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 158:sc= -0.0536 (180deg=-1.05) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.814 0.847 -2.615 1.00 0.00 N ATOM 32 CA GLY A 3 0.413 -0.284 -3.431 1.00 0.00 C ATOM 33 C GLY A 3 1.089 -1.575 -3.015 1.00 0.00 C ATOM 34 O GLY A 3 1.314 -2.460 -3.840 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.668 -0.408 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.649 -0.075 -4.475 1.00 0.00 H new ATOM 38 N PHE A 4 1.412 -1.684 -1.731 1.00 0.00 N ATOM 39 CA PHE A 4 2.063 -2.880 -1.208 1.00 0.00 C ATOM 40 C PHE A 4 1.031 -3.926 -0.804 1.00 0.00 C ATOM 41 O PHE A 4 1.237 -5.124 -0.995 1.00 0.00 O ATOM 42 CB PHE A 4 2.946 -2.533 -0.007 1.00 0.00 C ATOM 43 CG PHE A 4 2.328 -1.542 0.940 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.420 -1.956 1.901 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.660 -0.199 0.870 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.853 -1.047 2.775 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.097 0.714 1.740 1.00 0.00 C ATOM 48 CZ PHE A 4 1.193 0.290 2.694 1.00 0.00 C ATOM 0 H PHE A 4 1.234 -0.961 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 4 2.689 -3.292 -1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.175 -3.448 0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.893 -2.133 -0.369 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.152 -3.000 1.968 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.367 0.138 0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.146 -1.381 3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.363 1.759 1.674 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.752 1.002 3.376 1.00 0.00 H new ATOM 58 N MET A 5 -0.079 -3.461 -0.246 1.00 0.00 N ATOM 59 CA MET A 5 -1.149 -4.353 0.187 1.00 0.00 C ATOM 60 C MET A 5 -1.823 -5.015 -1.010 1.00 0.00 C ATOM 61 O MET A 5 -2.037 -6.244 -0.963 1.00 0.00 O ATOM 62 CB MET A 5 -2.186 -3.582 1.007 1.00 0.00 C ATOM 63 CG MET A 5 -1.576 -2.624 2.017 1.00 0.00 C ATOM 64 SD MET A 5 -2.785 -2.000 3.201 1.00 0.00 S ATOM 65 CE MET A 5 -2.515 -0.236 3.064 1.00 0.00 C ATOM 66 OXT MET A 5 -2.133 -4.298 -1.984 1.00 0.00 O ATOM 0 H MET A 5 -0.263 -2.471 -0.082 1.00 0.00 H new ATOM 0 HA MET A 5 -0.708 -5.131 0.810 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.828 -3.020 0.329 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.823 -4.294 1.533 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.775 -3.131 2.555 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.124 -1.785 1.489 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.402 0.296 3.408 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.660 0.050 3.677 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.318 0.022 2.024 1.00 0.00 H new