USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.859 0.788 -2.603 1.00 0.00 N ATOM 32 CA GLY A 3 0.544 -0.300 -3.510 1.00 0.00 C ATOM 33 C GLY A 3 1.101 -1.634 -3.047 1.00 0.00 C ATOM 34 O GLY A 3 1.025 -2.627 -3.770 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.538 -0.380 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.941 -0.069 -4.498 1.00 0.00 H new ATOM 38 N PHE A 4 1.656 -1.663 -1.840 1.00 0.00 N ATOM 39 CA PHE A 4 2.217 -2.893 -1.292 1.00 0.00 C ATOM 40 C PHE A 4 1.108 -3.836 -0.847 1.00 0.00 C ATOM 41 O PHE A 4 1.214 -5.053 -0.994 1.00 0.00 O ATOM 42 CB PHE A 4 3.144 -2.587 -0.111 1.00 0.00 C ATOM 43 CG PHE A 4 2.625 -1.526 0.818 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.708 -1.840 1.808 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.060 -0.215 0.705 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.235 -0.867 2.667 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.590 0.763 1.562 1.00 0.00 C ATOM 48 CZ PHE A 4 1.676 0.436 2.545 1.00 0.00 C ATOM 0 H PHE A 4 1.729 -0.853 -1.225 1.00 0.00 H new ATOM 0 HA PHE A 4 2.798 -3.377 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.307 -3.503 0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.114 -2.274 -0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.359 -2.857 1.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.775 0.046 -0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.520 -1.125 3.434 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.937 1.781 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.307 1.197 3.216 1.00 0.00 H new ATOM 58 N MET A 5 0.044 -3.259 -0.302 1.00 0.00 N ATOM 59 CA MET A 5 -1.093 -4.040 0.169 1.00 0.00 C ATOM 60 C MET A 5 -2.182 -4.115 -0.897 1.00 0.00 C ATOM 61 O MET A 5 -3.071 -3.238 -0.895 1.00 0.00 O ATOM 62 CB MET A 5 -1.660 -3.430 1.453 1.00 0.00 C ATOM 63 CG MET A 5 -1.869 -1.926 1.372 1.00 0.00 C ATOM 64 SD MET A 5 -3.241 -1.359 2.394 1.00 0.00 S ATOM 65 CE MET A 5 -2.521 0.096 3.151 1.00 0.00 C ATOM 66 OXT MET A 5 -2.136 -5.049 -1.725 1.00 0.00 O ATOM 0 H MET A 5 -0.055 -2.252 -0.175 1.00 0.00 H new ATOM 0 HA MET A 5 -0.745 -5.052 0.378 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.612 -3.909 1.683 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.984 -3.650 2.279 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.956 -1.419 1.683 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.053 -1.644 0.335 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.251 0.560 3.814 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.640 -0.191 3.725 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.234 0.805 2.375 1.00 0.00 H new