==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 25-JAN-00 1EC5 . COMPND 2 MOLECULE: PROTEIN (FOUR-HELIX BUNDLE MODEL); . SOURCE 2 SYNTHETIC: YES; . AUTHOR S.GEREMIA . 144 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9774.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 89.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 78.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A D > 0 0 104 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -23.7 0.8 27.8 35.4 2 2 A Y H > + 0 0 109 2,-0.2 4,-1.5 1,-0.1 5,-0.0 0.771 360.0 48.6 -83.7 -29.7 3.3 26.5 32.9 3 3 A L H > S+ 0 0 26 2,-0.2 4,-2.8 3,-0.2 -1,-0.1 0.812 108.3 54.2 -76.1 -36.7 0.9 23.6 32.4 4 4 A R H > S+ 0 0 135 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.940 109.7 46.6 -65.6 -41.6 -2.0 26.0 32.1 5 5 A E H X S+ 0 0 20 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.926 112.9 49.3 -63.3 -43.5 -0.1 27.8 29.3 6 6 A L H X S+ 0 0 79 -4,-1.5 4,-1.0 1,-0.2 -1,-0.2 0.933 109.6 53.3 -57.4 -46.2 0.7 24.5 27.6 7 7 A L H X S+ 0 0 23 -4,-2.8 4,-1.1 2,-0.2 3,-0.3 0.854 105.0 55.3 -60.8 -35.2 -3.0 23.6 28.0 8 8 A K H X S+ 0 0 94 -4,-2.0 4,-2.1 1,-0.2 3,-0.2 0.915 107.3 47.2 -65.0 -48.4 -4.1 26.9 26.2 9 9 A L H X S+ 0 0 58 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.693 109.7 53.5 -67.7 -19.1 -2.0 26.2 23.1 10 10 A E H X S+ 0 0 36 -4,-1.0 4,-2.5 -3,-0.3 -1,-0.2 0.755 109.9 49.7 -85.5 -21.9 -3.4 22.6 22.9 11 11 A L H X S+ 0 0 72 -4,-1.1 4,-1.4 -3,-0.2 -2,-0.2 0.846 112.3 47.0 -77.8 -37.4 -6.9 24.1 23.0 12 12 A Q H X S+ 0 0 114 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.952 114.4 47.2 -70.5 -44.6 -6.0 26.6 20.3 13 13 A L H X S+ 0 0 68 -4,-1.7 4,-2.6 1,-0.2 5,-0.4 0.981 107.8 54.8 -62.7 -52.4 -4.4 23.8 18.2 14 14 A I H X S+ 0 0 28 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.847 109.5 49.7 -46.5 -43.3 -7.4 21.4 18.7 15 15 A K H X S+ 0 0 153 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.977 111.5 45.5 -62.4 -56.5 -9.7 24.2 17.3 16 16 A Q H X S+ 0 0 148 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.951 114.3 48.6 -59.1 -49.3 -7.6 24.9 14.2 17 17 A Y H X S+ 0 0 54 -4,-2.6 4,-2.6 2,-0.2 3,-0.2 0.955 108.0 56.7 -51.1 -48.5 -7.2 21.2 13.4 18 18 A R H X S+ 0 0 135 -4,-2.2 4,-0.8 -5,-0.4 -2,-0.2 0.946 109.7 44.6 -53.5 -46.3 -10.9 20.8 13.9 19 19 A E H X S+ 0 0 123 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.790 109.5 55.2 -72.2 -25.7 -11.5 23.4 11.3 20 20 A A H >X>S+ 0 0 29 -4,-2.1 4,-1.3 -3,-0.2 3,-0.7 0.965 101.4 58.1 -69.7 -48.9 -9.0 22.0 8.8 21 21 A L H 3<5S+ 0 0 41 -4,-2.6 4,-0.3 1,-0.3 -1,-0.2 0.732 109.0 44.5 -52.7 -26.2 -10.6 18.5 8.9 22 22 A E H 3<5S+ 0 0 122 -4,-0.8 -1,-0.3 -3,-0.2 -2,-0.2 0.679 120.0 46.8 -86.2 -23.7 -13.9 20.0 7.6 23 23 A Y H <<5S+ 0 0 185 -4,-0.9 -2,-0.2 -3,-0.7 -3,-0.2 0.924 129.3 11.2 -75.9 -85.5 -11.9 22.0 5.2 24 24 A V T <5S- 0 0 60 -4,-1.3 -3,-0.2 2,-0.1 -2,-0.1 0.733 83.0-137.1 -74.8 -30.0 -9.4 19.6 3.6 25 25 A K < + 0 0 169 -5,-0.6 -4,-0.1 -4,-0.3 -3,-0.1 0.977 39.8 159.4 76.5 54.6 -10.6 16.1 4.6 26 26 A L >> - 0 0 73 1,-0.2 4,-1.4 -5,-0.0 3,-0.6 -0.957 40.1-145.1-121.0 123.1 -7.2 14.3 5.5 27 27 A P H 3> S+ 0 0 108 0, 0.0 4,-1.5 0, 0.0 3,-0.4 0.898 99.2 59.5 -48.4 -48.5 -7.1 11.2 7.7 28 28 A V H 3> S+ 0 0 80 2,-0.2 4,-2.6 1,-0.2 3,-0.4 0.881 100.8 53.2 -50.0 -45.7 -3.8 12.3 9.2 29 29 A L H <> S+ 0 0 26 -3,-0.6 4,-3.1 1,-0.3 -1,-0.2 0.904 107.0 53.4 -56.7 -41.1 -5.3 15.6 10.5 30 30 A A H X S+ 0 0 35 -4,-1.4 4,-1.7 -3,-0.4 -1,-0.3 0.841 107.2 53.1 -64.5 -30.0 -7.9 13.4 12.2 31 31 A K H X S+ 0 0 144 -4,-1.5 4,-1.9 -3,-0.4 -2,-0.2 0.928 109.7 46.0 -69.1 -47.6 -5.0 11.4 13.7 32 32 A I H X S+ 0 0 49 -4,-2.6 4,-3.4 2,-0.2 5,-0.3 0.933 107.7 58.2 -64.6 -37.7 -3.4 14.6 15.1 33 33 A L H X S+ 0 0 14 -4,-3.1 4,-2.4 1,-0.2 5,-0.3 0.969 106.3 48.8 -51.3 -63.0 -6.8 15.7 16.4 34 34 A E H X S+ 0 0 134 -4,-1.7 4,-1.8 1,-0.3 -1,-0.2 0.828 113.6 47.2 -39.7 -50.1 -7.0 12.5 18.5 35 35 A D H X S+ 0 0 78 -4,-1.9 4,-1.6 2,-0.2 -1,-0.3 0.971 110.5 50.0 -59.2 -54.2 -3.5 13.1 19.8 36 36 A E H X S+ 0 0 19 -4,-3.4 4,-1.6 1,-0.2 -2,-0.2 0.868 110.1 52.5 -55.5 -40.8 -4.1 16.7 20.7 37 37 A E H X S+ 0 0 85 -4,-2.4 4,-1.7 -5,-0.3 -1,-0.2 0.903 106.2 51.6 -63.1 -41.0 -7.4 15.7 22.6 38 38 A K H X S+ 0 0 75 -4,-1.8 4,-2.1 -5,-0.3 -1,-0.2 0.880 106.8 57.1 -67.0 -30.3 -5.6 13.0 24.7 39 39 A H H X S+ 0 0 47 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.887 108.2 43.2 -69.4 -39.8 -3.0 15.7 25.6 40 40 A I H X S+ 0 0 21 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.787 111.1 57.4 -75.6 -26.1 -5.6 18.1 27.1 41 41 A E H