USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 134 SER OG : rot 180:sc= 0 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.218 -19.185 -7.659 1.00 0.00 N ATOM 125 CA LEU A 132 6.179 -19.460 -6.226 1.00 0.00 C ATOM 126 C LEU A 132 7.590 -19.653 -5.679 1.00 0.00 C ATOM 127 O LEU A 132 7.830 -19.488 -4.483 1.00 0.00 O ATOM 128 CB LEU A 132 5.349 -20.716 -5.958 1.00 0.00 C ATOM 129 CG LEU A 132 4.250 -20.396 -4.945 1.00 0.00 C ATOM 130 CD1 LEU A 132 3.239 -19.435 -5.573 1.00 0.00 C ATOM 131 CD2 LEU A 132 3.538 -21.690 -4.540 1.00 0.00 C ATOM 0 HA LEU A 132 5.720 -18.608 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 132 4.908 -21.078 -6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 132 5.988 -21.513 -5.577 1.00 0.00 H new ATOM 0 HG LEU A 132 4.693 -19.932 -4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 132 2.456 -19.207 -4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 132 3.744 -18.514 -5.863 1.00 0.00 H new ATOM 0 HD13 LEU A 132 2.796 -19.898 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 132 2.754 -21.463 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 132 3.096 -22.153 -5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 132 4.257 -22.376 -4.092 1.00 0.00 H new ATOM 143 N GLY A 133 8.519 -20.002 -6.563 1.00 0.00 N ATOM 144 CA GLY A 133 9.904 -20.214 -6.157 1.00 0.00 C ATOM 145 C GLY A 133 10.455 -18.988 -5.437 1.00 0.00 C ATOM 146 O GLY A 133 11.424 -19.081 -4.684 1.00 0.00 O ATOM 0 H GLY A 133 8.341 -20.143 -7.557 1.00 0.00 H new ATOM 0 HA2 GLY A 133 9.966 -21.083 -5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.515 -20.431 -7.033 1.00 0.00 H new ATOM 150 N SER A 134 9.831 -17.839 -5.675 1.00 0.00 N ATOM 151 CA SER A 134 10.268 -16.599 -5.044 1.00 0.00 C ATOM 152 C SER A 134 10.029 -16.651 -3.538 1.00 0.00 C ATOM 153 O SER A 134 10.685 -15.946 -2.772 1.00 0.00 O ATOM 154 CB SER A 134 9.510 -15.414 -5.641 1.00 0.00 C ATOM 155 OG SER A 134 8.312 -15.203 -4.906 1.00 0.00 O ATOM 0 H SER A 134 9.027 -17.741 -6.295 1.00 0.00 H new ATOM 0 HA SER A 134 11.335 -16.477 -5.228 1.00 0.00 H new ATOM 0 HB2 SER A 134 10.131 -14.519 -5.611 1.00 0.00 H new ATOM 0 HB3 SER A 134 9.278 -15.607 -6.689 1.00 0.00 H new ATOM 0 HG SER A 134 7.825 -14.442 -5.286 1.00 0.00 H new ATOM 161 N LEU A 135 9.088 -17.491 -3.122 1.00 0.00 N ATOM 162 CA LEU A 135 8.770 -17.627 -1.705 1.00 0.00 C ATOM 163 C LEU A 135 9.949 -18.229 -0.948 1.00 0.00 C ATOM 164 O LEU A 135 10.206 -17.875 0.203 1.00 0.00 O ATOM 165 CB LEU A 135 7.539 -18.517 -1.529 1.00 0.00 C ATOM 166 CG LEU A 135 6.971 -18.330 -0.120 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.810 -17.334 -0.165 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.468 -19.675 0.408 1.00 0.00 C ATOM 0 H LEU A 135 8.535 -18.084 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 135 8.561 -16.636 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.784 -18.263 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.806 -19.561 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 135 7.751 -17.948 0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.406 -17.201 0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.167 -16.376 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.029 -17.715 -0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 135 6.063 -19.544 1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.688 -20.056 -0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 135 7.294 -20.385 0.440 1.00 0.00 H new ATOM 180 N LEU A 136 10.662 -19.142 -1.601 1.00 0.00 N ATOM 181 CA LEU A 136 11.811 -19.787 -0.979 1.00 0.00 C ATOM 182 C LEU A 136 12.909 -18.767 -0.692 1.00 0.00 C ATOM 183 O LEU A 136 13.527 -18.788 0.372 1.00 0.00 O ATOM 184 CB LEU A 136 12.358 -20.881 -1.899 1.00 0.00 C ATOM 185 CG LEU A 136 12.433 -22.202 -1.132 1.00 0.00 C ATOM 186 CD1 LEU A 136 12.954 -23.302 -2.059 1.00 0.00 C ATOM 187 CD2 LEU A 136 13.383 -22.047 0.057 1.00 0.00 C ATOM 0 H LEU A 136 10.466 -19.449 -2.554 1.00 0.00 H new ATOM 0 HA LEU A 136 11.488 -20.231 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.715 -20.991 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.347 -20.603 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 136 11.439 -22.470 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 136 13.007 -24.243 -1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 