USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 76:sc= 0.546 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.587 4.246 6.267 1.00 25.00 N ATOM 130 CA CYS A 9 7.834 3.567 5.900 1.00 25.00 C ATOM 131 C CYS A 9 7.828 2.131 6.424 1.00 25.00 C ATOM 132 O CYS A 9 6.761 1.560 6.611 1.00 25.00 O ATOM 133 CB CYS A 9 9.042 4.362 6.394 1.00 25.00 C ATOM 134 SG CYS A 9 10.381 4.446 5.151 1.00 25.00 S ATOM 0 HA CYS A 9 7.910 3.515 4.814 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.727 5.373 6.652 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.426 3.905 7.306 1.00 25.00 H new ATOM 0 HG CYS A 9 11.374 5.135 5.629 1.00 25.00 H new ATOM 139 N GLY A 10 8.999 1.529 6.608 1.00 25.00 N ATOM 140 CA GLY A 10 9.086 0.129 7.019 1.00 25.00 C ATOM 141 C GLY A 10 8.134 -0.261 8.140 1.00 25.00 C ATOM 142 O GLY A 10 8.007 0.449 9.134 1.00 25.00 O ATOM 0 H GLY A 10 9.901 1.987 6.479 1.00 25.00 H new ATOM 0 HA2 GLY A 10 8.886 -0.503 6.154 1.00 25.00 H new ATOM 0 HA3 GLY A 10 10.107 -0.080 7.338 1.00 25.00 H new ATOM 146 N GLY A 11 7.424 -1.368 7.950 1.00 25.00 N ATOM 147 CA GLY A 11 6.438 -1.829 8.919 1.00 25.00 C ATOM 148 C GLY A 11 5.109 -1.098 8.825 1.00 25.00 C ATOM 149 O GLY A 11 4.086 -1.711 8.587 1.00 25.00 O ATOM 0 H GLY A 11 7.515 -1.965 7.128 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.268 -2.896 8.773 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.842 -1.705 9.924 1.00 25.00 H new ATOM 153 N GLU A 12 5.128 0.218 8.970 1.00 25.00 N ATOM 154 CA GLU A 12 3.904 1.035 8.942 1.00 25.00 C ATOM 155 C GLU A 12 3.212 1.005 7.585 1.00 25.00 C ATOM 156 O GLU A 12 1.992 0.983 7.484 1.00 25.00 O ATOM 157 CB GLU A 12 4.261 2.480 9.273 1.00 25.00 C ATOM 158 CG GLU A 12 4.910 2.657 10.639 1.00 25.00 C ATOM 159 CD GLU A 12 5.346 4.065 10.888 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.740 4.796 10.020 1.00 25.00 O ATOM 161 OE2 GLU A 12 5.268 4.418 12.131 1.00 25.00 O ATOM 0 H GLU A 12 5.983 0.756 9.110 1.00 25.00 H new ATOM 0 HA GLU A 12 3.217 0.616 9.677 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.937 2.861 8.508 1.00 25.00 H new ATOM 0 HB3 GLU A 12 3.356 3.087 9.230 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.205 2.356 11.414 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.772 1.994 10.717 1.00 25.00 H new ATOM 168 N LEU A 13 4.002 1.013 6.525 1.00 25.00 N ATOM 169 CA LEU A 13 3.470 0.979 5.174 1.00 25.00 C ATOM 170 C LEU A 13 2.833 -0.376 4.919 1.00 25.00 C ATOM 171 O LEU A 13 1.820 -0.484 4.265 1.00 25.00 O ATOM 172 CB LEU A 13 4.613 1.198 4.184 1.00 25.00 C ATOM 173 CG LEU A 13 4.278 1.179 2.692 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.106 2.083 2.341 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.532 1.624 1.951 1.00 25.00 C ATOM 0 H LEU A 13 5.020 1.043 6.575 1.00 25.00 H new ATOM 0 HA LEU A 13 2.721 1.761 5.051 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.073 2.159 4.412 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.367 0.432 4.368 1.00 25.00 H new ATOM 0 HG LEU A 13 3.974 0.173 2.403 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.913 2.030 1.269 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.220 1.758 2.886 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.344 3.111 2.616 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.339 1.626 0.878 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.807 2.629 2.272 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.348 0.936 2.172 1.00 25.00 H new ATOM 187 N VAL A 14 3.453 -1.410 5.459 1.00 25.00 N ATOM 188 CA VAL A 14 2.980 -2.785 5.297 1.00 25.00 C ATOM 189 C VAL A 14 1.678 -2.982 6.077 1.00 25.00 C ATOM 190 O VAL A 14 0.753 -3.609 5.583 1.00 25.00 O ATOM 191 CB VAL A 14 4.074 -3.799 5.768 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.561 -5.238 5.684 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.339 -3.644 4.891 1.00 25.00 C ATOM 0 H VAL A 14 4.299 -1.327 6.023 1.00 25.00 H new ATOM 0 HA VAL A 14 2.783 -2.972 4.241 1.00 25.00 H new ATOM 0 HB VAL A 14 4.319 -3.583 6.808 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.341 -5.922 6.017 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.684 -5.349 6.322 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.292 -5.469 4.653 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.100 -4.352 5.221 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.086 -3.843 3.849 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.724 -2.628 4.984 1.00 25.00 H new ATOM 203 N ASP A 15 1.598 -2.372 7.252 1.00 25.00 N ATOM 204 CA ASP A 15 0.372 -2.369 8.062 1.00 25.00 C ATOM 205 C ASP A 15 -0.764 -1.737 7.257 1.00 25.00 C ATOM 206 O ASP A 15 -1.847 -2.304 7.119 1.00 