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 -22:sc= 0.0658 USER MOD Single : A 16 SER OG : rot 60:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.589 2.193 -1.461 1.00 0.00 N ATOM 121 CA VAL A 8 2.550 3.212 -1.847 1.00 0.00 C ATOM 122 C VAL A 8 3.565 3.431 -0.735 1.00 0.00 C ATOM 123 O VAL A 8 4.750 3.636 -0.993 1.00 0.00 O ATOM 124 CB VAL A 8 1.857 4.550 -2.177 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.862 5.555 -2.719 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.722 4.336 -3.166 1.00 0.00 C ATOM 0 HA VAL A 8 3.058 2.857 -2.744 1.00 0.00 H new ATOM 0 HB VAL A 8 1.435 4.953 -1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.353 6.492 -2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.636 5.734 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.317 5.160 -3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.246 5.292 -3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.118 3.907 -4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.012 3.655 -2.735 1.00 0.00 H new ATOM 136 N CYS A 9 3.091 3.371 0.506 1.00 0.00 N ATOM 137 CA CYS A 9 3.961 3.549 1.660 1.00 0.00 C ATOM 138 C CYS A 9 4.850 2.332 1.845 1.00 0.00 C ATOM 139 O CYS A 9 5.968 2.449 2.333 1.00 0.00 O ATOM 140 CB CYS A 9 3.136 3.803 2.924 1.00 0.00 C ATOM 141 SG CYS A 9 1.902 5.112 2.748 1.00 0.00 S ATOM 0 H CYS A 9 2.112 3.201 0.736 1.00 0.00 H new ATOM 0 HA CYS A 9 4.593 4.419 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.632 2.879 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.811 4.062 3.740 1.00 0.00 H new ATOM 0 HG CYS A 9 1.254 5.251 3.867 1.00 0.00 H new ATOM 147 N ARG A 10 4.364 1.166 1.427 1.00 0.00 N ATOM 148 CA ARG A 10 5.153 -0.055 1.523 1.00 0.00 C ATOM 149 C ARG A 10 6.298 0.029 0.543 1.00 0.00 C ATOM 150 O ARG A 10 7.396 -0.439 0.816 1.00 0.00 O ATOM 151 CB ARG A 10 4.294 -1.290 1.246 1.00 0.00 C ATOM 152 CG ARG A 10 4.975 -2.598 1.619 1.00 0.00 C ATOM 153 CD ARG A 10 4.097 -3.796 1.299 1.00 0.00 C ATOM 154 NE ARG A 10 4.817 -4.815 0.540 1.00 0.00 N ATOM 155 CZ ARG A 10 5.049 -4.740 -0.768 1.00 0.00 C ATOM 156 NH1 ARG A 10 4.624 -3.694 -1.466 1.00 0.00 N ATOM 157 NH2 ARG A 10 5.710 -5.714 -1.381 1.00 0.00 N ATOM 0 H ARG A 10 3.436 1.043 1.022 1.00 0.00 H new ATOM 0 HA ARG A 10 5.543 -0.153 2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.360 -1.205 1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.035 -1.313 0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.919 -2.684 1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.213 -2.595 2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.725 -4.231 2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.228 -3.467 0.730 1.00 0.00 H new ATOM 0 HE ARG A 10 5.163 -5.633 1.042 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.116 -2.942 -1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.805 -3.642 -2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.040 -6.520 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.888 -5.657 -2.384 1.00 0.00 H new ATOM 171 N LEU A 11 6.049 0.677 -0.585 1.00 0.00 N ATOM 172 CA LEU A 11 7.087 0.873 -1.572 1.00 0.00 C ATOM 173 C LEU A 11 8.157 1.770 -0.961 1.00 0.00 C ATOM 174 O LEU A 11 9.345 1.604 -1.214 1.00 0.00 O ATOM 175 CB LEU A 11 6.507 1.506 -2.842 1.00 0.00 C ATOM 176 CG LEU A 11 7.537 2.063 -3.827 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.582 1.009 -4.162 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.852 2.556 -5.093 1.00 0.00 C ATOM 0 H LEU A 11 5.142 1.072 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 11 7.523 -0.085 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.904 0.758 -3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.834 2.313 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 11 8.040 2.908 -3.356 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.305 1.424 -4.