USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 30.317 24.195 28.522 1.00 0.00 N ATOM 122 CA PRO A 9 31.271 23.357 29.256 1.00 0.00 C ATOM 123 C PRO A 9 30.560 22.411 30.243 1.00 0.00 C ATOM 124 O PRO A 9 29.409 22.665 30.593 1.00 0.00 O ATOM 125 CB PRO A 9 32.178 24.349 29.997 1.00 0.00 C ATOM 126 CG PRO A 9 31.272 25.556 30.229 1.00 0.00 C ATOM 127 CD PRO A 9 30.433 25.584 28.955 1.00 0.00 C ATOM 0 HA PRO A 9 31.832 22.707 28.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.543 23.934 30.937 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.054 24.613 29.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.655 25.436 31.119 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.844 26.475 30.359 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.451 26.018 29.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.909 26.194 28.187 1.00 0.00 H new ATOM 135 N PRO A 10 31.226 21.352 30.743 1.00 0.00 N ATOM 136 CA PRO A 10 30.665 20.462 31.767 1.00 0.00 C ATOM 137 C PRO A 10 30.480 21.154 33.132 1.00 0.00 C ATOM 138 O PRO A 10 31.156 22.137 33.433 1.00 0.00 O ATOM 139 CB PRO A 10 31.650 19.288 31.846 1.00 0.00 C ATOM 140 CG PRO A 10 32.982 19.875 31.385 1.00 0.00 C ATOM 141 CD PRO A 10 32.561 20.918 30.352 1.00 0.00 C ATOM 0 HA PRO A 10 29.659 20.139 31.500 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.719 18.895 32.861 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.337 18.463 31.206 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.532 20.325 32.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.629 19.114 30.949 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.256 21.757 30.339 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.555 20.493 29.348 1.00 0.00 H new ATOM 149 N GLU A 11 29.621 20.586 33.986 1.00 0.00 N ATOM 150 CA GLU A 11 29.320 20.991 35.376 1.00 0.00 C ATOM 151 C GLU A 11 28.497 22.300 35.476 1.00 0.00 C ATOM 152 O GLU A 11 29.034 23.412 35.435 1.00 0.00 O ATOM 153 CB GLU A 11 30.575 20.996 36.278 1.00 0.00 C ATOM 154 CG GLU A 11 31.501 19.770 36.162 1.00 0.00 C ATOM 155 CD GLU A 11 30.869 18.451 36.621 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.944 17.917 35.964 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.294 17.896 37.661 1.00 0.00 O ATOM 0 H GLU A 11 29.074 19.770 33.709 1.00 0.00 H new ATOM 0 HA GLU A 11 28.665 20.214 35.771 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.158 21.888 36.049 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.251 21.084 37.315 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.816 19.665 35.124 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.400 19.952 36.751 1.00 0.00 H new ATOM 164 N PHE A 12 27.165 22.182 35.555 1.00 0.00 N ATOM 165 CA PHE A 12 26.219 23.311 35.513 1.00 0.00 C ATOM 166 C PHE A 12 24.831 22.970 36.102 1.00 0.00 C ATOM 167 O PHE A 12 24.298 21.879 35.878 1.00 0.00 O ATOM 168 CB PHE A 12 26.073 23.774 34.052 1.00 0.00 C ATOM 169 CG PHE A 12 25.857 22.673 33.028 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.568 22.190 32.767 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.944 22.134 32.321 1.00 0.00 C ATOM 172 CE1 PHE A 12 24.360 21.188 31.805 1.00 0.00 C ATOM 173 CE2 PHE A 12 26.742 21.131 31.354 1.00 0.00 C ATOM 174 CZ PHE A 12 25.447 20.654 31.095 1.00 0.00 C ATOM 0 H PHE A 12 26.702 21.278 35.652 1.00 0.00 H new ATOM 0 HA PHE A 12 26.625 24.106 36.138 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.235 24.469 33.993 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.969 24.331 33.776 1.00 0.00 H new ATOM 0 HD1 PHE A 12 23.726 22.592 33.311 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.943 22.492 32.521 1.00 0.00 H new ATOM 0 HE1 PHE A 12 23.361 20.827 31.611 1.00 0.00 H new ATOM 0 HE2 PHE A 12 27.584 20.728 30.811 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.289 19.883 30.356 1.00 0.00 H new ATOM 184 N LEU A 13 24.207 23.930 36.806 1.00 0.00 N ATOM 185 CA LEU A 13 22.908 23.761 37.485 1.00 0.00 C ATOM 