Getting the Right Output Means no Artefacts in Calculating Stuff 47 1LYSH N 1 3.777 3.234 3.425 1LYSH H1 2 3.729 3.159 3.380 1LYSH H2 3 3.863 3.253 3.378 1LYSH H3 4 3.795 3.210 3.521 1LYSH CA 5 3.692 3.354 3.421 1LYSH CB 6 3.561 3.331 3.499 1LYSH CG 7 3.456 3.440 3.464 1LYSH CD 8 3.330 3.411 3.550 1LYSH CE 9 3.351 3.465 3.691 1LYSH NZ 10 3.432 3.375 3.776 1LYSH HZ1 11 3.443 3.415 3.867 1LYSH HZ2 12 3.387 3.286 3.784 1LYSH HZ3 13 3.523 3.363 3.735 1LYSH C 14 3.759 3.472 3.488 1LYSH O 15 3.854 3.456 3.570 2GLU N 16 3.710 3.590 3.457 2GLU H 17 3.633 3.596 3.393 2GLU CA 18 3.766 3.713 3.515 2GLU CB 19 3.704 3.834 3.448 2GLU CG 20 3.757 3.972 3.483 2GLU CD 21 3.708 4.079 3.389 2GLU OE1 22 3.589 4.096 3.367 2GLU OE2 23 3.800 4.144 3.339 2GLU C 24 3.737 3.719 3.663 2GLU O 25 3.620 3.704 3.698 3THR N 26 3.841 3.739 3.744 3THR H 27 3.932 3.746 3.703 3THR CA 28 3.827 3.750 3.889 3THR CB 29 3.966 3.747 3.965 3THR OG1 30 4.038 3.869 3.922 3THR HG1 31 4.127 3.872 3.967 3THR CG2 32 4.055 3.625 3.944 3THR C 33 3.760 3.884 3.920 3THR O 34 3.760 3.975 3.836 4ALA N 35 3.712 3.901 4.041 4ALA H 36 3.720 3.826 4.106 4ALA CA 37 3.645 4.025 4.087 4ALA CB 38 3.582 4.005 4.222 4ALA C 39 3.742 4.143 4.090 4ALA O 40 3.707 4.260 4.063 5ALA N 41 3.862 4.108 4.125 5ALA H 42 3.878 4.012 4.148 5ALA CA 43 3.977 4.199 4.135 5ALA CB 44 4.094 4.124 4.196 5ALA C 45 4.010 4.245 3.994 5ALA O1 46 3.932 4.196 3.893 5ALA O2 47 4.115 4.331 3.980 7.50000 7.50000 7.50000