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 166:sc= -0.951 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.081 1.943 -0.578 1.00 0.00 N ATOM 115 CA VAL A 6 -4.810 2.868 0.286 1.00 0.00 C ATOM 116 C VAL A 6 -4.133 4.226 0.362 1.00 0.00 C ATOM 117 O VAL A 6 -4.774 5.230 0.635 1.00 0.00 O ATOM 118 CB VAL A 6 -4.895 2.302 1.708 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.635 3.257 2.637 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.554 0.930 1.706 1.00 0.00 C ATOM 0 HA VAL A 6 -5.804 2.989 -0.145 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.878 2.191 2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.680 2.829 3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.108 4.211 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.647 3.415 2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.603 0.549 2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.562 1.011 1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.969 0.246 1.091 1.00 0.00 H new ATOM 130 N TYR A 7 -2.835 4.224 0.129 1.00 0.00 N ATOM 131 CA TYR A 7 -1.985 5.418 0.161 1.00 0.00 C ATOM 132 C TYR A 7 -2.723 6.745 0.000 1.00 0.00 C ATOM 133 O TYR A 7 -2.343 7.750 0.586 1.00 0.00 O ATOM 134 CB TYR A 7 -0.955 5.254 -0.951 1.00 0.00 C ATOM 135 CG TYR A 7 -1.102 6.181 -2.168 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.306 6.299 -2.877 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.020 6.935 -2.614 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.413 7.134 -3.972 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.125 7.767 -3.712 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.322 7.863 -4.386 1.00 0.00 C ATOM 141 OH TYR A 7 -1.426 8.692 -5.480 1.00 0.00 O ATOM 0 H TYR A 7 -2.320 3.373 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.536 5.479 1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.036 5.408 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.994 4.223 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.165 5.726 -2.561 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.922 6.868 -2.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.351 7.214 -4.502 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.729 8.340 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.566 9.135 -5.638 1.00 0.00 H new ATOM 151 N TYR A 8 -3.733 6.718 -0.837 1.00 0.00 N ATOM 152 CA TYR A 8 -4.543 7.879 -1.193 1.00 0.00 C ATOM 153 C TYR A 8 -3.696 9.106 -1.536 1.00 0.00 C ATOM 154 O TYR A 8 -3.703 9.582 -2.671 1.00 0.00 O ATOM 155 CB TYR A 8 -5.599 8.201 -0.137 1.00 0.00 C ATOM 156 CG TYR A 8 -5.267 7.854 1.310 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.323 8.571 2.043 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.931 6.815 1.952 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.048 8.255 3.360 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.663 6.496 3.270 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.720 7.217 3.969 1.00 0.00 C ATOM 162 OH TYR A 8 -4.453 6.903 5.281 1.00 0.00 O ATOM 0 H TYR A 8 -4.030 5.864 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.077 7.601 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.813 9.269 -0.188 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.517 7.679 -0.407 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.797 9.389 1.573 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.671 6.245 1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.309 8.819 3.910 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.191 5.685 3.750 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.013 6.148 5.557 1.00 0.00 H new ATOM 172 N ARG A 9 -2.964 9.590 -0.560 1.00 0.00 N ATOM 173 CA ARG A 9 -2.087 10.738 -0.722 1.00 0.00 C ATOM 174 C ARG A 9 -0.852 10.546 0.148 1.00 0.00 C ATOM 175 O ARG A 9 -0.259 11.505 0.641 1.00 0.00 O ATOM 176 CB ARG A 9 -2.822 12.023 -0.336 1.00 0.00 C ATOM 177 CG ARG A 9 -3.113 12.144 1.153 1.00 0.00 C ATOM 178 CD ARG A 9 -2.226 13.188 1.815 1.00 0.00 C ATOM 179 NE ARG A 9 -1.752 12.751 3.126 1.00 0.00 N ATOM 180 CZ ARG A 9 -2.534 12.632 4.196 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.826 12.922 4.118 1.00 0.00 N ATOM 182 NH2 ARG A 9 -2.021 12.224 5.349 1.00 0.00 N ATOM 0 H ARG A 9 -2.957 9.197 0.381 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.783 10.823 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.225 12.879 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.762 12.071 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.160 12.410 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.960 11.178 