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= -0.0927 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -3.12! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.938 2.086 -0.512 1.00 0.00 N ATOM 115 CA VAL A 6 -3.622 2.594 0.814 1.00 0.00 C ATOM 116 C VAL A 6 -2.730 3.820 0.666 1.00 0.00 C ATOM 117 O VAL A 6 -1.942 4.167 1.544 1.00 0.00 O ATOM 118 CB VAL A 6 -2.889 1.510 1.603 1.00 0.00 C ATOM 119 CG1 VAL A 6 -2.322 2.040 2.915 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.794 0.319 1.849 1.00 0.00 C ATOM 0 HA VAL A 6 -4.535 2.867 1.344 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.044 1.185 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.810 1.235 3.442 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.616 2.844 2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.134 2.420 3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.251 -0.440 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.668 0.637 2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.115 -0.098 0.894 1.00 0.00 H new ATOM 130 N TYR A 7 -2.846 4.433 -0.496 1.00 0.00 N ATOM 131 CA TYR A 7 -2.052 5.581 -0.861 1.00 0.00 C ATOM 132 C TYR A 7 -2.787 6.883 -0.611 1.00 0.00 C ATOM 133 O TYR A 7 -2.479 7.607 0.330 1.00 0.00 O ATOM 134 CB TYR A 7 -1.698 5.426 -2.337 1.00 0.00 C ATOM 135 CG TYR A 7 -0.865 6.542 -2.944 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.009 7.876 -2.558 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.073 6.247 -3.923 1.00 0.00 C ATOM 138 CE1 TYR A 7 -0.240 8.870 -3.131 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.844 7.238 -4.499 1.00 0.00 C ATOM 140 CZ TYR A 7 0.685 8.548 -4.100 1.00 0.00 C ATOM 141 OH TYR A 7 1.452 9.535 -4.672 1.00 0.00 O ATOM 0 H TYR A 7 -3.503 4.141 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.153 5.624 -0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.159 4.487 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.624 5.341 -2.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.733 8.135 -1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.203 5.223 -4.241 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.363 9.897 -2.820 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.569 6.987 -5.259 1.00 0.00 H new ATOM 0 HH TYR A 7 2.054 9.138 -5.336 1.00 0.00 H new ATOM 151 N TYR A 8 -3.722 7.189 -1.494 1.00 0.00 N ATOM 152 CA TYR A 8 -4.495 8.431 -1.422 1.00 0.00 C ATOM 153 C TYR A 8 -3.554 9.632 -1.438 1.00 0.00 C ATOM 154 O TYR A 8 -3.229 10.173 -2.494 1.00 0.00 O ATOM 155 CB TYR A 8 -5.395 8.481 -0.176 1.00 0.00 C ATOM 156 CG TYR A 8 -5.074 7.457 0.894 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.468 6.132 0.761 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.363 7.818 2.035 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.165 5.199 1.733 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.055 6.890 3.010 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.459 5.581 2.854 1.00 0.00 C ATOM 162 OH TYR A 8 -4.154 4.652 3.822 1.00 0.00 O ATOM 0 H TYR A 8 -3.971 6.590 -2.281 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.146 8.464 -2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.325 9.476 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.430 8.343 -0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.020 5.827 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.046 8.843 2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.480 4.173 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.502 7.187 3.888 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.653 5.085 4.544 1.00 0.00 H new ATOM 172 N ARG A 9 -3.098 10.012 -0.257 1.00 0.00 N ATOM 173 CA ARG A 9 -2.162 11.113 -0.097 1.00 0.00 C ATOM 174 C ARG A 9 -0.924 10.605 0.636 1.00 0.00 C ATOM 175 O ARG A 9 -0.199 11.370 1.274 1.00 0.00 O ATOM 176 CB ARG A 9 -2.808 12.257 0.687 1.00 0.00 C ATOM 177 CG ARG A 9 -3.386 11.826 2.026 1.00 0.00 C ATOM 178 CD ARG A 9 -4.351 12.865 2.576 1.00 0.00 C ATOM 179 NE ARG A 9 -5.440 12.253 3.333 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.306 11.769 4.566 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.131 11.825 5.183 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.347 11.227 5.184 1.00 0.00 N ATOM 0 H ARG A 9 -3.366 9.565 0.620 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.879 11.494 -1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.065 13.036 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.601 12.698 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.902 10.873 1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.577 11.666 