USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -20:sc= 0.135 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.489 2.203 -1.383 1.00 0.00 N ATOM 121 CA VAL A 8 2.435 3.250 -1.726 1.00 0.00 C ATOM 122 C VAL A 8 3.493 3.391 -0.642 1.00 0.00 C ATOM 123 O VAL A 8 4.688 3.470 -0.930 1.00 0.00 O ATOM 124 CB VAL A 8 1.731 4.605 -1.925 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.712 5.649 -2.438 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.550 4.461 -2.873 1.00 0.00 C ATOM 0 HA VAL A 8 2.908 2.962 -2.665 1.00 0.00 H new ATOM 0 HB VAL A 8 1.353 4.940 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.195 6.599 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.520 5.774 -1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.125 5.323 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.066 5.429 -3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.901 4.101 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.165 3.750 -2.459 1.00 0.00 H new ATOM 136 N CYS A 9 3.046 3.410 0.610 1.00 0.00 N ATOM 137 CA CYS A 9 3.957 3.530 1.738 1.00 0.00 C ATOM 138 C CYS A 9 4.912 2.349 1.770 1.00 0.00 C ATOM 139 O CYS A 9 6.115 2.524 1.931 1.00 0.00 O ATOM 140 CB CYS A 9 3.181 3.621 3.053 1.00 0.00 C ATOM 141 SG CYS A 9 1.995 4.985 3.117 1.00 0.00 S ATOM 0 H CYS A 9 2.061 3.344 0.866 1.00 0.00 H new ATOM 0 HA CYS A 9 4.535 4.446 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.649 2.683 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.890 3.731 3.874 1.00 0.00 H new ATOM 0 HG CYS A 9 1.387 4.978 4.266 1.00 0.00 H new ATOM 147 N ARG A 10 4.378 1.143 1.589 1.00 0.00 N ATOM 148 CA ARG A 10 5.214 -0.052 1.574 1.00 0.00 C ATOM 149 C ARG A 10 6.363 0.150 0.610 1.00 0.00 C ATOM 150 O ARG A 10 7.519 -0.040 0.970 1.00 0.00 O ATOM 151 CB ARG A 10 4.398 -1.285 1.182 1.00 0.00 C ATOM 152 CG ARG A 10 5.206 -2.573 1.175 1.00 0.00 C ATOM 153 CD ARG A 10 4.304 -3.797 1.187 1.00 0.00 C ATOM 154 NE ARG A 10 4.825 -4.868 0.341 1.00 0.00 N ATOM 155 CZ ARG A 10 4.711 -4.888 -0.985 1.00 0.00 C ATOM 156 NH1 ARG A 10 4.100 -3.894 -1.620 1.00 0.00 N ATOM 157 NH2 ARG A 10 5.208 -5.902 -1.678 1.00 0.00 N ATOM 0 H ARG A 10 3.382 0.969 1.452 1.00 0.00 H new ATOM 0 HA ARG A 10 5.608 -0.219 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.563 -1.393 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.972 -1.128 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.844 -2.599 0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.864 -2.596 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.200 -4.161 2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.308 -3.517 0.845 1.00 0.00 H new ATOM 0 HE ARG A 10 5.304 -5.646 0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.716 -3.111 -1.091 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.015 -3.914 -2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.678 -6.668 -1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.120 -5.917 -2.694 1.00 0.00 H new ATOM 171 N LEU A 11 6.045 0.583 -0.603 1.00 0.00 N ATOM 172 CA LEU A 11 7.073 0.856 -1.592 1.00 0.00 C ATOM 173 C LEU A 11 8.134 1.753 -0.963 1.00 0.00 C ATOM 174 O LEU A 11 9.324 1.614 -1.231 1.00 0.00 O ATOM 175 CB LEU A 11 6.461 1.524 -2.828 1.00 0.00 C ATOM 176 CG LEU A 11 7.451 2.229 -3.759 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.573 1.285 -4.167 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.736 2.769 -4.987 1.00 0.00 C ATOM 0 H LEU A 11 5.091 0.751 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 11 7.533 -0.079 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.928 0.766 -3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.721 2.252 -2.496 1.00 0.00 H new ATOM 0 HG LEU A 11 7.890 3.068 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.265 1.807 -4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.106 0.947 -3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.153 0.424 -4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.455 3.267 -5.637 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.268 1.946 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.971 3.482 -4.679 1.00 0.00 H new ATOM 190 N VAL A 12 7.680 2.661 -0.101 1.00 0.00 N ATOM 191 CA VAL A 12 8.574 3.575 0.595 1.00 0.00 C ATOM 192 C VAL A 12 9.317 2.859 1.721 1.00 0.00 C ATOM 193 O VAL A 12 10.542 2.740 1.692 1.00 0.00 O ATOM 194 CB VAL A 12 7.811 4.778 1.181 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.786 5.821 1.706 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.883 