USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 8 TYR OH : rot 180:sc= -0.119 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.068 1.187 1.428 1.00 0.00 N ATOM 104 CA VAL A 6 -1.833 1.987 0.221 1.00 0.00 C ATOM 105 C VAL A 6 -1.162 3.324 0.553 1.00 0.00 C ATOM 106 O VAL A 6 0.063 3.435 0.513 1.00 0.00 O ATOM 107 CB VAL A 6 -3.139 2.202 -0.601 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.368 2.290 0.296 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.039 3.427 -1.504 1.00 0.00 C ATOM 0 HA VAL A 6 -1.147 1.417 -0.406 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.257 1.325 -1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.256 2.440 -0.318 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.471 1.365 0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.257 3.128 0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.968 3.545 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.866 4.315 -0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.211 3.298 -2.201 1.00 0.00 H new ATOM 119 N CYS A 7 -1.959 4.325 0.881 1.00 0.00 N ATOM 120 CA CYS A 7 -1.434 5.641 1.223 1.00 0.00 C ATOM 121 C CYS A 7 -2.535 6.546 1.764 1.00 0.00 C ATOM 122 O CYS A 7 -3.484 6.879 1.055 1.00 0.00 O ATOM 123 CB CYS A 7 -0.775 6.296 0.006 1.00 0.00 C ATOM 124 SG CYS A 7 -0.026 7.918 0.363 1.00 0.00 S ATOM 0 H CYS A 7 -2.976 4.254 0.919 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.682 5.504 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.006 5.628 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.521 6.415 -0.780 1.00 0.00 H new ATOM 129 N TYR A 8 -2.399 6.943 3.026 1.00 0.00 N ATOM 130 CA TYR A 8 -3.379 7.811 3.665 1.00 0.00 C ATOM 131 C TYR A 8 -2.691 8.896 4.487 1.00 0.00 C ATOM 132 O TYR A 8 -1.548 8.733 4.921 1.00 0.00 O ATOM 133 CB TYR A 8 -4.310 6.993 4.560 1.00 0.00 C ATOM 134 CG TYR A 8 -4.995 5.853 3.840 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.582 6.044 2.596 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.054 4.584 4.404 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.209 5.005 1.935 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.679 3.540 3.749 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.254 3.757 2.515 1.00 0.00 C ATOM 140 OH TYR A 8 -6.878 2.720 1.860 1.00 0.00 O ATOM 0 H TYR A 8 -1.618 6.676 3.626 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.967 8.290 2.882 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.737 6.592 5.396 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.068 7.653 4.981 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.548 7.021 2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.604 4.411 5.370 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.661 5.171 0.968 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.717 2.560 4.201 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.820 1.907 2.404 1.00 0.00 H new ATOM 150 N ARG A 9 -3.397 10.006 4.698 1.00 0.00 N ATOM 151 CA ARG A 9 -2.865 11.127 5.467 1.00 0.00 C ATOM 152 C ARG A 9 -1.689 11.779 4.747 1.00 0.00 C ATOM 153 O ARG A 9 -1.762 12.938 4.339 1.00 0.00 O ATOM 154 CB ARG A 9 -2.433 10.658 6.860 1.00 0.00 C ATOM 155 CG ARG A 9 -3.211 11.315 7.991 1.00 0.00 C ATOM 156 CD ARG A 9 -4.428 10.492 8.380 1.00 0.00 C ATOM 157 NE ARG A 9 -4.067 9.317 9.169 1.00 0.00 N ATOM 158 CZ ARG A 9 -4.953 8.531 9.778 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.252 8.792 9.692 1.00 0.00 N ATOM 160 NH2 ARG A 9 -4.537 7.483 10.475 1.00 0.00 N ATOM 0 H ARG A 9 -4.343 10.152 4.345 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.656 11.870 5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.556 9.577 6.925 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.371 10.866 6.991 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.561 11.438 8.858 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.527 12.312 