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 7.645 -20.913 -7.793 1.00 0.00 N ATOM 125 CA LEU A 132 7.575 -20.933 -6.335 1.00 0.00 C ATOM 126 C LEU A 132 8.883 -20.437 -5.729 1.00 0.00 C ATOM 127 O LEU A 132 8.924 -20.026 -4.569 1.00 0.00 O ATOM 128 CB LEU A 132 7.288 -22.353 -5.845 1.00 0.00 C ATOM 129 CG LEU A 132 5.779 -22.546 -5.692 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.088 -22.229 -7.019 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.489 -23.997 -5.302 1.00 0.00 C ATOM 0 HA LEU A 132 6.768 -20.271 -6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 132 7.688 -23.080 -6.551 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.786 -22.527 -4.891 1.00 0.00 H new ATOM 0 HG LEU A 132 5.403 -21.878 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.012 -22.366 -6.911 1.00 0.00 H new ATOM 0 HD12 LEU A 132 5.296 -21.196 -7.300 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.463 -22.898 -7.793 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.414 -24.136 -5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 132 5.864 -24.664 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 132 5.982 -24.225 -4.357 1.00 0.00 H new ATOM 143 N GLY A 133 9.950 -20.479 -6.520 1.00 0.00 N ATOM 144 CA GLY A 133 11.256 -20.031 -6.050 1.00 0.00 C ATOM 145 C GLY A 133 11.181 -18.606 -5.510 1.00 0.00 C ATOM 146 O GLY A 133 12.013 -18.196 -4.701 1.00 0.00 O ATOM 0 H GLY A 133 9.937 -20.816 -7.483 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.616 -20.701 -5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.976 -20.077 -6.867 1.00 0.00 H new ATOM 150 N SER A 134 10.180 -17.860 -5.963 1.00 0.00 N ATOM 151 CA SER A 134 10.007 -16.480 -5.518 1.00 0.00 C ATOM 152 C SER A 134 9.637 -16.440 -4.039 1.00 0.00 C ATOM 153 O SER A 134 10.191 -15.651 -3.274 1.00 0.00 O ATOM 154 CB SER A 134 8.912 -15.802 -6.339 1.00 0.00 C ATOM 155 OG SER A 134 9.423 -14.601 -6.902 1.00 0.00 O ATOM 0 H SER A 134 9.481 -18.183 -6.632 1.00 0.00 H new ATOM 0 HA SER A 134 10.948 -15.949 -5.661 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.567 -16.470 -7.129 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.051 -15.584 -5.708 1.00 0.00 H new ATOM 0 HG SER A 134 8.723 -14.164 -7.431 1.00 0.00 H new ATOM 161 N LEU A 135 8.699 -17.292 -3.644 1.00 0.00 N ATOM 162 CA LEU A 135 8.261 -17.344 -2.253 1.00 0.00 C ATOM 163 C LEU A 135 9.387 -17.843 -1.353 1.00 0.00 C ATOM 164 O LEU A 135 9.364 -17.636 -0.140 1.00 0.00 O ATOM 165 CB LEU A 135 7.051 -18.270 -2.121 1.00 0.00 C ATOM 166 CG LEU A 135 5.818 -17.589 -2.718 1.00 0.00 C ATOM 167 CD1 LEU A 135 4.885 -18.647 -3.308 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.083 -16.817 -1.620 1.00 0.00 C ATOM 0 H LEU A 135 8.229 -17.953 -4.262 1.00 0.00 H new ATOM 0 HA LEU A 135 7.983 -16.337 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.243 -19.212 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.875 -18.509 -1.072 1.00 0.00 H new ATOM 0 HG LEU A 135 6.128 -16.900 -3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.007 -18.161 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.408 -19.199 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.574 -19.336 -2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.204 -16.331 -2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 135 4.773 -17.507 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 135 5.747 -16.063 -1.199 1.00 0.00 H new ATOM 180 N LEU A 136 10.369 -18.507 -1.955 1.00 0.00 N ATOM 181 CA LEU A 136 11.497 -19.038 -1.197 1.00 0.00 C ATOM 182 C LEU A 136 12.296 -17.911 -0.548 1.00 0.00 C ATOM 183 O LEU A 136 12.786 -18.052 0.572 1.00 0.00 O ATOM 184 CB LEU A 136 12.412 -19.844 -2.122 1.00 0.00 C ATOM 185 CG LEU A 136 13.212 -20.851 -1.295 1.00 0.00 C ATOM 186 CD1 LEU A 136 12.460 -22.181 -1.239 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.581 -21.069 -1.946 1.00 0.00 C ATOM 0 H LEU A 136 10.407 -18.689 -2.958 1.00 0.00 H new ATOM 0 HA LEU A 136 11.106 -19.685 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.819 -20.364 -2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.088 -19.176 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 136 13.344 -20.466 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 136 13.032 -22.898 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 