USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 : X 7 SER OG : rot 180:sc= 0 USER MOD Single : X 8 CYS SG : rot -74:sc= -1.78! USER MOD Single : X 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.630 -10.010 0.452 1.00 0.00 N ATOM 43 CA ARG X 4 -0.689 -10.311 0.992 1.00 0.00 C ATOM 44 C ARG X 4 -0.942 -9.508 2.264 1.00 0.00 C ATOM 45 O ARG X 4 -1.865 -9.799 3.023 1.00 0.00 O ATOM 46 CB ARG X 4 -0.800 -11.807 1.299 1.00 0.00 C ATOM 47 CG ARG X 4 -1.252 -12.554 0.043 1.00 0.00 C ATOM 48 CD ARG X 4 -0.903 -14.037 0.178 1.00 0.00 C ATOM 49 NE ARG X 4 0.353 -14.323 -0.506 1.00 0.00 N ATOM 50 CZ ARG X 4 0.416 -14.375 -1.833 1.00 0.00 C ATOM 51 NH1 ARG X 4 1.551 -14.633 -2.423 1.00 0.00 N ATOM 52 NH2 ARG X 4 -0.658 -14.168 -2.546 1.00 0.00 N ATOM 0 HA ARG X 4 -1.437 -10.037 0.248 1.00 0.00 H new ATOM 0 HB2 ARG X 4 0.162 -12.192 1.637 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.511 -11.971 2.108 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.326 -12.434 -0.098 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -0.766 -12.134 -0.838 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -0.821 -14.304 1.232 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -1.702 -14.646 -0.244 1.00 0.00 H new ATOM 0 HE ARG X 4 1.197 -14.486 0.043 1.00 0.00 H new ATOM 0 HH11 ARG X 4 2.390 -14.795 -1.866 1.00 0.00 H new ATOM 0 HH12 ARG X 4 1.599 -14.673 -3.441 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -1.545 -13.966 -2.085 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -0.610 -14.208 -3.564 1.00 0.00 H new ATOM 66 N GLY X 5 -0.112 -8.495 2.487 1.00 0.00 N ATOM 67 CA GLY X 5 -0.250 -7.651 3.668 1.00 0.00 C ATOM 68 C GLY X 5 0.677 -6.443 3.582 1.00 0.00 C ATOM 69 O GLY X 5 0.221 -5.306 3.459 1.00 0.00 O ATOM 0 H GLY X 5 0.659 -8.239 1.870 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.283 -7.316 3.763 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.019 -8.229 4.563 1.00 0.00 H new ATOM 73 N PHE X 6 1.979 -6.699 3.649 1.00 0.00 N ATOM 74 CA PHE X 6 2.963 -5.624 3.576 1.00 0.00 C ATOM 75 C PHE X 6 2.676 -4.716 2.386 1.00 0.00 C ATOM 76 O PHE X 6 2.441 -3.518 2.549 1.00 0.00 O ATOM 77 CB PHE X 6 4.369 -6.212 3.445 1.00 0.00 C ATOM 78 CG PHE X 6 5.228 -5.724 4.587 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.204 -4.745 4.359 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.050 -6.249 5.872 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.001 -4.293 5.418 1.00 0.00 C ATOM 82 CE2 PHE X 6 5.847 -5.796 6.930 1.00 0.00 C ATOM 83 CZ PHE X 6 6.822 -4.818 6.703 1.00 0.00 C ATOM 0 H PHE X 6 2.376 -7.633 3.753 1.00 0.00 H new ATOM 0 HA PHE X 6 2.900 -5.035 4.491 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.321 -7.301 3.452 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.810 -5.918 2.493 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.342 -4.339 3.368 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.298 -7.004 6.047 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.754 -3.539 5.243 1.00 0.00 H new ATOM 0 HE2 PHE X 6 5.709 -6.201 7.922 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.436 -4.468 7.520 1.00 0.00 H new ATOM 93 N SER X 7 2.693 -5.294 1.190 1.00 0.00 N ATOM 94 CA SER X 7 2.432 -4.525 -0.021 1.00 0.00 C ATOM 95 C SER X 7 0.938 -4.259 -0.172 1.00 0.00 C ATOM 96 O SER X 7 0.479 -3.822 -1.228 1.00 0.00 O ATOM 97 CB SER X 7 2.942 -5.290 -1.243 1.00 0.00 C ATOM 98 OG SER X 7 4.272 -4.880 -1.532 1.00 0.00 O ATOM 0 H SER X 7 2.883 -6.284 1.033 1.00 0.00 H new ATOM 0 HA SER X 7 2.954 -3.571 0.055 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.913 -6.363 -1.053 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.296 -5.101 -2.101 1.00 0.00 H new ATOM 0 HG SER X 7 4.603 -5.370 -2.314 1.00 0.00 H new ATOM 104 N CYS X 8 0.185 -4.527 0.890 1.00 0.00 N ATOM 105 CA CYS X 8 -1.257 -4.314 0.868 1.00 0.00 C ATOM 106 C CYS X 8 -1.626 -3.047 1.632 1.00 0.00 C ATOM 107 O CYS X 8 -2.471 -2.269 1.191 1.00 0.00 O ATOM 108 CB CYS X 8 -1.972 -5.515 1.492 