USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.704 -6.157 0.475 1.00 1.00 N ATOM 2 CA TYR A 1 -4.255 -4.937 -0.185 1.00 1.00 C ATOM 3 C TYR A 1 -3.304 -4.458 -1.285 1.00 1.00 C ATOM 4 O TYR A 1 -2.153 -4.844 -1.336 1.00 1.00 O ATOM 5 CB TYR A 1 -4.355 -3.895 0.930 1.00 1.00 C ATOM 6 CG TYR A 1 -5.640 -3.117 0.776 1.00 1.00 C ATOM 7 CD1 TYR A 1 -6.849 -3.667 1.216 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.621 -1.844 0.193 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.040 -2.944 1.074 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.811 -1.121 0.051 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.021 -1.671 0.491 1.00 1.00 C ATOM 12 OH TYR A 1 -9.194 -0.958 0.351 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.357 -6.474 1.220 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.591 -6.913 -0.231 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.779 -5.936 0.896 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.220 -5.121 -0.657 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -4.328 -4.384 1.904 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.501 -3.219 0.889 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -6.864 -4.649 1.665 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -4.688 -1.420 -0.147 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.973 -3.368 1.414 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.796 -0.139 -0.398 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.003 -0.094 -0.071 1.00 1.00 H new ATOM 22 N GLY A 2 -3.777 -3.622 -2.168 1.00 1.00 N ATOM 23 CA GLY A 2 -2.902 -3.120 -3.263 1.00 1.00 C ATOM 24 C GLY A 2 -2.931 -1.591 -3.288 1.00 1.00 C ATOM 25 O GLY A 2 -2.893 -0.977 -4.335 1.00 1.00 O ATOM 0 H GLY A 2 -4.732 -3.265 -2.178 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.881 -3.471 -3.115 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.240 -3.515 -4.221 1.00 1.00 H new ATOM 29 N GLY A 3 -2.997 -0.971 -2.142 1.00 1.00 N ATOM 30 CA GLY A 3 -3.028 0.518 -2.101 1.00 1.00 C ATOM 31 C GLY A 3 -1.713 1.041 -1.518 1.00 1.00 C ATOM 32 O GLY A 3 -1.272 2.128 -1.834 1.00 1.00 O ATOM 0 H GLY A 3 -3.031 -1.431 -1.232 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.177 0.917 -3.104 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.868 0.858 -1.495 1.00 1.00 H new ATOM 36 N PHE A 4 -1.083 0.275 -0.671 1.00 1.00 N ATOM 37 CA PHE A 4 0.201 0.726 -0.069 1.00 1.00 C ATOM 38 C PHE A 4 1.258 -0.375 -0.186 1.00 1.00 C ATOM 39 O PHE A 4 2.398 -0.122 -0.518 1.00 1.00 O ATOM 40 CB PHE A 4 -0.123 1.006 1.399 1.00 1.00 C ATOM 41 CG PHE A 4 -0.946 -0.131 1.956 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.329 -0.164 1.742 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.326 -1.153 2.685 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.092 -1.218 2.256 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.090 -2.208 3.199 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.473 -2.240 2.983 1.00 1.00 C ATOM 0 H PHE A 4 -1.403 -0.645 -0.370 1.00 1.00 H new ATOM 0 HA PHE A 4 0.604 1.606 -0.571 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.798 1.118 1.971 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.670 1.944 1.490 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.807 0.625 1.180 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.741 -1.128 2.851 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.159 -1.242 2.091 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.613 -2.997 3.762 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.062 -3.054 3.378 1.00 1.00 H new ATOM 56 N MET A 5 0.887 -1.597 0.085 1.00 1.00 N ATOM 57 CA MET A 5 1.872 -2.713 -0.011 1.00 1.00 C ATOM 58 C MET A 5 2.658 -2.613 -1.321 1.00 1.00 C ATOM 59 O MET A 5 2.062 -2.246 -2.320 1.00 1.00 O ATOM 60 CB MET A 5 1.029 -3.988 0.013 1.00 1.00 C ATOM 61 CG MET A 5 0.757 -4.395 1.462 1.00 1.00 C ATOM 62 SD MET A 5 1.704 -5.886 1.858 1.00 1.00 S ATOM 63 CE MET A 5 0.323 -7.053 1.805 1.00 1.00 C ATOM 64 OXT MET A 5 3.842 -2.906 -1.302 1.00 1.00 O ATOM 0 H MET A 5 -0.054 -1.871 0.368 1.00 1.00 H new ATOM 0 HA MET A 5 2.601 -2.692 0.799 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.088 -3.824 -0.512 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.550 -4.791 -0.509 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.035 -3.585 2.137 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.308 -4.579 1.606 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.686 -8.057 2.025 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.424 -6.767 2.546 1.00 1.00 H new ATOM 0 HE3 MET A 5 -0.127 -7.039 0.812 1.00 1.00 H new TER 74 MET A 5