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 5.516 -19.040 -6.154 1.00 0.00 N ATOM 125 CA LEU A 132 5.935 -19.583 -4.868 1.00 0.00 C ATOM 126 C LEU A 132 7.457 -19.610 -4.769 1.00 0.00 C ATOM 127 O LEU A 132 8.021 -19.418 -3.692 1.00 0.00 O ATOM 128 CB LEU A 132 5.384 -21.000 -4.697 1.00 0.00 C ATOM 129 CG LEU A 132 5.790 -21.544 -3.328 1.00 0.00 C ATOM 130 CD1 LEU A 132 4.549 -22.048 -2.589 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.777 -22.700 -3.509 1.00 0.00 C ATOM 0 HA LEU A 132 5.543 -18.943 -4.078 1.00 0.00 H new ATOM 0 HB2 LEU A 132 4.298 -20.993 -4.790 1.00 0.00 H new ATOM 0 HB3 LEU A 132 5.767 -21.648 -5.486 1.00 0.00 H new ATOM 0 HG LEU A 132 6.261 -20.750 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.839 -22.436 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 132 3.845 -21.226 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 132 4.077 -22.841 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 132 7.066 -23.088 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.306 -23.493 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 132 7.663 -22.343 -4.035 1.00 0.00 H new ATOM 143 N GLY A 133 8.114 -19.850 -5.899 1.00 0.00 N ATOM 144 CA GLY A 133 9.571 -19.900 -5.927 1.00 0.00 C ATOM 145 C GLY A 133 10.172 -18.669 -5.261 1.00 0.00 C ATOM 146 O GLY A 133 11.302 -18.704 -4.774 1.00 0.00 O ATOM 0 H GLY A 133 7.665 -20.012 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 133 9.917 -20.799 -5.418 1.00 0.00 H new ATOM 0 HA3 GLY A 133 9.917 -19.965 -6.959 1.00 0.00 H new ATOM 150 N SER A 134 9.409 -17.581 -5.242 1.00 0.00 N ATOM 151 CA SER A 134 9.877 -16.342 -4.632 1.00 0.00 C ATOM 152 C SER A 134 10.026 -16.510 -3.123 1.00 0.00 C ATOM 153 O SER A 134 10.873 -15.874 -2.498 1.00 0.00 O ATOM 154 CB SER A 134 8.892 -15.210 -4.926 1.00 0.00 C ATOM 155 OG SER A 134 8.079 -14.986 -3.781 1.00 0.00 O ATOM 0 H SER A 134 8.471 -17.532 -5.639 1.00 0.00 H new ATOM 0 HA SER A 134 10.850 -16.096 -5.057 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.433 -14.300 -5.186 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.270 -15.467 -5.783 1.00 0.00 H new ATOM 0 HG SER A 134 7.447 -14.260 -3.965 1.00 0.00 H new ATOM 161 N LEU A 135 9.195 -17.372 -2.544 1.00 0.00 N ATOM 162 CA LEU A 135 9.242 -17.617 -1.108 1.00 0.00 C ATOM 163 C LEU A 135 10.556 -18.288 -0.722 1.00 0.00 C ATOM 164 O LEU A 135 10.967 -18.251 0.438 1.00 0.00 O ATOM 165 CB LEU A 135 8.069 -18.507 -0.690 1.00 0.00 C ATOM 166 CG LEU A 135 7.802 -18.331 0.805 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.729 -17.261 1.011 1.00 0.00 C ATOM 168 CD2 LEU A 135 7.319 -19.657 1.396 1.00 0.00 C ATOM 0 H LEU A 135 8.486 -17.909 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 135 9.171 -16.659 -0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.179 -18.246 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.294 -19.551 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 135 8.721 -18.023 1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 135 6.539 -17.136 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 135 7.072 -16.316 0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.809 -17.567 0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 135 7.128 -19.532 2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 135 6.400 -19.965 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 135 8.084 -20.420 1.251 1.00 0.00 H new ATOM 180 N LEU A 136 11.212 -18.902 -1.702 1.00 0.00 N ATOM 181 CA LEU A 136 12.478 -19.580 -1.453 1.00 0.00 C ATOM 182 C LEU A 136 13.546 -18.579 -1.024 1.00 0.00 C ATOM 183 O LEU A 136 14.059 -18.643 0.094 1.00 0.00 O ATOM 184 CB LEU A 136 12.938 -20.308 -2.717 1.00 0.00 C ATOM 185 CG LEU A 136 14.032 -21.316 -2.356 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.433 -22.724 -2.308 1.00 0.00 C ATOM 187 CD2 LEU A 136 15.134 -21.269 -3.415 1.00 0.00 C ATOM 0 H LEU A 136 10.890 -18.944 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 136 12.330 -20.303 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.095 -20.820 -3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.316 -19.591 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 136 14.451 -21.066 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 136 14.212 -23.442 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 