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 119:sc= -1.7! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.688 2.132 -1.296 1.00 0.00 N ATOM 115 CA VAL A 6 -4.922 2.929 -0.095 1.00 0.00 C ATOM 116 C VAL A 6 -4.078 4.178 -0.077 1.00 0.00 C ATOM 117 O VAL A 6 -4.579 5.253 0.227 1.00 0.00 O ATOM 118 CB VAL A 6 -4.634 2.140 1.180 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.801 3.010 2.420 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.520 0.908 1.259 1.00 0.00 C ATOM 0 HA VAL A 6 -5.977 3.201 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.595 1.813 1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.589 2.419 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.110 3.851 2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.824 3.383 2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.299 0.359 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.567 1.212 1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.330 0.268 0.398 1.00 0.00 H new ATOM 130 N TYR A 7 -2.812 4.011 -0.417 1.00 0.00 N ATOM 131 CA TYR A 7 -1.832 5.094 -0.476 1.00 0.00 C ATOM 132 C TYR A 7 -2.354 6.434 0.072 1.00 0.00 C ATOM 133 O TYR A 7 -1.753 7.039 0.960 1.00 0.00 O ATOM 134 CB TYR A 7 -1.380 5.199 -1.927 1.00 0.00 C ATOM 135 CG TYR A 7 -1.621 6.526 -2.599 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.898 6.914 -2.990 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.562 7.379 -2.863 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.108 8.125 -3.620 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.761 8.584 -3.494 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.034 8.957 -3.873 1.00 0.00 C ATOM 141 OH TYR A 7 -2.236 10.161 -4.506 1.00 0.00 O ATOM 0 H TYR A 7 -2.423 3.101 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.993 4.860 0.179 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.313 4.980 -1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.888 4.425 -2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.736 6.260 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.437 7.093 -2.568 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.105 8.420 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.076 9.237 -3.692 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.379 10.625 -4.607 1.00 0.00 H new ATOM 151 N TYR A 8 -3.478 6.859 -0.465 1.00 0.00 N ATOM 152 CA TYR A 8 -4.150 8.093 -0.071 1.00 0.00 C ATOM 153 C TYR A 8 -3.171 9.242 0.146 1.00 0.00 C ATOM 154 O TYR A 8 -2.649 9.422 1.241 1.00 0.00 O ATOM 155 CB TYR A 8 -4.981 7.847 1.187 1.00 0.00 C ATOM 156 CG TYR A 8 -4.158 7.566 2.431 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.698 8.604 3.229 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.844 6.266 2.806 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.949 8.360 4.359 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.095 6.010 3.939 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.647 7.062 4.712 1.00 0.00 C ATOM 162 OH TYR A 8 -1.901 6.814 5.842 1.00 0.00 O ATOM 0 H TYR A 8 -3.965 6.351 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.806 8.391 -0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.609 8.719 1.370 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.649 7.004 1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.932 9.623 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.191 5.441 2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.600 9.182 4.966 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.862 4.993 4.218 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.779 5.847 5.948 1.00 0.00 H new ATOM 172 N ARG A 9 -2.911 10.009 -0.915 1.00 0.00 N ATOM 173 CA ARG A 9 -1.984 11.141 -0.852 1.00 0.00 C ATOM 174 C ARG A 9 -0.836 10.811 0.077 1.00 0.00 C ATOM 175 O ARG A 9 -0.326 11.664 0.803 1.00 0.00 O ATOM 176 CB ARG A 9 -2.703 12.409 -0.376 1.00 0.00 C ATOM 177 CG ARG A 9 -3.101 12.387 1.098 1.00 0.00 C ATOM 178 CD ARG A 9 -2.197 13.276 1.941 1.00 0.00 C ATOM 179 NE ARG A 9 -1.494 12.512 2.969 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.714 13.058 3.898 1.00 0.00 C ATOM 181 NH1 ARG A 9 -0.529 14.373 3.935 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.116 12.286 4.795 1.00 0.00 N ATOM 0 H ARG A 9 -3.332 9.865 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.594 11.327 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.056 13.268 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.598 12.554 -0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.134 12.718 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.056 11.364 1.472 