USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -128:sc= 0.0909 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.326 4.205 2.393 1.00 0.00 N ATOM 2 CA TYR A 1 0.627 3.716 1.176 1.00 0.00 C ATOM 3 C TYR A 1 1.575 3.655 -0.017 1.00 0.00 C ATOM 4 O TYR A 1 2.738 4.048 0.078 1.00 0.00 O ATOM 5 CB TYR A 1 -0.539 4.658 0.871 1.00 0.00 C ATOM 6 CG TYR A 1 -1.582 4.061 -0.044 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.446 3.069 0.405 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.699 4.486 -1.361 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.397 2.520 -0.435 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.646 3.941 -2.205 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.493 2.959 -1.738 1.00 0.00 C ATOM 12 OH TYR A 1 -4.439 2.414 -2.577 1.00 0.00 O ATOM 0 H1 TYR A 1 1.163 3.542 3.177 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.346 4.273 2.204 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.958 5.143 2.651 1.00 0.00 H new ATOM 0 HA TYR A 1 0.259 2.706 1.358 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.014 4.948 1.808 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.149 5.569 0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.373 2.722 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.038 5.256 -1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.062 1.750 -0.072 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.723 4.283 -3.227 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.374 2.834 -3.460 1.00 0.00 H new ATOM 24 N GLY A 2 1.067 3.162 -1.141 1.00 0.00 N ATOM 25 CA GLY A 2 1.870 3.059 -2.341 1.00 0.00 C ATOM 26 C GLY A 2 1.445 1.903 -3.226 1.00 0.00 C ATOM 27 O GLY A 2 1.669 1.926 -4.437 1.00 0.00 O ATOM 0 H GLY A 2 0.107 2.831 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.797 3.989 -2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.917 2.935 -2.064 1.00 0.00 H new ATOM 31 N GLY A 3 0.830 0.891 -2.623 1.00 0.00 N ATOM 32 CA GLY A 3 0.381 -0.262 -3.382 1.00 0.00 C ATOM 33 C GLY A 3 1.091 -1.539 -2.978 1.00 0.00 C ATOM 34 O GLY A 3 1.369 -2.395 -3.818 1.00 0.00 O ATOM 0 H GLY A 3 0.634 0.848 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.693 -0.388 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.546 -0.080 -4.444 1.00 0.00 H new ATOM 38 N PHE A 4 1.383 -1.668 -1.688 1.00 0.00 N ATOM 39 CA PHE A 4 2.061 -2.853 -1.176 1.00 0.00 C ATOM 40 C PHE A 4 1.055 -3.933 -0.799 1.00 0.00 C ATOM 41 O PHE A 4 1.285 -5.120 -1.028 1.00 0.00 O ATOM 42 CB PHE A 4 2.924 -2.497 0.037 1.00 0.00 C ATOM 43 CG PHE A 4 2.260 -1.557 1.002 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.425 -2.037 1.998 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.472 -0.190 0.913 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.815 -1.173 2.888 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.865 0.679 1.799 1.00 0.00 C ATOM 48 CZ PHE A 4 1.036 0.187 2.787 1.00 0.00 C ATOM 0 H PHE A 4 1.161 -0.968 -0.980 1.00 0.00 H new ATOM 0 HA PHE A 4 2.705 -3.239 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.190 -3.414 0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.854 -2.048 -0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.249 -3.099 2.080 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.119 0.200 0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.167 -1.560 3.661 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.039 1.742 1.719 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.561 0.865 3.481 1.00 0.00 H new ATOM 58 N MET A 5 -0.063 -3.511 -0.219 1.00 0.00 N ATOM 59 CA MET A 5 -1.109 -4.442 0.192 1.00 0.00 C ATOM 60 C MET A 5 -1.776 -5.079 -1.022 1.00 0.00 C ATOM 61 O MET A 5 -1.780 -6.325 -1.108 1.00 0.00 O ATOM 62 CB MET A 5 -2.156 -3.721 1.043 1.00 0.00 C ATOM 63 CG MET A 5 -1.559 -2.819 2.110 1.00 0.00 C ATOM 64 SD MET A 5 -2.737 -2.402 3.409 1.00 0.00 S ATOM 65 CE MET A 5 -3.481 -0.921 2.728 1.00 0.00 C ATOM 66 OXT MET A 5 -2.291 -4.327 -1.877 1.00 0.00 O ATOM 0 H MET A 5 -0.269 -2.531 -0.023 1.00 0.00 H new ATOM 0 HA MET A 5 -0.647 -5.230 0.787 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.794 -3.125 0.391 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.795 -4.462 1.522 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.694 -3.312 2.554 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.199 -1.902 1.644 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.234 -0.541 3.419 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.712 -0.164 2.578 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.951 -1.156 1.773 1.00 0.00 H new TER 76 MET A 5