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= -0.872! USER MOD Single : A 140 CYS SG : rot 180:sc= -0.427 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 7.649 -20.491 -7.600 1.00 0.00 N ATOM 125 CA LEU A 132 7.954 -20.989 -6.263 1.00 0.00 C ATOM 126 C LEU A 132 9.169 -20.269 -5.687 1.00 0.00 C ATOM 127 O LEU A 132 9.101 -19.683 -4.607 1.00 0.00 O ATOM 128 CB LEU A 132 8.227 -22.494 -6.317 1.00 0.00 C ATOM 129 CG LEU A 132 7.780 -23.141 -5.005 1.00 0.00 C ATOM 130 CD1 LEU A 132 8.104 -24.636 -5.037 1.00 0.00 C ATOM 131 CD2 LEU A 132 8.518 -22.486 -3.836 1.00 0.00 C ATOM 0 HA LEU A 132 7.095 -20.798 -5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 132 7.693 -22.941 -7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 132 9.289 -22.676 -6.481 1.00 0.00 H new ATOM 0 HG LEU A 132 6.706 -23.004 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 132 7.786 -25.097 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 132 7.579 -25.104 -5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 132 9.178 -24.773 -5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 132 8.200 -22.947 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 132 9.592 -22.623 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 132 8.289 -21.421 -3.812 1.00 0.00 H new ATOM 143 N GLY A 133 10.280 -20.319 -6.415 1.00 0.00 N ATOM 144 CA GLY A 133 11.506 -19.667 -5.966 1.00 0.00 C ATOM 145 C GLY A 133 11.205 -18.299 -5.362 1.00 0.00 C ATOM 146 O GLY A 133 11.997 -17.767 -4.583 1.00 0.00 O ATOM 0 H GLY A 133 10.357 -20.800 -7.311 1.00 0.00 H new ATOM 0 HA2 GLY A 133 12.006 -20.293 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.192 -19.555 -6.806 1.00 0.00 H new ATOM 150 N SER A 134 10.059 -17.736 -5.726 1.00 0.00 N ATOM 151 CA SER A 134 9.664 -16.429 -5.212 1.00 0.00 C ATOM 152 C SER A 134 9.387 -16.502 -3.715 1.00 0.00 C ATOM 153 O SER A 134 10.033 -15.820 -2.921 1.00 0.00 O ATOM 154 CB SER A 134 8.413 -15.938 -5.942 1.00 0.00 C ATOM 155 OG SER A 134 7.259 -16.456 -5.292 1.00 0.00 O ATOM 0 H SER A 134 9.391 -18.160 -6.370 1.00 0.00 H new ATOM 0 HA SER A 134 10.482 -15.730 -5.383 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.384 -14.848 -5.947 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.435 -16.261 -6.983 1.00 0.00 H new ATOM 0 HG SER A 134 6.454 -16.143 -5.755 1.00 0.00 H new ATOM 161 N LEU A 135 8.422 -17.334 -3.336 1.00 0.00 N ATOM 162 CA LEU A 135 8.068 -17.488 -1.931 1.00 0.00 C ATOM 163 C LEU A 135 9.217 -18.122 -1.155 1.00 0.00 C ATOM 164 O LEU A 135 9.326 -17.956 0.061 1.00 0.00 O ATOM 165 CB LEU A 135 6.818 -18.361 -1.800 1.00 0.00 C ATOM 166 CG LEU A 135 5.758 -17.619 -0.983 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.259 -16.410 -1.774 1.00 0.00 C ATOM 168 CD2 LEU A 135 4.585 -18.560 -0.698 1.00 0.00 C ATOM 0 H LEU A 135 7.875 -17.908 -3.978 1.00 0.00 H new ATOM 0 HA LEU A 135 7.866 -16.500 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.426 -18.604 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.070 -19.305 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 135 6.193 -17.283 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.504 -15.881 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.094 -15.740 -1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.823 -16.746 -2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 135 3.829 -18.033 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 135 4.150 -18.895 -1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 135 4.940 -19.423 -0.135 1.00 0.00 H new ATOM 180 N LEU A 136 10.073 -18.850 -1.863 1.00 0.00 N ATOM 181 CA LEU A 136 11.211 -19.505 -1.231 1.00 0.00 C ATOM 182 C LEU A 136 12.176 -18.470 -0.658 1.00 0.00 C ATOM 183 O LEU A 136 12.531 -18.522 0.519 1.00 0.00 O ATOM 184 CB LEU A 136 11.944 -20.379 -2.251 1.00 0.00 C ATOM 185 CG LEU A 136 12.776 -21.432 -1.517 1.00 0.00 C ATOM 186 CD1 LEU A 136 11.943 -22.702 -1.333 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.026 -21.758 -2.338 1.00 0.00 C ATOM 0 H LEU A 136 10.001 -19.001 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 136 10.841 -20.129 -0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.226 -20.864 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.589 -19.762 -2.877 1.00 0.00 H new ATOM 0 HG LEU A 136 13.072 -21.046 -0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 136 12.535 -23.453 -0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 