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 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.162 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.406 2.159 -0.762 1.00 0.00 N ATOM 115 CA VAL A 6 -4.872 2.822 0.451 1.00 0.00 C ATOM 116 C VAL A 6 -3.920 3.932 0.847 1.00 0.00 C ATOM 117 O VAL A 6 -3.774 4.271 2.022 1.00 0.00 O ATOM 118 CB VAL A 6 -4.911 1.817 1.587 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.454 2.439 2.868 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.714 0.593 1.191 1.00 0.00 C ATOM 0 HA VAL A 6 -5.862 3.235 0.259 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.887 1.503 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.467 1.689 3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.817 3.271 3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.467 2.802 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.730 -0.115 2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.734 0.890 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.256 0.123 0.321 1.00 0.00 H new ATOM 130 N TYR A 7 -3.241 4.458 -0.140 1.00 0.00 N ATOM 131 CA TYR A 7 -2.255 5.487 0.071 1.00 0.00 C ATOM 132 C TYR A 7 -2.810 6.863 -0.190 1.00 0.00 C ATOM 133 O TYR A 7 -2.390 7.844 0.408 1.00 0.00 O ATOM 134 CB TYR A 7 -1.126 5.216 -0.897 1.00 0.00 C ATOM 135 CG TYR A 7 -1.204 6.035 -2.196 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.355 6.035 -2.997 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.125 6.803 -2.626 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.413 6.768 -4.166 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.180 7.531 -3.799 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.323 7.508 -4.565 1.00 0.00 C ATOM 141 OH TYR A 7 -1.378 8.231 -5.734 1.00 0.00 O ATOM 0 H TYR A 7 -3.357 4.184 -1.116 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.924 5.466 1.109 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.178 5.429 -0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.124 4.155 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.212 5.451 -2.694 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.775 6.830 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.311 6.761 -4.766 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.671 8.116 -4.114 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.527 8.698 -5.870 1.00 0.00 H new ATOM 151 N TYR A 8 -3.731 6.905 -1.123 1.00 0.00 N ATOM 152 CA TYR A 8 -4.354 8.128 -1.561 1.00 0.00 C ATOM 153 C TYR A 8 -3.313 9.225 -1.765 1.00 0.00 C ATOM 154 O TYR A 8 -2.826 9.432 -2.877 1.00 0.00 O ATOM 155 CB TYR A 8 -5.442 8.514 -0.584 1.00 0.00 C ATOM 156 CG TYR A 8 -5.279 7.947 0.820 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.539 8.609 1.798 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.870 6.736 1.162 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.392 8.079 3.064 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.727 6.202 2.428 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.987 6.876 3.376 1.00 0.00 C ATOM 162 OH TYR A 8 -4.844 6.347 4.637 1.00 0.00 O ATOM 0 H TYR A 8 -4.073 6.075 -1.607 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.824 7.979 -2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.481 9.601 -0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.401 8.185 -0.983 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.072 9.554 1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.452 6.203 0.424 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.812 8.606 3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.193 5.260 2.674 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.326 5.496 4.691 1.00 0.00 H new ATOM 172 N ARG A 9 -2.943 9.882 -0.691 1.00 0.00 N ATOM 173 CA ARG A 9 -1.922 10.916 -0.724 1.00 0.00 C ATOM 174 C ARG A 9 -0.847 10.572 0.298 1.00 0.00 C ATOM 175 O ARG A 9 -0.306 11.442 0.981 1.00 0.00 O ATOM 176 CB ARG A 9 -2.525 12.292 -0.429 1.00 0.00 C ATOM 177 CG ARG A 9 -3.111 12.415 0.970 1.00 0.00 C ATOM 178 CD ARG A 9 -3.625 13.821 1.241 1.00 0.00 C ATOM 179 NE ARG A 9 -2.701 14.848 0.760 1.00 0.00 N ATOM 180 CZ ARG A 9 -2.718 15.347 -0.475 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.606 14.914 -1.362 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.845 16.279 -0.823 1.00 0.00 N ATOM 0 H ARG A 9 -3.339 9.718 0.235 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.483 10.959 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.755 13.052 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.306 12.501 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.926 11.700 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.351 