7.685 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.118 11.113 8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.954 10.176 7.479 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.078 9.085 9.259 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.576 9.598 9.157 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.926 8.186 10.161 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.540 7.280 10.544 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.214 6.880 10.942 1.00 0.00 H new ATOM 174 N GLY A 10 -0.607 11.026 4.596 1.00 0.00 N ATOM 175 CA GLY A 10 0.572 11.545 3.927 1.00 0.00 C ATOM 176 C GLY A 10 1.562 10.461 3.532 1.00 0.00 C ATOM 177 O GLY A 10 2.319 10.626 2.577 1.00 0.00 O ATOM 0 H GLY A 10 -0.524 10.064 4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.265 12.090 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.069 12.260 4.583 1.00 0.00 H new ATOM 181 N ILE A 11 1.564 9.350 4.269 1.00 0.00 N ATOM 182 CA ILE A 11 2.473 8.249 3.984 1.00 0.00 C ATOM 183 C ILE A 11 1.844 7.253 3.011 1.00 0.00 C ATOM 184 O ILE A 11 0.637 7.012 3.051 1.00 0.00 O ATOM 185 CB ILE A 11 2.897 7.527 5.293 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.422 7.511 5.425 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.342 6.108 5.359 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.134 7.046 4.174 1.00 0.00 C ATOM 0 H ILE A 11 0.946 9.193 5.065 1.00 0.00 H new ATOM 0 HA ILE A 11 3.363 8.669 3.516 1.00 0.00 H new ATOM 0 HB ILE A 11 2.476 8.085 6.129 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.767 8.514 5.678 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.700 6.860 6.254 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.660 5.636 6.289 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.253 6.141 5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.716 5.531 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.211 7.061 4.342 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.818 6.031 3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.887 7.711 3.346 1.00 0.00 H new ATOM 200 N CYS A 12 2.667 6.675 2.141 1.00 0.00 N ATOM 201 CA CYS A 12 2.186 5.704 1.164 1.00 0.00 C ATOM 202 C CYS A 12 2.869 4.354 1.351 1.00 0.00 C ATOM 203 O CYS A 12 4.020 4.169 0.957 1.00 0.00 O ATOM 204 CB CYS A 12 2.422 6.208 -0.262 1.00 0.00 C ATOM 205 SG CYS A 12 1.763 7.874 -0.598 1.00 0.00 S ATOM 0 H CYS A 12 3.669 6.862 2.093 1.00 0.00 H new ATOM 0 HA CYS A 12 1.115 5.579 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.494 6.209 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.969 5.505 -0.961 1.00 0.00 H new ATOM 210 N TYR A 13 2.148 3.414 1.949 1.00 0.00 N ATOM 211 CA TYR A 13 2.677 2.077 2.183 1.00 0.00 C ATOM 212 C TYR A 13 1.617 1.019 1.887 1.00 0.00 C ATOM 213 O TYR A 13 0.431 1.331 1.769 1.00 0.00 O ATOM 214 CB TYR A 13 3.163 1.943 3.627 1.00 0.00 C ATOM 215 CG TYR A 13 4.634 2.240 3.797 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.586 1.239 3.650 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.072 3.521 4.103 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.933 1.506 3.805 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.416 3.798 4.257 1.00 0.00 C ATOM 220 CZ TYR A 13 7.342 2.788 4.108 1.00 0.00 C ATOM 221 OH TYR A 13 8.681 3.059 4.263 1.00 0.00 O ATOM 0 H TYR A 13 1.194 3.554 2.281 1.00 0.00 H new ATOM 0 HA TYR A 13 3.521 1.921 1.511 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.588 2.619 4.260 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.962 0.931 3.977 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.268 0.235 3.411 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.349 4.315 4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.661 0.716 3.690 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.740 4.801 4.493 1.00 0.00 H new ATOM 0 HH TYR A 13 8.800 4.009 4.473 1.00 0.00 H new