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 180:sc= 0 USER MOD Single : A 16 SER OG : rot 94:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.481 2.303 -1.363 1.00 0.00 N ATOM 121 CA VAL A 8 2.356 3.411 -1.693 1.00 0.00 C ATOM 122 C VAL A 8 3.463 3.536 -0.657 1.00 0.00 C ATOM 123 O VAL A 8 4.650 3.452 -0.981 1.00 0.00 O ATOM 124 CB VAL A 8 1.582 4.741 -1.776 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.493 5.860 -2.261 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.369 4.601 -2.682 1.00 0.00 C ATOM 0 HA VAL A 8 2.789 3.204 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 8 1.230 4.997 -0.776 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.929 6.791 -2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.325 5.978 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.878 5.613 -3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.163 5.551 -2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.694 4.319 -3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.294 3.832 -2.286 1.00 0.00 H new ATOM 136 N CYS A 9 3.068 3.719 0.598 1.00 0.00 N ATOM 137 CA CYS A 9 4.028 3.836 1.684 1.00 0.00 C ATOM 138 C CYS A 9 4.865 2.570 1.797 1.00 0.00 C ATOM 139 O CYS A 9 5.949 2.589 2.371 1.00 0.00 O ATOM 140 CB CYS A 9 3.314 4.119 3.008 1.00 0.00 C ATOM 141 SG CYS A 9 3.103 5.878 3.371 1.00 0.00 S ATOM 0 H CYS A 9 2.092 3.789 0.886 1.00 0.00 H new ATOM 0 HA CYS A 9 4.691 4.672 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.334 3.643 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.877 3.657 3.818 1.00 0.00 H new ATOM 0 HG CYS A 9 2.488 6.016 4.508 1.00 0.00 H new ATOM 147 N ARG A 10 4.368 1.472 1.227 1.00 0.00 N ATOM 148 CA ARG A 10 5.099 0.213 1.250 1.00 0.00 C ATOM 149 C ARG A 10 6.356 0.350 0.425 1.00 0.00 C ATOM 150 O ARG A 10 7.454 0.252 0.953 1.00 0.00 O ATOM 151 CB ARG A 10 4.230 -0.931 0.721 1.00 0.00 C ATOM 152 CG ARG A 10 4.820 -2.310 0.974 1.00 0.00 C ATOM 153 CD ARG A 10 4.932 -2.604 2.461 1.00 0.00 C ATOM 154 NE ARG A 10 4.820 -4.033 2.747 1.00 0.00 N ATOM 155 CZ ARG A 10 5.118 -4.578 3.924 1.00 0.00 C ATOM 156 NH1 ARG A 10 5.545 -3.820 4.927 1.00 0.00 N ATOM 157 NH2 ARG A 10 4.987 -5.886 4.100 1.00 0.00 N ATOM 0 H ARG A 10 3.468 1.432 0.748 1.00 0.00 H new ATOM 0 HA ARG A 10 5.368 -0.023 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.246 -0.875 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.083 -0.799 -0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.196 -3.067 0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.806 -2.375 0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.887 -2.234 2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.151 -2.065 2.997 1.00 0.00 H new ATOM 0 HE ARG A 10 4.495 -4.648 2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.646 -2.813 4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.772 -4.244 5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.658 -6.473 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.215 -6.305 5.002 1.00 0.00 H new ATOM 171 N LEU A 11 6.203 0.614 -0.865 1.00 0.00 N ATOM 172 CA LEU A 11 7.364 0.796 -1.721 1.00 0.00 C ATOM 173 C LEU A 11 8.353 1.737 -1.036 1.00 0.00 C ATOM 174 O LEU A 11 9.563 1.605 -1.188 1.00 0.00 O ATOM 175 CB LEU A 11 6.948 1.353 -3.090 1.00 0.00 C ATOM 176 CG LEU A 11 6.684 2.861 -3.134 1.00 0.00 C ATOM 177 CD1 LEU A 11 7.893 3.600 -3.686 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.446 3.163 -3.968 1.00 0.00 C ATOM 0 H LEU A 11 5.302 0.706 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 11 7.841 -0.170 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.730 1.117 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.046 0.834 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 11 6.506 3.208 -2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.686 4.670 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.757 3.411 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.104 3.249 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.274 4.239 -3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.595 2.801 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.581 2.666 -3.529 1.00 0.00 H new ATOM 190 N VAL A 12 7.812 2.680 -0.264 1.00 0.00 N ATOM 191 CA VAL A 12 8.631 3.645 0.457 1.00 0.00 C ATOM 192 C VAL A 12 9.223 3.055 1.737 1.00 0.00 C ATOM 193 O VAL A 12 10.379 3.319 2.072 1.00 0.00 O ATOM 194 CB VAL A 12 7.825 4.907 0.816 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.738 5.982 