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= -1.37 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.135 2.054 -0.583 1.00 0.00 N ATOM 115 CA VAL A 6 -4.794 2.856 0.432 1.00 0.00 C ATOM 116 C VAL A 6 -3.986 4.109 0.728 1.00 0.00 C ATOM 117 O VAL A 6 -4.300 4.874 1.629 1.00 0.00 O ATOM 118 CB VAL A 6 -4.856 2.052 1.717 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.561 2.825 2.824 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.521 0.706 1.480 1.00 0.00 C ATOM 0 HA VAL A 6 -5.786 3.127 0.072 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.833 1.871 2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.588 2.220 3.730 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.021 3.751 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.579 3.058 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.554 0.147 2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.536 0.861 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.950 0.143 0.741 1.00 0.00 H new ATOM 130 N TYR A 7 -2.916 4.280 -0.008 1.00 0.00 N ATOM 131 CA TYR A 7 -2.026 5.400 0.184 1.00 0.00 C ATOM 132 C TYR A 7 -2.744 6.730 0.011 1.00 0.00 C ATOM 133 O TYR A 7 -2.425 7.711 0.676 1.00 0.00 O ATOM 134 CB TYR A 7 -0.882 5.227 -0.787 1.00 0.00 C ATOM 135 CG TYR A 7 -1.006 6.008 -2.093 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.154 5.927 -2.880 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.034 6.821 -2.543 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.259 6.631 -4.065 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.067 7.523 -3.728 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.213 7.425 -4.483 1.00 0.00 C ATOM 141 OH TYR A 7 -1.315 8.122 -5.666 1.00 0.00 O ATOM 0 H TYR A 7 -2.637 3.647 -0.757 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.646 5.419 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.041 5.526 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.787 4.168 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.975 5.304 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.935 6.903 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.157 6.559 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.750 8.146 -4.061 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.493 8.634 -5.816 1.00 0.00 H new ATOM 151 N TYR A 8 -3.726 6.723 -0.871 1.00 0.00 N ATOM 152 CA TYR A 8 -4.565 7.887 -1.171 1.00 0.00 C ATOM 153 C TYR A 8 -3.893 9.217 -0.818 1.00 0.00 C ATOM 154 O TYR A 8 -4.454 10.018 -0.071 1.00 0.00 O ATOM 155 CB TYR A 8 -5.884 7.746 -0.420 1.00 0.00 C ATOM 156 CG TYR A 8 -5.710 7.304 1.022 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.752 7.893 1.838 1.00 0.00 C ATOM 158 CD2 TYR A 8 -6.484 6.280 1.558 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.563 7.483 3.138 1.00 0.00 C ATOM 160 CE2 TYR A 8 -6.305 5.862 2.866 1.00 0.00 C ATOM 161 CZ TYR A 8 -5.342 6.465 3.650 1.00 0.00 C ATOM 162 OH TYR A 8 -5.158 6.049 4.949 1.00 0.00 O ATOM 0 H TYR A 8 -3.974 5.896 -1.414 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.734 7.908 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.409 8.701 -0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.515 7.025 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.141 8.691 1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.235 5.804 0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.811 7.954 3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.916 5.068 3.271 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.787 5.326 5.153 1.00 0.00 H new ATOM 172 N ARG A 9 -2.691 9.428 -1.357 1.00 0.00 N ATOM 173 CA ARG A 9 -1.900 10.645 -1.112 1.00 0.00 C ATOM 174 C ARG A 9 -0.862 10.394 -0.018 1.00 0.00 C ATOM 175 O ARG A 9 -0.321 11.330 0.570 1.00 0.00 O ATOM 176 CB ARG A 9 -2.786 11.852 -0.746 1.00 0.00 C ATOM 177 CG ARG A 9 -2.965 12.076 0.753 1.00 0.00 C ATOM 178 CD ARG A 9 -4.162 12.970 1.040 1.00 0.00 C ATOM 179 NE ARG A 9 -5.430 12.276 0.819 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.007 11.478 1.715 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.442 11.279 2.899 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.154 10.881 1.427 1.00 0.00 N ATOM 0 H ARG A 9 -2.234 8.761 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.388 10.891 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.353 12.751 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.768 11.717 -1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.097 11.116 1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.063 12.529 1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.115 