USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0129) USER MOD Single : A 16 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.17) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.309 X(o=0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.868 3.215 -0.725 1.00 0.00 N ATOM 138 CA ASP A 12 2.045 2.986 0.456 1.00 0.00 C ATOM 139 C ASP A 12 0.681 3.636 0.325 1.00 0.00 C ATOM 140 O ASP A 12 -0.307 3.045 0.693 1.00 0.00 O ATOM 141 CB ASP A 12 2.756 3.441 1.731 1.00 0.00 C ATOM 142 CG ASP A 12 1.849 3.456 2.962 1.00 0.00 C ATOM 143 OD1 ASP A 12 1.564 2.382 3.533 1.00 0.00 O ATOM 144 OD2 ASP A 12 1.441 4.560 3.393 1.00 0.00 O ATOM 0 HA ASP A 12 1.886 1.910 0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.602 2.781 1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.160 4.441 1.575 1.00 0.00 H new ATOM 149 N LYS A 13 0.612 4.828 -0.252 1.00 0.00 N ATOM 150 CA LYS A 13 -0.681 5.478 -0.439 1.00 0.00 C ATOM 151 C LYS A 13 -1.533 4.676 -1.407 1.00 0.00 C ATOM 152 O LYS A 13 -2.734 4.500 -1.197 1.00 0.00 O ATOM 153 CB LYS A 13 -0.563 6.934 -0.921 1.00 0.00 C ATOM 154 CG LYS A 13 -1.930 7.602 -1.142 1.00 0.00 C ATOM 155 CD LYS A 13 -2.733 7.673 0.157 1.00 0.00 C ATOM 156 CE LYS A 13 -4.138 8.209 -0.068 1.00 0.00 C ATOM 157 NZ LYS A 13 -4.143 9.601 -0.537 1.00 0.00 N ATOM 0 H LYS A 13 1.415 5.356 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.159 5.510 0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.003 7.509 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.003 6.959 -1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.786 8.607 -1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.493 7.043 -1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.791 6.679 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.212 8.311 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.650 7.582 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.702 8.141 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.124 9.939 -0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.620 10.196 0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.688 9.654 -1.471 1.00 0.00 H new ATOM 171 N LEU A 14 -0.909 4.171 -2.452 1.00 0.00 N ATOM 172 CA LEU A 14 -1.616 3.336 -3.406 1.00 0.00 C ATOM 173 C LEU A 14 -2.039 2.038 -2.744 1.00 0.00 C ATOM 174 O LEU A 14 -3.131 1.538 -2.998 1.00 0.00 O ATOM 175 CB LEU A 14 -0.805 3.066 -4.697 1.00 0.00 C ATOM 176 CG LEU A 14 -0.681 4.223 -5.722 1.00 0.00 C ATOM 177 CD1 LEU A 14 -2.051 4.738 -6.145 1.00 0.00 C ATOM 178 CD2 LEU A 14 0.190 5.358 -5.210 1.00 0.00 C ATOM 0 H LEU A 14 0.078 4.321 -2.663 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.503 3.887 -3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.202 2.767 -4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.256 2.214 -5.205 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.186 3.810 -6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.929 5.548 -6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.618 3.928 -6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.587 5.106 -5.270 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.245 6.143 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.242 5.764 -4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.192 4.983 -5.003 1.00 0.00 H new ATOM 190 N TRP A 15 -1.180 1.533 -1.866 1.00 0.00 N ATOM 191 CA TRP A 15 -1.425 0.328 -1.085 1.00 0.00 C ATOM 192 C TRP A 15 -2.677 0.559 -0.242 1.00 0.00 C ATOM 193 O TRP A 15 -3.643 -0.224 -0.282 1.00 0.00 O ATOM 194 CB TRP A 15 -0.226 0.097 -0.134 1.00 0.00 C ATOM 195 CG TRP A 15 -0.077 -1.252 0.508 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.969 -2.079 0.343 1.00 0.00 C ATOM 197 CD2 TRP A 15 -0.959 -1.917 1.418 1.00 0.00 C ATOM 198 NE1 TRP A 15 0.801 -3.218 1.074 1.00 0.00 N ATOM 199 CE2 TRP A 15 -0.375 -3.147 1.744 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.168 -1.599 1.973 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -0.982 -4.049 2.615 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -2.763 -2.467 2.815 1.00 0.00 C ATOM 203 CH2 TRP A 15 -2.187 -3.677 3.138 1.00 0.00 C ATOM 0 H TRP A 15 -0.274 1.960 -1.674 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.553 -0.534 -1.740 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.687 0.302 -0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.285 0.839 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.825 -1.871 -0.282 1.00 0.00 H new ATOM 0 HE1 TRP A 15 1.456 -3.999 1.111 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.643 -0.658 1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.523 -4.994 2.