Getting the Right Output Means no Artefacts in Calculating Stuff 49 1ALA BB 1 9.886 6.097 -0.532 2LEU BB 2 9.750 6.114 -0.814 2LEU SC1 3 9.788 6.444 -0.913 3GLN BB 4 9.749 5.837 -0.888 3GLN SC1 5 9.990 5.563 -1.066 3GLN SCD 6 9.982 5.562 -1.054 3GLN SCD 7 9.997 5.564 -1.078 4ALA BB 8 9.628 5.737 -0.625 5PHE BB 9 9.377 5.914 -0.696 5PHE SC1 10 9.463 6.174 -0.529 5PHE SC2 11 9.378 6.223 -0.318 5PHE SC3 12 9.579 6.282 -0.300 6ALA BB 13 9.334 5.836 -0.989 7ILE BB 14 9.290 5.542 -0.882 7ILE SC1 15 9.550 5.357 -0.917 8ALA BB 16 9.098 5.596 -0.650 9LEU BB 17 8.901 5.713 -0.866 9LEU SC1 18 8.909 6.056 -0.818 10SER BB 19 8.889 5.494 -1.051 10SER SC1 20 9.099 5.444 -1.177 10SER SCD 21 9.089 5.439 -1.168 10SER SCD 22 9.109 5.449 -1.186 11SER BB 23 8.804 5.299 -0.857 11SER SC1 24 8.970 5.241 -0.679 11SER SCD 25 8.978 5.230 -0.678 11SER SCD 26 8.962 5.252 -0.680 12PHE BB 27 8.568 5.441 -0.775 12PHE SC1 28 8.685 5.617 -0.533 12PHE SC2 29 8.648 5.564 -0.310 12PHE SC3 30 8.846 5.632 -0.308 13ASP BB 31 8.451 5.456 -1.037 13ASP SC1 32 8.403 5.626 -1.282 13ASP SCD 33 8.404 5.616 -1.278 14SER BB 34 8.449 5.173 -1.082 14SER SC1 35 8.672 5.063 -1.104 14SER SCD 36 8.675 5.071 -1.115 14SER SCD 37 8.669 5.055 -1.092 15LYS BB 38 8.293 5.109 -0.850 15LYS SC1 39 8.342 5.036 -0.549 15LYS SC2 40 8.237 4.952 -0.261 15LYS SCD 41 8.232 4.961 -0.258 16LEU BB 42 8.069 5.276 -0.918 16LEU SC1 43 8.082 5.567 -0.731 17ALA BB 44 8.040 5.168 -1.203 18CYS BB 45 7.985 4.888 -1.069 18CYS SC1 46 8.118 4.644 -1.037 19GLU BB 47 7.809 4.986 -0.918 19GLU SC1 48 7.712 5.096 -0.514 19GLU SCD 49 7.709 5.085 -0.514 9.00000 9.00000 9.00000