5.382 0.138 1.00 0.00 C ATOM 0 H VAL A 12 6.694 2.781 0.131 1.00 0.00 H new ATOM 0 HA VAL A 12 9.291 3.938 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 12 7.202 4.429 2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.231 6.664 2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.405 5.380 2.487 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.422 6.167 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.353 6.230 0.571 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.468 5.718 -0.718 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.163 4.631 -0.187 1.00 0.00 H new ATOM 206 N LEU A 13 8.566 2.381 2.711 1.00 0.00 N ATOM 207 CA LEU A 13 9.146 1.673 3.846 1.00 0.00 C ATOM 208 C LEU A 13 9.977 0.483 3.377 1.00 0.00 C ATOM 209 O LEU A 13 11.165 0.385 3.684 1.00 0.00 O ATOM 210 CB LEU A 13 8.044 1.197 4.795 1.00 0.00 C ATOM 211 CG LEU A 13 8.528 0.377 5.991 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.099 1.289 7.067 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.393 -0.467 6.552 1.00 0.00 C ATOM 0 H LEU A 13 7.551 2.473 2.748 1.00 0.00 H new ATOM 0 HA LEU A 13 9.800 2.364 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.504 2.068 5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.331 0.598 4.228 1.00 0.00 H new ATOM 0 HG LEU A 13 9.319 -0.292 5.653 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.439 0.688 7.911 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.940 1.850 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.328 1.983 7.403 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.755 -1.044 7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.581 0.184 6.875 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.029 -1.146 5.781 1.00 0.00 H new ATOM 225 N ARG A 14 9.349 -0.418 2.625 1.00 0.00 N ATOM 226 CA ARG A 14 10.042 -1.593 2.110 1.00 0.00 C ATOM 227 C ARG A 14 11.306 -1.175 1.371 1.00 0.00 C ATOM 228 O ARG A 14 12.332 -1.854 1.438 1.00 0.00 O ATOM 229 CB ARG A 14 9.126 -2.406 1.183 1.00 0.00 C ATOM 230 CG ARG A 14 9.016 -1.851 -0.231 1.00 0.00 C ATOM 231 CD ARG A 14 10.064 -2.448 -1.154 1.00 0.00 C ATOM 232 NE ARG A 14 10.429 -1.526 -2.226 1.00 0.00 N ATOM 233 CZ ARG A 14 11.060 -1.892 -3.339 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.407 -3.160 -3.526 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.344 -0.989 -4.267 1.00 0.00 N ATOM 0 H ARG A 14 8.366 -0.356 2.360 1.00 0.00 H new ATOM 0 HA ARG A 14 10.319 -2.225 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.497 -3.430 1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.130 -2.449 1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.022 -2.059 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.129 -0.767 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.952 -2.705 -0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.684 -3.374 -1.585 1.00 0.00 H new ATOM 0 HE ARG A 14 10.186 -0.542 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.190 -3.858 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.890 -3.436 -4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.079 -0.014 -4.128 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.828 -1.269 -5.120 1.00 0.00 H new ATOM 249 N CYS A 15 11.229 -0.044 0.677 1.00 0.00 N ATOM 250 CA CYS A 15 12.384 0.467 -0.060 1.00 0.00 C ATOM 251 C CYS A 15 13.376 1.126 0.891 1.00 0.00 C ATOM 252 O CYS A 15 14.578 1.157 0.627 1.00 0.00 O ATOM 253 CB CYS A 15 11.949 1.468 -1.132 1.00 0.00 C ATOM 254 SG CYS A 15 13.318 2.224 -2.041 1.00 0.00 S ATOM 0 H CYS A 15 10.390 0.532 0.608 1.00 0.00 H new ATOM 0 HA CYS A 15 12.869 -0.378 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.293 0.962 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.362 2.256 -0.660 1.00 0.00 H new ATOM 0 HG CYS A 15 14.412 2.116 -1.347 1.00 0.00 H new ATOM 260 N SER A 16 12.864 1.657 1.996 1.00 0.00 N ATOM 261 CA SER A 16 13.702 2.319 2.985 1.00 0.00 C ATOM 262 C SER A 16 14.686 1.336 3.612 1.00 0.00 C ATOM 263 O SER A 16 14.228 0.331 4.194 1.00 0.00 O ATOM 264 CB SER A 16 12.838 2.960 4.071 1.00 0.00 C ATOM 265 OG SER A 16 12.592 4.327 3.787 1.00 0.00 O ATOM 266 OXT SER A 16 15.908 1.580 3.515 1.00 0.00 O ATOM 0 H SER A 16 11.871 1.641 2.228 1.00 0.00 H new ATOM 0 HA SER A 16 14.271 3.099 2.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.891 2.426 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.336 2.870 5.036 1.00 0.00 H new ATOM 0 HG SER A 16 12.036 4.713 4.495 1.00 0.00 H new