136 11.052 -22.471 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 136 11.648 -23.088 -2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 136 14.619 -22.508 -1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 136 13.730 -22.144 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 136 14.620 -20.854 -2.471 1.00 0.00 H new ATOM 199 N ILE A 137 12.596 -17.531 -1.500 1.00 0.00 N ATOM 200 CA ILE A 137 13.519 -16.488 -1.066 1.00 0.00 C ATOM 201 C ILE A 137 12.840 -15.553 -0.070 1.00 0.00 C ATOM 202 O ILE A 137 13.498 -14.968 0.792 1.00 0.00 O ATOM 203 CB ILE A 137 14.003 -15.685 -2.274 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.820 -16.594 -3.196 1.00 0.00 C ATOM 205 CG2 ILE A 137 14.879 -14.525 -1.799 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.996 -15.917 -4.557 1.00 0.00 C ATOM 0 H ILE A 137 12.315 -17.471 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 137 14.372 -16.962 -0.579 1.00 0.00 H new ATOM 0 HB ILE A 137 13.143 -15.293 -2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.794 -16.799 -2.752 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.317 -17.553 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.224 -13.953 -2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 137 14.300 -13.877 -1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 137 15.739 -14.917 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.578 -16.565 -5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 137 14.018 -15.734 -5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.518 -14.969 -4.427 1.00 0.00 H new ATOM 218 N ALA A 138 11.525 -15.416 -0.195 1.00 0.00 N ATOM 219 CA ALA A 138 10.769 -14.549 0.703 1.00 0.00 C ATOM 220 C ALA A 138 10.999 -14.949 2.156 1.00 0.00 C ATOM 221 O ALA A 138 10.833 -14.137 3.067 1.00 0.00 O ATOM 222 CB ALA A 138 9.278 -14.636 0.378 1.00 0.00 C ATOM 0 H ALA A 138 10.963 -15.889 -0.903 1.00 0.00 H new ATOM 0 HA ALA A 138 11.113 -13.524 0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.720 -13.986 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.111 -14.320 -0.652 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.938 -15.664 0.501 1.00 0.00 H new ATOM 228 N GLY A 139 11.382 -16.203 2.365 1.00 0.00 N ATOM 229 CA GLY A 139 11.632 -16.701 3.713 1.00 0.00 C ATOM 230 C GLY A 139 13.000 -16.253 4.215 1.00 0.00 C ATOM 231 O GLY A 139 13.242 -16.192 5.421 1.00 0.00 O ATOM 0 H GLY A 139 11.526 -16.890 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 139 10.856 -16.339 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.577 -17.790 3.719 1.00 0.00 H new ATOM 235 N CYS A 140 13.893 -15.941 3.281 1.00 0.00 N ATOM 236 CA CYS A 140 15.236 -15.499 3.641 1.00 0.00 C ATOM 237 C CYS A 140 15.184 -14.155 4.361 1.00 0.00 C ATOM 238 O CYS A 140 16.116 -13.786 5.075 1.00 0.00 O ATOM 239 CB CYS A 140 16.098 -15.373 2.383 1.00 0.00 C ATOM 240 SG CYS A 140 16.156 -16.968 1.529 1.00 0.00 S ATOM 0 H CYS A 140 13.714 -15.985 2.278 1.00 0.00 H new ATOM 0 HA CYS A 140 15.675 -16.239 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.687 -14.610 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.106 -15.055 2.650 1.00 0.00 H new ATOM 0 HG CYS A 140 16.886 -16.861 0.459 1.00 0.00 H new ATOM 246 N ILE A 141 14.088 -13.428 4.167 1.00 0.00 N ATOM 247 CA ILE A 141 13.926 -12.126 4.804 1.00 0.00 C ATOM 248 C ILE A 141 13.872 -12.274 6.321 1.00 0.00 C ATOM 249 O ILE A 141 14.263 -11.368 7.057 1.00 0.00 O ATOM 250 CB ILE A 141 12.643 -11.459 4.307 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.900 -10.811 2.945 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.204 -10.386 5.306 1.00 0.00 C ATOM 253 CD1 ILE A 141 13.400 -11.869 1.962 1.00 0.00 C ATOM 0 H ILE A 141 13.305 -13.715 3.579 1.00 0.00 H new ATOM 0 HA ILE A 141 14.783 -11.505 4.543 1.00 0.00 H new ATOM 0 HB ILE A 141 11.858 -12.209 4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.984 -10.354 2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 141 13.637 -10.014 3.043 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.289 -9.911 4.951 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.021 -10.846 6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 141 12.989 -9.636 5.402 1.00 0.00 H new ATOM 0 HD11 ILE A 141 13.583 -11.407 0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 141 14.326 -12.305 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 141 12.648 -12.651 1.855 1.00 0.00 H new