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 80:sc= 0.211 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.122 -19.364 -6.174 1.00 0.00 N ATOM 125 CA LEU A 132 6.811 -20.365 -5.369 1.00 0.00 C ATOM 126 C LEU A 132 8.303 -20.057 -5.293 1.00 0.00 C ATOM 127 O LEU A 132 8.946 -20.304 -4.271 1.00 0.00 O ATOM 128 CB LEU A 132 6.607 -21.754 -5.977 1.00 0.00 C ATOM 129 CG LEU A 132 5.614 -22.544 -5.123 1.00 0.00 C ATOM 130 CD1 LEU A 132 4.285 -21.789 -5.055 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.384 -23.920 -5.751 1.00 0.00 C ATOM 0 HA LEU A 132 6.395 -20.343 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 132 6.235 -21.665 -6.998 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.559 -22.283 -6.030 1.00 0.00 H new ATOM 0 HG LEU A 132 6.016 -22.664 -4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 132 3.577 -22.352 -4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 132 4.446 -20.808 -4.609 1.00 0.00 H new ATOM 0 HD13 LEU A 132 3.883 -21.669 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.676 -24.484 -5.143 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.982 -23.798 -6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.330 -24.460 -5.801 1.00 0.00 H new ATOM 143 N GLY A 133 8.847 -19.515 -6.377 1.00 0.00 N ATOM 144 CA GLY A 133 10.266 -19.177 -6.420 1.00 0.00 C ATOM 145 C GLY A 133 10.594 -18.076 -5.419 1.00 0.00 C ATOM 146 O GLY A 133 11.583 -18.160 -4.691 1.00 0.00 O ATOM 0 H GLY A 133 8.332 -19.301 -7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.862 -20.063 -6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.536 -18.853 -7.425 1.00 0.00 H new ATOM 150 N SER A 134 9.759 -17.043 -5.387 1.00 0.00 N ATOM 151 CA SER A 134 9.970 -15.929 -4.469 1.00 0.00 C ATOM 152 C SER A 134 9.786 -16.381 -3.026 1.00 0.00 C ATOM 153 O SER A 134 10.264 -15.732 -2.095 1.00 0.00 O ATOM 154 CB SER A 134 8.987 -14.801 -4.782 1.00 0.00 C ATOM 155 OG SER A 134 7.784 -15.014 -4.054 1.00 0.00 O ATOM 0 H SER A 134 8.935 -16.954 -5.982 1.00 0.00 H new ATOM 0 HA SER A 134 10.990 -15.567 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.422 -13.838 -4.514 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.778 -14.770 -5.851 1.00 0.00 H new ATOM 0 HG SER A 134 7.151 -14.292 -4.250 1.00 0.00 H new ATOM 161 N LEU A 135 9.091 -17.500 -2.845 1.00 0.00 N ATOM 162 CA LEU A 135 8.850 -18.031 -1.508 1.00 0.00 C ATOM 163 C LEU A 135 10.161 -18.481 -0.869 1.00 0.00 C ATOM 164 O LEU A 135 10.416 -18.210 0.304 1.00 0.00 O ATOM 165 CB LEU A 135 7.881 -19.218 -1.584 1.00 0.00 C ATOM 166 CG LEU A 135 6.741 -19.044 -0.574 1.00 0.00 C ATOM 167 CD1 LEU A 135 7.315 -18.844 0.831 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.892 -17.828 -0.959 1.00 0.00 C ATOM 0 H LEU A 135 8.688 -18.053 -3.601 1.00 0.00 H new ATOM 0 HA LEU A 135 8.411 -17.243 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.473 -19.299 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.416 -20.146 -1.382 1.00 0.00 H new ATOM 0 HG LEU A 135 6.118 -19.938 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 135 6.499 -18.721 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 135 7.910 -19.714 1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 135 7.945 -17.954 0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.082 -17.707 -0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 135 6.515 -16.934 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 135 5.473 -17.977 -1.954 1.00 0.00 H new ATOM 180 N LEU A 136 10.988 -19.168 -1.650 1.00 0.00 N ATOM 181 CA LEU A 136 12.270 -19.651 -1.151 1.00 0.00 C ATOM 182 C LEU A 136 13.178 -18.479 -0.789 1.00 0.00 C ATOM 183 O LEU A 136 13.819 -18.479 0.262 1.00 0.00 O ATOM 184 CB LEU A 136 12.954 -20.518 -2.214 1.00 0.00 C ATOM 185 CG LEU A 136 12.780 -22.004 -1.875 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.579 -22.353 -0.616 1.00 0.00 C ATOM 187 CD2 LEU A 136 11.297 -22.305 -1.636 1.00 0.00 C ATOM 0 H LEU A 136 10.795 -19.402 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 136 12.089 -20.248 -0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.527 -20.308 -3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 136 14.014 -20.271 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 136 13.146 -22.603 -2.709 1.00 0.00 H new ATOM 0 HD11 LEU A 136 13.449 -23.410 -0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 136 14.636 -22.146 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.222 -21.751 0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 136 11.174 -23.361 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 136 10.932 -21.699 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 136 10.728 -22.070 -2.536 1.00 0.00 H new ATOM 199 N ILE A 137 13.225 -17.482 -1.666 1.00 0.00 N ATOM 200 CA ILE A 137 14.059 -16.308 -1.430 1.00 0.00 C ATOM 201 C ILE A 137 13.516 -15.495 -0.257 1.00 0.00 C ATOM 202 O ILE A 137 14.254 -15.155 0.667 1.00 0.00 O ATOM 203 CB ILE A 137 14.098 -15.435 -2.684 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.355 -16.316 -3.909 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.222 -14.405 -2.554 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.473 -15.437 -5.155 1.00 0.00 C ATOM 0 H ILE A 137 12.700 -17.462 -2.540 1.00 0.00 H new ATOM 0 HA ILE A 137 15.068 -16.643 -1.190 1.00 0.00 H new ATOM 0 HB ILE A 137 13.144 -14.920 -2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.270 -16.892 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 137 13.542 -17.032 -4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.250 -13.782 -3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 137 15.042 -13.778 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 137 16.176 -14.920 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 137 14.656 -16.065 -6.027 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.547 -14.880 -5.297 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.301 -14.739 -5.031 1.00 0.00 H new ATOM 218 N ALA A 138 12.224 -15.187 -0.305 1.00 0.00 N ATOM 219 CA ALA A 138 11.595 -14.413 0.759 1.00 0.00 C ATOM 220 C ALA A 138 11.801 -15.091 2.110 1.00 0.00 C ATOM 221 O ALA A 138 11.858 -14.429 3.146 1.00 0.00 O ATOM 222 CB ALA A 138 10.097 -14.268 0.483 1.00 0.00 C ATOM 0 H ALA A 138 11.597 -15.459 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 138 12.057 -13.426 0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.634 -13.689 1.282 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.950 -13.756 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.638 -15.256 0.438 1.00 0.00 H new ATOM 228 N GLY A 139 11.915 -16.415 2.091 1.00 0.00 N ATOM 229 CA GLY A 139 12.114 -17.173 3.319 1.00 0.00 C ATOM 230 C GLY A 139 13.286 -16.613 4.120 1.00 0.00 C ATOM 231 O GLY A 139 13.208 -16.480 5.341 1.00 0.00 O ATOM 0 H GLY A 139 11.873 -16.982 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.207 -17.140 3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.299 -18.220 3.079 1.00 0.00 H new ATOM 235 N CYS A 140 14.369 -16.287 3.423 1.00 0.00 N ATOM 236 CA CYS A 140 15.552 -15.743 4.079 1.00 0.00 C ATOM 237 C CYS A 140 15.250 -14.373 4.678 1.00 0.00 C ATOM 238 O CYS A 140 15.672 -14.066 5.793 1.00 0.00 O ATOM 239 CB CYS A 140 16.698 -15.621 3.073 1.00 0.00 C ATOM 240 SG CYS A 140 16.665 -17.037 1.946 1.00 0.00 S ATOM 0 H CYS A 140 14.452 -16.389 2.412 1.00 0.00 H new ATOM 0 HA CYS A 140 15.844 -16.421 4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.605 -14.692 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.653 -15.582 3.597 1.00 0.00 H new ATOM 0 HG CYS A 140 15.758 -16.845 1.035 1.00 0.00 H new ATOM 246 N ILE A 141 14.518 -13.555 3.930 1.00 0.00 N ATOM 247 CA ILE A 141 14.166 -12.219 4.396 1.00 0.00 C ATOM 248 C ILE A 141 13.276 -12.301 5.633 1.00 0.00 C ATOM 249 O ILE A 141 13.418 -11.511 6.566 1.00 0.00 O ATOM 250 CB ILE A 141 13.436 -11.454 3.291 1.00 0.00 C ATOM 251 CG1 ILE A 141 14.455 -10.938 2.273 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.681 -10.272 3.900 1.00 0.00 C ATOM 253 CD1 ILE A 141 13.726 -10.482 1.007 1.00 0.00 C ATOM 0 H ILE A 141 14.159 -13.791 3.005 1.00 0.00 H new ATOM 0 HA ILE A 141 15.084 -11.692 4.656 1.00 0.00 H new ATOM 0 HB ILE A 141 12.729 -12.118 2.795 1.00 0.00 H new ATOM 0 HG12 ILE A 141 15.021 -10.109 2.698 1.00 0.00 H new ATOM 0 HG13 ILE A 141 15.172 -11.723 2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 141 12.161 -9.727 3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.956 -10.639 4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.387 -9.606 4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 141 14.452 -10.114 0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 141 13.179 -11.322 0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 141 13.027 -9.684 1.257 1.00 0.00 H new