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 -130:sc= -3.8! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.630 1.859 -1.642 1.00 0.00 N ATOM 115 CA VAL A 6 -4.416 3.081 -1.567 1.00 0.00 C ATOM 116 C VAL A 6 -3.520 4.297 -1.413 1.00 0.00 C ATOM 117 O VAL A 6 -3.186 4.963 -2.390 1.00 0.00 O ATOM 118 CB VAL A 6 -5.408 2.998 -0.389 1.00 0.00 C ATOM 119 CG1 VAL A 6 -6.067 4.345 -0.125 1.00 0.00 C ATOM 120 CG2 VAL A 6 -6.457 1.930 -0.655 1.00 0.00 C ATOM 0 HA VAL A 6 -4.973 3.187 -2.498 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.848 2.722 0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.760 4.253 0.711 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.302 5.083 0.117 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.611 4.665 -1.014 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.150 1.883 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.005 2.177 -1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.969 0.963 -0.777 1.00 0.00 H new ATOM 130 N TYR A 7 -3.118 4.551 -0.181 1.00 0.00 N ATOM 131 CA TYR A 7 -2.223 5.655 0.148 1.00 0.00 C ATOM 132 C TYR A 7 -2.900 7.014 0.191 1.00 0.00 C ATOM 133 O TYR A 7 -2.509 7.872 0.974 1.00 0.00 O ATOM 134 CB TYR A 7 -1.053 5.646 -0.828 1.00 0.00 C ATOM 135 CG TYR A 7 -1.134 6.574 -2.038 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.361 7.942 -1.919 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.942 6.061 -3.314 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.400 8.761 -3.033 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.984 6.872 -4.432 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.212 8.221 -4.286 1.00 0.00 C ATOM 141 OH TYR A 7 -1.251 9.033 -5.395 1.00 0.00 O ATOM 0 H TYR A 7 -3.402 3.997 0.627 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.869 5.495 1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.150 5.897 -0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.929 4.627 -1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.509 8.372 -0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.756 5.004 -3.435 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.577 9.820 -2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.839 6.449 -5.415 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.099 8.495 -6.200 1.00 0.00 H new ATOM 151 N TYR A 8 -3.871 7.214 -0.675 1.00 0.00 N ATOM 152 CA TYR A 8 -4.595 8.492 -0.779 1.00 0.00 C ATOM 153 C TYR A 8 -3.637 9.611 -1.152 1.00 0.00 C ATOM 154 O TYR A 8 -3.589 10.059 -2.298 1.00 0.00 O ATOM 155 CB TYR A 8 -5.336 8.867 0.521 1.00 0.00 C ATOM 156 CG TYR A 8 -4.978 8.050 1.745 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.545 6.801 1.968 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.064 8.530 2.677 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.211 6.056 3.084 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.723 7.792 3.790 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.300 6.555 3.991 1.00 0.00 C ATOM 162 OH TYR A 8 -3.963 5.815 5.102 1.00 0.00 O ATOM 0 H TYR A 8 -4.191 6.503 -1.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.345 8.362 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.140 9.917 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.408 8.773 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.257 6.406 1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.613 9.500 2.526 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.662 5.088 3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.008 8.180 4.501 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.308 6.309 5.638 1.00 0.00 H new ATOM 172 N ARG A 9 -2.874 10.040 -0.164 1.00 0.00 N ATOM 173 CA ARG A 9 -1.878 11.086 -0.325 1.00 0.00 C ATOM 174 C ARG A 9 -0.521 10.587 0.182 1.00 0.00 C ATOM 175 O ARG A 9 0.501 11.260 0.035 1.00 0.00 O ATOM 176 CB ARG A 9 -2.293 12.340 0.451 1.00 0.00 C ATOM 177 CG ARG A 9 -3.588 12.186 1.238 1.00 0.00 C ATOM 178 CD ARG A 9 -3.987 13.487 1.917 1.00 0.00 C ATOM 179 NE ARG A 9 -3.033 13.881 2.953 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.961 14.640 2.732 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.697 15.095 1.512 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.150 14.946 3.734 1.00 0.00 N ATOM 0 H ARG A 9 -2.928 9.668 0.784 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.799 11.339 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.492 12.609 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.403 13.168 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.386 11.865 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.468 11.405 