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 97:sc= 0.33 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.84! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.615 1.789 -0.809 1.00 0.00 N ATOM 115 CA VAL A 6 -4.817 2.809 0.219 1.00 0.00 C ATOM 116 C VAL A 6 -4.049 4.082 -0.092 1.00 0.00 C ATOM 117 O VAL A 6 -4.638 5.085 -0.486 1.00 0.00 O ATOM 118 CB VAL A 6 -4.417 2.283 1.613 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.569 3.368 2.671 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.245 1.059 1.975 1.00 0.00 C ATOM 0 HA VAL A 6 -5.881 3.045 0.224 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.367 1.994 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.280 2.970 3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.928 4.213 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.607 3.698 2.707 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.951 0.700 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.302 1.325 1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.076 0.274 1.238 1.00 0.00 H new ATOM 130 N TYR A 7 -2.739 4.001 0.068 1.00 0.00 N ATOM 131 CA TYR A 7 -1.803 5.100 -0.201 1.00 0.00 C ATOM 132 C TYR A 7 -2.414 6.485 -0.085 1.00 0.00 C ATOM 133 O TYR A 7 -1.939 7.331 0.675 1.00 0.00 O ATOM 134 CB TYR A 7 -1.209 4.921 -1.604 1.00 0.00 C ATOM 135 CG TYR A 7 -1.540 6.019 -2.615 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.785 6.057 -3.244 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.602 6.992 -2.967 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.083 7.025 -4.184 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.902 7.965 -3.902 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.139 7.974 -4.510 1.00 0.00 C ATOM 141 OH TYR A 7 -2.433 8.938 -5.447 1.00 0.00 O ATOM 0 H TYR A 7 -2.277 3.153 0.396 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.035 5.044 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.125 4.853 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.555 3.968 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.529 5.316 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.373 6.984 -2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.052 7.038 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.169 8.716 -4.156 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.661 9.530 -5.560 1.00 0.00 H new ATOM 151 N TYR A 8 -3.422 6.716 -0.898 1.00 0.00 N ATOM 152 CA TYR A 8 -4.081 7.998 -0.980 1.00 0.00 C ATOM 153 C TYR A 8 -3.004 9.066 -1.040 1.00 0.00 C ATOM 154 O TYR A 8 -1.965 8.829 -1.647 1.00 0.00 O ATOM 155 CB TYR A 8 -5.034 8.160 0.193 1.00 0.00 C ATOM 156 CG TYR A 8 -4.396 8.002 1.558 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.304 6.751 2.158 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.891 9.098 2.252 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.727 6.596 3.403 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.315 8.949 3.499 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.234 7.698 4.069 1.00 0.00 C ATOM 162 OH TYR A 8 -2.661 7.546 5.312 1.00 0.00 O ATOM 0 H TYR A 8 -3.809 6.012 -1.526 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.694 8.086 -1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.495 9.146 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.835 7.428 0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.691 5.885 1.641 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.950 10.081 1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.662 5.616 3.853 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.930 9.810 4.025 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.363 8.419 5.644 1.00 0.00 H new ATOM 172 N ARG A 9 -3.187 10.207 -0.414 1.00 0.00 N ATOM 173 CA ARG A 9 -2.124 11.195 -0.448 1.00 0.00 C ATOM 174 C ARG A 9 -1.039 10.765 0.524 1.00 0.00 C ATOM 175 O ARG A 9 -0.723 11.465 1.487 1.00 0.00 O ATOM 176 CB ARG A 9 -2.648 12.593 -0.107 1.00 0.00 C ATOM 177 CG ARG A 9 -3.179 12.713 1.313 1.00 0.00 C ATOM 178 CD ARG A 9 -2.603 13.928 2.025 1.00 0.00 C ATOM 179 NE ARG A 9 -1.393 13.601 2.777 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.381 12.836 3.865 1.00 0.00 C ATOM 181 NH1 ARG A 9 -2.508 12.315 4.333 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.236 12.590 4.490 1.00 0.00 N ATOM 0 H ARG A 9 -4.024 10.471 0.106 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.714 11.253 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.846 13.317 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.442 12.855 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.266 12.785 1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.931 11.811 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.376 14.703 1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.351 14.339 2.703 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.506 13.982 2.448 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.391 12.500 3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.491 11.729 5.