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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 73:sc= 0.561 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.102 2.088 -1.190 1.00 0.00 N ATOM 115 CA VAL A 6 -4.820 2.899 -0.201 1.00 0.00 C ATOM 116 C VAL A 6 -4.117 4.231 -0.025 1.00 0.00 C ATOM 117 O VAL A 6 -4.751 5.279 0.019 1.00 0.00 O ATOM 118 CB VAL A 6 -4.907 2.203 1.163 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.441 3.146 2.234 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.761 0.947 1.075 1.00 0.00 C ATOM 0 HA VAL A 6 -5.833 3.044 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.897 1.911 1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.490 2.622 3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.777 4.006 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.438 3.486 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.809 0.470 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.767 1.213 0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.320 0.257 0.356 1.00 0.00 H new ATOM 130 N TYR A 7 -2.794 4.139 0.058 1.00 0.00 N ATOM 131 CA TYR A 7 -1.877 5.275 0.223 1.00 0.00 C ATOM 132 C TYR A 7 -2.554 6.642 0.324 1.00 0.00 C ATOM 133 O TYR A 7 -2.253 7.427 1.222 1.00 0.00 O ATOM 134 CB TYR A 7 -0.860 5.232 -0.919 1.00 0.00 C ATOM 135 CG TYR A 7 -1.184 6.095 -2.128 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.405 5.988 -2.793 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.253 7.005 -2.618 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.684 6.763 -3.902 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.528 7.784 -3.725 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.744 7.659 -4.363 1.00 0.00 C ATOM 141 OH TYR A 7 -2.020 8.434 -5.466 1.00 0.00 O ATOM 0 H TYR A 7 -2.308 3.243 0.011 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.387 5.162 1.190 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.110 5.538 -0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.758 4.199 -1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.145 5.287 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.702 7.104 -2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.635 6.667 -4.405 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.206 8.488 -4.089 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.253 9.013 -5.659 1.00 0.00 H new ATOM 151 N TYR A 8 -3.472 6.908 -0.583 1.00 0.00 N ATOM 152 CA TYR A 8 -4.213 8.155 -0.605 1.00 0.00 C ATOM 153 C TYR A 8 -3.311 9.360 -0.334 1.00 0.00 C ATOM 154 O TYR A 8 -3.187 9.816 0.792 1.00 0.00 O ATOM 155 CB TYR A 8 -5.341 8.057 0.416 1.00 0.00 C ATOM 156 CG TYR A 8 -4.870 7.865 1.851 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.439 8.943 2.620 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.847 6.603 2.434 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.001 8.768 3.916 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.413 6.421 3.733 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.989 7.507 4.469 1.00 0.00 C ATOM 162 OH TYR A 8 -3.552 7.330 5.763 1.00 0.00 O ATOM 0 H TYR A 8 -3.727 6.262 -1.330 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.629 8.312 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.944 8.963 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.990 7.225 0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.448 9.935 2.193 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.175 5.749 1.860 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.669 9.617 4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.406 5.433 4.170 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.608 6.381 6.000 1.00 0.00 H new ATOM 172 N ARG A 9 -2.653 9.857 -1.378 1.00 0.00 N ATOM 173 CA ARG A 9 -1.744 10.992 -1.236 1.00 0.00 C ATOM 174 C ARG A 9 -0.819 10.763 -0.052 1.00 0.00 C ATOM 175 O ARG A 9 -0.360 11.705 0.593 1.00 0.00 O ATOM 176 CB ARG A 9 -2.532 12.296 -1.052 1.00 0.00 C ATOM 177 CG ARG A 9 -3.289 12.384 0.268 1.00 0.00 C ATOM 178 CD ARG A 9 -3.655 13.821 0.607 1.00 0.00 C ATOM 179 NE ARG A 9 -5.094 13.988 0.802 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.780 13.418 1.789 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.165 12.638 2.671 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.085 13.627 1.897 1.00 0.00 N ATOM 0 H ARG A 9 -2.731 9.494 -2.328 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.147 11.080 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.842 13.137 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.242 12.398 -1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.195 11.781 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.678 11.965 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.129 14.125 1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.319 14.479 -0.194 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.602 14.577 0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.161 12.473 2.