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+ -125:sc= 0.0625 (180deg=-0.21) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -117:sc= -1.99 (180deg=-8.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.061 3.878 2.486 1.00 0.00 N ATOM 2 CA TYR A 1 0.427 3.411 1.224 1.00 0.00 C ATOM 3 C TYR A 1 1.410 3.468 0.058 1.00 0.00 C ATOM 4 O TYR A 1 2.542 3.925 0.210 1.00 0.00 O ATOM 5 CB TYR A 1 -0.787 4.296 0.935 1.00 0.00 C ATOM 6 CG TYR A 1 -1.776 3.682 -0.028 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.608 2.641 0.366 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.876 4.143 -1.334 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.511 2.078 -0.515 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.776 3.588 -2.220 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.592 2.555 -1.807 1.00 0.00 C ATOM 12 OH TYR A 1 -4.490 1.999 -2.689 1.00 0.00 O ATOM 0 H1 TYR A 1 0.961 3.145 3.217 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.070 4.065 2.319 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.595 4.751 2.806 1.00 0.00 H new ATOM 0 HA TYR A 1 0.118 2.372 1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.296 4.515 1.873 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.443 5.247 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.548 2.266 1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.238 4.950 -1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.150 1.269 -0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.842 3.960 -3.232 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.420 2.451 -3.556 1.00 0.00 H new ATOM 24 N GLY A 2 0.964 3.005 -1.104 1.00 0.00 N ATOM 25 CA GLY A 2 1.806 3.012 -2.283 1.00 0.00 C ATOM 26 C GLY A 2 1.505 1.862 -3.225 1.00 0.00 C ATOM 27 O GLY A 2 1.875 1.899 -4.398 1.00 0.00 O ATOM 0 H GLY A 2 0.029 2.623 -1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.673 3.955 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.851 2.962 -1.978 1.00 0.00 H new ATOM 31 N GLY A 3 0.828 0.837 -2.712 1.00 0.00 N ATOM 32 CA GLY A 3 0.486 -0.311 -3.532 1.00 0.00 C ATOM 33 C GLY A 3 1.145 -1.592 -3.056 1.00 0.00 C ATOM 34 O GLY A 3 1.195 -2.578 -3.791 1.00 0.00 O ATOM 0 H GLY A 3 0.511 0.782 -1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.596 -0.443 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.783 -0.117 -4.563 1.00 0.00 H new ATOM 38 N PHE A 4 1.643 -1.584 -1.824 1.00 0.00 N ATOM 39 CA PHE A 4 2.289 -2.763 -1.259 1.00 0.00 C ATOM 40 C PHE A 4 1.249 -3.801 -0.867 1.00 0.00 C ATOM 41 O PHE A 4 1.440 -5.001 -1.068 1.00 0.00 O ATOM 42 CB PHE A 4 3.124 -2.380 -0.037 1.00 0.00 C ATOM 43 CG PHE A 4 2.359 -1.614 1.004 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.557 -2.275 1.920 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.447 -0.233 1.071 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.856 -1.574 2.882 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.748 0.473 2.031 1.00 0.00 C ATOM 48 CZ PHE A 4 0.951 -0.197 2.938 1.00 0.00 C ATOM 0 H PHE A 4 1.612 -0.778 -1.200 1.00 0.00 H new ATOM 0 HA PHE A 4 2.946 -3.189 -2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.526 -3.287 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.975 -1.782 -0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.479 -3.351 1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.069 0.297 0.365 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.234 -2.102 3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.825 1.549 2.072 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.404 0.354 3.689 1.00 0.00 H new ATOM 58 N MET A 5 0.145 -3.324 -0.308 1.00 0.00 N ATOM 59 CA MET A 5 -0.942 -4.197 0.118 1.00 0.00 C ATOM 60 C MET A 5 -2.044 -4.245 -0.937 1.00 0.00 C ATOM 61 O MET A 5 -3.100 -4.851 -0.659 1.00 0.00 O ATOM 62 CB MET A 5 -1.517 -3.720 1.454 1.00 0.00 C ATOM 63 CG MET A 5 -1.939 -2.259 1.451 1.00 0.00 C ATOM 64 SD MET A 5 -2.714 -1.757 3.000 1.00 0.00 S ATOM 65 CE MET A 5 -2.165 -0.055 3.120 1.00 0.00 C ATOM 66 OXT MET A 5 -1.841 -3.675 -2.030 1.00 0.00 O ATOM 0 H MET A 5 -0.022 -2.332 -0.138 1.00 0.00 H new ATOM 0 HA MET A 5 -0.540 -5.202 0.244 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.378 -4.337 1.710 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.772 -3.872 2.235 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.066 -1.633 1.266 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.634 -2.087 0.629 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.542 0.065 4.006 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.587 0.204 2.233 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.031 0.602 3.194 1.00 0.00 H new TER 76 MET A 5