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 8.909 -21.921 -7.568 1.00 0.00 N ATOM 125 CA LEU A 132 8.439 -21.409 -6.287 1.00 0.00 C ATOM 126 C LEU A 132 9.537 -20.603 -5.598 1.00 0.00 C ATOM 127 O LEU A 132 9.259 -19.748 -4.757 1.00 0.00 O ATOM 128 CB LEU A 132 8.015 -22.570 -5.386 1.00 0.00 C ATOM 129 CG LEU A 132 6.488 -22.633 -5.318 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.922 -22.804 -6.728 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.066 -23.822 -4.452 1.00 0.00 C ATOM 0 HA LEU A 132 7.584 -20.758 -6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 132 8.411 -23.508 -5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.429 -22.438 -4.386 1.00 0.00 H new ATOM 0 HG LEU A 132 6.105 -21.711 -4.882 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.834 -22.849 -6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 132 6.223 -21.958 -7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 132 6.305 -23.727 -7.164 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.978 -23.868 -4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.449 -24.744 -4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.470 -23.702 -3.447 1.00 0.00 H new ATOM 143 N GLY A 133 10.783 -20.881 -5.962 1.00 0.00 N ATOM 144 CA GLY A 133 11.917 -20.175 -5.373 1.00 0.00 C ATOM 145 C GLY A 133 11.626 -18.684 -5.242 1.00 0.00 C ATOM 146 O GLY A 133 12.274 -17.981 -4.467 1.00 0.00 O ATOM 0 H GLY A 133 11.034 -21.584 -6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 133 12.140 -20.593 -4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.803 -20.323 -5.991 1.00 0.00 H new ATOM 150 N SER A 134 10.651 -18.205 -6.007 1.00 0.00 N ATOM 151 CA SER A 134 10.286 -16.793 -5.971 1.00 0.00 C ATOM 152 C SER A 134 9.688 -16.424 -4.616 1.00 0.00 C ATOM 153 O SER A 134 10.306 -15.707 -3.831 1.00 0.00 O ATOM 154 CB SER A 134 9.276 -16.486 -7.076 1.00 0.00 C ATOM 155 OG SER A 134 8.551 -15.311 -6.737 1.00 0.00 O ATOM 0 H SER A 134 10.102 -18.769 -6.656 1.00 0.00 H new ATOM 0 HA SER A 134 11.188 -16.202 -6.128 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.791 -16.348 -8.027 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.592 -17.325 -7.203 1.00 0.00 H new ATOM 0 HG SER A 134 7.903 -15.111 -7.445 1.00 0.00 H new ATOM 161 N LEU A 135 8.482 -16.916 -4.351 1.00 0.00 N ATOM 162 CA LEU A 135 7.814 -16.628 -3.087 1.00 0.00 C ATOM 163 C LEU A 135 8.560 -17.273 -1.924 1.00 0.00 C ATOM 164 O LEU A 135 8.469 -16.816 -0.785 1.00 0.00 O ATOM 165 CB LEU A 135 6.370 -17.140 -3.119 1.00 0.00 C ATOM 166 CG LEU A 135 6.266 -18.350 -4.051 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.113 -19.245 -3.595 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.003 -17.876 -5.484 1.00 0.00 C ATOM 0 H LEU A 135 7.951 -17.510 -4.988 1.00 0.00 H new ATOM 0 HA LEU A 135 7.808 -15.547 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.051 -17.416 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 135 5.702 -16.349 -3.460 1.00 0.00 H new ATOM 0 HG LEU A 135 7.200 -18.910 -4.020 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.038 -20.107 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.298 -19.586 -2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.181 -18.681 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.929 -18.739 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.070 -17.314 -5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.823 -17.237 -5.812 1.00 0.00 H new ATOM 180 N LEU A 136 9.297 -18.340 -2.218 1.00 0.00 N ATOM 181 CA LEU A 136 10.055 -19.040 -1.187 1.00 0.00 C ATOM 182 C LEU A 136 11.140 -18.135 -0.614 1.00 0.00 C ATOM 183 O LEU A 136 11.642 -18.369 0.486 1.00 0.00 O ATOM 184 CB LEU A 136 10.696 -20.299 -1.772 1.00 0.00 C ATOM 185 CG LEU A 136 10.301 -21.513 -0.930 1.00 0.00 C ATOM 186 CD1 LEU A 136 8.802 -21.780 -1.088 1.00 0.00 C ATOM 187 CD2 LEU A 136 11.088 -22.737 -1.402 1.00 0.00 C ATOM 0 H LEU A 136 9.385 -18.736 -3.154 1.00 0.00 H new ATOM 0 HA LEU A 136 9.370 -19.320 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 136 10.373 -20.438 -2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 136 11.781 -20.193 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 136 10.526 -21.316 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 136 8.521 -22.645 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 136 8.240 -20.908 