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.471 13.772 1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.792 14.058 2.412 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.608 11.498 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.987 14.972 3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.071 14.784 4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.255 11.276 4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.483 12.702 5.508 1.00 0.00 H new ATOM 196 N GLY A 10 -0.466 9.543 0.068 1.00 0.00 N ATOM 197 CA GLY A 10 0.576 9.075 0.925 1.00 0.00 C ATOM 198 C GLY A 10 1.765 8.554 0.155 1.00 0.00 C ATOM 199 O GLY A 10 2.639 9.327 -0.236 1.00 0.00 O ATOM 0 H GLY A 10 -0.881 8.828 -0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.897 9.886 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.187 8.284 1.566 1.00 0.00 H new ATOM 203 N ILE A 11 1.787 7.243 -0.084 1.00 0.00 N ATOM 204 CA ILE A 11 2.874 6.621 -0.834 1.00 0.00 C ATOM 205 C ILE A 11 2.815 5.087 -0.789 1.00 0.00 C ATOM 206 O ILE A 11 3.733 4.423 -0.330 1.00 0.00 O ATOM 207 CB ILE A 11 4.271 7.137 -0.385 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.280 6.949 -1.517 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.773 6.480 0.899 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.060 5.670 -2.293 1.00 0.00 C ATOM 0 H ILE A 11 1.066 6.594 0.231 1.00 0.00 H new ATOM 0 HA ILE A 11 2.730 6.922 -1.872 1.00 0.00 H new ATOM 0 HB ILE A 11 4.162 8.198 -0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.217 7.797 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.288 6.948 -1.102 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.752 6.885 1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.072 6.682 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.853 5.403 0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.806 5.591 -3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.151 4.817 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.063 5.679 -2.734 1.00 0.00 H new ATOM 222 N TYR A 12 1.734 4.547 -1.325 1.00 0.00 N ATOM 223 CA TYR A 12 1.506 3.092 -1.413 1.00 0.00 C ATOM 224 C TYR A 12 1.959 2.306 -0.198 1.00 0.00 C ATOM 225 O TYR A 12 1.131 1.712 0.496 1.00 0.00 O ATOM 226 CB TYR A 12 2.135 2.525 -2.687 1.00 0.00 C ATOM 227 CG TYR A 12 1.118 2.381 -3.786 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.204 3.393 -4.006 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.035 1.233 -4.562 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.771 3.279 -4.970 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.066 1.111 -5.540 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.837 2.138 -5.741 1.00 0.00 C ATOM 233 OH TYR A 12 -1.806 2.018 -6.709 1.00 0.00 O ATOM 0 H TYR A 12 0.974 5.102 -1.719 1.00 0.00 H new ATOM 0 HA TYR A 12 0.423 2.970 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.941 3.180 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.581 1.554 -2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.256 4.292 -3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.735 0.427 -4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.481 4.079 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.015 0.217 -6.144 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.711 1.154 -7.161 1.00 0.00 H new ATOM 243 N TYR A 13 3.255 2.297 0.055 1.00 0.00 N ATOM 244 CA TYR A 13 3.824 1.587 1.196 1.00 0.00 C ATOM 245 C TYR A 13 4.176 0.151 0.829 1.00 0.00 C ATOM 246 O TYR A 13 4.076 -0.762 1.649 1.00 0.00 O ATOM 247 CB TYR A 13 2.884 1.640 2.419 1.00 0.00 C ATOM 248 CG TYR A 13 2.131 2.948 2.499 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.722 4.104 2.025 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.835 3.026 2.991 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.063 5.299 2.031 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.159 4.229 3.005 1.00 0.00 C ATOM 253 CZ TYR A 13 0.775 5.364 2.520 1.00 0.00 C ATOM 254 OH TYR A 13 0.104 6.562 2.536 1.00 0.00 O ATOM 0 H TYR A 13 3.945 2.779 -0.521 1.00 0.00 H new ATOM 0 HA TYR A 13 4.748 2.095 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.173 0.815 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.466 1.501 3.330 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.730 4.061 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.351 2.136 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.547 6.188 1.655 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.847 4.282 3.394 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.703 6.492 1.984 1.00 0.00 H new