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 136:sc= -1.29! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.784 1.882 -1.087 1.00 0.00 N ATOM 115 CA VAL A 6 -4.869 2.851 -0.009 1.00 0.00 C ATOM 116 C VAL A 6 -4.028 4.073 -0.323 1.00 0.00 C ATOM 117 O VAL A 6 -4.542 5.044 -0.866 1.00 0.00 O ATOM 118 CB VAL A 6 -4.484 2.197 1.345 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.101 3.227 2.402 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.632 1.339 1.848 1.00 0.00 C ATOM 0 HA VAL A 6 -5.901 3.190 0.083 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.606 1.576 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.841 2.717 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.245 3.805 2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.943 3.896 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.356 0.883 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.517 1.960 1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.848 0.557 1.120 1.00 0.00 H new ATOM 130 N TYR A 7 -2.745 4.009 -0.016 1.00 0.00 N ATOM 131 CA TYR A 7 -1.815 5.111 -0.291 1.00 0.00 C ATOM 132 C TYR A 7 -2.405 6.476 0.107 1.00 0.00 C ATOM 133 O TYR A 7 -1.893 7.158 0.994 1.00 0.00 O ATOM 134 CB TYR A 7 -1.420 5.056 -1.782 1.00 0.00 C ATOM 135 CG TYR A 7 -1.628 6.332 -2.571 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.880 6.654 -3.083 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.570 7.203 -2.818 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.075 7.809 -3.815 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.757 8.359 -3.552 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.011 8.657 -4.048 1.00 0.00 C ATOM 141 OH TYR A 7 -2.202 9.806 -4.779 1.00 0.00 O ATOM 0 H TYR A 7 -2.311 3.200 0.429 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.920 4.993 0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.368 4.778 -1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.991 4.260 -2.260 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.713 5.990 -2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.411 6.972 -2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.054 8.047 -4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.073 9.025 -3.737 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.354 10.293 -4.851 1.00 0.00 H new ATOM 151 N TYR A 8 -3.491 6.838 -0.550 1.00 0.00 N ATOM 152 CA TYR A 8 -4.216 8.085 -0.311 1.00 0.00 C ATOM 153 C TYR A 8 -3.282 9.261 -0.063 1.00 0.00 C ATOM 154 O TYR A 8 -2.935 9.556 1.073 1.00 0.00 O ATOM 155 CB TYR A 8 -5.155 7.907 0.876 1.00 0.00 C ATOM 156 CG TYR A 8 -4.431 7.619 2.172 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.135 6.318 2.539 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.038 8.647 3.019 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.467 6.043 3.717 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.369 8.387 4.194 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.085 7.081 4.543 1.00 0.00 C ATOM 162 OH TYR A 8 -2.418 6.814 5.717 1.00 0.00 O ATOM 0 H TYR A 8 -3.908 6.264 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.787 8.313 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.754 8.810 0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.846 7.091 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.431 5.504 1.894 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.261 9.669 2.751 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.245 5.022 3.990 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.068 9.199 4.839 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.221 7.655 6.180 1.00 0.00 H new ATOM 172 N ARG A 9 -2.856 9.922 -1.136 1.00 0.00 N ATOM 173 CA ARG A 9 -1.944 11.057 -1.019 1.00 0.00 C ATOM 174 C ARG A 9 -0.856 10.741 -0.008 1.00 0.00 C ATOM 175 O ARG A 9 -0.305 11.628 0.643 1.00 0.00 O ATOM 176 CB ARG A 9 -2.711 12.324 -0.609 1.00 0.00 C ATOM 177 CG ARG A 9 -2.891 12.500 0.898 1.00 0.00 C ATOM 178 CD ARG A 9 -4.100 13.366 1.215 1.00 0.00 C ATOM 179 NE ARG A 9 -5.272 12.564 1.556 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.456 11.985 2.740 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.548 12.115 3.697 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.552 11.274 2.968 1.00 0.00 N ATOM 0 H ARG A 9 -3.126 9.693 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.481 11.240 -1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.186 13.194 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.694 12.306 -1.079 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.007 11.524 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.995 