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 30.624 20.369 27.954 1.00 0.00 N ATOM 122 CA PRO A 9 31.122 19.689 29.154 1.00 0.00 C ATOM 123 C PRO A 9 29.995 19.460 30.183 1.00 0.00 C ATOM 124 O PRO A 9 28.929 20.064 30.047 1.00 0.00 O ATOM 125 CB PRO A 9 32.204 20.622 29.706 1.00 0.00 C ATOM 126 CG PRO A 9 31.750 22.010 29.275 1.00 0.00 C ATOM 127 CD PRO A 9 31.115 21.740 27.917 1.00 0.00 C ATOM 0 HA PRO A 9 31.512 18.696 28.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.281 20.546 30.791 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.186 20.379 29.299 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.037 22.441 29.978 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.586 22.706 29.201 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.301 22.438 27.724 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.843 21.870 27.116 1.00 0.00 H new ATOM 135 N PRO A 10 30.207 18.649 31.243 1.00 0.00 N ATOM 136 CA PRO A 10 29.232 18.402 32.319 1.00 0.00 C ATOM 137 C PRO A 10 29.016 19.623 33.243 1.00 0.00 C ATOM 138 O PRO A 10 29.273 19.589 34.445 1.00 0.00 O ATOM 139 CB PRO A 10 29.755 17.158 33.047 1.00 0.00 C ATOM 140 CG PRO A 10 31.266 17.256 32.866 1.00 0.00 C ATOM 141 CD PRO A 10 31.399 17.834 31.459 1.00 0.00 C ATOM 0 HA PRO A 10 28.231 18.233 31.923 1.00 0.00 H new ATOM 0 HB2 PRO A 10 29.475 17.161 34.100 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.356 16.241 32.614 1.00 0.00 H new ATOM 0 HG2 PRO A 10 31.722 17.904 33.615 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.748 16.282 32.951 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.304 18.435 31.368 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.468 17.039 30.716 1.00 0.00 H new ATOM 149 N GLU A 11 28.573 20.743 32.673 1.00 0.00 N ATOM 150 CA GLU A 11 28.390 22.043 33.328 1.00 0.00 C ATOM 151 C GLU A 11 27.068 22.705 32.883 1.00 0.00 C ATOM 152 O GLU A 11 27.020 23.880 32.500 1.00 0.00 O ATOM 153 CB GLU A 11 29.624 22.944 33.095 1.00 0.00 C ATOM 154 CG GLU A 11 30.974 22.374 33.582 1.00 0.00 C ATOM 155 CD GLU A 11 31.009 22.037 35.080 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.175 22.544 35.869 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.858 21.225 35.523 1.00 0.00 O ATOM 0 H GLU A 11 28.317 20.772 31.686 1.00 0.00 H new ATOM 0 HA GLU A 11 28.309 21.890 34.404 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.703 23.151 32.028 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.453 23.898 33.593 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.202 21.473 33.013 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.761 23.096 33.365 1.00 0.00 H new ATOM 164 N PHE A 12 25.981 21.926 32.888 1.00 0.00 N ATOM 165 CA PHE A 12 24.621 22.358 32.537 1.00 0.00 C ATOM 166 C PHE A 12 23.572 21.739 33.477 1.00 0.00 C ATOM 167 O PHE A 12 23.510 20.518 33.630 1.00 0.00 O ATOM 168 CB PHE A 12 24.323 22.022 31.063 1.00 0.00 C ATOM 169 CG PHE A 12 24.506 20.572 30.638 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.758 20.134 30.171 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.434 19.659 30.695 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.954 18.790 29.808 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.626 18.316 30.321 1.00 0.00 C ATOM 174 CZ PHE A 12 24.888 17.878 29.886 1.00 0.00 C ATOM 0 H PHE A 12 26.024 20.940 33.146 1.00 0.00 H new ATOM 0 HA PHE A 12 24.562 23.439 32.663 1.00 0.00 H new ATOM 0 HB2 PHE A 12 23.294 22.311 30.850 1.00 0.00 H new ATOM 0 HB3 PHE A 12 24.964 22.643 30.437 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.575 20.835 30.091 1.00 0.00 H new ATOM 0 HD2 PHE A 12 22.461 19.991 31.027 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.924 18.458 29.469 1.00 0.00 H new ATOM 0 HE2 PHE A 12 22.801 17.620 30.368 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.038 16.844 29.613 1.00 0.00 H new ATOM 184 N LEU A 13 22.758 22.583 34.121 1.00 0.00 N ATOM 185 CA LEU A 13 21.696 22.192 35.059 1.00 0.00 C ATOM 186 C LEU A 13 20.441 23.066 34.883 1.00 0.00 