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 60:sc= -3.55! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.614 1.991 -0.957 1.00 0.00 N ATOM 115 CA VAL A 6 -4.715 2.500 0.405 1.00 0.00 C ATOM 116 C VAL A 6 -3.620 3.492 0.716 1.00 0.00 C ATOM 117 O VAL A 6 -3.398 3.846 1.875 1.00 0.00 O ATOM 118 CB VAL A 6 -4.616 1.363 1.427 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.973 1.854 2.822 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.498 0.203 1.021 1.00 0.00 C ATOM 0 HA VAL A 6 -5.686 2.991 0.474 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.584 1.014 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.895 1.028 3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.287 2.649 3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.993 2.237 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.414 -0.594 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.534 0.536 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.183 -0.170 0.047 1.00 0.00 H new ATOM 130 N TYR A 7 -2.930 3.932 -0.308 1.00 0.00 N ATOM 131 CA TYR A 7 -1.855 4.868 -0.127 1.00 0.00 C ATOM 132 C TYR A 7 -2.357 6.296 -0.231 1.00 0.00 C ATOM 133 O TYR A 7 -1.801 7.205 0.380 1.00 0.00 O ATOM 134 CB TYR A 7 -0.794 4.594 -1.175 1.00 0.00 C ATOM 135 CG TYR A 7 -0.931 5.438 -2.425 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.159 5.573 -3.075 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.170 6.107 -2.950 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.276 6.348 -4.214 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.057 6.881 -4.089 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.168 6.997 -4.718 1.00 0.00 C ATOM 141 OH TYR A 7 -1.283 7.767 -5.853 1.00 0.00 O ATOM 0 H TYR A 7 -3.096 3.655 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.429 4.745 0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.189 4.769 -0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.836 3.541 -1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.028 5.066 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.128 6.020 -2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.232 6.445 -4.708 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.921 7.393 -4.486 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.411 8.156 -6.074 1.00 0.00 H new ATOM 151 N TYR A 8 -3.416 6.471 -1.015 1.00 0.00 N ATOM 152 CA TYR A 8 -4.028 7.769 -1.241 1.00 0.00 C ATOM 153 C TYR A 8 -2.983 8.881 -1.115 1.00 0.00 C ATOM 154 O TYR A 8 -1.956 8.825 -1.791 1.00 0.00 O ATOM 155 CB TYR A 8 -5.192 7.920 -0.276 1.00 0.00 C ATOM 156 CG TYR A 8 -4.941 7.294 1.082 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.051 7.861 1.988 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.586 6.120 1.448 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.818 7.279 3.219 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.357 5.529 2.678 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.473 6.113 3.558 1.00 0.00 C ATOM 162 OH TYR A 8 -4.241 5.530 4.784 1.00 0.00 O ATOM 0 H TYR A 8 -3.875 5.708 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.420 7.848 -2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.408 8.980 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.080 7.467 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.533 8.772 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.279 5.660 0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.127 7.734 3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.868 4.616 2.946 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.781 4.716 4.867 1.00 0.00 H new ATOM 172 N ARG A 9 -3.197 9.861 -0.245 1.00 0.00 N ATOM 173 CA ARG A 9 -2.201 10.908 -0.062 1.00 0.00 C ATOM 174 C ARG A 9 -1.037 10.338 0.742 1.00 0.00 C ATOM 175 O ARG A 9 -0.690 10.847 1.810 1.00 0.00 O ATOM 176 CB ARG A 9 -2.807 12.118 0.655 1.00 0.00 C ATOM 177 CG ARG A 9 -3.509 11.769 1.957 1.00 0.00 C ATOM 178 CD ARG A 9 -4.924 12.324 2.000 1.00 0.00 C ATOM 179 NE ARG A 9 -5.916 11.323 1.613 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.457 11.235 0.398 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.110 12.086 -0.562 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.350 10.288 0.140 1.00 0.00 N ATOM 0 H ARG A 9 -4.032 9.952 0.333 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.847 11.247 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.017 12.840 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.518 12.605 -0.012 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.539 10.686 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.937 12.165 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.143 12.681 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.997 13.183 1.334 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.213 10.648 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.423 12.816 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.531 12.009 -1.