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+ -122:sc= 0.0962 (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 3.346 3.785 0.226 1.00 0.00 N ATOM 2 CA TYR A 1 1.920 3.522 -0.104 1.00 0.00 C ATOM 3 C TYR A 1 1.731 3.323 -1.605 1.00 0.00 C ATOM 4 O TYR A 1 2.676 3.459 -2.384 1.00 0.00 O ATOM 5 CB TYR A 1 1.081 4.705 0.381 1.00 0.00 C ATOM 6 CG TYR A 1 -0.376 4.364 0.608 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.752 3.449 1.581 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.374 4.957 -0.156 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.082 3.133 1.789 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.705 4.648 0.046 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.054 3.735 1.019 1.00 0.00 C ATOM 12 OH TYR A 1 -4.379 3.425 1.223 1.00 0.00 O ATOM 0 H1 TYR A 1 3.685 3.067 0.898 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.917 3.743 -0.642 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.435 4.729 0.653 1.00 0.00 H new ATOM 0 HA TYR A 1 1.600 2.606 0.393 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.506 5.083 1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.147 5.510 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.007 2.976 2.186 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.104 5.671 -0.920 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.358 2.419 2.551 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.469 5.119 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.935 3.937 0.599 1.00 0.00 H new ATOM 24 N GLY A 2 0.505 3.000 -2.004 1.00 0.00 N ATOM 25 CA GLY A 2 0.212 2.788 -3.409 1.00 0.00 C ATOM 26 C GLY A 2 0.850 1.523 -3.949 1.00 0.00 C ATOM 27 O GLY A 2 1.551 1.556 -4.962 1.00 0.00 O ATOM 0 H GLY A 2 -0.292 2.881 -1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.868 2.735 -3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.566 3.644 -3.984 1.00 0.00 H new ATOM 31 N GLY A 3 0.608 0.408 -3.271 1.00 0.00 N ATOM 32 CA GLY A 3 1.168 -0.862 -3.699 1.00 0.00 C ATOM 33 C GLY A 3 2.056 -1.482 -2.643 1.00 0.00 C ATOM 34 O GLY A 3 3.192 -1.870 -2.918 1.00 0.00 O ATOM 0 H GLY A 3 0.033 0.359 -2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.358 -1.551 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.743 -0.714 -4.613 1.00 0.00 H new ATOM 38 N PHE A 4 1.527 -1.578 -1.433 1.00 0.00 N ATOM 39 CA PHE A 4 2.254 -2.155 -0.313 1.00 0.00 C ATOM 40 C PHE A 4 1.645 -3.493 0.074 1.00 0.00 C ATOM 41 O PHE A 4 2.351 -4.443 0.412 1.00 0.00 O ATOM 42 CB PHE A 4 2.208 -1.206 0.882 1.00 0.00 C ATOM 43 CG PHE A 4 0.814 -0.854 1.317 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.062 0.065 0.602 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.255 -1.442 2.441 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.221 0.390 0.997 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.029 -1.120 2.841 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.767 -0.203 2.119 1.00 0.00 C ATOM 0 H PHE A 4 0.586 -1.260 -1.200 1.00 0.00 H new ATOM 0 HA PHE A 4 3.291 -2.309 -0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.736 -1.663 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.743 -0.291 0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.485 0.533 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.828 -2.159 3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.796 1.107 0.430 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.454 -1.586 3.718 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.769 0.050 2.431 1.00 0.00 H new ATOM 58 N MET A 5 0.323 -3.548 0.025 1.00 0.00 N ATOM 59 CA MET A 5 -0.413 -4.757 0.368 1.00 0.00 C ATOM 60 C MET A 5 -0.744 -5.566 -0.881 1.00 0.00 C ATOM 61 O MET A 5 -0.332 -6.743 -0.949 1.00 0.00 O ATOM 62 CB MET A 5 -1.698 -4.394 1.114 1.00 0.00 C ATOM 63 CG MET A 5 -2.485 -3.270 0.460 1.00 0.00 C ATOM 64 SD MET A 5 -4.267 -3.532 0.535 1.00 0.00 S ATOM 65 CE MET A 5 -4.864 -1.934 -0.012 1.00 0.00 C ATOM 66 OXT MET A 5 -1.414 -5.016 -1.781 1.00 0.00 O ATOM 0 H MET A 5 -0.267 -2.763 -0.251 1.00 0.00 H new ATOM 0 HA MET A 5 0.216 -5.369 1.014 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.331 -5.279 1.181 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.446 -4.104 2.134 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.240 -2.328 0.950 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.179 -3.177 -0.582 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.954 -1.936 -0.020 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.507 -1.160 0.668 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.494 -1.732 -1.017 1.00 0.00 H new TER 76 MET A 5