25.00 O ATOM 207 CB ASP A 15 0.641 -1.570 9.347 1.00 25.00 C ATOM 208 CG ASP A 15 -0.555 -1.513 10.264 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.232 -2.537 10.445 1.00 25.00 O ATOM 210 OD2 ASP A 15 -0.774 -0.434 10.872 1.00 25.00 O ATOM 0 H ASP A 15 2.375 -1.865 7.676 1.00 25.00 H new ATOM 0 HA ASP A 15 0.081 -3.386 8.326 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.479 -2.019 9.879 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.938 -0.555 9.082 1.00 25.00 H new ATOM 215 N THR A 16 -0.480 -0.599 6.640 1.00 25.00 N ATOM 216 CA THR A 16 -1.468 0.072 5.801 1.00 25.00 C ATOM 217 C THR A 16 -1.825 -0.752 4.564 1.00 25.00 C ATOM 218 O THR A 16 -2.982 -0.807 4.172 1.00 25.00 O ATOM 219 CB THR A 16 -0.960 1.451 5.361 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.547 2.180 6.521 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.053 2.257 4.660 1.00 25.00 C ATOM 0 H THR A 16 0.419 -0.122 6.702 1.00 25.00 H new ATOM 0 HA THR A 16 -2.367 0.188 6.406 1.00 25.00 H new ATOM 0 HB THR A 16 -0.135 1.301 4.665 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.315 1.835 6.834 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.656 3.228 4.363 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.392 1.718 3.776 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.892 2.401 5.341 1.00 25.00 H new ATOM 229 N LEU A 17 -0.853 -1.420 3.953 1.00 25.00 N ATOM 230 CA LEU A 17 -1.134 -2.258 2.783 1.00 25.00 C ATOM 231 C LEU A 17 -2.092 -3.380 3.180 1.00 25.00 C ATOM 232 O LEU A 17 -3.014 -3.695 2.441 1.00 25.00 O ATOM 233 CB LEU A 17 0.166 -2.843 2.212 1.00 25.00 C ATOM 234 CG LEU A 17 0.949 -1.909 1.274 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.428 -2.293 1.236 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.377 -1.958 -0.151 1.00 25.00 C ATOM 0 H LEU A 17 0.126 -1.402 4.240 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.597 -1.645 2.010 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.814 -3.124 3.042 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.074 -3.758 1.670 1.00 25.00 H new ATOM 0 HG LEU A 17 0.851 -0.896 1.664 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.962 -1.619 0.566 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.849 -2.218 2.238 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.529 -3.317 0.876 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.948 -1.289 -0.795 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.444 -2.976 -0.535 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.667 -1.644 -0.135 1.00 25.00 H new ATOM 248 N GLN A 18 -1.902 -3.958 4.355 1.00 25.00 N ATOM 249 CA GLN A 18 -2.801 -4.999 4.842 1.00 25.00 C ATOM 250 C GLN A 18 -4.187 -4.432 5.140 1.00 25.00 C ATOM 251 O GLN A 18 -5.183 -5.083 4.885 1.00 25.00 O ATOM 252 CB GLN A 18 -2.227 -5.665 6.094 1.00 25.00 C ATOM 253 CG GLN A 18 -0.999 -6.521 5.792 1.00 25.00 C ATOM 254 CD GLN A 18 -0.406 -7.156 7.028 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.976 -7.118 8.098 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.740 -7.773 6.869 1.00 25.00 N ATOM 0 H GLN A 18 -1.137 -3.727 4.989 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.898 -5.749 4.057 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -1.961 -4.897 6.820 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.995 -6.287 6.555 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.273 -7.303 5.084 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.242 -5.904 5.308 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.191 -7.784 5.954 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.181 -8.242 7.660 1.00 25.00 H new ATOM 265 N PHE A 19 -4.256 -3.207 5.627 1.00 25.00 N ATOM 266 CA PHE A 19 -5.547 -2.556 5.867 1.00 25.00 C ATOM 267 C PHE A 19 -6.308 -2.284 4.560 1.00 25.00 C ATOM 268 O PHE A 19 -7.487 -2.591 4.446 1.00 25.00 O ATOM 269 CB PHE A 19 -5.317 -1.242 6.624 1.00 25.00 C ATOM 270 CG PHE A 19 -6.591 -0.477 6.918 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.347 -0.771 8.064 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.038 0.533 6.044 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.545 -0.071 8.334 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.236 1.237 6.296 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.987 0.936 7.445 1.00 25.00 C ATOM 0 H PHE A 19 -3.443 -2.639 5.866 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.160 -3.231 6.463 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.809 -1.459 7.564 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.650 -0.608 6.040 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.010 -1.539 8.745 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.455 