C ATOM 187 O LEU A 13 19.360 22.531 34.654 1.00 0.00 O ATOM 188 CB LEU A 13 22.174 22.293 36.527 1.00 0.00 C ATOM 189 CG LEU A 13 23.316 21.351 36.963 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.706 21.966 36.762 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.192 21.057 38.460 1.00 0.00 C ATOM 0 H LEU A 13 22.822 23.594 34.000 1.00 0.00 H new ATOM 0 HA LEU A 13 21.447 21.155 34.833 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.495 23.319 36.708 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.317 22.108 37.175 1.00 0.00 H new ATOM 0 HG LEU A 13 23.223 20.457 36.347 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.468 21.257 37.086 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.852 22.198 35.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.788 22.880 37.350 1.00 0.00 H new ATOM 0 HD21 LEU A 13 23.999 20.392 38.768 1.00 0.00 H new ATOM 0 HD22 LEU A 13 23.257 21.990 39.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 22.232 20.580 38.659 1.00 0.00 H new ATOM 203 N PHE A 14 20.586 24.393 34.945 1.00 0.00 N ATOM 204 CA PHE A 14 19.488 25.368 34.855 1.00 0.00 C ATOM 205 C PHE A 14 19.404 26.027 33.473 1.00 0.00 C ATOM 206 O PHE A 14 18.308 26.207 32.943 1.00 0.00 O ATOM 207 CB PHE A 14 19.671 26.452 35.928 1.00 0.00 C ATOM 208 CG PHE A 14 19.438 25.983 37.352 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.128 25.926 37.862 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.520 25.627 38.177 1.00 0.00 C ATOM 211 CE1 PHE A 14 17.895 25.524 39.189 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.287 25.217 39.503 1.00 0.00 C ATOM 213 CZ PHE A 14 18.977 25.164 40.010 1.00 0.00 C ATOM 0 H PHE A 14 21.498 24.835 35.063 1.00 0.00 H new ATOM 0 HA PHE A 14 18.557 24.825 35.018 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.683 26.851 35.853 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.988 27.274 35.715 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.295 26.193 37.229 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.529 25.668 37.793 1.00 0.00 H new ATOM 0 HE1 PHE A 14 16.887 25.492 39.576 1.00 0.00 H new ATOM 0 HE2 PHE A 14 21.119 24.942 40.134 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.803 24.847 41.028 1.00 0.00 H new ATOM 223 N GLY A 15 20.549 26.318 32.844 1.00 0.00 N ATOM 224 CA GLY A 15 20.610 26.888 31.492 1.00 0.00 C ATOM 225 C GLY A 15 20.124 25.944 30.382 1.00 0.00 C ATOM 226 O GLY A 15 19.895 26.393 29.255 1.00 0.00 O ATOM 0 H GLY A 15 21.467 26.163 33.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.010 27.798 31.467 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.639 27.179 31.280 1.00 0.00 H new ATOM 230 N LYS A 16 19.895 24.662 30.693 1.00 0.00 N ATOM 231 CA LYS A 16 19.416 23.590 29.797 1.00 0.00 C ATOM 232 C LYS A 16 18.132 22.931 30.351 1.00 0.00 C ATOM 233 O LYS A 16 17.830 23.112 31.536 1.00 0.00 O ATOM 234 CB LYS A 16 20.558 22.562 29.615 1.00 0.00 C ATOM 235 CG LYS A 16 21.599 22.971 28.551 1.00 0.00 C ATOM 236 CD LYS A 16 21.052 22.822 27.121 1.00 0.00 C ATOM 237 CE LYS A 16 22.038 23.240 26.028 1.00 0.00 C ATOM 238 NZ LYS A 16 23.224 22.363 25.934 1.00 0.00 N ATOM 0 H LYS A 16 20.048 24.318 31.641 1.00 0.00 H new ATOM 0 HA LYS A 16 19.150 24.008 28.826 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.064 22.422 30.570 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.128 21.600 29.338 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.900 24.005 28.718 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.492 22.357 28.663 1.00 0.00 H new ATOM 0 HD2 LYS A 16 20.766 21.783 26.959 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.146 23.420 27.026 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.523 23.244 25.068 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.366 24.262 26.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.848 22.703 25.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.738 22.377 26.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.921 21.391 25.723 1.00 0.00 H new