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+ -123:sc= 0.0848 (180deg=-0.00728) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -135:sc= -1.29 (180deg=-1.59) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.479 4.163 2.374 1.00 0.00 N ATOM 2 CA TYR A 1 0.677 3.703 1.210 1.00 0.00 C ATOM 3 C TYR A 1 1.531 3.623 -0.051 1.00 0.00 C ATOM 4 O TYR A 1 2.712 3.968 -0.037 1.00 0.00 O ATOM 5 CB TYR A 1 -0.483 4.679 1.000 1.00 0.00 C ATOM 6 CG TYR A 1 -1.604 4.119 0.154 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.422 3.104 0.632 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.838 4.604 -1.126 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.445 2.588 -0.143 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.858 4.094 -1.907 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.659 3.087 -1.411 1.00 0.00 C ATOM 12 OH TYR A 1 -4.675 2.577 -2.185 1.00 0.00 O ATOM 0 H1 TYR A 1 1.423 3.456 3.135 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.471 4.284 2.086 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.105 5.071 2.717 1.00 0.00 H new ATOM 0 HA TYR A 1 0.295 2.702 1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.883 4.968 1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.103 5.585 0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.257 2.711 1.624 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.213 5.393 -1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.073 1.798 0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.027 4.482 -2.901 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.691 3.038 -3.049 1.00 0.00 H new ATOM 24 N GLY A 2 0.922 3.166 -1.140 1.00 0.00 N ATOM 25 CA GLY A 2 1.633 3.048 -2.397 1.00 0.00 C ATOM 26 C GLY A 2 1.191 1.842 -3.202 1.00 0.00 C ATOM 27 O GLY A 2 1.396 1.787 -4.414 1.00 0.00 O ATOM 0 H GLY A 2 -0.055 2.875 -1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.476 3.952 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.703 2.978 -2.201 1.00 0.00 H new ATOM 31 N GLY A 3 0.581 0.872 -2.527 1.00 0.00 N ATOM 32 CA GLY A 3 0.116 -0.325 -3.204 1.00 0.00 C ATOM 33 C GLY A 3 0.962 -1.539 -2.880 1.00 0.00 C ATOM 34 O GLY A 3 1.279 -2.337 -3.762 1.00 0.00 O ATOM 0 H GLY A 3 0.401 0.894 -1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.918 -0.520 -2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.125 -0.156 -4.281 1.00 0.00 H new ATOM 38 N PHE A 4 1.326 -1.681 -1.610 1.00 0.00 N ATOM 39 CA PHE A 4 2.138 -2.809 -1.170 1.00 0.00 C ATOM 40 C PHE A 4 1.256 -3.970 -0.725 1.00 0.00 C ATOM 41 O PHE A 4 1.554 -5.132 -1.003 1.00 0.00 O ATOM 42 CB PHE A 4 3.062 -2.390 -0.026 1.00 0.00 C ATOM 43 CG PHE A 4 2.382 -1.567 1.031 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.671 -2.177 2.052 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.456 -0.184 1.003 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.046 -1.422 3.026 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.833 0.576 1.974 1.00 0.00 C ATOM 48 CZ PHE A 4 1.127 -0.043 2.987 1.00 0.00 C ATOM 0 H PHE A 4 1.072 -1.029 -0.868 1.00 0.00 H new ATOM 0 HA PHE A 4 2.745 -3.136 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.481 -3.284 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.897 -1.821 -0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.605 -3.254 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.007 0.305 0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.495 -1.909 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.898 1.654 1.941 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.639 0.549 3.747 1.00 0.00 H new ATOM 58 N MET A 5 0.171 -3.645 -0.033 1.00 0.00 N ATOM 59 CA MET A 5 -0.757 -4.660 0.451 1.00 0.00 C ATOM 60 C MET A 5 -1.785 -5.019 -0.618 1.00 0.00 C ATOM 61 O MET A 5 -1.910 -4.252 -1.596 1.00 0.00 O ATOM 62 CB MET A 5 -1.468 -4.183 1.725 1.00 0.00 C ATOM 63 CG MET A 5 -1.851 -2.708 1.720 1.00 0.00 C ATOM 64 SD MET A 5 -2.872 -2.246 0.307 1.00 0.00 S ATOM 65 CE MET A 5 -3.046 -0.485 0.577 1.00 0.00 C ATOM 66 OXT MET A 5 -2.454 -6.063 -0.469 1.00 0.00 O ATOM 0 H MET A 5 -0.088 -2.688 0.206 1.00 0.00 H new ATOM 0 HA MET A 5 -0.178 -5.553 0.685 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.369 -4.779 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.821 -4.374 2.581 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.388 -2.475 2.640 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.944 -2.103 1.718 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.086 -0.195 0.425 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.747 -0.242 1.597 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.412 0.055 -0.126 1.00 0.00 H new TER 76 MET A 5