USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 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 91:sc= 0.0902 USER MOD Single : A 14 ASN : amide:sc= -0.407 K(o=-0.41,f=-1.2) USER MOD Single : A 15 MET CE :methyl -163:sc= -0.295 (180deg=-0.79) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -7.746 7.536 3.564 1.00 0.00 N ATOM 127 CA ASP A 9 -6.457 8.112 4.020 1.00 0.00 C ATOM 128 C ASP A 9 -5.256 7.589 3.230 1.00 0.00 C ATOM 129 O ASP A 9 -5.366 7.310 2.046 1.00 0.00 O ATOM 130 CB ASP A 9 -6.284 7.775 5.503 1.00 0.00 C ATOM 131 CG ASP A 9 -5.723 8.990 6.246 1.00 0.00 C ATOM 132 OD1 ASP A 9 -6.512 9.835 6.635 1.00 0.00 O ATOM 133 OD2 ASP A 9 -4.517 9.054 6.414 1.00 0.00 O ATOM 0 HA ASP A 9 -6.490 9.189 3.856 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.242 7.484 5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.612 6.925 5.617 1.00 0.00 H new ATOM 138 N THR A 10 -4.122 7.507 3.896 1.00 0.00 N ATOM 139 CA THR A 10 -2.813 7.087 3.273 1.00 0.00 C ATOM 140 C THR A 10 -3.083 6.085 2.173 1.00 0.00 C ATOM 141 O THR A 10 -2.957 4.888 2.345 1.00 0.00 O ATOM 142 CB THR A 10 -1.947 6.422 4.348 1.00 0.00 C ATOM 143 OG1 THR A 10 -2.165 7.067 5.595 1.00 0.00 O ATOM 144 CG2 THR A 10 -0.472 6.537 3.960 1.00 0.00 C ATOM 0 H THR A 10 -4.047 7.724 4.890 1.00 0.00 H new ATOM 0 HA THR A 10 -2.302 7.957 2.861 1.00 0.00 H new ATOM 0 HB THR A 10 -2.216 5.369 4.433 1.00 0.00 H new ATOM 0 HG1 THR A 10 -2.891 6.615 6.074 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.143 6.064 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.308 6.040 3.004 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.199 7.589 3.874 1.00 0.00 H new ATOM 152 N PHE A 11 -3.549 6.575 1.058 1.00 0.00 N ATOM 153 CA PHE A 11 -3.945 5.680 -0.049 1.00 0.00 C ATOM 154 C PHE A 11 -4.816 4.586 0.540 1.00 0.00 C ATOM 155 O PHE A 11 -5.064 3.569 -0.077 1.00 0.00 O ATOM 156 CB PHE A 11 -2.750 5.049 -0.724 1.00 0.00 C ATOM 157 CG PHE A 11 -1.503 5.853 -0.446 1.00 0.00 C ATOM 158 CD1 PHE A 11 -1.379 7.149 -0.958 1.00 0.00 C ATOM 159 CD2 PHE A 11 -0.472 5.303 0.326 1.00 0.00 C ATOM 160 CE1 PHE A 11 -0.224 7.897 -0.699 1.00 0.00 C ATOM 161 CE2 PHE A 11 0.683 6.051 0.584 1.00 0.00 C ATOM 162 CZ PHE A 11 0.807 7.348 0.072 1.00 0.00 C ATOM 0 H PHE A 11 -3.671 7.570 0.871 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.475 6.262 -0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.619 4.028 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.920 4.990 -1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.174 7.573 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.568 4.303 0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.129 8.898 -1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.479 5.627 1.178 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.698 7.925 0.272 1.00 0.00 H new ATOM 172 N LEU A 12 -5.327 4.816 1.718 1.00 0.00 N ATOM 173 CA LEU A 12 -6.218 3.855 2.340 1.00 0.00 C ATOM 174 C LEU A 12 -7.349 3.707 1.340 1.00 0.00 C ATOM 175 O LEU A 12 -8.032 2.706 1.275 1.00 0.00 O ATOM 176 CB LEU A 12 -6.672 4.454 3.684 1.00 0.00 C ATOM 177 CG LEU A 12 -6.780 3.358 4.751 1.00 0.00 C ATOM 178 CD1 LEU A 12 -7.172 3.992 6.088 1.00 0.00 C ATOM 179 CD2 LEU A 12 -7.842 2.330 4.353 1.00 0.00 C ATOM 0 H LEU A 12 -5.148 5.654 2.271 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.783 2.880 2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.963 5.216 4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.636 4.947 3.562 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.816 2.857 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.250 3.216 6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.413 4.716 6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.133 4.496 5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.907 1.558 5.120 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.808 2.825 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.568 1.874 3.402 1.00 0.00 H new ATOM 191 N ASP A 13 -7.517 4.719 0.514 1.00 0.00 N ATOM 192 CA ASP A 13 -8.582 4.649 -0.535 1.00 0.00 C ATOM 193 C ASP A 13 -8.423 3.371 -1.364 1.00 0.00 C ATOM 194 O ASP A 13 -9.294 2.523 -1.381 1.00 0.00 O ATOM 195 CB ASP A 13 -8.465 5.867 -1.455 1.00 0.00 C ATOM 196 CG ASP A 13 -9.664 5.908 -2.406 1.00 0.00 C ATOM 197 OD1 ASP A 13 -9.616 5.227 -3.417 1.00 0.00 O ATOM 198 OD2 ASP A 13 -10.607 6.622 -2.107 1.00 0.00 O ATOM 0 H ASP A 13 -6.968 5.579 0.523 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.559 4.640 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.426 6.781 -0.862 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.537 5.817 -2.025 1.00 0.00 H new ATOM 