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+ 178:sc= 0 (180deg=-0.00715) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 29.759 18.468 27.004 1.00 0.00 N ATOM 122 CA PRO A 9 30.607 18.259 28.185 1.00 0.00 C ATOM 123 C PRO A 9 30.120 19.060 29.416 1.00 0.00 C ATOM 124 O PRO A 9 29.403 20.050 29.233 1.00 0.00 O ATOM 125 CB PRO A 9 32.014 18.683 27.742 1.00 0.00 C ATOM 126 CG PRO A 9 31.750 19.740 26.676 1.00 0.00 C ATOM 127 CD PRO A 9 30.502 19.202 25.985 1.00 0.00 C ATOM 0 HA PRO A 9 30.580 17.220 28.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.591 19.087 28.573 1.00 0.00 H new ATOM 0 HB3 PRO A 9 32.579 17.841 27.341 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.580 20.724 27.113 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.587 19.838 25.985 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.902 20.015 25.575 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.768 18.551 25.152 1.00 0.00 H new ATOM 135 N PRO A 10 30.523 18.680 30.652 1.00 0.00 N ATOM 136 CA PRO A 10 30.004 19.172 31.946 1.00 0.00 C ATOM 137 C PRO A 10 30.404 20.622 32.306 1.00 0.00 C ATOM 138 O PRO A 10 31.062 20.895 33.316 1.00 0.00 O ATOM 139 CB PRO A 10 30.492 18.136 32.969 1.00 0.00 C ATOM 140 CG PRO A 10 31.809 17.650 32.385 1.00 0.00 C ATOM 141 CD PRO A 10 31.478 17.600 30.899 1.00 0.00 C ATOM 0 HA PRO A 10 28.917 19.254 31.918 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.630 18.580 33.955 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.779 17.320 33.084 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.631 18.333 32.600 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.096 16.673 32.775 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.377 17.731 30.296 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.051 16.634 30.629 1.00 0.00 H new ATOM 149 N GLU A 11 30.037 21.565 31.439 1.00 0.00 N ATOM 150 CA GLU A 11 30.531 22.950 31.391 1.00 0.00 C ATOM 151 C GLU A 11 29.398 23.956 31.088 1.00 0.00 C ATOM 152 O GLU A 11 29.629 25.047 30.561 1.00 0.00 O ATOM 153 CB GLU A 11 31.677 23.046 30.361 1.00 0.00 C ATOM 154 CG GLU A 11 32.768 21.987 30.600 1.00 0.00 C ATOM 155 CD GLU A 11 34.062 22.213 29.824 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.157 23.170 29.016 1.00 0.00 O ATOM 157 OE2 GLU A 11 35.023 21.447 30.075 1.00 0.00 O ATOM 0 H GLU A 11 29.349 21.378 30.709 1.00 0.00 H new ATOM 0 HA GLU A 11 30.918 23.220 32.374 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.271 22.926 29.357 1.00 0.00 H new ATOM 0 HB3 GLU A 11 32.122 24.040 30.408 1.00 0.00 H new ATOM 0 HG2 GLU A 11 33.000 21.959 31.665 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.368 21.008 30.335 1.00 0.00 H new ATOM 164 N PHE A 12 28.157 23.579 31.406 1.00 0.00 N ATOM 165 CA PHE A 12 26.941 24.376 31.210 1.00 0.00 C ATOM 166 C PHE A 12 26.242 24.614 32.555 1.00 0.00 C ATOM 167 O PHE A 12 26.205 23.725 33.415 1.00 0.00 O ATOM 168 CB PHE A 12 26.027 23.688 30.177 1.00 0.00 C ATOM 169 CG PHE A 12 25.656 22.245 30.470 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.479 21.207 30.000 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.488 21.931 31.192 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.162 19.865 30.275 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.159 20.587 31.450 1.00 0.00 C ATOM 174 CZ PHE A 12 24.995 19.554 30.994 1.00 0.00 C ATOM 0 H PHE A 12 27.963 22.670 31.826 1.00 0.00 H new ATOM 0 HA PHE A 12 27.199 25.357 30.810 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.108 24.268 30.092 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.519 23.725 29.205 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.361 21.442 29.423 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.844 22.722 31.548 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.814 19.074 29.934 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.261 20.349 32.000 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.742 18.524 31.195 1.00 0.00 H new ATOM 184 N LEU A 13 25.717 25.828 32.749 1.00 0.00 N ATOM 185 CA LEU A 13 25.082 