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+ 162:sc= 0.167 (180deg=-0.0135) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -116:sc= -0.196 (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.843 3.603 2.640 1.00 0.00 N ATOM 2 CA TYR A 1 0.237 3.278 1.320 1.00 0.00 C ATOM 3 C TYR A 1 1.289 3.281 0.214 1.00 0.00 C ATOM 4 O TYR A 1 2.461 3.568 0.459 1.00 0.00 O ATOM 5 CB TYR A 1 -0.849 4.312 1.016 1.00 0.00 C ATOM 6 CG TYR A 1 -1.812 3.884 -0.066 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.692 2.828 0.136 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.837 4.534 -1.293 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.572 2.434 -0.856 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.712 4.146 -2.289 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.578 3.096 -2.065 1.00 0.00 C ATOM 12 OH TYR A 1 -4.451 2.706 -3.055 1.00 0.00 O ATOM 0 H1 TYR A 1 0.096 3.892 3.303 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.332 2.764 3.014 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.525 4.380 2.527 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.194 2.278 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.409 4.516 1.928 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.374 5.247 0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.689 2.307 1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.161 5.357 -1.472 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.251 1.612 -0.684 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.718 4.662 -3.238 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.328 3.276 -3.843 1.00 0.00 H new ATOM 24 N GLY A 2 0.860 2.961 -1.001 1.00 0.00 N ATOM 25 CA GLY A 2 1.769 2.932 -2.129 1.00 0.00 C ATOM 26 C GLY A 2 1.464 1.802 -3.093 1.00 0.00 C ATOM 27 O GLY A 2 1.862 1.847 -4.257 1.00 0.00 O ATOM 0 H GLY A 2 -0.106 2.720 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.714 3.882 -2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.791 2.828 -1.765 1.00 0.00 H new ATOM 31 N GLY A 3 0.754 0.787 -2.610 1.00 0.00 N ATOM 32 CA GLY A 3 0.407 -0.343 -3.451 1.00 0.00 C ATOM 33 C GLY A 3 1.149 -1.605 -3.062 1.00 0.00 C ATOM 34 O GLY A 3 1.406 -2.468 -3.902 1.00 0.00 O ATOM 0 H GLY A 3 0.413 0.727 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.666 -0.522 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.629 -0.100 -4.490 1.00 0.00 H new ATOM 38 N PHE A 4 1.491 -1.712 -1.784 1.00 0.00 N ATOM 39 CA PHE A 4 2.205 -2.878 -1.279 1.00 0.00 C ATOM 40 C PHE A 4 1.225 -3.954 -0.831 1.00 0.00 C ATOM 41 O PHE A 4 1.462 -5.147 -1.020 1.00 0.00 O ATOM 42 CB PHE A 4 3.111 -2.487 -0.110 1.00 0.00 C ATOM 43 CG PHE A 4 2.465 -1.550 0.868 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.529 -2.014 1.779 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.794 -0.204 0.877 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.933 -1.153 2.680 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.201 0.662 1.777 1.00 0.00 C ATOM 48 CZ PHE A 4 1.269 0.187 2.680 1.00 0.00 C ATOM 0 H PHE A 4 1.285 -1.005 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 4 2.820 -3.274 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.420 -3.390 0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.015 -2.021 -0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.263 -3.061 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.522 0.173 0.173 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.205 -1.527 3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.466 1.709 1.774 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.804 0.862 3.384 1.00 0.00 H new ATOM 58 N MET A 5 0.122 -3.519 -0.236 1.00 0.00 N ATOM 59 CA MET A 5 -0.905 -4.436 0.244 1.00 0.00 C ATOM 60 C MET A 5 -2.046 -4.548 -0.761 1.00 0.00 C ATOM 61 O MET A 5 -2.669 -5.629 -0.830 1.00 0.00 O ATOM 62 CB MET A 5 -1.442 -3.969 1.597 1.00 0.00 C ATOM 63 CG MET A 5 -2.124 -2.611 1.546 1.00 0.00 C ATOM 64 SD MET A 5 -2.634 -2.027 3.173 1.00 0.00 S ATOM 65 CE MET A 5 -2.302 -0.273 3.026 1.00 0.00 C ATOM 66 OXT MET A 5 -2.310 -3.553 -1.468 1.00 0.00 O ATOM 0 H MET A 5 -0.085 -2.534 -0.074 1.00 0.00 H new ATOM 0 HA MET A 5 -0.453 -5.421 0.362 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.150 -4.708 1.972 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.619 -3.926 2.310 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.445 -1.884 1.100 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.997 -2.672 0.896 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.524 0.011 3.735 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.969 -0.049 2.013 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.211 0.289 3.241 1.00 0.00 H new TER 76 MET A 5