USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.22) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -7.819 7.699 3.128 1.00 0.00 N ATOM 127 CA ASP A 9 -6.581 8.426 3.506 1.00 0.00 C ATOM 128 C ASP A 9 -5.266 7.736 3.062 1.00 0.00 C ATOM 129 O ASP A 9 -5.123 7.279 1.931 1.00 0.00 O ATOM 130 CB ASP A 9 -6.611 8.616 5.028 1.00 0.00 C ATOM 131 CG ASP A 9 -5.891 9.915 5.397 1.00 0.00 C ATOM 132 OD1 ASP A 9 -5.057 10.349 4.620 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.186 10.454 6.451 1.00 0.00 O ATOM 0 HA ASP A 9 -6.575 9.379 2.976 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.642 8.647 5.381 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.131 7.770 5.520 1.00 0.00 H new ATOM 138 N THR A 10 -4.305 7.754 3.961 1.00 0.00 N ATOM 139 CA THR A 10 -2.915 7.225 3.741 1.00 0.00 C ATOM 140 C THR A 10 -2.934 5.969 2.891 1.00 0.00 C ATOM 141 O THR A 10 -2.841 4.866 3.389 1.00 0.00 O ATOM 142 CB THR A 10 -2.310 6.883 5.103 1.00 0.00 C ATOM 143 OG1 THR A 10 -2.215 8.069 5.885 1.00 0.00 O ATOM 144 CG2 THR A 10 -0.920 6.275 4.905 1.00 0.00 C ATOM 0 H THR A 10 -4.440 8.139 4.896 1.00 0.00 H new ATOM 0 HA THR A 10 -2.328 7.984 3.224 1.00 0.00 H new ATOM 0 HB THR A 10 -2.944 6.162 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.829 7.854 6.760 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.488 6.031 5.876 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.002 5.368 4.306 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.279 6.992 4.392 1.00 0.00 H new ATOM 152 N PHE A 11 -3.101 6.131 1.610 1.00 0.00 N ATOM 153 CA PHE A 11 -3.181 4.952 0.710 1.00 0.00 C ATOM 154 C PHE A 11 -4.436 4.187 1.051 1.00 0.00 C ATOM 155 O PHE A 11 -4.720 3.151 0.488 1.00 0.00 O ATOM 156 CB PHE A 11 -2.025 4.008 0.944 1.00 0.00 C ATOM 157 CG PHE A 11 -0.710 4.735 0.800 1.00 0.00 C ATOM 158 CD1 PHE A 11 -0.323 5.243 -0.446 1.00 0.00 C ATOM 159 CD2 PHE A 11 0.125 4.898 1.912 1.00 0.00 C ATOM 160 CE1 PHE A 11 0.899 5.913 -0.580 1.00 0.00 C ATOM 161 CE2 PHE A 11 1.347 5.568 1.778 1.00 0.00 C ATOM 162 CZ PHE A 11 1.734 6.076 0.532 1.00 0.00 C ATOM 0 H PHE A 11 -3.186 7.035 1.146 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.168 5.305 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.099 3.573 1.941 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.071 3.184 0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.967 5.118 -1.304 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.174 4.507 2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.198 6.304 -1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.991 5.693 2.636 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.676 6.593 0.429 1.00 0.00 H new ATOM 172 N LEU A 12 -5.198 4.692 1.963 1.00 0.00 N ATOM 173 CA LEU A 12 -6.418 4.025 2.334 1.00 0.00 C ATOM 174 C LEU A 12 -7.340 4.166 1.125 1.00 0.00 C ATOM 175 O LEU A 12 -8.338 3.487 0.992 1.00 0.00 O ATOM 176 CB LEU A 12 -6.924 4.736 3.596 1.00 0.00 C ATOM 177 CG LEU A 12 -7.227 3.702 4.682 1.00 0.00 C ATOM 178 CD1 LEU A 12 -5.983 2.845 4.920 1.00 0.00 C ATOM 179 CD2 LEU A 12 -7.606 4.419 5.979 1.00 0.00 C ATOM 0 H LEU A 12 -5.007 5.558 2.467 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.329 2.965 2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.175 5.443 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.821 5.311 3.367 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.055 3.069 4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.193 2.106 5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.710 2.336 3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.158 3.482 5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.822 3.682 6.752 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.778 5.051 6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.489 5.036 5.809 1.00 0.00 H new ATOM 191 N ASP A 13 -6.975 5.042 0.204 1.00 0.00 N ATOM 192 CA ASP A 13 -7.801 5.226 -1.028 1.00 0.00 C ATOM 193 C ASP A 13 -7.844 3.916 -1.815 1.00 0.00 C ATOM 194 O ASP A 13 -8.890 3.325 -1.997 1.00 0.00 O ATOM 195 CB ASP A 13 -7.173 6.319 -1.896 1.00 0.00 C ATOM 196 CG ASP A 13 -8.277 7.108 -2.602 1.00 0.00 C ATOM 197 OD1 ASP A 13 -8.745 6.646 -3.630 1.00 0.00 O ATOM 198 OD2 ASP A 13 -8.636 8.162 -2.103 1.00 0.00 O ATOM 0 H ASP A 13 -6.144 5.631 0.260 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.814 5.514 -0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.572 6.987 -1.279 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.503 5.874 -2.631 1.00 0.00 H new ATOM 203 N ASN A 14 -6.716 3.450 -2.276 1.00 0.00 N ATOM 204 CA ASN A 14 -6.697 2.173 -3.040 1.00 0.00 C