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= -0.0673 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 5.616 -19.359 -5.736 1.00 0.00 N ATOM 125 CA LEU A 132 6.161 -20.109 -4.611 1.00 0.00 C ATOM 126 C LEU A 132 7.685 -20.141 -4.676 1.00 0.00 C ATOM 127 O LEU A 132 8.356 -20.281 -3.653 1.00 0.00 O ATOM 128 CB LEU A 132 5.617 -21.539 -4.622 1.00 0.00 C ATOM 129 CG LEU A 132 4.973 -21.852 -3.272 1.00 0.00 C ATOM 130 CD1 LEU A 132 3.715 -20.999 -3.094 1.00 0.00 C ATOM 131 CD2 LEU A 132 4.592 -23.334 -3.221 1.00 0.00 C ATOM 0 HA LEU A 132 5.858 -19.614 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 132 4.885 -21.654 -5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 132 6.423 -22.244 -4.824 1.00 0.00 H new ATOM 0 HG LEU A 132 5.680 -21.628 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 132 3.257 -21.223 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 132 3.983 -19.943 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 132 3.008 -21.222 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.133 -23.559 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 132 3.886 -23.556 -4.021 1.00 0.00 H new ATOM 0 HD23 LEU A 132 5.486 -23.944 -3.347 1.00 0.00 H new ATOM 143 N GLY A 133 8.224 -20.012 -5.884 1.00 0.00 N ATOM 144 CA GLY A 133 9.670 -20.029 -6.069 1.00 0.00 C ATOM 145 C GLY A 133 10.311 -18.787 -5.459 1.00 0.00 C ATOM 146 O GLY A 133 11.401 -18.855 -4.890 1.00 0.00 O ATOM 0 H GLY A 133 7.686 -19.895 -6.743 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.089 -20.923 -5.608 1.00 0.00 H new ATOM 0 HA3 GLY A 133 9.904 -20.079 -7.132 1.00 0.00 H new ATOM 150 N SER A 134 9.629 -17.653 -5.583 1.00 0.00 N ATOM 151 CA SER A 134 10.143 -16.401 -5.040 1.00 0.00 C ATOM 152 C SER A 134 10.177 -16.452 -3.516 1.00 0.00 C ATOM 153 O SER A 134 10.989 -15.780 -2.881 1.00 0.00 O ATOM 154 CB SER A 134 9.265 -15.235 -5.495 1.00 0.00 C ATOM 155 OG SER A 134 9.023 -14.373 -4.392 1.00 0.00 O ATOM 0 H SER A 134 8.726 -17.575 -6.051 1.00 0.00 H new ATOM 0 HA SER A 134 11.158 -16.256 -5.410 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.756 -14.687 -6.299 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.322 -15.609 -5.894 1.00 0.00 H new ATOM 0 HG SER A 134 8.462 -13.623 -4.680 1.00 0.00 H new ATOM 161 N LEU A 135 9.288 -17.252 -2.936 1.00 0.00 N ATOM 162 CA LEU A 135 9.224 -17.383 -1.485 1.00 0.00 C ATOM 163 C LEU A 135 10.493 -18.040 -0.950 1.00 0.00 C ATOM 164 O LEU A 135 10.826 -17.902 0.226 1.00 0.00 O ATOM 165 CB LEU A 135 8.007 -18.219 -1.088 1.00 0.00 C ATOM 166 CG LEU A 135 6.938 -17.309 -0.480 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.552 -16.228 -1.492 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.703 -18.141 -0.128 1.00 0.00 C ATOM 0 H LEU A 135 8.607 -17.816 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 135 9.135 -16.386 -1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.607 -18.735 -1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.298 -18.986 -0.370 1.00 0.00 H new ATOM 0 HG LEU A 135 7.330 -16.839 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.790 -15.580 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 135 7.431 -15.636 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 135 6.159 -16.697 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.940 -17.494 0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.311 -18.610 -1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 135 5.977 -18.912 0.592 1.00 0.00 H new ATOM 180 N LEU A 136 11.193 -18.758 -1.823 1.00 0.00 N ATOM 181 CA LEU A 136 12.423 -19.433 -1.425 1.00 0.00 C ATOM 182 C LEU A 136 13.487 -18.418 -1.022 1.00 0.00 C ATOM 183 O LEU A 136 13.992 -18.448 0.100 1.00 0.00 O ATOM 184 CB LEU A 136 12.946 -20.289 -2.583 1.00 0.00 C ATOM 185 CG LEU A 136 13.680 -21.509 -2.024 1.00 0.00 C ATOM 186 CD1 LEU A 136 14.251 -22.333 -3.180 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.822 -21.044 -1.118 1.00 0.00 C ATOM 0 H LEU A 136 10.933 -18.887 -2.801 1.00 0.00 H new ATOM 0 HA LEU A 136 12.204 -20.071 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.118 -20.608 -3.216 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.618 -19.702 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 136 12.985 -22.121 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 136 14.774 -23.203 -2.783 1.00 0.00 H new ATOM 0 