12.157 1.707 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.594 13.951 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.782 13.949 2.312 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.000 15.204 1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.280 14.195 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.614 15.300 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.160 16.615 -0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.857 16.662 -1.768 1.00 0.00 H new ATOM 196 N GLY A 10 -0.571 9.273 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.405 8.779 1.353 1.00 0.00 C ATOM 198 C GLY A 10 1.681 8.295 0.689 1.00 0.00 C ATOM 199 O GLY A 10 2.661 9.036 0.622 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 8.548 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.648 9.570 2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.033 7.961 1.925 1.00 0.00 H new ATOM 203 N ILE A 11 1.671 7.051 0.191 1.00 0.00 N ATOM 204 CA ILE A 11 2.853 6.480 -0.479 1.00 0.00 C ATOM 205 C ILE A 11 2.748 4.954 -0.670 1.00 0.00 C ATOM 206 O ILE A 11 3.621 4.210 -0.248 1.00 0.00 O ATOM 207 CB ILE A 11 4.186 6.846 0.264 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.404 6.110 -0.314 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.098 6.588 1.761 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.215 5.616 -1.725 1.00 0.00 C ATOM 0 H ILE A 11 0.868 6.424 0.237 1.00 0.00 H new ATOM 0 HA ILE A 11 2.879 6.935 -1.469 1.00 0.00 H new ATOM 0 HB ILE A 11 4.324 7.915 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.265 6.778 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.640 5.261 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.043 6.856 2.233 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.296 7.191 2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.891 5.532 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.121 5.108 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.376 4.921 -1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.011 6.461 -2.382 1.00 0.00 H new ATOM 222 N TYR A 12 1.689 4.519 -1.354 1.00 0.00 N ATOM 223 CA TYR A 12 1.430 3.103 -1.673 1.00 0.00 C ATOM 224 C TYR A 12 1.885 2.124 -0.606 1.00 0.00 C ATOM 225 O TYR A 12 1.063 1.421 -0.018 1.00 0.00 O ATOM 226 CB TYR A 12 2.047 2.761 -3.024 1.00 0.00 C ATOM 227 CG TYR A 12 1.318 3.417 -4.172 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.071 3.409 -4.224 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.009 4.055 -5.193 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.750 4.015 -5.260 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.337 4.662 -6.237 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.043 4.639 -6.266 1.00 0.00 C ATOM 233 OH TYR A 12 -0.716 5.247 -7.303 1.00 0.00 O ATOM 0 H TYR A 12 0.970 5.148 -1.711 1.00 0.00 H new ATOM 0 HA TYR A 12 0.347 2.991 -1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.091 3.074 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.038 1.680 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.628 2.919 -3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.089 4.077 -5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.830 4.001 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.889 5.152 -7.026 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.070 5.640 -7.926 1.00 0.00 H new ATOM 243 N TYR A 13 3.179 2.084 -0.356 1.00 0.00 N ATOM 244 CA TYR A 13 3.766 1.208 0.653 1.00 0.00 C ATOM 245 C TYR A 13 4.160 -0.143 0.060 1.00 0.00 C ATOM 246 O TYR A 13 5.200 -0.698 0.410 1.00 0.00 O ATOM 247 CB TYR A 13 2.841 1.025 1.879 1.00 0.00 C ATOM 248 CG TYR A 13 2.044 2.268 2.204 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.528 3.509 1.844 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.798 2.202 2.816 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.819 4.649 2.071 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.066 3.353 3.053 1.00 0.00 C ATOM 253 CZ TYR A 13 0.580 4.578 2.672 1.00 0.00 C ATOM 254 OH TYR A 13 -0.140 5.726 2.903 1.00 0.00 O ATOM 0 H TYR A 13 3.862 2.660 -0.848 1.00 0.00 H new ATOM 0 HA TYR A 13 4.673 1.700 1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.156 0.199 1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.443 0.749 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.496 3.578 1.369 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.397 1.243 3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.226 5.606 1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.900 3.294 3.532 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.991 5.498 3.332 1.00 0.00 H new