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= -1.14 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.404 2.171 -0.933 1.00 0.00 N ATOM 115 CA VAL A 6 -4.783 2.765 0.342 1.00 0.00 C ATOM 116 C VAL A 6 -3.849 3.896 0.738 1.00 0.00 C ATOM 117 O VAL A 6 -3.730 4.233 1.915 1.00 0.00 O ATOM 118 CB VAL A 6 -4.694 1.716 1.436 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.273 2.231 2.746 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.365 0.421 1.012 1.00 0.00 C ATOM 0 HA VAL A 6 -5.796 3.150 0.227 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.638 1.504 1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.194 1.456 3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.719 3.113 3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.321 2.493 2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.285 -0.311 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.417 0.610 0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.876 0.033 0.119 1.00 0.00 H new ATOM 130 N TYR A 7 -3.160 4.451 -0.233 1.00 0.00 N ATOM 131 CA TYR A 7 -2.213 5.503 0.039 1.00 0.00 C ATOM 132 C TYR A 7 -2.877 6.869 0.028 1.00 0.00 C ATOM 133 O TYR A 7 -2.417 7.795 0.690 1.00 0.00 O ATOM 134 CB TYR A 7 -1.079 5.393 -0.962 1.00 0.00 C ATOM 135 CG TYR A 7 -1.271 6.180 -2.249 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.523 6.289 -2.853 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.191 6.810 -2.865 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.688 7.001 -4.027 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.354 7.523 -4.037 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.603 7.615 -4.613 1.00 0.00 C ATOM 141 OH TYR A 7 -1.767 8.324 -5.782 1.00 0.00 O ATOM 0 H TYR A 7 -3.239 4.191 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.806 5.389 1.044 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.159 5.730 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.940 4.342 -1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.377 5.810 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.790 6.740 -2.419 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.664 7.075 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.494 8.006 -4.500 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.905 8.695 -6.063 1.00 0.00 H new ATOM 151 N TYR A 8 -3.990 6.963 -0.690 1.00 0.00 N ATOM 152 CA TYR A 8 -4.780 8.184 -0.767 1.00 0.00 C ATOM 153 C TYR A 8 -3.958 9.444 -0.504 1.00 0.00 C ATOM 154 O TYR A 8 -4.325 10.256 0.341 1.00 0.00 O ATOM 155 CB TYR A 8 -5.891 8.058 0.256 1.00 0.00 C ATOM 156 CG TYR A 8 -5.395 7.538 1.591 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.433 8.231 2.325 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.874 6.341 2.112 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.967 7.750 3.528 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.413 5.853 3.321 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.458 6.560 4.023 1.00 0.00 C ATOM 162 OH TYR A 8 -3.995 6.077 5.226 1.00 0.00 O ATOM 0 H TYR A 8 -4.371 6.191 -1.237 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.171 8.293 -1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.360 9.031 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.660 7.388 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.046 9.164 1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.618 5.783 1.563 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.221 8.302 4.081 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.798 4.924 3.714 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.443 5.230 5.432 1.00 0.00 H new ATOM 172 N ARG A 9 -2.851 9.596 -1.234 1.00 0.00 N ATOM 173 CA ARG A 9 -1.955 10.744 -1.095 1.00 0.00 C ATOM 174 C ARG A 9 -0.841 10.451 -0.091 1.00 0.00 C ATOM 175 O ARG A 9 -0.250 11.364 0.486 1.00 0.00 O ATOM 176 CB ARG A 9 -2.737 11.999 -0.688 1.00 0.00 C ATOM 177 CG ARG A 9 -2.774 12.263 0.816 1.00 0.00 C ATOM 178 CD ARG A 9 -4.071 12.941 1.235 1.00 0.00 C ATOM 179 NE ARG A 9 -4.476 13.986 0.297 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.708 14.489 0.237 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.655 14.047 1.054 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.991 15.438 -0.645 1.00 0.00 N ATOM 0 H ARG A 9 -2.551 8.924 -1.940 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.494 10.929 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.296 12.863 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.760 11.909 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.665 11.321 1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.928 