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+ -144:sc= 0.0254 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 163:sc= -0.141 (180deg=-0.616) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.522 -5.933 0.704 1.00 1.00 N ATOM 2 CA TYR A 1 -4.159 -4.860 -0.112 1.00 1.00 C ATOM 3 C TYR A 1 -3.223 -4.432 -1.246 1.00 1.00 C ATOM 4 O TYR A 1 -2.114 -4.914 -1.363 1.00 1.00 O ATOM 5 CB TYR A 1 -4.387 -3.703 0.862 1.00 1.00 C ATOM 6 CG TYR A 1 -5.684 -3.009 0.524 1.00 1.00 C ATOM 7 CD1 TYR A 1 -6.881 -3.736 0.502 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.691 -1.640 0.231 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.084 -3.094 0.189 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.895 -0.998 -0.082 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.092 -1.725 -0.103 1.00 1.00 C ATOM 12 OH TYR A 1 -9.278 -1.093 -0.413 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.248 -6.609 1.017 1.00 1.00 H new ATOM 0 H2 TYR A 1 -2.811 -6.430 0.130 1.00 1.00 H new ATOM 0 H3 TYR A 1 -3.062 -5.510 1.535 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.088 -5.191 -0.576 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -4.418 -4.076 1.886 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.559 -2.997 0.805 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -6.875 -4.792 0.727 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -4.768 -1.079 0.246 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.007 -3.655 0.173 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.901 0.058 -0.307 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.107 -0.144 -0.588 1.00 1.00 H new ATOM 22 N GLY A 2 -3.662 -3.532 -2.084 1.00 1.00 N ATOM 23 CA GLY A 2 -2.798 -3.078 -3.209 1.00 1.00 C ATOM 24 C GLY A 2 -2.733 -1.550 -3.222 1.00 1.00 C ATOM 25 O GLY A 2 -2.323 -0.946 -4.194 1.00 1.00 O ATOM 0 H GLY A 2 -4.581 -3.092 -2.037 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.796 -3.494 -3.102 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.195 -3.443 -4.156 1.00 1.00 H new ATOM 29 N GLY A 3 -3.133 -0.919 -2.153 1.00 1.00 N ATOM 30 CA GLY A 3 -3.093 0.570 -2.108 1.00 1.00 C ATOM 31 C GLY A 3 -1.748 1.030 -1.541 1.00 1.00 C ATOM 32 O GLY A 3 -1.258 2.093 -1.865 1.00 1.00 O ATOM 0 H GLY A 3 -3.486 -1.370 -1.309 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.236 0.978 -3.108 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.908 0.947 -1.490 1.00 1.00 H new ATOM 36 N PHE A 4 -1.148 0.237 -0.697 1.00 1.00 N ATOM 37 CA PHE A 4 0.163 0.628 -0.110 1.00 1.00 C ATOM 38 C PHE A 4 1.179 -0.504 -0.283 1.00 1.00 C ATOM 39 O PHE A 4 2.319 -0.280 -0.638 1.00 1.00 O ATOM 40 CB PHE A 4 -0.120 0.874 1.374 1.00 1.00 C ATOM 41 CG PHE A 4 -0.987 -0.237 1.916 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.378 -0.174 1.767 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.401 -1.329 2.567 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.183 -1.203 2.269 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.206 -2.358 3.069 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.597 -2.295 2.920 1.00 1.00 C ATOM 0 H PHE A 4 -1.510 -0.665 -0.389 1.00 1.00 H new ATOM 0 HA PHE A 4 0.584 1.509 -0.594 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.816 0.922 1.930 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.618 1.835 1.505 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.830 0.669 1.265 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.672 -1.377 2.682 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.256 -1.155 2.154 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.754 -3.201 3.571 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.218 -3.089 3.307 1.00 1.00 H new ATOM 56 N MET A 5 0.775 -1.720 -0.034 1.00 1.00 N ATOM 57 CA MET A 5 1.718 -2.864 -0.184 1.00 1.00 C ATOM 58 C MET A 5 2.335 -2.862 -1.585 1.00 1.00 C ATOM 59 O MET A 5 3.461 -2.409 -1.715 1.00 1.00 O ATOM 60 CB MET A 5 0.860 -4.114 0.022 1.00 1.00 C ATOM 61 CG MET A 5 0.631 -4.333 1.519 1.00 1.00 C ATOM 62 SD MET A 5 1.710 -5.663 2.106 1.00 1.00 S ATOM 63 CE MET A 5 3.026 -4.610 2.766 1.00 1.00 C ATOM 64 OXT MET A 5 1.671 -3.312 -2.505 1.00 1.00 O ATOM 0 H MET A 5 -0.167 -1.970 0.267 1.00 1.00 H new ATOM 0 HA MET A 5 2.544 -2.814 0.526 1.00 1.00 H new ATOM 0 HB2 MET A 5 -0.095 -4.001 -0.490 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.354 -4.983 -0.412 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.837 -3.414 2.068 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.412 -4.588 1.705 1.00 1.00 H new ATOM 0 HE1 MET A 5 3.653 -5.192 3.442 1.00 1.00 H new ATOM 0 HE2 MET A 5 3.633 -4.229 1.945 1.00 1.00 H new ATOM 0 HE3 MET A 5 2.585 -3.774 3.309 1.00 1.00 H new TER 74 MET A 5