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 30:sc= -0.0503 USER MOD Single : A 12 TYR OH : rot 87:sc= 1.9 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.902 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.466 1.948 -0.833 1.00 0.00 N ATOM 115 CA VAL A 6 -4.902 3.141 -0.123 1.00 0.00 C ATOM 116 C VAL A 6 -4.120 4.353 -0.587 1.00 0.00 C ATOM 117 O VAL A 6 -4.642 5.191 -1.315 1.00 0.00 O ATOM 118 CB VAL A 6 -4.758 2.976 1.405 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.923 4.307 2.126 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.765 1.963 1.918 1.00 0.00 C ATOM 0 HA VAL A 6 -5.958 3.288 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.752 2.611 1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.816 4.155 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.160 5.005 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.911 4.715 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.655 1.854 2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.774 2.305 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.590 1.001 1.437 1.00 0.00 H new ATOM 130 N TYR A 7 -2.867 4.407 -0.174 1.00 0.00 N ATOM 131 CA TYR A 7 -1.950 5.484 -0.535 1.00 0.00 C ATOM 132 C TYR A 7 -2.616 6.858 -0.516 1.00 0.00 C ATOM 133 O TYR A 7 -2.222 7.725 0.248 1.00 0.00 O ATOM 134 CB TYR A 7 -1.356 5.198 -1.910 1.00 0.00 C ATOM 135 CG TYR A 7 -1.603 6.278 -2.936 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.761 6.269 -3.708 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.678 7.293 -3.141 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.988 7.248 -4.655 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.896 8.270 -4.091 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.050 8.244 -4.848 1.00 0.00 C ATOM 141 OH TYR A 7 -2.269 9.218 -5.796 1.00 0.00 O ATOM 0 H TYR A 7 -2.448 3.698 0.429 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.161 5.514 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.281 5.054 -1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.768 4.260 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.491 5.486 -3.565 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.225 7.318 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.894 7.235 -5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.166 9.052 -4.242 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.514 9.843 -5.804 1.00 0.00 H new ATOM 151 N TYR A 8 -3.622 7.033 -1.368 1.00 0.00 N ATOM 152 CA TYR A 8 -4.363 8.279 -1.489 1.00 0.00 C ATOM 153 C TYR A 8 -3.446 9.496 -1.397 1.00 0.00 C ATOM 154 O TYR A 8 -3.056 10.064 -2.417 1.00 0.00 O ATOM 155 CB TYR A 8 -5.515 8.286 -0.484 1.00 0.00 C ATOM 156 CG TYR A 8 -5.141 8.383 0.992 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.388 7.394 1.628 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.572 9.460 1.757 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.078 7.481 2.969 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.259 9.555 3.101 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.513 8.563 3.702 1.00 0.00 C ATOM 162 OH TYR A 8 -4.205 8.653 5.040 1.00 0.00 O ATOM 0 H TYR A 8 -3.948 6.302 -2.001 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.805 8.347 -2.483 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.170 9.124 -0.724 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.097 7.375 -0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.042 6.544 1.059 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.162 10.237 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.496 6.704 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.598 10.403 3.678 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.350 8.206 5.210 1.00 0.00 H new ATOM 172 N ARG A 9 -3.059 9.855 -0.196 1.00 0.00 N ATOM 173 CA ARG A 9 -2.137 10.955 0.014 1.00 0.00 C ATOM 174 C ARG A 9 -1.008 10.451 0.891 1.00 0.00 C ATOM 175 O ARG A 9 -0.533 11.133 1.800 1.00 0.00 O ATOM 176 CB ARG A 9 -2.838 12.151 0.662 1.00 0.00 C ATOM 177 CG ARG A 9 -3.398 11.850 2.042 1.00 0.00 C ATOM 178 CD ARG A 9 -3.149 12.997 3.008 1.00 0.00 C ATOM 179 NE ARG A 9 -3.981 12.895 4.204 1.00 0.00 N ATOM 180 CZ ARG A 9 -3.775 12.010 5.177 1.00 0.00 C ATOM 181 NH1 ARG A 9 -2.764 11.152 5.102 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.582 11.983 6.229 1.00 0.00 N ATOM 0 H ARG A 9 -3.370 9.398 0.661 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.747 11.300 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.133 12.979 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.649 12.482 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.469 11.662 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.941 