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+ -124:sc= 0.0709 (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 3.283 3.606 0.432 1.00 0.00 N ATOM 2 CA TYR A 1 1.874 3.399 0.006 1.00 0.00 C ATOM 3 C TYR A 1 1.773 3.246 -1.508 1.00 0.00 C ATOM 4 O TYR A 1 2.767 3.377 -2.223 1.00 0.00 O ATOM 5 CB TYR A 1 1.042 4.594 0.472 1.00 0.00 C ATOM 6 CG TYR A 1 -0.428 4.285 0.635 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.874 3.441 1.643 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.371 4.835 -0.224 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.217 3.155 1.793 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.716 4.555 -0.081 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.134 3.714 0.929 1.00 0.00 C ATOM 12 OH TYR A 1 -4.473 3.433 1.075 1.00 0.00 O ATOM 0 H1 TYR A 1 3.545 2.880 1.129 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.910 3.534 -0.395 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.381 4.549 0.860 1.00 0.00 H new ATOM 0 HA TYR A 1 1.496 2.481 0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.437 4.951 1.423 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.156 5.407 -0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.159 3.000 2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.047 5.493 -1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.547 2.497 2.583 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.436 4.992 -0.756 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.984 3.908 0.386 1.00 0.00 H new ATOM 24 N GLY A 2 0.567 2.967 -1.990 1.00 0.00 N ATOM 25 CA GLY A 2 0.358 2.800 -3.416 1.00 0.00 C ATOM 26 C GLY A 2 0.960 1.512 -3.940 1.00 0.00 C ATOM 27 O GLY A 2 1.752 1.527 -4.883 1.00 0.00 O ATOM 0 H GLY A 2 -0.270 2.853 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.711 2.811 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.797 3.645 -3.946 1.00 0.00 H new ATOM 31 N GLY A 3 0.584 0.395 -3.326 1.00 0.00 N ATOM 32 CA GLY A 3 1.101 -0.894 -3.746 1.00 0.00 C ATOM 33 C GLY A 3 1.999 -1.521 -2.702 1.00 0.00 C ATOM 34 O GLY A 3 3.105 -1.970 -3.005 1.00 0.00 O ATOM 0 H GLY A 3 -0.070 0.360 -2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.269 -1.566 -3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.657 -0.774 -4.676 1.00 0.00 H new ATOM 38 N PHE A 4 1.514 -1.552 -1.469 1.00 0.00 N ATOM 39 CA PHE A 4 2.258 -2.127 -0.358 1.00 0.00 C ATOM 40 C PHE A 4 1.649 -3.459 0.049 1.00 0.00 C ATOM 41 O PHE A 4 2.357 -4.412 0.375 1.00 0.00 O ATOM 42 CB PHE A 4 2.242 -1.171 0.833 1.00 0.00 C ATOM 43 CG PHE A 4 0.858 -0.780 1.268 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.130 0.153 0.550 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.284 -1.349 2.394 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.144 0.512 0.943 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.990 -0.993 2.794 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.706 -0.062 2.066 1.00 0.00 C ATOM 0 H PHE A 4 0.599 -1.182 -1.212 1.00 0.00 H new ATOM 0 HA PHE A 4 3.288 -2.289 -0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.759 -1.638 1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.801 -0.272 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.564 0.606 -0.329 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.839 -2.079 2.965 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.700 1.241 0.373 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.425 -1.442 3.674 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.703 0.216 2.375 1.00 0.00 H new ATOM 58 N MET A 5 0.324 -3.507 0.027 1.00 0.00 N ATOM 59 CA MET A 5 -0.410 -4.712 0.392 1.00 0.00 C ATOM 60 C MET A 5 -0.796 -5.512 -0.848 1.00 0.00 C ATOM 61 O MET A 5 -0.104 -6.506 -1.148 1.00 0.00 O ATOM 62 CB MET A 5 -1.662 -4.342 1.187 1.00 0.00 C ATOM 63 CG MET A 5 -2.472 -3.217 0.559 1.00 0.00 C ATOM 64 SD MET A 5 -4.247 -3.528 0.602 1.00 0.00 S ATOM 65 CE MET A 5 -4.875 -1.987 -0.063 1.00 0.00 C ATOM 66 OXT MET A 5 -1.788 -5.137 -1.507 1.00 0.00 O ATOM 0 H MET A 5 -0.268 -2.721 -0.241 1.00 0.00 H new ATOM 0 HA MET A 5 0.238 -5.332 1.011 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.295 -5.224 1.283 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.369 -4.048 2.195 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.258 -2.285 1.082 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.156 -3.081 -0.475 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.964 -2.024 -0.100 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.561 -1.161 0.575 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.482 -1.838 -1.069 1.00 0.00 H new TER 76 MET A 5