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= 0.112 USER MOD Single : A 16 THR OG1 : rot 71:sc= 1.18 USER MOD Single : A 18 GLN : amide:sc= -0.0135 K(o=-0.013,f=-1.2) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.705 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.015 4.962 6.319 1.00 25.00 N ATOM 130 CA CYS A 9 7.174 4.081 6.223 1.00 25.00 C ATOM 131 C CYS A 9 7.346 3.347 7.551 1.00 25.00 C ATOM 132 O CYS A 9 6.433 3.335 8.366 1.00 25.00 O ATOM 133 CB CYS A 9 8.420 4.912 5.917 1.00 25.00 C ATOM 134 SG CYS A 9 9.595 4.012 4.861 1.00 25.00 S ATOM 0 HA CYS A 9 7.029 3.355 5.423 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.126 5.839 5.424 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.910 5.189 6.851 1.00 25.00 H new ATOM 0 HG CYS A 9 10.632 4.761 4.630 1.00 25.00 H new ATOM 139 N GLY A 10 8.515 2.760 7.783 1.00 25.00 N ATOM 140 CA GLY A 10 8.813 2.167 9.083 1.00 25.00 C ATOM 141 C GLY A 10 7.900 1.027 9.490 1.00 25.00 C ATOM 142 O GLY A 10 7.579 0.875 10.655 1.00 25.00 O ATOM 0 H GLY A 10 9.265 2.682 7.096 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.841 1.804 9.073 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.757 2.947 9.843 1.00 25.00 H new ATOM 146 N GLY A 11 7.439 0.248 8.522 1.00 25.00 N ATOM 147 CA GLY A 11 6.535 -0.856 8.814 1.00 25.00 C ATOM 148 C GLY A 11 5.074 -0.443 8.850 1.00 25.00 C ATOM 149 O GLY A 11 4.198 -1.250 8.550 1.00 25.00 O ATOM 0 H GLY A 11 7.673 0.358 7.535 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.667 -1.633 8.061 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.805 -1.293 9.775 1.00 25.00 H new ATOM 153 N GLU A 12 4.801 0.823 9.136 1.00 25.00 N ATOM 154 CA GLU A 12 3.423 1.323 9.143 1.00 25.00 C ATOM 155 C GLU A 12 2.842 1.213 7.738 1.00 25.00 C ATOM 156 O GLU A 12 1.659 0.959 7.557 1.00 25.00 O ATOM 157 CB GLU A 12 3.368 2.786 9.611 1.00 25.00 C ATOM 158 CG GLU A 12 3.875 3.034 11.041 1.00 25.00 C ATOM 159 CD GLU A 12 2.944 2.489 12.094 1.00 25.00 C ATOM 160 OE1 GLU A 12 1.939 1.873 11.859 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.321 2.753 13.294 1.00 25.00 O ATOM 0 H GLU A 12 5.507 1.523 9.366 1.00 25.00 H new ATOM 0 HA GLU A 12 2.838 0.721 9.838 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.957 3.393 8.923 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.338 3.135 9.542 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.857 2.575 11.158 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.003 4.105 11.195 1.00 25.00 H new ATOM 168 N LEU A 13 3.706 1.344 6.742 1.00 25.00 N ATOM 169 CA LEU A 13 3.306 1.192 5.347 1.00 25.00 C ATOM 170 C LEU A 13 2.775 -0.217 5.067 1.00 25.00 C ATOM 171 O LEU A 13 1.775 -0.386 4.385 1.00 25.00 O ATOM 172 CB LEU A 13 4.514 1.477 4.446 1.00 25.00 C ATOM 173 CG LEU A 13 4.286 1.371 2.930 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.118 2.218 2.468 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.564 1.803 2.209 1.00 25.00 C ATOM 0 H LEU A 13 4.695 1.557 6.873 1.00 25.00 H new ATOM 0 HA LEU A 13 2.503 1.899 5.138 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.873 2.482 4.666 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.312 0.787 4.719 1.00 25.00 H new ATOM 0 HG LEU A 13 4.044 0.335 2.691 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.995 2.111 1.390 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.209 1.889 2.971 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.309 3.264 2.710 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.415 1.732 1.131 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.802 2.833 2.476 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.387 1.152 2.505 1.00 25.00 H new ATOM 187 N VAL A 14 3.440 -1.222 5.618 1.00 25.00 N ATOM 188 CA VAL A 14 3.035 -2.617 5.425 1.00 25.00 C ATOM 189 C VAL A 14 1.699 -2.854 6.121 1.00 25.00 C ATOM 190 O VAL A 14 0.810 -3.473 5.553 1.00 25.00 O ATOM 191 CB VAL A 14 4.119 -3.595 5.972 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.672 -5.050 5.835 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.444 -3.392 5.207 1.00 25.00 C ATOM 0 H VAL A 14 4.266 -1.102 6.205 1.00 25.00 H new ATOM 0 HA VAL A 14 2.926 -2.809 4.358 1.00 25.00 H new ATOM 0 HB VAL A 14 4.265 -3.377 7.030 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.449 -5.708 6.225 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.751 -5.202 6.398 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.497 -5.279 4.784 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.197 -4.079 5.594 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.286 -3.588 4.147 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.787 -2.366 5.339 1.00 25.00 H new ATOM 203 N ASP A 15 1.539 -2.303 7.316 1.00 25.00 N ATOM 