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+ 163:sc= 0.108 (180deg=-0.0319) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 176:sc= 0 (180deg=-0.0134) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.053 3.770 2.594 1.00 0.00 N ATOM 2 CA TYR A 1 0.410 3.392 1.307 1.00 0.00 C ATOM 3 C TYR A 1 1.417 3.404 0.161 1.00 0.00 C ATOM 4 O TYR A 1 2.580 3.761 0.347 1.00 0.00 O ATOM 5 CB TYR A 1 -0.723 4.380 1.020 1.00 0.00 C ATOM 6 CG TYR A 1 -1.734 3.873 0.017 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.625 2.860 0.349 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.792 4.405 -1.264 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.546 2.393 -0.570 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.709 3.944 -2.187 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.584 2.938 -1.836 1.00 0.00 C ATOM 12 OH TYR A 1 -4.500 2.475 -2.754 1.00 0.00 O ATOM 0 H1 TYR A 1 0.321 4.033 3.284 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.599 2.964 2.959 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.690 4.578 2.440 1.00 0.00 H new ATOM 0 HA TYR A 1 0.017 2.379 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.236 4.612 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.295 5.312 0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.598 2.431 1.340 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.108 5.193 -1.543 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.233 1.605 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.741 4.369 -3.179 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.395 2.965 -3.596 1.00 0.00 H new ATOM 24 N GLY A 2 0.958 3.014 -1.022 1.00 0.00 N ATOM 25 CA GLY A 2 1.821 2.986 -2.184 1.00 0.00 C ATOM 26 C GLY A 2 1.476 1.857 -3.137 1.00 0.00 C ATOM 27 O GLY A 2 1.816 1.908 -4.319 1.00 0.00 O ATOM 0 H GLY A 2 -0.002 2.716 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.747 3.937 -2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.857 2.881 -1.861 1.00 0.00 H new ATOM 31 N GLY A 3 0.796 0.836 -2.622 1.00 0.00 N ATOM 32 CA GLY A 3 0.414 -0.294 -3.451 1.00 0.00 C ATOM 33 C GLY A 3 1.089 -1.582 -3.028 1.00 0.00 C ATOM 34 O GLY A 3 1.296 -2.480 -3.846 1.00 0.00 O ATOM 0 H GLY A 3 0.503 0.771 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.667 -0.423 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.667 -0.080 -4.489 1.00 0.00 H new ATOM 38 N PHE A 4 1.432 -1.678 -1.748 1.00 0.00 N ATOM 39 CA PHE A 4 2.084 -2.871 -1.221 1.00 0.00 C ATOM 40 C PHE A 4 1.052 -3.912 -0.802 1.00 0.00 C ATOM 41 O PHE A 4 1.255 -5.113 -0.980 1.00 0.00 O ATOM 42 CB PHE A 4 2.978 -2.519 -0.031 1.00 0.00 C ATOM 43 CG PHE A 4 2.381 -1.507 0.906 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.428 -1.883 1.838 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.777 -0.180 0.856 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.881 -0.955 2.703 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.234 0.752 1.717 1.00 0.00 C ATOM 48 CZ PHE A 4 1.284 0.365 2.643 1.00 0.00 C ATOM 0 H PHE A 4 1.270 -0.945 -1.057 1.00 0.00 H new ATOM 0 HA PHE A 4 2.703 -3.290 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.198 -3.429 0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.928 -2.137 -0.404 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.109 -2.913 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.519 0.129 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.139 -1.261 3.425 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.551 1.783 1.667 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.858 1.092 3.318 1.00 0.00 H new ATOM 58 N MET A 5 -0.056 -3.439 -0.245 1.00 0.00 N ATOM 59 CA MET A 5 -1.126 -4.325 0.202 1.00 0.00 C ATOM 60 C MET A 5 -1.805 -4.999 -0.987 1.00 0.00 C ATOM 61 O MET A 5 -1.211 -4.998 -2.084 1.00 0.00 O ATOM 62 CB MET A 5 -2.160 -3.543 1.016 1.00 0.00 C ATOM 63 CG MET A 5 -1.546 -2.575 2.013 1.00 0.00 C ATOM 64 SD MET A 5 -2.745 -1.958 3.211 1.00 0.00 S ATOM 65 CE MET A 5 -2.753 -0.212 2.811 1.00 0.00 C ATOM 66 OXT MET A 5 -2.925 -5.522 -0.808 1.00 0.00 O ATOM 0 H MET A 5 -0.238 -2.447 -0.092 1.00 0.00 H new ATOM 0 HA MET A 5 -0.685 -5.096 0.833 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.803 -2.988 0.333 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.796 -4.248 1.551 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.732 -3.072 2.542 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.110 -1.733 1.475 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.500 0.297 3.420 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.770 0.212 3.014 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.994 -0.082 1.756 1.00 0.00 H new TER 76 MET A 5