USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00813 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.635 1.843 -0.554 1.00 0.00 N ATOM 115 CA VAL A 6 -3.980 2.759 0.530 1.00 0.00 C ATOM 116 C VAL A 6 -2.920 3.817 0.707 1.00 0.00 C ATOM 117 O VAL A 6 -1.830 3.559 1.216 1.00 0.00 O ATOM 118 CB VAL A 6 -4.159 2.035 1.859 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.655 2.989 2.936 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.095 0.854 1.709 1.00 0.00 C ATOM 0 HA VAL A 6 -4.926 3.220 0.245 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.185 1.656 2.169 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.775 2.448 3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.932 3.793 3.071 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.614 3.410 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.207 0.354 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.069 1.203 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.684 0.154 0.982 1.00 0.00 H new ATOM 130 N TYR A 7 -3.245 5.004 0.268 1.00 0.00 N ATOM 131 CA TYR A 7 -2.326 6.107 0.347 1.00 0.00 C ATOM 132 C TYR A 7 -2.998 7.374 -0.098 1.00 0.00 C ATOM 133 O TYR A 7 -2.718 8.448 0.417 1.00 0.00 O ATOM 134 CB TYR A 7 -1.131 5.803 -0.550 1.00 0.00 C ATOM 135 CG TYR A 7 -0.978 6.727 -1.760 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.009 6.882 -2.689 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.205 7.420 -1.989 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.859 7.698 -3.794 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.360 8.235 -3.094 1.00 0.00 C ATOM 140 CZ TYR A 7 -0.673 8.370 -3.992 1.00 0.00 C ATOM 141 OH TYR A 7 -0.522 9.179 -5.095 1.00 0.00 O ATOM 0 H TYR A 7 -4.147 5.232 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.994 6.241 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.222 5.861 0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.214 4.776 -0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.940 6.355 -2.541 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.021 7.319 -1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.669 7.809 -4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.288 8.764 -3.252 1.00 0.00 H new ATOM 0 HH TYR A 7 0.372 9.581 -5.086 1.00 0.00 H new ATOM 151 N TYR A 8 -3.878 7.222 -1.081 1.00 0.00 N ATOM 152 CA TYR A 8 -4.608 8.339 -1.660 1.00 0.00 C ATOM 153 C TYR A 8 -3.630 9.426 -2.100 1.00 0.00 C ATOM 154 O TYR A 8 -3.425 9.676 -3.286 1.00 0.00 O ATOM 155 CB TYR A 8 -5.601 8.863 -0.643 1.00 0.00 C ATOM 156 CG TYR A 8 -5.377 8.320 0.760 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.701 7.003 1.071 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.816 9.110 1.758 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.474 6.490 2.336 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.587 8.604 3.022 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.917 7.295 3.307 1.00 0.00 C ATOM 162 OH TYR A 8 -4.690 6.791 4.567 1.00 0.00 O ATOM 0 H TYR A 8 -4.104 6.319 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.158 8.012 -2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.542 9.951 -0.617 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.610 8.606 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.137 6.370 0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.555 10.135 1.541 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.731 5.466 2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.151 9.231 3.785 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.292 7.487 5.131 1.00 0.00 H new ATOM 172 N ARG A 9 -3.012 10.016 -1.108 1.00 0.00 N ATOM 173 CA ARG A 9 -1.995 11.033 -1.268 1.00 0.00 C ATOM 174 C ARG A 9 -1.014 10.817 -0.130 1.00 0.00 C ATOM 175 O ARG A 9 -0.637 11.749 0.581 1.00 0.00 O ATOM 176 CB ARG A 9 -2.619 12.428 -1.196 1.00 0.00 C ATOM 177 CG ARG A 9 -3.144 12.795 0.185 1.00 0.00 C ATOM 178 CD ARG A 9 -4.357 13.708 0.094 1.00 0.00 C ATOM 179 NE ARG A 9 -5.175 13.653 1.304 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.873 14.292 2.432 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.774 15.033 2.509 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.672 14.190 3.484 1.00 0.00 N ATOM 0 H ARG A 9 -3.208 9.796 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.499 10.962 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.875 13.165 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.438 12.487 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.410 11.888 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.357 