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 13:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.508 -20.382 -7.318 1.00 0.00 N ATOM 125 CA LEU A 132 6.544 -20.503 -5.866 1.00 0.00 C ATOM 126 C LEU A 132 7.975 -20.372 -5.352 1.00 0.00 C ATOM 127 O LEU A 132 8.205 -19.888 -4.244 1.00 0.00 O ATOM 128 CB LEU A 132 5.969 -21.856 -5.440 1.00 0.00 C ATOM 129 CG LEU A 132 5.428 -21.755 -4.014 1.00 0.00 C ATOM 130 CD1 LEU A 132 3.953 -21.350 -4.055 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.562 -23.113 -3.322 1.00 0.00 C ATOM 0 HA LEU A 132 5.942 -19.701 -5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 132 5.173 -22.155 -6.122 1.00 0.00 H new ATOM 0 HB3 LEU A 132 6.741 -22.624 -5.494 1.00 0.00 H new ATOM 0 HG LEU A 132 5.996 -21.006 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 132 3.567 -21.278 -3.038 1.00 0.00 H new ATOM 0 HD12 LEU A 132 3.855 -20.384 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 132 3.385 -22.099 -4.606 1.00 0.00 H new ATOM 0 HD21 LEU A 132 5.177 -23.043 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.993 -23.861 -3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.612 -23.404 -3.293 1.00 0.00 H new ATOM 143 N GLY A 133 8.933 -20.806 -6.165 1.00 0.00 N ATOM 144 CA GLY A 133 10.337 -20.732 -5.782 1.00 0.00 C ATOM 145 C GLY A 133 10.727 -19.306 -5.410 1.00 0.00 C ATOM 146 O GLY A 133 11.690 -19.087 -4.675 1.00 0.00 O ATOM 0 H GLY A 133 8.764 -21.210 -7.086 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.523 -21.396 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.961 -21.081 -6.605 1.00 0.00 H new ATOM 150 N SER A 134 9.970 -18.339 -5.918 1.00 0.00 N ATOM 151 CA SER A 134 10.245 -16.936 -5.632 1.00 0.00 C ATOM 152 C SER A 134 9.998 -16.633 -4.158 1.00 0.00 C ATOM 153 O SER A 134 10.733 -15.861 -3.540 1.00 0.00 O ATOM 154 CB SER A 134 9.355 -16.043 -6.495 1.00 0.00 C ATOM 155 OG SER A 134 10.113 -14.934 -6.959 1.00 0.00 O ATOM 0 H SER A 134 9.167 -18.499 -6.526 1.00 0.00 H new ATOM 0 HA SER A 134 11.291 -16.735 -5.863 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.962 -16.609 -7.340 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.498 -15.697 -5.917 1.00 0.00 H new ATOM 0 HG SER A 134 9.546 -14.360 -7.515 1.00 0.00 H new ATOM 161 N LEU A 135 8.959 -17.244 -3.600 1.00 0.00 N ATOM 162 CA LEU A 135 8.623 -17.031 -2.195 1.00 0.00 C ATOM 163 C LEU A 135 9.716 -17.595 -1.293 1.00 0.00 C ATOM 164 O LEU A 135 9.928 -17.107 -0.182 1.00 0.00 O ATOM 165 CB LEU A 135 7.290 -17.707 -1.869 1.00 0.00 C ATOM 166 CG LEU A 135 6.169 -16.668 -1.897 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.137 -15.987 -3.267 1.00 0.00 C ATOM 168 CD2 LEU A 135 4.828 -17.357 -1.641 1.00 0.00 C ATOM 0 H LEU A 135 8.339 -17.886 -4.093 1.00 0.00 H new ATOM 0 HA LEU A 135 8.539 -15.959 -2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.085 -18.498 -2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.340 -18.177 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 135 6.348 -15.921 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.338 -15.246 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 135 7.092 -15.495 -3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.959 -16.734 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.029 -16.616 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 135 4.649 -18.104 -2.414 1.00 0.00 H new ATOM 0 HD23 LEU A 135 4.849 -17.842 -0.665 1.00 0.00 H new ATOM 180 N LEU A 136 10.406 -18.622 -1.776 1.00 0.00 N ATOM 181 CA LEU A 136 11.474 -19.245 -1.004 1.00 0.00 C ATOM 182 C LEU A 136 12.617 -18.259 -0.779 1.00 0.00 C ATOM 183 O LEU A 136 13.297 -18.307 0.245 1.00 0.00 O ATOM 184 CB LEU A 136 11.999 -20.479 -1.738 1.00 0.00 C ATOM 185 CG LEU A 136 11.667 -21.735 -0.930 1.00 0.00 C ATOM 186 CD1 LEU A 136 12.037 -22.978 -1.744 1.00 0.00 C ATOM 187 CD2 LEU A 136 12.466 -21.726 0.375 1.00 0.00 C ATOM 0 H LEU A 136 10.246 -19.039 -2.693 1.00 0.00 H new ATOM 0 HA LEU A 136 11.070 -19.544 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.551 -20.543 -2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.077 -20.399 -1.880 1.00 0.00 H new ATOM 0 HG LEU A 136 10.601 -21.751 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 136 11.801 -23.873 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 136 11.471 -22.985 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.104 -22.962 -1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 136 12.231 -22.620 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 136 13.532 -21.710 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 136 12.205 -20.841 0.955 1.00 0.00 H new ATOM 199 N ILE A 137 12.820 -17.367 -1.742 1.00 0.00 N ATOM 200 CA ILE A 137 13.883 -16.374 -1.640 1.00 0.00 C ATOM 201 C ILE A 137 13.578 -15.376 -0.525 1.00 0.00 C ATOM 202 O ILE A 137 14.381 -15.188 0.388 1.00 0.00 O ATOM 203 CB ILE A 137 14.034 -15.629 -2.966 1.00 0.00 C ATOM 204 CG1 ILE A 137 13.966 -16.627 -4.125 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.380 -14.904 -2.996 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.914 -17.798 -3.853 1.00 0.00 C ATOM 0 H ILE A 137 12.267 -17.311 -2.597 1.00 0.00 H new ATOM 0 HA ILE A 137 14.814 -16.890 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 137 13.228 -14.902 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 137 12.946 -16.992 -4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.239 -16.135 -5.058 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.486 -14.373 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 137 15.428 -14.191 -2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 137 16.187 -15.630 -2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 137 14.863 -18.507 -4.680 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.934 -17.426 -3.756 1.00 0.00 H new ATOM 0 HD13 ILE A 137 14.621 -18.297 -2.929 1.00 0.00 H new ATOM 218 N ALA A 138 12.414 -14.742 -0.610 1.00 0.00 N ATOM 219 CA ALA A 138 12.014 -13.766 0.398 1.00 0.00 C ATOM 220 C ALA A 138 12.036 -14.390 1.789 1.00 0.00 C ATOM 221 O ALA A 138 12.118 -13.685 2.795 1.00 0.00 O ATOM 222 CB ALA A 138 10.607 -13.247 0.092 1.00 0.00 C ATOM 0 H ALA A 138 11.736 -14.884 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 138 12.721 -12.937 0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.315 -12.519 0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 138 10.599 -12.773 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.903 -14.079 0.099 1.00 0.00 H new ATOM 228 N GLY A 139 11.962 -15.716 1.839 1.00 0.00 N ATOM 229 CA GLY A 139 11.976 -16.425 3.112 1.00 0.00 C ATOM 230 C GLY A 139 13.177 -16.010 3.956 1.00 0.00 C ATOM 231 O GLY A 139 13.182 -16.186 5.173 1.00 0.00 O ATOM 0 H GLY A 139 11.892 -16.317 1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.055 -16.219 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.007 -17.500 2.933 1.00 0.00 H new ATOM 235 N CYS A 140 14.191 -15.457 3.299 1.00 0.00 N ATOM 236 CA CYS A 140 15.393 -15.020 3.999 1.00 0.00 C ATOM 237 C CYS A 140 15.075 -13.860 4.936 1.00 0.00 C ATOM 238 O CYS A 140 15.825 -13.580 5.871 1.00 0.00 O ATOM 239 CB CYS A 140 16.456 -14.583 2.988 1.00 0.00 C ATOM 240 SG CYS A 140 17.526 -13.332 3.740 1.00 0.00 S ATOM 0 H CYS A 140 14.205 -15.302 2.291 1.00 0.00 H new ATOM 0 HA CYS A 140 15.772 -15.855 4.588 1.00 0.00 H new ATOM 0 HB2 CYS A 140 17.049 -15.442 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.979 -14.180 2.095 1.00 0.00 H new ATOM 0 HG CYS A 140 17.316 -13.295 5.022 1.00 0.00 H new ATOM 246 N ILE A 141 13.957 -13.189 4.683 1.00 0.00 N ATOM 247 CA ILE A 141 13.549 -12.060 5.512 1.00 0.00 C ATOM 248 C ILE A 141 13.253 -12.521 6.936 1.00 0.00 C ATOM 249 O ILE A 141 13.487 -11.788 7.896 1.00 0.00 O ATOM 250 CB ILE A 141 12.305 -11.399 4.919 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.030 -10.083 5.649 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.103 -12.331 5.084 1.00 0.00 C ATOM 253 CD1 ILE A 141 10.784 -9.420 5.058 1.00 0.00 C ATOM 0 H ILE A 141 13.320 -13.405 3.916 1.00 0.00 H new ATOM 0 HA ILE A 141 14.366 -11.338 5.538 1.00 0.00 H new ATOM 0 HB ILE A 141 12.470 -11.202 3.860 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.885 -10.269 6.713 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.888 -9.417 5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.216 -11.859 4.661 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.297 -13.270 4.566 1.00 0.00 H new ATOM 0 HG23 ILE A 141 10.939 -12.529 6.143 1.00 0.00 H new ATOM 0 HD11 ILE A 141 10.589 -8.483 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 141 10.946 -9.220 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 141 9.928 -10.085 5.175 1.00 0.00 H new