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 -140:sc= -4.04! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.454 1.394 -0.845 1.00 0.00 N ATOM 115 CA VAL A 6 -3.968 2.464 -0.027 1.00 0.00 C ATOM 116 C VAL A 6 -2.911 3.482 0.305 1.00 0.00 C ATOM 117 O VAL A 6 -1.825 3.137 0.768 1.00 0.00 O ATOM 118 CB VAL A 6 -4.463 1.889 1.278 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.918 2.981 2.242 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.562 0.867 1.047 1.00 0.00 C ATOM 0 HA VAL A 6 -4.764 2.950 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.622 1.376 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.267 2.526 3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.083 3.648 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.730 3.551 1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.898 0.471 2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.400 1.343 0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.178 0.053 0.432 1.00 0.00 H new ATOM 130 N TYR A 7 -3.233 4.740 0.075 1.00 0.00 N ATOM 131 CA TYR A 7 -2.284 5.784 0.371 1.00 0.00 C ATOM 132 C TYR A 7 -2.881 7.173 0.300 1.00 0.00 C ATOM 133 O TYR A 7 -2.417 8.082 0.979 1.00 0.00 O ATOM 134 CB TYR A 7 -1.140 5.624 -0.584 1.00 0.00 C ATOM 135 CG TYR A 7 -1.272 6.391 -1.892 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.383 7.781 -1.937 1.00 0.00 C ATOM 137 CD2 TYR A 7 -1.261 5.705 -3.087 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.481 8.448 -3.146 1.00 0.00 C ATOM 139 CE2 TYR A 7 -1.355 6.360 -4.299 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.463 7.732 -4.323 1.00 0.00 C ATOM 141 OH TYR A 7 -1.558 8.391 -5.528 1.00 0.00 O ATOM 0 H TYR A 7 -4.125 5.055 -0.307 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.948 5.683 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.225 5.943 -0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.025 4.565 -0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.393 8.344 -1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.177 4.628 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.571 9.524 -3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.344 5.799 -5.222 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.529 7.740 -6.260 1.00 0.00 H new ATOM 151 N TYR A 8 -3.886 7.332 -0.537 1.00 0.00 N ATOM 152 CA TYR A 8 -4.560 8.624 -0.714 1.00 0.00 C ATOM 153 C TYR A 8 -3.576 9.669 -1.224 1.00 0.00 C ATOM 154 O TYR A 8 -3.507 9.953 -2.419 1.00 0.00 O ATOM 155 CB TYR A 8 -5.187 9.103 0.606 1.00 0.00 C ATOM 156 CG TYR A 8 -4.821 8.263 1.814 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.357 6.994 1.997 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.901 8.727 2.747 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.993 6.215 3.082 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.527 7.956 3.827 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.076 6.701 3.992 1.00 0.00 C ATOM 162 OH TYR A 8 -3.704 5.927 5.068 1.00 0.00 O ATOM 0 H TYR A 8 -4.264 6.582 -1.115 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.355 8.490 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.879 10.133 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.272 9.109 0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.069 6.609 1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.471 9.710 2.624 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.424 5.234 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.808 8.332 4.540 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.050 6.415 5.611 1.00 0.00 H new ATOM 172 N ARG A 9 -2.811 10.217 -0.297 1.00 0.00 N ATOM 173 CA ARG A 9 -1.791 11.213 -0.597 1.00 0.00 C ATOM 174 C ARG A 9 -0.430 10.692 -0.135 1.00 0.00 C ATOM 175 O ARG A 9 0.612 11.275 -0.435 1.00 0.00 O ATOM 176 CB ARG A 9 -2.113 12.536 0.101 1.00 0.00 C ATOM 177 CG ARG A 9 -2.406 12.386 1.584 1.00 0.00 C ATOM 178 CD ARG A 9 -2.585 13.737 2.256 1.00 0.00 C ATOM 179 NE ARG A 9 -1.490 14.654 1.945 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.263 14.542 2.449 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.031 13.554 3.285 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.673 15.420 2.116 1.00 0.00 N ATOM 0 H ARG A 9 -2.879 9.983 0.694 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.768 11.391 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.273 13.219 -0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.974 12.994 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.308 11.789 1.719 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.591 11.845 2.064 