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+ -117:sc= 0.0887 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -112:sc= -0.246 (180deg=-2.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.663 4.398 2.250 1.00 0.00 N ATOM 2 CA TYR A 1 0.858 3.825 1.138 1.00 0.00 C ATOM 3 C TYR A 1 1.671 3.746 -0.150 1.00 0.00 C ATOM 4 O TYR A 1 2.809 4.208 -0.209 1.00 0.00 O ATOM 5 CB TYR A 1 -0.376 4.703 0.925 1.00 0.00 C ATOM 6 CG TYR A 1 -1.490 4.007 0.181 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.269 3.038 0.800 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.758 4.315 -1.147 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.284 2.395 0.116 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.771 3.678 -1.837 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.531 2.718 -1.202 1.00 0.00 C ATOM 12 OH TYR A 1 -4.540 2.082 -1.886 1.00 0.00 O ATOM 0 H1 TYR A 1 1.771 3.688 3.002 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.601 4.671 1.894 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.180 5.236 2.632 1.00 0.00 H new ATOM 0 HA TYR A 1 0.559 2.811 1.402 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.749 5.033 1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.085 5.597 0.374 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.079 2.783 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.164 5.065 -1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.881 1.643 0.611 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.967 3.930 -2.869 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.582 2.427 -2.802 1.00 0.00 H new ATOM 24 N GLY A 2 1.070 3.162 -1.181 1.00 0.00 N ATOM 25 CA GLY A 2 1.737 3.034 -2.458 1.00 0.00 C ATOM 26 C GLY A 2 1.241 1.843 -3.257 1.00 0.00 C ATOM 27 O GLY A 2 1.256 1.866 -4.488 1.00 0.00 O ATOM 0 H GLY A 2 0.127 2.774 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.584 3.945 -3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.810 2.936 -2.295 1.00 0.00 H new ATOM 31 N GLY A 3 0.796 0.804 -2.557 1.00 0.00 N ATOM 32 CA GLY A 3 0.295 -0.380 -3.231 1.00 0.00 C ATOM 33 C GLY A 3 0.999 -1.651 -2.793 1.00 0.00 C ATOM 34 O GLY A 3 1.192 -2.566 -3.592 1.00 0.00 O ATOM 0 H GLY A 3 0.773 0.761 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.773 -0.477 -3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.414 -0.257 -4.307 1.00 0.00 H new ATOM 38 N PHE A 4 1.380 -1.711 -1.521 1.00 0.00 N ATOM 39 CA PHE A 4 2.063 -2.885 -0.985 1.00 0.00 C ATOM 40 C PHE A 4 1.066 -3.994 -0.670 1.00 0.00 C ATOM 41 O PHE A 4 1.373 -5.179 -0.805 1.00 0.00 O ATOM 42 CB PHE A 4 2.856 -2.530 0.276 1.00 0.00 C ATOM 43 CG PHE A 4 2.205 -1.494 1.147 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.261 -1.859 2.093 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.540 -0.155 1.021 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.663 -0.908 2.898 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.945 0.800 1.823 1.00 0.00 C ATOM 48 CZ PHE A 4 1.006 0.423 2.762 1.00 0.00 C ATOM 0 H PHE A 4 1.228 -0.964 -0.844 1.00 0.00 H new ATOM 0 HA PHE A 4 2.757 -3.239 -1.747 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.008 -3.436 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.842 -2.172 -0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.989 -2.899 2.203 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.274 0.145 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.071 -1.205 3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.214 1.840 1.715 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.540 1.168 3.390 1.00 0.00 H new ATOM 58 N MET A 5 -0.128 -3.598 -0.248 1.00 0.00 N ATOM 59 CA MET A 5 -1.177 -4.553 0.091 1.00 0.00 C ATOM 60 C MET A 5 -1.662 -5.289 -1.155 1.00 0.00 C ATOM 61 O MET A 5 -2.518 -6.188 -1.015 1.00 0.00 O ATOM 62 CB MET A 5 -2.355 -3.840 0.757 1.00 0.00 C ATOM 63 CG MET A 5 -1.941 -2.827 1.813 1.00 0.00 C ATOM 64 SD MET A 5 -2.017 -1.127 1.215 1.00 0.00 S ATOM 65 CE MET A 5 -3.570 -0.587 1.926 1.00 0.00 C ATOM 66 OXT MET A 5 -1.183 -4.958 -2.261 1.00 0.00 O ATOM 0 H MET A 5 -0.395 -2.620 -0.132 1.00 0.00 H new ATOM 0 HA MET A 5 -0.758 -5.279 0.788 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.941 -3.333 -0.009 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.006 -4.584 1.216 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.589 -2.931 2.684 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.926 -3.047 2.143 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.298 -0.425 1.131 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.942 -1.350 2.609 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.416 0.344 2.472 1.00 0.00 H new TER 76 MET A 5