USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.294 1.419 -2.296 1.00 0.00 N ATOM 62 CA PHE A 4 3.103 1.673 -3.018 1.00 0.00 C ATOM 63 C PHE A 4 1.941 1.878 -2.074 1.00 0.00 C ATOM 64 O PHE A 4 2.018 1.518 -0.883 1.00 0.00 O ATOM 65 CB PHE A 4 2.850 0.587 -4.075 1.00 0.00 C ATOM 66 CG PHE A 4 2.833 -0.837 -3.576 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.703 -1.373 -3.008 1.00 0.00 C ATOM 68 CD2 PHE A 4 3.950 -1.643 -3.714 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.676 -2.682 -2.581 1.00 0.00 C ATOM 70 CE2 PHE A 4 3.933 -2.953 -3.284 1.00 0.00 C ATOM 71 CZ PHE A 4 2.793 -3.473 -2.717 1.00 0.00 C ATOM 0 HA PHE A 4 3.218 2.604 -3.572 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.894 0.793 -4.556 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.618 0.672 -4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.822 -0.758 -2.895 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.846 -1.241 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.778 -3.087 -2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.813 -3.569 -3.392 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.775 -4.499 -2.380 1.00 0.00 H new ATOM 81 N ARG A 5 0.908 2.496 -2.557 1.00 0.00 N ATOM 82 CA ARG A 5 -0.239 2.798 -1.743 1.00 0.00 C ATOM 83 C ARG A 5 -1.401 1.973 -2.228 1.00 0.00 C ATOM 84 O ARG A 5 -1.806 2.090 -3.382 1.00 0.00 O ATOM 85 CB ARG A 5 -0.568 4.285 -1.857 1.00 0.00 C ATOM 86 CG ARG A 5 -1.605 4.802 -0.873 1.00 0.00 C ATOM 87 CD ARG A 5 -1.902 6.270 -1.145 1.00 0.00 C ATOM 88 NE ARG A 5 -2.748 6.882 -0.110 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.849 7.618 -0.329 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.299 7.819 -1.561 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.487 8.162 0.700 1.00 0.00 N ATOM 0 H ARG A 5 0.832 2.807 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.033 2.564 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.352 4.854 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.921 4.485 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.521 4.217 -0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.241 4.680 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.963 6.819 -1.212 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.395 6.363 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.474 6.734 0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.807 7.412 -2.356 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.137 8.380 -1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.140 8.019 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.324 8.723 0.542 1.00 0.00 H new ATOM 105 N VAL A 6 -1.906 1.129 -1.389 1.00 0.00 N ATOM 106 CA VAL A 6 -3.035 0.308 -1.753 1.00 0.00 C ATOM 107 C VAL A 6 -4.237 0.826 -1.028 1.00 0.00 C ATOM 108 O VAL A 6 -4.156 1.122 0.166 1.00 0.00 O ATOM 109 CB VAL A 6 -2.834 -1.196 -1.390 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.035 -2.038 -1.817 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.583 -1.737 -2.024 1.00 0.00 C ATOM 0 H VAL A 6 -1.559 0.983 -0.441 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.156 0.362 -2.835 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.738 -1.257 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.862 -3.080 -1.549 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.931 -1.677 -1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.170 -1.958 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.464 -2.787 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.655 -1.644 -3.108 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.721 -1.172 -1.668 1.00 0.00 H new ATOM 121 N CYS A 7 -5.310 0.991 -1.725 1.00 0.00 N ATOM 122 CA CYS A 7 -6.518 1.403 -1.106 1.00 0.00 C ATOM 123 C CYS A 7 -7.482 0.252 -1.118 1.00 0.00 C ATOM 124 O CYS A 7 -7.716 -0.371 -2.152 1.00 0.00 O ATOM 125 CB CYS A 7 -7.095 2.633 -1.802 1.00 0.00 C ATOM 126 SG CYS A 7 -6.021 4.112 -1.692 1.00 0.00 S ATOM 0 H CYS A 7 -5.372 0.845 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.325 1.691 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.268 2.398 -2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.065 2.866 -1.364 1.00 0.00 H new ATOM 131 N TYR A 8 -8.009 -0.042 0.022 1.00 0.00 N ATOM 132 CA TYR A 8 -8.921 -1.114 0.197 1.00 0.00 C ATOM 133 C TYR A 8 -10.114 -0.607 0.965 1.00 0.00 C ATOM 134 O TYR A 8 -10.011 -0.342 2.154 1.00 