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= -0.111 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.018 -19.015 -7.041 1.00 0.00 N ATOM 125 CA LEU A 132 6.196 -19.893 -5.889 1.00 0.00 C ATOM 126 C LEU A 132 7.676 -20.039 -5.554 1.00 0.00 C ATOM 127 O LEU A 132 8.047 -20.205 -4.392 1.00 0.00 O ATOM 128 CB LEU A 132 5.599 -21.269 -6.186 1.00 0.00 C ATOM 129 CG LEU A 132 5.231 -21.960 -4.872 1.00 0.00 C ATOM 130 CD1 LEU A 132 3.783 -21.629 -4.506 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.382 -23.474 -5.033 1.00 0.00 C ATOM 0 HA LEU A 132 5.683 -19.452 -5.034 1.00 0.00 H new ATOM 0 HB2 LEU A 132 4.715 -21.165 -6.815 1.00 0.00 H new ATOM 0 HB3 LEU A 132 6.315 -21.876 -6.740 1.00 0.00 H new ATOM 0 HG LEU A 132 5.894 -21.609 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 132 3.523 -22.122 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 132 3.674 -20.551 -4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 132 3.119 -21.978 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 132 5.120 -23.967 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.720 -23.823 -5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.414 -23.711 -5.292 1.00 0.00 H new ATOM 143 N GLY A 133 8.519 -19.977 -6.581 1.00 0.00 N ATOM 144 CA GLY A 133 9.958 -20.104 -6.385 1.00 0.00 C ATOM 145 C GLY A 133 10.519 -18.873 -5.681 1.00 0.00 C ATOM 146 O GLY A 133 11.518 -18.955 -4.966 1.00 0.00 O ATOM 0 H GLY A 133 8.232 -19.841 -7.550 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.172 -20.995 -5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.451 -20.234 -7.349 1.00 0.00 H new ATOM 150 N SER A 134 9.871 -17.731 -5.890 1.00 0.00 N ATOM 151 CA SER A 134 10.315 -16.488 -5.270 1.00 0.00 C ATOM 152 C SER A 134 10.133 -16.550 -3.757 1.00 0.00 C ATOM 153 O SER A 134 10.902 -15.949 -3.005 1.00 0.00 O ATOM 154 CB SER A 134 9.518 -15.311 -5.833 1.00 0.00 C ATOM 155 OG SER A 134 8.869 -14.630 -4.768 1.00 0.00 O ATOM 0 H SER A 134 9.043 -17.641 -6.479 1.00 0.00 H new ATOM 0 HA SER A 134 11.373 -16.350 -5.492 1.00 0.00 H new ATOM 0 HB2 SER A 134 10.181 -14.629 -6.365 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.782 -15.667 -6.554 1.00 0.00 H new ATOM 0 HG SER A 134 8.359 -13.874 -5.126 1.00 0.00 H new ATOM 161 N LEU A 135 9.114 -17.281 -3.319 1.00 0.00 N ATOM 162 CA LEU A 135 8.842 -17.416 -1.891 1.00 0.00 C ATOM 163 C LEU A 135 9.971 -18.177 -1.204 1.00 0.00 C ATOM 164 O LEU A 135 10.157 -18.069 0.008 1.00 0.00 O ATOM 165 CB LEU A 135 7.518 -18.160 -1.679 1.00 0.00 C ATOM 166 CG LEU A 135 6.403 -17.165 -1.335 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.651 -16.556 0.048 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.369 -16.051 -2.385 1.00 0.00 C ATOM 0 H LEU A 135 8.467 -17.786 -3.925 1.00 0.00 H new ATOM 0 HA LEU A 135 8.771 -16.419 -1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.256 -18.715 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.626 -18.889 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 135 5.448 -17.690 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.854 -15.851 0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.667 -17.348 0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 135 7.609 -16.035 0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.576 -15.344 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 135 7.327 -15.532 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.179 -16.483 -3.368 1.00 0.00 H new ATOM 180 N LEU A 136 10.722 -18.945 -1.986 1.00 0.00 N ATOM 181 CA LEU A 136 11.832 -19.719 -1.444 1.00 0.00 C ATOM 182 C LEU A 136 12.909 -18.791 -0.889 1.00 0.00 C ATOM 183 O LEU A 136 13.255 -18.860 0.290 1.00 0.00 O ATOM 184 CB LEU A 136 12.432 -20.608 -2.535 1.00 0.00 C ATOM 185 CG LEU A 136 12.990 -21.884 -1.903 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.641 -22.747 -2.985 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.038 -21.514 -0.850 1.00 0.00 C ATOM 0 H LEU A 136 10.583 -19.048 -2.991 1.00 0.00 H new ATOM 0 HA LEU A 136 11.455 -20.345 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.671 -20.858 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.223 -20.073 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 136 12.180 -22.440 -1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 136 14.039 -23.656 -2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 136 12.897 -23.010 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 136 14.452 -22.191 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 136 14.437 -22.422 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.848 -20.958 -1.322 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.577 -20.898 -0.078 1.00 0.00 H new ATOM 199 N ILE A 137 13.437 -17.926 -1.749 1.00 0.00 N ATOM 200 CA ILE A 137 14.474 -16.989 -1.335 1.00 0.00 C ATOM 201 C ILE A 137 13.907 -15.959 -0.362 1.00 0.00 C ATOM 202 O ILE A 137 14.619 -15.453 0.505 1.00 0.00 O ATOM 203 CB ILE A 137 15.051 -16.274 -2.557 1.00 0.00 C ATOM 204 CG1 ILE A 137 13.907 -15.770 -3.440 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.919 -17.249 -3.356 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.462 -14.830 -4.510 1.00 0.00 C ATOM 0 H ILE A 137 13.166 -17.855 -2.730 1.00 0.00 H new ATOM 0 HA ILE A 137 15.265 -17.549 -0.836 1.00 0.00 H new ATOM 0 HB ILE A 137 15.658 -15.430 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 137 13.398 -16.612 -3.909 1.00 0.00 H new ATOM 0 HG13 ILE A 137 13.167 -15.249 -2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 137 16.331 -16.740 -4.227 1.00 0.00 H new ATOM 0 HG22 ILE A 137 16.734 -17.610 -2.728 1.00 0.00 H new ATOM 0 HG23 ILE A 137 15.312 -18.093 -3.682 1.00 0.00 H new ATOM 0 HD11 ILE A 137 13.646 -14.472 -5.138 1.00 0.00 H new ATOM 0 HD12 ILE A 137 14.951 -13.982 -4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.185 -15.365 -5.125 1.00 0.00 H new ATOM 218 N ALA A 138 12.623 -15.655 -0.514 1.00 0.00 N ATOM 219 CA ALA A 138 11.970 -14.683 0.357 1.00 0.00 C ATOM 220 C ALA A 138 12.123 -15.088 1.821 1.00 0.00 C ATOM 221 O ALA A 138 12.012 -14.254 2.719 1.00 0.00 O ATOM 222 CB ALA A 138 10.485 -14.582 0.006 1.00 0.00 C ATOM 0 H ALA A 138 12.017 -16.063 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 138 12.445 -13.713 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.005 -13.855 0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 138 10.377 -14.264 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.013 -15.556 0.138 1.00 0.00 H new ATOM 228 N GLY A 139 12.380 -16.371 2.050 1.00 0.00 N ATOM 229 CA GLY A 139 12.547 -16.875 3.408 1.00 0.00 C ATOM 230 C GLY A 139 13.575 -16.049 4.172 1.00 0.00 C ATOM 231 O GLY A 139 13.602 -16.057 5.403 1.00 0.00 O ATOM 0 H GLY A 139 12.477 -17.076 1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.591 -16.847 3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.863 -17.918 3.377 1.00 0.00 H new ATOM 235 N CYS A 140 14.420 -15.335 3.434 1.00 0.00 N ATOM 236 CA CYS A 140 15.447 -14.506 4.054 1.00 0.00 C ATOM 237 C CYS A 140 14.811 -13.362 4.837 1.00 0.00 C ATOM 238 O CYS A 140 15.441 -12.773 5.716 1.00 0.00 O ATOM 239 CB CYS A 140 16.377 -13.938 2.981 1.00 0.00 C ATOM 240 SG CYS A 140 15.596 -12.499 2.206 1.00 0.00 S ATOM 0 H CYS A 140 14.414 -15.314 2.414 1.00 0.00 H new ATOM 0 HA CYS A 140 16.022 -15.126 4.742 1.00 0.00 H new ATOM 0 HB2 CYS A 140 17.331 -13.653 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.590 -14.698 2.230 1.00 0.00 H new ATOM 0 HG CYS A 140 16.387 -12.014 1.295 1.00 0.00 H new ATOM 246 N ILE A 141 13.560 -13.053 4.512 1.00 0.00 N ATOM 247 CA ILE A 141 12.848 -11.978 5.193 1.00 0.00 C ATOM 248 C ILE A 141 12.655 -12.312 6.668 1.00 0.00 C ATOM 249 O ILE A 141 12.551 -11.418 7.508 1.00 0.00 O ATOM 250 CB ILE A 141 11.485 -11.757 4.536 1.00 0.00 C ATOM 251 CG1 ILE A 141 10.771 -10.589 5.223 1.00 0.00 C ATOM 252 CG2 ILE A 141 10.639 -13.023 4.676 1.00 0.00 C ATOM 253 CD1 ILE A 141 9.640 -10.084 4.326 1.00 0.00 C ATOM 0 H ILE A 141 13.022 -13.528 3.787 1.00 0.00 H new ATOM 0 HA ILE A 141 13.442 -11.068 5.114 1.00 0.00 H new ATOM 0 HB ILE A 141 11.625 -11.528 3.479 1.00 0.00 H new ATOM 0 HG12 ILE A 141 10.371 -10.909 6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 141 11.478 -9.784 5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 141 9.668 -12.865 4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.146 -13.855 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 141 10.499 -13.252 5.732 1.00 0.00 H new ATOM 0 HD11 ILE A 141 9.132 -9.253 4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 141 10.053 -9.748 3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 141 8.929 -10.891 4.149 1.00 0.00 H new