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 8.732 -21.678 -7.564 1.00 0.00 N ATOM 125 CA LEU A 132 8.394 -21.343 -6.185 1.00 0.00 C ATOM 126 C LEU A 132 9.513 -20.534 -5.539 1.00 0.00 C ATOM 127 O LEU A 132 9.267 -19.688 -4.680 1.00 0.00 O ATOM 128 CB LEU A 132 8.156 -22.623 -5.381 1.00 0.00 C ATOM 129 CG LEU A 132 6.664 -22.766 -5.077 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.876 -22.805 -6.388 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.425 -24.063 -4.301 1.00 0.00 C ATOM 0 HA LEU A 132 7.485 -20.742 -6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 132 8.508 -23.488 -5.943 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.726 -22.593 -4.452 1.00 0.00 H new ATOM 0 HG LEU A 132 6.332 -21.917 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.813 -22.907 -6.171 1.00 0.00 H new ATOM 0 HD12 LEU A 132 6.046 -21.882 -6.942 1.00 0.00 H new ATOM 0 HD13 LEU A 132 6.207 -23.654 -6.986 1.00 0.00 H new ATOM 0 HD21 LEU A 132 5.362 -24.166 -4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.757 -24.911 -4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.986 -24.036 -3.367 1.00 0.00 H new ATOM 143 N GLY A 133 10.747 -20.802 -5.959 1.00 0.00 N ATOM 144 CA GLY A 133 11.899 -20.093 -5.413 1.00 0.00 C ATOM 145 C GLY A 133 11.594 -18.609 -5.237 1.00 0.00 C ATOM 146 O GLY A 133 12.247 -17.919 -4.455 1.00 0.00 O ATOM 0 H GLY A 133 10.973 -21.499 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 133 12.176 -20.527 -4.452 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.754 -20.216 -6.077 1.00 0.00 H new ATOM 150 N SER A 134 10.597 -18.123 -5.970 1.00 0.00 N ATOM 151 CA SER A 134 10.214 -16.720 -5.887 1.00 0.00 C ATOM 152 C SER A 134 9.626 -16.403 -4.516 1.00 0.00 C ATOM 153 O SER A 134 10.234 -15.686 -3.720 1.00 0.00 O ATOM 154 CB SER A 134 9.185 -16.394 -6.970 1.00 0.00 C ATOM 155 OG SER A 134 9.704 -16.774 -8.238 1.00 0.00 O ATOM 0 H SER A 134 10.044 -18.677 -6.624 1.00 0.00 H new ATOM 0 HA SER A 134 11.106 -16.112 -6.037 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.252 -16.922 -6.773 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.956 -15.328 -6.962 1.00 0.00 H new ATOM 0 HG SER A 134 9.047 -16.568 -8.935 1.00 0.00 H new ATOM 161 N LEU A 135 8.441 -16.941 -4.246 1.00 0.00 N ATOM 162 CA LEU A 135 7.780 -16.707 -2.966 1.00 0.00 C ATOM 163 C LEU A 135 8.571 -17.345 -1.827 1.00 0.00 C ATOM 164 O LEU A 135 8.516 -16.884 -0.687 1.00 0.00 O ATOM 165 CB LEU A 135 6.366 -17.289 -2.996 1.00 0.00 C ATOM 166 CG LEU A 135 5.343 -16.153 -2.918 1.00 0.00 C ATOM 167 CD1 LEU A 135 3.937 -16.717 -3.126 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.426 -15.486 -1.544 1.00 0.00 C ATOM 0 H LEU A 135 7.922 -17.537 -4.890 1.00 0.00 H new ATOM 0 HA LEU A 135 7.728 -15.631 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.218 -17.864 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.226 -17.976 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 135 5.558 -15.417 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 135 3.209 -15.908 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 135 3.877 -17.193 -4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 135 3.722 -17.453 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.698 -14.677 -1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.212 -16.222 -0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.428 -15.083 -1.395 1.00 0.00 H new ATOM 180 N LEU A 136 9.303 -18.407 -2.143 1.00 0.00 N ATOM 181 CA LEU A 136 10.099 -19.101 -1.138 1.00 0.00 C ATOM 182 C LEU A 136 11.196 -18.188 -0.600 1.00 0.00 C ATOM 183 O LEU A 136 11.739 -18.423 0.480 1.00 0.00 O ATOM 184 CB LEU A 136 10.729 -20.357 -1.745 1.00 0.00 C ATOM 185 CG LEU A 136 10.170 -21.597 -1.048 1.00 0.00 C ATOM 186 CD1 LEU A 136 10.685 -22.854 -1.751 1.00 0.00 C ATOM 187 CD2 LEU A 136 10.626 -21.611 0.413 1.00 0.00 C ATOM 0 H LEU A 136 9.362 -18.804 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 136 9.443 -19.386 -0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 136 10.519 -20.402 -2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 136 11.813 -20.323 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 136 9.081 -21.576 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 136 10.286 -23.738 -1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 136 10.362 -22.847 -2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 136 11.774 -22.874 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 136 10.227 -22.495 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 136 11.715 -21.632 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 136 10.261 -20.716 0.917 1.00 0.00 H new ATOM 199 N ILE A 137 11.520 -17.148 -1.361 1.00 0.00 N ATOM 200 CA ILE A 137 12.556 -16.206 -0.948 1.00 0.00 C ATOM 201 C ILE A 137 12.105 -15.413 0.273 1.00 0.00 C ATOM 202 O ILE A 137 12.925 -14.846 0.997 1.00 0.00 O ATOM 203 CB ILE A 137 12.874 -15.245 -2.095 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.298 -14.708 -1.928 1.00 0.00 C ATOM 205 CG2 ILE A 137 11.886 -14.077 -2.074 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.276 -15.615 -2.679 1.00 0.00 C ATOM 0 H ILE A 137 11.085 -16.936 -2.259 1.00 0.00 H new ATOM 0 HA ILE A 137 13.451 -16.771 -0.688 1.00 0.00 H new ATOM 0 HB ILE A 137 12.791 -15.774 -3.044 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.362 -13.690 -2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.561 -14.667 -0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 137 12.114 -13.393 -2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 137 10.871 -14.457 -2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 137 11.968 -13.548 -1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 137 16.290 -15.233 -2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.219 -16.626 -2.274 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.016 -15.633 -3.737 1.00 0.00 H new ATOM 218 N ALA A 138 10.796 -15.378 0.500 1.00 0.00 N ATOM 219 CA ALA A 138 10.246 -14.650 1.638 1.00 0.00 C ATOM 220 C ALA A 138 10.872 -15.142 2.939 1.00 0.00 C ATOM 221 O ALA A 138 10.845 -14.446 3.954 1.00 0.00 O ATOM 222 CB ALA A 138 8.730 -14.839 1.696 1.00 0.00 C ATOM 0 H ALA A 138 10.100 -15.842 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 138 10.475 -13.591 1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.328 -14.292 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.281 -14.461 0.778 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.499 -15.899 1.803 1.00 0.00 H new ATOM 228 N GLY A 139 11.435 -16.345 2.902 1.00 0.00 N ATOM 229 CA GLY A 139 12.065 -16.919 4.085 1.00 0.00 C ATOM 230 C GLY A 139 13.453 -16.327 4.306 1.00 0.00 C ATOM 231 O GLY A 139 13.972 -16.335 5.423 1.00 0.00 O ATOM 0 H GLY A 139 11.468 -16.938 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.442 -16.732 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.141 -18.001 3.973 1.00 0.00 H new ATOM 235 N CYS A 140 14.048 -15.814 3.235 1.00 0.00 N ATOM 236 CA CYS A 140 15.376 -15.218 3.323 1.00 0.00 C ATOM 237 C CYS A 140 15.343 -13.962 4.187 1.00 0.00 C ATOM 238 O CYS A 140 16.342 -13.597 4.806 1.00 0.00 O ATOM 239 CB CYS A 140 15.884 -14.865 1.924 1.00 0.00 C ATOM 240 SG CYS A 140 17.673 -14.589 1.983 1.00 0.00 S ATOM 0 H CYS A 140 13.636 -15.798 2.302 1.00 0.00 H new ATOM 0 HA CYS A 140 16.049 -15.942 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.652 -15.671 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.379 -13.971 1.557 1.00 0.00 H new ATOM 0 HG CYS A 140 18.106 -14.291 0.794 1.00 0.00 H new ATOM 246 N ILE A 141 14.189 -13.303 4.223 1.00 0.00 N ATOM 247 CA ILE A 141 14.039 -12.088 5.013 1.00 0.00 C ATOM 248 C ILE A 141 14.207 -12.391 6.499 1.00 0.00 C ATOM 249 O ILE A 141 15.015 -11.763 7.183 1.00 0.00 O ATOM 250 CB ILE A 141 12.660 -11.473 4.770 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.378 -11.438 3.266 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.628 -10.049 5.327 1.00 0.00 C ATOM 253 CD1 ILE A 141 11.061 -10.702 3.011 1.00 0.00 C ATOM 0 H ILE A 141 13.350 -13.588 3.718 1.00 0.00 H new ATOM 0 HA ILE A 141 14.811 -11.382 4.707 1.00 0.00 H new ATOM 0 HB ILE A 141 11.901 -12.074 5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 141 13.194 -10.938 2.744 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.322 -12.453 2.872 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.645 -9.612 5.153 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.830 -10.073 6.398 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.386 -9.446 4.828 1.00 0.00 H new ATOM 0 HD11 ILE A 141 10.860 -10.677 1.940 1.00 0.00 H new ATOM 0 HD12 ILE A 141 10.249 -11.221 3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 141 11.134 -9.683 3.390 1.00 0.00 H new