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 Set 1.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 132:sc= -0.362 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.705 1.842 -1.142 1.00 0.00 N ATOM 115 CA VAL A 6 -4.806 2.906 -0.153 1.00 0.00 C ATOM 116 C VAL A 6 -3.992 4.117 -0.547 1.00 0.00 C ATOM 117 O VAL A 6 -4.533 5.075 -1.089 1.00 0.00 O ATOM 118 CB VAL A 6 -4.400 2.428 1.260 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.428 3.578 2.258 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.311 1.306 1.721 1.00 0.00 C ATOM 0 HA VAL A 6 -5.857 3.194 -0.122 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.378 2.052 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.138 3.212 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.731 4.353 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.435 3.993 2.307 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.012 0.981 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.341 1.662 1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.236 0.468 1.028 1.00 0.00 H new ATOM 130 N TYR A 7 -2.701 4.059 -0.288 1.00 0.00 N ATOM 131 CA TYR A 7 -1.792 5.154 -0.618 1.00 0.00 C ATOM 132 C TYR A 7 -2.303 6.496 -0.064 1.00 0.00 C ATOM 133 O TYR A 7 -1.650 7.134 0.759 1.00 0.00 O ATOM 134 CB TYR A 7 -1.613 5.200 -2.136 1.00 0.00 C ATOM 135 CG TYR A 7 -1.782 6.562 -2.744 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.035 7.013 -3.131 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.688 7.389 -2.937 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.192 8.263 -3.700 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.831 8.630 -3.504 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.085 9.067 -3.887 1.00 0.00 C ATOM 141 OH TYR A 7 -2.234 10.313 -4.455 1.00 0.00 O ATOM 0 H TYR A 7 -2.248 3.259 0.154 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.825 4.978 -0.148 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.619 4.827 -2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.331 4.520 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.898 6.380 -2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.293 7.052 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.172 8.608 -3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.032 9.262 -3.650 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.360 10.752 -4.515 1.00 0.00 H new ATOM 151 N TYR A 8 -3.483 6.883 -0.524 1.00 0.00 N ATOM 152 CA TYR A 8 -4.165 8.112 -0.119 1.00 0.00 C ATOM 153 C TYR A 8 -3.205 9.255 0.187 1.00 0.00 C ATOM 154 O TYR A 8 -2.812 9.464 1.334 1.00 0.00 O ATOM 155 CB TYR A 8 -5.057 7.826 1.086 1.00 0.00 C ATOM 156 CG TYR A 8 -4.299 7.643 2.384 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.535 6.508 2.612 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.346 8.611 3.378 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.842 6.336 3.791 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.655 8.450 4.563 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.906 7.310 4.767 1.00 0.00 C ATOM 162 OH TYR A 8 -2.217 7.143 5.945 1.00 0.00 O ATOM 0 H TYR A 8 -4.010 6.340 -1.208 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.771 8.440 -0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.765 8.646 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.640 6.927 0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.482 5.744 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.932 9.504 3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.253 5.445 3.950 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.701 9.213 5.326 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.367 7.919 6.524 1.00 0.00 H new ATOM 172 N ARG A 9 -2.815 9.989 -0.854 1.00 0.00 N ATOM 173 CA ARG A 9 -1.888 11.104 -0.704 1.00 0.00 C ATOM 174 C ARG A 9 -0.749 10.700 0.208 1.00 0.00 C ATOM 175 O ARG A 9 -0.156 11.521 0.907 1.00 0.00 O ATOM 176 CB ARG A 9 -2.607 12.333 -0.139 1.00 0.00 C ATOM 177 CG ARG A 9 -3.157 12.133 1.267 1.00 0.00 C ATOM 178 CD ARG A 9 -3.482 13.462 1.929 1.00 0.00 C ATOM 179 NE ARG A 9 -2.274 14.212 2.268 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.423 13.854 3.227 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.643 12.761 3.945 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.348 14.592 3.467 1.00 0.00 N ATOM 0 H ARG A 9 -3.129 9.829 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.489 11.363 -1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.915 13.175 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.427 12.600 -0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.055 11.517 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.428 