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 139:sc= -1.79! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.796 1.973 -0.944 1.00 0.00 N ATOM 115 CA VAL A 6 -4.651 2.734 0.292 1.00 0.00 C ATOM 116 C VAL A 6 -3.885 4.006 0.055 1.00 0.00 C ATOM 117 O VAL A 6 -4.480 5.074 -0.029 1.00 0.00 O ATOM 118 CB VAL A 6 -3.991 1.912 1.429 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.559 2.812 2.579 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.948 0.842 1.927 1.00 0.00 C ATOM 0 HA VAL A 6 -5.660 2.983 0.620 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.100 1.431 1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.100 2.208 3.361 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.838 3.545 2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.429 3.328 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.473 0.272 2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.854 1.313 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.204 0.173 1.106 1.00 0.00 H new ATOM 130 N TYR A 7 -2.580 3.868 -0.090 1.00 0.00 N ATOM 131 CA TYR A 7 -1.680 4.989 -0.366 1.00 0.00 C ATOM 132 C TYR A 7 -2.251 6.335 0.121 1.00 0.00 C ATOM 133 O TYR A 7 -1.670 7.010 0.969 1.00 0.00 O ATOM 134 CB TYR A 7 -1.408 4.982 -1.875 1.00 0.00 C ATOM 135 CG TYR A 7 -1.754 6.250 -2.597 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.063 6.507 -2.989 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.772 7.178 -2.899 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.379 7.668 -3.667 1.00 0.00 C ATOM 139 CE2 TYR A 7 -1.076 8.332 -3.577 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.380 8.579 -3.962 1.00 0.00 C ATOM 141 OH TYR A 7 -2.687 9.736 -4.641 1.00 0.00 O ATOM 0 H TYR A 7 -2.104 2.969 -0.020 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.748 4.870 0.187 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.351 4.769 -2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.970 4.163 -2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.840 5.792 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.248 6.991 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.399 7.864 -3.965 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.298 9.045 -3.809 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.873 10.267 -4.767 1.00 0.00 H new ATOM 151 N TYR A 8 -3.406 6.675 -0.419 1.00 0.00 N ATOM 152 CA TYR A 8 -4.143 7.890 -0.086 1.00 0.00 C ATOM 153 C TYR A 8 -3.239 9.103 0.084 1.00 0.00 C ATOM 154 O TYR A 8 -2.787 9.403 1.180 1.00 0.00 O ATOM 155 CB TYR A 8 -4.958 7.653 1.181 1.00 0.00 C ATOM 156 CG TYR A 8 -4.110 7.345 2.397 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.615 8.365 3.199 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.794 6.037 2.733 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.831 8.093 4.296 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.011 5.751 3.832 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.529 6.783 4.612 1.00 0.00 C ATOM 162 OH TYR A 8 -1.746 6.507 5.710 1.00 0.00 O ATOM 0 H TYR A 8 -3.874 6.102 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.804 8.114 -0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.563 8.536 1.384 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.648 6.826 1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.850 9.391 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.168 5.228 2.123 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.454 8.900 4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.777 4.726 4.081 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.629 5.538 5.793 1.00 0.00 H new ATOM 172 N ARG A 9 -2.971 9.799 -1.017 1.00 0.00 N ATOM 173 CA ARG A 9 -2.121 10.984 -0.984 1.00 0.00 C ATOM 174 C ARG A 9 -0.925 10.734 -0.091 1.00 0.00 C ATOM 175 O ARG A 9 -0.405 11.642 0.555 1.00 0.00 O ATOM 176 CB ARG A 9 -2.908 12.183 -0.456 1.00 0.00 C ATOM 177 CG ARG A 9 -3.430 11.989 0.964 1.00 0.00 C ATOM 178 CD ARG A 9 -3.906 13.301 1.567 1.00 0.00 C ATOM 179 NE ARG A 9 -3.787 13.309 3.023 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.539 12.566 3.833 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.467 11.758 3.335 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.365 12.633 5.146 1.00 0.00 N ATOM 0 H ARG A 9 -3.330 9.563 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.780 11.198 -1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.270 13.067 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.750 12.377 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.251 11.272 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.643 11.565 