==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CALCIUM-BINDING PROTEIN 19-JAN-98 1A29 . COMPND 2 MOLECULE: CALMODULIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR ZS.BOCSKEI,V.HARMAT,B.G.VERTESSY,J.OVADI,G.NARAY-SZABO . 144 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 101 70.1 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 . 5 3.5 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 . 12 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 47.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.4 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 1 1 1 4 0 0 1 0 0 0 0 0 0 0 0 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 . 1 1 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 . 1 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 3 A Q 0 0 219 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 173.7 20.4 12.6 29.7 2 4 A L - 0 0 68 4,-0.1 2,-0.2 3,-0.1 69,-0.0 -0.603 360.0-164.2 -77.8 110.6 19.2 9.0 29.1 3 5 A T > - 0 0 84 -2,-0.7 4,-2.2 1,-0.1 3,-0.3 -0.495 34.9-110.9 -89.2 159.3 15.4 8.8 29.4 4 6 A E H > S+ 0 0 82 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.715 121.3 57.3 -60.6 -20.5 13.5 5.4 29.8 5 7 A E H > S+ 0 0 52 2,-0.2 4,-1.6 1,-0.1 -1,-0.2 0.908 105.9 46.6 -75.4 -44.8 12.3 6.1 26.3 6 8 A Q H > S+ 0 0 71 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.870 111.0 53.2 -64.7 -38.5 15.8 6.4 24.8 7 9 A I H X S+ 0 0 63 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.861 108.3 49.7 -66.6 -36.2 16.8 3.2 26.6 8 10 A A H X S+ 0 0 63 -4,-1.2 4,-0.9 -5,-0.2 -1,-0.2 0.845 111.2 50.0 -71.3 -33.6 13.9 1.3 25.2 9 11 A E H >X S+ 0 0 117 -4,-1.6 4,-1.9 1,-0.2 3,-0.5 0.894 105.1 54.7 -72.0 -41.7 14.7 2.5 21.6 10 12 A F H 3X S+ 0 0 44 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.752 105.6 56.7 -63.5 -22.7 18.4 1.5 21.8 11 13 A K H 3X S+ 0 0 103 -4,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.821 104.5 50.3 -75.4 -35.2 17.1 -2.0 22.8 12 14 A E H << S+ 0 0 103 -4,-0.9 4,-0.3 -3,-0.5 -2,-0.2 0.892 112.1 47.4 -67.4 -43.2 15.0 -2.2 19.5 13 15 A A H >X S+ 0 0 36 -4,-1.9 4,-0.9 2,-0.2 3,-0.9 0.866 110.5 53.1 -65.8 -38.5 18.1 -1.2 17.5 14 16 A F H >X S+ 0 0 4 -4,-1.6 4,-2.3 1,-0.3 3,-1.2 0.943 104.5 54.5 -62.6 -48.4 20.2 -3.7 19.4 15 17 A S H 3< S+ 0 0 51 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.569 99.5 63.4 -63.5 -11.6 17.7 -6.5 18.6 16 18 A L H <4 S+ 0 0 30 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.827 109.9 37.5 -80.2 -33.6 18.1 -5.6 14.9 17 19 A F H << S+ 0 0 57 -3,-1.2 2,-1.9 -4,-0.9 3,-0.2 0.796 106.3 72.2 -81.8 -34.8 21.8 -6.6 15.0 18 20 A D >< + 0 0 13 -4,-2.3 3,-0.6 1,-0.2 -1,-0.2 -0.538 60.7 164.4 -84.6 