13.319 2.072 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.116 13.853 0.402 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.901 12.411 -0.076 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.560 11.739 3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.889 10.666 3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.594 11.033 0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.597 10.269 2.113 1.00 0.00 H new ATOM 196 N GLY A 10 -0.591 9.120 0.237 1.00 0.00 N ATOM 197 CA GLY A 10 0.377 8.749 1.244 1.00 0.00 C ATOM 198 C GLY A 10 1.693 8.347 0.617 1.00 0.00 C ATOM 199 O GLY A 10 2.602 9.168 0.513 1.00 0.00 O ATOM 0 H GLY A 10 -1.030 8.333 -0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.536 9.585 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.012 7.923 1.839 1.00 0.00 H new ATOM 203 N ILE A 11 1.779 7.093 0.166 1.00 0.00 N ATOM 204 CA ILE A 11 2.989 6.582 -0.492 1.00 0.00 C ATOM 205 C ILE A 11 2.972 5.045 -0.634 1.00 0.00 C ATOM 206 O ILE A 11 3.908 4.354 -0.257 1.00 0.00 O ATOM 207 CB ILE A 11 4.290 7.089 0.209 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.447 7.131 -0.785 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.670 6.282 1.443 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.578 5.867 -1.593 1.00 0.00 C ATOM 0 H ILE A 11 1.025 6.410 0.244 1.00 0.00 H new ATOM 0 HA ILE A 11 2.991 6.988 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 11 4.076 8.098 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.307 7.974 -1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.377 7.307 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.582 6.690 1.878 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.864 6.335 2.175 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.836 5.242 1.161 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.418 5.960 -2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.748 5.024 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.662 5.701 -2.160 1.00 0.00 H new ATOM 222 N TYR A 12 1.897 4.550 -1.244 1.00 0.00 N ATOM 223 CA TYR A 12 1.679 3.128 -1.530 1.00 0.00 C ATOM 224 C TYR A 12 2.122 2.181 -0.436 1.00 0.00 C ATOM 225 O TYR A 12 1.296 1.472 0.139 1.00 0.00 O ATOM 226 CB TYR A 12 2.320 2.772 -2.865 1.00 0.00 C ATOM 227 CG TYR A 12 1.554 3.341 -4.035 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.165 3.311 -4.049 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.210 3.920 -5.112 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.549 3.836 -5.102 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.501 4.449 -6.174 1.00 0.00 C ATOM 232 CZ TYR A 12 0.121 4.404 -6.164 1.00 0.00 C ATOM 233 OH TYR A 12 -0.588 4.930 -7.220 1.00 0.00 O ATOM 0 H TYR A 12 1.130 5.142 -1.563 1.00 0.00 H new ATOM 0 HA TYR A 12 0.599 2.990 -1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.343 3.147 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.375 1.688 -2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.364 2.868 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.289 3.958 -5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.628 3.803 -5.096 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.024 4.895 -7.007 1.00 0.00 H new ATOM 0 HH TYR A 12 0.035 5.292 -7.884 1.00 0.00 H new ATOM 243 N TYR A 13 3.406 2.158 -0.154 1.00 0.00 N ATOM 244 CA TYR A 13 3.956 1.292 0.880 1.00 0.00 C ATOM 245 C TYR A 13 4.256 -0.095 0.320 1.00 0.00 C ATOM 246 O TYR A 13 3.675 -1.089 0.754 1.00 0.00 O ATOM 247 CB TYR A 13 3.021 1.191 2.103 1.00 0.00 C ATOM 248 CG TYR A 13 2.249 2.463 2.349 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.809 3.679 2.022 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.957 2.449 2.848 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.124 4.849 2.182 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.253 3.627 3.025 1.00 0.00 C ATOM 253 CZ TYR A 13 0.842 4.827 2.687 1.00 0.00 C ATOM 254 OH TYR A 13 0.148 6.003 2.851 1.00 0.00 O ATOM 0 H TYR A 13 4.100 2.734 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 4.889 1.743 1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.321 0.369 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.611 0.951 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.815 3.707 1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.493 1.507 3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.585 5.788 1.914 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.750 3.607 3.425 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.741 5.810 3.216 1.00 0.00 H new