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+ -113:sc= 0.0941 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -109:sc= -0.289 (180deg=-3.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.586 4.328 2.325 1.00 0.00 N ATOM 2 CA TYR A 1 0.800 3.763 1.196 1.00 0.00 C ATOM 3 C TYR A 1 1.630 3.708 -0.082 1.00 0.00 C ATOM 4 O TYR A 1 2.765 4.182 -0.119 1.00 0.00 O ATOM 5 CB TYR A 1 -0.438 4.633 0.979 1.00 0.00 C ATOM 6 CG TYR A 1 -1.540 3.942 0.211 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.332 2.971 0.810 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.782 4.258 -1.119 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.336 2.336 0.106 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.784 3.628 -1.831 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.558 2.667 -1.215 1.00 0.00 C ATOM 12 OH TYR A 1 -4.557 2.038 -1.921 1.00 0.00 O ATOM 0 H1 TYR A 1 1.749 3.589 3.039 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.500 4.676 1.972 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.059 5.115 2.755 1.00 0.00 H new ATOM 0 HA TYR A 1 0.506 2.743 1.443 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.825 4.947 1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.146 5.537 0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.160 2.708 1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.177 5.009 -1.605 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.944 1.584 0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.960 3.887 -2.865 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.581 2.388 -2.836 1.00 0.00 H new ATOM 24 N GLY A 2 1.052 3.131 -1.128 1.00 0.00 N ATOM 25 CA GLY A 2 1.741 3.026 -2.397 1.00 0.00 C ATOM 26 C GLY A 2 1.277 1.839 -3.220 1.00 0.00 C ATOM 27 O GLY A 2 1.391 1.843 -4.445 1.00 0.00 O ATOM 0 H GLY A 2 0.113 2.732 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.584 3.942 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.813 2.942 -2.218 1.00 0.00 H new ATOM 31 N GLY A 3 0.746 0.821 -2.547 1.00 0.00 N ATOM 32 CA GLY A 3 0.267 -0.357 -3.247 1.00 0.00 C ATOM 33 C GLY A 3 0.968 -1.630 -2.812 1.00 0.00 C ATOM 34 O GLY A 3 1.124 -2.558 -3.604 1.00 0.00 O ATOM 0 H GLY A 3 0.640 0.791 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.805 -0.463 -3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.409 -0.219 -4.319 1.00 0.00 H new ATOM 38 N PHE A 4 1.388 -1.678 -1.551 1.00 0.00 N ATOM 39 CA PHE A 4 2.070 -2.856 -1.024 1.00 0.00 C ATOM 40 C PHE A 4 1.071 -3.963 -0.711 1.00 0.00 C ATOM 41 O PHE A 4 1.370 -5.147 -0.863 1.00 0.00 O ATOM 42 CB PHE A 4 2.873 -2.514 0.233 1.00 0.00 C ATOM 43 CG PHE A 4 2.245 -1.468 1.111 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.317 -1.821 2.077 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.591 -0.133 0.975 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.743 -0.861 2.890 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.021 0.830 1.785 1.00 0.00 C ATOM 48 CZ PHE A 4 1.096 0.467 2.743 1.00 0.00 C ATOM 0 H PHE A 4 1.269 -0.920 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 4 2.760 -3.207 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.013 -3.423 0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.863 -2.171 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.039 -2.858 2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.314 0.158 0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.020 -1.149 3.639 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.299 1.867 1.669 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.649 1.219 3.376 1.00 0.00 H new ATOM 58 N MET A 5 -0.118 -3.565 -0.276 1.00 0.00 N ATOM 59 CA MET A 5 -1.169 -4.519 0.059 1.00 0.00 C ATOM 60 C MET A 5 -1.669 -5.236 -1.190 1.00 0.00 C ATOM 61 O MET A 5 -2.514 -4.656 -1.905 1.00 0.00 O ATOM 62 CB MET A 5 -2.337 -3.806 0.747 1.00 0.00 C ATOM 63 CG MET A 5 -1.907 -2.819 1.819 1.00 0.00 C ATOM 64 SD MET A 5 -1.966 -1.108 1.252 1.00 0.00 S ATOM 65 CE MET A 5 -3.542 -0.584 1.922 1.00 0.00 C ATOM 66 OXT MET A 5 -1.210 -6.369 -1.445 1.00 0.00 O ATOM 0 H MET A 5 -0.379 -2.588 -0.147 1.00 0.00 H new ATOM 0 HA MET A 5 -0.748 -5.258 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.923 -3.278 -0.006 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.993 -4.552 1.195 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.552 -2.931 2.690 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.893 -3.056 2.140 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.259 -0.459 1.110 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.910 -1.337 2.618 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.418 0.364 2.445 1.00 0.00 H new TER 76 MET A 5