1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.371 13.398 1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.781 14.120 1.922 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.763 12.524 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.225 13.238 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.420 12.829 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.028 12.002 5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.620 12.133 6.170 1.00 0.00 H new ATOM 196 N GLY A 10 -0.493 9.281 0.343 1.00 0.00 N ATOM 197 CA GLY A 10 0.642 8.933 1.165 1.00 0.00 C ATOM 198 C GLY A 10 1.827 8.460 0.362 1.00 0.00 C ATOM 199 O GLY A 10 2.729 9.237 0.058 1.00 0.00 O ATOM 0 H GLY A 10 -0.980 8.482 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.934 9.800 1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.350 8.151 1.866 1.00 0.00 H new ATOM 203 N ILE A 11 1.803 7.175 0.012 1.00 0.00 N ATOM 204 CA ILE A 11 2.860 6.544 -0.772 1.00 0.00 C ATOM 205 C ILE A 11 2.788 5.011 -0.655 1.00 0.00 C ATOM 206 O ILE A 11 3.619 4.358 -0.041 1.00 0.00 O ATOM 207 CB ILE A 11 4.269 7.100 -0.428 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.261 6.774 -1.541 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.786 6.610 0.909 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.347 5.302 -1.840 1.00 0.00 C ATOM 0 H ILE A 11 1.046 6.541 0.266 1.00 0.00 H new ATOM 0 HA ILE A 11 2.690 6.802 -1.817 1.00 0.00 H new ATOM 0 HB ILE A 11 4.167 8.182 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.970 7.307 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.248 7.140 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.774 7.032 1.094 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.104 6.923 1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.853 5.522 0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.068 5.135 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.666 4.767 -0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.369 4.936 -2.152 1.00 0.00 H new ATOM 222 N TYR A 12 1.753 4.488 -1.300 1.00 0.00 N ATOM 223 CA TYR A 12 1.421 3.055 -1.392 1.00 0.00 C ATOM 224 C TYR A 12 1.969 2.159 -0.300 1.00 0.00 C ATOM 225 O TYR A 12 1.195 1.509 0.404 1.00 0.00 O ATOM 226 CB TYR A 12 1.811 2.524 -2.770 1.00 0.00 C ATOM 227 CG TYR A 12 0.962 3.105 -3.878 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.410 3.244 -3.715 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.527 3.523 -5.075 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.198 3.781 -4.711 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.745 4.062 -6.081 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.617 4.190 -5.894 1.00 0.00 C ATOM 233 OH TYR A 12 -1.397 4.728 -6.891 1.00 0.00 O ATOM 0 H TYR A 12 1.084 5.073 -1.801 1.00 0.00 H new ATOM 0 HA TYR A 12 0.343 3.012 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.859 2.755 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.717 1.438 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.869 2.925 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.592 3.426 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.264 3.881 -4.566 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.198 4.381 -7.008 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.832 4.965 -7.656 1.00 0.00 H new ATOM 243 N TYR A 13 3.273 2.078 -0.173 1.00 0.00 N ATOM 244 CA TYR A 13 3.882 1.212 0.826 1.00 0.00 C ATOM 245 C TYR A 13 3.902 -0.227 0.326 1.00 0.00 C ATOM 246 O TYR A 13 3.498 -0.500 -0.805 1.00 0.00 O ATOM 247 CB TYR A 13 3.133 1.275 2.165 1.00 0.00 C ATOM 248 CG TYR A 13 2.596 2.643 2.451 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.446 3.722 2.417 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.249 2.866 2.707 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.988 4.991 2.630 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.776 4.142 2.929 1.00 0.00 C ATOM 253 CZ TYR A 13 1.651 5.206 2.888 1.00 0.00 C ATOM 254 OH TYR A 13 1.190 6.485 3.103 1.00 0.00 O ATOM 0 H TYR A 13 3.938 2.598 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 13 4.901 1.564 0.989 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.311 0.559 2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.805 0.975 2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.496 3.564 2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.565 2.031 2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.673 5.825 2.596 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.272 4.306 3.133 1.00 0.00 H new ATOM 0 HH TYR A 13 0.212 6.494 3.047 1.00 0.00 H new