USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 Set 1.1: A 1 TYR N :NH3+ -178:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 MET CE :methyl -151:sc= -0.493 (180deg=-2.01!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.839 -6.386 0.239 1.00 1.00 N ATOM 2 CA TYR A 1 -4.239 -5.042 -0.271 1.00 1.00 C ATOM 3 C TYR A 1 -3.336 -4.626 -1.436 1.00 1.00 C ATOM 4 O TYR A 1 -2.355 -5.278 -1.739 1.00 1.00 O ATOM 5 CB TYR A 1 -4.053 -4.095 0.914 1.00 1.00 C ATOM 6 CG TYR A 1 -5.385 -3.492 1.291 1.00 1.00 C ATOM 7 CD1 TYR A 1 -6.312 -4.245 2.020 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.691 -2.181 0.911 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.547 -3.686 2.369 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.926 -1.621 1.260 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.855 -2.374 1.989 1.00 1.00 C ATOM 12 OH TYR A 1 -9.072 -1.823 2.333 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.480 -6.671 1.006 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.893 -7.080 -0.533 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.865 -6.344 0.600 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.263 -5.032 -0.644 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.633 -4.635 1.763 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.345 -3.307 0.656 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -6.075 -5.257 2.313 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -4.975 -1.601 0.348 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.263 -4.267 2.932 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.162 -0.609 0.967 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.124 -0.905 1.993 1.00 1.00 H new ATOM 22 N GLY A 2 -3.660 -3.545 -2.091 1.00 1.00 N ATOM 23 CA GLY A 2 -2.825 -3.083 -3.232 1.00 1.00 C ATOM 24 C GLY A 2 -2.783 -1.554 -3.247 1.00 1.00 C ATOM 25 O GLY A 2 -2.458 -0.941 -4.245 1.00 1.00 O ATOM 0 H GLY A 2 -4.470 -2.961 -1.883 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.815 -3.484 -3.144 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.235 -3.455 -4.171 1.00 1.00 H new ATOM 29 N GLY A 3 -3.109 -0.934 -2.146 1.00 1.00 N ATOM 30 CA GLY A 3 -3.089 0.555 -2.094 1.00 1.00 C ATOM 31 C GLY A 3 -1.742 1.029 -1.546 1.00 1.00 C ATOM 32 O GLY A 3 -1.258 2.089 -1.894 1.00 1.00 O ATOM 0 H GLY A 3 -3.388 -1.395 -1.280 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.253 0.966 -3.090 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.899 0.918 -1.461 1.00 1.00 H new ATOM 36 N PHE A 4 -1.131 0.253 -0.693 1.00 1.00 N ATOM 37 CA PHE A 4 0.184 0.657 -0.126 1.00 1.00 C ATOM 38 C PHE A 4 1.184 -0.498 -0.232 1.00 1.00 C ATOM 39 O PHE A 4 2.350 -0.298 -0.511 1.00 1.00 O ATOM 40 CB PHE A 4 -0.097 0.993 1.341 1.00 1.00 C ATOM 41 CG PHE A 4 -0.995 -0.061 1.940 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.385 0.060 1.832 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.437 -1.162 2.603 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.218 -0.918 2.387 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.271 -2.140 3.157 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.661 -2.018 3.050 1.00 1.00 C ATOM 0 H PHE A 4 -1.487 -0.645 -0.365 1.00 1.00 H new ATOM 0 HA PHE A 4 0.619 1.503 -0.659 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.839 1.047 1.898 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.569 1.973 1.416 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.815 0.908 1.320 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.636 -1.256 2.686 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.291 -0.824 2.304 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.842 -2.989 3.667 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.304 -2.772 3.479 1.00 1.00 H new ATOM 56 N MET A 5 0.736 -1.704 -0.012 1.00 1.00 N ATOM 57 CA MET A 5 1.660 -2.869 -0.101 1.00 1.00 C ATOM 58 C MET A 5 2.278 -2.948 -1.500 1.00 1.00 C ATOM 59 O MET A 5 3.251 -2.250 -1.737 1.00 1.00 O ATOM 60 CB MET A 5 0.784 -4.094 0.166 1.00 1.00 C ATOM 61 CG MET A 5 0.750 -4.381 1.668 1.00 1.00 C ATOM 62 SD MET A 5 1.365 -6.054 1.975 1.00 1.00 S ATOM 63 CE MET A 5 0.231 -6.918 0.861 1.00 1.00 C ATOM 64 OXT MET A 5 1.768 -3.705 -2.309 1.00 1.00 O ATOM 0 H MET A 5 -0.229 -1.932 0.225 1.00 1.00 H new ATOM 0 HA MET A 5 2.484 -2.795 0.608 1.00 1.00 H new ATOM 0 HB2 MET A 5 -0.226 -3.919 -0.204 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.175 -4.958 -0.371 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.361 -3.653 2.202 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.268 -4.281 2.045 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.055 -7.927 1.232 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.715 -6.378 0.814 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.669 -6.970 -0.136 1.00 1.00 H new TER 74 MET A 5