11.592 1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.104 14.058 1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.065 13.284 2.833 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.071 15.060 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.468 12.189 3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.987 12.492 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.174 15.433 2.917 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.305 14.319 4.202 1.00 0.00 H new ATOM 196 N GLY A 10 -0.466 9.407 0.195 1.00 0.00 N ATOM 197 CA GLY A 10 0.572 8.863 1.014 1.00 0.00 C ATOM 198 C GLY A 10 1.760 8.434 0.191 1.00 0.00 C ATOM 199 O GLY A 10 2.655 9.231 -0.085 1.00 0.00 O ATOM 0 H GLY A 10 -0.952 8.721 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.886 9.606 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.187 8.009 1.571 1.00 0.00 H new ATOM 203 N ILE A 11 1.744 7.169 -0.209 1.00 0.00 N ATOM 204 CA ILE A 11 2.795 6.577 -1.021 1.00 0.00 C ATOM 205 C ILE A 11 2.710 5.055 -0.942 1.00 0.00 C ATOM 206 O ILE A 11 3.669 4.383 -0.583 1.00 0.00 O ATOM 207 CB ILE A 11 4.207 7.072 -0.611 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.199 6.909 -1.769 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.717 6.370 0.641 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.962 5.674 -2.614 1.00 0.00 C ATOM 0 H ILE A 11 0.993 6.520 0.024 1.00 0.00 H new ATOM 0 HA ILE A 11 2.640 6.896 -2.052 1.00 0.00 H new ATOM 0 HB ILE A 11 4.121 8.133 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.144 7.790 -2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.211 6.872 -1.365 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.708 6.747 0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.035 6.563 1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.773 5.297 0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.704 5.631 -3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.047 4.784 -1.990 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 5.717 -3.050 1.00 0.00 H new ATOM 222 N TYR A 12 1.540 4.537 -1.303 1.00 0.00 N ATOM 223 CA TYR A 12 1.257 3.097 -1.309 1.00 0.00 C ATOM 224 C TYR A 12 1.815 2.348 -0.112 1.00 0.00 C ATOM 225 O TYR A 12 1.050 1.742 0.640 1.00 0.00 O ATOM 226 CB TYR A 12 1.727 2.489 -2.624 1.00 0.00 C ATOM 227 CG TYR A 12 0.807 2.853 -3.760 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.563 2.775 -3.592 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.298 3.301 -4.977 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.428 3.129 -4.597 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.437 3.656 -5.999 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.927 3.568 -5.804 1.00 0.00 C ATOM 233 OH TYR A 12 -1.789 3.924 -6.817 1.00 0.00 O ATOM 0 H TYR A 12 0.750 5.108 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 12 0.176 2.987 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.736 2.836 -2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.776 1.404 -2.528 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.961 2.428 -2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.365 3.373 -5.128 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.495 3.064 -4.443 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.829 4.000 -6.945 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.273 4.212 -7.599 1.00 0.00 H new ATOM 243 N TYR A 13 3.120 2.400 0.077 1.00 0.00 N ATOM 244 CA TYR A 13 3.776 1.752 1.208 1.00 0.00 C ATOM 245 C TYR A 13 4.248 0.342 0.873 1.00 0.00 C ATOM 246 O TYR A 13 4.135 -0.112 -0.266 1.00 0.00 O ATOM 247 CB TYR A 13 2.868 1.718 2.448 1.00 0.00 C ATOM 248 CG TYR A 13 2.043 2.971 2.618 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.493 4.183 2.119 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.810 2.938 3.257 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.744 5.327 2.253 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.053 4.083 3.395 1.00 0.00 C ATOM 253 CZ TYR A 13 0.524 5.276 2.890 1.00 0.00 C ATOM 254 OH TYR A 13 -0.226 6.420 3.028 1.00 0.00 O ATOM 0 H TYR A 13 3.760 2.892 -0.547 1.00 0.00 H new ATOM 0 HA TYR A 13 4.654 2.357 1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.201 0.859 2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.483 1.573 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.448 4.229 1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.439 2.003 3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.111 6.264 1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.903 4.045 3.896 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.149 6.241 2.753 1.00 0.00 H new