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+ 162:sc= 0.135 (180deg=0.00256) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 165:sc= 0 (180deg=-0.00231) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.038 3.708 2.604 1.00 0.00 N ATOM 2 CA TYR A 1 0.388 3.339 1.319 1.00 0.00 C ATOM 3 C TYR A 1 1.393 3.344 0.171 1.00 0.00 C ATOM 4 O TYR A 1 2.562 3.684 0.356 1.00 0.00 O ATOM 5 CB TYR A 1 -0.737 4.336 1.036 1.00 0.00 C ATOM 6 CG TYR A 1 -1.747 3.843 0.027 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.625 2.813 0.337 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.817 4.404 -1.242 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.547 2.358 -0.588 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.735 3.957 -2.171 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.598 2.933 -1.840 1.00 0.00 C ATOM 12 OH TYR A 1 -4.513 2.483 -2.764 1.00 0.00 O ATOM 0 H1 TYR A 1 0.311 3.993 3.291 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.563 2.891 2.975 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.695 4.499 2.446 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.015 2.329 1.401 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.251 4.564 1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.302 5.268 0.675 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.587 2.360 1.317 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.141 5.204 -1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.224 1.556 -0.331 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.777 4.407 -3.152 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.418 2.995 -3.594 1.00 0.00 H new ATOM 24 N GLY A 2 0.927 2.967 -1.015 1.00 0.00 N ATOM 25 CA GLY A 2 1.787 2.934 -2.178 1.00 0.00 C ATOM 26 C GLY A 2 1.450 1.793 -3.119 1.00 0.00 C ATOM 27 O GLY A 2 1.823 1.816 -4.293 1.00 0.00 O ATOM 0 H GLY A 2 -0.037 2.683 -1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.704 3.879 -2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.824 2.841 -1.856 1.00 0.00 H new ATOM 31 N GLY A 3 0.740 0.793 -2.606 1.00 0.00 N ATOM 32 CA GLY A 3 0.362 -0.346 -3.421 1.00 0.00 C ATOM 33 C GLY A 3 1.099 -1.609 -3.031 1.00 0.00 C ATOM 34 O GLY A 3 1.320 -2.491 -3.862 1.00 0.00 O ATOM 0 H GLY A 3 0.419 0.752 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.711 -0.513 -3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.562 -0.121 -4.469 1.00 0.00 H new ATOM 38 N PHE A 4 1.476 -1.700 -1.761 1.00 0.00 N ATOM 39 CA PHE A 4 2.188 -2.869 -1.258 1.00 0.00 C ATOM 40 C PHE A 4 1.209 -3.943 -0.804 1.00 0.00 C ATOM 41 O PHE A 4 1.443 -5.136 -0.996 1.00 0.00 O ATOM 42 CB PHE A 4 3.108 -2.482 -0.098 1.00 0.00 C ATOM 43 CG PHE A 4 2.495 -1.507 0.867 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.557 -1.928 1.797 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.857 -0.170 0.843 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.993 -1.032 2.685 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.296 0.730 1.729 1.00 0.00 C ATOM 48 CZ PHE A 4 1.362 0.298 2.651 1.00 0.00 C ATOM 0 H PHE A 4 1.301 -0.979 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 4 2.794 -3.268 -2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.392 -3.384 0.444 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.024 -2.051 -0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.264 -2.967 1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.586 0.173 0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.264 -1.372 3.405 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.587 1.770 1.701 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.921 0.999 3.344 1.00 0.00 H new ATOM 58 N MET A 5 0.111 -3.508 -0.200 1.00 0.00 N ATOM 59 CA MET A 5 -0.911 -4.427 0.286 1.00 0.00 C ATOM 60 C MET A 5 -1.960 -4.694 -0.791 1.00 0.00 C ATOM 61 O MET A 5 -1.725 -5.584 -1.635 1.00 0.00 O ATOM 62 CB MET A 5 -1.582 -3.865 1.542 1.00 0.00 C ATOM 63 CG MET A 5 -1.981 -2.403 1.418 1.00 0.00 C ATOM 64 SD MET A 5 -3.212 -1.913 2.641 1.00 0.00 S ATOM 65 CE MET A 5 -2.913 -0.149 2.732 1.00 0.00 C ATOM 66 OXT MET A 5 -3.006 -4.011 -0.780 1.00 0.00 O ATOM 0 H MET A 5 -0.095 -2.523 -0.034 1.00 0.00 H new ATOM 0 HA MET A 5 -0.425 -5.370 0.536 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.469 -4.457 1.765 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.903 -3.977 2.387 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.095 -1.778 1.529 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.376 -2.222 0.418 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.751 0.337 3.232 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.998 0.036 3.294 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.808 0.255 1.725 1.00 0.00 H new TER 76 MET A 5