N GLU A 11 28.889 20.167 34.650 1.00 0.00 N ATOM 150 CA GLU A 11 28.602 21.254 35.606 1.00 0.00 C ATOM 151 C GLU A 11 28.250 22.615 34.962 1.00 0.00 C ATOM 152 O GLU A 11 29.064 23.544 34.941 1.00 0.00 O ATOM 153 CB GLU A 11 29.742 21.434 36.619 1.00 0.00 C ATOM 154 CG GLU A 11 30.267 20.180 37.323 1.00 0.00 C ATOM 155 CD GLU A 11 31.410 20.598 38.253 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.519 20.887 37.731 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.175 20.737 39.482 1.00 0.00 O ATOM 0 H GLU A 11 28.205 19.412 34.706 1.00 0.00 H new ATOM 0 HA GLU A 11 27.700 20.922 36.121 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.579 21.905 36.103 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.405 22.133 37.384 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.470 19.701 37.892 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.618 19.452 36.592 1.00 0.00 H new ATOM 164 N PHE A 12 27.032 22.747 34.439 1.00 0.00 N ATOM 165 CA PHE A 12 26.536 23.952 33.763 1.00 0.00 C ATOM 166 C PHE A 12 25.081 24.270 34.148 1.00 0.00 C ATOM 167 O PHE A 12 24.275 23.374 34.431 1.00 0.00 O ATOM 168 CB PHE A 12 26.706 23.791 32.243 1.00 0.00 C ATOM 169 CG PHE A 12 26.137 22.504 31.667 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.903 21.323 31.697 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.835 22.471 31.135 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.354 20.107 31.252 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.297 21.262 30.655 1.00 0.00 C ATOM 174 CZ PHE A 12 25.052 20.078 30.728 1.00 0.00 C ATOM 0 H PHE A 12 26.340 21.998 34.473 1.00 0.00 H new ATOM 0 HA PHE A 12 27.127 24.806 34.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.228 24.636 31.747 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.768 23.840 32.004 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.918 21.351 32.064 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.247 23.376 31.095 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.933 19.197 31.313 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.304 21.244 30.231 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.630 19.146 30.381 1.00 0.00 H new ATOM 184 N LEU A 13 24.749 25.564 34.178 1.00 0.00 N ATOM 185 CA LEU A 13 23.408 26.072 34.491 1.00 0.00 C ATOM 186 C LEU A 13 22.432 25.887 33.313 1.00 0.00 C ATOM 187 O LEU A 13 22.839 25.554 32.195 1.00 0.00 O ATOM 188 CB LEU A 13 23.508 27.566 34.866 1.00 0.00 C ATOM 189 CG LEU A 13 24.333 27.868 36.134 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.618 29.368 36.203 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.602 27.475 37.416 1.00 0.00 C ATOM 0 H LEU A 13 25.421 26.306 33.981 1.00 0.00 H new ATOM 0 HA LEU A 13 23.014 25.499 35.330 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.948 28.106 34.028 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.500 27.958 35.005 1.00 0.00 H new ATOM 0 HG LEU A 13 25.250 27.282 36.065 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.201 29.587 37.098 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.180 29.673 35.320 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.676 29.916 36.241 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.227 27.709 38.278 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.666 28.029 37.486 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.390 26.406 37.401 1.00 0.00 H new ATOM 203 N PHE A 14 21.143 26.141 33.545 1.00 0.00 N ATOM 204 CA PHE A 14 20.082 26.158 32.532 1.00 0.00 C ATOM 205 C PHE A 14 20.403 27.011 31.286 1.00 0.00 C ATOM 206 O PHE A 14 21.209 27.944 31.332 1.00 0.00 O ATOM 207 CB PHE A 14 18.762 26.594 33.193 1.00 0.00 C ATOM 208 CG PHE A 14 18.761 27.948 33.892 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.913 29.149 33.170 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.577 28.010 35.287 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.925 30.389 33.838 1.00 0.00 C ATOM 212 CE2 PHE A 14 18.575 29.248 35.956 1.00 0.00 C ATOM 213 CZ PHE A 14 18.756 30.439 35.232 1.00 0.00 C ATOM 0 H PHE A 14 20.794 26.349 34.481 1.00 0.00 H new ATOM 0 HA PHE A 14 19.991 25.142 32.147 1.00 0.00 H new ATOM 0 HB2 PHE A 14 17.986 26.606 32.428 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.479 25.835 33.922 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.021 29.118 32.096 1.00 0.00 H new ATOM 0 HD2 PHE A 14 18.436 27.098 35.849 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.064 31.302 33.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.434 29.283 37.026 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.765 31.389 35.745 1.00 0.00 H new ATOM 223 N GLY A 15 19.738 26.697 30.170 1.00 0.00 N ATOM 224 CA GLY A 15 19.861 27.411 28.892 1.00 0.00 C ATOM 225 C GLY A 15 19.700 26.492 27.676 1.00 0.00 C ATOM 226 O GLY A 15 18.881 26.773 26.801 1.00 0.00 O ATOM 0 H GLY A 15 19.081 25.918 30.128 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.109 28.198 28.848 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.835 27.898 28.846 1.00 0.00 H new ATOM 230 N LYS A 16 20.420 25.362 27.656 1.00 0.00 N ATOM 231 CA LYS A 16 20.365 24.304 26.625 1.00 0.00 C ATOM 232 C LYS A 16 20.430 22.914 27.293 1.00 0.00 C ATOM 233 O LYS A 16 21.488 22.271 27.276 1.00 0.00 O ATOM 234 CB LYS A 16 21.473 24.463 25.556 1.00 0.00 C ATOM 235 CG LYS A 16 21.296 25.631 24.564 1.00 0.00 C ATOM 236 CD LYS A 16 21.872 26.998 24.980 1.00 0.00 C ATOM 237 CE LYS A 16 23.376 27.174 24.731 1.00 0.00 C ATOM 238 NZ LYS A 16 24.213 26.356 25.636 1.00 0.00 N ATOM 0 H LYS A 16 21.091 25.146 28.393 1.00 0.00 H new ATOM 0 HA LYS A 16 19.415 24.402 26.100 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.427 24.589 26.067 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.536 23.536 24.987 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.755 25.344 23.618 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.230 25.756 24.376 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.336 27.780 24.441 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.675 27.150 26.041 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.601 26.908 23.698 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.638 28.225 24.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.166 26.767 25.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.785 26.339 26.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.276 25.385 25.268 1.00 0.00 H new