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.058 14.278 1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.977 13.376 2.359 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.199 13.554 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.317 14.864 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.874 15.676 1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.347 14.600 4.673 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.329 15.527 3.566 1.00 0.00 H new ATOM 196 N GLY A 10 -0.534 9.402 0.793 1.00 0.00 N ATOM 197 CA GLY A 10 0.661 8.803 1.341 1.00 0.00 C ATOM 198 C GLY A 10 1.640 8.312 0.297 1.00 0.00 C ATOM 199 O GLY A 10 2.456 9.080 -0.209 1.00 0.00 O ATOM 0 H GLY A 10 -1.376 8.840 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.161 9.533 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.376 7.966 1.978 1.00 0.00 H new ATOM 203 N ILE A 11 1.551 7.018 -0.010 1.00 0.00 N ATOM 204 CA ILE A 11 2.431 6.379 -0.989 1.00 0.00 C ATOM 205 C ILE A 11 2.343 4.837 -0.952 1.00 0.00 C ATOM 206 O ILE A 11 3.269 4.160 -0.533 1.00 0.00 O ATOM 207 CB ILE A 11 3.908 6.826 -0.818 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.645 6.637 -2.138 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.625 6.080 0.303 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.287 5.331 -2.800 1.00 0.00 C ATOM 0 H ILE A 11 0.870 6.385 0.411 1.00 0.00 H new ATOM 0 HA ILE A 11 2.075 6.711 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 11 3.905 7.879 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.405 7.462 -2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.720 6.672 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.653 6.434 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.111 6.261 1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.624 5.011 0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.834 5.236 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.551 4.504 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.216 5.307 -3.001 1.00 0.00 H new ATOM 222 N TYR A 12 1.226 4.324 -1.440 1.00 0.00 N ATOM 223 CA TYR A 12 0.921 2.878 -1.536 1.00 0.00 C ATOM 224 C TYR A 12 1.577 1.993 -0.486 1.00 0.00 C ATOM 225 O TYR A 12 0.880 1.265 0.221 1.00 0.00 O ATOM 226 CB TYR A 12 1.208 2.365 -2.949 1.00 0.00 C ATOM 227 CG TYR A 12 0.096 2.692 -3.925 1.00 0.00 C ATOM 228 CD1 TYR A 12 -1.210 2.869 -3.481 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.348 2.836 -5.282 1.00 0.00 C ATOM 230 CE1 TYR A 12 -2.229 3.178 -4.350 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.670 3.146 -6.165 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.957 3.317 -5.694 1.00 0.00 C ATOM 233 OH TYR A 12 -2.972 3.625 -6.572 1.00 0.00 O ATOM 0 H TYR A 12 0.471 4.910 -1.796 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.144 2.801 -1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.141 2.801 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.352 1.285 -2.917 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.429 2.761 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.353 2.704 -5.654 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.236 3.311 -3.982 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.460 3.254 -7.219 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.611 3.688 -7.481 1.00 0.00 H new ATOM 243 N TYR A 13 2.886 2.047 -0.372 1.00 0.00 N ATOM 244 CA TYR A 13 3.607 1.250 0.617 1.00 0.00 C ATOM 245 C TYR A 13 3.804 -0.193 0.147 1.00 0.00 C ATOM 246 O TYR A 13 4.798 -0.501 -0.512 1.00 0.00 O ATOM 247 CB TYR A 13 2.911 1.298 1.998 1.00 0.00 C ATOM 248 CG TYR A 13 2.075 2.534 2.153 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.609 3.749 1.797 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.751 2.484 2.568 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.875 4.888 1.850 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.013 3.634 2.624 1.00 0.00 C ATOM 253 CZ TYR A 13 0.554 4.839 2.262 1.00 0.00 C ATOM 254 OH TYR A 13 -0.189 5.992 2.318 1.00 0.00 O ATOM 0 H TYR A 13 3.483 2.636 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 13 4.596 1.695 0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.283 0.416 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.663 1.266 2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.636 3.798 1.468 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.314 1.537 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.320 5.832 1.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.042 3.590 2.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.630 6.055 3.191 1.00 0.00 H new