1.00 0.00 C ATOM 109 SG CYS X 8 -2.632 -5.048 3.112 1.00 0.00 S ATOM 0 H CYS X 8 0.547 -4.890 1.772 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.572 -4.202 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.780 -5.850 0.841 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.280 -6.350 1.596 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.658 -4.961 3.969 1.00 0.00 H new ATOM 115 N LEU X 9 -0.989 -2.847 2.781 1.00 0.00 N ATOM 116 CA LEU X 9 -1.263 -1.670 3.598 1.00 0.00 C ATOM 117 C LEU X 9 -0.613 -0.431 2.989 1.00 0.00 C ATOM 118 O LEU X 9 -0.956 0.697 3.342 1.00 0.00 O ATOM 119 CB LEU X 9 -0.735 -1.883 5.020 1.00 0.00 C ATOM 120 CG LEU X 9 0.787 -2.024 4.984 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.430 -0.748 5.532 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.207 -3.215 5.846 1.00 0.00 C ATOM 0 H LEU X 9 -0.286 -3.478 3.165 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.342 -1.519 3.633 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.018 -1.043 5.654 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.183 -2.776 5.456 1.00 0.00 H new ATOM 0 HG LEU X 9 1.114 -2.184 3.956 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.515 -0.848 5.507 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.129 0.103 4.920 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.104 -0.589 6.560 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.292 -3.317 5.822 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.881 -3.054 6.873 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.748 -4.125 5.458 1.00 0.00 H new ATOM 134 N LEU X 10 0.324 -0.648 2.069 1.00 0.00 N ATOM 135 CA LEU X 10 1.007 0.462 1.417 1.00 0.00 C ATOM 136 C LEU X 10 0.171 0.991 0.257 1.00 0.00 C ATOM 137 O LEU X 10 0.374 2.112 -0.209 1.00 0.00 O ATOM 138 CB LEU X 10 2.373 0.004 0.893 1.00 0.00 C ATOM 139 CG LEU X 10 3.267 -0.421 2.063 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.577 -0.993 1.520 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.574 0.786 2.958 1.00 0.00 C ATOM 0 H LEU X 10 0.624 -1.573 1.762 1.00 0.00 H new ATOM 0 HA LEU X 10 1.148 1.258 2.148 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.246 -0.828 0.201 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.848 0.812 0.336 1.00 0.00 H new ATOM 0 HG LEU X 10 2.747 -1.178 2.650 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.214 -1.296 2.351 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.364 -1.858 0.892 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.088 -0.233 0.929 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.210 0.473 3.786 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.088 1.550 2.375 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.643 1.194 3.350 1.00 0.00 H new ATOM 153 N LEU X 11 -0.772 0.174 -0.206 1.00 0.00 N ATOM 154 CA LEU X 11 -1.635 0.568 -1.313 1.00 0.00 C ATOM 155 C LEU X 11 -2.686 1.570 -0.844 1.00 0.00 C ATOM 156 O LEU X 11 -3.009 2.522 -1.554 1.00 0.00 O ATOM 157 CB LEU X 11 -2.328 -0.663 -1.899 1.00 0.00 C ATOM 158 CG LEU X 11 -2.854 -0.336 -3.298 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.878 -0.868 -4.348 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.221 -0.995 -3.493 1.00 0.00 C ATOM 0 H LEU X 11 -0.956 -0.758 0.166 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.018 1.037 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.629 -1.498 -1.948 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.150 -0.973 -1.253 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.950 0.744 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.253 -0.635 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -0.903 -0.401 -4.209 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.781 -1.948 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.598 -0.763 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.123 -2.075 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.917 -0.617 -2.745 1.00 0.00 H new ATOM 172 N LEU X 12 -3.217 1.350 0.354 