X S+ 0 0 114 -4,-1.7 4,-1.1 -5,-0.2 -2,-0.2 0.936 112.9 40.1 -60.6 -50.1 -7.2 15.1 28.8 42 42 A W H X S+ 0 0 143 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.793 115.3 49.5 -70.9 -37.3 -3.9 14.4 30.5 43 43 A L H X S+ 0 0 21 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.856 108.6 55.3 -71.8 -34.6 -3.0 18.0 31.3 44 44 A E H < S+ 0 0 91 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.837 106.7 50.3 -65.8 -32.2 -6.5 18.5 32.7 45 45 A T H >< S+ 0 0 117 -4,-1.1 3,-1.5 3,-0.2 -1,-0.2 0.917 106.9 53.2 -70.3 -47.0 -5.9 15.6 35.1 46 46 A I H 3< S+ 0 0 104 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.832 110.6 50.9 -56.1 -34.0 -2.6 17.1 36.2 47 47 A L T 3< 0 0 54 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.403 360.0 360.0 -85.7 -6.0 -4.5 20.3 37.0 48 48 A G < 0 0 104 -3,-1.5 -3,-0.2 -4,-0.2 -2,-0.1 0.717 360.0 360.0 95.5 360.0 -7.3 18.8 39.1 49 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 50 1 B D > 0 0 126 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -21.9 10.3 48.6 16.8 51 2 B Y H > + 0 0 76 1,-0.2 4,-2.7 2,-0.2 67,-0.1 0.878 360.0 44.6 -62.7 -39.2 9.8 48.8 20.6 52 3 B L H > S+ 0 0 10 2,-0.2 4,-3.9 3,-0.2 -1,-0.2 0.914 108.8 56.3 -69.9 -42.9 8.4 45.2 20.4 53 4 B R H > S+ 0 0 120 2,-0.2 4,-3.4 1,-0.2 5,-0.3 0.981 110.5 44.9 -49.9 -57.2 11.2 44.2 18.1 54 5 B E H X S+ 0 0 80 -4,-3.1 4,-2.2 1,-0.2 5,-0.2 0.952 111.1 53.5 -51.8 -51.6 13.6 45.4 20.8 55 6 B L H X S+ 0 0 2 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.934 114.0 43.4 -48.6 -50.5 11.4 43.6 23.4 56 7 B L H X S+ 0 0 33 -4,-3.9 4,-1.6 1,-0.2 3,-0.3 0.930 110.4 52.7 -60.5 -53.8 11.8 40.5 21.3 57 8 B K H X S+ 0 0 117 -4,-3.4 4,-1.1 1,-0.2 -1,-0.2 0.851 108.6 54.0 -51.7 -40.1 15.5 40.8 20.6 58 9 B L H X S+ 0 0 13 -4,-2.2 4,-2.9 -5,-0.3 -1,-0.2 0.883 106.3 47.7 -62.0 -46.2 16.1 41.1 24.3 59 10 B E H X S+ 0 0 0 -4,-1.4 4,-3.4 -3,-0.3 5,-0.2 0.801 107.4 58.3 -72.9 -26.1 14.4 38.0 25.4 60 11 B L H X S+ 0 0 87 -4,-1.6 4,-0.7 2,-0.2 -1,-0.2 0.816 110.7 43.5 -69.5 -31.2 16.3 36.2 22.6 61 12 B Q H X S+ 0 0 83 -4,-1.1 4,-2.9 2,-0.2 -2,-0.2 0.882 116.5 46.7 -73.5 -50.6 19.4 37.4 24.5 62 13 B L H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 5,-0.3 0.976 112.6 47.9 -60.4 -53.5 18.0 36.5 27.8 63 14 B I H X S+ 0 0 20 -4,-3.4 