1.388 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.075 5.426 -0.402 1.00 0.00 C ATOM 0 H VAL A 12 6.808 2.793 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 12 9.447 3.912 -0.215 1.00 0.00 H new ATOM 0 HB VAL A 12 7.093 4.643 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.149 6.865 1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.223 5.606 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.496 6.246 0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.511 6.318 -0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.787 5.673 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.389 4.659 -0.761 1.00 0.00 H new ATOM 206 N LEU A 13 8.431 2.267 2.451 1.00 0.00 N ATOM 207 CA LEU A 13 8.882 1.653 3.697 1.00 0.00 C ATOM 208 C LEU A 13 9.707 0.405 3.415 1.00 0.00 C ATOM 209 O LEU A 13 10.833 0.269 3.891 1.00 0.00 O ATOM 210 CB LEU A 13 7.684 1.297 4.580 1.00 0.00 C ATOM 211 CG LEU A 13 7.929 1.421 6.084 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.154 0.619 6.494 1.00 0.00 C ATOM 213 CD2 LEU A 13 8.090 2.882 6.478 1.00 0.00 C ATOM 0 H LEU A 13 7.472 2.036 2.190 1.00 0.00 H new ATOM 0 HA LEU A 13 9.509 2.373 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.848 1.942 4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.381 0.273 4.360 1.00 0.00 H new ATOM 0 HG LEU A 13 7.064 1.016 6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.312 0.720 7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.001 -0.431 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.029 0.993 5.962 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.264 2.952 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.938 3.311 5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.184 3.430 6.220 1.00 0.00 H new ATOM 225 N ARG A 14 9.139 -0.500 2.627 1.00 0.00 N ATOM 226 CA ARG A 14 9.822 -1.735 2.267 1.00 0.00 C ATOM 227 C ARG A 14 11.143 -1.418 1.587 1.00 0.00 C ATOM 228 O ARG A 14 12.135 -2.123 1.774 1.00 0.00 O ATOM 229 CB ARG A 14 8.945 -2.592 1.347 1.00 0.00 C ATOM 230 CG ARG A 14 8.694 -1.970 -0.018 1.00 0.00 C ATOM 231 CD ARG A 14 9.540 -2.620 -1.099 1.00 0.00 C ATOM 232 NE ARG A 14 9.821 -1.696 -2.196 1.00 0.00 N ATOM 233 CZ ARG A 14 10.232 -2.079 -3.402 1.00 0.00 C ATOM 234 NH1 ARG A 14 10.414 -3.366 -3.672 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.463 -1.173 -4.342 1.00 0.00 N ATOM 0 H ARG A 14 8.207 -0.401 2.225 1.00 0.00 H new ATOM 0 HA ARG A 14 10.017 -2.301 3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.419 -3.564 1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.987 -2.770 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.639 -2.069 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.914 -0.903 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.478 -2.967 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.023 -3.498 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 14 9.694 -0.698 -2.027 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.239 -4.068 -2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.729 -3.653 -4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.326 -0.183 -4.140 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.778 -1.466 -5.267 1.00 0.00 H new ATOM 249 N CYS A 15 11.157 -0.342 0.804 1.00 0.00 N ATOM 250 CA CYS A 15 12.379 0.064 0.112 1.00 0.00 C ATOM 251 C CYS A 15 13.254 0.928 1.016 1.00 0.00 C ATOM 252 O CYS A 15 14.471 0.994 0.838 1.00 0.00 O ATOM 253 CB CYS A 15 12.060 0.821 -1.175 1.00 0.00 C ATOM 254 SG CYS A 15 13.462 0.976 -2.306 1.00 0.00 S ATOM 0 H CYS A 15 10.349 0.257 0.634 1.00 0.00 H new ATOM 0 HA CYS A 15 12.925 -0.844 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.245 0.313 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.702 1.818 -0.918 1.00 0.00 H new ATOM 0 HG CYS A 15 13.093 1.630 -3.367 1.00 0.00 H new ATOM 260 N SER A 16 12.629 1.590 1.985 1.00 0.00 N ATOM 261 CA SER A 16 13.354 2.450 2.916 1.00 0.00 C ATOM 262 C SER A 16 14.442 1.669 3.646 1.00 0.00 C ATOM 263 O SER A 16 14.099 0.899 4.569 1.00 0.00 O ATOM 264 CB SER A 16 12.387 3.071 3.927 1.00 0.00 C ATOM 265 OG SER A 16 12.052 4.400 3.566 1.00 0.00 O ATOM 266 OXT SER A 16 15.628 1.832 3.291 1.00 0.00 O ATOM 0 H SER A 16 11.623 1.548 2.146 1.00 0.00 H new ATOM 0 HA SER A 16 13.829 3.246 2.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.481 2.468 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.839 3.064 4.919 1.00 0.00 H new ATOM 0 HG SER A 16 11.224 4.398 3.042 1.00 0.00 H new