Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 -0.564 2.179 0.822 0.0000 0.0000 0.0000 1LYS SC1 2 -0.431 2.461 0.777 0.0000 0.0000 0.0000 1LYS SC2 3 -0.364 2.444 0.480 0.0000 0.0000 0.0000 1LYS SCD 4 -0.362 2.440 0.470 0.0000 0.0000 0.0000 2MET BB 5 -0.564 1.890 0.966 0.0000 0.0000 0.0000 2MET SC1 6 -0.546 1.987 1.370 0.0000 0.0000 0.0000 3LYS BB 7 -0.735 1.727 0.758 0.0000 0.0000 0.0000 3LYS SC1 8 -1.004 1.780 0.909 0.0000 0.0000 0.0000 3LYS SC2 9 -0.945 1.657 1.189 0.0000 0.0000 0.0000 3LYS SCD 10 -0.953 1.664 1.188 0.0000 0.0000 0.0000 4ALA BB 11 -0.545 1.795 0.508 0.0000 0.0000 0.0000 5VAL BB 12 -0.314 1.614 0.657 0.0000 0.0000 0.0000 5VAL SC1 13 -0.166 1.771 0.808 0.0000 0.0000 0.0000 6MET BB 14 -0.471 1.340 0.690 0.0000 0.0000 0.0000 6MET SC1 15 -0.665 1.385 1.056 0.0000 0.0000 0.0000 7ILE BB 16 -0.516 1.269 0.390 0.0000 0.0000 0.0000 7ILE SC1 17 -0.781 1.360 0.315 0.0000 0.0000 0.0000 8GLY BB 18 -0.217 1.259 0.319 0.0000 0.0000 0.0000 9ALA BB 19 -0.145 1.055 0.546 0.0000 0.0000 0.0000 10CYS BB 20 -0.330 0.831 0.381 0.0000 0.0000 0.0000 10CYS SC1 21 -0.596 0.774 0.432 0.0000 0.0000 0.0000 11PHE BB 22 -0.192 0.827 0.098 0.0000 0.0000 0.0000 11PHE SC1 23 -0.308 1.112 -0.026 0.0000 0.0000 0.0000 11PHE SC2 24 -0.103 1.239 -0.037 0.0000 0.0000 0.0000 11PHE SC3 25 -0.269 1.388 -0.047 0.0000 0.0000 0.0000 12LEU BB 26 0.091 0.727 0.193 0.0000 0.0000 0.0000 12LEU SC1 27 0.231 1.034 0.278 0.0000 0.0000 0.0000 13ILE BB 28 -0.002 0.453 0.302 0.0000 0.0000 0.0000 13ILE SC1 29 -0.042 0.477 0.588 0.0000 0.0000 0.0000 14ASP0 BB 30 -0.112 0.354 0.029 0.0000 0.0000 0.0000 14ASP0 SC1 31 -0.406 0.443 0.094 0.0000 0.0000 0.0000 15PHE BB 32 0.160 0.354 -0.137 0.0000 0.0000 0.0000 15PHE SC1 33 0.221 0.674 -0.174 0.0000 0.0000 0.0000 15PHE SC2 34 0.413 0.673 -0.027 0.0000 0.0000 0.0000 15PHE SC3 35 0.359 0.888 -0.058 0.0000 0.0000 0.0000 16MET BB 36 0.320 0.141 0.041 0.0000 0.0000 0.0000 16MET SC1 37 0.469 0.377 0.351 0.0000 0.0000 0.0000 17PHE BB 38 0.141 -0.116 -0.005 0.0000 0.0000 0.0000 17PHE SC1 39 -0.123 -0.033 0.175 0.0000 0.0000 0.0000 17PHE SC2 40 -0.274 0.005 -0.010 0.0000 0.0000 0.0000 17PHE SC3 41 -0.368 0.102 0.168 0.0000 0.0000 0.0000 18PHE BB 42 0.183 -0.141 -0.316 0.0000 0.0000 0.0000 18PHE SC1 43 0.006 0.115 -0.425 0.0000 0.0000 0.0000 18PHE SC2 44 0.193 0.245 -0.505 0.0000 0.0000 0.0000 18PHE SC3 45 0.020 0.385 -0.494 0.0000 0.0000 0.0000 19GLU BB 46 0.496 -0.185 -0.312 0.0000 0.0000 0.0000 19GLU SC1 47 0.680 0.152 -0.170 0.0000 0.0000 0.0000 19GLU SCD 48 0.686 0.146 -0.163 0.0000 0.0000 0.0000 20SER BB 49 0.502 -0.456 -0.152 0.0000 0.0000 0.0000 20SER SC1 50 0.389 -0.405 0.064 0.0000 0.0000 0.0000 20SER SCD 51 0.376 -0.409 0.069 0.0000 0.0000 0.0000 20SER SCD 52 0.401 -0.401 0.059 0.0000 0.0000 0.0000 21THR BB 53 0.341 -0.624 -0.360 0.0000 0.0000 0.0000 21THR SC1 54 0.095 -0.529 -0.323 0.0000 0.0000 0.0000 21THR SCD 55 0.108 -0.533 -0.325 0.0000 0.0000 0.0000 21THR SCD 56 0.082 -0.525 -0.320 0.0000 0.0000 0.0000 22GLY BB 57 0.536 -0.589 -0.597 0.0000 0.0000 0.0000 23SER BB 58 0.771 -0.727 -0.460 0.0000 0.0000 0.0000 23SER SC1 59 0.822 -0.604 -0.251 0.0000 0.0000 0.0000 23SER SCD 60 0.814 -0.616 -0.254 0.0000 0.0000 0.0000 23SER SCD 61 0.830 -0.593 -0.249 0.0000 0.0000 0.0000 24GLN BB 62 0.635 -1.009 -0.426 0.0000 0.0000 0.0000 24GLN SC1 63 0.379 -1.099 -0.131 0.0000 0.0000 0.0000 24GLN SCD 64 0.388 -1.104 -0.122 0.0000 0.0000 0.0000 24GLN SCD 65 0.371 -1.093 -0.141 0.0000 0.0000 0.0000 25GLU BB 66 0.589 -1.074 -0.733 0.0000 0.0000 0.0000 25GLU SC1 67 0.325 -0.808 -0.896 0.0000 0.0000 0.0000 25GLU SCD 68 0.328 -0.817 -0.902 0.0000 0.0000 0.0000 26GLN BB 69 0.892 -1.079 -0.825 0.0000 0.0000 0.0000 26GLN SC1 70 1.112 -0.754 -0.893 0.0000 0.0000 0.0000 26GLN SCD 71 1.111 -0.749 -0.906 0.0000 0.0000 0.0000 26GLN SCD 72 1.112 -0.759 -0.880 0.0000 0.0000 0.0000 27LYS BB 73 0.986 -1.320 -0.649 0.0000 0.0000 0.0000 27LYS SC1 74 1.115 -1.171 -0.400 0.0000 0.0000 0.0000 27LYS SC2 75 1.408 -1.222 -0.456 0.0000 0.0000 0.0000 27LYS SCD 76 1.400 -1.216 -0.452 0.0000 0.0000 0.0000 28SER BB 77 0.795 -1.530 -0.779 0.0000 0.0000 0.0000 28SER SC1 78 0.556 -1.456 -0.736 0.0000 0.0000 0.0000 28SER SCD 79 0.555 -1.451 -0.749 0.0000 0.0000 0.0000 28SER SCD 80 0.558 -1.462 -0.724 0.0000 0.0000 0.0000 29GLY BB 81 0.903 -1.508 -1.068 0.0000 0.0000 0.0000 30VAL BB 82 1.181 -1.602 -1.000 0.0000 0.0000 0.0000 30VAL SC1 83 1.338 -1.408 -0.916 0.0000 0.0000 0.0000 31TRP BB 84 1.061 -1.881 -0.885 0.0000 0.0000 0.0000 31TRP SC1 85 1.023 -1.776 -0.576 0.0000 0.0000 0.0000 31TRP SC2 86 1.162 -1.679 -0.449 0.0000 0.0000 0.0000 31TRP SC3 87 0.817 -1.690 -0.372 0.0000 0.0000 0.0000 31TRP SC4 88 0.955 -1.576 -0.238 0.0000 0.0000 0.0000 0.00000 0.00000 0.00000