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+ -109:sc= 0.0811 (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 1.626 4.291 2.267 1.00 0.00 N ATOM 2 CA TYR A 1 0.825 3.782 1.123 1.00 0.00 C ATOM 3 C TYR A 1 1.665 3.705 -0.148 1.00 0.00 C ATOM 4 O TYR A 1 2.830 4.102 -0.159 1.00 0.00 O ATOM 5 CB TYR A 1 -0.366 4.719 0.908 1.00 0.00 C ATOM 6 CG TYR A 1 -1.491 4.101 0.109 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.308 3.123 0.660 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.730 4.497 -1.200 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.335 2.558 -0.073 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.752 3.936 -1.939 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.553 2.967 -1.371 1.00 0.00 C ATOM 12 OH TYR A 1 -4.574 2.406 -2.104 1.00 0.00 O ATOM 0 H1 TYR A 1 1.803 3.517 2.939 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.533 4.661 1.918 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.103 5.052 2.746 1.00 0.00 H new ATOM 0 HA TYR A 1 0.478 2.774 1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.751 5.031 1.879 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.022 5.618 0.398 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.139 2.799 1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.106 5.256 -1.647 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.964 1.799 0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.924 4.254 -2.957 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.592 2.806 -2.999 1.00 0.00 H new ATOM 24 N GLY A 2 1.063 3.193 -1.216 1.00 0.00 N ATOM 25 CA GLY A 2 1.762 3.075 -2.478 1.00 0.00 C ATOM 26 C GLY A 2 1.312 1.870 -3.283 1.00 0.00 C ATOM 27 O GLY A 2 1.508 1.822 -4.498 1.00 0.00 O ATOM 0 H GLY A 2 0.100 2.857 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.601 3.980 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.833 3.003 -2.291 1.00 0.00 H new ATOM 31 N GLY A 3 0.709 0.896 -2.608 1.00 0.00 N ATOM 32 CA GLY A 3 0.241 -0.297 -3.290 1.00 0.00 C ATOM 33 C GLY A 3 1.050 -1.527 -2.929 1.00 0.00 C ATOM 34 O GLY A 3 1.360 -2.349 -3.791 1.00 0.00 O ATOM 0 H GLY A 3 0.536 0.911 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.806 -0.468 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.289 -0.138 -4.367 1.00 0.00 H new ATOM 38 N PHE A 4 1.391 -1.652 -1.652 1.00 0.00 N ATOM 39 CA PHE A 4 2.168 -2.792 -1.178 1.00 0.00 C ATOM 40 C PHE A 4 1.250 -3.931 -0.750 1.00 0.00 C ATOM 41 O PHE A 4 1.534 -5.101 -1.007 1.00 0.00 O ATOM 42 CB PHE A 4 3.066 -2.380 -0.009 1.00 0.00 C ATOM 43 CG PHE A 4 2.377 -1.511 1.005 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.567 -2.069 1.980 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.543 -0.136 0.980 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.934 -1.270 2.913 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.912 0.667 1.909 1.00 0.00 C ATOM 48 CZ PHE A 4 1.107 0.101 2.878 1.00 0.00 C ATOM 0 H PHE A 4 1.142 -0.979 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 4 2.794 -3.139 -2.000 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.437 -3.277 0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.935 -1.849 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.429 -3.140 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.173 0.313 0.226 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.305 -1.716 3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.048 1.738 1.878 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.614 0.728 3.606 1.00 0.00 H new ATOM 58 N MET A 5 0.150 -3.580 -0.094 1.00 0.00 N ATOM 59 CA MET A 5 -0.812 -4.571 0.371 1.00 0.00 C ATOM 60 C MET A 5 -1.626 -5.127 -0.793 1.00 0.00 C ATOM 61 O MET A 5 -1.581 -4.526 -1.887 1.00 0.00 O ATOM 62 CB MET A 5 -1.746 -3.956 1.414 1.00 0.00 C ATOM 63 CG MET A 5 -2.620 -2.839 0.866 1.00 0.00 C ATOM 64 SD MET A 5 -4.043 -2.491 1.917 1.00 0.00 S ATOM 65 CE MET A 5 -3.737 -0.778 2.343 1.00 0.00 C ATOM 66 OXT MET A 5 -2.302 -6.161 -0.602 1.00 0.00 O ATOM 0 H MET A 5 -0.098 -2.616 0.128 1.00 0.00 H new ATOM 0 HA MET A 5 -0.259 -5.391 0.828 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.385 -4.738 1.823 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.149 -3.567 2.239 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.022 -1.934 0.760 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.967 -3.111 -0.131 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.534 -0.417 2.993 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.782 -0.697 2.862 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.709 -0.177 1.434 1.00 0.00 H new TER 76 MET A 5