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+ 175:sc=-0.00402 (180deg=-0.0646) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 27.705 20.808 27.095 1.00 0.00 N ATOM 122 CA PRO A 9 28.741 20.207 27.938 1.00 0.00 C ATOM 123 C PRO A 9 28.391 20.308 29.439 1.00 0.00 C ATOM 124 O PRO A 9 27.534 21.116 29.815 1.00 0.00 O ATOM 125 CB PRO A 9 30.026 20.978 27.603 1.00 0.00 C ATOM 126 CG PRO A 9 29.541 22.338 27.120 1.00 0.00 C ATOM 127 CD PRO A 9 28.203 22.023 26.465 1.00 0.00 C ATOM 0 HA PRO A 9 28.847 19.140 27.744 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.670 21.074 28.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.606 20.468 26.834 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.429 23.041 27.945 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.239 22.786 26.413 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.501 22.846 26.602 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.322 21.881 25.391 1.00 0.00 H new ATOM 135 N PRO A 10 29.078 19.557 30.323 1.00 0.00 N ATOM 136 CA PRO A 10 28.956 19.726 31.775 1.00 0.00 C ATOM 137 C PRO A 10 29.490 21.086 32.253 1.00 0.00 C ATOM 138 O PRO A 10 30.009 21.879 31.462 1.00 0.00 O ATOM 139 CB PRO A 10 29.750 18.560 32.374 1.00 0.00 C ATOM 140 CG PRO A 10 30.835 18.313 31.333 1.00 0.00 C ATOM 141 CD PRO A 10 30.094 18.555 30.019 1.00 0.00 C ATOM 0 HA PRO A 10 27.913 19.716 32.092 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.173 18.817 33.345 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.125 17.680 32.522 1.00 0.00 H new ATOM 0 HG2 PRO A 10 31.677 18.994 31.455 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.233 17.300 31.394 1.00 0.00 H new ATOM 0 HD2 PRO A 10 30.774 18.909 29.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 29.640 17.636 29.649 1.00 0.00 H new ATOM 149 N GLU A 11 29.392 21.344 33.560 1.00 0.00 N ATOM 150 CA GLU A 11 29.928 22.539 34.231 1.00 0.00 C ATOM 151 C GLU A 11 29.174 23.825 33.823 1.00 0.00 C ATOM 152 O GLU A 11 29.667 24.644 33.035 1.00 0.00 O ATOM 153 CB GLU A 11 31.457 22.661 34.061 1.00 0.00 C ATOM 154 CG GLU A 11 32.283 21.413 34.398 1.00 0.00 C ATOM 155 CD GLU A 11 33.768 21.643 34.081 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.399 22.541 34.682 1.00 0.00 O ATOM 157 OE2 GLU A 11 34.340 20.933 33.220 1.00 0.00 O ATOM 0 H GLU A 11 28.922 20.708 34.204 1.00 0.00 H new ATOM 0 HA GLU A 11 29.750 22.412 35.299 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.665 22.939 33.028 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.806 23.481 34.688 1.00 0.00 H new ATOM 0 HG2 GLU A 11 32.165 21.167 35.453 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.912 20.561 33.829 1.00 0.00 H new ATOM 164 N PHE A 12 27.948 23.985 34.339 1.00 0.00 N ATOM 165 CA PHE A 12 27.044 25.117 34.076 1.00 0.00 C ATOM 166 C PHE A 12 26.248 25.550 35.324 1.00 0.00 C ATOM 167 O PHE A 12 25.653 24.722 36.023 1.00 0.00 O ATOM 168 CB PHE A 12 26.086 24.765 32.917 1.00 0.00 C ATOM 169 CG PHE A 12 25.342 23.441 33.053 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.107 23.379 33.727 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.891 22.266 32.506 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.449 22.147 33.881 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.225 21.037 32.647 1.00 0.00 C ATOM 174 CZ PHE A 12 24.013 20.973 33.352 1.00 0.00 C ATOM 0 H PHE A 12 27.540 23.302 34.978 1.00 0.00 H new ATOM 0 HA PHE A 12 27.665 25.968 33.794 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.352 25.565 32.821 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.659 24.745 31.990 1.00 0.00 H new ATOM 0 HD1 PHE A 12 23.665 24.280 34.126 1.00 0.00 H new ATOM 0 HD2 PHE A 12 26.830 22.309 31.975 1.00 0.00 H new ATOM 0 HE1 PHE A 12 22.507 22.102 34.407 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.645 20.142 32.213 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.515 20.024 33.488 1.00 0.00 H new ATOM 184 N LEU A 13 26.191 26.862 35.588 1.00 0.00 N ATOM 185 CA LEU A 13 25.350 27.441 36.647 1.00 0.00 C ATOM 186 C LEU A 13 23.856 27.211 36.361 1.00 0.00 C ATOM 187 O LEU A 13 23.134 26.697 37.218 1.00 0.00 O ATOM 188 CB LEU A 13 25.660 28.948 36.809 1.00 0.00 C ATOM 189 CG LEU A 13 26.727 29.313 37.862 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.255 29.008 39.284 1.00 0.00 C ATOM 191 CD2 LEU A 13 28.066 28.621 37.623 1.00 0.00 C ATOM 0 H LEU A 13 26.730 27.557 35.071 1.00 0.00 H new ATOM 0 HA LEU A 13 25.583 26.936 37.585 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.984 29.337 35.