74.8 21.0 -9.5 17.3 19 21 A K T 3 S+ 0 0 100 -2,-1.9 -1,-0.2 1,-0.2 -2,-0.1 0.896 74.6 44.6 -57.6 -47.1 19.3 -11.6 14.7 20 22 A D T 3 S- 0 0 103 -3,-0.2 -1,-0.2 4,-0.2 -2,-0.1 0.568 103.3-130.8 -77.8 -9.1 19.4 -14.9 16.7 21 23 A G < + 0 0 56 -3,-0.6 -2,-0.1 -6,-0.1 -3,-0.1 0.762 64.2 134.8 65.0 27.7 18.3 -13.1 19.9 22 24 A D S S- 0 0 86 2,-0.3 -1,-0.1 1,-0.0 3,-0.1 0.404 77.4-106.6 -87.5 1.2 21.1 -14.6 22.0 23 25 A G S S+ 0 0 33 1,-0.2 40,-0.4 -5,-0.1 2,-0.3 0.571 89.5 84.3 86.9 9.4 21.9 -11.3 23.7 24 26 A T - 0 0 28 38,-0.1 2,-0.8 39,-0.1 -2,-0.3 -0.999 68.6-133.6-146.2 143.5 25.2 -10.5 21.8 25 27 A I B -A 61 0A 7 36,-2.8 36,-1.0 -2,-0.3 2,-0.1 -0.846 31.0-169.0 -98.9 105.8 26.2 -9.0 18.5 26 28 A T > - 0 0 29 -2,-0.8 4,-2.2 -9,-0.2 5,-0.2 -0.405 37.7-102.9 -88.7 167.3 28.8 -11.2 16.8 27 29 A T H > S+ 0 0 45 32,-0.3 4,-2.2 1,-0.2 5,-0.1 0.824 122.2 57.3 -57.7 -35.9 31.0 -10.4 13.7 28 30 A K H > S+ 0 0 152 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.940 108.0 46.0 -61.7 -47.1 28.7 -12.6 11.6 29 31 A E H > S+ 0 0 13 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.916 110.5 51.0 -64.0 -45.2 25.6 -10.5 12.6 30 32 A L H X S+ 0 0 21 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.948 110.4 53.0 -57.8 -44.4 27.3 -7.1 12.1 31 33 A G H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.841 107.5 46.9 -59.6 -43.9 28.3 -8.3 8.6 32 34 A T H X S+ 0 0 56 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.850 113.0 51.7 -69.9 -30.7 24.9 -9.4 7.4 33 35 A V H X S+ 0 0 6 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.923 109.6 48.7 -70.3 -42.1 23.4 -6.1 8.7 34 36 A M H <>S+ 0 0 38 -4,-2.6 5,-2.7 1,-0.2 -2,-0.2 0.826 107.9 53.8 -68.8 -31.3 26.1 -4.1 6.8 35 37 A R H ><5S+ 0 0 125 -4,-1.7 3,-1.4 1,-0.2 -1,-0.2 0.836 103.4 57.2 -72.1 -28.9 25.5 -6.0 3.6 36 38 A S H 3<5S+ 0 0 44 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.860 105.2 52.5 -65.9 -35.3 21.7 -5.2 3.9 37 39 A L T 3<5S- 0 0 53 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.018 126.5-102.0 -89.2 24.5 22.8 -1.5 3.9 38 40 A G T < 5S+ 0 0 66 -3,-1.4 -3,-0.2 1,-0.2 2,-0.2 0.519 84.5 122.3 70.3 4.5 24.8 -1.9 0.8 39 41 A Q < - 0 0 82 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.484 44.9-159.7 -93.0 169.1 28.2 -2.1 2.5 40 42 A N - 0 0 124 -2,-0.2 2,-0.1 -3,-0.1 -9,-0.1 -0.535 11.8-179.6-152.5 79.2 30.7 -4.9 2.3 41 43 A P - 0 0 10 0, 0.0 2,-0.1 0, 0.0 -6,-0.0 -0.425 25.4-122.9 -79.3 155.4 33.3 -5.3 5.1 42 44 A T > - 0 0 60 -2,-0.1 4,-1.5 1,-0.1 5,-0.1 -0.337 35.6 -97.1 -85.7 174.8 36.0 -8.0 5.1 43 45 A E H > S+ 0 0 142 1,-0.2 4,-0.9 2,-0.2 5,-0.1 0.825 126.6 52.9 -63.4 -27.5 36.4 -10.4 8.1 44 46 A A H > S+ 0 0 42 2,-0.2 4,-1.7 