204 CA ASP A 15 0.276 -2.427 8.049 1.00 25.00 C ATOM 205 C ASP A 15 -0.858 -1.776 7.251 1.00 25.00 C ATOM 206 O ASP A 15 -1.949 -2.314 7.141 1.00 25.00 O ATOM 207 CB ASP A 15 0.396 -1.753 9.421 1.00 25.00 C ATOM 208 CG ASP A 15 -0.797 -2.009 10.298 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.503 -2.964 10.195 1.00 25.00 O ATOM 210 OD2 ASP A 15 -0.982 -1.089 11.196 1.00 25.00 O ATOM 0 H ASP A 15 2.260 -1.768 7.800 1.00 25.00 H new ATOM 0 HA ASP A 15 0.053 -3.485 8.190 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.294 -2.114 9.922 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.518 -0.678 9.284 1.00 25.00 H new ATOM 215 N THR A 16 -0.577 -0.634 6.646 1.00 25.00 N ATOM 216 CA THR A 16 -1.581 0.062 5.843 1.00 25.00 C ATOM 217 C THR A 16 -1.942 -0.739 4.594 1.00 25.00 C ATOM 218 O THR A 16 -3.101 -0.837 4.242 1.00 25.00 O ATOM 219 CB THR A 16 -1.086 1.456 5.427 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.644 2.163 6.588 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.195 2.273 4.782 1.00 25.00 C ATOM 0 H THR A 16 0.329 -0.168 6.692 1.00 25.00 H new ATOM 0 HA THR A 16 -2.470 0.170 6.464 1.00 25.00 H new ATOM 0 HB THR A 16 -0.277 1.320 4.709 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.195 1.772 6.910 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.809 3.253 4.501 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.557 1.757 3.893 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.015 2.396 5.490 1.00 25.00 H new ATOM 229 N LEU A 17 -0.963 -1.348 3.940 1.00 25.00 N ATOM 230 CA LEU A 17 -1.238 -2.169 2.755 1.00 25.00 C ATOM 231 C LEU A 17 -2.130 -3.355 3.119 1.00 25.00 C ATOM 232 O LEU A 17 -3.045 -3.707 2.374 1.00 25.00 O ATOM 233 CB LEU A 17 0.073 -2.672 2.150 1.00 25.00 C ATOM 234 CG LEU A 17 0.826 -1.641 1.294 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.311 -1.922 1.315 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.319 -1.661 -0.153 1.00 25.00 C ATOM 0 H LEU A 17 0.021 -1.294 4.201 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.758 -1.553 2.021 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.727 -3.000 2.958 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.139 -3.548 1.536 1.00 25.00 H new ATOM 0 HG LEU A 17 0.642 -0.654 1.717 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.830 -1.183 0.704 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.677 -1.867 2.340 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.498 -2.919 0.916 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.866 -0.924 -0.740 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.474 -2.652 -0.579 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.744 -1.422 -0.169 1.00 25.00 H new ATOM 248 N GLN A 18 -1.884 -3.936 4.284 1.00 25.00 N ATOM 249 CA GLN A 18 -2.699 -5.043 4.781 1.00 25.00 C ATOM 250 C GLN A 18 -4.114 -4.563 5.100 1.00 25.00 C ATOM 251 O GLN A 18 -5.079 -5.248 4.806 1.00 25.00 O ATOM 252 CB GLN A 18 -2.054 -5.640 6.035 1.00 25.00 C ATOM 253 CG GLN A 18 -0.738 -6.356 5.746 1.00 25.00 C ATOM 254 CD GLN A 18 0.086 -6.639 6.987 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.169 -6.125 8.058 1.00 25.00 O ATOM 256 NE2 GLN A 18 1.097 -7.450 6.832 1.00 25.00 N ATOM 0 H GLN A 18 -1.125 -3.661 4.907 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.758 -5.809 4.008 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -1.877 -4.845 6.759 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.749 -6.342 6.495 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -0.950 -7.297 5.239 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.148 -5.750 5.059 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.283 -7.865 5.919 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.701 -7.669 7.624 1.00 25.00 H new ATOM 265 N PHE A 19 -4.234 -3.376 5.671 1.00 25.00 N ATOM 266 CA PHE A 19 -5.541 -2.800 5.989 1.00 25.00 C ATOM 267 C PHE A 19 -6.350 -2.464 4.730 1.00 25.00 C ATOM 268 O PHE A 19 -7.529 -2.786 4.640 1.00 25.00 O ATOM 269 CB PHE A 19 -5.338 -1.526 6.820 1.00 25.00 C ATOM 270 CG PHE A 19 -6.621 -0.835 7.193 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.101 0.241 6.420 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.350 -1.247 8.322 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.304 0.902 6.769 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.557 -0.591 8.683 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.031 0.485 7.903 1.00 25.00 C ATOM 0 H PHE A 19 -3.442 -2.786 5.927 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.106 -3.543 6.552 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.795 -1.780 7.730 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.712 -0.832 6.258 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -6.546 