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 -40:sc= -1.11 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.943 2.008 -0.710 1.00 0.00 N ATOM 115 CA VAL A 6 -4.468 2.572 0.528 1.00 0.00 C ATOM 116 C VAL A 6 -3.647 3.771 0.942 1.00 0.00 C ATOM 117 O VAL A 6 -3.583 4.127 2.118 1.00 0.00 O ATOM 118 CB VAL A 6 -4.390 1.561 1.669 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.240 2.009 2.849 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.794 0.177 1.195 1.00 0.00 C ATOM 0 HA VAL A 6 -5.505 2.850 0.341 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.354 1.508 2.005 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.168 1.273 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.882 2.973 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.279 2.103 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.730 -0.525 2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.818 0.205 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.125 -0.144 0.397 1.00 0.00 H new ATOM 130 N TYR A 7 -2.986 4.354 -0.028 1.00 0.00 N ATOM 131 CA TYR A 7 -2.121 5.476 0.216 1.00 0.00 C ATOM 132 C TYR A 7 -2.811 6.796 -0.020 1.00 0.00 C ATOM 133 O TYR A 7 -2.343 7.827 0.439 1.00 0.00 O ATOM 134 CB TYR A 7 -0.928 5.349 -0.712 1.00 0.00 C ATOM 135 CG TYR A 7 -1.073 6.077 -2.055 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.313 6.197 -2.700 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.037 6.639 -2.686 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.429 6.847 -3.913 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.081 7.292 -3.899 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.312 7.391 -4.507 1.00 0.00 C ATOM 141 OH TYR A 7 -1.429 8.040 -5.714 1.00 0.00 O ATOM 0 H TYR A 7 -3.034 4.063 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.817 5.464 1.263 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.046 5.734 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.748 4.292 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.193 5.773 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.007 6.563 -2.218 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.392 6.928 -4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.791 7.723 -4.368 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.549 8.367 -5.996 1.00 0.00 H new ATOM 151 N TYR A 8 -3.905 6.760 -0.762 1.00 0.00 N ATOM 152 CA TYR A 8 -4.632 7.959 -1.097 1.00 0.00 C ATOM 153 C TYR A 8 -3.687 9.066 -1.576 1.00 0.00 C ATOM 154 O TYR A 8 -3.578 9.336 -2.773 1.00 0.00 O ATOM 155 CB TYR A 8 -5.451 8.407 0.093 1.00 0.00 C ATOM 156 CG TYR A 8 -4.916 7.969 1.449 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.263 6.733 1.978 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.076 8.788 2.202 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.787 6.321 3.209 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.601 8.385 3.429 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.956 7.152 3.931 1.00 0.00 C ATOM 162 OH TYR A 8 -3.482 6.749 5.158 1.00 0.00 O ATOM 0 H TYR A 8 -4.306 5.903 -1.143 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.309 7.741 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.516 9.495 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.466 8.025 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.917 6.081 1.417 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.793 9.756 1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.064 5.354 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.951 9.034 3.997 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.909 7.450 5.534 1.00 0.00 H new ATOM 172 N ARG A 9 -3.003 9.677 -0.630 1.00 0.00 N ATOM 173 CA ARG A 9 -2.049 10.735 -0.898 1.00 0.00 C ATOM 174 C ARG A 9 -0.802 10.529 -0.038 1.00 0.00 C ATOM 175 O ARG A 9 -0.153 11.490 0.381 1.00 0.00 O ATOM 176 CB ARG A 9 -2.672 12.100 -0.585 1.00 0.00 C ATOM 177 CG ARG A 9 -4.084 12.032 -0.019 1.00 0.00 C ATOM 178 CD ARG A 9 -5.119 11.954 -1.129 1.00 0.00 C ATOM 179 NE ARG A 9 -6.411 11.472 -0.646 1.00 0.00 N ATOM 180 CZ ARG A 9 -7.361 10.980 -1.439 1.00 0.00 C ATOM 181 NH1 ARG A 9 -7.168 10.907 -2.750 1.00 0.00 N ATOM 182 NH2 ARG A 9 -8.505 10.560 -0.918 1.00 0.00 N ATOM 0 H ARG A 9 -3.095 9.450 0.360 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.773 10.706 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.033 12.623 0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.688 12.696 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.177 11.161 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.274 12.911 