USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 1 TYR N :NH3+ 169:sc= 0.133 (180deg=0.0378) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 178:sc= -0.274 (180deg=-0.285) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.066 3.685 2.650 1.00 0.00 N ATOM 2 CA TYR A 1 0.430 3.235 1.383 1.00 0.00 C ATOM 3 C TYR A 1 1.396 3.355 0.207 1.00 0.00 C ATOM 4 O TYR A 1 2.517 3.839 0.357 1.00 0.00 O ATOM 5 CB TYR A 1 -0.814 4.089 1.129 1.00 0.00 C ATOM 6 CG TYR A 1 -1.785 3.474 0.148 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.556 2.373 0.497 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.924 3.993 -1.132 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.439 1.808 -0.402 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.804 3.434 -2.037 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.560 2.343 -1.667 1.00 0.00 C ATOM 12 OH TYR A 1 -4.440 1.783 -2.565 1.00 0.00 O ATOM 0 H1 TYR A 1 0.341 3.770 3.391 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.782 2.991 2.944 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.520 4.609 2.502 1.00 0.00 H new ATOM 0 HA TYR A 1 0.153 2.185 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.327 4.258 2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.504 5.065 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.464 1.952 1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.334 4.849 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.032 0.952 -0.116 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.899 3.849 -3.029 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.405 2.279 -3.410 1.00 0.00 H new ATOM 24 N GLY A 2 0.948 2.913 -0.963 1.00 0.00 N ATOM 25 CA GLY A 2 1.774 2.978 -2.150 1.00 0.00 C ATOM 26 C GLY A 2 1.473 1.862 -3.131 1.00 0.00 C ATOM 27 O GLY A 2 1.779 1.971 -4.318 1.00 0.00 O ATOM 0 H GLY A 2 0.023 2.509 -1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.623 3.939 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.824 2.929 -1.861 1.00 0.00 H new ATOM 31 N GLY A 3 0.867 0.786 -2.636 1.00 0.00 N ATOM 32 CA GLY A 3 0.528 -0.337 -3.493 1.00 0.00 C ATOM 33 C GLY A 3 1.089 -1.656 -2.995 1.00 0.00 C ATOM 34 O GLY A 3 0.991 -2.673 -3.681 1.00 0.00 O ATOM 0 H GLY A 3 0.605 0.672 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.557 -0.415 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.903 -0.146 -4.498 1.00 0.00 H new ATOM 38 N PHE A 4 1.671 -1.646 -1.800 1.00 0.00 N ATOM 39 CA PHE A 4 2.236 -2.858 -1.221 1.00 0.00 C ATOM 40 C PHE A 4 1.130 -3.801 -0.766 1.00 0.00 C ATOM 41 O PHE A 4 1.237 -5.019 -0.907 1.00 0.00 O ATOM 42 CB PHE A 4 3.144 -2.517 -0.038 1.00 0.00 C ATOM 43 CG PHE A 4 2.575 -1.477 0.884 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.622 -1.818 1.830 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.994 -0.159 0.805 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.097 -0.864 2.680 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.473 0.800 1.652 1.00 0.00 C ATOM 48 CZ PHE A 4 1.523 0.447 2.591 1.00 0.00 C ATOM 0 H PHE A 4 1.763 -0.815 -1.216 1.00 0.00 H new ATOM 0 HA PHE A 4 2.829 -3.354 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.340 -3.426 0.531 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.103 -2.166 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.286 -2.842 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.737 0.122 0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.355 -1.143 3.413 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.808 1.824 1.580 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.114 1.195 3.254 1.00 0.00 H new ATOM 58 N MET A 5 0.067 -3.223 -0.223 1.00 0.00 N ATOM 59 CA MET A 5 -1.068 -4.002 0.256 1.00 0.00 C ATOM 60 C MET A 5 -1.983 -4.395 -0.899 1.00 0.00 C ATOM 61 O MET A 5 -2.175 -3.563 -1.810 1.00 0.00 O ATOM 62 CB MET A 5 -1.857 -3.207 1.299 1.00 0.00 C ATOM 63 CG MET A 5 -2.439 -1.909 0.763 1.00 0.00 C ATOM 64 SD MET A 5 -3.535 -1.100 1.944 1.00 0.00 S ATOM 65 CE MET A 5 -2.372 -0.644 3.227 1.00 0.00 C ATOM 66 OXT MET A 5 -2.501 -5.532 -0.882 1.00 0.00 O ATOM 0 H MET A 5 -0.034 -2.215 -0.103 1.00 0.00 H new ATOM 0 HA MET A 5 -0.683 -4.911 0.718 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.667 -3.828 1.681 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.204 -2.982 2.142 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.626 -1.231 0.504 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.989 -2.114 -0.156 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.894 -0.101 4.015 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.920 -1.544 3.645 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.593 -0.009 2.804 1.00 0.00 H new TER 76 MET A 5