26.276 33.994 1.00 0.00 C ATOM 186 C LEU A 13 23.656 25.719 34.102 1.00 0.00 C ATOM 187 O LEU A 13 23.388 24.816 34.897 1.00 0.00 O ATOM 188 CB LEU A 13 25.089 27.828 34.036 1.00 0.00 C ATOM 189 CG LEU A 13 26.211 28.488 34.857 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.994 28.268 36.354 1.00 0.00 C ATOM 191 CD2 LEU A 13 27.609 28.002 34.470 1.00 0.00 C ATOM 0 H LEU A 13 25.722 26.546 32.025 1.00 0.00 H new ATOM 0 HA LEU A 13 25.642 25.898 34.849 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.153 28.197 33.012 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.132 28.163 34.436 1.00 0.00 H new ATOM 0 HG LEU A 13 26.160 29.552 34.626 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.800 28.744 36.912 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.040 28.704 36.651 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.987 27.199 36.567 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.353 28.506 35.086 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.677 26.926 34.628 1.00 0.00 H new ATOM 0 HD23 LEU A 13 27.795 28.227 33.420 1.00 0.00 H new ATOM 203 N PHE A 14 22.756 26.256 33.280 1.00 0.00 N ATOM 204 CA PHE A 14 21.327 25.955 33.215 1.00 0.00 C ATOM 205 C PHE A 14 20.700 26.688 32.016 1.00 0.00 C ATOM 206 O PHE A 14 21.287 27.621 31.459 1.00 0.00 O ATOM 207 CB PHE A 14 20.630 26.347 34.538 1.00 0.00 C ATOM 208 CG PHE A 14 20.962 27.718 35.110 1.00 0.00 C ATOM 209 CD1 PHE A 14 20.506 28.887 34.474 1.00 0.00 C ATOM 210 CD2 PHE A 14 21.703 27.826 36.303 1.00 0.00 C ATOM 211 CE1 PHE A 14 20.807 30.148 35.015 1.00 0.00 C ATOM 212 CE2 PHE A 14 21.995 29.088 36.849 1.00 0.00 C ATOM 213 CZ PHE A 14 21.553 30.253 36.200 1.00 0.00 C ATOM 0 H PHE A 14 23.025 26.962 32.594 1.00 0.00 H new ATOM 0 HA PHE A 14 21.190 24.883 33.076 1.00 0.00 H new ATOM 0 HB2 PHE A 14 19.552 26.296 34.382 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.879 25.597 35.288 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.923 28.815 33.568 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.049 26.933 36.802 1.00 0.00 H new ATOM 0 HE1 PHE A 14 20.463 31.042 34.517 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.559 29.162 37.767 1.00 0.00 H new ATOM 0 HZ PHE A 14 21.786 31.224 36.610 1.00 0.00 H new ATOM 223 N GLY A 15 19.498 26.268 31.632 1.00 0.00 N ATOM 224 CA GLY A 15 18.697 26.846 30.554 1.00 0.00 C ATOM 225 C GLY A 15 18.115 25.745 29.671 1.00 0.00 C ATOM 226 O GLY A 15 18.841 24.823 29.285 1.00 0.00 O ATOM 0 H GLY A 15 19.034 25.480 32.083 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.891 27.447 30.974 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.314 27.514 29.953 1.00 0.00 H new ATOM 230 N LYS A 16 16.810 25.836 29.375 1.00 0.00 N ATOM 231 CA LYS A 16 15.999 24.845 28.638 1.00 0.00 C ATOM 232 C LYS A 16 16.474 23.384 28.832 1.00 0.00 C ATOM 233 O LYS A 16 17.064 22.807 27.910 1.00 0.00 O ATOM 234 CB LYS A 16 15.909 25.276 27.159 1.00 0.00 C ATOM 235 CG LYS A 16 14.828 24.548 26.343 1.00 0.00 C ATOM 236 CD LYS A 16 13.402 24.871 26.824 1.00 0.00 C ATOM 237 CE LYS A 16 12.311 24.231 25.958 1.00 0.00 C ATOM 238 NZ LYS A 16 12.383 22.752 25.951 1.00 0.00 N ATOM 0 H LYS A 16 16.258 26.646 29.657 1.00 0.00 H new ATOM 0 HA LYS A 16 14.994 24.837 29.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.716 26.348 27.118 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.877 25.108 26.686 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.924 24.824 25.293 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.993 23.473 26.406 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.287 24.529 27.853 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.264 25.952 26.830 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.333 24.542 26.325 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.400 24.600 24.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.604 22.369 25.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.292 22.451 25.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.304 22.396 26.925 1.00 0.00 H new