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.576 -21.977 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 136 10.808 -23.603 -0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 136 10.862 -22.933 -2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 136 12.156 -22.549 -1.290 1.00 0.00 H new ATOM 199 N ILE A 137 11.499 -17.098 -1.366 1.00 0.00 N ATOM 200 CA ILE A 137 12.526 -16.163 -0.922 1.00 0.00 C ATOM 201 C ILE A 137 12.037 -15.357 0.278 1.00 0.00 C ATOM 202 O ILE A 137 12.835 -14.800 1.029 1.00 0.00 O ATOM 203 CB ILE A 137 12.894 -15.213 -2.061 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.309 -14.670 -1.836 1.00 0.00 C ATOM 205 CG2 ILE A 137 11.903 -14.049 -2.097 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.322 -15.583 -2.527 1.00 0.00 C ATOM 0 H ILE A 137 11.097 -16.886 -2.279 1.00 0.00 H new ATOM 0 HA ILE A 137 13.406 -16.734 -0.626 1.00 0.00 H new ATOM 0 HB ILE A 137 12.856 -15.751 -3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.388 -13.657 -2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.523 -14.614 -0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 137 12.166 -13.372 -2.910 1.00 0.00 H new ATOM 0 HG22 ILE A 137 10.896 -14.434 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 137 11.940 -13.511 -1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 137 16.329 -15.197 -2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.249 -16.588 -2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.112 -15.616 -3.596 1.00 0.00 H new ATOM 218 N ALA A 138 10.720 -15.300 0.448 1.00 0.00 N ATOM 219 CA ALA A 138 10.135 -14.559 1.560 1.00 0.00 C ATOM 220 C ALA A 138 10.696 -15.055 2.888 1.00 0.00 C ATOM 221 O ALA A 138 10.631 -14.355 3.900 1.00 0.00 O ATOM 222 CB ALA A 138 8.614 -14.721 1.554 1.00 0.00 C ATOM 0 H ALA A 138 10.042 -15.754 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 138 10.388 -13.505 1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.186 -14.165 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.211 -14.338 0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.360 -15.776 1.654 1.00 0.00 H new ATOM 228 N GLY A 139 11.247 -16.264 2.878 1.00 0.00 N ATOM 229 CA GLY A 139 11.815 -16.844 4.090 1.00 0.00 C ATOM 230 C GLY A 139 13.218 -16.301 4.348 1.00 0.00 C ATOM 231 O GLY A 139 13.696 -16.302 5.482 1.00 0.00 O ATOM 0 H GLY A 139 11.312 -16.858 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.172 -16.620 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.852 -17.929 3.996 1.00 0.00 H new ATOM 235 N CYS A 140 13.870 -15.838 3.287 1.00 0.00 N ATOM 236 CA CYS A 140 15.218 -15.294 3.411 1.00 0.00 C ATOM 237 C CYS A 140 15.207 -14.017 4.244 1.00 0.00 C ATOM 238 O CYS A 140 16.237 -13.601 4.775 1.00 0.00 O ATOM 239 CB CYS A 140 15.791 -14.996 2.023 1.00 0.00 C ATOM 240 SG CYS A 140 15.886 -16.530 1.067 1.00 0.00 S ATOM 0 H CYS A 140 13.492 -15.828 2.340 1.00 0.00 H new ATOM 0 HA CYS A 140 15.843 -16.034 3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.162 -14.271 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.781 -14.550 2.115 1.00 0.00 H new ATOM 0 HG CYS A 140 16.370 -16.277 -0.113 1.00 0.00 H new ATOM 246 N ILE A 141 14.037 -13.398 4.355 1.00 0.00 N ATOM 247 CA ILE A 141 13.903 -12.167 5.127 1.00 0.00 C ATOM 248 C ILE A 141 14.196 -12.426 6.601 1.00 0.00 C ATOM 249 O ILE A 141 14.560 -11.512 7.341 1.00 0.00 O ATOM 250 CB ILE A 141 12.488 -11.608 4.976 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.224 -11.279 3.505 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.351 -10.336 5.814 1.00 0.00 C ATOM 253 CD1 ILE A 141 10.726 -11.051 3.293 1.00 0.00 C ATOM 0 H ILE A 141 13.173 -13.725 3.924 1.00 0.00 H new ATOM 0 HA ILE A 141 14.622 -11.441 4.747 1.00 0.00 H new ATOM 0 HB ILE A 141 11.766 -12.349 5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 141 12.783 -10.389 3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.572 -12.095 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.342 -9.937 5.707 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.540 -10.569 6.862 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.073 -9.595 5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 141 10.538 -10.817 2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 141 10.178 -11.953 3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 141 10.393 -10.221 3.916 1.00 0.00 H new