0.773 5.167 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.121 -0.305 9.217 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.572 2.001 5.611 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.901 1.473 7.649 1.00 25.00 H new ATOM 285 N VAL A 20 -5.643 -1.655 3.600 1.00 25.00 N ATOM 286 CA VAL A 20 -6.284 -1.239 2.348 1.00 25.00 C ATOM 287 C VAL A 20 -6.622 -2.428 1.446 1.00 25.00 C ATOM 288 O VAL A 20 -7.699 -2.469 0.843 1.00 25.00 O ATOM 289 CB VAL A 20 -5.370 -0.224 1.574 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.987 0.179 0.223 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.169 1.036 2.416 1.00 25.00 C ATOM 0 H VAL A 20 -4.653 -1.418 3.660 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.222 -0.753 2.617 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.416 -0.717 1.388 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.326 0.882 -0.284 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.117 -0.708 -0.397 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.956 0.649 0.391 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.534 1.738 1.875 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.136 1.499 2.614 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.694 0.771 3.360 1.00 25.00 H new ATOM 301 N CYS A 21 -5.713 -3.382 1.330 1.00 25.00 N ATOM 302 CA CYS A 21 -5.925 -4.519 0.442 1.00 25.00 C ATOM 303 C CYS A 21 -6.690 -5.646 1.127 1.00 25.00 C ATOM 304 O CYS A 21 -7.303 -6.499 0.470 1.00 25.00 O ATOM 305 CB CYS A 21 -4.587 -5.032 -0.056 1.00 25.00 C ATOM 306 SG CYS A 21 -3.569 -3.718 -0.807 1.00 25.00 S ATOM 0 H CYS A 21 -4.827 -3.395 1.834 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.530 -4.177 -0.398 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.041 -5.479 0.775 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.754 -5.821 -0.789 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.440 -4.221 -1.210 1.00 25.00 H new ATOM 311 N GLY A 22 -6.649 -5.667 2.448 1.00 25.00 N ATOM 312 CA GLY A 22 -7.336 -6.701 3.195 1.00 25.00 C ATOM 313 C GLY A 22 -6.802 -8.083 2.891 1.00 25.00 C ATOM 314 O GLY A 22 -5.637 -8.274 2.539 1.00 25.00 O ATOM 0 H GLY A 22 -6.151 -4.985 3.020 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.236 -6.502 4.262 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.401 -6.667 2.963 1.00 25.00 H new ATOM 318 N ASP A 23 -7.704 -9.047 2.986 1.00 25.00 N ATOM 319 CA ASP A 23 -7.412 -10.466 2.748 1.00 25.00 C ATOM 320 C ASP A 23 -6.999 -10.762 1.294 1.00 25.00 C ATOM 321 O ASP A 23 -6.598 -11.870 0.969 1.00 25.00 O ATOM 322 CB ASP A 23 -8.684 -11.238 3.107 1.00 25.00 C ATOM 323 CG ASP A 23 -8.512 -12.743 3.042 1.00 25.00 C ATOM 324 OD1 ASP A 23 -7.616 -13.282 3.718 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.366 -13.398 2.380 1.00 25.00 O ATOM 0 H ASP A 23 -8.677 -8.871 3.234 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.561 -10.767 3.359 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.998 -10.959 4.113 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.484 -10.941 2.429 1.00 25.00 H new ATOM 330 N ARG A 24 -7.072 -9.774 0.408 1.00 25.00 N ATOM 331 CA ARG A 24 -6.697 -9.991 -0.996 1.00 25.00 C ATOM 332 C ARG A 24 -5.192 -10.003 -1.176 1.00 25.00 C ATOM 333 O ARG A 24 -4.691 -10.568 -2.130 1.00 25.00 O ATOM 334 CB ARG A 24 -7.344 -8.940 -1.918 1.00 25.00 C ATOM 335 CG ARG A 24 -8.882 -8.735 -1.724 1.00 25.00 C ATOM 336 CD ARG A 24 -9.755 -9.873 -2.320 1.00 25.00 C ATOM 337 NE ARG A 24 -9.367 -11.213 -1.838 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.741 -11.771 -0.690 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.574 -11.203 0.145 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.248 -12.931 -0.368 1.00 25.00 N ATOM 0 H ARG A 24 -7.382 -8.827 0.626 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.076 -10.972 -1.281 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.844 -7.985 -1.759 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.160 -9.227 -2.953 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.094 -8.649 -0.658 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.172 -7.790 -2.184 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -10.800 -9.691 -2.068 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.680 -9.849 -3.407 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.755 -11.762 -2.441 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.969 -10.288 -0.072 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.828 -11.675 1.013 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.588 -13.395 -0.991 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.522 -13.376 0.508 1.00 25.00 H new