13.289 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.027 14.733 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.962 13.422 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.027 13.092 1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.156 15.115 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.547 15.521 3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.518 13.622 3.429 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.441 14.679 4.349 1.00 0.00 H new ATOM 196 N GLY A 10 -0.694 9.539 0.092 1.00 0.00 N ATOM 197 CA GLY A 10 0.138 9.165 1.207 1.00 0.00 C ATOM 198 C GLY A 10 1.428 8.463 0.909 1.00 0.00 C ATOM 199 O GLY A 10 2.487 9.090 0.904 1.00 0.00 O ATOM 0 H GLY A 10 -1.003 8.760 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.370 10.069 1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.449 8.523 1.863 1.00 0.00 H new ATOM 203 N ILE A 11 1.366 7.136 0.831 1.00 0.00 N ATOM 204 CA ILE A 11 2.588 6.372 0.747 1.00 0.00 C ATOM 205 C ILE A 11 2.506 4.940 0.243 1.00 0.00 C ATOM 206 O ILE A 11 3.076 4.035 0.852 1.00 0.00 O ATOM 207 CB ILE A 11 3.042 6.261 2.176 1.00 0.00 C ATOM 208 CG1 ILE A 11 1.846 5.842 3.062 1.00 0.00 C ATOM 209 CG2 ILE A 11 3.660 7.547 2.642 1.00 0.00 C ATOM 210 CD1 ILE A 11 0.739 5.065 2.324 1.00 0.00 C ATOM 0 H ILE A 11 0.505 6.589 0.825 1.00 0.00 H new ATOM 0 HA ILE A 11 3.224 6.889 0.028 1.00 0.00 H new ATOM 0 HB ILE A 11 3.813 5.495 2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.217 5.228 3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.409 6.737 3.506 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.981 7.442 3.678 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.522 7.784 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.927 8.350 2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.058 4.813 3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.335 5.682 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.155 4.149 1.904 1.00 0.00 H new ATOM 222 N TYR A 12 1.849 4.746 -0.839 1.00 0.00 N ATOM 223 CA TYR A 12 1.717 3.426 -1.451 1.00 0.00 C ATOM 224 C TYR A 12 2.728 2.379 -0.960 1.00 0.00 C ATOM 225 O TYR A 12 3.922 2.655 -0.840 1.00 0.00 O ATOM 226 CB TYR A 12 1.932 3.623 -2.919 1.00 0.00 C ATOM 227 CG TYR A 12 0.677 3.571 -3.721 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.384 4.348 -3.345 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.553 2.754 -4.835 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.571 4.326 -4.062 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.621 2.720 -5.560 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.684 3.507 -5.168 1.00 0.00 C ATOM 233 OH TYR A 12 -2.859 3.479 -5.882 1.00 0.00 O ATOM 0 H TYR A 12 1.373 5.490 -1.350 1.00 0.00 H new ATOM 0 HA TYR A 12 0.734 3.037 -1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.416 4.586 -3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.617 2.857 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.296 4.987 -2.479 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.385 2.137 -5.139 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.402 4.945 -3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.707 2.082 -6.427 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.772 2.852 -6.630 1.00 0.00 H new ATOM 243 N TYR A 13 2.234 1.167 -0.720 1.00 0.00 N ATOM 244 CA TYR A 13 3.079 0.055 -0.282 1.00 0.00 C ATOM 245 C TYR A 13 3.250 -0.967 -1.400 1.00 0.00 C ATOM 246 O TYR A 13 4.355 -1.449 -1.647 1.00 0.00 O ATOM 247 CB TYR A 13 2.470 -0.611 0.953 1.00 0.00 C ATOM 248 CG TYR A 13 2.007 0.389 1.982 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.587 1.644 2.042 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.997 0.084 2.885 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.180 2.574 2.965 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.582 1.010 3.819 1.00 0.00 C ATOM 253 CZ TYR A 13 1.174 2.255 3.856 1.00 0.00 C ATOM 254 OH TYR A 13 0.766 3.180 4.790 1.00 0.00 O ATOM 0 H TYR A 13 1.248 0.927 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 13 4.062 0.449 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.626 -1.230 0.648 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.207 -1.276 1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.376 1.896 1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.531 -0.890 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.643 3.549 2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.203 0.761 4.518 1.00 0.00 H new ATOM 0 HH TYR A 13 0.050 2.797 5.338 1.00 0.00 H new