186 C LEU A 13 21.805 23.258 36.539 1.00 0.00 C ATOM 187 O LEU A 13 21.233 22.192 36.790 1.00 0.00 O ATOM 188 CB LEU A 13 22.479 25.084 38.170 1.00 0.00 C ATOM 189 CG LEU A 13 22.811 25.236 39.665 1.00 0.00 C ATOM 190 CD1 LEU A 13 22.026 24.244 40.526 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.303 25.093 39.961 1.00 0.00 C ATOM 0 H LEU A 13 24.598 24.865 36.922 1.00 0.00 H new ATOM 0 HA LEU A 13 23.044 22.992 38.245 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.946 25.910 37.634 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.401 25.194 38.049 1.00 0.00 H new ATOM 0 HG LEU A 13 22.512 26.251 39.925 1.00 0.00 H new ATOM 0 HD11 LEU A 13 22.289 24.384 41.574 1.00 0.00 H new ATOM 0 HD12 LEU A 13 20.957 24.414 40.394 1.00 0.00 H new ATOM 0 HD13 LEU A 13 22.271 23.226 40.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.474 25.210 41.031 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.644 24.107 39.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.857 25.860 39.419 1.00 0.00 H new ATOM 203 N PHE A 14 21.559 23.980 35.441 1.00 0.00 N ATOM 204 CA PHE A 14 20.526 23.667 34.447 1.00 0.00 C ATOM 205 C PHE A 14 21.158 23.377 33.081 1.00 0.00 C ATOM 206 O PHE A 14 21.330 22.201 32.763 1.00 0.00 O ATOM 207 CB PHE A 14 19.506 24.811 34.368 1.00 0.00 C ATOM 208 CG PHE A 14 18.572 24.944 35.552 1.00 0.00 C ATOM 209 CD1 PHE A 14 17.380 24.197 35.589 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.851 25.862 36.582 1.00 0.00 C ATOM 211 CE1 PHE A 14 16.466 24.371 36.641 1.00 0.00 C ATOM 212 CE2 PHE A 14 17.941 26.029 37.641 1.00 0.00 C ATOM 213 CZ PHE A 14 16.745 25.291 37.665 1.00 0.00 C ATOM 0 H PHE A 14 22.088 24.822 35.212 1.00 0.00 H new ATOM 0 HA PHE A 14 19.997 22.766 34.758 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.049 25.749 34.250 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.905 24.675 33.469 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.167 23.486 34.804 1.00 0.00 H new ATOM 0 HD2 PHE A 14 19.764 26.438 36.559 1.00 0.00 H new ATOM 0 HE1 PHE A 14 15.550 23.799 36.663 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.161 26.725 38.437 1.00 0.00 H new ATOM 0 HZ PHE A 14 16.040 25.431 38.471 1.00 0.00 H new ATOM 223 N GLY A 15 21.583 24.416 32.343 1.00 0.00 N ATOM 224 CA GLY A 15 22.323 24.341 31.075 1.00 0.00 C ATOM 225 C GLY A 15 21.641 23.486 30.007 1.00 0.00 C ATOM 226 O GLY A 15 21.940 22.295 29.897 1.00 0.00 O ATOM 0 H GLY A 15 21.410 25.379 32.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.460 25.350 30.686 1.00 0.00 H new ATOM 0 HA3 GLY A 15 23.317 23.937 31.269 1.00 0.00 H new ATOM 230 N LYS A 16 20.732 24.090 29.222 1.00 0.00 N ATOM 231 CA LYS A 16 19.824 23.423 28.259 1.00 0.00 C ATOM 232 C LYS A 16 18.860 22.427 28.950 1.00 0.00 C ATOM 233 O LYS A 16 18.970 22.217 30.163 1.00 0.00 O ATOM 234 CB LYS A 16 20.673 22.803 27.121 1.00 0.00 C ATOM 235 CG LYS A 16 21.087 23.817 26.040 1.00 0.00 C ATOM 236 CD LYS A 16 20.202 23.727 24.788 1.00 0.00 C ATOM 237 CE LYS A 16 20.917 24.355 23.589 1.00 0.00 C ATOM 238 NZ LYS A 16 20.052 24.369 22.391 1.00 0.00 N ATOM 0 H LYS A 16 20.600 25.101 29.239 1.00 0.00 H new ATOM 0 HA LYS A 16 19.156 24.159 27.811 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.569 22.355 27.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.107 21.997 26.654 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.031 24.825 26.450 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.126 23.644 25.761 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.966 22.684 24.575 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.256 24.238 24.965 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.217 25.374 23.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 21.829 23.798 23.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.566 24.801 21.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.787 23.394 22.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.194 24.922 22.589 1.00 0.00 H new