ATOM 205 C ASN A 14 -6.805 1.009 -2.056 1.00 0.00 C ATOM 206 O ASN A 14 -7.608 0.112 -2.223 1.00 0.00 O ATOM 207 CB ASN A 14 -5.384 2.063 -3.820 1.00 0.00 C ATOM 208 CG ASN A 14 -5.680 2.014 -5.320 1.00 0.00 C ATOM 209 OD1 ASN A 14 -6.287 2.917 -5.861 1.00 0.00 O ATOM 210 ND2 ASN A 14 -5.275 0.990 -6.021 1.00 0.00 N ATOM 0 H ASN A 14 -5.808 3.899 -2.156 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.533 2.147 -3.739 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.742 2.915 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.843 1.167 -3.516 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.468 0.949 -7.022 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.765 0.231 -5.568 1.00 0.00 H new ATOM 217 N MET A 15 -6.004 1.029 -1.025 1.00 0.00 N ATOM 218 CA MET A 15 -6.046 -0.060 -0.007 1.00 0.00 C ATOM 219 C MET A 15 -6.256 -1.414 -0.689 1.00 0.00 C ATOM 220 O MET A 15 -7.173 -2.145 -0.369 1.00 0.00 O ATOM 221 CB MET A 15 -7.196 0.203 0.967 1.00 0.00 C ATOM 222 CG MET A 15 -6.828 -0.341 2.348 1.00 0.00 C ATOM 223 SD MET A 15 -8.287 -1.093 3.109 1.00 0.00 S ATOM 224 CE MET A 15 -7.409 -2.068 4.353 1.00 0.00 C ATOM 0 H MET A 15 -5.316 1.760 -0.843 1.00 0.00 H new ATOM 0 HA MET A 15 -5.100 -0.079 0.533 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.398 1.272 1.028 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.108 -0.274 0.607 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.030 -1.078 2.259 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.450 0.464 2.979 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.128 -2.626 4.952 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.731 -2.764 3.858 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.837 -1.403 5.000 1.00 0.00 H new ATOM 234 N ARG A 16 -5.412 -1.758 -1.620 1.00 0.00 N ATOM 235 CA ARG A 16 -5.565 -3.068 -2.312 1.00 0.00 C ATOM 236 C ARG A 16 -4.522 -4.045 -1.767 1.00 0.00 C ATOM 237 O ARG A 16 -3.745 -4.617 -2.506 1.00 0.00 O ATOM 238 CB ARG A 16 -5.353 -2.879 -3.817 1.00 0.00 C ATOM 239 CG ARG A 16 -6.704 -2.914 -4.534 1.00 0.00 C ATOM 240 CD ARG A 16 -6.486 -2.766 -6.041 1.00 0.00 C ATOM 241 NE ARG A 16 -7.792 -2.504 -6.711 1.00 0.00 N ATOM 242 CZ ARG A 16 -8.148 -1.279 -6.991 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.263 -0.424 -7.426 1.00 0.00 N ATOM 244 NH2 ARG A 16 -9.391 -0.912 -6.838 1.00 0.00 N ATOM 0 H ARG A 16 -4.624 -1.190 -1.932 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.566 -3.463 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.853 -1.929 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.704 -3.664 -4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.217 -3.852 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.343 -2.111 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.793 -1.948 -6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.034 -3.672 -6.444 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.407 -3.281 -6.951 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.292 -0.712 -7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.542 0.532 -7.644 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.083 -1.581 -6.500 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.671 0.044 -7.056 1.00 0.00 H new ATOM 258 N VAL A 17 -4.494 -4.238 -0.475 1.00 0.00 N ATOM 259 CA VAL A 17 -3.496 -5.171 0.118 1.00 0.00 C ATOM 260 C VAL A 17 -2.122 -4.496 0.125 1.00 0.00 C ATOM 261 O VAL A 17 -1.164 -5.004 -0.427 1.00 0.00 O ATOM 262 CB VAL A 17 -3.436 -6.451 -0.719 1.00 0.00 C ATOM 263 CG1 VAL A 17 -2.834 -7.582 0.115 1.00 0.00 C ATOM 264 CG2 VAL A 17 -4.851 -6.838 -1.154 1.00 0.00 C ATOM 0 H VAL A 17 -5.120 -3.789 0.194 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.785 -5.422 1.139 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.815 -6.281 -1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.792 -8.492 -0.483 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.827 -7.307 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.453 -7.754 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.812 -7.749 -1.750 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.469 -7.008 -0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.282 -6.033 -1.750 1.00 0.00 H new ATOM 274 N GLY A 18 -2.024 -3.349 0.739 1.00 0.00 N ATOM 275 CA GLY A 18 -0.720 -2.627 0.779 1.00 0.00 C ATOM 276 C GLY A 18 0.393 -3.562 1.269 1.00 0.00 C ATOM 277 O GLY A 18 0.979 -4.285 0.489 1.00 0.00 O ATOM 0 H GLY A 18 -2.793 -2.879 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.476 -2.249 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.795 -1.763 1.439 1.00 0.00 H new