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.245 12.940 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.757 11.292 -1.915 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.596 11.515 0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.289 11.229 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.899 10.529 -3.353 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.657 10.614 0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.234 10.183 -1.524 1.00 0.00 H new ATOM 196 N GLY A 10 -0.491 9.267 0.238 1.00 0.00 N ATOM 197 CA GLY A 10 0.651 8.937 1.066 1.00 0.00 C ATOM 198 C GLY A 10 1.861 8.503 0.265 1.00 0.00 C ATOM 199 O GLY A 10 2.588 9.339 -0.273 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 8.461 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.916 9.804 1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.374 8.139 1.755 1.00 0.00 H new ATOM 203 N ILE A 11 2.084 7.193 0.189 1.00 0.00 N ATOM 204 CA ILE A 11 3.222 6.664 -0.552 1.00 0.00 C ATOM 205 C ILE A 11 3.165 5.128 -0.689 1.00 0.00 C ATOM 206 O ILE A 11 4.146 4.423 -0.482 1.00 0.00 O ATOM 207 CB ILE A 11 4.563 7.158 0.071 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.673 7.184 -0.981 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.987 6.349 1.286 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.768 5.912 -1.782 1.00 0.00 C ATOM 0 H ILE A 11 1.496 6.485 0.628 1.00 0.00 H new ATOM 0 HA ILE A 11 3.169 7.055 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 11 4.387 8.174 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.501 8.020 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.627 7.366 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.927 6.741 1.674 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.219 6.419 2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.120 5.306 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.575 5.999 -2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.971 5.075 -1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.827 5.740 -2.304 1.00 0.00 H new ATOM 222 N TYR A 12 1.992 4.647 -1.097 1.00 0.00 N ATOM 223 CA TYR A 12 1.717 3.225 -1.345 1.00 0.00 C ATOM 224 C TYR A 12 2.143 2.295 -0.232 1.00 0.00 C ATOM 225 O TYR A 12 1.300 1.673 0.415 1.00 0.00 O ATOM 226 CB TYR A 12 2.346 2.791 -2.668 1.00 0.00 C ATOM 227 CG TYR A 12 1.723 3.461 -3.871 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.351 3.677 -3.934 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.501 3.883 -4.941 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.227 4.292 -5.026 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.931 4.498 -6.040 1.00 0.00 C ATOM 232 CZ TYR A 12 0.567 4.702 -6.077 1.00 0.00 C ATOM 233 OH TYR A 12 -0.004 5.317 -7.168 1.00 0.00 O ATOM 0 H TYR A 12 1.185 5.246 -1.270 1.00 0.00 H new ATOM 0 HA TYR A 12 0.631 3.141 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.412 3.015 -2.647 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.250 1.710 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.274 3.358 -3.113 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.569 3.728 -4.914 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.295 4.451 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.550 4.817 -6.865 1.00 0.00 H new ATOM 0 HH TYR A 12 0.694 5.544 -7.818 1.00 0.00 H new ATOM 243 N TYR A 13 3.437 2.181 -0.025 1.00 0.00 N ATOM 244 CA TYR A 13 3.982 1.310 1.000 1.00 0.00 C ATOM 245 C TYR A 13 4.089 -0.119 0.457 1.00 0.00 C ATOM 246 O TYR A 13 4.367 -0.305 -0.724 1.00 0.00 O ATOM 247 CB TYR A 13 3.142 1.346 2.295 1.00 0.00 C ATOM 248 CG TYR A 13 2.482 2.677 2.538 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.052 3.831 2.038 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.275 2.779 3.215 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.459 5.044 2.200 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.668 4.007 3.392 1.00 0.00 C ATOM 253 CZ TYR A 13 1.264 5.139 2.880 1.00 0.00 C ATOM 254 OH TYR A 13 0.662 6.365 3.045 1.00 0.00 O ATOM 0 H TYR A 13 4.142 2.688 -0.560 1.00 0.00 H new ATOM 0 HA TYR A 13 4.977 1.672 1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.376 0.572 2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.783 1.106 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.990 3.769 1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.805 1.889 3.607 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.924 5.931 1.796 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.267 4.079 3.928 1.00 0.00 H new ATOM 0 HH TYR A 13 1.344 7.041 3.240 1.00 0.00 H new