USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -1.850 1.420 1.990 1.00 0.00 N ATOM 104 CA VAL A 6 -2.933 2.380 2.178 1.00 0.00 C ATOM 105 C VAL A 6 -2.390 3.805 2.189 1.00 0.00 C ATOM 106 O VAL A 6 -1.676 4.202 3.110 1.00 0.00 O ATOM 107 CB VAL A 6 -3.721 2.131 3.488 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.099 1.562 3.185 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.956 1.206 4.426 1.00 0.00 C ATOM 0 HA VAL A 6 -3.616 2.246 1.339 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.844 3.091 3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.637 1.394 4.118 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.656 2.267 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.993 0.617 2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.535 1.051 5.336 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.788 0.248 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.996 1.657 4.679 1.00 0.00 H new ATOM 119 N CYS A 7 -2.725 4.569 1.155 1.00 0.00 N ATOM 120 CA CYS A 7 -2.264 5.947 1.042 1.00 0.00 C ATOM 121 C CYS A 7 -2.867 6.823 2.133 1.00 0.00 C ATOM 122 O CYS A 7 -3.943 7.396 1.962 1.00 0.00 O ATOM 123 CB CYS A 7 -2.602 6.509 -0.340 1.00 0.00 C ATOM 124 SG CYS A 7 -1.281 6.285 -1.578 1.00 0.00 S ATOM 0 H CYS A 7 -3.314 4.257 0.383 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.181 5.951 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.511 6.029 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.819 7.573 -0.245 1.00 0.00 H new ATOM 129 N TYR A 8 -2.158 6.924 3.253 1.00 0.00 N ATOM 130 CA TYR A 8 -2.613 7.732 4.375 1.00 0.00 C ATOM 131 C TYR A 8 -2.302 9.207 4.138 1.00 0.00 C ATOM 132 O TYR A 8 -1.618 9.559 3.178 1.00 0.00 O ATOM 133 CB TYR A 8 -1.961 7.256 5.675 1.00 0.00 C ATOM 134 CG TYR A 8 -2.817 6.287 6.460 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.435 5.211 5.833 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.009 6.450 7.825 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.220 4.325 6.547 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.792 5.567 8.546 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.395 4.506 7.903 1.00 0.00 C ATOM 140 OH TYR A 8 -5.174 3.628 8.618 1.00 0.00 O ATOM 0 H TYR A 8 -1.265 6.455 3.406 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.693 7.617 4.463 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.009 6.780 5.441 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.740 8.122 6.300 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.300 5.065 4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.539 7.280 8.332 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.694 3.495 6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.931 5.708 9.608 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.192 3.899 9.560 1.00 0.00 H new ATOM 150 N ARG A 9 -2.822 10.063 5.012 1.00 0.00 N ATOM 151 CA ARG A 9 -2.616 11.504 4.895 1.00 0.00 C ATOM 152 C ARG A 9 -1.158 11.899 5.129 1.00 0.00 C ATOM 153 O ARG A 9 -0.851 12.641 6.064 1.00 0.00 O ATOM 154 CB ARG A 9 -3.519 12.240 5.887 1.00 0.00 C ATOM 155 CG ARG A 9 -3.937 13.625 5.418 1.00 0.00 C ATOM 156 CD ARG A 9 -5.441 13.720 5.217 1.00 0.00 C ATOM 157 NE ARG A 9 -5.945 12.671 4.335 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.731 12.642 3.021 1.00 0.00 C ATOM 159 NH1 ARG A 9 -5.024 13.602 2.438 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.225 11.653 2.289 1.00 0.00 N ATOM 0 H ARG A 9 -3.391 9.784 5.811 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.874 11.790 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.412 11.641 6.066 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.999 12.330 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.620 14.368 6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.429 13.861 4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.940 13.651 6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.689 14.695 4.798 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.493 11.917 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.642 14.365 2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.862 13.576 1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.770 10.913 2.732 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.060 11.632 1.283 1.00 0.00 H new ATOM 174 N GLY A 10 -0.261 11.415 4.273 1.00 0.00 N ATOM 175 CA GLY A 10 1.139 11.743 4.407 1.00 0.00 C ATOM 176 C GLY A 10 2.015 10.855 3.554 1.00 0.00 C ATOM 177 O GLY A 10 3.038 11.298 3.032 1.00 0.00 O ATOM 0 H GLY A 10 -0.484 10.801 3.490 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.296 12.784 4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.435 11.648 5.452 1.00 0.00 H new ATOM 181 N ILE A 11 1.619 9.590 3.420 1.00 0.00 N ATOM 182 CA ILE A 11 2.383 8.628 2.635 1.00 0.00 C ATOM 183 C ILE A 11 1.497 7.480 2.143 1.00 0.00 C ATOM 184 O ILE A 11 0.272 7.595 2.137 1.00 0.00 O ATOM 185 CB ILE A 11 3.560 8.059 3.458 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.054 7.114 4.546 1.00 0.00 C ATOM 187 CG2 ILE A 11 4.355 9.186 4.085 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.122 7.774 5.534 1.00 0.00 C ATOM 0 H ILE A 11 0.774 9.210 3.846 1.00 0.00 H new ATOM 0 HA ILE A 11 2.777 9.158 1.768 1.00 0.00 H new ATOM 0 HB ILE A 11 4.206 7.498 2.783 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.538 6.276 4.077 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.908 6.702 5.084 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.181 8.771 4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.749 9.833 3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.708 9.766 4.743 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.803 7.043 6.277 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.640 8.594 6.031 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.249 8.161 5.008 1.00 0.00 H new ATOM 200 N CYS A 12 2.122 6.377 1.729 1.00 0.00 N ATOM 201 CA CYS A 12 1.378 5.221 1.237 1.00 0.00 C ATOM 202 C CYS A 12 2.022 3.911 1.678 1.00 0.00 C ATOM 203 O CYS A 12 2.932 3.401 1.025 1.00 0.00 O ATOM 204 CB CYS A 12 1.276 5.268 -0.291 1.00 0.00 C ATOM 205 SG CYS A 12 -0.292 4.619 -0.959 1.00 0.00 S ATOM 0 H CYS A 12 3.135 6.262 1.725 1.00 0.00 H new ATOM 0 HA CYS A 12 0.377 5.263 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.398 6.300 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.102 4.698 -0.716 1.00 0.00 H new ATOM 210 N TYR A 13 1.531 3.367 2.789 1.00 0.00 N ATOM 211 CA TYR A 13 2.042 2.111 3.330 1.00 0.00 C ATOM 212 C TYR A 13 0.952 1.385 4.109 1.00 0.00 C ATOM 213 O TYR A 13 0.100 2.022 4.728 1.00 0.00 O ATOM 214 CB TYR A 13 3.235 2.378 4.239 1.00 0.00 C ATOM 215 CG TYR A 13 4.269 3.253 3.591 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.042 2.776 2.547 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.457 4.559 4.008 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.979 3.574 1.936 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.393 5.371 3.403 1.00 0.00 C ATOM 220 CZ TYR A 13 6.154 4.876 2.366 1.00 0.00 C ATOM 221 OH TYR A 13 7.090 5.679 1.758 1.00 0.00 O ATOM 0 H TYR A 13 0.775 3.780 3.335 1.00 0.00 H new ATOM 0 HA TYR A 13 2.360 1.481 2.499 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.888 2.851 5.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.692 1.429 4.521 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.907 1.760 2.207 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.861 4.949 4.820 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.576 3.186 1.124 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.529 6.388 3.740 1.00 0.00 H new ATOM 0 HH TYR A 13 7.085 6.564 2.179 1.00 0.00 H new