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+ -172:sc= -0.165 (180deg=-0.381) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 173:sc= -0.917 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.826 3.541 2.740 1.00 0.00 N ATOM 2 CA TYR A 1 0.252 3.160 1.422 1.00 0.00 C ATOM 3 C TYR A 1 1.298 3.260 0.317 1.00 0.00 C ATOM 4 O TYR A 1 2.428 3.687 0.554 1.00 0.00 O ATOM 5 CB TYR A 1 -0.928 4.084 1.115 1.00 0.00 C ATOM 6 CG TYR A 1 -1.874 3.540 0.068 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.745 2.498 0.363 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.893 4.068 -1.216 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.608 1.998 -0.594 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.752 3.574 -2.178 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.607 2.539 -1.864 1.00 0.00 C ATOM 12 OH TYR A 1 -4.465 2.045 -2.819 1.00 0.00 O ATOM 0 H1 TYR A 1 0.137 3.336 3.491 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.696 2.997 2.910 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.047 4.557 2.742 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.084 2.124 1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.484 4.265 2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.545 5.048 0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.748 2.072 1.356 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.225 4.879 -1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.280 1.188 -0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.754 3.997 -3.172 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.339 2.536 -3.658 1.00 0.00 H new ATOM 24 N GLY A 2 0.910 2.865 -0.890 1.00 0.00 N ATOM 25 CA GLY A 2 1.814 2.916 -2.019 1.00 0.00 C ATOM 26 C GLY A 2 1.538 1.821 -3.032 1.00 0.00 C ATOM 27 O GLY A 2 1.957 1.914 -4.186 1.00 0.00 O ATOM 0 H GLY A 2 -0.021 2.508 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.728 3.887 -2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.840 2.827 -1.663 1.00 0.00 H new ATOM 31 N GLY A 3 0.827 0.783 -2.602 1.00 0.00 N ATOM 32 CA GLY A 3 0.504 -0.317 -3.492 1.00 0.00 C ATOM 33 C GLY A 3 1.125 -1.628 -3.054 1.00 0.00 C ATOM 34 O GLY A 3 1.209 -2.574 -3.837 1.00 0.00 O ATOM 0 H GLY A 3 0.469 0.684 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.579 -0.432 -3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.846 -0.076 -4.499 1.00 0.00 H new ATOM 38 N PHE A 4 1.554 -1.690 -1.798 1.00 0.00 N ATOM 39 CA PHE A 4 2.160 -2.902 -1.261 1.00 0.00 C ATOM 40 C PHE A 4 1.085 -3.859 -0.766 1.00 0.00 C ATOM 41 O PHE A 4 1.211 -5.077 -0.890 1.00 0.00 O ATOM 42 CB PHE A 4 3.123 -2.568 -0.120 1.00 0.00 C ATOM 43 CG PHE A 4 2.624 -1.500 0.814 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.654 -1.788 1.759 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.130 -0.211 0.748 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.196 -0.811 2.622 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.676 0.771 1.608 1.00 0.00 C ATOM 48 CZ PHE A 4 1.707 0.471 2.546 1.00 0.00 C ATOM 0 H PHE A 4 1.493 -0.917 -1.135 1.00 0.00 H new ATOM 0 HA PHE A 4 2.722 -3.382 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.318 -3.474 0.453 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.075 -2.248 -0.544 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.251 -2.788 1.822 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.887 0.028 0.016 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.440 -1.049 3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.078 1.771 1.547 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.350 1.237 3.219 1.00 0.00 H new ATOM 58 N MET A 5 0.026 -3.291 -0.204 1.00 0.00 N ATOM 59 CA MET A 5 -1.085 -4.080 0.314 1.00 0.00 C ATOM 60 C MET A 5 -2.052 -4.458 -0.803 1.00 0.00 C ATOM 61 O MET A 5 -3.012 -5.209 -0.526 1.00 0.00 O ATOM 62 CB MET A 5 -1.826 -3.302 1.402 1.00 0.00 C ATOM 63 CG MET A 5 -2.391 -1.975 0.923 1.00 0.00 C ATOM 64 SD MET A 5 -3.346 -1.127 2.195 1.00 0.00 S ATOM 65 CE MET A 5 -2.033 -0.401 3.172 1.00 0.00 C ATOM 66 OXT MET A 5 -1.842 -4.000 -1.945 1.00 0.00 O ATOM 0 H MET A 5 -0.087 -2.283 -0.095 1.00 0.00 H new ATOM 0 HA MET A 5 -0.678 -4.995 0.743 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.640 -3.917 1.786 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.145 -3.119 2.233 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.573 -1.332 0.599 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.024 -2.147 0.053 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.463 0.259 3.926 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.465 -1.191 3.663 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.371 0.172 2.523 1.00 0.00 H new TER 76 MET A 5