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.809 13.560 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.764 13.448 1.753 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.357 12.193 2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.327 12.240 4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.033 11.453 6.128 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.251 11.181 4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.243 10.856 6.129 1.00 0.00 H new ATOM 196 N GLY A 10 -0.709 9.294 0.541 1.00 0.00 N ATOM 197 CA GLY A 10 0.413 8.659 1.195 1.00 0.00 C ATOM 198 C GLY A 10 1.458 8.166 0.211 1.00 0.00 C ATOM 199 O GLY A 10 2.321 8.940 -0.198 1.00 0.00 O ATOM 0 H GLY A 10 -1.305 8.656 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.874 9.365 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.054 7.819 1.790 1.00 0.00 H new ATOM 203 N ILE A 11 1.371 6.878 -0.177 1.00 0.00 N ATOM 204 CA ILE A 11 2.313 6.274 -1.127 1.00 0.00 C ATOM 205 C ILE A 11 2.411 4.738 -0.967 1.00 0.00 C ATOM 206 O ILE A 11 3.472 4.196 -0.697 1.00 0.00 O ATOM 207 CB ILE A 11 3.723 6.924 -1.032 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.510 6.680 -2.316 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.515 6.455 0.183 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.751 5.220 -2.580 1.00 0.00 C ATOM 0 H ILE A 11 0.652 6.237 0.158 1.00 0.00 H new ATOM 0 HA ILE A 11 1.911 6.474 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 11 3.567 7.995 -0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.968 7.113 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.468 7.197 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.489 6.944 0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.971 6.710 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.652 5.375 0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.315 5.106 -3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.318 4.790 -1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.795 4.704 -2.672 1.00 0.00 H new ATOM 222 N TYR A 12 1.297 4.043 -1.184 1.00 0.00 N ATOM 223 CA TYR A 12 1.245 2.569 -1.111 1.00 0.00 C ATOM 224 C TYR A 12 1.992 1.977 0.072 1.00 0.00 C ATOM 225 O TYR A 12 1.375 1.473 1.010 1.00 0.00 O ATOM 226 CB TYR A 12 1.778 1.950 -2.406 1.00 0.00 C ATOM 227 CG TYR A 12 0.705 1.672 -3.431 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.086 2.697 -3.918 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.484 0.387 -3.911 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.072 2.458 -4.855 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.499 0.136 -4.849 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.276 1.175 -5.318 1.00 0.00 C ATOM 233 OH TYR A 12 -2.255 0.931 -6.252 1.00 0.00 O ATOM 0 H TYR A 12 0.403 4.476 -1.415 1.00 0.00 H new ATOM 0 HA TYR A 12 0.192 2.323 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.519 2.621 -2.841 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.292 1.018 -2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.070 3.703 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.090 -0.429 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.680 3.271 -5.223 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.658 -0.868 -5.213 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.267 -0.024 -6.472 1.00 0.00 H new ATOM 243 N TYR A 13 3.311 2.019 0.001 1.00 0.00 N ATOM 244 CA TYR A 13 4.188 1.487 1.041 1.00 0.00 C ATOM 245 C TYR A 13 4.546 0.029 0.764 1.00 0.00 C ATOM 246 O TYR A 13 4.267 -0.492 -0.315 1.00 0.00 O ATOM 247 CB TYR A 13 3.584 1.623 2.449 1.00 0.00 C ATOM 248 CG TYR A 13 2.723 2.845 2.595 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.044 4.001 1.911 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.568 2.828 3.358 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.252 5.108 1.979 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.762 3.943 3.443 1.00 0.00 C ATOM 253 CZ TYR A 13 1.107 5.083 2.750 1.00 0.00 C ATOM 254 OH TYR A 13 0.304 6.194 2.828 1.00 0.00 O ATOM 0 H TYR A 13 3.813 2.427 -0.787 1.00 0.00 H new ATOM 0 HA TYR A 13 5.096 2.089 1.015 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.990 0.737 2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.389 1.661 3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.941 4.028 1.310 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.295 1.930 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.519 6.000 1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.133 3.923 4.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.460 6.005 3.412 1.00 0.00 H new