0.565 5.552 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.989 -2.070 8.921 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -8.664 1.724 6.168 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.110 -0.915 9.552 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.948 0.988 8.174 1.00 25.00 H new ATOM 285 N VAL A 20 -5.719 -1.798 3.774 1.00 25.00 N ATOM 286 CA VAL A 20 -6.404 -1.336 2.560 1.00 25.00 C ATOM 287 C VAL A 20 -6.847 -2.491 1.667 1.00 25.00 C ATOM 288 O VAL A 20 -7.958 -2.475 1.143 1.00 25.00 O ATOM 289 CB VAL A 20 -5.480 -0.358 1.750 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.068 -0.013 0.364 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.284 0.941 2.544 1.00 25.00 C ATOM 0 H VAL A 20 -4.728 -1.561 3.810 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.302 -0.809 2.882 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.527 -0.864 1.596 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.394 0.666 -0.159 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.187 -0.927 -0.219 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.039 0.466 0.490 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.643 1.619 1.981 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.252 1.414 2.713 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.819 0.714 3.503 1.00 25.00 H new ATOM 301 N CYS A 21 -5.991 -3.484 1.469 1.00 25.00 N ATOM 302 CA CYS A 21 -6.335 -4.572 0.554 1.00 25.00 C ATOM 303 C CYS A 21 -6.942 -5.791 1.255 1.00 25.00 C ATOM 304 O CYS A 21 -7.549 -6.656 0.616 1.00 25.00 O ATOM 305 CB CYS A 21 -5.113 -4.987 -0.257 1.00 25.00 C ATOM 306 SG CYS A 21 -5.595 -5.469 -1.941 1.00 25.00 S ATOM 0 H CYS A 21 -5.077 -3.563 1.914 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.106 -4.181 -0.110 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.401 -4.163 -0.299 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.609 -5.819 0.235 1.00 25.00 H new ATOM 0 HG CYS A 21 -4.537 -5.816 -2.612 1.00 25.00 H new ATOM 311 N GLY A 22 -6.788 -5.866 2.567 1.00 25.00 N ATOM 312 CA GLY A 22 -7.341 -6.980 3.316 1.00 25.00 C ATOM 313 C GLY A 22 -6.802 -8.320 2.851 1.00 25.00 C ATOM 314 O GLY A 22 -5.640 -8.459 2.462 1.00 25.00 O ATOM 0 H GLY A 22 -6.290 -5.176 3.130 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.115 -6.849 4.374 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.427 -6.975 3.219 1.00 25.00 H new ATOM 318 N ASP A 23 -7.675 -9.317 2.855 1.00 25.00 N ATOM 319 CA ASP A 23 -7.309 -10.684 2.469 1.00 25.00 C ATOM 320 C ASP A 23 -7.042 -10.860 0.967 1.00 25.00 C ATOM 321 O ASP A 23 -6.777 -11.964 0.512 1.00 25.00 O ATOM 322 CB ASP A 23 -8.405 -11.662 2.905 1.00 25.00 C ATOM 323 CG ASP A 23 -7.896 -13.072 3.045 1.00 25.00 C ATOM 324 OD1 ASP A 23 -6.814 -13.343 3.476 1.00 25.00 O ATOM 325 OD2 ASP A 23 -8.757 -13.971 2.682 1.00 25.00 O ATOM 0 H ASP A 23 -8.653 -9.209 3.123 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.370 -10.897 2.980 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.823 -11.334 3.857 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.216 -11.642 2.177 1.00 25.00 H new ATOM 330 N ARG A 24 -7.155 -9.795 0.181 1.00 25.00 N ATOM 331 CA ARG A 24 -6.889 -9.886 -1.255 1.00 25.00 C ATOM 332 C ARG A 24 -5.392 -9.962 -1.528 1.00 25.00 C ATOM 333 O ARG A 24 -4.978 -10.416 -2.591 1.00 25.00 O ATOM 334 CB ARG A 24 -7.469 -8.669 -1.979 1.00 25.00 C ATOM 335 CG ARG A 24 -8.993 -8.485 -1.824 1.00 25.00 C ATOM 336 CD ARG A 24 -9.777 -9.700 -2.307 1.00 25.00 C ATOM 337 NE ARG A 24 -9.372 -10.067 -3.671 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.895 -11.049 -4.394 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.870 -11.806 -3.949 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.425 -11.273 -5.589 1.00 25.00 N ATOM 0 H ARG A 24 -7.426 -8.867 0.507 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.364 -10.795 -1.625 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.970 -7.773 -1.609 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.234 -8.750 -3.040 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.229 -8.297 -0.777 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.309 -7.606 -2.385 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.608 -10.540 -1.633 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.845 -9.483 -2.285 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.625 -9.520 -4.099 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.253 -11.649 -3.017 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.245 -12.551 -4.536 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.667 -10.697 -5.955 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.816 -12.024 -6.158 1.00 25.00 H new