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.621 9.630 0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.766 10.218 -0.789 1.00 0.00 H new ATOM 196 N GLY A 10 -0.456 9.249 0.232 1.00 0.00 N ATOM 197 CA GLY A 10 0.635 8.590 0.917 1.00 0.00 C ATOM 198 C GLY A 10 1.819 8.292 0.019 1.00 0.00 C ATOM 199 O GLY A 10 2.709 9.132 -0.116 1.00 0.00 O ATOM 0 H GLY A 10 -0.728 8.814 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.966 9.217 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.272 7.657 1.349 1.00 0.00 H new ATOM 203 N ILE A 11 1.853 7.093 -0.591 1.00 0.00 N ATOM 204 CA ILE A 11 2.987 6.732 -1.458 1.00 0.00 C ATOM 205 C ILE A 11 3.020 5.236 -1.859 1.00 0.00 C ATOM 206 O ILE A 11 3.639 4.891 -2.863 1.00 0.00 O ATOM 207 CB ILE A 11 4.326 7.089 -0.752 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.514 6.409 -1.429 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.267 6.708 0.718 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.566 4.934 -1.133 1.00 0.00 C ATOM 0 H ILE A 11 1.131 6.378 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 11 2.856 7.306 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 11 4.468 8.167 -0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.452 6.560 -2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.439 6.878 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.211 6.964 1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.455 7.250 1.202 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.092 5.636 0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.427 4.492 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.656 4.782 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.653 4.458 -1.492 1.00 0.00 H new ATOM 222 N TYR A 12 2.370 4.384 -1.054 1.00 0.00 N ATOM 223 CA TYR A 12 2.307 2.922 -1.231 1.00 0.00 C ATOM 224 C TYR A 12 2.754 2.214 0.038 1.00 0.00 C ATOM 225 O TYR A 12 2.101 1.276 0.498 1.00 0.00 O ATOM 226 CB TYR A 12 3.128 2.475 -2.422 1.00 0.00 C ATOM 227 CG TYR A 12 2.418 2.794 -3.707 1.00 0.00 C ATOM 228 CD1 TYR A 12 1.269 3.545 -3.651 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.871 2.375 -4.950 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.575 3.883 -4.757 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.172 2.711 -6.098 1.00 0.00 C ATOM 232 CZ TYR A 12 1.018 3.469 -5.997 1.00 0.00 C ATOM 233 OH TYR A 12 0.316 3.810 -7.130 1.00 0.00 O ATOM 0 H TYR A 12 1.855 4.702 -0.233 1.00 0.00 H new ATOM 0 HA TYR A 12 1.270 2.650 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.100 2.968 -2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.314 1.403 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.909 3.876 -2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.772 1.784 -5.023 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.324 4.475 -4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.525 2.384 -7.065 1.00 0.00 H new ATOM 0 HH TYR A 12 0.766 3.439 -7.918 1.00 0.00 H new ATOM 243 N TYR A 13 3.833 2.708 0.633 1.00 0.00 N ATOM 244 CA TYR A 13 4.339 2.175 1.893 1.00 0.00 C ATOM 245 C TYR A 13 5.142 0.889 1.709 1.00 0.00 C ATOM 246 O TYR A 13 6.312 0.826 2.089 1.00 0.00 O ATOM 247 CB TYR A 13 3.165 1.976 2.859 1.00 0.00 C ATOM 248 CG TYR A 13 2.122 3.073 2.729 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.486 4.340 2.269 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.783 2.855 3.053 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.562 5.342 2.137 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.149 3.867 2.926 1.00 0.00 C ATOM 253 CZ TYR A 13 0.245 5.107 2.466 1.00 0.00 C ATOM 254 OH TYR A 13 -0.684 6.118 2.345 1.00 0.00 O ATOM 0 H TYR A 13 4.379 3.484 0.259 1.00 0.00 H new ATOM 0 HA TYR A 13 5.038 2.897 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.699 1.009 2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.539 1.952 3.883 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.517 4.534 2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.471 1.884 3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.865 6.314 1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.182 3.688 3.186 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.717 6.422 1.414 1.00 0.00 H new