USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 1 TYR N :NH3+ 164:sc= 0.14 (180deg=0.0392) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 156:sc= -0.139 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.064 3.797 2.591 1.00 0.00 N ATOM 2 CA TYR A 1 0.445 3.380 1.304 1.00 0.00 C ATOM 3 C TYR A 1 1.459 3.427 0.165 1.00 0.00 C ATOM 4 O TYR A 1 2.599 3.850 0.350 1.00 0.00 O ATOM 5 CB TYR A 1 -0.727 4.315 1.003 1.00 0.00 C ATOM 6 CG TYR A 1 -1.728 3.745 0.025 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.632 2.765 0.414 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.766 4.187 -1.291 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.545 2.242 -0.482 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.675 3.670 -2.193 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.562 2.697 -1.784 1.00 0.00 C ATOM 12 OH TYR A 1 -4.470 2.180 -2.679 1.00 0.00 O ATOM 0 H1 TYR A 1 0.317 4.018 3.280 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.656 3.025 2.958 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.652 4.641 2.436 1.00 0.00 H new ATOM 0 HA TYR A 1 0.095 2.352 1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.239 4.552 1.936 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.338 5.253 0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.621 2.406 1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.072 4.949 -1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.242 1.481 -0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.691 4.026 -3.213 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.349 2.609 -3.552 1.00 0.00 H new ATOM 24 N GLY A 2 1.030 2.993 -1.014 1.00 0.00 N ATOM 25 CA GLY A 2 1.900 2.994 -2.171 1.00 0.00 C ATOM 26 C GLY A 2 1.584 1.873 -3.143 1.00 0.00 C ATOM 27 O GLY A 2 1.960 1.935 -4.314 1.00 0.00 O ATOM 0 H GLY A 2 0.089 2.639 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.812 3.951 -2.686 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.935 2.903 -1.842 1.00 0.00 H new ATOM 31 N GLY A 3 0.892 0.845 -2.659 1.00 0.00 N ATOM 32 CA GLY A 3 0.537 -0.276 -3.512 1.00 0.00 C ATOM 33 C GLY A 3 1.143 -1.586 -3.043 1.00 0.00 C ATOM 34 O GLY A 3 1.297 -2.520 -3.829 1.00 0.00 O ATOM 0 H GLY A 3 0.571 0.768 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.548 -0.373 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.868 -0.071 -4.530 1.00 0.00 H new ATOM 38 N PHE A 4 1.485 -1.658 -1.760 1.00 0.00 N ATOM 39 CA PHE A 4 2.071 -2.868 -1.195 1.00 0.00 C ATOM 40 C PHE A 4 0.986 -3.863 -0.804 1.00 0.00 C ATOM 41 O PHE A 4 1.156 -5.073 -0.946 1.00 0.00 O ATOM 42 CB PHE A 4 2.934 -2.536 0.025 1.00 0.00 C ATOM 43 CG PHE A 4 2.360 -1.464 0.909 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.337 -1.753 1.798 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.849 -0.169 0.853 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.811 -0.770 2.613 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.326 0.819 1.665 1.00 0.00 C ATOM 48 CZ PHE A 4 1.305 0.519 2.547 1.00 0.00 C ATOM 0 H PHE A 4 1.367 -0.895 -1.094 1.00 0.00 H new ATOM 0 HA PHE A 4 2.703 -3.320 -1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.074 -3.442 0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.920 -2.221 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.947 -2.758 1.854 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.648 0.071 0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.014 -1.008 3.302 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.715 1.825 1.611 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.894 1.290 3.183 1.00 0.00 H new ATOM 58 N MET A 5 -0.129 -3.341 -0.308 1.00 0.00 N ATOM 59 CA MET A 5 -1.248 -4.180 0.105 1.00 0.00 C ATOM 60 C MET A 5 -1.893 -4.858 -1.100 1.00 0.00 C ATOM 61 O MET A 5 -1.650 -4.400 -2.236 1.00 0.00 O ATOM 62 CB MET A 5 -2.292 -3.346 0.851 1.00 0.00 C ATOM 63 CG MET A 5 -1.715 -2.524 1.992 1.00 0.00 C ATOM 64 SD MET A 5 -2.955 -2.076 3.222 1.00 0.00 S ATOM 65 CE MET A 5 -2.535 -0.361 3.517 1.00 0.00 C ATOM 66 OXT MET A 5 -2.634 -5.843 -0.897 1.00 0.00 O ATOM 0 H MET A 5 -0.283 -2.341 -0.182 1.00 0.00 H new ATOM 0 HA MET A 5 -0.863 -4.951 0.773 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.782 -2.676 0.144 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.060 -4.011 1.246 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.918 -3.089 2.475 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.264 -1.617 1.589 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.410 0.168 3.894 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.732 -0.304 4.252 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.207 0.099 2.585 1.00 0.00 H new TER 76 MET A 5