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.634 12.988 4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.226 12.003 5.324 1.00 0.00 H new ATOM 196 N GLY A 10 -0.493 9.582 0.261 1.00 0.00 N ATOM 197 CA GLY A 10 0.532 9.020 1.102 1.00 0.00 C ATOM 198 C GLY A 10 1.753 8.608 0.319 1.00 0.00 C ATOM 199 O GLY A 10 2.611 9.439 0.020 1.00 0.00 O ATOM 0 H GLY A 10 -0.752 8.999 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.818 9.750 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.132 8.154 1.629 1.00 0.00 H new ATOM 203 N ILE A 11 1.825 7.325 -0.028 1.00 0.00 N ATOM 204 CA ILE A 11 2.953 6.804 -0.795 1.00 0.00 C ATOM 205 C ILE A 11 2.933 5.276 -0.906 1.00 0.00 C ATOM 206 O ILE A 11 3.811 4.597 -0.390 1.00 0.00 O ATOM 207 CB ILE A 11 4.325 7.291 -0.234 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.297 7.449 -1.392 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.925 6.364 0.820 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.188 6.305 -2.364 1.00 0.00 C ATOM 0 H ILE A 11 1.118 6.629 0.209 1.00 0.00 H new ATOM 0 HA ILE A 11 2.837 7.210 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 11 4.146 8.242 0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.098 8.388 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.316 7.506 -1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.877 6.770 1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.241 6.283 1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.085 5.377 0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.897 6.451 -3.179 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.412 5.369 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.176 6.265 -2.767 1.00 0.00 H new ATOM 222 N TYR A 12 1.932 4.751 -1.613 1.00 0.00 N ATOM 223 CA TYR A 12 1.780 3.300 -1.826 1.00 0.00 C ATOM 224 C TYR A 12 2.785 2.495 -1.009 1.00 0.00 C ATOM 225 O TYR A 12 3.959 2.389 -1.367 1.00 0.00 O ATOM 226 CB TYR A 12 1.906 2.972 -3.311 1.00 0.00 C ATOM 227 CG TYR A 12 0.658 3.321 -4.078 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.559 2.748 -3.741 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.688 4.241 -5.118 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.714 3.075 -4.419 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.465 4.573 -5.804 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.663 3.988 -5.451 1.00 0.00 C ATOM 233 OH TYR A 12 -2.815 4.320 -6.130 1.00 0.00 O ATOM 0 H TYR A 12 1.203 5.311 -2.055 1.00 0.00 H new ATOM 0 HA TYR A 12 0.786 3.016 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.752 3.515 -3.731 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.119 1.910 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.603 2.033 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.624 4.703 -5.394 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.653 2.619 -4.143 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.428 5.287 -6.613 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.182 5.151 -5.764 1.00 0.00 H new ATOM 243 N TYR A 13 2.318 1.971 0.115 1.00 0.00 N ATOM 244 CA TYR A 13 3.167 1.218 1.030 1.00 0.00 C ATOM 245 C TYR A 13 3.134 -0.281 0.741 1.00 0.00 C ATOM 246 O TYR A 13 2.729 -0.707 -0.341 1.00 0.00 O ATOM 247 CB TYR A 13 2.728 1.499 2.468 1.00 0.00 C ATOM 248 CG TYR A 13 2.111 2.867 2.610 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.673 3.950 1.954 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.959 3.071 3.352 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.118 5.193 2.030 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.391 4.325 3.441 1.00 0.00 C ATOM 253 CZ TYR A 13 0.974 5.386 2.777 1.00 0.00 C ATOM 254 OH TYR A 13 0.411 6.637 2.864 1.00 0.00 O ATOM 0 H TYR A 13 1.348 2.054 0.418 1.00 0.00 H new ATOM 0 HA TYR A 13 4.197 1.543 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.009 0.742 2.783 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.588 1.418 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.570 3.807 1.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.501 2.239 3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.572 6.023 1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.504 4.476 4.026 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.390 6.597 3.428 1.00 0.00 H new