USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 21 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 5 MET CE :methyl 145:sc= -3.61! (180deg=-5.28!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.587 0.914 -2.557 1.00 0.00 N ATOM 32 CA GLY A 3 0.123 -0.281 -3.237 1.00 0.00 C ATOM 33 C GLY A 3 0.968 -1.495 -2.913 1.00 0.00 C ATOM 34 O GLY A 3 1.309 -2.279 -3.798 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.912 -0.477 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.134 -0.111 -4.314 1.00 0.00 H new ATOM 38 N PHE A 4 1.305 -1.652 -1.637 1.00 0.00 N ATOM 39 CA PHE A 4 2.114 -2.781 -1.195 1.00 0.00 C ATOM 40 C PHE A 4 1.232 -3.951 -0.777 1.00 0.00 C ATOM 41 O PHE A 4 1.538 -5.109 -1.065 1.00 0.00 O ATOM 42 CB PHE A 4 3.017 -2.369 -0.030 1.00 0.00 C ATOM 43 CG PHE A 4 2.310 -1.569 1.028 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.637 -2.203 2.060 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.321 -0.185 0.991 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.987 -1.471 3.035 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.673 0.554 1.962 1.00 0.00 C ATOM 48 CZ PHE A 4 1.005 -0.090 2.986 1.00 0.00 C ATOM 0 H PHE A 4 1.030 -1.012 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 4 2.736 -3.097 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.439 -3.265 0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.852 -1.785 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.620 -3.282 2.103 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.843 0.323 0.193 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.466 -1.977 3.834 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.689 1.633 1.921 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.498 0.485 3.747 1.00 0.00 H new ATOM 58 N MET A 5 0.135 -3.640 -0.096 1.00 0.00 N ATOM 59 CA MET A 5 -0.795 -4.664 0.364 1.00 0.00 C ATOM 60 C MET A 5 -1.601 -5.232 -0.800 1.00 0.00 C ATOM 61 O MET A 5 -1.744 -4.525 -1.819 1.00 0.00 O ATOM 62 CB MET A 5 -1.740 -4.085 1.419 1.00 0.00 C ATOM 63 CG MET A 5 -2.648 -2.988 0.886 1.00 0.00 C ATOM 64 SD MET A 5 -3.436 -2.039 2.201 1.00 0.00 S ATOM 65 CE MET A 5 -2.034 -1.138 2.855 1.00 0.00 C ATOM 66 OXT MET A 5 -2.082 -6.378 -0.681 1.00 0.00 O ATOM 0 H MET A 5 -0.132 -2.687 0.150 1.00 0.00 H new ATOM 0 HA MET A 5 -0.215 -5.473 0.808 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.355 -4.889 1.825 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.150 -3.687 2.245 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.067 -2.315 0.256 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.416 -3.433 0.254 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.355 -0.147 3.174 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.620 -1.677 3.707 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.272 -1.041 2.082 1.00 0.00 H new