1,-0.2 3,-0.2 0.876 104.8 50.6 -74.3 -44.3 39.1 -8.1 9.3 45 47 A E H > S+ 0 0 97 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.831 109.6 54.1 -64.2 -31.4 37.1 -4.8 9.2 46 48 A L H X S+ 0 0 14 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.782 106.8 49.9 -73.3 -30.0 34.4 -6.6 11.2 47 49 A Q H X S+ 0 0 125 -4,-0.9 4,-1.7 -3,-0.2 -2,-0.2 0.841 110.7 50.5 -77.0 -32.9 36.8 -7.7 14.0 48 50 A D H X S+ 0 0 108 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.911 109.6 48.7 -69.6 -45.1 38.1 -4.2 14.3 49 51 A M H X S+ 0 0 63 -4,-1.9 4,-0.8 2,-0.2 5,-0.2 0.915 112.5 48.1 -61.6 -46.6 34.6 -2.5 14.6 50 52 A I H >X S+ 0 0 9 -4,-1.4 4,-3.1 1,-0.2 3,-0.9 0.914 111.5 53.2 -60.5 -39.0 33.6 -5.1 17.2 51 53 A N H 3< S+ 0 0 62 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.871 99.2 60.5 -63.7 -41.0 36.9 -4.3 18.9 52 54 A E H 3< S+ 0 0 164 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.726 121.3 26.0 -59.7 -23.1 36.3 -0.5 19.0 53 55 A V H << S+ 0 0 33 -3,-0.9 2,-1.0 -4,-0.8 -2,-0.2 0.677 93.3 101.7-112.5 -29.1 33.2 -1.2 21.2 54 56 A D < + 0 0 20 -4,-3.1 7,-0.1 -5,-0.2 5,-0.1 -0.455 42.8 173.4 -66.3 100.2 34.0 -4.5 22.9 55 57 A A S S+ 0 0 89 -2,-1.0 -1,-0.2 1,-0.2 6,-0.1 0.972 75.5 42.7 -72.7 -58.5 35.0 -3.4 26.4 56 58 A D S S- 0 0 99 4,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.536 104.2-129.5 -68.0 -9.0 35.3 -6.7 28.2 57 59 A G + 0 0 56 3,-0.1 -1,-0.1 -6,-0.1 4,-0.1 0.726 64.6 134.7 67.2 27.5 37.1 -8.2 25.2 58 60 A N S S- 0 0 85 2,-0.3 -1,-0.1 1,-0.0 3,-0.1 0.373 77.0-110.1 -87.8 6.9 35.0 -11.3 24.9 59 61 A G S S+ 0 0 42 1,-0.2 -32,-0.3 -9,-0.1 2,-0.3 0.322 90.0 85.1 84.4 -8.1 34.6 -10.8 21.1 60 62 A T S S- 0 0 26 -34,-0.1 2,-0.5 -33,-0.0 -2,-0.3 -0.832 70.8-129.0-124.8 163.8 30.9 -10.0 21.3 61 63 A I B -A 25 0A 7 -36,-1.0 -36,-2.8 -2,-0.3 2,-0.1 -0.954 25.1-174.1-115.9 118.4 28.8 -6.9 22.0 62 64 A D > - 0 0 42 -2,-0.5 4,-2.5 -38,-0.2 5,-0.2 -0.432 44.8 -89.2-100.2-179.6 26.1 -7.0 24.6 63 65 A F H > S+ 0 0 39 -40,-0.4 4,-3.8 2,-0.2 5,-0.3 0.906 124.3 54.2 -58.3 -44.9 23.5 -4.3 25.4 64 66 A P H > S+ 0 0 83 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.971 113.3 41.5 -53.9 -54.4 25.7 -2.6 28.0 65 67 A E H > S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.896 117.6 49.2 -59.1 -41.6 28.6 -2.2 25.5 66 68 A F H X S+ 0 0 7 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.941 111.2 48.4 -62.2 -50.6 26.1 -1.2 22.8 67 69 A L H X S+ 0 0 30 -4,-3.8 4,-2.3 1,-0.2 -2,-0.2 0.855 109.7 52.7 -59.4 -40.0 24.3 1.3 25.0 68 70 A T H X S+ 0 0 99 -4,-2.4 4,-1.6 -5,-0.3 -1,-0.2 0.902 109.5 49.2 -62.6 -43.3 27.6 2.9 26.1 69 71 A M H < S+ 0 0 97 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.920 