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= 0.145 (180deg=0.00346) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 168:sc= 0 (180deg=-0.261) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.024 3.699 2.614 1.00 0.00 N ATOM 2 CA TYR A 1 0.375 3.329 1.328 1.00 0.00 C ATOM 3 C TYR A 1 1.375 3.352 0.176 1.00 0.00 C ATOM 4 O TYR A 1 2.541 3.703 0.359 1.00 0.00 O ATOM 5 CB TYR A 1 -0.762 4.315 1.056 1.00 0.00 C ATOM 6 CG TYR A 1 -1.775 3.814 0.050 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.644 2.778 0.365 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.855 4.377 -1.217 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.567 2.317 -0.555 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.774 3.923 -2.142 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.627 2.893 -1.807 1.00 0.00 C ATOM 12 OH TYR A 1 -4.544 2.437 -2.726 1.00 0.00 O ATOM 0 H1 TYR A 1 0.296 3.971 3.305 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.560 2.886 2.979 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.670 4.499 2.459 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.014 2.314 1.404 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.273 4.535 1.994 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.339 5.253 0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.598 2.325 1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.187 5.183 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.237 1.511 -0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.824 4.372 -3.123 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.457 2.949 -3.557 1.00 0.00 H new ATOM 24 N GLY A 2 0.909 2.979 -1.010 1.00 0.00 N ATOM 25 CA GLY A 2 1.765 2.963 -2.178 1.00 0.00 C ATOM 26 C GLY A 2 1.435 1.825 -3.126 1.00 0.00 C ATOM 27 O GLY A 2 1.787 1.871 -4.305 1.00 0.00 O ATOM 0 H GLY A 2 -0.053 2.686 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.670 3.911 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.804 2.878 -1.861 1.00 0.00 H new ATOM 31 N GLY A 3 0.756 0.804 -2.612 1.00 0.00 N ATOM 32 CA GLY A 3 0.390 -0.332 -3.436 1.00 0.00 C ATOM 33 C GLY A 3 1.121 -1.598 -3.040 1.00 0.00 C ATOM 34 O GLY A 3 1.345 -2.480 -3.868 1.00 0.00 O ATOM 0 H GLY A 3 0.453 0.744 -1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.685 -0.499 -3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.606 -0.104 -4.480 1.00 0.00 H new ATOM 38 N PHE A 4 1.489 -1.690 -1.767 1.00 0.00 N ATOM 39 CA PHE A 4 2.196 -2.860 -1.259 1.00 0.00 C ATOM 40 C PHE A 4 1.210 -3.927 -0.802 1.00 0.00 C ATOM 41 O PHE A 4 1.439 -5.122 -0.986 1.00 0.00 O ATOM 42 CB PHE A 4 3.114 -2.472 -0.098 1.00 0.00 C ATOM 43 CG PHE A 4 2.497 -1.499 0.866 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.562 -1.922 1.796 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.855 -0.161 0.841 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.996 -1.028 2.684 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.292 0.737 1.725 1.00 0.00 C ATOM 48 CZ PHE A 4 1.360 0.304 2.649 1.00 0.00 C ATOM 0 H PHE A 4 1.310 -0.969 -1.068 1.00 0.00 H new ATOM 0 HA PHE A 4 2.803 -3.265 -2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.400 -3.374 0.444 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.030 -2.039 -0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.272 -2.962 1.827 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.583 0.183 0.121 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.269 -1.370 3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.580 1.778 1.695 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.918 1.005 3.342 1.00 0.00 H new ATOM 58 N MET A 5 0.111 -3.482 -0.205 1.00 0.00 N ATOM 59 CA MET A 5 -0.918 -4.394 0.283 1.00 0.00 C ATOM 60 C MET A 5 -1.911 -4.736 -0.824 1.00 0.00 C ATOM 61 O MET A 5 -2.960 -4.064 -0.907 1.00 0.00 O ATOM 62 CB MET A 5 -1.654 -3.778 1.476 1.00 0.00 C ATOM 63 CG MET A 5 -2.068 -2.332 1.258 1.00 0.00 C ATOM 64 SD MET A 5 -3.328 -1.787 2.427 1.00 0.00 S ATOM 65 CE MET A 5 -2.553 -0.318 3.100 1.00 0.00 C ATOM 66 OXT MET A 5 -1.629 -5.674 -1.599 1.00 0.00 O ATOM 0 H MET A 5 -0.091 -2.495 -0.047 1.00 0.00 H new ATOM 0 HA MET A 5 -0.430 -5.314 0.605 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.542 -4.373 1.690 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.013 -3.834 2.356 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.192 -1.690 1.348 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.446 -2.215 0.242 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.285 0.249 3.674 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.727 -0.608 3.750 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.174 0.299 2.285 1.00 0.00 H new TER 76 MET A 5