0.00 O ATOM 135 CB TYR A 8 -8.228 -2.243 0.971 1.00 0.00 C ATOM 136 CG TYR A 8 -9.089 -3.464 1.204 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.276 -4.410 0.208 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.710 -3.667 2.424 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.064 -5.520 0.423 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.492 -4.770 2.647 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.668 -5.694 1.646 1.00 0.00 C ATOM 142 OH TYR A 8 -11.462 -6.790 1.864 1.00 0.00 O ATOM 0 H TYR A 8 -7.810 0.473 0.880 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.249 -1.500 -0.768 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.333 -2.544 0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.899 -1.856 1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.797 -4.275 -0.751 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.576 -2.943 3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.206 -6.247 -0.363 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.968 -4.912 3.606 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.812 -6.764 2.779 1.00 0.00 H new ATOM 152 N ARG A 9 -11.211 -0.379 0.257 1.00 0.00 N ATOM 153 CA ARG A 9 -12.487 0.078 0.848 1.00 0.00 C ATOM 154 C ARG A 9 -12.338 1.444 1.522 1.00 0.00 C ATOM 155 O ARG A 9 -13.113 1.804 2.400 1.00 0.00 O ATOM 156 CB ARG A 9 -13.036 -0.959 1.850 1.00 0.00 C ATOM 157 CG ARG A 9 -13.377 -2.338 1.268 1.00 0.00 C ATOM 158 CD ARG A 9 -14.472 -2.278 0.203 1.00 0.00 C ATOM 159 NE ARG A 9 -14.004 -1.726 -1.077 1.00 0.00 N ATOM 160 CZ ARG A 9 -14.767 -1.105 -1.984 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.042 -0.844 -1.719 1.00 0.00 N ATOM 162 NH2 ARG A 9 -14.238 -0.721 -3.138 1.00 0.00 N ATOM 0 H ARG A 9 -11.254 -0.504 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.202 0.183 0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.301 -1.093 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.934 -0.549 2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.478 -2.776 0.834 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.697 -2.998 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.864 -3.281 0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.298 -1.670 0.573 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.012 -1.825 -1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.443 -1.117 -0.822 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.621 -0.370 -2.413 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.253 -0.899 -3.332 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.817 -0.247 -3.832 1.00 0.00 H new ATOM 176 N GLY A 10 -11.362 2.204 1.082 1.00 0.00 N ATOM 177 CA GLY A 10 -11.114 3.498 1.660 1.00 0.00 C ATOM 178 C GLY A 10 -9.853 3.504 2.487 1.00 0.00 C ATOM 179 O GLY A 10 -9.244 4.548 2.695 1.00 0.00 O ATOM 0 H GLY A 10 -10.728 1.946 0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.033 4.242 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.960 3.787 2.283 1.00 0.00 H new ATOM 183 N ILE A 11 -9.454 2.336 2.955 1.00 0.00 N ATOM 184 CA ILE A 11 -8.248 2.201 3.746 1.00 0.00 C ATOM 185 C ILE A 11 -7.048 2.224 2.811 1.00 0.00 C ATOM 186 O ILE A 11 -6.808 1.267 2.086 1.00 0.00 O ATOM 187 CB ILE A 11 -8.210 0.871 4.603 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.357 0.783 5.642 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.861 0.684 5.297 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.719 0.420 5.080 1.00 0.00 C ATOM 0 H ILE A 11 -9.954 1.461 2.798 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.225 3.033 4.450 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.355 0.061 3.889 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.085 0.044 6.396 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.437 1.743 6.151 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.874 -0.240 5.875 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.071 0.632 4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.675 1.526 5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.449 0.385 5.889 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.023 1.170 4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.665 -0.556 4.598 1.00 0.00 H new ATOM 202 N CYS A 12 -6.346 3.315 2.783 1.00 0.00 N ATOM 203 CA CYS A 12 -5.174 3.413 1.958 1.00 0.00 C ATOM 204 C CYS A 12 -3.937 3.267 2.815 1.00 0.00 C ATOM 205 O CYS A 12 -3.656 4.106 3.689 