115.1 43.9 -60.6 -47.6 28.6 3.3 22.4 70 72 A M H < S+ 0 0 78 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.815 111.1 54.6 -68.1 -35.1 25.3 4.9 21.5 71 73 A A H < S+ 0 0 50 -4,-2.3 2,-0.4 -5,-0.2 -1,-0.2 0.793 84.5 94.3 -71.7 -32.2 25.2 7.2 24.6 72 74 A R S < S- 0 0 69 -4,-1.6 2,-0.6 -5,-0.1 -4,-0.0 -0.512 78.5-131.6 -66.7 119.6 28.6 8.7 23.9 73 75 A K - 0 0 103 -2,-0.4 2,-0.4 1,-0.0 71,-0.1 -0.656 23.5-166.1 -79.4 114.9 28.0 12.0 22.0 74 76 A M - 0 0 76 -2,-0.6 2,-0.1 69,-0.3 -1,-0.0 -0.857 5.9-148.7-104.6 135.3 30.3 12.3 19.0 75 77 A K > - 0 0 74 -2,-0.4 3,-0.6 1,-0.2 -1,-0.0 -0.419 24.9 -88.4 -95.8 173.1 30.7 15.6 17.1 76 78 A D T 3 S+ 0 0 56 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.064 102.0 53.1 -68.4-175.9 31.4 16.4 13.4 77 79 A T T 3 S+ 0 0 100 1,-0.1 2,-1.4 0, 0.0 3,-0.4 0.019 88.8 94.2 73.1 -29.9 34.8 16.7 11.7 78 80 A D S < S- 0 0 74 -3,-0.6 -1,-0.1 -2,-0.4 -4,-0.0 -0.716 115.9 -21.4 -92.8 80.3 35.4 13.2 13.2 79 81 A S S > S+ 0 0 83 -2,-1.4 4,-0.9 3,-0.1 -1,-0.3 0.972 72.6 165.8 79.4 66.3 34.2 11.3 10.1 80 82 A E H > S+ 0 0 96 -3,-0.4 4,-1.5 1,-0.2 3,-0.2 0.816 79.8 58.5 -74.7 -32.0 32.0 13.7 8.1 81 83 A E H > S+ 0 0 113 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.709 98.8 59.1 -70.0 -21.7 32.3 11.3 5.2 82 84 A E H > S+ 0 0 56 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.877 104.7 48.7 -74.3 -38.6 30.8 8.5 7.3 83 85 A I H X S+ 0 0 30 -4,-0.9 4,-2.4 2,-0.2 -2,-0.2 0.859 110.3 52.4 -67.7 -35.7 27.7 10.6 7.8 84 86 A R H X S+ 0 0 95 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.875 108.1 50.2 -68.0 -39.0 27.5 11.2 4.1 85 87 A E H X S+ 0 0 28 -4,-1.6 4,-1.0 2,-0.2 -2,-0.2 0.922 110.8 50.0 -64.5 -43.5 27.8 7.5 3.3 86 88 A A H >X S+ 0 0 33 -4,-2.0 4,-0.9 1,-0.2 3,-0.7 0.908 107.6 53.3 -61.4 -44.6 25.0 6.8 5.8 87 89 A F H >X S+ 0 0 3 -4,-2.4 4,-2.6 1,-0.2 3,-1.2 0.942 106.0 55.5 -56.3 -45.6 22.8 9.5 4.2 88 90 A R H 3< S+ 0 0 141 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.710 97.2 60.2 -61.0 -28.1 23.3 7.8 0.8 89 91 A V H << S+ 0 0 39 -4,-1.0 -1,-0.3 -3,-0.7 3,-0.2 0.804 115.3 37.2 -72.6 -23.7 22.0 4.4 1.9 90 92 A F H << S+ 0 0 41 -3,-1.2 2,-2.4 -4,-0.9 9,-0.2 0.864 105.2 65.9 -90.2 -47.3 18.7 6.1 2.7 91 93 A D >< + 0 0 12 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 -0.425 66.4 170.1 -78.4 68.9 18.5 8.6 -0.2 92 94 A K T 3 S+ 0 0 81 -2,-2.4 -1,-0.2 1,-0.3 6,-0.1 0.828 73.1 45.1 -48.7 -47.4 18.2 5.8 -2.8 93 95 A D T 3 S- 0 0 103 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.427 104.1-129.8 -81.2 0.9 17.4 8.0 -5.7 94 96 A G < + 0 0 58 -3,-2.0 -2,-0.1 -6,-0.2 -3,-0.1 0.651 66.0 133.7 59.5 20.0 20.1 10.5 -4.8 95 97 A N S S- 0 0 81 2,-0.2 -1,-0.1 1,-0.1 3,-0.1 0.458 78.6-106.3 -79.5 -1.5 17.8 13.5 -5.0 96 98 A G S S+ 0 0 25 -5,-0.2 40,-0.7 1,-0.1 2,-0.4 0.381 90.4 90.7 94.9 -3.7 19.0 14.9 -1.7 97 99 A Y E -B 135 0B 85 38,-0.2 2,-0.7 39,-0.1 -2,-0.2 -0.984 66.8-139.8-132.9 128.6 15.9 14.0 0.4 98 100 A I E -B 134 0B 7 36,-2.8 36,-1.8 -2,-0.4 2,-0.1 -0.738 31.7-161.9 -83.0 112.9 15.1 10.9 2.5 99 101 A S > - 0 0 28 -2,-0.7 4,-1.4 -9,-0.2 5,-0.1 -0.413 31.9-104.5 -88.0 174.1 11.4 10.4 1.7 100 102 A A H > S+ 0 0 36 32,-0.2 4,-1.8 1,-0.2 5,-0.1 0.840 123.0 51.5 -67.6 -35.3 9.1 8.2 3.8 101 103 A A H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.826 107.6 52.8 -72.1 -29.3 9.2 5.5 1.2 102 104 A E H > S+ 0 0 14 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.829 109.5 48.2 -74.5 -32.0 13.0 5.5 1.2 103 105 A L H X S+ 0 0 13 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.890 110.9 52.0 -72.9 -41.6 13.1 5.1 5.0 104 106 A R H X S+ 0 0 72 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.866 107.4 51.3 -63.8 -39.8 10.6 2.2 4.8 105 107 A H H X S+ 0 0 117 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.927 109.8 49.4 -65.0 -43.3 12.6 0.3 2.2 106 108 A V H X S+ 0 0 15 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.903 113.9 46.5 -62.2 -41.3 15.8 0.6 4.3 107 109 A M H X>S+ 0 0 22 -4,-2.0 5,-2.7 2,-0.2 4,-0.5 0.871 107.5 56.3 -69.8 -37.3 13.9 -0.7 7.3 108 110 A T H ><5S+ 0 0 94 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.924 107.2 50.9 -59.4 -43.5 12.2 -3.5 5.4 109 111 A N H 3<5S+ 0 0 106 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.874 107.0 52.9 -60.7 -41.4 15.7 -4.7 4.4 110 112 A L H 3<5S- 0 0 20 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.514 121.8-107.6 -73.2 -6.5 16.9 -4.7 8.0 111 113 A G T <<5S+ 0 0 59 -3,-1.2 2,-0.5 -4,-0.5 -3,-0.2 0.627 71.0 144.3 89.6 14.1 13.9 -6.8 9.0 112 114 A E < - 0 0 36 -5,-2.7 2,-0.8 -6,-0.1 -1,-0.3 -0.761 42.0-147.4 -90.6 125.5 11.9 -4.1 10.7 113 115 A K + 0 0 91 -2,-0.5 2,-0.4 -3,-0.1 -5,-0.0 -0.848 27.4 179.3 -93.9 108.7 8.2 -4.2 10.3 114 116 A L - 0 0 24 -2,-0.8 2,-0.2 -10,-0.1 -6,-0.0 -0.924 20.4-144.7-118.6 140.6 6.9 -0.6 10.3 115 117 A T >> - 0 0 69 -2,-0.4 4,-1.8 1,-0.1 3,-0.9 -0.544 35.5-104.3 -93.1 162.0 3.5 0.9 10.0 116 118 A D H 3> S+ 0 0 109 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.779 122.6 58.2 -55.9 -29.7 2.8 4.2 8.2 117 119 A E H 3> S+ 0 0 156 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.872 107.6 47.4 -67.4 -37.5 2.3 5.8 11.6 118 120 A E H <> S+ 0 0 73 -3,-0.9 4,-1.3 2,-0.2 -2,-0.2 0.852 109.3 50.4 -74.0 -38.7 5.9 4.8 12.5 119 121 A V H X S+ 0 0 3 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.886 112.3 47.6 -68.7 -40.1 7.6 