10.940 2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.098 13.006 3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.350 13.944 2.506 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.766 13.540 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.140 11.169 4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.612 10.477 5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.360 12.640 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.425 11.305 6.975 1.00 0.00 H new ATOM 196 N GLY A 10 -0.617 9.218 0.604 1.00 0.00 N ATOM 197 CA GLY A 10 0.418 8.550 1.341 1.00 0.00 C ATOM 198 C GLY A 10 1.645 8.295 0.494 1.00 0.00 C ATOM 199 O GLY A 10 2.395 9.219 0.178 1.00 0.00 O ATOM 0 H GLY A 10 -1.017 8.660 -0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.694 9.153 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.037 7.602 1.722 1.00 0.00 H new ATOM 203 N ILE A 11 1.835 7.038 0.114 1.00 0.00 N ATOM 204 CA ILE A 11 2.963 6.639 -0.713 1.00 0.00 C ATOM 205 C ILE A 11 2.962 5.133 -0.915 1.00 0.00 C ATOM 206 O ILE A 11 3.805 4.418 -0.377 1.00 0.00 O ATOM 207 CB ILE A 11 4.312 7.092 -0.101 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.407 7.192 -1.180 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.753 6.180 1.037 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.060 6.524 -2.500 1.00 0.00 C ATOM 0 H ILE A 11 1.214 6.271 0.370 1.00 0.00 H new ATOM 0 HA ILE A 11 2.853 7.132 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 11 4.156 8.086 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.620 8.245 -1.366 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.322 6.745 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.703 6.532 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.000 6.191 1.825 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.872 5.163 0.663 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.888 6.645 -3.198 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.878 5.462 -2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.164 6.985 -2.917 1.00 0.00 H new ATOM 222 N TYR A 12 1.994 4.660 -1.691 1.00 0.00 N ATOM 223 CA TYR A 12 1.840 3.233 -1.969 1.00 0.00 C ATOM 224 C TYR A 12 2.856 2.401 -1.203 1.00 0.00 C ATOM 225 O TYR A 12 3.978 2.173 -1.654 1.00 0.00 O ATOM 226 CB TYR A 12 1.930 2.973 -3.466 1.00 0.00 C ATOM 227 CG TYR A 12 0.687 3.416 -4.188 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.550 2.910 -3.821 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.744 4.342 -5.218 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.703 3.313 -4.460 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.405 4.752 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.627 4.235 -5.484 1.00 0.00 C ATOM 233 OH TYR A 12 -2.775 4.638 -6.128 1.00 0.00 O ATOM 0 H TYR A 12 1.296 5.250 -2.144 1.00 0.00 H new ATOM 0 HA TYR A 12 0.852 2.927 -1.625 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.794 3.498 -3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.092 1.909 -3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.612 2.188 -3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.699 4.749 -5.516 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.659 2.910 -4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.348 5.471 -6.673 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.172 5.393 -5.646 1.00 0.00 H new ATOM 243 N TYR A 13 2.442 1.994 -0.017 1.00 0.00 N ATOM 244 CA TYR A 13 3.283 1.225 0.888 1.00 0.00 C ATOM 245 C TYR A 13 3.513 -0.190 0.365 1.00 0.00 C ATOM 246 O TYR A 13 2.598 -1.016 0.360 1.00 0.00 O ATOM 247 CB TYR A 13 2.636 1.200 2.273 1.00 0.00 C ATOM 248 CG TYR A 13 1.844 2.457 2.550 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.331 3.695 2.145 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.603 2.413 3.174 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.618 4.840 2.356 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.122 3.569 3.388 1.00 0.00 C ATOM 253 CZ TYR A 13 0.389 4.782 2.978 1.00 0.00 C ATOM 254 OH TYR A 13 -0.328 5.936 3.188 1.00 0.00 O ATOM 0 H TYR A 13 1.510 2.187 0.349 1.00 0.00 H new ATOM 0 HA TYR A 13 4.261 1.702 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.980 0.333 2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.409 1.084 3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.291 3.752 1.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.201 1.464 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.017 5.791 2.036 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.085 3.523 3.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.172 5.720 3.637 1.00 0.00 H new