USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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+ 169:sc= 1.04 (180deg=0.928) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -155:sc= 0 (180deg=-0.844) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.388 -4.949 1.122 1.00 1.00 N ATOM 2 CA TYR A 1 -4.868 -4.392 -0.176 1.00 1.00 C ATOM 3 C TYR A 1 -3.679 -3.966 -1.041 1.00 1.00 C ATOM 4 O TYR A 1 -2.544 -3.995 -0.611 1.00 1.00 O ATOM 5 CB TYR A 1 -5.716 -3.178 0.205 1.00 1.00 C ATOM 6 CG TYR A 1 -6.423 -2.655 -1.023 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.091 -3.540 -1.877 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.409 -1.283 -1.307 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.746 -3.054 -3.014 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.064 -0.798 -2.445 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.733 -1.683 -3.299 1.00 1.00 C ATOM 12 OH TYR A 1 -8.377 -1.205 -4.421 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.193 -5.061 1.771 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.943 -5.875 0.959 1.00 1.00 H new ATOM 0 H3 TYR A 1 -3.692 -4.300 1.542 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.435 -5.121 -0.754 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.444 -3.454 0.968 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.085 -2.400 0.634 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.101 -4.598 -1.659 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.893 -0.600 -0.648 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.262 -3.737 -3.672 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.053 0.259 -2.664 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.271 -0.232 -4.469 1.00 1.00 H new ATOM 22 N GLY A 2 -3.932 -3.572 -2.260 1.00 1.00 N ATOM 23 CA GLY A 2 -2.818 -3.145 -3.152 1.00 1.00 C ATOM 24 C GLY A 2 -2.778 -1.618 -3.225 1.00 1.00 C ATOM 25 O GLY A 2 -2.521 -1.042 -4.264 1.00 1.00 O ATOM 0 H GLY A 2 -4.862 -3.528 -2.676 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.869 -3.526 -2.774 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.956 -3.564 -4.149 1.00 1.00 H new ATOM 29 N GLY A 3 -3.032 -0.955 -2.130 1.00 1.00 N ATOM 30 CA GLY A 3 -3.009 0.535 -2.138 1.00 1.00 C ATOM 31 C GLY A 3 -1.715 1.030 -1.491 1.00 1.00 C ATOM 32 O GLY A 3 -1.259 2.125 -1.752 1.00 1.00 O ATOM 0 H GLY A 3 -3.254 -1.381 -1.230 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.081 0.905 -3.161 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.871 0.925 -1.597 1.00 1.00 H new ATOM 36 N PHE A 4 -1.119 0.232 -0.647 1.00 1.00 N ATOM 37 CA PHE A 4 0.143 0.656 0.016 1.00 1.00 C ATOM 38 C PHE A 4 1.288 -0.281 -0.378 1.00 1.00 C ATOM 39 O PHE A 4 2.442 0.100 -0.377 1.00 1.00 O ATOM 40 CB PHE A 4 -0.143 0.552 1.514 1.00 1.00 C ATOM 41 CG PHE A 4 -0.740 -0.801 1.819 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.097 -1.901 2.041 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.130 -0.956 1.877 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.455 -3.155 2.321 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.683 -2.212 2.158 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.845 -3.312 2.380 1.00 1.00 C ATOM 0 H PHE A 4 -1.454 -0.696 -0.389 1.00 1.00 H new ATOM 0 HA PHE A 4 0.443 1.663 -0.273 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.777 0.692 2.081 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.829 1.342 1.820 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.169 -1.781 1.996 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.776 -0.108 1.705 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.191 -4.003 2.492 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.755 -2.332 2.203 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.271 -4.281 2.597 1.00 1.00 H new ATOM 56 N MET A 5 0.977 -1.502 -0.716 1.00 1.00 N ATOM 57 CA MET A 5 2.048 -2.462 -1.110 1.00 1.00 C ATOM 58 C MET A 5 2.938 -1.848 -2.193 1.00 1.00 C ATOM 59 O MET A 5 4.113 -2.178 -2.223 1.00 1.00 O ATOM 60 CB MET A 5 1.305 -3.682 -1.655 1.00 1.00 C ATOM 61 CG MET A 5 0.805 -4.538 -0.490 1.00 1.00 C ATOM 62 SD MET A 5 0.695 -6.266 -1.015 1.00 1.00 S ATOM 63 CE MET A 5 -0.797 -6.690 -0.084 1.00 1.00 C ATOM 64 OXT MET A 5 2.431 -1.058 -2.972 1.00 1.00 O ATOM 0 H MET A 5 0.029 -1.877 -0.737 1.00 1.00 H new ATOM 0 HA MET A 5 2.698 -2.720 -0.274 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.465 -3.364 -2.273 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.966 -4.268 -2.293 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.483 -4.447 0.359 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.171 -4.185 -0.158 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.813 -7.763 0.109 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.800 -6.151 0.863 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.678 -6.413 -0.663 1.00 1.00 H new TER 74 MET A 5