5.9 9.3 120 122 A D H X S+ 0 0 79 -4,-1.6 4,-3.1 1,-0.2 -1,-0.2 0.878 109.7 53.7 -67.2 -39.4 6.0 9.4 9.5 121 123 A E H X S+ 0 0 67 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.785 108.2 49.1 -66.8 -30.4 7.0 9.8 13.2 122 124 A M H X S+ 0 0 83 -4,-1.3 4,-0.6 2,-0.2 -1,-0.2 0.847 114.6 45.9 -75.5 -35.5 10.6 9.0 12.5 123 125 A I H >X S+ 0 0 10 -4,-1.5 4,-2.6 2,-0.2 3,-1.0 0.921 109.5 54.8 -70.3 -45.8 10.5 11.6 9.7 124 126 A R H 3< S+ 0 0 148 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.891 104.8 53.4 -54.7 -48.1 8.7 14.1 11.9 125 127 A E H 3< S+ 0 0 141 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.694 117.5 36.3 -65.1 -20.1 11.4 13.9 14.6 126 128 A A H << S+ 0 0 11 -3,-1.0 -2,-0.2 -4,-0.6 -1,-0.2 0.707 94.9 97.7-102.5 -27.7 14.2 14.6 12.2 127 129 A D < + 0 0 31 -4,-2.6 7,-0.1 1,-0.2 -4,-0.0 -0.436 40.7 169.8 -65.3 127.8 12.4 17.1 9.9 128 130 A I S S+ 0 0 103 -2,-0.2 -1,-0.2 0, 0.0 6,-0.1 0.798 75.7 43.2-105.3 -54.2 13.2 20.7 10.9 129 131 A D S S- 0 0 95 4,-0.2 -2,-0.1 1,-0.1 5,-0.1 0.530 105.1-123.1 -72.8 -7.3 11.7 22.8 8.1 130 132 A G S S+ 0 0 58 3,-0.2 -1,-0.1 -6,-0.1 -6,-0.0 0.689 70.7 130.3 74.9 20.9 8.5 20.7 8.0 131 133 A D S S- 0 0 70 2,-0.3 3,-0.1 1,-0.0 -1,-0.1 0.447 77.9-114.6 -84.9 0.7 8.6 19.6 4.4 132 134 A G S S+ 0 0 39 1,-0.3 2,-0.3 -9,-0.1 -32,-0.2 0.701 87.4 86.4 74.7 19.1 8.0 16.0 5.5 133 135 A Q S S- 0 0 60 -34,-0.1 2,-0.6 -10,-0.1 -2,-0.3 -0.923 74.6-122.0-142.4 163.4 11.4 14.9 4.2 134 136 A V E -B 98 0B 6 -36,-1.8 -36,-2.8 -2,-0.3 2,-0.2 -0.943 25.1-168.8-116.3 111.3 15.0 14.9 5.5 135 137 A N E > -B 97 0B 22 -2,-0.6 4,-2.3 -38,-0.2 3,-0.3 -0.489 42.9 -92.5 -89.3 169.3 17.6 16.7 3.7 136 138 A Y H > S+ 0 0 34 -40,-0.7 4,-2.3 1,-0.2 5,-0.1 0.830 124.0 53.6 -50.2 -40.4 21.4 16.4 4.4 137 139 A E H > S+ 0 0 115 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.941 110.8 44.8 -63.2 -48.5 21.4 19.3 6.8 138 140 A E H > S+ 0 0 7 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.880 112.3 54.1 -63.1 -37.3 18.6 17.9 9.0 139 141 A F H X S+ 0 0 7 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.911 104.1 54.5 -63.4 -45.1 20.2 14.4 8.8 140 142 A V H >X S+ 0 0 38 -4,-2.3 4,-2.1 1,-0.2 3,-0.7 0.937 107.3 49.8 -54.9 -50.9 23.6 15.7 10.1 141 143 A Q H 3< S+ 0 0 123 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.873 102.1 60.6 -57.2 -44.5 22.0 17.3 13.2 142 144 A M H 3< S+ 0 0 102 -4,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.862 110.4 44.0 -50.9 -38.7 20.1 14.2 14.2 143 145 A M H << 0 0 94 -4,-1.2 -69,-0.3 -3,-0.7 -2,-0.2 0.968 360.0 360.0 -72.1 -57.9 23.5 12.4 14.4 144 146 A T < 0 0 86 -4,-2.1 -2,-0.2 -71,-0.1 -1,-0.2 0.674 360.0 360.0 -63.9 360.0 25.4 15.1 16.3