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+ -117:sc= 0.105 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -160:sc= -0.126 (180deg=-0.441) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.990 -5.205 0.781 1.00 1.00 N ATOM 2 CA TYR A 1 -5.246 -4.470 -0.492 1.00 1.00 C ATOM 3 C TYR A 1 -3.922 -4.101 -1.163 1.00 1.00 C ATOM 4 O TYR A 1 -2.856 -4.335 -0.628 1.00 1.00 O ATOM 5 CB TYR A 1 -6.007 -3.211 -0.075 1.00 1.00 C ATOM 6 CG TYR A 1 -6.527 -2.505 -1.304 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.209 -3.225 -2.292 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.328 -1.126 -1.456 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.691 -2.569 -3.431 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.810 -0.471 -2.595 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.493 -1.192 -3.582 1.00 1.00 C ATOM 12 OH TYR A 1 -7.968 -0.545 -4.705 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.378 -6.167 0.710 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.965 -5.257 0.952 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.448 -4.704 1.569 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.809 -5.067 -1.209 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.835 -3.475 0.583 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.351 -2.547 0.488 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.363 -4.288 -2.175 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.803 -0.569 -0.694 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.216 -3.126 -4.193 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.655 0.591 -2.713 1.00 1.00 H new ATOM 0 HH TYR A 1 -7.747 0.408 -4.651 1.00 1.00 H new ATOM 22 N GLY A 2 -3.981 -3.524 -2.332 1.00 1.00 N ATOM 23 CA GLY A 2 -2.727 -3.140 -3.037 1.00 1.00 C ATOM 24 C GLY A 2 -2.639 -1.617 -3.132 1.00 1.00 C ATOM 25 O GLY A 2 -2.162 -1.071 -4.108 1.00 1.00 O ATOM 0 H GLY A 2 -4.844 -3.302 -2.829 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.862 -3.532 -2.502 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.710 -3.578 -4.035 1.00 1.00 H new ATOM 29 N GLY A 3 -3.096 -0.924 -2.125 1.00 1.00 N ATOM 30 CA GLY A 3 -3.038 0.564 -2.159 1.00 1.00 C ATOM 31 C GLY A 3 -1.767 1.043 -1.455 1.00 1.00 C ATOM 32 O GLY A 3 -1.368 2.184 -1.582 1.00 1.00 O ATOM 0 H GLY A 3 -3.507 -1.324 -1.281 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.049 0.915 -3.191 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.917 0.984 -1.670 1.00 1.00 H new ATOM 36 N PHE A 4 -1.129 0.180 -0.712 1.00 1.00 N ATOM 37 CA PHE A 4 0.114 0.584 -0.001 1.00 1.00 C ATOM 38 C PHE A 4 1.290 -0.285 -0.454 1.00 1.00 C ATOM 39 O PHE A 4 2.377 0.201 -0.698 1.00 1.00 O ATOM 40 CB PHE A 4 -0.183 0.355 1.482 1.00 1.00 C ATOM 41 CG PHE A 4 -0.792 -1.015 1.671 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.177 -1.188 1.559 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.030 -2.111 1.964 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.740 -2.458 1.738 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.534 -3.380 2.143 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.918 -3.553 2.031 1.00 1.00 C ATOM 0 H PHE A 4 -1.416 -0.788 -0.567 1.00 1.00 H new ATOM 0 HA PHE A 4 0.388 1.619 -0.206 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.734 0.440 2.064 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.866 1.121 1.849 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.811 -0.343 1.335 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.098 -1.977 2.052 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.808 -2.593 1.650 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.099 -4.225 2.368 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.353 -4.532 2.171 1.00 1.00 H new ATOM 56 N MET A 5 1.081 -1.568 -0.567 1.00 1.00 N ATOM 57 CA MET A 5 2.184 -2.470 -1.001 1.00 1.00 C ATOM 58 C MET A 5 2.615 -2.134 -2.431 1.00 1.00 C ATOM 59 O MET A 5 3.153 -3.011 -3.088 1.00 1.00 O ATOM 60 CB MET A 5 1.591 -3.877 -0.933 1.00 1.00 C ATOM 61 CG MET A 5 0.329 -3.942 -1.796 1.00 1.00 C ATOM 62 SD MET A 5 0.723 -4.715 -3.384 1.00 1.00 S ATOM 63 CE MET A 5 -0.542 -6.008 -3.325 1.00 1.00 C ATOM 64 OXT MET A 5 2.400 -1.006 -2.844 1.00 1.00 O ATOM 0 H MET A 5 0.192 -2.031 -0.377 1.00 1.00 H new ATOM 0 HA MET A 5 3.071 -2.370 -0.375 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.321 -4.608 -1.282 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.352 -4.133 0.099 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.446 -4.513 -1.284 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.067 -2.939 -1.956 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.273 -6.812 -4.010 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.612 -6.403 -2.311 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.505 -5.589 -3.618 1.00 1.00 H new TER 74 MET A 5