136 11.484 -22.028 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 136 12.327 -22.567 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 136 15.153 -21.787 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.446 -21.454 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 136 15.119 -20.122 -1.987 1.00 0.00 H new ATOM 199 N ILE A 137 12.427 -16.794 -1.257 1.00 0.00 N ATOM 200 CA ILE A 137 13.173 -15.655 -0.733 1.00 0.00 C ATOM 201 C ILE A 137 12.445 -15.038 0.457 1.00 0.00 C ATOM 202 O ILE A 137 13.059 -14.391 1.307 1.00 0.00 O ATOM 203 CB ILE A 137 13.362 -14.601 -1.827 1.00 0.00 C ATOM 204 CG1 ILE A 137 12.146 -13.667 -1.858 1.00 0.00 C ATOM 205 CG2 ILE A 137 13.503 -15.294 -3.184 1.00 0.00 C ATOM 206 CD1 ILE A 137 12.084 -12.958 -3.211 1.00 0.00 C ATOM 0 H ILE A 137 12.031 -16.653 -2.186 1.00 0.00 H new ATOM 0 HA ILE A 137 14.150 -16.008 -0.401 1.00 0.00 H new ATOM 0 HB ILE A 137 14.261 -14.021 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 137 11.232 -14.237 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 137 12.216 -12.934 -1.054 1.00 0.00 H new ATOM 0 HG21 ILE A 137 13.638 -14.544 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 137 14.368 -15.957 -3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 137 12.604 -15.875 -3.391 1.00 0.00 H new ATOM 0 HD11 ILE A 137 11.220 -12.294 -3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 137 12.994 -12.376 -3.359 1.00 0.00 H new ATOM 0 HD13 ILE A 137 11.994 -13.698 -4.006 1.00 0.00 H new ATOM 218 N ALA A 138 11.133 -15.241 0.512 1.00 0.00 N ATOM 219 CA ALA A 138 10.330 -14.700 1.604 1.00 0.00 C ATOM 220 C ALA A 138 10.870 -15.168 2.950 1.00 0.00 C ATOM 221 O ALA A 138 10.996 -14.381 3.888 1.00 0.00 O ATOM 222 CB ALA A 138 8.875 -15.145 1.451 1.00 0.00 C ATOM 0 H ALA A 138 10.606 -15.772 -0.181 1.00 0.00 H new ATOM 0 HA ALA A 138 10.383 -13.612 1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.282 -14.737 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.481 -14.782 0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.823 -16.234 1.472 1.00 0.00 H new ATOM 228 N GLY A 139 11.190 -16.456 3.037 1.00 0.00 N ATOM 229 CA GLY A 139 11.715 -17.019 4.276 1.00 0.00 C ATOM 230 C GLY A 139 13.151 -16.565 4.515 1.00 0.00 C ATOM 231 O GLY A 139 13.585 -16.425 5.658 1.00 0.00 O ATOM 0 H GLY A 139 11.096 -17.124 2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.088 -16.712 5.114 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.676 -18.107 4.231 1.00 0.00 H new ATOM 235 N CYS A 140 13.882 -16.336 3.430 1.00 0.00 N ATOM 236 CA CYS A 140 15.269 -15.898 3.534 1.00 0.00 C ATOM 237 C CYS A 140 15.347 -14.507 4.155 1.00 0.00 C ATOM 238 O CYS A 140 16.257 -14.211 4.928 1.00 0.00 O ATOM 239 CB CYS A 140 15.917 -15.878 2.148 1.00 0.00 C ATOM 240 SG CYS A 140 17.676 -16.274 2.298 1.00 0.00 S ATOM 0 H CYS A 140 13.541 -16.445 2.475 1.00 0.00 H new ATOM 0 HA CYS A 140 15.804 -16.599 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.426 -16.599 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.792 -14.897 1.691 1.00 0.00 H new ATOM 0 HG CYS A 140 18.226 -16.259 1.120 1.00 0.00 H new ATOM 246 N ILE A 141 14.385 -13.656 3.810 1.00 0.00 N ATOM 247 CA ILE A 141 14.354 -12.297 4.339 1.00 0.00 C ATOM 248 C ILE A 141 14.151 -12.316 5.851 1.00 0.00 C ATOM 249 O ILE A 141 14.769 -11.541 6.579 1.00 0.00 O ATOM 250 CB ILE A 141 13.225 -11.505 3.679 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.595 -11.205 2.225 1.00 0.00 C ATOM 252 CG2 ILE A 141 13.014 -10.192 4.433 1.00 0.00 C ATOM 253 CD1 ILE A 141 12.340 -10.809 1.449 1.00 0.00 C ATOM 0 H ILE A 141 13.622 -13.881 3.171 1.00 0.00 H new ATOM 0 HA ILE A 141 15.308 -11.819 4.118 1.00 0.00 H new ATOM 0 HB ILE A 141 12.306 -12.091 3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 141 14.329 -10.400 2.184 1.00 0.00 H new ATOM 0 HG13 ILE A 141 14.056 -12.081 1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 141 12.209 -9.627 3.962 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.750 -10.406 5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.932 -9.605 4.406 1.00 0.00 H new ATOM 0 HD11 ILE A 141 12.605 -10.596 0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 141 11.621 -11.627 1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 141 11.898 -9.921 1.901 1.00 0.00 H new