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -3.717 -2.207 3.249 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.698 -4.343 3.817 1.00 0.00 H new ATOM 214 N GLN A 16 -2.660 1.672 0.479 1.00 0.00 N ATOM 215 CA GLN A 16 -3.708 2.069 1.410 1.00 0.00 C ATOM 216 C GLN A 16 -5.044 2.349 0.736 1.00 0.00 C ATOM 217 O GLN A 16 -6.043 2.593 1.412 1.00 0.00 O ATOM 218 CB GLN A 16 -3.282 3.290 2.225 1.00 0.00 C ATOM 219 CG GLN A 16 -2.097 3.057 3.155 1.00 0.00 C ATOM 220 CD GLN A 16 -2.362 1.983 4.182 1.00 0.00 C ATOM 221 OE1 GLN A 16 -2.882 2.249 5.249 1.00 0.00 O ATOM 222 NE2 GLN A 16 -1.952 0.786 3.904 1.00 0.00 N ATOM 0 H GLN A 16 -1.894 2.344 0.431 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.853 1.214 2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.033 4.099 1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.131 3.627 2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.225 2.780 2.563 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.853 3.989 3.665 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.519 0.592 3.001 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.062 0.038 4.588 1.00 0.00 H new ATOM 231 N ILE A 17 -5.063 2.359 -0.575 1.00 0.00 N ATOM 232 CA ILE A 17 -6.296 2.555 -1.304 1.00 0.00 C ATOM 233 C ILE A 17 -6.611 1.278 -2.130 1.00 0.00 C ATOM 234 O ILE A 17 -7.630 1.178 -2.816 1.00 0.00 O ATOM 235 CB ILE A 17 -6.229 3.855 -2.216 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.862 5.099 -1.380 1.00 0.00 C ATOM 237 CG2 ILE A 17 -7.552 4.121 -2.938 1.00 0.00 C ATOM 238 CD1 ILE A 17 -6.864 5.460 -0.302 1.00 0.00 C ATOM 0 H ILE A 17 -4.238 2.234 -1.161 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.109 2.719 -0.597 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.455 3.668 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.892 4.932 -0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.750 5.950 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.459 5.019 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.796 3.271 -3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.345 4.262 -2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.521 6.346 0.232 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.832 5.664 -0.759 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.961 4.630 0.398 1.00 0.00 H new ATOM 250 N TYR A 18 -5.783 0.278 -1.988 1.00 0.00 N ATOM 251 CA TYR A 18 -5.915 -0.926 -2.791 1.00 0.00 C ATOM 252 C TYR A 18 -6.145 -2.200 -1.946 1.00 0.00 C ATOM 253 O TYR A 18 -6.992 -3.024 -2.279 1.00 0.00 O ATOM 254 CB TYR A 18 -4.711 -0.995 -3.761 1.00 0.00 C ATOM 255 CG TYR A 18 -3.868 -2.230 -3.784 1.00 0.00 C ATOM 256 CD1 TYR A 18 -2.920 -2.429 -2.819 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.973 -3.149 -4.808 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.089 -3.518 -2.850 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.159 -4.253 -4.848 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.214 -4.432 -3.865 1.00 0.00 C ATOM 261 OH TYR A 18 -1.394 -5.527 -3.904 1.00 0.00 O ATOM 0 H TYR A 18 -5.007 0.265 -1.326 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.825 -0.875 -3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.092 -0.838 -4.770 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.056 -0.154 -3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.824 -1.713 -2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.705 -2.997 -5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.342 -3.655 -2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.260 -4.975 -5.645 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.615 -6.074 -4.687 1.00 0.00 H new ATOM 271 N LEU A 19 -5.409 -2.352 -0.866 1.00 0.00 N ATOM 272 CA LEU A 19 -5.584 -3.501 0.044 1.00 0.00 C ATOM 273 C LEU A 19 -6.146 -3.047 1.354 1.00 0.00 C ATOM 274 O LEU A 19 -6.332 -3.828 2.293 1.00 0.00 O ATOM 275 CB LEU A 19 -4.277 -4.210 0.289 1.00 0.00 C ATOM 276 CG LEU A 19 -3.901 -5.331 -0.649 1.00 0.00 C ATOM 277 CD1 LEU A 19 -2.509 -5.793 -0.306 1.00 0.00 C ATOM 278 CD2 LEU A 19 -4.879 -6.485 -0.500 1.00 0.00 C ATOM 0 H LEU A 19 -4.677 -1.701 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.276 -4.194 -0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.481 -3.466 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.299 -4.613 1.302 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.935 -4.979 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.220 -6.604 -0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.812 -4.963 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.487 -6.147 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.599 -7.289 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.854 -6.853 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.886 -6.142 -0.738 1.00 0.00 H new ATOM 290 N ASN A 20 -6.397 -1.808 1.416 1.00 0.00 N ATOM 291 CA ASN A 20 -6.935 -1.191 2.575 1.00 0.00 C ATOM 292 C ASN A 20 -8.226 -0.521 2.199 1.00 0.00 C ATOM 293 O ASN A 20 -9.289 -1.056 2.530 1.00 0.00 O ATOM 294 CB ASN A 20 -5.926 -0.206 3.158 1.00 0.00 C ATOM 295 CG ASN A 20 -6.452 0.597 4.327 1.00 0.00 C ATOM 296 OD1 ASN A 20 -6.315 0.196 5.478 1.00 0.00 O ATOM 297 ND2 ASN A 20 -7.035 1.728 4.050 1.00 0.00 N ATOM 298 OXT ASN A 20 -8.190 0.492 1.492 1.00 0.00 O ATOM 0 H ASN A 20 -6.233 -1.163 0.643 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.139 -1.932 3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.041 -0.756 3.478 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.609 0.480 2.373 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -7.396 2.313 4.803 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.130 2.028 3.080 1.00 0.00 H new