1.00 0.00 O ATOM 206 CB CYS A 12 -5.143 4.718 1.176 1.00 0.00 C ATOM 207 SG CYS A 12 -6.576 4.983 0.062 1.00 0.00 S ATOM 0 H CYS A 12 -6.562 4.154 3.322 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.200 2.605 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.092 5.547 1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.229 4.748 0.583 1.00 0.00 H new ATOM 212 N TYR A 13 -3.213 2.221 2.593 1.00 0.00 N ATOM 213 CA TYR A 13 -2.055 1.931 3.387 1.00 0.00 C ATOM 214 C TYR A 13 -0.798 1.886 2.552 1.00 0.00 C ATOM 215 O TYR A 13 -0.843 1.679 1.327 1.00 0.00 O ATOM 216 CB TYR A 13 -2.242 0.627 4.185 1.00 0.00 C ATOM 217 CG TYR A 13 -2.563 -0.591 3.342 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.877 -0.935 3.068 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.556 -1.396 2.826 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.181 -2.033 2.310 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.850 -2.496 2.064 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.164 -2.815 1.808 1.00 0.00 C ATOM 223 OH TYR A 13 -3.458 -3.915 1.044 1.00 0.00 O ATOM 0 H TYR A 13 -3.403 1.540 1.858 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 2.747 4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.332 0.430 4.752 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.043 0.772 4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.677 -0.325 3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.524 -1.151 3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.211 -2.285 2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.055 -3.109 1.666 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.626 -4.354 0.769 1.00 0.00 H new ATOM 233 N ARG A 14 0.305 2.103 3.211 1.00 0.00 N ATOM 234 CA ARG A 14 1.602 2.052 2.605 1.00 0.00 C ATOM 235 C ARG A 14 2.117 0.633 2.707 1.00 0.00 C ATOM 236 O ARG A 14 2.154 0.057 3.801 1.00 0.00 O ATOM 237 CB ARG A 14 2.551 2.990 3.348 1.00 0.00 C ATOM 238 CG ARG A 14 4.006 2.922 2.896 1.00 0.00 C ATOM 239 CD ARG A 14 4.907 3.724 3.824 1.00 0.00 C ATOM 240 NE ARG A 14 4.734 3.301 5.231 1.00 0.00 N ATOM 241 CZ ARG A 14 5.714 3.046 6.108 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.994 3.082 5.730 1.00 0.00 N ATOM 243 NH2 ARG A 14 5.398 2.732 7.363 1.00 0.00 N ATOM 0 H ARG A 14 0.326 2.325 4.206 1.00 0.00 H new ATOM 0 HA ARG A 14 1.542 2.360 1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.196 4.013 3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.505 2.761 4.413 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.335 1.883 2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.092 3.306 1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.948 3.594 3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.679 4.786 3.730 1.00 0.00 H new ATOM 0 HE ARG A 14 3.776 3.193 5.566 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.234 3.306 4.764 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.731 2.886 6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.419 2.688 7.647 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.135 2.536 8.041 1.00 0.00 H new ATOM 257 N LYS A 15 2.478 0.071 1.601 1.00 0.00 N ATOM 258 CA LYS A 15 3.053 -1.238 1.577 1.00 0.00 C ATOM 259 C LYS A 15 4.332 -1.138 0.766 1.00 0.00 C ATOM 260 O LYS A 15 4.329 -0.573 -0.327 1.00 0.00 O ATOM 261 CB LYS A 15 2.055 -2.235 0.986 1.00 0.00 C ATOM 262 CG LYS A 15 2.469 -3.687 1.102 1.00 0.00 C ATOM 263 CD LYS A 15 1.345 -4.603 0.652 1.00 0.00 C ATOM 264 CE LYS A 15 1.707 -6.061 0.829 1.00 0.00 C ATOM 265 NZ LYS A 15 0.590 -6.945 0.454 1.00 0.00 N ATOM 0 H LYS A 15 2.383 0.506 0.684 1.00 0.00 H new ATOM 0 HA LYS A 15 3.287 -1.603 2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.094 -2.104 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.904 -1.997 -0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.356 -3.867 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.737 -3.912 2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.443 -4.380 1.222 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.115 -4.410 -0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.579 -6.297 0.219 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.985 -6.244 1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.872 -7.937 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.234 -6.736 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.342 -6.787 -0.544 1.00 0.00 H new