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.095 0.703 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.095 0.144 -4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.600 2.949 -5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.322 1.729 -5.566 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.143 3.344 -4.840 1.00 0.00 H new ATOM 190 N VAL A 12 7.707 2.709 -0.128 1.00 0.00 N ATOM 191 CA VAL A 12 8.603 3.635 0.551 1.00 0.00 C ATOM 192 C VAL A 12 9.181 3.014 1.820 1.00 0.00 C ATOM 193 O VAL A 12 10.297 3.338 2.229 1.00 0.00 O ATOM 194 CB VAL A 12 7.880 4.946 0.917 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.862 5.965 1.472 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.147 5.507 -0.292 1.00 0.00 C ATOM 0 H VAL A 12 6.720 2.846 0.091 1.00 0.00 H new ATOM 0 HA VAL A 12 9.415 3.856 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 12 7.145 4.727 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.331 6.883 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.336 5.563 2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.624 6.181 0.723 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.643 6.433 -0.014 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.862 5.709 -1.090 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.411 4.782 -0.639 1.00 0.00 H new ATOM 206 N LEU A 13 8.415 2.119 2.435 1.00 0.00 N ATOM 207 CA LEU A 13 8.840 1.445 3.656 1.00 0.00 C ATOM 208 C LEU A 13 9.790 0.305 3.322 1.00 0.00 C ATOM 209 O LEU A 13 10.925 0.265 3.798 1.00 0.00 O ATOM 210 CB LEU A 13 7.626 0.906 4.414 1.00 0.00 C ATOM 211 CG LEU A 13 7.837 0.701 5.916 1.00 0.00 C ATOM 212 CD1 LEU A 13 7.000 1.687 6.717 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.504 -0.729 6.314 1.00 0.00 C ATOM 0 H LEU A 13 7.490 1.842 2.105 1.00 0.00 H new ATOM 0 HA LEU A 13 9.359 2.165 4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.793 1.594 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.334 -0.046 3.971 1.00 0.00 H new ATOM 0 HG LEU A 13 8.888 0.884 6.140 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.165 1.524 7.782 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.289 2.705 6.457 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.945 1.540 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.660 -0.854 7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.462 -0.941 6.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.150 -1.418 5.770 1.00 0.00 H new ATOM 225 N ARG A 14 9.322 -0.612 2.483 1.00 0.00 N ATOM 226 CA ARG A 14 10.134 -1.744 2.064 1.00 0.00 C ATOM 227 C ARG A 14 11.393 -1.240 1.377 1.00 0.00 C ATOM 228 O ARG A 14 12.462 -1.841 1.490 1.00 0.00 O ATOM 229 CB ARG A 14 9.345 -2.663 1.124 1.00 0.00 C ATOM 230 CG ARG A 14 9.170 -2.104 -0.281 1.00 0.00 C ATOM 231 CD ARG A 14 10.276 -2.571 -1.212 1.00 0.00 C ATOM 232 NE ARG A 14 10.552 -1.588 -2.257 1.00 0.00 N ATOM 233 CZ ARG A 14 11.204 -1.868 -3.384 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.649 -3.096 -3.614 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.411 -0.915 -4.283 1.00 0.00 N ATOM 0 H ARG A 14 8.385 -0.592 2.081 1.00 0.00 H new ATOM 0 HA ARG A 14 10.411 -2.323 2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.853 -3.625 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.362 -2.850 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.204 -2.415 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.163 -1.015 -0.241 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.183 -2.755 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.991 -3.518 -1.669 1.00 0.00 H new ATOM 0 HE ARG A 14 10.226 -0.632 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.493 -3.832 -2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.148 -3.304 -4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.071 0.031 -4.111 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.910 -1.128 -5.147 1.00 0.00 H new ATOM 249 N CYS A 15 11.260 -0.116 0.674 1.00 0.00 N ATOM 250 CA CYS A 15 12.404 0.477 -0.017 1.00 0.00 C ATOM 251 C CYS A 15 13.297 1.220 0.969 1.00 0.00 C ATOM 252 O CYS A 15 14.506 1.332 0.766 1.00 0.00 O ATOM 253 CB CYS A 15 11.945 1.433 -1.117 1.00 0.00 C ATOM 254 SG CYS A 15 13.298 2.192 -2.046 1.00 0.00 S ATOM 0 H CYS A 15 10.384 0.396 0.568 1.00 0.00 H new ATOM 0 HA CYS A 15 12.972 -0.333 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.302 0.891 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.339 2.221 -0.670 1.00 0.00 H new ATOM 0 HG CYS A 15 14.384 2.163 -1.332 1.00 0.00 H new ATOM 260 N SER A 16 12.692 1.729 2.038 1.00 0.00 N ATOM 261 CA SER A 16 13.429 2.464 3.057 1.00 0.00 C ATOM 262 C SER A 16 14.500 1.585 3.695 1.00 0.00 C ATOM 263 O SER A 16 14.370 0.345 3.617 1.00 0.00 O ATOM 264 CB SER A 16 12.473 2.986 4.131 1.00 0.00 C ATOM 265 OG SER A 16 12.047 4.305 3.836 1.00 0.00 O ATOM 266 OXT SER A 16 15.461 2.144 4.265 1.00 0.00 O ATOM 0 H SER A 16 11.692 1.645 2.220 1.00 0.00 H new ATOM 0 HA SER A 16 13.920 3.310 2.576 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.607 2.328 4.202 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.967 2.969 5.102 1.00 0.00 H new ATOM 0 HG SER A 16 11.591 4.315 2.969 1.00 0.00 H new