Getting the Right Output Means no Artefacts in Calculating Stuff 71 1LYS BB 1 3.516 1.381 3.160 1LYS SC1 2 3.812 1.314 3.242 1LYS SC2 3 3.915 1.187 2.985 2MET BB 4 3.198 1.340 3.201 2MET SC1 5 3.144 1.426 3.604 3LYS BB 6 3.097 1.422 2.914 3LYS SC1 7 3.049 1.721 2.996 3LYS SC2 8 2.844 1.690 3.228 4ALA BB 9 3.280 1.209 2.759 5VAL BB 10 3.095 0.976 2.899 5VAL SC1 11 3.209 0.903 3.126 6MET BB 12 2.808 1.065 2.802 6MET SC1 13 2.686 1.332 3.097 7ILE BB 14 2.844 1.032 2.494 7ILE SC1 15 2.913 1.291 2.383 8GLY BB 16 2.908 0.731 2.506 9ALA BB 17 2.649 0.658 2.669 10CYS BB 18 2.474 0.748 2.399 10CYS SC1 19 2.361 0.997 2.356 11PHE BB 20 2.595 0.559 2.177 11PHE SC1 21 2.883 0.714 2.122 11PHE SC2 22 3.036 0.548 2.207 11PHE SC3 23 3.150 0.740 2.199 12LEU BB 24 2.513 0.285 2.308 12LEU SC1 25 2.786 0.242 2.519 13ILE BB 26 2.207 0.329 2.297 13ILE SC1 27 2.120 0.429 2.554 14ASP BB 28 2.196 0.354 1.984 14ASP SC1 29 2.273 0.551 1.792 15PHE BB 30 2.300 0.065 1.909 15PHE SC1 31 2.618 0.077 1.992 15PHE SC2 32 2.594 -0.077 2.177 15PHE SC3 33 2.793 0.020 2.201 16MET BB 34 2.066 -0.103 2.047 16MET SC1 35 2.194 -0.126 2.443 17PHE BB 36 1.817 -0.004 1.877 17PHE SC1 37 1.787 0.303 1.996 17PHE SC2 38 1.865 0.418 1.799 17PHE SC3 39 1.875 0.566 1.967 18PHE BB 40 1.914 -0.111 1.597 18PHE SC1 41 2.161 0.097 1.531 18PHE SC2 42 2.338 -0.065 1.549 18PHE SC3 43 2.436 0.135 1.556 19GLU BB 44 1.921 -0.418 1.671 19GLU SC1 45 2.208 -0.484 1.955 20SER BB 46 1.615 -0.457 1.734 20SER SC1 47 1.566 -0.295 1.916 21THR BB 48 1.511 -0.386 1.449 21THR SC1 49 1.546 -0.122 1.446 22GLY BB 50 1.659 -0.610 1.296 23SER BB 51 1.520 -0.840 1.441 23SER SC1 52 1.565 -0.817 1.683 24GLN BB 53 1.227 -0.771 1.347 24GLN SC1 54 0.998 -0.492 1.519 25GLU BB 55 1.271 -0.804 1.034 25GLU SC1 56 1.533 -0.521 0.898 26GLN BB 57 1.348 -1.111 1.030 26GLN SC1 58 1.705 -1.255 1.129 27LYS BB 59 1.078 -1.223 1.141 27LYS SC1 60 1.144 -1.261 1.449 27LYS SC2 61 1.164 -1.563 1.460 28SER BB 62 0.901 -1.118 0.905 28SER SC1 63 0.916 -0.865 0.903 29GLY BB 64 1.043 -1.272 0.678 30VAL BB 65 0.976 -1.546 0.785 30VAL SC1 66 1.149 -1.632 0.964 31TRP BB 67 0.659 -1.476 0.770 31TRP SC1 68 0.638 -1.353 1.074 31TRP SC2 69 0.703 -1.438 1.257 31TRP SC3 70 0.611 -1.097 1.231 31TRP SC4 71 0.688 -1.175 1.426 10.00000 10.00000 10.00000