12.954 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.862 14.031 2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.330 13.997 0.356 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.992 12.440 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.703 12.661 3.528 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.694 11.669 4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.254 11.171 2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.693 10.830 3.876 1.00 0.00 H new ATOM 196 N GLY A 10 -0.579 9.453 0.125 1.00 0.00 N ATOM 197 CA GLY A 10 0.405 9.001 1.058 1.00 0.00 C ATOM 198 C GLY A 10 1.672 8.561 0.369 1.00 0.00 C ATOM 199 O GLY A 10 2.543 9.384 0.089 1.00 0.00 O ATOM 0 H GLY A 10 -1.031 8.711 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.633 9.802 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.001 8.172 1.639 1.00 0.00 H new ATOM 203 N ILE A 11 1.769 7.267 0.065 1.00 0.00 N ATOM 204 CA ILE A 11 2.938 6.735 -0.626 1.00 0.00 C ATOM 205 C ILE A 11 2.935 5.193 -0.715 1.00 0.00 C ATOM 206 O ILE A 11 3.884 4.529 -0.317 1.00 0.00 O ATOM 207 CB ILE A 11 4.270 7.262 -0.003 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.390 7.223 -1.043 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.684 6.509 1.257 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.243 6.092 -2.031 1.00 0.00 C ATOM 0 H ILE A 11 1.055 6.573 0.286 1.00 0.00 H new ATOM 0 HA ILE A 11 2.876 7.107 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 11 4.088 8.293 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.408 8.169 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.348 7.129 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.617 6.924 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.905 6.609 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.826 5.455 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.069 6.120 -2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.254 5.141 -1.499 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.300 6.197 -2.567 1.00 0.00 H new ATOM 222 N TYR A 12 1.873 4.651 -1.303 1.00 0.00 N ATOM 223 CA TYR A 12 1.718 3.206 -1.527 1.00 0.00 C ATOM 224 C TYR A 12 2.082 2.338 -0.330 1.00 0.00 C ATOM 225 O TYR A 12 1.203 1.752 0.303 1.00 0.00 O ATOM 226 CB TYR A 12 2.538 2.795 -2.743 1.00 0.00 C ATOM 227 CG TYR A 12 1.974 3.286 -4.061 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.606 3.454 -4.243 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.817 3.585 -5.124 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.096 3.904 -5.444 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.313 4.036 -6.329 1.00 0.00 C ATOM 232 CZ TYR A 12 0.953 4.195 -6.484 1.00 0.00 C ATOM 233 OH TYR A 12 0.448 4.644 -7.682 1.00 0.00 O ATOM 0 H TYR A 12 1.085 5.202 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 12 0.655 3.034 -1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.553 3.176 -2.630 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.607 1.708 -2.771 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.069 3.229 -3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.884 3.463 -5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.970 4.028 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.982 4.263 -7.146 1.00 0.00 H new ATOM 0 HH TYR A 12 1.185 4.804 -8.308 1.00 0.00 H new ATOM 243 N TYR A 13 3.366 2.237 -0.048 1.00 0.00 N ATOM 244 CA TYR A 13 3.873 1.425 1.056 1.00 0.00 C ATOM 245 C TYR A 13 4.008 -0.036 0.643 1.00 0.00 C ATOM 246 O TYR A 13 3.367 -0.486 -0.307 1.00 0.00 O ATOM 247 CB TYR A 13 3.008 1.535 2.331 1.00 0.00 C ATOM 248 CG TYR A 13 2.186 2.796 2.401 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.728 3.998 1.999 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.860 2.778 2.820 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.991 5.156 2.011 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.109 3.935 2.842 1.00 0.00 C ATOM 253 CZ TYR A 13 0.680 5.124 2.436 1.00 0.00 C ATOM 254 OH TYR A 13 -0.067 6.277 2.451 1.00 0.00 O ATOM 0 H TYR A 13 4.095 2.715 -0.577 1.00 0.00 H new ATOM 0 HA TYR A 13 4.858 1.824 1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.341 0.674 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.658 1.487 3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.755 4.029 1.667 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.412 1.846 3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.435 6.086 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.918 3.910 3.175 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.958 6.094 2.085 1.00 0.00 H new