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.696 12.204 3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.563 14.225 1.223 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.611 13.190 2.654 1.00 0.00 H new ATOM 196 N GLY A 10 -0.572 9.490 0.232 1.00 0.00 N ATOM 197 CA GLY A 10 0.270 9.121 1.340 1.00 0.00 C ATOM 198 C GLY A 10 1.615 8.593 0.885 1.00 0.00 C ATOM 199 O GLY A 10 2.655 9.039 1.367 1.00 0.00 O ATOM 0 H GLY A 10 -0.948 8.702 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.421 9.987 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.233 8.362 1.939 1.00 0.00 H new ATOM 203 N ILE A 11 1.560 7.644 -0.055 1.00 0.00 N ATOM 204 CA ILE A 11 2.730 6.993 -0.654 1.00 0.00 C ATOM 205 C ILE A 11 2.595 5.469 -0.591 1.00 0.00 C ATOM 206 O ILE A 11 3.031 4.833 0.356 1.00 0.00 O ATOM 207 CB ILE A 11 4.065 7.454 -0.026 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.250 7.089 -0.929 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.257 6.887 1.375 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.188 5.685 -1.492 1.00 0.00 C ATOM 0 H ILE A 11 0.677 7.298 -0.430 1.00 0.00 H new ATOM 0 HA ILE A 11 2.757 7.302 -1.699 1.00 0.00 H new ATOM 0 HB ILE A 11 4.023 8.539 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.296 7.799 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.174 7.201 -0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.207 7.235 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.443 7.222 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.259 5.798 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.061 5.506 -2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.175 4.965 -0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.283 5.572 -2.089 1.00 0.00 H new ATOM 222 N TYR A 12 1.981 4.906 -1.635 1.00 0.00 N ATOM 223 CA TYR A 12 1.746 3.460 -1.759 1.00 0.00 C ATOM 224 C TYR A 12 2.658 2.606 -0.880 1.00 0.00 C ATOM 225 O TYR A 12 3.867 2.820 -0.812 1.00 0.00 O ATOM 226 CB TYR A 12 1.898 3.040 -3.220 1.00 0.00 C ATOM 227 CG TYR A 12 0.812 3.594 -4.111 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.522 3.287 -3.879 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.120 4.426 -5.179 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.521 3.794 -4.687 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.127 4.939 -5.992 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.191 4.619 -5.742 1.00 0.00 C ATOM 233 OH TYR A 12 -2.183 5.127 -6.550 1.00 0.00 O ATOM 0 H TYR A 12 1.629 5.444 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 12 0.730 3.282 -1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.868 3.374 -3.589 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.891 1.952 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.783 2.641 -3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.152 4.676 -5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.554 3.546 -4.494 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.382 5.587 -6.818 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.675 5.822 -6.066 1.00 0.00 H new ATOM 243 N TYR A 13 2.045 1.625 -0.220 1.00 0.00 N ATOM 244 CA TYR A 13 2.762 0.705 0.656 1.00 0.00 C ATOM 245 C TYR A 13 2.825 -0.683 0.025 1.00 0.00 C ATOM 246 O TYR A 13 1.883 -1.107 -0.645 1.00 0.00 O ATOM 247 CB TYR A 13 2.069 0.626 2.018 1.00 0.00 C ATOM 248 CG TYR A 13 1.601 1.969 2.522 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.290 3.117 2.185 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.468 2.087 3.315 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.875 4.353 2.620 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.041 3.325 3.761 1.00 0.00 C ATOM 253 CZ TYR A 13 0.748 4.457 3.410 1.00 0.00 C ATOM 254 OH TYR A 13 0.327 5.691 3.847 1.00 0.00 O ATOM 0 H TYR A 13 1.042 1.447 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 13 3.777 1.077 0.795 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.214 -0.046 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.756 0.191 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.173 3.042 1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.087 1.201 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.428 5.239 2.345 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.840 3.405 4.380 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.481 5.587 4.391 1.00 0.00 H new