4,-1.3 1,-0.2 -1,-0.2 0.822 112.5 49.9 -60.6 -30.8 16.8 33.1 26.9 64 15 B K H X S+ 0 0 126 -4,-0.7 4,-1.8 -5,-0.2 -1,-0.2 0.925 109.6 52.1 -74.2 -40.8 20.2 32.3 25.2 65 16 B Q H X S+ 0 0 52 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.851 109.6 48.3 -64.7 -29.7 22.0 33.5 28.4 66 17 B Y H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.842 106.2 57.3 -74.2 -37.1 19.9 31.2 30.6 67 18 B R H X S+ 0 0 119 -4,-1.3 4,-0.9 -5,-0.3 -2,-0.2 0.933 108.4 46.7 -60.5 -45.4 20.4 28.2 28.4 68 19 B E H >X S+ 0 0 86 -4,-1.8 4,-0.9 2,-0.2 3,-0.8 0.946 111.4 52.1 -62.0 -47.0 24.2 28.6 28.8 69 20 B A H >X S+ 0 0 5 -4,-1.7 4,-2.3 1,-0.3 3,-1.0 0.920 104.1 55.9 -57.2 -42.0 23.8 29.0 32.6 70 21 B L H 3< S+ 0 0 20 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.822 99.1 63.9 -62.3 -26.6 21.7 25.8 32.8 71 22 B E H << S+ 0 0 156 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.852 113.5 31.3 -63.4 -33.7 24.8 24.1 31.1 72 23 B Y H << S+ 0 0 198 -3,-1.0 -2,-0.2 -4,-0.9 -1,-0.1 0.893 133.5 16.9 -91.3 -49.7 26.9 24.9 34.2 73 24 B V < - 0 0 56 -4,-2.3 -3,-0.2 2,-0.1 -2,-0.1 0.950 68.6-148.4 -94.8 -72.4 24.6 24.8 37.2 74 25 B K + 0 0 135 -5,-0.4 -4,-0.1 1,-0.3 -3,-0.0 0.889 28.0 165.9 87.5 54.5 21.2 23.1 36.8 75 26 B L >> - 0 0 47 1,-0.1 4,-1.0 -6,-0.1 3,-0.8 -0.920 34.7-140.9 -95.0 122.8 19.0 25.2 39.1 76 27 B P H 3> S+ 0 0 108 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.725 98.7 59.8 -64.7 -17.8 15.4 24.2 38.2 77 28 B V H 3> S+ 0 0 39 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.854 100.1 55.9 -77.7 -31.3 14.2 27.8 38.6 78 29 B L H <> S+ 0 0 0 -3,-0.8 4,-1.1 1,-0.2 -1,-0.2 0.862 110.3 46.3 -67.5 -30.9 16.6 28.9 35.9 79 30 B A H X S+ 0 0 33 -4,-1.0 4,-1.5 2,-0.2 -2,-0.2 0.870 110.2 54.1 -78.5 -41.1 14.9 26.3 33.8 80 31 B K H >X S+ 0 0 88 -4,-2.0 4,-1.4 1,-0.2 3,-0.8 0.990 106.2 50.6 -56.7 -61.5 11.5 27.6 34.9 81 32 B I H 3X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.868 104.5 60.0 -45.8 -40.2 12.3 31.2 33.9 82 33 B L H 3X S+ 0 0 9 -4,-1.1 4,-3.5 2,-0.2 -1,-0.2 0.906 99.7 55.8 -54.2 -49.7 13.4 29.9 30.4 83 34 B E H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 3,-0.5 0.981 109.3 47.9 -58.2 -57.1 11.0 33.5 28.2 86 37 B E H 3X S+ 0 0 69 -4,-3.5 4,-2.2 1,-0.2 3,-0.3 0.954 111.8 51.6 -45.0 -59.4 10.1 31.0 