12.890 1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.862 12.195 1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.948 13.374 2.228 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.775 14.351 -0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.442 13.317 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.596 14.437 1.002 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.266 15.781 -1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.934 15.825 -0.693 1.00 0.00 H new ATOM 196 N GLY A 10 -0.557 9.170 0.102 1.00 0.00 N ATOM 197 CA GLY A 10 0.482 8.768 1.023 1.00 0.00 C ATOM 198 C GLY A 10 1.737 8.340 0.295 1.00 0.00 C ATOM 199 O GLY A 10 2.526 9.180 -0.137 1.00 0.00 O ATOM 0 H GLY A 10 -1.032 8.399 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.714 9.595 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.122 7.947 1.642 1.00 0.00 H new ATOM 203 N ILE A 11 1.915 7.032 0.141 1.00 0.00 N ATOM 204 CA ILE A 11 3.077 6.500 -0.558 1.00 0.00 C ATOM 205 C ILE A 11 3.006 4.966 -0.692 1.00 0.00 C ATOM 206 O ILE A 11 3.939 4.249 -0.352 1.00 0.00 O ATOM 207 CB ILE A 11 4.404 6.977 0.107 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.555 6.948 -0.902 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.764 6.187 1.357 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.520 5.752 -1.817 1.00 0.00 C ATOM 0 H ILE A 11 1.270 6.323 0.490 1.00 0.00 H new ATOM 0 HA ILE A 11 3.068 6.901 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 11 4.237 8.005 0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.524 7.857 -1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.502 6.955 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.697 6.568 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.969 6.292 2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.884 5.134 1.100 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.364 5.796 -2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.582 4.839 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.589 5.755 -2.384 1.00 0.00 H new ATOM 222 N TYR A 12 1.889 4.498 -1.247 1.00 0.00 N ATOM 223 CA TYR A 12 1.627 3.079 -1.508 1.00 0.00 C ATOM 224 C TYR A 12 2.028 2.147 -0.381 1.00 0.00 C ATOM 225 O TYR A 12 1.169 1.515 0.235 1.00 0.00 O ATOM 226 CB TYR A 12 2.292 2.675 -2.816 1.00 0.00 C ATOM 227 CG TYR A 12 1.631 3.286 -4.029 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.247 3.379 -4.113 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.385 3.782 -5.084 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.366 3.946 -5.210 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.780 4.349 -6.189 1.00 0.00 C ATOM 232 CZ TYR A 12 0.403 4.430 -6.248 1.00 0.00 C ATOM 233 OH TYR A 12 -0.204 4.996 -7.345 1.00 0.00 O ATOM 0 H TYR A 12 1.123 5.106 -1.535 1.00 0.00 H new ATOM 0 HA TYR A 12 0.545 2.971 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.340 2.974 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.272 1.589 -2.907 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.360 3.000 -3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.463 3.724 -5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.443 4.011 -5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.381 4.727 -7.003 1.00 0.00 H new ATOM 0 HH TYR A 12 0.480 5.287 -7.984 1.00 0.00 H new ATOM 243 N TYR A 13 3.315 2.054 -0.117 1.00 0.00 N ATOM 244 CA TYR A 13 3.840 1.200 0.944 1.00 0.00 C ATOM 245 C TYR A 13 4.083 -0.217 0.438 1.00 0.00 C ATOM 246 O TYR A 13 3.648 -0.578 -0.657 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.172 2.180 1.00 0.00 C ATOM 248 CG TYR A 13 2.204 2.481 2.411 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.782 3.657 1.981 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.954 2.541 3.009 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.155 4.858 2.132 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.307 3.751 3.167 1.00 0.00 C ATOM 253 CZ TYR A 13 0.910 4.911 2.724 1.00 0.00 C ATOM 254 OH TYR A 13 0.273 6.120 2.879 1.00 0.00 O ATOM 0 H TYR A 13 4.033 2.567 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 4.792 1.632 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.178 0.380 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.506 0.924 3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.755 3.626 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.482 1.633 3.354 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.631 5.765 1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.666 3.789 3.635 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.595 5.979 3.313 1.00 0.00 H new