136 12.645 -22.759 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.015 -22.975 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 136 15.914 -21.986 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.714 -21.521 -4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 136 15.560 -20.267 -3.452 1.00 0.00 H new ATOM 199 N ILE A 137 13.878 -17.654 -1.920 1.00 0.00 N ATOM 200 CA ILE A 137 14.887 -16.644 -1.623 1.00 0.00 C ATOM 201 C ILE A 137 14.385 -15.685 -0.547 1.00 0.00 C ATOM 202 O ILE A 137 15.085 -15.405 0.425 1.00 0.00 O ATOM 203 CB ILE A 137 15.228 -15.859 -2.890 1.00 0.00 C ATOM 204 CG1 ILE A 137 16.315 -14.827 -2.573 1.00 0.00 C ATOM 205 CG2 ILE A 137 13.978 -15.140 -3.399 1.00 0.00 C ATOM 206 CD1 ILE A 137 16.860 -14.242 -3.876 1.00 0.00 C ATOM 0 H ILE A 137 13.466 -17.583 -2.851 1.00 0.00 H new ATOM 0 HA ILE A 137 15.781 -17.147 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 137 15.589 -16.546 -3.656 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.906 -14.033 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 137 17.121 -15.294 -2.007 1.00 0.00 H new ATOM 0 HG21 ILE A 137 14.222 -14.581 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 137 13.203 -15.873 -3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 137 13.616 -14.453 -2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 137 17.633 -13.508 -3.650 1.00 0.00 H new ATOM 0 HD12 ILE A 137 17.285 -15.041 -4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 137 16.051 -13.760 -4.425 1.00 0.00 H new ATOM 218 N ALA A 138 13.167 -15.185 -0.731 1.00 0.00 N ATOM 219 CA ALA A 138 12.581 -14.257 0.230 1.00 0.00 C ATOM 220 C ALA A 138 12.562 -14.872 1.626 1.00 0.00 C ATOM 221 O ALA A 138 12.552 -14.160 2.628 1.00 0.00 O ATOM 222 CB ALA A 138 11.155 -13.900 -0.191 1.00 0.00 C ATOM 0 H ALA A 138 12.571 -15.404 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 138 13.190 -13.353 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.725 -13.207 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 138 11.173 -13.433 -1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.550 -14.806 -0.230 1.00 0.00 H new ATOM 228 N GLY A 139 12.557 -16.200 1.682 1.00 0.00 N ATOM 229 CA GLY A 139 12.540 -16.901 2.960 1.00 0.00 C ATOM 230 C GLY A 139 13.586 -16.328 3.910 1.00 0.00 C ATOM 231 O GLY A 139 13.500 -16.510 5.124 1.00 0.00 O ATOM 0 H GLY A 139 12.564 -16.808 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.551 -16.820 3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.731 -17.962 2.800 1.00 0.00 H new ATOM 235 N CYS A 140 14.572 -15.636 3.348 1.00 0.00 N ATOM 236 CA CYS A 140 15.630 -15.041 4.155 1.00 0.00 C ATOM 237 C CYS A 140 15.067 -13.943 5.052 1.00 0.00 C ATOM 238 O CYS A 140 15.181 -14.009 6.276 1.00 0.00 O ATOM 239 CB CYS A 140 16.713 -14.458 3.248 1.00 0.00 C ATOM 240 SG CYS A 140 18.125 -15.589 3.186 1.00 0.00 S ATOM 0 H CYS A 140 14.660 -15.474 2.345 1.00 0.00 H new ATOM 0 HA CYS A 140 16.064 -15.819 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.316 -14.300 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.030 -13.484 3.622 1.00 0.00 H new ATOM 0 HG CYS A 140 19.045 -15.093 2.412 1.00 0.00 H new ATOM 246 N ILE A 141 14.460 -12.936 4.434 1.00 0.00 N ATOM 247 CA ILE A 141 13.883 -11.828 5.186 1.00 0.00 C ATOM 248 C ILE A 141 12.736 -12.318 6.067 1.00 0.00 C ATOM 249 O ILE A 141 12.563 -11.853 7.192 1.00 0.00 O ATOM 250 CB ILE A 141 13.367 -10.755 4.225 1.00 0.00 C ATOM 251 CG1 ILE A 141 14.392 -10.532 3.109 1.00 0.00 C ATOM 252 CG2 ILE A 141 13.150 -9.447 4.987 1.00 0.00 C ATOM 253 CD1 ILE A 141 15.782 -10.335 3.718 1.00 0.00 C ATOM 0 H ILE A 141 14.355 -12.864 3.422 1.00 0.00 H new ATOM 0 HA ILE A 141 14.660 -11.403 5.822 1.00 0.00 H new ATOM 0 HB ILE A 141 12.422 -11.082 3.791 1.00 0.00 H new ATOM 0 HG12 ILE A 141 14.399 -11.386 2.432 1.00 0.00 H new ATOM 0 HG13 ILE A 141 14.116 -9.659 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 141 12.782 -8.683 4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.419 -9.605 5.780 1.00 0.00 H new ATOM 0 HG23 ILE A 141 14.094 -9.119 5.423 1.00 0.00 H new ATOM 0 HD11 ILE A 141 16.509 -10.177 2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 141 15.771 -9.467 4.377 1.00 0.00 H new ATOM 0 HD13 ILE A 141 16.058 -11.221 4.290 1.00 0.00 H new