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+ -120:sc= 0.0431 (180deg=-0.295) 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 1.495 4.064 2.344 1.00 0.00 N ATOM 2 CA TYR A 1 0.734 3.604 1.153 1.00 0.00 C ATOM 3 C TYR A 1 1.607 3.608 -0.097 1.00 0.00 C ATOM 4 O TYR A 1 2.762 4.033 -0.060 1.00 0.00 O ATOM 5 CB TYR A 1 -0.468 4.531 0.954 1.00 0.00 C ATOM 6 CG TYR A 1 -1.568 3.930 0.111 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.392 2.931 0.613 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.778 4.360 -1.194 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.396 2.379 -0.160 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.779 3.813 -1.972 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.585 2.824 -1.452 1.00 0.00 C ATOM 12 OH TYR A 1 -4.583 2.276 -2.225 1.00 0.00 O ATOM 0 H1 TYR A 1 1.507 3.310 3.061 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.471 4.293 2.066 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.041 4.911 2.740 1.00 0.00 H new ATOM 0 HA TYR A 1 0.400 2.580 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.875 4.798 1.929 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.129 5.455 0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.246 2.580 1.624 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.148 5.134 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.029 1.604 0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.930 4.159 -2.984 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.583 2.701 -3.108 1.00 0.00 H new ATOM 24 N GLY A 2 1.045 3.134 -1.203 1.00 0.00 N ATOM 25 CA GLY A 2 1.777 3.092 -2.452 1.00 0.00 C ATOM 26 C GLY A 2 1.386 1.908 -3.315 1.00 0.00 C ATOM 27 O GLY A 2 1.520 1.952 -4.538 1.00 0.00 O ATOM 0 H GLY A 2 0.091 2.777 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.599 4.015 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.846 3.047 -2.242 1.00 0.00 H new ATOM 31 N GLY A 3 0.899 0.847 -2.679 1.00 0.00 N ATOM 32 CA GLY A 3 0.494 -0.337 -3.414 1.00 0.00 C ATOM 33 C GLY A 3 1.253 -1.577 -2.988 1.00 0.00 C ATOM 34 O GLY A 3 1.586 -2.424 -3.816 1.00 0.00 O ATOM 0 H GLY A 3 0.778 0.786 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.574 -0.502 -3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.649 -0.169 -4.480 1.00 0.00 H new ATOM 38 N PHE A 4 1.524 -1.686 -1.692 1.00 0.00 N ATOM 39 CA PHE A 4 2.244 -2.835 -1.158 1.00 0.00 C ATOM 40 C PHE A 4 1.275 -3.939 -0.756 1.00 0.00 C ATOM 41 O PHE A 4 1.538 -5.122 -0.968 1.00 0.00 O ATOM 42 CB PHE A 4 3.092 -2.424 0.049 1.00 0.00 C ATOM 43 CG PHE A 4 2.374 -1.526 1.016 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.447 -2.044 1.907 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.626 -0.165 1.033 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.787 -1.220 2.798 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.968 0.665 1.921 1.00 0.00 C ATOM 48 CZ PHE A 4 1.047 0.137 2.805 1.00 0.00 C ATOM 0 H PHE A 4 1.256 -0.993 -0.993 1.00 0.00 H new ATOM 0 HA PHE A 4 2.902 -3.214 -1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.418 -3.321 0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.990 -1.917 -0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.238 -3.104 1.905 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.345 0.253 0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.068 -1.636 3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.174 1.725 1.924 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.531 0.783 3.500 1.00 0.00 H new ATOM 58 N MET A 5 0.150 -3.539 -0.175 1.00 0.00 N ATOM 59 CA MET A 5 -0.869 -4.488 0.259 1.00 0.00 C ATOM 60 C MET A 5 -2.096 -4.423 -0.646 1.00 0.00 C ATOM 61 O MET A 5 -3.066 -5.163 -0.380 1.00 0.00 O ATOM 62 CB MET A 5 -1.271 -4.210 1.709 1.00 0.00 C ATOM 63 CG MET A 5 -1.856 -2.823 1.927 1.00 0.00 C ATOM 64 SD MET A 5 -3.624 -2.751 1.582 1.00 0.00 S ATOM 65 CE MET A 5 -3.851 -0.988 1.359 1.00 0.00 C ATOM 66 OXT MET A 5 -2.075 -3.633 -1.613 1.00 0.00 O ATOM 0 H MET A 5 -0.080 -2.562 0.007 1.00 0.00 H new ATOM 0 HA MET A 5 -0.447 -5.491 0.194 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.001 -4.956 2.024 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.397 -4.330 2.348 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.678 -2.516 2.958 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.336 -2.109 1.288 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.898 -0.781 1.138 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.563 -0.466 2.271 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.231 -0.643 0.532 1.00 0.00 H new TER 76 MET A 5