25.4 87 38 B K H 3X S+ 0 0 30 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.845 107.4 53.0 -47.7 -42.1 6.4 31.9 26.1 88 39 B H H X S+ 0 0 21 -4,-1.9 4,-4.5 -3,-0.3 3,-0.9 0.962 112.8 49.6 -53.3 -56.0 8.8 35.4 22.3 90 41 B E H 3X S+ 0 0 98 -4,-2.2 4,-1.9 1,-0.3 -2,-0.2 0.971 115.4 44.6 -42.6 -64.1 5.9 33.3 21.2 91 42 B W H 3X S+ 0 0 60 -4,-2.7 4,-1.0 2,-0.2 -1,-0.3 0.595 116.9 44.1 -54.9 -27.1 3.6 36.1 22.6 92 43 B L H 0 0 129 0, 0.0 4,-0.6 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 6.5 28.3 36.5 38.5 100 2 C Y T 4 + 0 0 87 2,-0.1 4,-0.3 3,-0.1 -31,-0.1 0.566 360.0 41.3 -93.0 -16.4 26.6 34.5 35.8 101 3 C L T > S+ 0 0 12 2,-0.1 4,-1.5 3,-0.1 -1,-0.1 0.615 107.6 59.8 -97.7 -30.5 23.3 35.3 37.5 102 4 C R H > S+ 0 0 118 2,-0.2 4,-1.9 1,-0.2 -2,-0.1 0.898 108.0 45.7 -64.9 -45.9 24.1 38.9 38.3 103 5 C E H X S+ 0 0 81 -4,-0.6 4,-1.5 1,-0.2 5,-0.2 0.882 112.1 53.0 -63.1 -42.2 24.5 39.6 34.5 104 6 C L H > S+ 0 0 0 -4,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.820 107.3 50.3 -61.5 -36.4 21.3 37.7 34.0 105 7 C L H X S+ 0 0 31 -4,-1.5 4,-1.9 1,-0.2 -2,-0.2 0.886 105.0 59.6 -76.3 -31.6 19.5 39.9 36.5 106 8 C K H X S+ 0 0 117 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.841 108.1 43.0 -59.0 -40.4 20.9 42.9 34.7 107 9 C L H X S+ 0 0 14 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.854 111.5 54.8 -77.0 -31.5 19.1 41.9 31.4 108 10 C E H X S+ 0 0 0 -4,-1.5 4,-1.2 1,-0.2 -2,-0.2 0.903 110.6 46.7 -64.8 -39.3 15.9 41.0 33.2 109 11 C L H X S+ 0 0 82 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.837 109.6 52.0 -73.6 -39.5 15.9 44.5 34.7 110 12 C Q H X S+ 0 0 84 -4,-1.5 4,-1.9 1,-0.2 3,-0.2 0.951 110.0 52.3 -60.6 -44.6 16.6 46.2 31.4 111 13 C L H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.3 -2,-0.2 0.794 104.7 51.9 -66.1 -32.0 13.7 44.3 29.9 112 14 C I H X S+ 0 0 36 -4,-1.2 4,-2.7 2,-0.2 -1,-0.3 0.824 109.7 52.6 -76.1 -29.5 11.1 45.3 32.6 113 15 C K H X S+ 0 0 99 -4,-1.3 4,-2.7 -3,-0.2 -2,-0.2 0.853 109.8 46.2 -65.4 -43.8 12.1 48.9 31.9 114 16 C Q H X S+ 0 0 30 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.908 111.9 52.6 -67.2 -39.8 11.5 48.6 28.2 115 17 C Y H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.990 111.8 45.0 -60.6 -62.8 8.3 46.8 28.9 116 18 C R H X S+ 0 0 144 -4,-2.7 4,-1.0 2,-0.2 -2,-0.2 0.817 113.2 50.7 -44.2 -46.4 7.1 49.7 31.2 117 19 C E H >X S+ 0 0 117 -4,-2.7 3,-2.6 2,-0.2 4,-1.0 0.999 109.7 51.4 -55.3 -62.5 8.4 52.3 28.6 118 20 C A H >X S+ 0 0 7 -4,-2.9 3,-1.6 1,-0.3 4,-1.3 0.860 106.0 55.0 -33.3 -66.6 6.4 50.4 25.9 119 21 C L H 3< S+ 0 0 39 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.670 96.6 64.0 -46.3 -27.9 3.2 50.5 28.1 120 22 C E H << S+ 0 0 179 -3,-2.6 -1,-0.3 -4,-1.0 -2,-0.2 0.852 116.3 28.5 -68.3 -36.9 3.2 54.3 28.5 121 23 C Y H << S+ 0 0 197 -3,-1.6 -2,-0.2 -4,-1.0 -3,-0.1 0.932 135.3 17.4 -80.9 -74.1 2.7 54.8 24.8 122 24 C V S < S- 0 0 45 -4,-1.3 -3,-0.2 2,-0.0 -2,-0.1 0.954 79.3-152.5 -71.1 -59.6 0.8 51.8 23.3 123 25 C K - 0 0 129 -5,-0.3 -4,-0.1 1,-0.2 -3,-0.1 0.909 16.9-179.9 76.4 97.7 -0.8 50.0 26.2 124 26 C L >> - 0 0 46 1,-0.1 4,-1.6 0, 0.0 3,-0.9 -0.975 33.0-133.5-129.8 125.0 -1.3 46.2 25.6 125 27 C P T 34 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.683 110.5 44.0 -39.8 -31.9 -2.9 43.7 28.0 126 28 C V T >> S+ 0 0 36 2,-0.2 4,-2.7 3,-0.1 3,-0.7 0.761 101.4 65.8 -91.7 -29.0 -0.1 41.2 27.3 127 29 C L H <> S+ 0 0 0 -3,-0.9 4,-1.5 1,-0.3 -1,-0.1 0.887 108.1 42.7 -61.0 -31.5 2.7 43.9 27.5 128 30 C A H 3X S+ 0 0 38 -4,-1.6 4,-1.6 2,-0.2 -1,-0.3 0.602 108.1 60.9 -85.5 -9.5 1.7 44.2 31.2 129 31 C K H <> S+ 0 0 105 -3,-0.7 4,-2.3 -5,-0.3 -2,-0.2 0.915 105.6 46.7 -80.3 -42.6 1.4 40.4 31.5 130 32 C I H X S+ 0 0 0 -4,-2.7 4,-3.8 2,-0.2 5,-0.3 0.959 107.0 57.5 -60.1 -49.1 5.0 40.0 30.6 131 33 C L H X S+ 0 0 9 -4,-1.5 4,-2.0 -5,-0.2 5,-0.2 0.957 106.3 49.6 -51.2 -50.3 6.0 42.8 33.1 132 34 C E H >X S+ 0 0 112 -4,-1.6 4,-1.3 1,-0.2 3,-0.9 0.948 114.4 45.6 -49.8 -57.1 4.3 40.7 35.9 133 35 C D H >X S+ 0 0 14 -4,-2.3 4,-1.7 1,-0.3 3,-1.3 0.949 109.4 54.1 -49.5 -56.4 6.3 37.6 34.7 134 36 C E H 3X S+ 0 0 0 -4,-3.8 4,-1.3 1,-0.3 -1,-0.3 0.806 105.1 56.6 -50.4 -32.6 9.6 39.6 34.4 135 37 C E H < S+ 0 0 115 -4,-1.7 3,-1.1 2,-0.2 -1,-0.2 0.933 113.0 48.4 -61.3 -40.3 16.5 34.7 46.1 144 46 C I H 3< S+ 0 0 58 -4,-2.1 -2,-0.3 1,-0.3 -1,-0.2 0.999 112.1 47.4 -59.9 -52.2 19.4 33.0 44.3 145 47 C L H 3< 0 0 44 -4,-3.4 -1,-0.3 1,-0.1 -2,-0.2 0.517 360.0 360.0 -66.7 -1.7 21.6 36.0 44.9 146 48 C G << 0 0 90 -3,-1.1 -3,-0.2 -4,-0.6 -1,-0.1 0.701 360.0 360.0 68.8 360.0 20.5 36.0 48.6