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+ -122:sc= 0.0874 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -124:sc= -7.71! (180deg=-18.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.420 4.258 2.442 1.00 0.00 N ATOM 2 CA TYR A 1 0.690 3.691 1.279 1.00 0.00 C ATOM 3 C TYR A 1 1.569 3.671 0.032 1.00 0.00 C ATOM 4 O TYR A 1 2.696 4.166 0.045 1.00 0.00 O ATOM 5 CB TYR A 1 -0.558 4.538 1.025 1.00 0.00 C ATOM 6 CG TYR A 1 -1.611 3.837 0.198 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.403 2.835 0.747 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.809 4.174 -1.134 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.362 2.190 -0.011 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.764 3.534 -1.898 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.538 2.542 -1.333 1.00 0.00 C ATOM 12 OH TYR A 1 -4.491 1.903 -2.091 1.00 0.00 O ATOM 0 H1 TYR A 1 1.440 3.561 3.213 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.394 4.491 2.161 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.938 5.120 2.767 1.00 0.00 H new ATOM 0 HA TYR A 1 0.409 2.662 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.992 4.825 1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.265 5.458 0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.267 2.556 1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.205 4.950 -1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.971 1.414 0.430 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.904 3.809 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.487 2.270 -3.000 1.00 0.00 H new ATOM 24 N GLY A 2 1.039 3.100 -1.044 1.00 0.00 N ATOM 25 CA GLY A 2 1.775 3.026 -2.287 1.00 0.00 C ATOM 26 C GLY A 2 1.338 1.861 -3.154 1.00 0.00 C ATOM 27 O GLY A 2 1.494 1.896 -4.375 1.00 0.00 O ATOM 0 H GLY A 2 0.107 2.686 -1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.642 3.956 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.839 2.934 -2.070 1.00 0.00 H new ATOM 31 N GLY A 3 0.783 0.829 -2.525 1.00 0.00 N ATOM 32 CA GLY A 3 0.325 -0.332 -3.269 1.00 0.00 C ATOM 33 C GLY A 3 0.988 -1.621 -2.819 1.00 0.00 C ATOM 34 O GLY A 3 1.138 -2.554 -3.608 1.00 0.00 O ATOM 0 H GLY A 3 0.642 0.775 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.755 -0.426 -3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.523 -0.179 -4.330 1.00 0.00 H new ATOM 38 N PHE A 4 1.381 -1.680 -1.550 1.00 0.00 N ATOM 39 CA PHE A 4 2.024 -2.872 -1.009 1.00 0.00 C ATOM 40 C PHE A 4 0.993 -3.950 -0.694 1.00 0.00 C ATOM 41 O PHE A 4 1.262 -5.142 -0.833 1.00 0.00 O ATOM 42 CB PHE A 4 2.833 -2.541 0.249 1.00 0.00 C ATOM 43 CG PHE A 4 2.246 -1.449 1.102 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.318 -1.747 2.086 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.629 -0.130 0.922 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.779 -0.746 2.874 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.095 0.873 1.707 1.00 0.00 C ATOM 48 CZ PHE A 4 1.169 0.565 2.684 1.00 0.00 C ATOM 0 H PHE A 4 1.266 -0.920 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 4 2.707 -3.250 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.928 -3.444 0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.840 -2.250 -0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.012 -2.771 2.240 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.353 0.117 0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.054 -0.989 3.637 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.401 1.898 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.750 1.348 3.299 1.00 0.00 H new ATOM 58 N MET A 5 -0.190 -3.519 -0.269 1.00 0.00 N ATOM 59 CA MET A 5 -1.266 -4.448 0.065 1.00 0.00 C ATOM 60 C MET A 5 -1.772 -5.162 -1.184 1.00 0.00 C ATOM 61 O MET A 5 -1.333 -4.794 -2.294 1.00 0.00 O ATOM 62 CB MET A 5 -2.424 -3.706 0.738 1.00 0.00 C ATOM 63 CG MET A 5 -1.992 -2.817 1.891 1.00 0.00 C ATOM 64 SD MET A 5 -2.838 -1.224 1.898 1.00 0.00 S ATOM 65 CE MET A 5 -1.651 -0.207 1.023 1.00 0.00 C ATOM 66 OXT MET A 5 -2.603 -6.083 -1.042 1.00 0.00 O ATOM 0 H MET A 5 -0.429 -2.535 -0.148 1.00 0.00 H new ATOM 0 HA MET A 5 -0.867 -5.190 0.756 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.935 -3.097 -0.007 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.147 -4.435 1.104 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.186 -3.331 2.833 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.916 -2.652 1.834 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.381 0.650 1.640 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.758 -0.794 0.807 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.090 0.143 0.089 1.00 0.00 H new TER 76 MET A 5