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.324 14.123 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.945 13.473 1.287 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.087 13.920 3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.608 11.703 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.039 11.192 3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.655 13.254 5.535 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.941 12.064 5.766 1.00 0.00 H new ATOM 196 N GLY A 10 -0.522 9.478 -0.040 1.00 0.00 N ATOM 197 CA GLY A 10 0.571 9.094 0.794 1.00 0.00 C ATOM 198 C GLY A 10 1.739 8.565 0.004 1.00 0.00 C ATOM 199 O GLY A 10 2.567 9.337 -0.479 1.00 0.00 O ATOM 0 H GLY A 10 -0.943 8.716 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.894 9.952 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.237 8.332 1.498 1.00 0.00 H new ATOM 203 N ILE A 11 1.799 7.246 -0.141 1.00 0.00 N ATOM 204 CA ILE A 11 2.873 6.612 -0.890 1.00 0.00 C ATOM 205 C ILE A 11 2.805 5.076 -0.808 1.00 0.00 C ATOM 206 O ILE A 11 3.763 4.410 -0.435 1.00 0.00 O ATOM 207 CB ILE A 11 4.274 7.152 -0.460 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.280 6.963 -1.593 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.794 6.518 0.827 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.008 5.737 -2.422 1.00 0.00 C ATOM 0 H ILE A 11 1.116 6.597 0.251 1.00 0.00 H new ATOM 0 HA ILE A 11 2.731 6.880 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 11 4.151 8.215 -0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.262 7.842 -2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.284 6.896 -1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.771 6.936 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.099 6.724 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.885 5.440 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.756 5.658 -3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.054 4.852 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.017 5.813 -2.869 1.00 0.00 H new ATOM 222 N TYR A 12 1.658 4.539 -1.211 1.00 0.00 N ATOM 223 CA TYR A 12 1.404 3.084 -1.245 1.00 0.00 C ATOM 224 C TYR A 12 1.921 2.323 -0.032 1.00 0.00 C ATOM 225 O TYR A 12 1.127 1.808 0.752 1.00 0.00 O ATOM 226 CB TYR A 12 1.941 2.494 -2.544 1.00 0.00 C ATOM 227 CG TYR A 12 1.091 2.885 -3.726 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.294 2.852 -3.631 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.656 3.308 -4.920 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.091 3.222 -4.687 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.863 3.683 -5.988 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.512 3.639 -5.867 1.00 0.00 C ATOM 233 OH TYR A 12 -1.306 4.012 -6.926 1.00 0.00 O ATOM 0 H TYR A 12 0.865 5.097 -1.528 1.00 0.00 H new ATOM 0 HA TYR A 12 0.322 2.961 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.964 2.834 -2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.975 1.408 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.754 2.529 -2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.731 3.345 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.166 3.186 -4.593 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.316 4.009 -6.913 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.741 4.280 -7.680 1.00 0.00 H new ATOM 243 N TYR A 13 3.232 2.267 0.126 1.00 0.00 N ATOM 244 CA TYR A 13 3.860 1.594 1.266 1.00 0.00 C ATOM 245 C TYR A 13 4.102 0.105 1.029 1.00 0.00 C ATOM 246 O TYR A 13 4.909 -0.511 1.727 1.00 0.00 O ATOM 247 CB TYR A 13 3.049 1.770 2.563 1.00 0.00 C ATOM 248 CG TYR A 13 2.290 3.065 2.597 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.856 4.196 2.056 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.006 3.146 3.113 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.186 5.382 2.021 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.312 4.336 3.086 1.00 0.00 C ATOM 253 CZ TYR A 13 0.904 5.456 2.535 1.00 0.00 C ATOM 254 OH TYR A 13 0.220 6.645 2.511 1.00 0.00 O ATOM 0 H TYR A 13 3.896 2.684 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 13 4.828 2.082 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.350 0.940 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.724 1.726 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.855 4.143 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.545 2.268 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.653 6.258 1.595 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.687 4.393 3.492 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.713 6.480 2.262 1.00 0.00 H new