203 N ASN A 14 -7.328 3.224 -2.062 1.00 0.00 N ATOM 204 CA ASN A 14 -7.140 2.003 -2.897 1.00 0.00 C ATOM 205 C ASN A 14 -5.982 1.164 -2.356 1.00 0.00 C ATOM 206 O ASN A 14 -5.229 0.575 -3.106 1.00 0.00 O ATOM 207 CB ASN A 14 -6.835 2.414 -4.340 1.00 0.00 C ATOM 208 CG ASN A 14 -8.107 2.948 -4.997 1.00 0.00 C ATOM 209 OD1 ASN A 14 -8.203 4.121 -5.301 1.00 0.00 O ATOM 210 ND2 ASN A 14 -9.097 2.132 -5.231 1.00 0.00 N ATOM 0 H ASN A 14 -6.559 3.894 -2.090 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.054 1.410 -2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.057 3.177 -4.355 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.455 1.560 -4.900 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.951 2.478 -5.669 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.018 1.148 -4.976 1.00 0.00 H new ATOM 217 N MET A 15 -5.829 1.101 -1.063 1.00 0.00 N ATOM 218 CA MET A 15 -4.713 0.289 -0.490 1.00 0.00 C ATOM 219 C MET A 15 -5.207 -1.126 -0.180 1.00 0.00 C ATOM 220 O MET A 15 -5.079 -1.607 0.929 1.00 0.00 O ATOM 221 CB MET A 15 -4.205 0.934 0.799 1.00 0.00 C ATOM 222 CG MET A 15 -2.737 1.326 0.624 1.00 0.00 C ATOM 223 SD MET A 15 -1.894 1.261 2.224 1.00 0.00 S ATOM 224 CE MET A 15 -0.232 0.937 1.586 1.00 0.00 C ATOM 0 H MET A 15 -6.422 1.572 -0.380 1.00 0.00 H new ATOM 0 HA MET A 15 -3.903 0.244 -1.218 1.00 0.00 H new ATOM 0 HB2 MET A 15 -4.802 1.814 1.039 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.311 0.240 1.633 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.252 0.651 -0.081 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.666 2.330 0.205 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.400 0.562 2.391 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.286 0.193 0.791 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.192 1.860 1.191 1.00 0.00 H new ATOM 234 N ARG A 16 -5.767 -1.800 -1.145 1.00 0.00 N ATOM 235 CA ARG A 16 -6.261 -3.184 -0.894 1.00 0.00 C ATOM 236 C ARG A 16 -5.075 -4.111 -0.631 1.00 0.00 C ATOM 237 O ARG A 16 -5.219 -5.180 -0.070 1.00 0.00 O ATOM 238 CB ARG A 16 -7.036 -3.682 -2.116 1.00 0.00 C ATOM 239 CG ARG A 16 -8.490 -3.956 -1.724 1.00 0.00 C ATOM 240 CD ARG A 16 -9.352 -4.023 -2.986 1.00 0.00 C ATOM 241 NE ARG A 16 -9.807 -5.425 -3.203 1.00 0.00 N ATOM 242 CZ ARG A 16 -9.084 -6.242 -3.920 1.00 0.00 C ATOM 243 NH1 ARG A 16 -8.222 -7.030 -3.338 1.00 0.00 N ATOM 244 NH2 ARG A 16 -9.220 -6.268 -5.216 1.00 0.00 N ATOM 0 H ARG A 16 -5.904 -1.454 -2.095 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.918 -3.180 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.997 -2.938 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.576 -4.590 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.559 -4.894 -1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.854 -3.170 -1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.213 -3.361 -2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.781 -3.677 -3.848 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.683 -5.746 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.114 -7.007 -2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.657 -7.669 -3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.892 -5.650 -5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.655 -6.907 -5.775 1.00 0.00 H new ATOM 258 N VAL A 17 -3.906 -3.708 -1.032 1.00 0.00 N ATOM 259 CA VAL A 17 -2.702 -4.562 -0.812 1.00 0.00 C ATOM 260 C VAL A 17 -1.750 -3.867 0.167 1.00 0.00 C ATOM 261 O VAL A 17 -0.568 -4.146 0.202 1.00 0.00 O ATOM 262 CB VAL A 17 -1.991 -4.789 -2.149 1.00 0.00 C ATOM 263 CG1 VAL A 17 -1.287 -3.504 -2.590 1.00 0.00 C ATOM 264 CG2 VAL A 17 -0.958 -5.909 -1.993 1.00 0.00 C ATOM 0 H VAL A 17 -3.728 -2.822 -1.505 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.007 -5.522 -0.395 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.726 -5.071 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.783 -3.673 -3.542 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.022 -2.707 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.553 -3.215 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.451 -6.072 -2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.227 -5.627 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.460 -6.827 -1.688 1.00 0.00 H new ATOM 274 N GLY A 18 -2.250 -2.954 0.954 1.00 0.00 N ATOM 275 CA GLY A 18 -1.368 -2.231 1.915 1.00 0.00 C ATOM 276 C GLY A 18 -1.303 -2.962 3.264 1.00 0.00 C ATOM 277 O GLY A 18 -0.229 -3.180 3.789 1.00 0.00 O ATOM 0 H GLY A 18 -3.231 -2.677 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.365 -2.143 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.741 -1.218 2.065 1.00 0.00 H new