1.00 0.00 N ATOM 173 CA LEU X 12 -4.230 2.241 0.905 1.00 0.00 C ATOM 174 C LEU X 12 -3.669 3.650 1.072 1.00 0.00 C ATOM 175 O LEU X 12 -4.222 4.615 0.546 1.00 0.00 O ATOM 176 CB LEU X 12 -4.712 1.716 2.259 1.00 0.00 C ATOM 177 CG LEU X 12 -5.101 0.243 2.128 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.589 -0.279 3.481 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.220 0.100 1.094 1.00 0.00 C ATOM 0 H LEU X 12 -2.965 0.568 0.958 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.071 2.276 0.212 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.926 1.830 3.006 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.566 2.299 2.604 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.233 -0.333 1.807 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.866 -1.329 3.387 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.793 -0.178 4.219 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.456 0.298 3.802 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.497 -0.950 1.001 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.087 0.677 1.414 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -5.874 0.471 0.129 1.00 0.00 H new ATOM 191 N THR X 13 -2.567 3.758 1.807 1.00 0.00 N ATOM 192 CA THR X 13 -1.939 5.054 2.034 1.00 0.00 C ATOM 193 C THR X 13 -1.737 5.788 0.713 1.00 0.00 C ATOM 194 O THR X 13 -2.113 6.953 0.576 1.00 0.00 O ATOM 195 CB THR X 13 -0.588 4.865 2.728 1.00 0.00 C ATOM 196 OG1 THR X 13 0.254 4.065 1.910 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.796 4.177 4.078 1.00 0.00 C ATOM 0 H THR X 13 -2.094 2.971 2.252 1.00 0.00 H new ATOM 0 HA THR X 13 -2.594 5.649 2.671 1.00 0.00 H new ATOM 0 HB THR X 13 -0.122 5.837 2.888 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.120 3.944 2.352 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.167 4.043 4.570 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.442 4.793 4.704 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.262 3.204 3.923 1.00 0.00 H new ATOM 216 N GLU X 15 1.278 4.677 -1.191 1.00 0.00 N ATOM 217 CA GLU X 15 2.670 4.372 -1.494 1.00 0.00 C ATOM 218 C GLU X 15 2.796 3.691 -2.854 1.00 0.00 C ATOM 219 O GLU X 15 3.327 4.270 -3.801 1.00 0.00 O ATOM 220 CB GLU X 15 3.250 3.461 -0.411 1.00 0.00 C ATOM 221 CG GLU X 15 4.285 4.235 0.408 1.00 0.00 C ATOM 222 CD GLU X 15 5.512 4.533 -0.448 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.496 4.174 -1.614 1.00 0.00 O ATOM 224 OE2 GLU X 15 6.448 5.114 0.074 1.00 0.00 O ATOM 0 HA GLU X 15 3.226 5.309 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.454 3.099 0.239 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.712 2.586 -0.867 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.850 5.166 0.772 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.575 3.655 1.284 1.00 0.00 H new ATOM 231 N ILE X 16 2.312 2.456 -2.944 1.00 0.00 N ATOM 232 CA ILE X 16 2.386 1.707 -4.193 1.00 0.00 C ATOM 233 C ILE X 16 1.173 1.993 -5.071 1.00 0.00 C ATOM 234 O ILE X 16 0.350 1.111 -5.318 1.00 0.00 O ATOM 235 CB ILE X 16 2.465 0.211 -3.899 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.530 -0.039 -2.833 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.837 -0.547 -5.176 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.619 -1.537 -2.547 1.00 0.00 C ATOM 0 H ILE X 16 1.868 1.956 -2.174 1.00 0.00 H new ATOM 0 HA ILE X 16 3.283 2.021 -4.727 1.00 0.00 H new ATOM 0 HB ILE X 16 1.497 -0.139 -3.541 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.496 0.336 -3.173 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.281 0.503 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.893 -1.614 -4.962 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.079 -0.369 -5.939 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.805 -0.198 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.379 -1.718 -1.786 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.654 -1.897 -2.189 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.888 -2.067 -3.461 1.00 0.00 H new