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 29 N GLY A 3 -3.138 -0.912 -2.115 1.00 1.00 N ATOM 30 CA GLY A 3 -3.079 0.576 -2.145 1.00 1.00 C ATOM 31 C GLY A 3 -1.810 1.057 -1.441 1.00 1.00 C ATOM 32 O GLY A 3 -1.453 2.217 -1.506 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.090 0.929 -3.176 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.959 0.994 -1.655 1.00 1.00 H new ATOM 36 N PHE A 4 -1.121 0.175 -0.768 1.00 1.00 N ATOM 37 CA PHE A 4 0.125 0.584 -0.064 1.00 1.00 C ATOM 38 C PHE A 4 1.277 -0.349 -0.443 1.00 1.00 C ATOM 39 O PHE A 4 2.372 0.088 -0.735 1.00 1.00 O ATOM 40 CB PHE A 4 -0.200 0.461 1.425 1.00 1.00 C ATOM 41 CG PHE A 4 -0.901 -0.852 1.685 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.283 -0.955 1.494 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.168 -1.965 2.114 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.934 -2.171 1.733 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.819 -3.182 2.352 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.202 -3.284 2.161 1.00 1.00 C ATOM 0 H PHE A 4 -1.368 -0.810 -0.676 1.00 1.00 H new ATOM 0 HA PHE A 4 0.436 1.595 -0.329 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.716 0.518 2.013 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.833 1.291 1.739 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.848 -0.096 1.162 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.899 -1.885 2.261 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.001 -2.250 1.587 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.254 -4.041 2.683 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.704 -4.222 2.344 1.00 1.00 H new ATOM 56 N MET A 5 1.040 -1.632 -0.439 1.00 1.00 N ATOM 57 CA MET A 5 2.122 -2.589 -0.798 1.00 1.00 C ATOM 58 C MET A 5 2.557 -2.373 -2.249 1.00 1.00 C ATOM 59 O MET A 5 3.630 -2.837 -2.601 1.00 1.00 O ATOM 60 CB MET A 5 1.499 -3.975 -0.623 1.00 1.00 C ATOM 61 CG MET A 5 0.293 -4.116 -1.554 1.00 1.00 C ATOM 62 SD MET A 5 0.830 -4.809 -3.137 1.00 1.00 S ATOM 63 CE MET A 5 -0.447 -6.083 -3.272 1.00 1.00 C ATOM 64 OXT MET A 5 1.811 -1.748 -2.985 1.00 1.00 O ATOM 0 H MET A 5 0.144 -2.058 -0.203 1.00 1.00 H new ATOM 0 HA MET A 5 3.010 -2.462 -0.179 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.236 -4.747 -0.846 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.191 -4.118 0.413 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.458 -4.761 -1.098 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.175 -3.144 -1.710 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.305 -6.644 -4.195 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.376 -6.760 -2.421 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.430 -5.613 -3.281 1.00 1.00 H new