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.529 14.178 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.647 13.599 3.336 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.677 15.425 1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.685 12.875 3.544 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.973 13.473 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.453 16.181 1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.613 15.334 2.502 1.00 0.00 H new ATOM 196 N GLY A 10 -0.467 9.580 0.600 1.00 0.00 N ATOM 197 CA GLY A 10 0.728 8.957 1.112 1.00 0.00 C ATOM 198 C GLY A 10 1.616 8.403 0.025 1.00 0.00 C ATOM 199 O GLY A 10 2.368 9.141 -0.607 1.00 0.00 O ATOM 0 H GLY A 10 -1.329 9.096 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.290 9.686 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.449 8.152 1.791 1.00 0.00 H new ATOM 203 N ILE A 11 1.508 7.090 -0.190 1.00 0.00 N ATOM 204 CA ILE A 11 2.286 6.387 -1.207 1.00 0.00 C ATOM 205 C ILE A 11 2.302 4.856 -1.004 1.00 0.00 C ATOM 206 O ILE A 11 3.306 4.270 -0.614 1.00 0.00 O ATOM 207 CB ILE A 11 3.734 6.932 -1.314 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.342 6.541 -2.663 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.617 6.456 -0.164 1.00 0.00 C ATOM 210 CD1 ILE A 11 3.909 5.174 -3.131 1.00 0.00 C ATOM 0 H ILE A 11 0.878 6.486 0.337 1.00 0.00 H new ATOM 0 HA ILE A 11 1.775 6.584 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 11 3.684 8.019 -1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.059 7.282 -3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.429 6.565 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.621 6.864 -0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.197 6.797 0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.665 5.367 -0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.373 4.955 -4.092 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.216 4.425 -2.401 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.825 5.153 -3.239 1.00 0.00 H new ATOM 222 N TYR A 12 1.182 4.240 -1.349 1.00 0.00 N ATOM 223 CA TYR A 12 0.973 2.777 -1.305 1.00 0.00 C ATOM 224 C TYR A 12 1.593 2.072 -0.114 1.00 0.00 C ATOM 225 O TYR A 12 0.867 1.588 0.754 1.00 0.00 O ATOM 226 CB TYR A 12 1.448 2.141 -2.613 1.00 0.00 C ATOM 227 CG TYR A 12 0.516 2.400 -3.782 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.797 2.785 -3.569 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.957 2.279 -5.093 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.653 3.044 -4.619 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.107 2.532 -6.155 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.197 2.915 -5.913 1.00 0.00 C ATOM 233 OH TYR A 12 -2.045 3.173 -6.967 1.00 0.00 O ATOM 0 H TYR A 12 0.361 4.748 -1.679 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.101 2.641 -1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.439 2.525 -2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.549 1.065 -2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.159 2.885 -2.557 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.978 1.983 -5.286 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.672 3.345 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.462 2.430 -7.170 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.568 3.037 -7.812 1.00 0.00 H new ATOM 243 N TYR A 13 2.910 1.997 -0.077 1.00 0.00 N ATOM 244 CA TYR A 13 3.628 1.337 1.014 1.00 0.00 C ATOM 245 C TYR A 13 3.834 -0.144 0.728 1.00 0.00 C ATOM 246 O TYR A 13 3.414 -0.651 -0.314 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.522 2.370 1.00 0.00 C ATOM 248 CG TYR A 13 2.191 2.835 2.457 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.740 3.948 1.860 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.945 2.951 3.060 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.092 5.147 1.857 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.282 4.159 3.075 1.00 0.00 C ATOM 253 CZ TYR A 13 0.859 5.257 2.471 1.00 0.00 C ATOM 254 OH TYR A 13 0.197 6.458 2.476 1.00 0.00 O ATOM 0 H TYR A 13 3.517 2.389 -0.797 1.00 0.00 H new ATOM 0 HA TYR A 13 4.604 1.817 1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.208 0.707 2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.649 1.460 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.706 3.869 1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.492 2.086 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.539 6.005 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.681 4.245 3.556 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.227 6.594 3.349 1.00 0.00 H new