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 -3.092 -0.922 -2.139 1.00 1.00 N ATOM 30 CA GLY A 3 -3.020 0.567 -2.177 1.00 1.00 C ATOM 31 C GLY A 3 -1.768 1.039 -1.437 1.00 1.00 C ATOM 32 O GLY A 3 -1.385 2.189 -1.518 1.00 1.00 O ATOM 0 HA2 GLY A 3 -2.996 0.914 -3.210 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.910 0.996 -1.717 1.00 1.00 H new ATOM 36 N PHE A 4 -1.127 0.160 -0.715 1.00 1.00 N ATOM 37 CA PHE A 4 0.098 0.559 0.029 1.00 1.00 C ATOM 38 C PHE A 4 1.305 -0.239 -0.473 1.00 1.00 C ATOM 39 O PHE A 4 2.377 0.297 -0.670 1.00 1.00 O ATOM 40 CB PHE A 4 -0.198 0.226 1.493 1.00 1.00 C ATOM 41 CG PHE A 4 -0.733 -1.182 1.593 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.108 -1.418 1.483 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.147 -2.251 1.799 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.603 -2.725 1.577 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.349 -3.558 1.893 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.724 -3.794 1.781 1.00 1.00 C ATOM 0 H PHE A 4 -1.400 -0.817 -0.609 1.00 1.00 H new ATOM 0 HA PHE A 4 0.338 1.614 -0.106 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.709 0.325 2.090 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.924 0.931 1.897 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.787 -0.593 1.326 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.208 -2.068 1.885 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.664 -2.908 1.492 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.329 -4.383 2.052 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.106 -4.802 1.852 1.00 1.00 H new ATOM 56 N MET A 5 1.139 -1.517 -0.679 1.00 1.00 N ATOM 57 CA MET A 5 2.274 -2.347 -1.165 1.00 1.00 C ATOM 58 C MET A 5 2.582 -2.019 -2.629 1.00 1.00 C ATOM 59 O MET A 5 2.971 -2.924 -3.348 1.00 1.00 O ATOM 60 CB MET A 5 1.795 -3.792 -1.026 1.00 1.00 C ATOM 61 CG MET A 5 0.435 -3.947 -1.712 1.00 1.00 C ATOM 62 SD MET A 5 0.559 -5.190 -3.021 1.00 1.00 S ATOM 63 CE MET A 5 -0.344 -6.508 -2.170 1.00 1.00 C ATOM 64 OXT MET A 5 2.422 -0.869 -3.004 1.00 1.00 O ATOM 0 H MET A 5 0.265 -2.021 -0.531 1.00 1.00 H new ATOM 0 HA MET A 5 3.190 -2.166 -0.602 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.520 -4.471 -1.474 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.716 -4.060 0.027 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.320 -4.244 -0.984 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.116 -2.993 -2.131 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.389 -7.389 -2.810 1.00 1.00 H new ATOM 0 HE2 MET A 5 0.169 -6.759 -1.241 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.356 -6.170 -1.946 1.00 1.00 H new