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 0.288 0.217 -3.123 1.00 0.00 N ATOM 32 CA GLY A 3 0.907 -1.015 -3.585 1.00 0.00 C ATOM 33 C GLY A 3 1.668 -1.739 -2.490 1.00 0.00 C ATOM 34 O GLY A 3 2.396 -2.694 -2.760 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.137 -1.676 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.588 -0.788 -4.405 1.00 0.00 H new ATOM 38 N PHE A 4 1.495 -1.291 -1.252 1.00 0.00 N ATOM 39 CA PHE A 4 2.162 -1.905 -0.113 1.00 0.00 C ATOM 40 C PHE A 4 1.584 -3.287 0.155 1.00 0.00 C ATOM 41 O PHE A 4 2.310 -4.238 0.443 1.00 0.00 O ATOM 42 CB PHE A 4 1.998 -1.028 1.130 1.00 0.00 C ATOM 43 CG PHE A 4 0.568 -0.872 1.571 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.261 0.056 0.961 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.055 -1.656 2.591 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.576 0.199 1.361 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.259 -1.517 2.996 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.076 -0.589 2.379 1.00 0.00 C ATOM 0 H PHE A 4 0.896 -0.501 -1.012 1.00 0.00 H new ATOM 0 HA PHE A 4 3.223 -2.002 -0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.577 -1.458 1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.417 -0.042 0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.125 0.674 0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.689 -2.384 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.212 0.926 0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.647 -2.133 3.794 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.104 -0.480 2.692 1.00 0.00 H new ATOM 58 N MET A 5 0.264 -3.381 0.057 1.00 0.00 N ATOM 59 CA MET A 5 -0.436 -4.639 0.285 1.00 0.00 C ATOM 60 C MET A 5 -0.517 -5.461 -0.996 1.00 0.00 C ATOM 61 O MET A 5 -1.118 -6.556 -0.960 1.00 0.00 O ATOM 62 CB MET A 5 -1.844 -4.377 0.834 1.00 0.00 C ATOM 63 CG MET A 5 -2.537 -3.156 0.240 1.00 0.00 C ATOM 64 SD MET A 5 -2.569 -3.171 -1.562 1.00 0.00 S ATOM 65 CE MET A 5 -2.482 -1.417 -1.916 1.00 0.00 C ATOM 66 OXT MET A 5 0.020 -5.004 -2.027 1.00 0.00 O ATOM 0 H MET A 5 -0.345 -2.598 -0.180 1.00 0.00 H new ATOM 0 HA MET A 5 0.130 -5.209 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.462 -5.256 0.649 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.782 -4.253 1.915 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.559 -3.107 0.616 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.028 -2.254 0.581 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.492 -1.263 -2.995 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.339 -0.913 -1.469 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.562 -1.007 -1.500 1.00 0.00 H new