HD12 LEU A 136 13.439 -22.663 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 136 14.947 -21.721 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 136 15.346 -21.912 -0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 136 15.517 -20.433 -1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 136 14.417 -20.455 -0.295 1.00 0.00 H new ATOM 199 N ILE A 137 13.822 -17.520 -1.943 1.00 0.00 N ATOM 200 CA ILE A 137 14.827 -16.499 -1.670 1.00 0.00 C ATOM 201 C ILE A 137 14.317 -15.510 -0.628 1.00 0.00 C ATOM 202 O ILE A 137 14.904 -15.366 0.445 1.00 0.00 O ATOM 203 CB ILE A 137 15.173 -15.752 -2.959 1.00 0.00 C ATOM 204 CG1 ILE A 137 15.351 -16.758 -4.099 1.00 0.00 C ATOM 205 CG2 ILE A 137 16.473 -14.969 -2.763 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.849 -16.030 -5.349 1.00 0.00 C ATOM 0 H ILE A 137 13.416 -17.478 -2.878 1.00 0.00 H new ATOM 0 HA ILE A 137 15.720 -16.989 -1.282 1.00 0.00 H new ATOM 0 HB ILE A 137 14.367 -15.061 -3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 137 16.062 -17.531 -3.808 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.405 -17.257 -4.309 1.00 0.00 H new ATOM 0 HG21 ILE A 137 16.719 -14.437 -3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 137 16.347 -14.253 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 137 17.280 -15.659 -2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.976 -16.746 -6.161 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.122 -15.273 -5.643 1.00 0.00 H new ATOM 0 HD13 ILE A 137 16.805 -15.551 -5.135 1.00 0.00 H new ATOM 218 N ALA A 138 13.221 -14.831 -0.949 1.00 0.00 N ATOM 219 CA ALA A 138 12.640 -13.857 -0.033 1.00 0.00 C ATOM 220 C ALA A 138 12.336 -14.505 1.314 1.00 0.00 C ATOM 221 O ALA A 138 12.260 -13.826 2.338 1.00 0.00 O ATOM 222 CB ALA A 138 11.354 -13.280 -0.627 1.00 0.00 C ATOM 0 H ALA A 138 12.720 -14.936 -1.831 1.00 0.00 H new ATOM 0 HA ALA A 138 13.361 -13.053 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.928 -12.554 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 138 11.579 -12.790 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.638 -14.084 -0.795 1.00 0.00 H new ATOM 228 N GLY A 139 12.160 -15.822 1.305 1.00 0.00 N ATOM 229 CA GLY A 139 11.864 -16.551 2.533 1.00 0.00 C ATOM 230 C GLY A 139 12.883 -16.227 3.620 1.00 0.00 C ATOM 231 O GLY A 139 12.591 -16.333 4.810 1.00 0.00 O ATOM 0 H GLY A 139 12.217 -16.403 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 139 10.863 -16.295 2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.868 -17.623 2.334 1.00 0.00 H new ATOM 235 N CYS A 140 14.081 -15.831 3.201 1.00 0.00 N ATOM 236 CA CYS A 140 15.137 -15.493 4.148 1.00 0.00 C ATOM 237 C CYS A 140 14.758 -14.254 4.953 1.00 0.00 C ATOM 238 O CYS A 140 15.306 -14.009 6.028 1.00 0.00 O ATOM 239 CB CYS A 140 16.447 -15.238 3.400 1.00 0.00 C ATOM 240 SG CYS A 140 16.631 -13.464 3.095 1.00 0.00 S ATOM 0 H CYS A 140 14.343 -15.737 2.220 1.00 0.00 H new ATOM 0 HA CYS A 140 15.268 -16.331 4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 140 17.290 -15.607 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.451 -15.783 2.456 1.00 0.00 H new ATOM 0 HG CYS A 140 17.745 -13.246 2.461 1.00 0.00 H new ATOM 246 N ILE A 141 13.819 -13.477 4.425 1.00 0.00 N ATOM 247 CA ILE A 141 13.374 -12.264 5.104 1.00 0.00 C ATOM 248 C ILE A 141 12.707 -12.607 6.432 1.00 0.00 C ATOM 249 O ILE A 141 12.647 -11.778 7.340 1.00 0.00 O ATOM 250 CB ILE A 141 12.388 -11.501 4.218 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.315 -10.044 4.677 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.003 -12.140 4.329 1.00 0.00 C ATOM 253 CD1 ILE A 141 13.256 -9.191 3.825 1.00 0.00 C ATOM 0 H ILE A 141 13.354 -13.662 3.536 1.00 0.00 H new ATOM 0 HA ILE A 141 14.246 -11.639 5.299 1.00 0.00 H new ATOM 0 HB ILE A 141 12.724 -11.540 3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.293 -9.675 4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.591 -9.969 5.729 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.300 -11.597 3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.055 -13.179 4.004 1.00 0.00 H new ATOM 0 HG23 ILE A 141 10.666 -12.100 5.365 1.00 0.00 H new ATOM 0 HD11 ILE A 141 13.203 -8.153 4.153 1.00 0.00 H new ATOM 0 HD12 ILE A 141 14.277 -9.555 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 141 12.959 -9.256 2.778 1.00 0.00 H new