1 40 Alanine 20-mer (Hoch-Stern Force Field) 2 1 CA 0.000000 0.000000 1.500000 1 2 3 3 2 CB -0.697507 -1.273116 2.014063 2 1 4 3 CA 3.627787 -0.968206 1.721317 1 1 4 5 5 4 CB 4.290656 -2.021100 0.813783 2 3 6 5 CA 4.665851 2.249223 0.072738 1 3 6 7 7 6 CB 4.136041 2.721752 -1.293870 2 5 8 7 CA 2.553594 4.243707 2.461806 1 5 8 9 9 8 CB 1.047302 4.006505 2.677258 2 7 10 9 CA 4.056137 2.450488 5.406966 1 7 10 11 11 10 CB 4.060261 0.918801 5.566708 2 9 12 11 CA 7.532788 3.112689 4.133534 1 9 12 13 13 12 CB 8.021921 2.711943 2.729343 2 11 14 13 CA 6.752286 6.763628 3.676689 1 11 14 15 15 14 CB 5.573188 7.289372 2.837095 2 13 16 15 CA 5.382905 6.986646 7.172730 1 13 16 17 17 16 CB 4.261620 6.079979 7.713356 2 15 18 17 CA 8.462291 5.336332 8.565959 1 15 18 19 19 18 CB 8.990426 3.969265 8.092881 2 17 20 19 CA 10.682980 7.723499 6.690534 1 17 20 21 21 20 CB 10.616598 7.938652 5.167083 2 19 22 21 CA 8.734311 10.670248 7.981503 1 19 22 23 23 22 CB 7.211959 10.830966 7.813535 2 21 24 23 CA 9.001001 9.397435 11.510818 1 21 24 25 25 24 CB 8.546920 7.993646 11.952164 2 23 26 25 CA 12.716195 8.938036 11.145407 1 23 26 27 27 26 CB 13.370483 8.097755 10.033007 2 25 28 27 CA 13.093928 12.433525 9.808949 1 25 28 29 29 28 CB 12.319293 12.974391 8.592806 2 27 30 29 CA 11.109127 13.828724 12.683184 1 27 30 31 31 30 CB 9.691079 13.356673 13.054544 2 29 32 31 CA 13.230529 11.952446 15.158356 1 29 32 33 33 32 CB 13.450763 10.428839 15.116903 2 31 34 33 CA 16.378354 13.240958 13.552685 1 31 34 35 35 34 CB 16.708923 13.072433 12.058053 2 33 36 35 CA 15.085990 16.771161 13.673936 1 33 36 37 37 36 CB 13.742375 17.213264 13.064965 2 35 38 37 CA 14.211989 16.407154 17.314110 1 35 38 39 39 38 CB 13.302799 15.295484 17.870134 2 37 40 39 CA 17.642047 15.068587 18.082345 1 37 40 41 40 CB 18.265683 13.851868 17.373632 2 39 42