136 12.279 -23.413 -2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.948 -23.034 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 136 13.437 -22.988 0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.376 -21.779 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.013 -21.263 0.718 1.00 0.00 H new ATOM 199 N ILE A 137 13.145 -17.875 -1.649 1.00 0.00 N ATOM 200 CA ILE A 137 14.171 -16.850 -1.489 1.00 0.00 C ATOM 201 C ILE A 137 13.769 -15.855 -0.405 1.00 0.00 C ATOM 202 O ILE A 137 14.609 -15.381 0.359 1.00 0.00 O ATOM 203 CB ILE A 137 14.382 -16.110 -2.810 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.416 -17.119 -3.963 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.706 -15.346 -2.764 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.378 -18.259 -3.623 1.00 0.00 C ATOM 0 H ILE A 137 12.644 -17.841 -2.537 1.00 0.00 H new ATOM 0 HA ILE A 137 15.101 -17.337 -1.194 1.00 0.00 H new ATOM 0 HB ILE A 137 13.563 -15.408 -2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 137 13.416 -17.515 -4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.732 -16.625 -4.882 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.855 -14.819 -3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 137 15.683 -14.626 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 137 16.526 -16.047 -2.607 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.399 -18.974 -4.445 1.00 0.00 H new ATOM 0 HD12 ILE A 137 16.379 -17.856 -3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.042 -18.760 -2.715 1.00 0.00 H new ATOM 218 N ALA A 138 12.478 -15.542 -0.346 1.00 0.00 N ATOM 219 CA ALA A 138 11.974 -14.601 0.649 1.00 0.00 C ATOM 220 C ALA A 138 12.346 -15.059 2.055 1.00 0.00 C ATOM 221 O ALA A 138 12.453 -14.248 2.974 1.00 0.00 O ATOM 222 CB ALA A 138 10.454 -14.484 0.534 1.00 0.00 C ATOM 0 H ALA A 138 11.767 -15.923 -0.970 1.00 0.00 H new ATOM 0 HA ALA A 138 12.428 -13.627 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.086 -13.780 1.280 1.00 0.00 H new ATOM 0 HB2 ALA A 138 10.191 -14.128 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.000 -15.461 0.702 1.00 0.00 H new ATOM 228 N GLY A 139 12.543 -16.364 2.215 1.00 0.00 N ATOM 229 CA GLY A 139 12.903 -16.918 3.515 1.00 0.00 C ATOM 230 C GLY A 139 13.955 -16.056 4.202 1.00 0.00 C ATOM 231 O GLY A 139 14.092 -16.083 5.426 1.00 0.00 O ATOM 0 H GLY A 139 12.460 -17.053 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 139 12.015 -16.986 4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 139 13.283 -17.932 3.390 1.00 0.00 H new ATOM 235 N CYS A 140 14.698 -15.292 3.407 1.00 0.00 N ATOM 236 CA CYS A 140 15.737 -14.424 3.952 1.00 0.00 C ATOM 237 C CYS A 140 15.121 -13.325 4.811 1.00 0.00 C ATOM 238 O CYS A 140 15.624 -13.012 5.890 1.00 0.00 O ATOM 239 CB CYS A 140 16.541 -13.795 2.812 1.00 0.00 C ATOM 240 SG CYS A 140 18.184 -13.334 3.416 1.00 0.00 S ATOM 0 H CYS A 140 14.602 -15.256 2.392 1.00 0.00 H new ATOM 0 HA CYS A 140 16.399 -15.026 4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.630 -14.498 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.023 -12.916 2.429 1.00 0.00 H new ATOM 0 HG CYS A 140 18.869 -12.801 2.448 1.00 0.00 H new ATOM 246 N ILE A 141 14.029 -12.742 4.325 1.00 0.00 N ATOM 247 CA ILE A 141 13.353 -11.678 5.057 1.00 0.00 C ATOM 248 C ILE A 141 12.797 -12.205 6.376 1.00 0.00 C ATOM 249 O ILE A 141 12.898 -11.545 7.411 1.00 0.00 O ATOM 250 CB ILE A 141 12.214 -11.106 4.214 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.784 -10.526 2.917 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.504 -10.000 4.997 1.00 0.00 C ATOM 253 CD1 ILE A 141 11.642 -10.244 1.938 1.00 0.00 C ATOM 0 H ILE A 141 13.597 -12.987 3.434 1.00 0.00 H new ATOM 0 HA ILE A 141 14.078 -10.892 5.269 1.00 0.00 H new ATOM 0 HB ILE A 141 11.503 -11.898 3.979 1.00 0.00 H new ATOM 0 HG12 ILE A 141 13.332 -9.608 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 141 13.493 -11.226 2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.692 -9.592 4.395 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.100 -10.411 5.922 1.00 0.00 H new ATOM 0 HG23 ILE A 141 12.214 -9.207 5.232 1.00 0.00 H new ATOM 0 HD11 ILE A 141 12.048 -9.831 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 141 11.113 -11.172 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 141 10.950 -9.528 2.382 1.00 0.00 H new