USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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= 0.0425 (180deg=-0.227) 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 1.774 4.229 2.231 1.00 0.00 N ATOM 2 CA TYR A 1 0.916 3.751 1.114 1.00 0.00 C ATOM 3 C TYR A 1 1.705 3.662 -0.187 1.00 0.00 C ATOM 4 O TYR A 1 2.879 4.031 -0.241 1.00 0.00 O ATOM 5 CB TYR A 1 -0.256 4.719 0.951 1.00 0.00 C ATOM 6 CG TYR A 1 -1.427 4.132 0.199 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.239 3.165 0.778 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.717 4.542 -1.096 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.308 2.626 0.088 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.782 4.009 -1.793 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.575 3.051 -1.196 1.00 0.00 C ATOM 12 OH TYR A 1 -4.637 2.515 -1.887 1.00 0.00 O ATOM 0 H1 TYR A 1 1.775 3.523 2.994 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.745 4.369 1.887 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.402 5.130 2.594 1.00 0.00 H new ATOM 0 HA TYR A 1 0.550 2.751 1.347 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.592 5.038 1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.090 5.611 0.428 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.032 2.829 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.098 5.292 -1.566 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.931 1.876 0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.993 4.340 -2.799 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.688 2.923 -2.777 1.00 0.00 H new ATOM 24 N GLY A 2 1.052 3.173 -1.235 1.00 0.00 N ATOM 25 CA GLY A 2 1.701 3.048 -2.523 1.00 0.00 C ATOM 26 C GLY A 2 1.229 1.835 -3.303 1.00 0.00 C ATOM 27 O GLY A 2 1.354 1.792 -4.528 1.00 0.00 O ATOM 0 H GLY A 2 0.081 2.860 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.512 3.947 -3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.779 2.984 -2.377 1.00 0.00 H new ATOM 31 N GLY A 3 0.687 0.849 -2.598 1.00 0.00 N ATOM 32 CA GLY A 3 0.204 -0.353 -3.253 1.00 0.00 C ATOM 33 C GLY A 3 1.005 -1.581 -2.871 1.00 0.00 C ATOM 34 O GLY A 3 1.275 -2.441 -3.710 1.00 0.00 O ATOM 0 H GLY A 3 0.573 0.860 -1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.843 -0.510 -2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.246 -0.217 -4.334 1.00 0.00 H new ATOM 38 N PHE A 4 1.386 -1.665 -1.601 1.00 0.00 N ATOM 39 CA PHE A 4 2.163 -2.797 -1.109 1.00 0.00 C ATOM 40 C PHE A 4 1.251 -3.946 -0.691 1.00 0.00 C ATOM 41 O PHE A 4 1.558 -5.115 -0.928 1.00 0.00 O ATOM 42 CB PHE A 4 3.042 -2.376 0.072 1.00 0.00 C ATOM 43 CG PHE A 4 2.364 -1.438 1.032 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.436 -1.912 1.947 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.654 -0.084 1.017 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.812 -1.049 2.828 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.033 0.781 1.896 1.00 0.00 C ATOM 48 CZ PHE A 4 1.110 0.299 2.803 1.00 0.00 C ATOM 0 H PHE A 4 1.169 -0.963 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 4 2.803 -3.139 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.358 -3.268 0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.944 -1.899 -0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.199 -2.965 1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.374 0.300 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.091 -1.429 3.536 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.269 1.835 1.874 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.623 0.974 3.491 1.00 0.00 H new ATOM 58 N MET A 5 0.129 -3.607 -0.068 1.00 0.00 N ATOM 59 CA MET A 5 -0.829 -4.610 0.384 1.00 0.00 C ATOM 60 C MET A 5 -1.496 -5.300 -0.802 1.00 0.00 C ATOM 61 O MET A 5 -2.571 -4.830 -1.231 1.00 0.00 O ATOM 62 CB MET A 5 -1.891 -3.963 1.275 1.00 0.00 C ATOM 63 CG MET A 5 -2.480 -2.689 0.691 1.00 0.00 C ATOM 64 SD MET A 5 -4.190 -2.420 1.197 1.00 0.00 S ATOM 65 CE MET A 5 -4.011 -0.965 2.225 1.00 0.00 C ATOM 66 OXT MET A 5 -0.937 -6.304 -1.291 1.00 0.00 O ATOM 0 H MET A 5 -0.141 -2.645 0.136 1.00 0.00 H new ATOM 0 HA MET A 5 -0.288 -5.361 0.960 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.694 -4.679 1.447 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.451 -3.738 2.246 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.875 -1.837 1.002 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.430 -2.735 -0.397 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.986 -0.673 2.615 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.340 -1.186 3.055 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.598 -0.149 1.632 1.00 0.00 H new TER 76 MET A 5