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.734 29.463 37.066 1.00 0.00 H new ATOM 0 HG LEU A 13 26.875 30.387 37.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.037 29.280 39.993 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.354 29.582 39.499 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.037 27.944 39.375 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.773 28.919 38.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.928 27.540 37.655 1.00 0.00 H new ATOM 0 HD23 LEU A 13 28.455 28.909 36.646 1.00 0.00 H new ATOM 203 N PHE A 14 23.413 27.531 35.143 1.00 0.00 N ATOM 204 CA PHE A 14 22.014 27.504 34.701 1.00 0.00 C ATOM 205 C PHE A 14 21.826 26.548 33.511 1.00 0.00 C ATOM 206 O PHE A 14 22.709 26.416 32.657 1.00 0.00 O ATOM 207 CB PHE A 14 21.557 28.937 34.377 1.00 0.00 C ATOM 208 CG PHE A 14 22.452 29.719 33.427 1.00 0.00 C ATOM 209 CD1 PHE A 14 22.305 29.586 32.033 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.446 30.577 33.941 1.00 0.00 C ATOM 211 CE1 PHE A 14 23.139 30.307 31.160 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.280 31.299 33.069 1.00 0.00 C ATOM 213 CZ PHE A 14 24.135 31.156 31.678 1.00 0.00 C ATOM 0 H PHE A 14 24.048 27.830 34.403 1.00 0.00 H new ATOM 0 HA PHE A 14 21.386 27.118 35.504 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.556 28.891 33.948 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.478 29.493 35.311 1.00 0.00 H new ATOM 0 HD1 PHE A 14 21.548 28.927 31.633 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.567 30.680 35.009 1.00 0.00 H new ATOM 0 HE1 PHE A 14 23.015 30.209 30.092 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.032 31.964 33.468 1.00 0.00 H new ATOM 0 HZ PHE A 14 24.787 31.697 31.008 1.00 0.00 H new ATOM 223 N GLY A 15 20.686 25.856 33.479 1.00 0.00 N ATOM 224 CA GLY A 15 20.397 24.797 32.509 1.00 0.00 C ATOM 225 C GLY A 15 19.478 23.709 33.070 1.00 0.00 C ATOM 226 O GLY A 15 19.954 22.758 33.695 1.00 0.00 O ATOM 0 H GLY A 15 19.924 26.018 34.138 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.934 25.237 31.626 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.333 24.343 32.185 1.00 0.00 H new ATOM 230 N LYS A 16 18.162 23.828 32.854 1.00 0.00 N ATOM 231 CA LYS A 16 17.168 22.798 33.228 1.00 0.00 C ATOM 232 C LYS A 16 17.437 21.431 32.560 1.00 0.00 C ATOM 233 O LYS A 16 17.979 21.405 31.447 1.00 0.00 O ATOM 234 CB LYS A 16 15.757 23.294 32.874 1.00 0.00 C ATOM 235 CG LYS A 16 15.181 24.207 33.961 1.00 0.00 C ATOM 236 CD LYS A 16 13.874 24.851 33.472 1.00 0.00 C ATOM 237 CE LYS A 16 13.196 25.730 34.528 1.00 0.00 C ATOM 238 NZ LYS A 16 14.093 26.797 35.029 1.00 0.00 N ATOM 0 H LYS A 16 17.747 24.648 32.411 1.00 0.00 H new ATOM 0 HA LYS A 16 17.253 22.640 34.303 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.789 23.833 31.927 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.097 22.438 32.732 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.995 23.632 34.868 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.904 24.982 34.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.083 25.454 32.588 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.183 24.066 33.166 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.300 26.182 34.101 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.873 25.108 35.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.567 27.417 35.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.894 26.368 35.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.449 27.356 34.228 1.00 0.00 H new